#------------------------------------------------------------------------------
#$Date: 2015-09-06 02:13:43 +0200 (dom 06 de sep de 2015) $
#$Revision: 154731 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/60/4086088.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_4086088
loop_
_publ_author_name
'Arndt, Stefan'
'Kramer, Mathias U.'
'Fegler, Waldemar'
'Nakajima, Yumiko'
'Del Rosal, Iker'
'Poteau, Romuald'
'Spaniol, Thomas P.'
'Maron, Laurent'
'Okuda, Jun'
_publ_section_title
;
 Yttrium Dihydride Cation [YH2(THF)2]+n: Aggregate Formation and Reaction
 with (NNNN)-Type Macrocycles
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3739
_journal_paper_doi               10.1021/acs.organomet.5b00422
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C24 H60 N8 Y2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C44 H42 B F24 N4 Y'
_chemical_formula_weight         1182.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                102.7211(15)
_cell_angle_beta                 94.4327(15)
_cell_angle_gamma                97.0774(15)
_cell_formula_units_Z            2
_cell_length_a                   12.3057(8)
_cell_length_b                   13.0132(8)
_cell_length_c                   16.3156(10)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.16
_cell_volume                     2514.4(3)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.1616
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30546
_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         26.353
_diffrn_reflns_theta_min         2.158
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  1.092
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0573
_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)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5246
_reflns_number_total             10257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00422_si_008.cif
_cod_data_source_block           6c
_cod_depositor_comments
'Adding full bibliography for 4086086--4086089.cif.'
_cod_database_code               4086088
_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_min   0.765
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.48092(4) 0.42962(4) 0.41021(3) 0.02892(14) Uani 1 1 d . . . . .
H1 H 0.471(3) 0.400(3) 0.534(2) 0.035 Uiso 1 1 d . U . . .
H2 H 0.616(3) 0.463(3) 0.516(2) 0.035 Uiso 1 1 d . U . . .
N1 N 0.5270(3) 0.2424(3) 0.3762(3) 0.0433(11) Uani 1 1 d . . . . .
N2 N 0.6253(3) 0.4245(3) 0.3088(2) 0.0423(11) Uani 1 1 d . . . . .
N3 N 0.4026(3) 0.4837(3) 0.2815(2) 0.0391(10) Uani 1 1 d . . . . .
N4 N 0.3042(3) 0.3054(3) 0.3494(2) 0.0388(10) Uani 1 1 d . . . . .
F1 F 0.8966(2) 0.59396(19) 0.90646(17) 0.0452(7) Uani 1 1 d . . . . .
F2 F 0.9992(2) 0.6106(2) 0.81070(17) 0.0560(9) Uani 1 1 d . . . . .
F3 F 1.0646(2) 0.66092(19) 0.93967(18) 0.0544(8) Uani 1 1 d . . . . .
F4 F 1.34905(19) 0.3923(2) 0.88338(17) 0.0429(7) Uani 1 1 d . . . . .
F5 F 1.3036(2) 0.3909(2) 1.00702(17) 0.0530(8) Uani 1 1 d . . . . .
F6 F 1.28901(19) 0.2457(2) 0.91303(17) 0.0419(7) Uani 1 1 d . . . . .
F7 F 1.1004(3) -0.1887(3) 0.70444(19) 0.0890(13) Uani 1 1 d . . . . .
F8 F 1.2056(3) -0.0454(3) 0.7570(2) 0.0958(14) Uani 1 1 d . . . . .
F9 F 1.1774(2) -0.1620(2) 0.82883(17) 0.0555(9) Uani 1 1 d . . . . .
F10A F 0.7683(7) -0.0361(7) 1.0035(5) 0.035(3) Uiso 0.4 1 d . . P A -1
F11A F 0.7473(8) -0.1843(7) 0.9177(5) 0.039(3) Uiso 0.4 1 d . . P A -1
F12A F 0.8890(6) -0.1395(6) 1.0107(5) 0.034(2) Uiso 0.4 1 d . . P A -1
F10B F 0.8019(9) -0.0259(7) 1.0193(6) 0.023(2) Uiso 0.4 1 d . . P A -2
F11B F 0.7188(8) -0.1582(9) 0.9140(5) 0.025(2) Uiso 0.4 1 d . . P A -2
F12B F 0.8709(7) -0.1758(7) 0.9869(6) 0.033(2) Uiso 0.4 1 d . . P A -2
F10C F 0.6987(18) -0.1222(17) 0.9177(14) 0.086(10) Uiso 0.2 1 d . . P A 3
F11C F 0.8259(14) -0.2126(12) 0.9466(10) 0.051(4) Uiso 0.2 1 d . . P A 3
F12C F 0.8257(15) -0.0588(17) 1.0235(12) 0.054(6) Uiso 0.2 1 d . . P A 3
F13 F 0.6867(2) 0.2827(2) 1.05154(17) 0.0551(8) Uani 1 1 d . . . . .
F14 F 0.5145(2) 0.2339(3) 1.01475(19) 0.0880(12) Uani 1 1 d . . . . .
F15 F 0.5890(3) 0.3856(3) 1.00784(19) 0.0880(12) Uani 1 1 d . . . . .
F16A F 0.3994(12) 0.0455(11) 0.7152(8) 0.077(5) Uiso 0.4 1 d . . P B -1
F17A F 0.4170(6) 0.2126(5) 0.6733(5) 0.032(2) Uiso 0.4 1 d . . P B -1
F18A F 0.4930(7) 0.0769(7) 0.6192(6) 0.054(3) Uiso 0.4 1 d . . P B -1
F16B F 0.3911(6) 0.2037(6) 0.7035(4) 0.0158(15) Uiso 0.4 1 d . . P B -2
F17B F 0.5005(6) 0.1177(8) 0.6106(5) 0.027(2) Uiso 0.4 1 d . . P B -2
F18B F 0.3988(9) 0.0541(8) 0.6949(8) 0.026(3) Uiso 0.4 1 d . . P B -2
F16C F 0.4298(11) 0.0310(10) 0.6756(8) 0.019(4) Uiso 0.2 1 d . . P B -3
F17C F 0.3675(15) 0.1606(16) 0.7190(11) 0.076(7) Uiso 0.2 1 d . . P B -3
F18C F 0.4850(11) 0.1692(11) 0.6263(9) 0.029(4) Uiso 0.2 1 d . . P B -3
F19A F 1.0480(7) 0.3993(7) 0.5584(6) 0.025(2) Uiso 0.4 1 d . . P C -1
F20A F 0.9374(8) 0.3381(5) 0.4453(4) 0.0232(17) Uiso 0.4 1 d . . P C -1
F21A F 0.8737(7) 0.4297(6) 0.5600(6) 0.0269(18) Uiso 0.4 1 d . . P C -1
F19B F 1.0484(9) 0.3723(8) 0.5265(8) 0.061(4) Uiso 0.4 1 d . . P C -2
F20B F 0.8900(7) 0.3521(6) 0.4557(5) 0.040(2) Uiso 0.4 1 d . . P C -2
F21B F 0.9196(8) 0.4424(6) 0.5846(5) 0.038(2) Uiso 0.4 1 d . . P C -2
F19C F 0.9941(17) 0.3386(13) 0.4612(13) 0.058(5) Uiso 0.2 1 d . . P C -3
F20C F 0.8509(13) 0.3955(14) 0.5156(13) 0.058(5) Uiso 0.2 1 d . . P C -3
F21C F 1.0123(15) 0.4311(12) 0.5832(9) 0.042(4) Uiso 0.2 1 d . . P C -3
F22 F 0.8349(2) -0.0383(2) 0.39497(16) 0.0566(9) Uani 1 1 d . . . . .
F23 F 0.8767(2) -0.1129(2) 0.49489(16) 0.0452(7) Uani 1 1 d . . . . .
F24 F 0.7154(2) -0.0733(2) 0.47640(16) 0.0454(7) Uani 1 1 d . . . . .
B1 B 0.8834(4) 0.1803(4) 0.7816(3) 0.0240(12) Uani 1 1 d . . . . .
C1 C 0.5885(5) 0.2304(4) 0.3006(4) 0.085(2) Uani 1 1 d . . . . .
H1A H 0.6276 0.1678 0.2974 0.101 Uiso 1 1 calc R U . . .
H1B H 0.5347 0.2153 0.2496 0.101 Uiso 1 1 calc R U . . .
C2 C 0.6691(5) 0.3229(4) 0.2983(4) 0.078(2) Uani 1 1 d . . . . .
H2A H 0.7299 0.3305 0.3436 0.094 Uiso 1 1 calc R U . . .
H2B H 0.7007 0.3084 0.2436 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5747(5) 0.4314(4) 0.2256(3) 0.0597(16) Uani 1 1 d . . . . .
H3A H 0.5386 0.3596 0.1948 0.072 Uiso 1 1 calc R U . . .
H3B H 0.6338 0.4539 0.1926 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4927(5) 0.5059(5) 0.2293(3) 0.0640(17) Uani 1 1 d . . . . .
H4A H 0.4601 0.5022 0.1712 0.077 Uiso 1 1 calc R U . . .
H4B H 0.5308 0.5794 0.2528 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3192(5) 0.3994(4) 0.2332(4) 0.0702(19) Uani 1 1 d . . . . .
H5A H 0.3562 0.3442 0.1988 0.084 Uiso 1 1 calc R U . . .
H5B H 0.2739 0.4290 0.1937 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2453(4) 0.3483(5) 0.2849(3) 0.0641(17) Uani 1 1 d . . . . .
H6A H 0.2009 0.4012 0.3135 0.077 Uiso 1 1 calc R U . . .
H6B H 0.1938 0.2896 0.2470 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3313(5) 0.1993(4) 0.3103(4) 0.075(2) Uani 1 1 d . . . . .
H7A H 0.2649 0.1459 0.3049 0.090 Uiso 1 1 calc R U . . .
H7B H 0.3510 0.1995 0.2526 0.090 Uiso 1 1 calc R U . . .
C8 C 0.4222(5) 0.1665(4) 0.3576(4) 0.077(2) Uani 1 1 d . . . . .
H8A H 0.4375 0.0970 0.3251 0.092 Uiso 1 1 calc R U . . .
H8B H 0.3977 0.1555 0.4118 0.092 Uiso 1 1 calc R U . . .
C9 C 0.5916(5) 0.2217(4) 0.4506(3) 0.0720(19) Uani 1 1 d . . . . .
H9A H 0.6087 0.1487 0.4369 0.108 Uiso 1 1 calc R U . . .
H9B H 0.5483 0.2311 0.4990 0.108 Uiso 1 1 calc R U . . .
H9C H 0.6603 0.2718 0.4648 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7172(4) 0.5128(4) 0.3398(4) 0.0694(18) Uani 1 1 d . . . . .
H10A H 0.6888 0.5810 0.3471 0.104 Uiso 1 1 calc R U . . .
H10B H 0.7716 0.5093 0.2988 0.104 Uiso 1 1 calc R U . . .
H10C H 0.7522 0.5065 0.3942 0.104 Uiso 1 1 calc R U . . .
C11 C 0.3546(4) 0.5846(4) 0.3084(3) 0.0618(17) Uani 1 1 d . . . . .
H11A H 0.2924 0.5718 0.3406 0.093 Uiso 1 1 calc R U . . .
H11B H 0.3291 0.6086 0.2583 0.093 Uiso 1 1 calc R U . . .
H11C H 0.4110 0.6395 0.3439 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2298(4) 0.3007(4) 0.4161(3) 0.0688(18) Uani 1 1 d . . . . .
H12A H 0.1615 0.2530 0.3916 0.103 Uiso 1 1 calc R U . . .
H12B H 0.2126 0.3722 0.4396 0.103 Uiso 1 1 calc R U . . .
H12C H 0.2659 0.2737 0.4610 0.103 Uiso 1 1 calc R U . . .
C13 C 0.9733(3) 0.2835(3) 0.8340(2) 0.0205(10) Uani 1 1 d . . . . .
C14 C 0.9499(3) 0.3877(3) 0.8462(2) 0.0214(10) Uani 1 1 d . . . . .
H14 H 0.8773 0.3988 0.8299 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0275(3) 0.4751(3) 0.8810(2) 0.0222(10) Uani 1 1 d . . . . .
C16 C 1.1331(3) 0.4627(3) 0.9065(2) 0.0237(10) Uani 1 1 d . . . . .
H16 H 1.1870 0.5229 0.9303 0.028 Uiso 1 1 calc R U . . .
C17 C 1.1597(3) 0.3604(3) 0.8967(2) 0.0211(10) Uani 1 1 d . . . . .
C18 C 1.0815(3) 0.2746(3) 0.8612(2) 0.0225(10) Uani 1 1 d . . . . .
H18 H 1.1018 0.2054 0.8548 0.027 Uiso 1 1 calc R U . . .
C19 C 0.9981(4) 0.5844(3) 0.8847(3) 0.0287(11) Uani 1 1 d . . . . .
C20 C 1.2741(4) 0.3471(4) 0.9248(3) 0.0313(11) Uani 1 1 d . . . . .
C21 C 0.9127(3) 0.0716(3) 0.8084(2) 0.0220(10) Uani 1 1 d . . . . .
C22 C 1.0010(3) 0.0209(3) 0.7796(2) 0.0234(10) Uani 1 1 d . . . . .
H22 H 1.0410 0.0468 0.7390 0.028 Uiso 1 1 calc R U . . .
C23 C 1.0330(4) -0.0648(3) 0.8074(3) 0.0260(11) Uani 1 1 d . . . . .
C24 C 0.9752(4) -0.1063(3) 0.8648(3) 0.0290(11) Uani 1 1 d . . . . .
H24 H 0.9964 -0.1653 0.8842 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8867(4) -0.0604(3) 0.8930(3) 0.0258(11) Uani 1 1 d . . . . .
C26 C 0.8566(3) 0.0261(3) 0.8654(2) 0.0237(10) Uani 1 1 d . . . . .
H26 H 0.7947 0.0559 0.8864 0.028 Uiso 1 1 calc R U . . .
C27 C 1.1288(4) -0.1133(4) 0.7757(3) 0.0437(14) Uani 1 1 d . . . . .
C28 C 0.8199(4) -0.1063(4) 0.9529(3) 0.0391(13) Uani 1 1 d . . . . .
C29 C 0.7577(3) 0.1966(3) 0.8026(3) 0.0210(10) Uani 1 1 d . . . . .
C30 C 0.7338(3) 0.2368(3) 0.8846(3) 0.0249(10) Uani 1 1 d . . . . .
H30 H 0.7929 0.2628 0.9282 0.030 Uiso 1 1 calc R U . . .
C31 C 0.6265(3) 0.2402(3) 0.9048(3) 0.0270(11) Uani 1 1 d . . . . .
C32 C 0.5375(3) 0.2058(3) 0.8425(3) 0.0317(12) Uani 1 1 d . . . . .
H32 H 0.4640 0.2077 0.8560 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5599(4) 0.1690(3) 0.7605(3) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.6673(3) 0.1637(3) 0.7415(3) 0.0260(11) Uani 1 1 d . . . . .
H34 H 0.6797 0.1365 0.6845 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6047(4) 0.2827(4) 0.9949(3) 0.0457(14) Uani 1 1 d . . . . .
C36 C 0.4661(4) 0.1333(4) 0.6923(3) 0.0397(13) Uani 1 1 d . . . . .
C37 C 0.8905(3) 0.1720(3) 0.6805(3) 0.0215(10) Uani 1 1 d . . . . .
C38 C 0.9166(3) 0.2605(3) 0.6471(3) 0.0249(10) Uani 1 1 d . . . . .
H38 H 0.9390 0.3279 0.6849 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9113(3) 0.2545(3) 0.5609(3) 0.0264(11) Uani 1 1 d . . . . .
C40 C 0.8813(3) 0.1584(3) 0.5040(3) 0.0274(11) Uani 1 1 d . . . . .
H40 H 0.8776 0.1540 0.4449 0.033 Uiso 1 1 calc R U . . .
C41 C 0.8568(3) 0.0692(3) 0.5342(3) 0.0235(10) Uani 1 1 d . . . . .
C42 C 0.8610(3) 0.0759(3) 0.6202(3) 0.0241(10) Uani 1 1 d . . . . .
H42 H 0.8430 0.0125 0.6392 0.029 Uiso 1 1 calc R U . . .
C43 C 0.9410(4) 0.3549(4) 0.5319(3) 0.0357(12) Uani 1 1 d . . . . .
C44 C 0.8220(4) -0.0370(4) 0.4754(3) 0.0333(12) 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'
Y Y -2.7962 3.5667 '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
N2 Y1 N3 72.14(13) . .
N2 Y1 N1 72.79(13) . .
N3 Y1 N1 112.48(13) . .
N2 Y1 N4 113.30(13) . .
N3 Y1 N4 71.55(12) . .
N1 Y1 N4 72.37(13) . .
N2 Y1 Y1 122.74(10) . 2_666
N3 Y1 Y1 125.26(9) . 2_666
N1 Y1 Y1 122.26(10) . 2_666
N4 Y1 Y1 123.96(9) . 2_666
N2 Y1 H1 135.6(9) . .
N3 Y1 H1 152.3(9) . .
N1 Y1 H1 82.8(9) . .
N4 Y1 H1 92.9(9) . .
Y1 Y1 H1 45.7(9) 2_666 .
N2 Y1 H2 88.4(9) . .
N3 Y1 H2 146.5(9) . .
N1 Y1 H2 86.1(9) . .
N4 Y1 H2 142.0(9) . .
Y1 Y1 H2 45.3(9) 2_666 .
H1 Y1 H2 52.7(12) . .
C1 N1 C9 112.3(4) . .
C1 N1 C8 110.2(5) . .
C9 N1 C8 108.0(4) . .
C1 N1 Y1 107.6(3) . .
C9 N1 Y1 110.1(3) . .
C8 N1 Y1 108.6(3) . .
C2 N2 C3 108.1(4) . .
C2 N2 C10 108.8(4) . .
C3 N2 C10 109.7(4) . .
C2 N2 Y1 109.4(3) . .
C3 N2 Y1 109.4(3) . .
C10 N2 Y1 111.3(3) . .
C5 N3 C4 110.4(4) . .
C5 N3 C11 110.6(4) . .
C4 N3 C11 107.4(4) . .
C5 N3 Y1 109.6(3) . .
C4 N3 Y1 109.4(3) . .
C11 N3 Y1 109.5(3) . .
C6 N4 C7 109.7(4) . .
C6 N4 C12 106.4(4) . .
C7 N4 C12 112.0(4) . .
C6 N4 Y1 109.3(3) . .
C7 N4 Y1 109.1(3) . .
C12 N4 Y1 110.3(3) . .
C37 B1 C29 108.6(3) . .
C37 B1 C21 111.3(3) . .
C29 B1 C21 108.6(3) . .
C37 B1 C13 107.5(3) . .
C29 B1 C13 111.1(3) . .
C21 B1 C13 109.8(3) . .
C2 C1 N1 115.4(5) . .
C2 C1 H1A 108.4 . .
N1 C1 H1A 108.4 . .
C2 C1 H1B 108.4 . .
N1 C1 H1B 108.4 . .
H1A C1 H1B 107.5 . .
N2 C2 C1 115.2(5) . .
N2 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
N2 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
N2 C3 C4 114.5(4) . .
N2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
N2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C3 C4 N3 113.6(4) . .
C3 C4 H4A 108.8 . .
N3 C4 H4A 108.8 . .
C3 C4 H4B 108.8 . .
N3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
N3 C5 C6 114.5(5) . .
N3 C5 H5A 108.6 . .
C6 C5 H5A 108.6 . .
N3 C5 H5B 108.6 . .
C6 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N4 C6 C5 113.7(4) . .
N4 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
N4 C6 H6B 108.8 . .
C5 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C8 C7 N4 114.2(5) . .
C8 C7 H7A 108.7 . .
N4 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
N4 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 N1 115.5(5) . .
C7 C8 H8A 108.4 . .
N1 C8 H8A 108.4 . .
C7 C8 H8B 108.4 . .
N1 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 114.8(4) . .
C14 C13 B1 122.0(4) . .
C18 C13 B1 122.9(4) . .
C15 C14 C13 122.8(4) . .
C15 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
C16 C15 C14 120.5(4) . .
C16 C15 C19 120.1(4) . .
C14 C15 C19 119.2(4) . .
C15 C16 C17 118.7(4) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C18 C17 C16 119.9(4) . .
C18 C17 C20 121.6(4) . .
C16 C17 C20 118.5(4) . .
C17 C18 C13 123.4(4) . .
C17 C18 H18 118.3 . .
C13 C18 H18 118.3 . .
F3 C19 F2 106.4(4) . .
F3 C19 F1 105.6(4) . .
F2 C19 F1 105.1(3) . .
F3 C19 C15 113.8(4) . .
F2 C19 C15 112.5(4) . .
F1 C19 C15 112.8(4) . .
F6 C20 F4 105.9(4) . .
F6 C20 F5 106.2(4) . .
F4 C20 F5 106.0(4) . .
F6 C20 C17 112.9(4) . .
F4 C20 C17 112.5(4) . .
F5 C20 C17 112.8(4) . .
C26 C21 C22 114.4(4) . .
C26 C21 B1 123.1(4) . .
C22 C21 B1 122.4(4) . .
C23 C22 C21 123.2(4) . .
C23 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C24 C23 C22 120.1(4) . .
C24 C23 C27 119.5(4) . .
C22 C23 C27 120.5(4) . .
C25 C24 C23 118.5(4) . .
C25 C24 H24 120.8 . .
C23 C24 H24 120.8 . .
C24 C25 C26 120.8(4) . .
C24 C25 C28 119.6(4) . .
C26 C25 C28 119.6(4) . .
C25 C26 C21 123.1(4) . .
C25 C26 H26 118.5 . .
C21 C26 H26 118.5 . .
F8 C27 F9 107.0(5) . .
F8 C27 F7 105.0(4) . .
F9 C27 F7 104.6(4) . .
F8 C27 C23 113.8(4) . .
F9 C27 C23 113.6(4) . .
F7 C27 C23 112.0(4) . .
F11A C28 F10A 106.6(7) . .
F12B C28 F11B 107.8(7) . .
F12C C28 F11C 111.9(12) . .
F12B C28 F10B 107.0(7) . .
F11B C28 F10B 107.7(7) . .
F11A C28 F12A 108.0(6) . .
F10A C28 F12A 102.5(6) . .
F12C C28 C25 119.0(10) . .
F11A C28 C25 114.4(6) . .
F10A C28 C25 114.6(5) . .
F12B C28 C25 112.5(5) . .
F11B C28 C25 111.7(5) . .
F11C C28 C25 112.9(7) . .
F10B C28 C25 110.0(5) . .
F12A C28 C25 109.9(5) . .
F12C C28 F10C 106.7(13) . .
F11C C28 F10C 95.6(11) . .
C25 C28 F10C 107.9(9) . .
C34 C29 C30 115.7(4) . .
C34 C29 B1 122.5(4) . .
C30 C29 B1 121.6(4) . .
C31 C30 C29 122.2(4) . .
C31 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C30 C31 C32 120.8(4) . .
C30 C31 C35 120.3(4) . .
C32 C31 C35 118.8(4) . .
C33 C32 C31 117.7(4) . .
C33 C32 H32 121.2 . .
C31 C32 H32 121.2 . .
C32 C33 C34 120.9(4) . .
C32 C33 C36 118.8(4) . .
C34 C33 C36 120.3(4) . .
C33 C34 C29 122.6(4) . .
C33 C34 H34 118.7 . .
C29 C34 H34 118.7 . .
F14 C35 F13 108.9(5) . .
F14 C35 F15 104.5(4) . .
F13 C35 F15 104.5(4) . .
F14 C35 C31 113.1(4) . .
F13 C35 C31 114.0(4) . .
F15 C35 C31 111.0(4) . .
F18C C36 F16C 114.0(9) . .
F17A C36 F18A 106.6(6) . .
F18B C36 F16B 94.9(7) . .
F18C C36 F17C 109.5(11) . .
F16C C36 F17C 92.8(11) . .
F18B C36 F17B 108.2(8) . .
F16B C36 F17B 111.7(6) . .
F17A C36 F16A 118.9(8) . .
F18A C36 F16A 96.8(8) . .
F18B C36 C33 118.0(6) . .
F18C C36 C33 112.0(7) . .
F16C C36 C33 114.3(7) . .
F17A C36 C33 114.1(5) . .
F18A C36 C33 114.2(5) . .
F16B C36 C33 109.7(5) . .
F17C C36 C33 112.7(9) . .
F17B C36 C33 112.9(5) . .
F16A C36 C33 105.3(6) . .
C38 C37 C42 114.6(4) . .
C38 C37 B1 123.1(4) . .
C42 C37 B1 122.1(4) . .
C39 C38 C37 122.9(4) . .
C39 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
C40 C39 C38 120.5(4) . .
C40 C39 C43 121.1(4) . .
C38 C39 C43 118.4(4) . .
C41 C40 C39 118.6(4) . .
C41 C40 H40 120.7 . .
C39 C40 H40 120.7 . .
C40 C41 C42 120.7(4) . .
C40 C41 C44 120.9(4) . .
C42 C41 C44 118.4(4) . .
C41 C42 C37 122.8(4) . .
C41 C42 H42 118.6 . .
C37 C42 H42 118.6 . .
F20C C43 F21C 108.0(11) . .
F19B C43 F21B 104.9(7) . .
F19B C43 F20B 107.0(7) . .
F21B C43 F20B 107.1(6) . .
F20C C43 F19C 108.4(11) . .
F21C C43 F19C 100.7(11) . .
F19A C43 F20A 102.6(6) . .
F19A C43 F21A 108.5(7) . .
F20A C43 F21A 108.6(6) . .
F20C C43 C39 109.7(8) . .
F19B C43 C39 110.5(5) . .
F21C C43 C39 117.0(7) . .
F21B C43 C39 114.0(5) . .
F20B C43 C39 112.9(5) . .
F19C C43 C39 112.4(8) . .
F19A C43 C39 111.9(5) . .
F20A C43 C39 113.0(5) . .
F21A C43 C39 111.8(4) . .
F22 C44 F23 106.1(4) . .
F22 C44 F24 105.8(4) . .
F23 C44 F24 105.0(4) . .
F22 C44 C41 114.0(4) . .
F23 C44 C41 113.0(4) . .
F24 C44 C41 112.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N2 2.517(4) .
Y1 N3 2.518(4) .
Y1 N1 2.522(4) .
Y1 N4 2.534(4) .
Y1 Y1 3.0616(9) 2_666
Y1 H1 2.15(3) .
Y1 H2 2.23(3) .
N1 C1 1.486(6) .
N1 C9 1.491(6) .
N1 C8 1.491(6) .
N2 C2 1.469(6) .
N2 C3 1.474(6) .
N2 C10 1.481(6) .
N3 C5 1.447(6) .
N3 C4 1.489(6) .
N3 C11 1.497(5) .
N4 C6 1.478(6) .
N4 C7 1.478(6) .
N4 C12 1.482(5) .
F1 C19 1.338(5) .
F2 C19 1.326(5) .
F3 C19 1.325(5) .
F4 C20 1.338(5) .
F5 C20 1.339(5) .
F6 C20 1.329(5) .
F7 C27 1.336(6) .
F8 C27 1.313(6) .
F9 C27 1.329(5) .
F10A C28 1.345(10) .
F11A C28 1.264(9) .
F12A C28 1.395(9) .
F10B C28 1.383(10) .
F11B C28 1.374(10) .
F12B C28 1.352(9) .
F10C C28 1.53(2) .
F11C C28 1.377(15) .
F12C C28 1.173(19) .
F13 C35 1.315(5) .
F14 C35 1.308(5) .
F15 C35 1.348(5) .
F16A C36 1.458(13) .
F17A C36 1.338(8) .
F18A C36 1.343(9) .
F16B C36 1.373(8) .
F17B C36 1.409(9) .
F18B C36 1.251(11) .
F16C C36 1.312(13) .
F17C C36 1.382(18) .
F18C C36 1.290(13) .
F19A C43 1.367(9) .
F20A C43 1.377(8) .
F21A C43 1.380(8) .
F19B C43 1.326(10) .
F20B C43 1.339(8) .
F21B C43 1.335(8) .
F19C C43 1.358(17) .
F20C C43 1.319(16) .
F21C C43 1.327(14) .
F22 C44 1.331(5) .
F23 C44 1.340(5) .
F24 C44 1.341(5) .
B1 C37 1.639(6) .
B1 C29 1.640(6) .
B1 C21 1.642(6) .
B1 C13 1.655(6) .
C1 C2 1.471(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.479(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.483(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.469(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.395(5) .
C13 C18 1.398(5) .
C14 C15 1.375(5) .
C14 H14 0.9500 .
C15 C16 1.373(5) .
C15 C19 1.500(5) .
C16 C17 1.388(5) .
C16 H16 0.9500 .
C17 C18 1.367(5) .
C17 C20 1.489(6) .
C18 H18 0.9500 .
C21 C26 1.391(5) .
C21 C22 1.399(5) .
C22 C23 1.382(5) .
C22 H22 0.9500 .
C23 C24 1.380(5) .
C23 C27 1.480(6) .
C24 C25 1.369(5) .
C24 H24 0.9500 .
C25 C26 1.380(5) .
C25 C28 1.500(6) .
C26 H26 0.9500 .
C29 C34 1.391(5) .
C29 C30 1.393(5) .
C30 C31 1.388(5) .
C30 H30 0.9500 .
C31 C32 1.393(6) .
C31 C35 1.510(6) .
C32 C33 1.380(6) .
C32 H32 0.9500 .
C33 C34 1.387(5) .
C33 C36 1.493(6) .
C34 H34 0.9500 .
C37 C38 1.392(5) .
C37 C42 1.398(5) .
C38 C39 1.387(5) .
C38 H38 0.9500 .
C39 C40 1.372(6) .
C39 C43 1.499(6) .
C40 C41 1.368(5) .
C40 H40 0.9500 .
C41 C42 1.384(5) .
C41 C44 1.490(6) .
C42 H42 0.9500 .
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
C9 N1 C1 C2 -81.3(6)
C8 N1 C1 C2 158.3(5)
Y1 N1 C1 C2 40.0(6)
C3 N2 C2 C1 -83.8(6)
C10 N2 C2 C1 157.1(5)
Y1 N2 C2 C1 35.3(7)
N1 C1 C2 N2 -53.9(8)
C2 N2 C3 C4 158.4(5)
C10 N2 C3 C4 -83.1(6)
Y1 N2 C3 C4 39.3(6)
N2 C3 C4 N3 -55.2(7)
C5 N3 C4 C3 -81.8(6)
C11 N3 C4 C3 157.6(5)
Y1 N3 C4 C3 38.9(5)
C4 N3 C5 C6 161.8(5)
C11 N3 C5 C6 -79.5(5)
Y1 N3 C5 C6 41.3(6)
C7 N4 C6 C5 -82.3(6)
C12 N4 C6 C5 156.3(5)
Y1 N4 C6 C5 37.3(6)
N3 C5 C6 N4 -55.7(7)
C6 N4 C7 C8 158.6(5)
C12 N4 C7 C8 -83.5(6)
Y1 N4 C7 C8 38.8(6)
N4 C7 C8 N1 -54.7(8)
C1 N1 C8 C7 -79.7(6)
C9 N1 C8 C7 157.3(5)
Y1 N1 C8 C7 38.0(6)
C37 B1 C13 C14 80.5(4)
C29 B1 C13 C14 -38.2(5)
C21 B1 C13 C14 -158.3(4)
C37 B1 C13 C18 -92.4(4)
C29 B1 C13 C18 148.9(4)
C21 B1 C13 C18 28.8(5)
C18 C13 C14 C15 1.1(6)
B1 C13 C14 C15 -172.4(4)
C13 C14 C15 C16 -0.8(6)
C13 C14 C15 C19 174.5(4)
C14 C15 C16 C17 -0.2(6)
C19 C15 C16 C17 -175.5(4)
C15 C16 C17 C18 0.8(6)
C15 C16 C17 C20 -179.7(4)
C16 C17 C18 C13 -0.5(6)
C20 C17 C18 C13 -180.0(4)
C14 C13 C18 C17 -0.4(6)
B1 C13 C18 C17 173.0(4)
C16 C15 C19 F3 -23.2(6)
C14 C15 C19 F3 161.4(4)
C16 C15 C19 F2 97.8(5)
C14 C15 C19 F2 -77.5(5)
C16 C15 C19 F1 -143.5(4)
C14 C15 C19 F1 41.1(5)
C18 C17 C20 F6 -1.2(6)
C16 C17 C20 F6 179.3(4)
C18 C17 C20 F4 118.6(4)
C16 C17 C20 F4 -60.9(5)
C18 C17 C20 F5 -121.6(4)
C16 C17 C20 F5 58.9(5)
C37 B1 C21 C26 -140.2(4)
C29 B1 C21 C26 -20.7(5)
C13 B1 C21 C26 100.9(4)
C37 B1 C21 C22 43.8(5)
C29 B1 C21 C22 163.4(4)
C13 B1 C21 C22 -75.0(5)
C26 C21 C22 C23 -2.2(6)
B1 C21 C22 C23 174.0(4)
C21 C22 C23 C24 1.6(7)
C21 C22 C23 C27 -178.6(4)
C22 C23 C24 C25 -0.1(6)
C27 C23 C24 C25 -179.8(4)
C23 C24 C25 C26 -0.7(6)
C23 C24 C25 C28 177.7(4)
C24 C25 C26 C21 0.0(7)
C28 C25 C26 C21 -178.5(4)
C22 C21 C26 C25 1.4(6)
B1 C21 C26 C25 -174.8(4)
C24 C23 C27 F8 -149.0(4)
C22 C23 C27 F8 31.3(7)
C24 C23 C27 F9 -26.2(7)
C22 C23 C27 F9 154.1(4)
C24 C23 C27 F7 92.1(5)
C22 C23 C27 F7 -87.6(6)
C24 C25 C28 F12C 108.9(12)
C26 C25 C28 F12C -72.6(12)
C24 C25 C28 F11A -83.2(7)
C26 C25 C28 F11A 95.2(7)
C24 C25 C28 F10A 153.2(6)
C26 C25 C28 F10A -28.4(8)
C24 C25 C28 F12B 13.8(8)
C26 C25 C28 F12B -167.8(6)
C24 C25 C28 F11B -107.6(8)
C26 C25 C28 F11B 70.8(8)
C24 C25 C28 F11C -25.2(11)
C26 C25 C28 F11C 153.2(10)
C24 C25 C28 F10B 132.9(7)
C26 C25 C28 F10B -48.6(8)
C24 C25 C28 F12A 38.4(7)
C26 C25 C28 F12A -143.1(5)
C24 C25 C28 F10C -129.6(10)
C26 C25 C28 F10C 48.9(11)
C37 B1 C29 C34 24.3(5)
C21 B1 C29 C34 -96.9(4)
C13 B1 C29 C34 142.3(4)
C37 B1 C29 C30 -160.9(4)
C21 B1 C29 C30 77.9(5)
C13 B1 C29 C30 -42.8(5)
C34 C29 C30 C31 2.4(6)
B1 C29 C30 C31 -172.8(4)
C29 C30 C31 C32 -1.9(6)
C29 C30 C31 C35 178.9(4)
C30 C31 C32 C33 -0.2(6)
C35 C31 C32 C33 178.9(4)
C31 C32 C33 C34 1.8(6)
C31 C32 C33 C36 -179.1(4)
C32 C33 C34 C29 -1.3(7)
C36 C33 C34 C29 179.6(4)
C30 C29 C34 C33 -0.8(6)
B1 C29 C34 C33 174.4(4)
C30 C31 C35 F14 -145.6(4)
C32 C31 C35 F14 35.3(7)
C30 C31 C35 F13 -20.4(7)
C32 C31 C35 F13 160.5(4)
C30 C31 C35 F15 97.3(5)
C32 C31 C35 F15 -81.9(5)
C32 C33 C36 F18B -64.2(9)
C34 C33 C36 F18B 114.9(8)
C32 C33 C36 F18C 135.3(9)
C34 C33 C36 F18C -45.6(10)
C32 C33 C36 F16C -93.0(8)
C34 C33 C36 F16C 86.1(9)
C32 C33 C36 F17A 71.6(7)
C34 C33 C36 F17A -109.3(6)
C32 C33 C36 F18A -165.5(6)
C34 C33 C36 F18A 13.6(8)
C32 C33 C36 F16B 43.0(7)
C34 C33 C36 F16B -137.9(6)
C32 C33 C36 F17C 11.3(11)
C34 C33 C36 F17C -169.6(10)
C32 C33 C36 F17B 168.3(6)
C34 C33 C36 F17B -12.6(8)
C32 C33 C36 F16A -60.6(8)
C34 C33 C36 F16A 118.5(7)
C29 B1 C37 C38 89.0(5)
C21 B1 C37 C38 -151.5(4)
C13 B1 C37 C38 -31.3(5)
C29 B1 C37 C42 -85.2(5)
C21 B1 C37 C42 34.3(5)
C13 B1 C37 C42 154.5(4)
C42 C37 C38 C39 1.5(6)
B1 C37 C38 C39 -173.1(4)
C37 C38 C39 C40 -1.2(6)
C37 C38 C39 C43 179.8(4)
C38 C39 C40 C41 0.0(6)
C43 C39 C40 C41 179.0(4)
C39 C40 C41 C42 0.8(6)
C39 C40 C41 C44 179.1(4)
C40 C41 C42 C37 -0.4(6)
C44 C41 C42 C37 -178.7(4)
C38 C37 C42 C41 -0.7(6)
B1 C37 C42 C41 174.0(4)
C40 C39 C43 F20C 85.6(12)
C38 C39 C43 F20C -95.4(11)
C40 C39 C43 F19B -91.2(8)
C38 C39 C43 F19B 87.8(8)
C40 C39 C43 F21C -150.9(11)
C38 C39 C43 F21C 28.1(12)
C40 C39 C43 F21B 151.0(6)
C38 C39 C43 F21B -30.0(8)
C40 C39 C43 F20B 28.6(8)
C38 C39 C43 F20B -152.4(6)
C40 C39 C43 F19C -35.1(12)
C38 C39 C43 F19C 143.9(11)
C40 C39 C43 F19A -117.0(7)
C38 C39 C43 F19A 62.0(8)
C40 C39 C43 F20A -1.7(8)
C38 C39 C43 F20A 177.3(6)
C40 C39 C43 F21A 121.1(6)
C38 C39 C43 F21A -59.9(7)
C40 C41 C44 F22 10.4(6)
C42 C41 C44 F22 -171.3(4)
C40 C41 C44 F23 131.6(4)
C42 C41 C44 F23 -50.1(5)
C40 C41 C44 F24 -109.8(4)
C42 C41 C44 F24 68.4(5)
