#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179736 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003240.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_7003240
loop_
_publ_author_name
'Lazarides, Theodore'
'Adams, Harry'
'Sykes, Daniel'
'Faulkner, Stephen'
'Calogero, Giuseppe'
'Ward, Michael D.'
_publ_section_title
;
 Heteronuclear bipyrimidine-bridged Ru--Ln and Os--Ln dyads: low-energy
 3MLCT states as energy-donors to Yb(iii) and Nd(iii)
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              691
_journal_page_last               698
_journal_paper_doi               10.1039/b714640j
_journal_year                    2008
_chemical_formula_sum            'C59 H65 F30 N8 Nd O10 Os P2'
_chemical_formula_weight         2012.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.428(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.213(2)
_cell_length_b                   11.2690(10)
_cell_length_c                   30.304(3)
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.582
_cell_measurement_theta_min      4.565
_cell_volume                     8299.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            173473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.4589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         19136
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+57.6499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                14687
_reflns_number_total             19136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714640j.txt
_cod_data_source_block           imw661
_cod_original_cell_volume        8299.6(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003240
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.184076(16) 0.35859(3) 0.671862(13) 0.02875(10) Uani 1 1 d . . .
Os1 Os 0.269950(10) 0.21236(2) 0.503575(8) 0.02185(8) Uani 1 1 d . . .
P1 P 0.39763(18) 0.7186(4) 0.5151(2) 0.0247(10) Uiso 0.483(10) 1 d PU A 1
F1 F 0.3990(4) 0.5802(9) 0.5230(4) 0.044(2) Uiso 0.483(10) 1 d PU A 1
F2 F 0.3343(4) 0.7217(9) 0.5168(4) 0.037(2) Uiso 0.483(10) 1 d PU A 1
F3 F 0.3799(4) 0.7072(9) 0.4623(4) 0.038(2) Uiso 0.483(10) 1 d PU A 1
F4 F 0.4598(5) 0.7113(10) 0.5120(4) 0.027(2) Uiso 0.483(10) 1 d PU A 1
F5 F 0.4164(5) 0.7315(12) 0.5707(4) 0.055(2) Uiso 0.483(10) 1 d PU A 1
F6 F 0.3987(4) 0.8585(9) 0.5009(4) 0.033(2) Uiso 0.483(10) 1 d PU A 1
P1' P 0.40097(17) 0.7351(4) 0.52698(19) 0.0243(10) Uiso 0.517(10) 1 d PU A 2
F1' F 0.4013(4) 0.6052(9) 0.5469(4) 0.047(2) Uiso 0.517(10) 1 d PU A 2
F2' F 0.3406(4) 0.7604(9) 0.5322(3) 0.039(2) Uiso 0.517(10) 1 d PU A 2
F3' F 0.3730(5) 0.6804(10) 0.4752(4) 0.052(3) Uiso 0.517(10) 1 d PU A 2
F4' F 0.4617(5) 0.7173(11) 0.5224(4) 0.035(3) Uiso 0.517(10) 1 d PU A 2
F5' F 0.4277(4) 0.7849(10) 0.5746(3) 0.044(2) Uiso 0.517(10) 1 d PU A 2
F6' F 0.3996(4) 0.8666(9) 0.5142(4) 0.038(2) Uiso 0.517(10) 1 d PU A 2
P2 P 0.12453(12) 0.6861(2) 0.51527(8) 0.0508(6) Uani 1 1 d . . .
F7 F 0.1616(3) 0.5716(5) 0.5230(3) 0.087(2) Uani 1 1 d . . .
F8 F 0.0736(3) 0.6005(7) 0.5173(3) 0.095(2) Uani 1 1 d . . .
F9 F 0.1363(3) 0.6997(6) 0.5687(2) 0.088(2) Uani 1 1 d . . .
F10 F 0.1737(3) 0.7670(6) 0.5141(3) 0.096(2) Uani 1 1 d . . .
F11 F 0.1094(3) 0.6659(7) 0.4622(2) 0.095(2) Uani 1 1 d . . .
F12 F 0.0857(4) 0.7973(7) 0.5100(3) 0.125(3) Uani 1 1 d . . .
F13 F 0.2195(5) 0.7893(9) 0.6562(3) 0.053(3) Uiso 0.502(14) 1 d PDU B 1
F14 F 0.2410(4) 0.7979(11) 0.7293(3) 0.072(3) Uiso 0.502(14) 1 d PDU B 1
F15 F 0.1646(5) 0.8702(10) 0.6903(5) 0.084(3) Uiso 0.502(14) 1 d PDU B 1
F13' F 0.2380(4) 0.7826(9) 0.6701(4) 0.054(3) Uiso 0.498(14) 1 d PDU B 2
F14' F 0.2178(5) 0.8369(11) 0.7314(3) 0.077(3) Uiso 0.498(14) 1 d PDU B 2
F15' F 0.1570(4) 0.8447(11) 0.6672(4) 0.074(3) Uiso 0.498(14) 1 d PDU B 2
F16 F 0.0312(2) 0.4672(7) 0.7400(2) 0.083(2) Uani 1 1 d . B .
F17 F 0.0564(2) 0.6391(5) 0.76619(19) 0.0652(16) Uani 1 1 d . B .
F18 F 0.0997(2) 0.4869(5) 0.79934(17) 0.0612(14) Uani 1 1 d . B .
F19 F 0.2483(3) 0.4054(9) 0.8392(2) 0.111(3) Uani 1 1 d . . .
F20 F 0.3082(3) 0.5214(6) 0.8264(2) 0.095(2) Uani 1 1 d . . .
F21 F 0.3328(3) 0.3529(6) 0.85491(18) 0.0714(17) Uani 1 1 d . . .
F22 F 0.3510(4) 0.1105(8) 0.6794(2) 0.131(4) Uani 1 1 d . . .
F23 F 0.3171(5) 0.0144(7) 0.7246(5) 0.164(5) Uani 1 1 d . . .
F24 F 0.3878(4) 0.1074(9) 0.7483(3) 0.125(4) Uani 1 1 d . . .
F25 F 0.0069(4) 0.1340(13) 0.5967(3) 0.164(5) Uani 1 1 d . . .
F26 F -0.0189(3) 0.0969(6) 0.6547(2) 0.0803(19) Uani 1 1 d . . .
F27 F -0.0160(3) 0.2747(8) 0.6362(6) 0.218(9) Uani 1 1 d . . .
C59 C 0.1571(4) 0.1029(10) 0.7863(5) 0.081(4) Uiso 0.570(11) 1 d PDU C 1
F28 F 0.2000(5) 0.0324(12) 0.7882(5) 0.099(4) Uiso 0.570(11) 1 d PDU C 1
F29 F 0.1727(6) 0.1869(10) 0.8179(5) 0.109(4) Uiso 0.570(11) 1 d PDU C 1
F30 F 0.1181(5) 0.0387(12) 0.7971(5) 0.099(3) Uiso 0.570(11) 1 d PDU C 1
C59' C 0.1579(5) 0.0799(12) 0.7822(5) 0.082(4) Uiso 0.430(11) 1 d PDU C 2
F28' F 0.2114(5) 0.0634(15) 0.8008(6) 0.092(4) Uiso 0.430(11) 1 d PDU C 2
F29' F 0.1387(7) 0.1462(15) 0.8108(6) 0.111(4) Uiso 0.430(11) 1 d PDU C 2
F30' F 0.1331(6) -0.0251(13) 0.7784(6) 0.091(4) Uiso 0.430(11) 1 d PDU C 2
O1 O 0.1949(2) 0.5736(4) 0.67646(17) 0.0365(11) Uani 1 1 d . . .
O2 O 0.1224(2) 0.4370(5) 0.71306(17) 0.0377(12) Uani 1 1 d . . .
O3 O 0.2431(2) 0.4133(5) 0.74751(18) 0.0411(12) Uani 1 1 d . . .
O4 O 0.2719(2) 0.2525(5) 0.68799(18) 0.0452(14) Uani 1 1 d . . .
O5 O 0.0972(2) 0.2496(5) 0.64711(18) 0.0402(12) Uani 1 1 d . . .
O6 O 0.1791(2) 0.1987(5) 0.7250(2) 0.0468(14) Uani 1 1 d . C .
O7 O 0.1205(2) 0.4454(5) 0.60270(19) 0.0443(13) Uani 1 1 d . . .
N1 N 0.3163(2) 0.2905(4) 0.46527(18) 0.0238(11) Uani 1 1 d . . .
N2 N 0.3490(2) 0.1629(4) 0.53837(17) 0.0229(11) Uani 1 1 d . . .
N3 N 0.2549(2) 0.0685(5) 0.46046(17) 0.0232(11) Uani 1 1 d . . .
N4 N 0.1926(2) 0.2494(5) 0.46172(19) 0.0261(11) Uani 1 1 d . D .
N5 N 0.2730(2) 0.3517(5) 0.54781(18) 0.0236(11) Uani 1 1 d . . .
N6 N 0.2290(2) 0.1440(5) 0.54757(18) 0.0240(11) Uani 1 1 d . . .
N7 N 0.1896(2) 0.1963(5) 0.6087(2) 0.0291(12) Uani 1 1 d . . .
N8 N 0.2407(2) 0.4168(5) 0.61108(19) 0.0276(12) Uani 1 1 d . . .
C1 C 0.2965(3) 0.3561(6) 0.4277(2) 0.0287(14) Uani 1 1 d . . .
H1 H 0.2577 0.3655 0.4169 0.034 Uiso 1 1 calc R . .
C2 C 0.3292(3) 0.4106(6) 0.4038(2) 0.0284(14) Uani 1 1 d . . .
H2 H 0.3128 0.4573 0.3776 0.034 Uiso 1 1 calc R . .
C3 C 0.3860(3) 0.3974(5) 0.4179(2) 0.0235(13) Uani 1 1 d . . .
C4 C 0.4067(3) 0.3271(6) 0.4569(2) 0.0247(13) Uani 1 1 d . . .
H4 H 0.4453 0.3153 0.4678 0.030 Uiso 1 1 calc R . .
C5 C 0.3719(3) 0.2745(5) 0.4797(2) 0.0218(12) Uani 1 1 d . . .
C6 C 0.3906(3) 0.2005(5) 0.5212(2) 0.0222(12) Uani 1 1 d . . .
C7 C 0.4441(3) 0.1680(6) 0.5406(2) 0.0268(13) Uani 1 1 d . . .
H7 H 0.4722 0.1958 0.5276 0.032 Uiso 1 1 calc R . .
C8 C 0.4584(3) 0.0944(6) 0.5793(2) 0.0258(13) Uani 1 1 d . . .
C9 C 0.4152(3) 0.0585(6) 0.5965(2) 0.0301(14) Uani 1 1 d . . .
H9 H 0.4223 0.0093 0.6229 0.036 Uiso 1 1 calc R . .
C10 C 0.3616(3) 0.0940(6) 0.5754(2) 0.0290(14) Uani 1 1 d . . .
H10 H 0.3328 0.0681 0.5880 0.035 Uiso 1 1 calc R . .
C11 C 0.4251(3) 0.4534(6) 0.3924(2) 0.0291(14) Uani 1 1 d . . .
C12 C 0.3932(3) 0.5371(7) 0.3543(3) 0.0383(17) Uani 1 1 d . . .
H12A H 0.3764 0.6011 0.3679 0.057 Uiso 1 1 calc R . .
H12B H 0.3644 0.4924 0.3326 0.057 Uiso 1 1 calc R . .
H12C H 0.4186 0.5711 0.3382 0.057 Uiso 1 1 calc R . .
C13 C 0.4690(3) 0.5246(6) 0.4264(3) 0.0346(16) Uani 1 1 d . . .
H13A H 0.4515 0.5884 0.4394 0.052 Uiso 1 1 calc R . .
H13B H 0.4947 0.5589 0.4106 0.052 Uiso 1 1 calc R . .
H13C H 0.4892 0.4722 0.4510 0.052 Uiso 1 1 calc R . .
C14 C 0.4514(3) 0.3540(6) 0.3716(2) 0.0344(16) Uani 1 1 d . . .
H14A H 0.4227 0.3092 0.3498 0.052 Uiso 1 1 calc R . .
H14B H 0.4715 0.3008 0.3959 0.052 Uiso 1 1 calc R . .
H14C H 0.4770 0.3880 0.3556 0.052 Uiso 1 1 calc R . .
C15 C 0.5174(3) 0.0550(6) 0.6004(2) 0.0308(14) Uani 1 1 d . . .
C16 C 0.5371(3) -0.0198(7) 0.5649(3) 0.0376(17) Uani 1 1 d . . .
H16A H 0.5751 -0.0455 0.5782 0.056 Uiso 1 1 calc R . .
H16B H 0.5352 0.0283 0.5376 0.056 Uiso 1 1 calc R . .
H16C H 0.5133 -0.0896 0.5564 0.056 Uiso 1 1 calc R . .
C17 C 0.5541(3) 0.1655(7) 0.6132(3) 0.050(2) Uani 1 1 d . . .
H17A H 0.5922 0.1409 0.6268 0.075 Uiso 1 1 calc R . .
H17B H 0.5413 0.2137 0.6352 0.075 Uiso 1 1 calc R . .
H17C H 0.5522 0.2124 0.5855 0.075 Uiso 1 1 calc R . .
C18 C 0.5228(3) -0.0207(7) 0.6438(3) 0.0426(18) Uani 1 1 d . . .
H18A H 0.5613 -0.0441 0.6563 0.064 Uiso 1 1 calc R . .
H18B H 0.4999 -0.0918 0.6359 0.064 Uiso 1 1 calc R . .
H18C H 0.5107 0.0258 0.6666 0.064 Uiso 1 1 calc R . .
C19 C 0.2913(3) -0.0190(6) 0.4595(2) 0.0305(14) Uani 1 1 d . . .
H19 H 0.3283 -0.0104 0.4774 0.037 Uiso 1 1 calc R . .
C20 C 0.2767(3) -0.1196(6) 0.4337(2) 0.0330(15) Uani 1 1 d . . .
H20 H 0.3040 -0.1774 0.4332 0.040 Uiso 1 1 calc R . .
C21 C 0.2229(3) -0.1387(6) 0.4081(2) 0.0287(14) Uani 1 1 d . . .
C22 C 0.1860(3) -0.0471(6) 0.4080(2) 0.0289(14) Uani 1 1 d . . .
H22 H 0.1489 -0.0547 0.3904 0.035 Uiso 1 1 calc R . .
C23 C 0.2026(3) 0.0556(6) 0.4333(2) 0.0246(13) Uani 1 1 d . . .
C24 C 0.1675(3) 0.1599(6) 0.4336(2) 0.0253(13) Uani 1 1 d . . .
C25 C 0.1138(3) 0.1703(7) 0.4076(3) 0.0391(18) Uani 1 1 d . D .
H25 H 0.0969 0.1057 0.3890 0.047 Uiso 1 1 calc R . .
C26 C 0.0839(3) 0.2740(8) 0.4082(3) 0.047(2) Uani 1 1 d . . .
C27 C 0.1112(3) 0.3652(7) 0.4355(3) 0.0434(19) Uani 1 1 d . D .
H27 H 0.0929 0.4385 0.4364 0.052 Uiso 1 1 calc R . .
C28 C 0.1640(3) 0.3512(6) 0.4613(3) 0.0321(15) Uani 1 1 d . . .
H28 H 0.1815 0.4156 0.4797 0.039 Uiso 1 1 calc R D .
C29 C 0.2073(3) -0.2555(7) 0.3821(3) 0.0393(17) Uani 1 1 d . . .
C30 C 0.1452(4) -0.2663(8) 0.3629(4) 0.057(3) Uani 1 1 d . . .
H30A H 0.1364 -0.3418 0.3465 0.085 Uiso 1 1 calc R . .
H30B H 0.1316 -0.2005 0.3418 0.085 Uiso 1 1 calc R . .
H30C H 0.1276 -0.2637 0.3881 0.085 Uiso 1 1 calc R . .
C31 C 0.2261(4) -0.3599(7) 0.4155(3) 0.054(2) Uani 1 1 d . . .
H31A H 0.2162 -0.4351 0.3991 0.081 Uiso 1 1 calc R . .
H31B H 0.2079 -0.3547 0.4403 0.081 Uiso 1 1 calc R . .
H31C H 0.2661 -0.3563 0.4284 0.081 Uiso 1 1 calc R . .
C32 C 0.2367(5) -0.2610(9) 0.3438(3) 0.064(3) Uani 1 1 d . . .
H32A H 0.2272 -0.3353 0.3268 0.096 Uiso 1 1 calc R . .
H32B H 0.2766 -0.2575 0.3573 0.096 Uiso 1 1 calc R . .
H32C H 0.2251 -0.1937 0.3230 0.096 Uiso 1 1 calc R . .
C33 C 0.0210(6) 0.2707(14) 0.3837(5) 0.048(2) Uiso 0.651(13) 1 d PU D 1
C34 C -0.0095(7) 0.1856(15) 0.4072(5) 0.058(3) Uiso 0.651(13) 1 d PU D 1
H34A H 0.0053 0.1053 0.4067 0.087 Uiso 0.651(13) 1 calc PR D 1
H34B H -0.0487 0.1857 0.3910 0.087 Uiso 0.651(13) 1 calc PR D 1
H34C H -0.0048 0.2107 0.4389 0.087 Uiso 0.651(13) 1 calc PR D 1
C35 C -0.0034(7) 0.3908(14) 0.3855(5) 0.059(3) Uiso 0.651(13) 1 d PU D 1
H35A H 0.0039 0.4165 0.4175 0.088 Uiso 0.651(13) 1 calc PR D 1
H35B H -0.0432 0.3873 0.3718 0.088 Uiso 0.651(13) 1 calc PR D 1
H35C H 0.0132 0.4473 0.3685 0.088 Uiso 0.651(13) 1 calc PR D 1
C36 C 0.0107(7) 0.2222(14) 0.3358(5) 0.048(3) Uiso 0.651(13) 1 d PU D 1
H36A H 0.0270 0.1430 0.3369 0.072 Uiso 0.651(13) 1 calc PR D 1
H36B H 0.0273 0.2751 0.3175 0.072 Uiso 0.651(13) 1 calc PR D 1
H36C H -0.0291 0.2170 0.3218 0.072 Uiso 0.651(13) 1 calc PR D 1
C33' C 0.0287(12) 0.308(3) 0.3732(10) 0.049(3) Uiso 0.349(13) 1 d PU D 2
C34' C -0.0096(13) 0.256(3) 0.3989(10) 0.059(3) Uiso 0.349(13) 1 d PU D 2
H34D H -0.0028 0.2943 0.4290 0.088 Uiso 0.349(13) 1 calc PR D 2
H34E H -0.0031 0.1708 0.4029 0.088 Uiso 0.349(13) 1 calc PR D 2
H34F H -0.0478 0.2704 0.3815 0.088 Uiso 0.349(13) 1 calc PR D 2
C35' C 0.0141(12) 0.434(3) 0.3654(10) 0.060(4) Uiso 0.349(13) 1 d PU D 2
H35D H 0.0173 0.4730 0.3949 0.089 Uiso 0.349(13) 1 calc PR D 2
H35E H -0.0238 0.4405 0.3463 0.089 Uiso 0.349(13) 1 calc PR D 2
H35F H 0.0392 0.4716 0.3499 0.089 Uiso 0.349(13) 1 calc PR D 2
C36' C 0.0210(12) 0.255(3) 0.3278(9) 0.044(4) Uiso 0.349(13) 1 d PU D 2
H36D H 0.0301 0.1703 0.3311 0.067 Uiso 0.349(13) 1 calc PR D 2
H36E H 0.0451 0.2946 0.3118 0.067 Uiso 0.349(13) 1 calc PR D 2
H36F H -0.0175 0.2644 0.3102 0.067 Uiso 0.349(13) 1 calc PR D 2
C37 C 0.2988(3) 0.4582(6) 0.5479(2) 0.0305(15) Uani 1 1 d . . .
H37 H 0.3192 0.4727 0.5262 0.037 Uiso 1 1 calc R . .
C38 C 0.2954(3) 0.5452(6) 0.5790(3) 0.0366(17) Uani 1 1 d . . .
H38 H 0.3132 0.6194 0.5792 0.044 Uiso 1 1 calc R . .
C39 C 0.2653(3) 0.5213(6) 0.6100(2) 0.0328(15) Uani 1 1 d . . .
H39 H 0.2621 0.5810 0.6312 0.039 Uiso 1 1 calc R . .
C40 C 0.2451(2) 0.3376(5) 0.5796(2) 0.0212(12) Uani 1 1 d . . .
C41 C 0.2190(3) 0.2198(5) 0.5791(2) 0.0250(13) Uani 1 1 d . . .
C42 C 0.2086(3) 0.0332(6) 0.5482(2) 0.0310(15) Uani 1 1 d . . .
H42 H 0.2151 -0.0240 0.5272 0.037 Uiso 1 1 calc R . .
C43 C 0.1788(3) 0.0007(6) 0.5782(3) 0.0399(18) Uani 1 1 d . . .
H43 H 0.1650 -0.0776 0.5784 0.048 Uiso 1 1 calc R . .
C44 C 0.1698(3) 0.0866(6) 0.6081(3) 0.0382(17) Uani 1 1 d . . .
H44 H 0.1488 0.0666 0.6288 0.046 Uiso 1 1 calc R . .
C45 C 0.1986(3) 0.7782(7) 0.69219(18) 0.051(2) Uani 1 1 d D . .
C46 C 0.1768(3) 0.6530(7) 0.6965(2) 0.0368(16) Uani 1 1 d . B .
C47 C 0.1390(3) 0.6439(7) 0.7226(3) 0.0376(17) Uani 1 1 d . . .
H47 H 0.1294 0.7131 0.7367 0.045 Uiso 1 1 calc R B .
C48 C 0.1149(3) 0.5353(7) 0.7286(2) 0.0359(16) Uani 1 1 d . B .
C49 C 0.0746(4) 0.5332(9) 0.7585(3) 0.050(2) Uani 1 1 d . . .
C50 C 0.2928(4) 0.4077(9) 0.8251(3) 0.056(2) Uani 1 1 d . . .
C51 C 0.2814(3) 0.3614(7) 0.7757(3) 0.0398(17) Uani 1 1 d . . .
C52 C 0.3131(4) 0.2671(8) 0.7678(3) 0.048(2) Uani 1 1 d . . .
H52 H 0.3403 0.2336 0.7926 0.058 Uiso 1 1 calc R . .
C53 C 0.3057(4) 0.2212(8) 0.7238(3) 0.047(2) Uani 1 1 d . . .
C54 C 0.3413(5) 0.1156(11) 0.7179(4) 0.066(3) Uani 1 1 d . . .
C55 C 0.0081(5) 0.1784(14) 0.6397(5) 0.087(4) Uani 1 1 d . . .
C56 C 0.0685(4) 0.1908(8) 0.6672(3) 0.051(2) Uani 1 1 d . . .
C57 C 0.0856(4) 0.1410(9) 0.7106(4) 0.061(3) Uani 1 1 d . C .
H57 H 0.0598 0.1016 0.7233 0.073 Uiso 1 1 calc R . .
C58 C 0.1402(4) 0.1486(8) 0.7354(4) 0.059(3) Uani 1 1 d D . .
O3W O 0.3875(6) 0.7762(8) 0.6742(4) 0.051(3) Uani 0.50 1 d P . .
O2W O 0.4152(5) 0.3465(8) 0.6409(4) 0.043(3) Uani 0.50 1 d P . .
O4W O 0.3479(5) 0.6267(12) 0.7375(4) 0.054(3) Uani 0.50 1 d P . .
O1W O 0.5200(6) -0.0278(19) 0.7841(5) 0.092(6) Uani 0.50 1 d P . .
O8 O 0.0408(5) 0.3341(12) 0.5345(4) 0.083(3) Uiso 0.677(13) 1 d PU E 1
O8' O 0.0718(11) 0.267(2) 0.5229(9) 0.081(4) Uiso 0.323(13) 1 d PU E 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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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
O2 Nd1 O1 71.54(17) . . ?
O2 Nd1 O6 77.01(18) . . ?
O1 Nd1 O6 136.09(19) . . ?
O2 Nd1 O4 138.64(18) . . ?
O1 Nd1 O4 113.1(2) . . ?
O6 Nd1 O4 73.17(19) . . ?
O2 Nd1 O5 72.20(18) . . ?
O1 Nd1 O5 126.42(18) . . ?
O6 Nd1 O5 68.45(19) . . ?
O4 Nd1 O5 120.3(2) . . ?
O2 Nd1 O3 74.85(18) . . ?
O1 Nd1 O3 70.51(17) . . ?
O6 Nd1 O3 72.2(2) . . ?
O4 Nd1 O3 69.20(18) . . ?
O5 Nd1 O3 133.04(17) . . ?
O2 Nd1 O7 86.09(19) . . ?
O1 Nd1 O7 72.14(18) . . ?
O6 Nd1 O7 135.58(19) . . ?
O4 Nd1 O7 135.18(18) . . ?
O5 Nd1 O7 67.30(18) . . ?
O3 Nd1 O7 141.79(19) . . ?
O2 Nd1 N7 141.78(18) . . ?
O1 Nd1 N7 133.90(16) . . ?
O6 Nd1 N7 89.35(19) . . ?
O4 Nd1 N7 65.96(19) . . ?
O5 Nd1 N7 69.58(17) . . ?
O3 Nd1 N7 134.77(18) . . ?
O7 Nd1 N7 79.06(19) . . ?
O2 Nd1 N8 142.95(17) . . ?
O1 Nd1 N8 74.05(16) . . ?
O6 Nd1 N8 139.47(18) . . ?
O4 Nd1 N8 68.91(18) . . ?
O5 Nd1 N8 120.42(17) . . ?
O3 Nd1 N8 106.07(18) . . ?
O7 Nd1 N8 70.52(17) . . ?
N7 Nd1 N8 62.61(16) . . ?
N6 Os1 N1 173.9(2) . . ?
N6 Os1 N5 78.5(2) . . ?
N1 Os1 N5 96.5(2) . . ?
N6 Os1 N3 94.4(2) . . ?
N1 Os1 N3 90.9(2) . . ?
N5 Os1 N3 171.1(2) . . ?
N6 Os1 N4 85.3(2) . . ?
N1 Os1 N4 98.8(2) . . ?
N5 Os1 N4 96.4(2) . . ?
N3 Os1 N4 77.5(2) . . ?
N6 Os1 N2 98.7(2) . . ?
N1 Os1 N2 77.7(2) . . ?
N5 Os1 N2 90.5(2) . . ?
N3 Os1 N2 95.8(2) . . ?
N4 Os1 N2 172.6(2) . . ?
F3 P1 F1 93.6(6) . . ?
F3 P1 F4 87.3(6) . . ?
F1 P1 F4 88.6(6) . . ?
F3 P1 F2 91.1(6) . . ?
F1 P1 F2 89.9(5) . . ?
F4 P1 F2 177.7(7) . . ?
F3 P1 F5 179.6(8) . . ?
F1 P1 F5 86.7(6) . . ?
F4 P1 F5 92.6(6) . . ?
F2 P1 F5 89.1(6) . . ?
F3 P1 F6 80.2(6) . . ?
F1 P1 F6 172.6(6) . . ?
F4 P1 F6 87.0(6) . . ?
F2 P1 F6 94.2(5) . . ?
F5 P1 F6 99.5(7) . . ?
F5' P1' F6' 81.9(6) . . ?
F5' P1' F1' 91.4(6) . . ?
F6' P1' F1' 172.0(6) . . ?
F5' P1' F4' 86.4(6) . . ?
F6' P1' F4' 93.3(6) . . ?
F1' P1' F4' 90.5(6) . . ?
F5' P1' F2' 91.8(6) . . ?
F6' P1' F2' 83.9(6) . . ?
F1' P1' F2' 92.1(5) . . ?
F4' P1' F2' 176.9(6) . . ?
F5' P1' F3' 179.0(6) . . ?
F6' P1' F3' 98.3(6) . . ?
F1' P1' F3' 88.5(6) . . ?
F4' P1' F3' 92.7(6) . . ?
F2' P1' F3' 89.1(6) . . ?
F10 P2 F11 92.3(4) . . ?
F10 P2 F12 90.5(5) . . ?
F11 P2 F12 92.1(5) . . ?
F10 P2 F7 92.2(4) . . ?
F11 P2 F7 90.4(4) . . ?
F12 P2 F7 176.2(5) . . ?
F10 P2 F9 91.9(4) . . ?
F11 P2 F9 175.8(4) . . ?
F12 P2 F9 88.2(5) . . ?
F7 P2 F9 89.1(4) . . ?
F10 P2 F8 179.1(5) . . ?
F11 P2 F8 88.5(4) . . ?
F12 P2 F8 90.0(5) . . ?
F7 P2 F8 87.2(4) . . ?
F9 P2 F8 87.3(4) . . ?
F29 C59 F28 108.3(7) . . ?
F29 C59 F30 108.0(7) . . ?
F28 C59 F30 108.1(7) . . ?
F29 C59 C58 115.0(12) . . ?
F28 C59 C58 104.0(11) . . ?
F30 C59 C58 113.1(11) . . ?
F30' C59' F28' 108.2(8) . . ?
F30' C59' F29' 108.2(8) . . ?
F28' C59' F29' 107.9(7) . . ?
F30' C59' C58 110.3(12) . . ?
F28' C59' C58 117.6(13) . . ?
F29' C59' C58 104.2(13) . . ?
C46 O1 Nd1 134.2(5) . . ?
C48 O2 Nd1 135.3(5) . . ?
C51 O3 Nd1 133.3(5) . . ?
C53 O4 Nd1 133.5(5) . . ?
C56 O5 Nd1 134.6(6) . . ?
C58 O6 Nd1 133.3(6) . . ?
C1 N1 C5 117.7(5) . . ?
C1 N1 Os1 125.3(4) . . ?
C5 N1 Os1 117.0(4) . . ?
C10 N2 C6 118.0(5) . . ?
C10 N2 Os1 124.7(4) . . ?
C6 N2 Os1 117.3(4) . . ?
C19 N3 C23 117.5(6) . . ?
C19 N3 Os1 125.3(4) . . ?
C23 N3 Os1 117.0(4) . . ?
C28 N4 C24 117.6(6) . . ?
C28 N4 Os1 126.2(5) . . ?
C24 N4 Os1 116.1(4) . . ?
C40 N5 C37 116.2(5) . . ?
C40 N5 Os1 116.2(4) . . ?
C37 N5 Os1 127.5(4) . . ?
C42 N6 C41 115.4(5) . . ?
C42 N6 Os1 128.2(4) . . ?
C41 N6 Os1 116.4(4) . . ?
C44 N7 C41 116.5(6) . . ?
C44 N7 Nd1 123.7(4) . . ?
C41 N7 Nd1 119.4(4) . . ?
C40 N8 C39 116.4(5) . . ?
C40 N8 Nd1 119.1(4) . . ?
C39 N8 Nd1 124.5(4) . . ?
N1 C1 C2 123.6(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.3(6) . . ?
C2 C3 C11 123.1(6) . . ?
C4 C3 C11 120.7(6) . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
N1 C5 C4 121.2(6) . . ?
N1 C5 C6 114.4(5) . . ?
C4 C5 C6 124.4(6) . . ?
N2 C6 C7 121.7(6) . . ?
N2 C6 C5 113.5(5) . . ?
C7 C6 C5 124.8(6) . . ?
C6 C7 C8 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 115.8(6) . . ?
C9 C8 C15 122.3(6) . . ?
C7 C8 C15 121.9(6) . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 122.7(6) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C14 C11 C13 110.3(6) . . ?
C14 C11 C3 108.3(5) . . ?
C13 C11 C3 108.9(5) . . ?
C14 C11 C12 109.7(6) . . ?
C13 C11 C12 108.9(6) . . ?
C3 C11 C12 110.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C17 109.0(6) . . ?
C8 C15 C18 112.1(6) . . ?
C17 C15 C18 108.9(6) . . ?
C8 C15 C16 108.9(5) . . ?
C17 C15 C16 109.4(7) . . ?
C18 C15 C16 108.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 122.3(6) . . ?
N3 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 116.1(6) . . ?
C22 C21 C29 124.0(6) . . ?
C20 C21 C29 119.9(6) . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
N3 C23 C22 121.5(6) . . ?
N3 C23 C24 113.4(6) . . ?
C22 C23 C24 125.1(6) . . ?
N4 C24 C25 121.1(6) . . ?
N4 C24 C23 114.5(6) . . ?
C25 C24 C23 124.4(6) . . ?
C24 C25 C26 121.1(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 116.5(7) . . ?
C27 C26 C33' 116.0(13) . . ?
C25 C26 C33' 125.9(12) . . ?
C27 C26 C33 125.7(8) . . ?
C25 C26 C33 117.3(9) . . ?
C33' C26 C33 21.8(10) . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N4 C28 C27 122.8(7) . . ?
N4 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 C21 111.2(6) . . ?
C30 C29 C32 111.3(8) . . ?
C21 C29 C32 108.3(7) . . ?
C30 C29 C31 107.1(7) . . ?
C21 C29 C31 109.0(6) . . ?
C32 C29 C31 109.9(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 113.3(13) . . ?
C35 C33 C34 106.9(13) . . ?
C36 C33 C34 104.0(12) . . ?
C35 C33 C26 109.7(12) . . ?
C36 C33 C26 111.1(12) . . ?
C34 C33 C26 111.7(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36' C33' C35' 106(2) . . ?
C36' C33' C34' 113(2) . . ?
C35' C33' C34' 107(2) . . ?
C36' C33' C26 114(2) . . ?
C35' C33' C26 119(2) . . ?
C34' C33' C26 98(2) . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33' C35' H35D 109.5 . . ?
C33' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C33' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C33' C36' H36D 109.5 . . ?
C33' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C33' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N5 C37 C38 120.7(6) . . ?
N5 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 118.2(6) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 H38 120.9 . . ?
N8 C39 C38 122.2(6) . . ?
N8 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
N8 C40 N5 126.4(6) . . ?
N8 C40 C41 119.2(5) . . ?
N5 C40 C41 114.4(5) . . ?
N7 C41 N6 126.3(6) . . ?
N7 C41 C40 119.7(6) . . ?
N6 C41 C40 114.1(5) . . ?
N6 C42 C43 122.2(6) . . ?
N6 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C44 117.3(6) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.3 . . ?
N7 C44 C43 122.2(6) . . ?
N7 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
F14' C45 F15 74.3(6) . . ?
F14' C45 F13 123.5(9) . . ?
F15 C45 F13 106.3(5) . . ?
F14' C45 F13' 106.6(5) . . ?
F15 C45 F13' 120.2(9) . . ?
F13 C45 F13' 23.5(5) . . ?
F14' C45 F15' 105.6(5) . . ?
F15 C45 F15' 31.8(5) . . ?
F13 C45 F15' 84.6(6) . . ?
F13' C45 F15' 105.6(5) . . ?
F14' C45 F14 32.4(5) . . ?
F15 C45 F14 105.4(5) . . ?
F13 C45 F14 105.5(5) . . ?
F13' C45 F14 83.2(6) . . ?
F15' C45 F14 134.8(9) . . ?
F14' C45 C46 115.7(8) . . ?
F15 C45 C46 118.6(8) . . ?
F13 C45 C46 112.6(7) . . ?
F13' C45 C46 114.0(7) . . ?
F15' C45 C46 108.5(8) . . ?
F14 C45 C46 107.6(7) . . ?
O1 C46 C47 128.6(7) . . ?
O1 C46 C45 115.9(6) . . ?
C47 C46 C45 115.5(6) . . ?
C46 C47 C48 121.5(7) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
O2 C48 C47 128.2(7) . . ?
O2 C48 C49 113.8(7) . . ?
C47 C48 C49 118.0(7) . . ?
F16 C49 F17 107.2(7) . . ?
F16 C49 F18 107.9(8) . . ?
F17 C49 F18 106.8(7) . . ?
F16 C49 C48 111.4(7) . . ?
F17 C49 C48 114.0(8) . . ?
F18 C49 C48 109.2(7) . . ?
F19 C50 F21 109.5(9) . . ?
F19 C50 F20 106.0(9) . . ?
F21 C50 F20 105.5(8) . . ?
F19 C50 C51 111.0(8) . . ?
F21 C50 C51 114.9(8) . . ?
F20 C50 C51 109.4(8) . . ?
O3 C51 C52 127.9(8) . . ?
O3 C51 C50 114.7(7) . . ?
C52 C51 C50 117.4(7) . . ?
C51 C52 C53 120.7(8) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
O4 C53 C52 128.2(8) . . ?
O4 C53 C54 114.0(8) . . ?
C52 C53 C54 117.8(8) . . ?
F22 C54 F24 107.2(10) . . ?
F22 C54 F23 108.2(12) . . ?
F24 C54 F23 101.4(11) . . ?
F22 C54 C53 114.2(9) . . ?
F24 C54 C53 115.1(9) . . ?
F23 C54 C53 109.8(9) . . ?
F27 C55 F26 111.1(12) . . ?
F27 C55 F25 110.4(15) . . ?
F26 C55 F25 101.0(12) . . ?
F27 C55 C56 111.2(12) . . ?
F26 C55 C56 114.3(11) . . ?
F25 C55 C56 108.3(10) . . ?
O5 C56 C57 126.9(9) . . ?
O5 C56 C55 113.7(9) . . ?
C57 C56 C55 119.4(8) . . ?
C58 C57 C56 120.3(8) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
O6 C58 C57 128.8(9) . . ?
O6 C58 C59' 113.6(9) . . ?
C57 C58 C59' 117.6(8) . . ?
O6 C58 C59 111.8(9) . . ?
C57 C58 C59 119.0(8) . . ?
C59' C58 C59 10.6(7) . . ?
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
Nd1 O2 2.406(5) . ?
Nd1 O1 2.439(5) . ?
Nd1 O6 2.442(5) . ?
Nd1 O4 2.448(5) . ?
Nd1 O5 2.448(5) . ?
Nd1 O3 2.457(5) . ?
Nd1 O7 2.476(5) . ?
Nd1 N7 2.676(6) . ?
Nd1 N8 2.695(5) . ?
Os1 N6 2.042(5) . ?
Os1 N1 2.052(5) . ?
Os1 N5 2.052(5) . ?
Os1 N3 2.054(5) . ?
Os1 N4 2.065(6) . ?
Os1 N2 2.067(5) . ?
P1 F3 1.549(11) . ?
P1 F1 1.577(11) . ?
P1 F4 1.598(12) . ?
P1 F2 1.611(10) . ?
P1 F5 1.630(13) . ?
P1 F6 1.637(11) . ?
P1' F5' 1.529(11) . ?
P1' F6' 1.530(11) . ?
P1' F1' 1.582(10) . ?
P1' F4' 1.586(12) . ?
P1' F2' 1.597(10) . ?
P1' F3' 1.657(12) . ?
P2 F10 1.548(7) . ?
P2 F11 1.569(7) . ?
P2 F12 1.572(7) . ?
P2 F7 1.573(6) . ?
P2 F9 1.573(6) . ?
P2 F8 1.621(7) . ?
F13 C45 1.337(6) . ?
F14 C45 1.348(6) . ?
F15 C45 1.337(6) . ?
F13' C45 1.338(6) . ?
F14' C45 1.334(6) . ?
F15' C45 1.347(6) . ?
F16 C49 1.319(11) . ?
F17 C49 1.322(10) . ?
F18 C49 1.338(10) . ?
F19 C50 1.304(12) . ?
F20 C50 1.336(12) . ?
F21 C50 1.314(11) . ?
F22 C54 1.255(11) . ?
F23 C54 1.334(15) . ?
F24 C54 1.287(13) . ?
F25 C55 1.389(16) . ?
F26 C55 1.295(13) . ?
F27 C55 1.235(17) . ?
C59 F29 1.329(7) . ?
C59 F28 1.330(7) . ?
C59 F30 1.330(7) . ?
C59 C58 1.574(16) . ?
C59' F30' 1.329(8) . ?
C59' F28' 1.329(8) . ?
C59' F29' 1.330(8) . ?
C59' C58 1.571(16) . ?
O1 C46 1.235(8) . ?
O2 C48 1.237(9) . ?
O3 C51 1.250(9) . ?
O4 C53 1.240(10) . ?
O5 C56 1.252(9) . ?
O6 C58 1.243(10) . ?
N1 C1 1.338(8) . ?
N1 C5 1.365(8) . ?
N2 C10 1.332(8) . ?
N2 C6 1.358(8) . ?
N3 C19 1.352(8) . ?
N3 C23 1.364(8) . ?
N4 C28 1.353(8) . ?
N4 C24 1.363(8) . ?
N5 C40 1.346(8) . ?
N5 C37 1.365(8) . ?
N6 C42 1.352(8) . ?
N6 C41 1.354(8) . ?
N7 C44 1.331(9) . ?
N7 C41 1.334(8) . ?
N8 C40 1.332(8) . ?
N8 C39 1.335(9) . ?
C1 C2 1.378(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(9) . ?
C3 C11 1.539(9) . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.478(8) . ?
C6 C7 1.371(9) . ?
C7 C8 1.403(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(9) . ?
C8 C15 1.521(9) . ?
C9 C10 1.391(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.523(9) . ?
C11 C13 1.525(10) . ?
C11 C12 1.540(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.538(10) . ?
C15 C18 1.541(10) . ?
C15 C16 1.550(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.371(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(9) . ?
C21 C29 1.531(10) . ?
C22 C23 1.390(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.473(9) . ?
C24 C25 1.378(10) . ?
C25 C26 1.394(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(12) . ?
C26 C33' 1.56(3) . ?
C26 C33 1.562(17) . ?
C27 C28 1.362(11) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.524(12) . ?
C29 C32 1.533(12) . ?
C29 C31 1.543(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.49(2) . ?
C33 C36 1.51(2) . ?
C33 C34 1.52(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33' C36' 1.47(4) . ?
C33' C35' 1.47(4) . ?
C33' C34' 1.51(4) . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.379(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.481(9) . ?
C42 C43 1.373(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.532(11) . ?
C46 C47 1.396(10) . ?
C47 C48 1.399(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.531(10) . ?
C50 C51 1.538(12) . ?
C51 C52 1.390(11) . ?
C52 C53 1.394(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.531(12) . ?
C55 C56 1.535(16) . ?
C56 C57 1.389(13) . ?
C57 C58 1.384(14) . ?
C57 H57 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Nd1 O1 C46 6.9(7) . . . . ?
O6 Nd1 O1 C46 -39.6(8) . . . . ?
O4 Nd1 O1 C46 -128.9(7) . . . . ?
O5 Nd1 O1 C46 56.6(7) . . . . ?
O3 Nd1 O1 C46 -73.0(7) . . . . ?
O7 Nd1 O1 C46 98.8(7) . . . . ?
N7 Nd1 O1 C46 152.8(6) . . . . ?
N8 Nd1 O1 C46 173.0(7) . . . . ?
O1 Nd1 O2 C48 -8.2(7) . . . . ?
O6 Nd1 O2 C48 140.7(7) . . . . ?
O4 Nd1 O2 C48 96.1(7) . . . . ?
O5 Nd1 O2 C48 -148.1(7) . . . . ?
O3 Nd1 O2 C48 65.9(7) . . . . ?
O7 Nd1 O2 C48 -80.7(7) . . . . ?
N7 Nd1 O2 C48 -147.5(6) . . . . ?
N8 Nd1 O2 C48 -30.8(8) . . . . ?
O2 Nd1 O3 C51 133.5(7) . . . . ?
O1 Nd1 O3 C51 -151.1(7) . . . . ?
O6 Nd1 O3 C51 52.6(7) . . . . ?
O4 Nd1 O3 C51 -25.7(7) . . . . ?
O5 Nd1 O3 C51 86.8(7) . . . . ?
O7 Nd1 O3 C51 -163.8(6) . . . . ?
N7 Nd1 O3 C51 -17.9(8) . . . . ?
N8 Nd1 O3 C51 -85.0(7) . . . . ?
O2 Nd1 O4 C53 -4.6(10) . . . . ?
O1 Nd1 O4 C53 83.3(8) . . . . ?
O6 Nd1 O4 C53 -50.2(8) . . . . ?
O5 Nd1 O4 C53 -101.9(8) . . . . ?
O3 Nd1 O4 C53 26.7(8) . . . . ?
O7 Nd1 O4 C53 170.8(8) . . . . ?
N7 Nd1 O4 C53 -147.2(9) . . . . ?
N8 Nd1 O4 C53 144.3(9) . . . . ?
O2 Nd1 O5 C56 -55.9(8) . . . . ?
O1 Nd1 O5 C56 -105.3(8) . . . . ?
O6 Nd1 O5 C56 26.8(8) . . . . ?
O4 Nd1 O5 C56 80.6(8) . . . . ?
O3 Nd1 O5 C56 -8.3(9) . . . . ?
O7 Nd1 O5 C56 -149.1(8) . . . . ?
N7 Nd1 O5 C56 124.5(8) . . . . ?
N8 Nd1 O5 C56 162.5(8) . . . . ?
O2 Nd1 O6 C58 48.1(9) . . . . ?
O1 Nd1 O6 C58 93.0(9) . . . . ?
O4 Nd1 O6 C58 -160.9(9) . . . . ?
O5 Nd1 O6 C58 -27.6(9) . . . . ?
O3 Nd1 O6 C58 126.1(9) . . . . ?
O7 Nd1 O6 C58 -22.3(10) . . . . ?
N7 Nd1 O6 C58 -95.9(9) . . . . ?
N8 Nd1 O6 C58 -139.7(8) . . . . ?
N6 Os1 N1 C1 -124.7(18) . . . . ?
N5 Os1 N1 C1 -90.7(5) . . . . ?
N3 Os1 N1 C1 84.4(5) . . . . ?
N4 Os1 N1 C1 6.9(6) . . . . ?
N2 Os1 N1 C1 -179.8(6) . . . . ?
N6 Os1 N1 C5 55(2) . . . . ?
N5 Os1 N1 C5 89.0(4) . . . . ?
N3 Os1 N1 C5 -95.9(4) . . . . ?
N4 Os1 N1 C5 -173.5(4) . . . . ?
N2 Os1 N1 C5 -0.1(4) . . . . ?
N6 Os1 N2 C10 6.8(5) . . . . ?
N1 Os1 N2 C10 -178.3(6) . . . . ?
N5 Os1 N2 C10 85.2(5) . . . . ?
N3 Os1 N2 C10 -88.6(5) . . . . ?
N4 Os1 N2 C10 -115.8(16) . . . . ?
N6 Os1 N2 C6 -175.5(4) . . . . ?
N1 Os1 N2 C6 -0.5(4) . . . . ?
N5 Os1 N2 C6 -97.0(4) . . . . ?
N3 Os1 N2 C6 89.1(4) . . . . ?
N4 Os1 N2 C6 62.0(17) . . . . ?
N6 Os1 N3 C19 -101.2(5) . . . . ?
N1 Os1 N3 C19 75.8(5) . . . . ?
N5 Os1 N3 C19 -137.6(12) . . . . ?
N4 Os1 N3 C19 174.6(6) . . . . ?
N2 Os1 N3 C19 -2.0(6) . . . . ?
N6 Os1 N3 C23 73.2(5) . . . . ?
N1 Os1 N3 C23 -109.8(5) . . . . ?
N5 Os1 N3 C23 36.7(15) . . . . ?
N4 Os1 N3 C23 -11.0(4) . . . . ?
N2 Os1 N3 C23 172.4(4) . . . . ?
N6 Os1 N4 C28 91.0(6) . . . . ?
N1 Os1 N4 C28 -84.4(6) . . . . ?
N5 Os1 N4 C28 13.2(6) . . . . ?
N3 Os1 N4 C28 -173.4(6) . . . . ?
N2 Os1 N4 C28 -145.8(14) . . . . ?
N6 Os1 N4 C24 -85.7(5) . . . . ?
N1 Os1 N4 C24 98.9(5) . . . . ?
N5 Os1 N4 C24 -163.5(5) . . . . ?
N3 Os1 N4 C24 9.9(4) . . . . ?
N2 Os1 N4 C24 37.6(18) . . . . ?
N6 Os1 N5 C40 -5.1(4) . . . . ?
N1 Os1 N5 C40 178.4(4) . . . . ?
N3 Os1 N5 C40 32.1(16) . . . . ?
N4 Os1 N5 C40 78.8(5) . . . . ?
N2 Os1 N5 C40 -103.9(5) . . . . ?
N6 Os1 N5 C37 177.0(6) . . . . ?
N1 Os1 N5 C37 0.5(6) . . . . ?
N3 Os1 N5 C37 -145.9(12) . . . . ?
N4 Os1 N5 C37 -99.1(6) . . . . ?
N2 Os1 N5 C37 78.2(6) . . . . ?
N1 Os1 N6 C42 -141.8(17) . . . . ?
N5 Os1 N6 C42 -176.4(6) . . . . ?
N3 Os1 N6 C42 8.9(6) . . . . ?
N4 Os1 N6 C42 86.0(6) . . . . ?
N2 Os1 N6 C42 -87.7(6) . . . . ?
N1 Os1 N6 C41 41(2) . . . . ?
N5 Os1 N6 C41 6.3(4) . . . . ?
N3 Os1 N6 C41 -168.3(5) . . . . ?
N4 Os1 N6 C41 -91.2(5) . . . . ?
N2 Os1 N6 C41 95.1(5) . . . . ?
O2 Nd1 N7 C44 -42.7(7) . . . . ?
O1 Nd1 N7 C44 -163.5(5) . . . . ?
O6 Nd1 N7 C44 25.1(6) . . . . ?
O4 Nd1 N7 C44 96.9(6) . . . . ?
O5 Nd1 N7 C44 -42.1(6) . . . . ?
O3 Nd1 N7 C44 88.9(6) . . . . ?
O7 Nd1 N7 C44 -111.8(6) . . . . ?
N8 Nd1 N7 C44 174.6(6) . . . . ?
O2 Nd1 N7 C41 145.1(5) . . . . ?
O1 Nd1 N7 C41 24.4(6) . . . . ?
O6 Nd1 N7 C41 -147.1(5) . . . . ?
O4 Nd1 N7 C41 -75.2(5) . . . . ?
O5 Nd1 N7 C41 145.8(5) . . . . ?
O3 Nd1 N7 C41 -83.2(5) . . . . ?
O7 Nd1 N7 C41 76.1(5) . . . . ?
N8 Nd1 N7 C41 2.5(5) . . . . ?
O2 Nd1 N8 C40 -142.6(4) . . . . ?
O1 Nd1 N8 C40 -164.9(5) . . . . ?
O6 Nd1 N8 C40 50.1(6) . . . . ?
O4 Nd1 N8 C40 71.9(5) . . . . ?
O5 Nd1 N8 C40 -41.7(5) . . . . ?
O3 Nd1 N8 C40 131.4(5) . . . . ?
O7 Nd1 N8 C40 -88.6(5) . . . . ?
N7 Nd1 N8 C40 -1.1(4) . . . . ?
O2 Nd1 N8 C39 37.5(7) . . . . ?
O1 Nd1 N8 C39 15.2(6) . . . . ?
O6 Nd1 N8 C39 -129.7(6) . . . . ?
O4 Nd1 N8 C39 -108.0(6) . . . . ?
O5 Nd1 N8 C39 138.5(5) . . . . ?
O3 Nd1 N8 C39 -48.5(6) . . . . ?
O7 Nd1 N8 C39 91.5(6) . . . . ?
N7 Nd1 N8 C39 179.0(6) . . . . ?
C5 N1 C1 C2 -2.0(10) . . . . ?
Os1 N1 C1 C2 177.6(5) . . . . ?
N1 C1 C2 C3 1.1(11) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C1 C2 C3 C11 178.7(6) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C11 C3 C4 C5 -178.9(6) . . . . ?
C1 N1 C5 C4 1.8(9) . . . . ?
Os1 N1 C5 C4 -177.9(5) . . . . ?
C1 N1 C5 C6 -179.6(5) . . . . ?
Os1 N1 C5 C6 0.7(7) . . . . ?
C3 C4 C5 N1 -0.8(9) . . . . ?
C3 C4 C5 C6 -179.2(6) . . . . ?
C10 N2 C6 C7 0.9(9) . . . . ?
Os1 N2 C6 C7 -177.0(5) . . . . ?
C10 N2 C6 C5 179.0(5) . . . . ?
Os1 N2 C6 C5 1.1(7) . . . . ?
N1 C5 C6 N2 -1.1(8) . . . . ?
C4 C5 C6 N2 177.4(6) . . . . ?
N1 C5 C6 C7 176.8(6) . . . . ?
C4 C5 C6 C7 -4.6(10) . . . . ?
N2 C6 C7 C8 -0.2(10) . . . . ?
C5 C6 C7 C8 -178.0(6) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
C6 C7 C8 C15 178.4(6) . . . . ?
C7 C8 C9 C10 0.7(10) . . . . ?
C15 C8 C9 C10 -178.3(6) . . . . ?
C6 N2 C10 C9 -0.8(10) . . . . ?
Os1 N2 C10 C9 176.9(5) . . . . ?
C8 C9 C10 N2 0.0(10) . . . . ?
C2 C3 C11 C14 -112.7(7) . . . . ?
C4 C3 C11 C14 65.9(8) . . . . ?
C2 C3 C11 C13 127.2(7) . . . . ?
C4 C3 C11 C13 -54.1(8) . . . . ?
C2 C3 C11 C12 7.6(9) . . . . ?
C4 C3 C11 C12 -173.7(6) . . . . ?
C9 C8 C15 C17 -124.1(7) . . . . ?
C7 C8 C15 C17 56.9(9) . . . . ?
C9 C8 C15 C18 -3.5(9) . . . . ?
C7 C8 C15 C18 177.5(6) . . . . ?
C9 C8 C15 C16 116.7(7) . . . . ?
C7 C8 C15 C16 -62.4(8) . . . . ?
C23 N3 C19 C20 -2.1(10) . . . . ?
Os1 N3 C19 C20 172.2(5) . . . . ?
N3 C19 C20 C21 -2.2(11) . . . . ?
C19 C20 C21 C22 4.1(10) . . . . ?
C19 C20 C21 C29 -176.1(7) . . . . ?
C20 C21 C22 C23 -1.8(10) . . . . ?
C29 C21 C22 C23 178.4(6) . . . . ?
C19 N3 C23 C22 4.4(9) . . . . ?
Os1 N3 C23 C22 -170.4(5) . . . . ?
C19 N3 C23 C24 -174.8(6) . . . . ?
Os1 N3 C23 C24 10.3(7) . . . . ?
C21 C22 C23 N3 -2.5(10) . . . . ?
C21 C22 C23 C24 176.7(6) . . . . ?
C28 N4 C24 C25 -3.6(10) . . . . ?
Os1 N4 C24 C25 173.4(5) . . . . ?
C28 N4 C24 C23 175.6(6) . . . . ?
Os1 N4 C24 C23 -7.5(7) . . . . ?
N3 C23 C24 N4 -1.8(8) . . . . ?
C22 C23 C24 N4 179.0(6) . . . . ?
N3 C23 C24 C25 177.4(7) . . . . ?
C22 C23 C24 C25 -1.9(11) . . . . ?
N4 C24 C25 C26 1.9(12) . . . . ?
C23 C24 C25 C26 -177.2(7) . . . . ?
C24 C25 C26 C27 0.9(13) . . . . ?
C24 C25 C26 C33' 165.5(16) . . . . ?
C24 C25 C26 C33 -170.8(9) . . . . ?
C25 C26 C27 C28 -1.9(13) . . . . ?
C33' C26 C27 C28 -168.1(14) . . . . ?
C33 C26 C27 C28 169.1(10) . . . . ?
C24 N4 C28 C27 2.7(10) . . . . ?
Os1 N4 C28 C27 -174.0(6) . . . . ?
C26 C27 C28 N4 0.1(13) . . . . ?
C22 C21 C29 C30 -9.4(11) . . . . ?
C20 C21 C29 C30 170.8(7) . . . . ?
C22 C21 C29 C32 113.2(9) . . . . ?
C20 C21 C29 C32 -66.6(9) . . . . ?
C22 C21 C29 C31 -127.3(8) . . . . ?
C20 C21 C29 C31 52.9(9) . . . . ?
C27 C26 C33 C35 12.4(17) . . . . ?
C25 C26 C33 C35 -176.7(10) . . . . ?
C33' C26 C33 C35 -58(3) . . . . ?
C27 C26 C33 C36 138.4(12) . . . . ?
C25 C26 C33 C36 -50.7(15) . . . . ?
C33' C26 C33 C36 68(3) . . . . ?
C27 C26 C33 C34 -105.9(14) . . . . ?
C25 C26 C33 C34 65.0(14) . . . . ?
C33' C26 C33 C34 -176(4) . . . . ?
C27 C26 C33' C36' 137.7(19) . . . . ?
C25 C26 C33' C36' -27(3) . . . . ?
C33 C26 C33' C36' -100(4) . . . . ?
C27 C26 C33' C35' 11(3) . . . . ?
C25 C26 C33' C35' -154(2) . . . . ?
C33 C26 C33' C35' 133(5) . . . . ?
C27 C26 C33' C34' -103.3(19) . . . . ?
C25 C26 C33' C34' 92(2) . . . . ?
C33 C26 C33' C34' 19(3) . . . . ?
C40 N5 C37 C38 -0.4(10) . . . . ?
Os1 N5 C37 C38 177.6(6) . . . . ?
N5 C37 C38 C39 0.0(11) . . . . ?
C40 N8 C39 C38 -2.0(11) . . . . ?
Nd1 N8 C39 C38 177.8(6) . . . . ?
C37 C38 C39 N8 1.3(12) . . . . ?
C39 N8 C40 N5 1.7(10) . . . . ?
Nd1 N8 C40 N5 -178.2(5) . . . . ?
C39 N8 C40 C41 179.8(6) . . . . ?
Nd1 N8 C40 C41 -0.1(8) . . . . ?
C37 N5 C40 N8 -0.5(9) . . . . ?
Os1 N5 C40 N8 -178.7(5) . . . . ?
C37 N5 C40 C41 -178.6(6) . . . . ?
Os1 N5 C40 C41 3.2(7) . . . . ?
C44 N7 C41 N6 2.1(10) . . . . ?
Nd1 N7 C41 N6 174.8(5) . . . . ?
C44 N7 C41 C40 -176.4(6) . . . . ?
Nd1 N7 C41 C40 -3.7(8) . . . . ?
C42 N6 C41 N7 -2.7(10) . . . . ?
Os1 N6 C41 N7 174.9(5) . . . . ?
C42 N6 C41 C40 175.9(6) . . . . ?
Os1 N6 C41 C40 -6.5(7) . . . . ?
N8 C40 C41 N7 2.6(9) . . . . ?
N5 C40 C41 N7 -179.2(6) . . . . ?
N8 C40 C41 N6 -176.1(6) . . . . ?
N5 C40 C41 N6 2.2(8) . . . . ?
C41 N6 C42 C43 1.2(10) . . . . ?
Os1 N6 C42 C43 -176.0(6) . . . . ?
N6 C42 C43 C44 0.5(12) . . . . ?
C41 N7 C44 C43 -0.1(11) . . . . ?
Nd1 N7 C44 C43 -172.5(6) . . . . ?
C42 C43 C44 N7 -1.1(12) . . . . ?
Nd1 O1 C46 C47 -4.6(13) . . . . ?
Nd1 O1 C46 C45 175.6(4) . . . . ?
F14' C45 C46 O1 -129.4(8) . . . . ?
F15 C45 C46 O1 145.2(8) . . . . ?
F13 C45 C46 O1 20.3(9) . . . . ?
F13' C45 C46 O1 -5.2(9) . . . . ?
F15' C45 C46 O1 112.1(8) . . . . ?
F14 C45 C46 O1 -95.5(9) . . . . ?
F14' C45 C46 C47 50.8(10) . . . . ?
F15 C45 C46 C47 -34.7(10) . . . . ?
F13 C45 C46 C47 -159.5(8) . . . . ?
F13' C45 C46 C47 174.9(8) . . . . ?
F15' C45 C46 C47 -67.7(9) . . . . ?
F14 C45 C46 C47 84.6(9) . . . . ?
O1 C46 C47 C48 -1.3(13) . . . . ?
C45 C46 C47 C48 178.5(6) . . . . ?
Nd1 O2 C48 C47 7.1(12) . . . . ?
Nd1 O2 C48 C49 -171.7(5) . . . . ?
C46 C47 C48 O2 0.1(13) . . . . ?
C46 C47 C48 C49 178.9(7) . . . . ?
O2 C48 C49 F16 -43.4(10) . . . . ?
C47 C48 C49 F16 137.7(8) . . . . ?
O2 C48 C49 F17 -164.9(7) . . . . ?
C47 C48 C49 F17 16.2(11) . . . . ?
O2 C48 C49 F18 75.7(9) . . . . ?
C47 C48 C49 F18 -103.3(9) . . . . ?
Nd1 O3 C51 C52 19.6(13) . . . . ?
Nd1 O3 C51 C50 -158.9(6) . . . . ?
F19 C50 C51 O3 54.7(11) . . . . ?
F21 C50 C51 O3 179.6(8) . . . . ?
F20 C50 C51 O3 -61.9(11) . . . . ?
F19 C50 C51 C52 -124.0(10) . . . . ?
F21 C50 C51 C52 0.9(13) . . . . ?
F20 C50 C51 C52 119.3(9) . . . . ?
O3 C51 C52 C53 2.3(15) . . . . ?
C50 C51 C52 C53 -179.2(9) . . . . ?
Nd1 O4 C53 C52 -21.7(15) . . . . ?
Nd1 O4 C53 C54 155.8(7) . . . . ?
C51 C52 C53 O4 -1.3(16) . . . . ?
C51 C52 C53 C54 -178.7(9) . . . . ?
O4 C53 C54 F22 31.6(15) . . . . ?
C52 C53 C54 F22 -150.7(11) . . . . ?
O4 C53 C54 F24 156.2(10) . . . . ?
C52 C53 C54 F24 -26.0(15) . . . . ?
O4 C53 C54 F23 -90.1(12) . . . . ?
C52 C53 C54 F23 87.6(13) . . . . ?
Nd1 O5 C56 C57 -19.8(15) . . . . ?
Nd1 O5 C56 C55 158.6(8) . . . . ?
F27 C55 C56 O5 -68.2(16) . . . . ?
F26 C55 C56 O5 165.0(10) . . . . ?
F25 C55 C56 O5 53.2(15) . . . . ?
F27 C55 C56 C57 110.3(15) . . . . ?
F26 C55 C56 C57 -16.5(18) . . . . ?
F25 C55 C56 C57 -128.3(12) . . . . ?
O5 C56 C57 C58 -3.4(17) . . . . ?
C55 C56 C57 C58 178.3(11) . . . . ?
Nd1 O6 C58 C57 22.4(17) . . . . ?
Nd1 O6 C58 C59' -161.3(7) . . . . ?
Nd1 O6 C58 C59 -149.9(6) . . . . ?
C56 C57 C58 O6 2.0(18) . . . . ?
C56 C57 C58 C59' -174.2(10) . . . . ?
C56 C57 C58 C59 173.8(9) . . . . ?
F30' C59' C58 O6 -137.0(10) . . . . ?
F28' C59' C58 O6 -12.2(14) . . . . ?
F29' C59' C58 O6 107.1(11) . . . . ?
F30' C59' C58 C57 39.8(13) . . . . ?
F28' C59' C58 C57 164.5(11) . . . . ?
F29' C59' C58 C57 -76.1(12) . . . . ?
F30' C59' C58 C59 140(4) . . . . ?
F28' C59' C58 C59 -95(3) . . . . ?
F29' C59' C58 C59 24(3) . . . . ?
F29 C59 C58 O6 61.6(11) . . . . ?
F28 C59 C58 O6 -56.7(10) . . . . ?
F30 C59 C58 O6 -173.7(8) . . . . ?
F29 C59 C58 C57 -111.6(11) . . . . ?
F28 C59 C58 C57 130.2(10) . . . . ?
F30 C59 C58 C57 13.1(13) . . . . ?
F29 C59 C58 C59' 163(4) . . . . ?
F28 C59 C58 C59' 45(3) . . . . ?
F30 C59 C58 C59' -72(3) . . . . ?
