#------------------------------------------------------------------------------
#$Date: 2026-03-04 03:49:28 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304722 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/67/1576727.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_1576727
loop_
_publ_author_name
'Maji, Milan'
'Zeng, Landley'
'Schrock, Richard R.'
'Conley, Matthew P.'
'Carta, Veronica'
_publ_section_title
;
 Formation of tungsten ethylidene complexes from diethyl complexes through
 a proton-catalyzed rearrangement of ethylene.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              421
_journal_page_last               429
_journal_paper_doi               10.1039/d5sc07302b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C56 H68 F9 N5 O W2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H73 F9 N5 O1.5 W2'
_chemical_formula_weight         1402.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-15 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8163(6)
_cell_length_b                   13.7960(4)
_cell_length_c                   39.1164(11)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.40
_cell_volume                     11233.5(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            193781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.178
_diffrn_reflns_theta_min         2.259
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.095
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1640 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       plate
_exptl_crystal_F_000             5576
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 'slow cooling of diethyl ether'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.052
_refine_diff_density_min         -3.561
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.242(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         21316
_refine_ls_number_restraints     1513
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0493
_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)+(0.0165P)²+186.8509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20091
_reflns_number_total             21316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07302b1.cif
_cod_data_source_block           rrs284mm_a
_cod_original_formula_sum        'C58 H73 F9 N5 O1.50 W2'
_cod_database_code               1576727
_shelx_shelxl_version_number     2019/1
_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   0.688
_shelx_estimated_absorpt_t_min   0.470
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.758(18)
 0.242(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C61-C62 \\sim C57-C58 \\sim C60-C59 \\sim C64-C63
 with sigma of 0.02
 O2-C58 \\sim O2-C59 \\sim O3-C62 \\sim O3-C63
 with sigma of 0.02
 F4A-C55A \\sim F4B-C55B
 with sigma of 0.02
 F3A-C54A \\sim F3B-C54B
 with sigma of 0.02
 F2A-C54A \\sim F2B-C54B
 with sigma of 0.02
 F2A-C53A \\sim F2B-C53A
 with sigma of 0.04
 F9A-C53A \\sim F9B-C53A
 with sigma of 0.04
 C53A-F6A \\sim C53A-F6B
 with sigma of 0.04
 F1A-C54A \\sim F1B-C54B
 with sigma of 0.02
 F5A-C55A \\sim F5B-C55B
 with sigma of 0.02
 F5A-C53A \\sim F5B-C53A
 with sigma of 0.04
 F9A-F7A \\sim F9B-F7B
 with sigma of 0.04
 C54A-C53A \\sim C54B-C53A
 with sigma of 0.02
 F8A-F7A \\sim F8B-F7B
 with sigma of 0.04
 C56A-F9A \\sim C56B-F9B
 with sigma of 0.02
 C56A-C53A \\sim C56B-C53A
 with sigma of 0.02
 C56A-F8A \\sim C56B-F8B
 with sigma of 0.02
 C56A-F7A \\sim C56B-F7B
 with sigma of 0.02
 F2A-F1A \\sim F2B-F1B
 with sigma of 0.04
 F1A-C53A \\sim F1B-C53A
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 C53A-C55A \\sim C53A-C55B
 with sigma of 0.02
 F6A-C55A \\sim F6B-C55B
 with sigma of 0.02
 F9A-F8A \\sim F9B-F8B
 with sigma of 0.04
 C53A-F8A \\sim C53A-F8B
 with sigma of 0.04
 C53A-F7A \\sim C53A-F7B
 with sigma of 0.04
 F3A-F2A \\sim F3B-F2B
 with sigma of 0.04
 F3A-F1A \\sim F3B-F1B
 with sigma of 0.04
 F3A-C53A \\sim F3B-C53A
 with sigma of 0.04
 F4A-F5A \\sim F4B-F5B
 with sigma of 0.04
 F4A-C53A \\sim F4B-C53A
 with sigma of 0.04
 F4A-F6A \\sim F4B-F6B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C64) = Uanis(C63) = Uanis(O3) = Uanis(C62) = Uanis(C57) =
Uanis(C58) = Uanis(O2) = Uanis(C59) = Uanis(C60)
Uanis(F5A) = Uanis(F6A) = Uanis(C55A) = Uanis(F4B) = Uanis(F6B) = Uanis(C55B) =
Uanis(F4A) = Uanis(F5B)
Uanis(F3B) = Uanis(F3A) = Uanis(C54B) = Uanis(C54A) = Uanis(F1B) = Uanis(F1A) =
Uanis(F2A) = Uanis(F2B)
Uanis(F4A) = Uanis(F5A) = Uanis(F6A) = Uanis(C55A) = Uanis(F4B) = Uanis(F5B) =
Uanis(F6B) = Uanis(C55B)
Uanis(F8A) = Uanis(F9B) = Uanis(F8B) = Uanis(F9A) = Uanis(F7A) = Uanis(F7B) =
Uanis(C56B) = Uanis(C56A)
Uanis(C20A) = Uanis(C21A) = Uanis(C19A) = Uanis(C22A) = Uanis(C23A)
Uanis(N5) = Uanis(C56) = Uanis(C55) = Uanis(C54) = Uanis(C53) = Uanis(C52)
Uanis(N5A) = Uanis(C48A) = Uanis(C49A) = Uanis(C50A) = Uanis(C51A) = Uanis(C52A)
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) =
Uanis(C6) = Uanis(C8) = Uanis(C7) = Uanis(C9) = Uanis(C11) = Uanis(C10)
Uanis(N3) = Uanis(C28)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(1)
 Sof(O2)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=
 Sof(F9B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=FVAR(2)
7.a Riding coordinates:
 C61(H61A,H61B,H61C), C64(H64A,H64B,H64C)
7.b Ternary CH refined with riding coordinates:
 N1A(H1A), C9A(H9A), C21A(H21A), C26A(H26A), C33A(H33A), C38A(H38A),
 C45A(H45A), N1(H1), C9(H9), C21(H21), C30(H30), C37(H37), C42(H42), C49(H49)
7.c Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15(H15C,H15D), C58(H58A,H58B), C59(H59A,H59B), C62(H62A,
 H62B), C63(H63A,H63B)
7.d Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C17A(H17A), C18A(H18A), C19A(H19A), C29A(H29A),
 C30A(H30A), C31A(H31A), C41A(H41A), C42A(H42A), C43A(H43A), C48A(H48A),
 C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A), C5(H5), C6(H6), C7(H7),
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46),
  C47(H47), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
7.e Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C16A(H16A,
 H16B,H16C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C27A(H27A,H27B,H27C),
 C28A(H28A,H28B,H28C), C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C39A(H39A,
 H39B,H39C), C40A(H40A,H40B,H40C), C46A(H46A,H46B,H46C), C47A(H47A,H47B,H47C),
 C4(H4A,H4B,H4C), C10(H10D,H10E,H10F), C11(H11D,H11E,H11F), C16(H16D,H16E,H16F),
  C22(H22D,H22E,H22F), C23(H23D,H23E,H23F), C31(H31B,H31C,H31D), C32(H32A,H32B,
 H32C), C38(H38B,H38C,H38D), C39(H39D,H39E,H39F), C43(H43B,H43C,H43D), C44(H44A,
 H44B,H44C), C50(H50B,H50C,H50D), C51(H51B,H51C,H51D), C57(H57A,H57B,H57C),
 C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1A W 0.67494(3) 0.45628(5) 0.38099(2) 0.01685(14) Uani 1 1 d . . . . .
W2A W 0.56153(3) 0.52421(5) 0.34336(2) 0.01649(14) Uani 1 1 d . . . . .
O1A O 0.6930(6) 0.4575(8) 0.4304(3) 0.026(2) Uani 1 1 d . . . . .
N1A N 0.5833(6) 0.5418(9) 0.3965(3) 0.017(2) Uani 1 1 d . . . . .
H1A H 0.553590 0.511783 0.413545 0.020 Uiso 1 1 calc R U . . .
N2A N 0.6152(6) 0.3830(10) 0.3585(4) 0.019(2) Uani 1 1 d . . . . .
N3A N 0.7510(6) 0.4238(10) 0.3653(3) 0.022(3) Uani 1 1 d . . . . .
N4A N 0.5141(6) 0.6234(9) 0.3298(3) 0.020(3) Uani 1 1 d . . . . .
N5A N 0.4766(7) 0.4475(10) 0.3683(4) 0.0247(14) Uani 1 1 d . . . . .
C1A C 0.6134(7) 0.6331(12) 0.4051(4) 0.021(3) Uani 1 1 d . . . . .
C2A C 0.6618(7) 0.6548(10) 0.3806(4) 0.018(2) Uani 1 1 d . . . . .
C3A C 0.6646(7) 0.5837(11) 0.3517(4) 0.020(3) Uani 1 1 d . . . . .
C4A C 0.7108(8) 0.6103(12) 0.3233(4) 0.022(3) Uani 1 1 d . . . . .
H4AA H 0.723686 0.551505 0.311072 0.033 Uiso 1 1 calc R U . . .
H4AB H 0.748836 0.641504 0.333143 0.033 Uiso 1 1 calc R U . . .
H4AC H 0.689672 0.655028 0.307457 0.033 Uiso 1 1 calc R U . . .
C5A C 0.7003(8) 0.7338(12) 0.3853(5) 0.028(3) Uani 1 1 d . . . . .
H5A H 0.733244 0.748390 0.369327 0.034 Uiso 1 1 calc R U . . .
C6A C 0.6906(9) 0.7930(13) 0.4139(5) 0.033(4) Uani 1 1 d . . . . .
H6A H 0.718462 0.846379 0.417881 0.039 Uiso 1 1 calc R U . . .
C7A C 0.6403(9) 0.7743(13) 0.4365(5) 0.031(3) Uani 1 1 d . . . . .
H7A H 0.632793 0.817473 0.454999 0.037 Uiso 1 1 calc R U . . .
C8A C 0.6009(8) 0.6936(13) 0.4325(5) 0.027(3) Uani 1 1 d . . . . .
C9A C 0.5439(8) 0.6788(12) 0.4557(5) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.534378 0.607845 0.456883 0.034 Uiso 1 1 calc R U . . .
C10A C 0.5529(10) 0.7169(14) 0.4923(5) 0.038(4) Uani 1 1 d . . . . .
H10A H 0.591489 0.687950 0.502291 0.057 Uiso 1 1 calc R U . . .
H10B H 0.515325 0.699506 0.506083 0.057 Uiso 1 1 calc R U . . .
H10C H 0.557473 0.787583 0.491739 0.057 Uiso 1 1 calc R U . . .
C11A C 0.4847(9) 0.7312(17) 0.4399(5) 0.045(5) Uani 1 1 d . . . . .
H11A H 0.491177 0.801449 0.441086 0.068 Uiso 1 1 calc R U . . .
H11B H 0.446029 0.713612 0.452783 0.068 Uiso 1 1 calc R U . . .
H11C H 0.479752 0.711394 0.416025 0.068 Uiso 1 1 calc R U . . .
C12A C 0.6074(7) 0.3049(11) 0.3355(4) 0.019(3) Uani 1 1 d . . . . .
C13A C 0.5732(7) 0.3225(12) 0.3056(4) 0.021(3) Uani 1 1 d . . . . .
C14A C 0.5507(8) 0.4245(12) 0.2992(4) 0.023(3) Uani 1 1 d . . . . .
C15A C 0.5993(8) 0.4930(12) 0.2934(4) 0.021(3) Uani 1 1 d . . . . .
H15A H 0.590521 0.541826 0.275423 0.025 Uiso 1 1 calc R U . . .
H15B H 0.643771 0.467545 0.292591 0.025 Uiso 1 1 calc R U . . .
C16A C 0.4899(8) 0.4307(14) 0.2769(4) 0.029(4) Uani 1 1 d . . . . .
H16A H 0.478665 0.498917 0.273240 0.043 Uiso 1 1 calc R U . . .
H16B H 0.454363 0.397738 0.288509 0.043 Uiso 1 1 calc R U . . .
H16C H 0.498028 0.399513 0.254842 0.043 Uiso 1 1 calc R U . . .
C17A C 0.5644(8) 0.2469(12) 0.2819(5) 0.024(3) Uani 1 1 d . . . . .
H17A H 0.541160 0.258271 0.261355 0.029 Uiso 1 1 calc R U . . .
C18A C 0.5894(8) 0.1563(12) 0.2885(4) 0.024(3) Uani 1 1 d . . . . .
H18A H 0.585280 0.106110 0.271983 0.029 Uiso 1 1 calc R U . . .
C19A C 0.6207(8) 0.1385(13) 0.3191(5) 0.0273(15) Uani 1 1 d . . . . .
H19A H 0.637716 0.075661 0.323281 0.033 Uiso 1 1 calc R U . . .
C20A C 0.6279(8) 0.2090(12) 0.3436(5) 0.0273(15) Uani 1 1 d . . . . .
C21A C 0.6521(8) 0.1843(12) 0.3795(5) 0.0273(15) Uani 1 1 d . . . . .
H21A H 0.668600 0.245129 0.390287 0.033 Uiso 1 1 calc R U . . .
C22A C 0.7057(8) 0.1096(12) 0.3800(5) 0.0273(15) Uani 1 1 d . . . . .
H22A H 0.718293 0.096559 0.403707 0.041 Uiso 1 1 calc R U . . .
H22B H 0.742688 0.134522 0.367293 0.041 Uiso 1 1 calc R U . . .
H22C H 0.690544 0.049483 0.369355 0.041 Uiso 1 1 calc R U . . .
C23A C 0.5943(8) 0.1488(13) 0.4005(5) 0.0273(15) Uani 1 1 d . . . . .
H23A H 0.573281 0.095265 0.388413 0.041 Uiso 1 1 calc R U . . .
H23B H 0.563753 0.202152 0.403478 0.041 Uiso 1 1 calc R U . . .
H23C H 0.609068 0.126376 0.422920 0.041 Uiso 1 1 calc R U . . .
C24A C 0.8142(7) 0.4104(12) 0.3538(4) 0.021(3) Uani 1 1 d . . . . .
C25A C 0.8282(8) 0.3445(11) 0.3274(4) 0.022(3) Uani 1 1 d . . . . .
C26A C 0.7744(8) 0.2853(12) 0.3107(4) 0.026(3) Uani 1 1 d . . . . .
H26A H 0.737687 0.281825 0.327104 0.031 Uiso 1 1 calc R U . . .
C27A C 0.7941(8) 0.1820(13) 0.3017(5) 0.032(4) Uani 1 1 d . . . . .
H27A H 0.826455 0.183330 0.283536 0.048 Uiso 1 1 calc R U . . .
H27B H 0.756357 0.145755 0.293862 0.048 Uiso 1 1 calc R U . . .
H27C H 0.812078 0.150322 0.322004 0.048 Uiso 1 1 calc R U . . .
C28A C 0.7514(10) 0.3401(15) 0.2787(5) 0.039(4) Uani 1 1 d . . . . .
H28A H 0.740300 0.406842 0.284883 0.058 Uiso 1 1 calc R U . . .
H28B H 0.713489 0.307634 0.269200 0.058 Uiso 1 1 calc R U . . .
H28C H 0.785753 0.340727 0.261538 0.058 Uiso 1 1 calc R U . . .
C29A C 0.8919(9) 0.3337(13) 0.3164(5) 0.032(4) Uani 1 1 d . . . . .
H29A H 0.901904 0.289196 0.298614 0.038 Uiso 1 1 calc R U . . .
C30A C 0.9399(9) 0.3879(13) 0.3313(5) 0.033(4) Uani 1 1 d . . . . .
H30A H 0.982656 0.380479 0.323212 0.039 Uiso 1 1 calc R U . . .
C31A C 0.9285(8) 0.4527(13) 0.3577(5) 0.028(3) Uani 1 1 d . . . . .
H31A H 0.962583 0.487358 0.368261 0.033 Uiso 1 1 calc R U . . .
C32A C 0.8624(7) 0.4653(12) 0.3685(4) 0.023(3) Uani 1 1 d . . . . .
C33A C 0.8547(9) 0.5396(14) 0.3974(5) 0.031(3) Uani 1 1 d . . . . .
H33A H 0.808647 0.537066 0.404618 0.038 Uiso 1 1 calc R U . . .
C34A C 0.8668(8) 0.6422(12) 0.3841(5) 0.030(3) Uani 1 1 d . . . . .
H34A H 0.912693 0.650386 0.379202 0.044 Uiso 1 1 calc R U . . .
H34B H 0.853509 0.689438 0.401387 0.044 Uiso 1 1 calc R U . . .
H34C H 0.842055 0.652606 0.363074 0.044 Uiso 1 1 calc R U . . .
C35A C 0.8941(9) 0.5178(14) 0.4286(5) 0.037(4) Uani 1 1 d . . . . .
H35A H 0.937356 0.544779 0.425718 0.055 Uiso 1 1 calc R U . . .
H35B H 0.897097 0.447409 0.431673 0.055 Uiso 1 1 calc R U . . .
H35C H 0.873745 0.546851 0.448682 0.055 Uiso 1 1 calc R U . . .
C36A C 0.4789(8) 0.7016(11) 0.3163(4) 0.019(3) Uani 1 1 d . . . . .
C37A C 0.5103(7) 0.7929(11) 0.3135(4) 0.017(3) Uani 1 1 d . . . . .
C38A C 0.5776(7) 0.8092(12) 0.3248(4) 0.023(3) Uani 1 1 d . . . . .
H38A H 0.595561 0.745718 0.332684 0.027 Uiso 1 1 calc R U . . .
C39A C 0.6206(8) 0.8477(13) 0.2957(5) 0.030(4) Uani 1 1 d . . . . .
H39A H 0.606401 0.912876 0.289184 0.045 Uiso 1 1 calc R U . . .
H39B H 0.617361 0.804402 0.275913 0.045 Uiso 1 1 calc R U . . .
H39C H 0.665300 0.850328 0.303492 0.045 Uiso 1 1 calc R U . . .
C40A C 0.5787(9) 0.8809(13) 0.3557(5) 0.031(4) Uani 1 1 d . . . . .
H40A H 0.553104 0.938343 0.350148 0.047 Uiso 1 1 calc R U . . .
H40B H 0.623138 0.900355 0.360407 0.047 Uiso 1 1 calc R U . . .
H40C H 0.560677 0.848952 0.375908 0.047 Uiso 1 1 calc R U . . .
C41A C 0.4738(8) 0.8714(12) 0.3001(4) 0.026(3) Uani 1 1 d . . . . .
H41A H 0.493453 0.933140 0.297763 0.031 Uiso 1 1 calc R U . . .
C42A C 0.4111(8) 0.8600(12) 0.2906(5) 0.027(3) Uani 1 1 d . . . . .
H42A H 0.387994 0.913437 0.281484 0.033 Uiso 1 1 calc R U . . .
C43A C 0.3810(8) 0.7712(12) 0.2943(4) 0.026(3) Uani 1 1 d . . . . .
H43A H 0.337155 0.765063 0.287967 0.031 Uiso 1 1 calc R U . . .
C44A C 0.4140(7) 0.6895(11) 0.3071(4) 0.018(3) Uani 1 1 d . . . . .
C45A C 0.3769(7) 0.5958(12) 0.3100(4) 0.023(3) Uani 1 1 d . . . . .
H45A H 0.407169 0.543637 0.317473 0.027 Uiso 1 1 calc R U . . .
C46A C 0.3217(8) 0.6023(15) 0.3363(5) 0.035(4) Uani 1 1 d . . . . .
H46A H 0.339393 0.600226 0.359450 0.053 Uiso 1 1 calc R U . . .
H46B H 0.292304 0.547532 0.332984 0.053 Uiso 1 1 calc R U . . .
H46C H 0.298232 0.663186 0.332976 0.053 Uiso 1 1 calc R U . . .
C47A C 0.3483(9) 0.5670(12) 0.2748(5) 0.030(4) Uani 1 1 d . . . . .
H47A H 0.320556 0.619381 0.266438 0.045 Uiso 1 1 calc R U . . .
H47B H 0.322938 0.507563 0.277250 0.045 Uiso 1 1 calc R U . . .
H47C H 0.383184 0.556036 0.258445 0.045 Uiso 1 1 calc R U . . .
C48A C 0.4655(8) 0.3499(12) 0.3688(4) 0.0247(14) Uani 1 1 d . . . . .
H48A H 0.491823 0.308198 0.355501 0.030 Uiso 1 1 calc R U . . .
C49A C 0.4165(8) 0.3110(12) 0.3883(4) 0.0247(14) Uani 1 1 d . . . . .
H49A H 0.408731 0.243189 0.388079 0.030 Uiso 1 1 calc R U . . .
C50A C 0.3798(8) 0.3701(12) 0.4078(4) 0.0247(14) Uani 1 1 d . . . . .
H50A H 0.347518 0.343331 0.422128 0.030 Uiso 1 1 calc R U . . .
C51A C 0.3888(8) 0.4685(12) 0.4069(4) 0.0247(14) Uani 1 1 d . . . . .
H51A H 0.361212 0.509900 0.419601 0.030 Uiso 1 1 calc R U . . .
C52A C 0.4392(8) 0.5084(12) 0.3873(4) 0.0247(14) Uani 1 1 d . . . . .
H52A H 0.446819 0.576279 0.387208 0.030 Uiso 1 1 calc R U . . .
C53A C 0.6970(9) 0.4149(14) 0.4617(4) 0.032(3) Uani 1 1 d D . . . .
F1A F 0.5964(10) 0.3432(16) 0.4495(5) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
F2A F 0.5959(10) 0.4702(14) 0.4817(5) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
F3A F 0.6300(11) 0.3314(16) 0.5017(5) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
F4A F 0.7327(12) 0.4569(17) 0.5181(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F5A F 0.7665(11) 0.5442(15) 0.4762(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F6A F 0.6680(10) 0.5575(15) 0.4925(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F7A F 0.7939(10) 0.3377(15) 0.4435(6) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F8A F 0.7133(10) 0.2494(15) 0.4513(6) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F9A F 0.7623(11) 0.3112(16) 0.4956(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
C54A C 0.6284(12) 0.389(2) 0.4744(7) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
C55A C 0.7174(14) 0.499(2) 0.4884(7) 0.042(2) Uani 0.531(8) 1 d D . P A 1
C56A C 0.7429(13) 0.326(2) 0.4634(8) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F1B F 0.6137(11) 0.2936(16) 0.4559(6) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
F2B F 0.5800(10) 0.4351(17) 0.4647(6) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
F3B F 0.6228(13) 0.3571(18) 0.5060(5) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
F4B F 0.7125(13) 0.4807(19) 0.5183(5) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F5B F 0.7896(11) 0.5032(19) 0.4819(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F6B F 0.7006(13) 0.5828(16) 0.4794(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F7B F 0.8043(10) 0.3654(16) 0.4654(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F8B F 0.7419(11) 0.2779(16) 0.4355(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F9B F 0.7362(12) 0.2752(17) 0.4916(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
C54B C 0.6293(12) 0.376(2) 0.4726(7) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
C55B C 0.7278(15) 0.499(2) 0.4857(8) 0.042(2) Uani 0.469(8) 1 d D . P A 2
C56B C 0.7452(14) 0.329(2) 0.4636(8) 0.042(2) Uani 0.469(8) 1 d D . P A 2
W1 W 0.61023(3) 0.54723(5) 0.12118(2) 0.01659(14) Uani 1 1 d . . . . .
W2 W 0.72297(3) 0.47873(5) 0.15940(2) 0.01637(14) Uani 1 1 d . . . . .
F2 F 0.5714(6) 0.7566(9) 0.0526(3) 0.050(3) Uani 1 1 d . . . . .
F3 F 0.4922(5) 0.6598(8) 0.0632(3) 0.044(3) Uani 1 1 d . . . . .
F4 F 0.5134(6) 0.6983(9) 0.0116(3) 0.054(3) Uani 1 1 d . . . . .
F5 F 0.5855(5) 0.4242(8) 0.0219(3) 0.039(2) Uani 1 1 d . . . . .
F6 F 0.4956(5) 0.4968(8) 0.0255(3) 0.038(2) Uani 1 1 d . . . . .
F7 F 0.5575(7) 0.5310(12) -0.0161(3) 0.057(3) Uani 1 1 d . . . . .
F8 F 0.6857(6) 0.5445(12) 0.0139(4) 0.064(3) Uani 1 1 d . . . . .
F9 F 0.6869(6) 0.6688(10) 0.0468(3) 0.053(3) Uani 1 1 d . . . . .
F10 F 0.6426(7) 0.6786(12) -0.0034(3) 0.068(4) Uani 1 1 d . . . . .
O1 O 0.5983(6) 0.5517(10) 0.0710(3) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.6979(7) 0.4581(10) 0.1057(4) 0.0249(10) Uani 1 1 d . . . . .
H1 H 0.727388 0.487404 0.088342 0.030 Uiso 1 1 calc R U . . .
N2 N 0.6704(6) 0.6223(10) 0.1444(4) 0.021(3) Uani 1 1 d . . . . .
N3 N 0.5330(6) 0.5801(8) 0.1361(3) 0.0163(18) Uani 1 1 d . . . . .
N4 N 0.7712(6) 0.3791(9) 0.1731(3) 0.018(2) Uani 1 1 d . . . . .
N5 N 0.8085(7) 0.5547(10) 0.1340(4) 0.0259(14) Uani 1 1 d . . . . .
C1 C 0.6701(8) 0.3706(13) 0.0974(4) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.6229(8) 0.3490(12) 0.1216(5) 0.0249(10) Uani 1 1 d . . . . .
C3 C 0.6216(8) 0.4186(13) 0.1508(4) 0.0249(10) Uani 1 1 d . . . . .
C4 C 0.5731(8) 0.3932(13) 0.1786(4) 0.0249(10) Uani 1 1 d . . . . .
H4A H 0.572823 0.444372 0.195941 0.037 Uiso 1 1 calc R U . . .
H4B H 0.585076 0.331471 0.189180 0.037 Uiso 1 1 calc R U . . .
H4C H 0.530213 0.387500 0.168422 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5822(8) 0.2710(12) 0.1163(4) 0.0249(10) Uani 1 1 d . . . . .
H5 H 0.548504 0.257786 0.132015 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5911(8) 0.2117(12) 0.0875(4) 0.0249(10) Uani 1 1 d . . . . .
H6 H 0.564049 0.157189 0.083839 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6396(8) 0.2334(12) 0.0645(4) 0.0249(10) Uani 1 1 d . . . . .
H7 H 0.644896 0.193163 0.044996 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6814(8) 0.3124(13) 0.0689(4) 0.0249(10) Uani 1 1 d . . . . .
C9 C 0.7386(8) 0.3316(13) 0.0452(4) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.747480 0.402856 0.045610 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7252(8) 0.3025(12) 0.0080(4) 0.0249(10) Uani 1 1 d . . . . .
H10D H 0.714364 0.233438 0.007043 0.037 Uiso 1 1 calc R U . . .
H10E H 0.763584 0.314680 -0.005870 0.037 Uiso 1 1 calc R U . . .
H10F H 0.689266 0.340764 -0.000867 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7977(8) 0.2803(12) 0.0583(4) 0.0249(10) Uani 1 1 d . . . . .
H11D H 0.806403 0.300892 0.081827 0.037 Uiso 1 1 calc R U . . .
H11E H 0.834476 0.296471 0.043772 0.037 Uiso 1 1 calc R U . . .
H11F H 0.790495 0.210073 0.057824 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6778(7) 0.7004(11) 0.1666(4) 0.021(3) Uani 1 1 d . . . . .
C13 C 0.7122(7) 0.6802(11) 0.1975(4) 0.015(3) Uani 1 1 d . . . . .
C14 C 0.7361(7) 0.5792(12) 0.2035(4) 0.019(3) Uani 1 1 d . . . . .
C15 C 0.6829(7) 0.5098(12) 0.2090(4) 0.018(3) Uani 1 1 d . . . . .
H15C H 0.639022 0.537555 0.209174 0.022 Uiso 1 1 calc R U . . .
H15D H 0.689764 0.460158 0.226843 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7941(8) 0.5699(13) 0.2255(5) 0.028(4) Uani 1 1 d . . . . .
H16D H 0.802541 0.501262 0.230100 0.042 Uiso 1 1 calc R U . . .
H16E H 0.786781 0.603942 0.247188 0.042 Uiso 1 1 calc R U . . .
H16F H 0.831202 0.598540 0.213850 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7201(8) 0.7555(12) 0.2203(5) 0.025(3) Uani 1 1 d . . . . .
H17 H 0.743432 0.744475 0.240849 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6946(7) 0.8479(12) 0.2141(5) 0.023(3) Uani 1 1 d . . . . .
H18 H 0.698019 0.897146 0.230938 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6644(7) 0.8675(12) 0.1833(4) 0.022(3) Uani 1 1 d . . . . .
H19 H 0.649403 0.931192 0.178600 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6557(7) 0.7941(10) 0.1590(5) 0.021(3) Uani 1 1 d . . . . .
C21 C 0.6313(8) 0.8193(11) 0.1232(5) 0.025(3) Uani 1 1 d . . . . .
H21 H 0.612738 0.758917 0.113073 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6888(10) 0.8499(17) 0.1009(5) 0.041(4) Uani 1 1 d . . . . .
H22D H 0.699660 0.917647 0.105704 0.062 Uiso 1 1 calc R U . . .
H22E H 0.677465 0.842890 0.076737 0.062 Uiso 1 1 calc R U . . .
H22F H 0.725795 0.808563 0.106160 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5790(10) 0.8970(15) 0.1226(6) 0.045(5) Uani 1 1 d . . . . .
H23D H 0.597831 0.959869 0.128576 0.068 Uiso 1 1 calc R U . . .
H23E H 0.545443 0.880423 0.139133 0.068 Uiso 1 1 calc R U . . .
H23F H 0.560334 0.900554 0.099629 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5882(8) 0.5876(14) 0.0397(4) 0.028(3) Uani 1 1 d . . . . .
C25 C 0.5408(9) 0.6774(14) 0.0414(5) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.5589(8) 0.5089(14) 0.0176(4) 0.028(3) Uani 1 1 d . . . . .
C27 C 0.6525(10) 0.6197(19) 0.0238(5) 0.046(4) Uani 1 1 d . . . . .
C28 C 0.4709(7) 0.5902(10) 0.1477(4) 0.0163(18) Uani 1 1 d . . . . .
C29 C 0.4581(7) 0.6570(11) 0.1746(4) 0.019(3) Uani 1 1 d . . . . .
C30 C 0.5096(7) 0.7149(11) 0.1914(4) 0.020(3) Uani 1 1 d . . . . .
H30 H 0.546507 0.719017 0.175072 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5337(8) 0.6656(13) 0.2236(5) 0.029(4) Uani 1 1 d . . . . .
H31B H 0.502151 0.674313 0.241965 0.044 Uiso 1 1 calc R U . . .
H31C H 0.574713 0.694429 0.230462 0.044 Uiso 1 1 calc R U . . .
H31D H 0.539637 0.596266 0.219203 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4885(9) 0.8197(12) 0.2000(5) 0.034(4) Uani 1 1 d . . . . .
H32A H 0.466965 0.848208 0.180075 0.051 Uiso 1 1 calc R U . . .
H32B H 0.526343 0.858549 0.205805 0.051 Uiso 1 1 calc R U . . .
H32C H 0.458827 0.818643 0.219398 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3936(8) 0.6658(12) 0.1864(4) 0.024(3) Uani 1 1 d . . . . .
H33 H 0.384154 0.709523 0.204468 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3438(7) 0.6116(12) 0.1720(5) 0.026(3) Uani 1 1 d . . . . .
H34 H 0.300826 0.617685 0.179866 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3593(8) 0.5491(12) 0.1459(5) 0.026(3) Uani 1 1 d . . . . .
H35 H 0.325014 0.513558 0.135904 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4190(8) 0.5334(12) 0.1331(4) 0.025(3) Uani 1 1 d . . . . .
C37 C 0.4297(8) 0.4604(14) 0.1050(4) 0.030(3) Uani 1 1 d . . . . .
H37 H 0.474991 0.465622 0.096674 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4176(9) 0.3581(13) 0.1173(5) 0.034(4) Uani 1 1 d . . . . .
H38B H 0.444749 0.344632 0.137235 0.051 Uiso 1 1 calc R U . . .
H38C H 0.427772 0.312254 0.099002 0.051 Uiso 1 1 calc R U . . .
H38D H 0.372291 0.351234 0.123762 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3832(10) 0.4833(14) 0.0754(5) 0.037(4) Uani 1 1 d . . . . .
H39D H 0.384473 0.430548 0.058625 0.055 Uiso 1 1 calc R U . . .
H39E H 0.396195 0.544036 0.064352 0.055 Uiso 1 1 calc R U . . .
H39F H 0.339473 0.489985 0.084333 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8053(8) 0.3008(11) 0.1852(4) 0.021(3) Uani 1 1 d . . . . .
C41 C 0.8707(8) 0.3086(11) 0.1955(4) 0.020(3) Uani 1 1 d . . . . .
C42 C 0.9081(7) 0.4050(11) 0.1923(4) 0.020(3) Uani 1 1 d . . . . .
H42 H 0.878046 0.456834 0.184364 0.025 Uiso 1 1 calc R U . . .
C43 C 0.9362(10) 0.4345(13) 0.2269(5) 0.035(4) Uani 1 1 d . . . . .
H43B H 0.902050 0.435176 0.244125 0.052 Uiso 1 1 calc R U . . .
H43C H 0.955163 0.499340 0.225078 0.052 Uiso 1 1 calc R U . . .
H43D H 0.969443 0.387963 0.233622 0.052 Uiso 1 1 calc R U . . .
C44 C 0.9619(8) 0.3925(11) 0.1657(5) 0.029(4) Uani 1 1 d . . . . .
H44A H 0.996180 0.352093 0.175272 0.043 Uiso 1 1 calc R U . . .
H44B H 0.979369 0.456187 0.159591 0.043 Uiso 1 1 calc R U . . .
H44C H 0.944466 0.361260 0.145173 0.043 Uiso 1 1 calc R U . . .
C45 C 0.9029(8) 0.2290(11) 0.2081(4) 0.023(3) Uani 1 1 d . . . . .
H45 H 0.946470 0.235356 0.214914 0.027 Uiso 1 1 calc R U . . .
C46 C 0.8728(8) 0.1396(12) 0.2110(4) 0.025(3) Uani 1 1 d . . . . .
H46 H 0.895622 0.085096 0.219453 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8095(8) 0.1308(12) 0.2014(4) 0.023(3) Uani 1 1 d . . . . .
H47 H 0.788845 0.069599 0.203370 0.028 Uiso 1 1 calc R U . . .
C48 C 0.7750(8) 0.2096(11) 0.1889(4) 0.021(3) Uani 1 1 d . . . . .
C49 C 0.7050(8) 0.1911(12) 0.1767(5) 0.025(3) Uani 1 1 d . . . . .
H49 H 0.687065 0.254494 0.168743 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7041(9) 0.1222(13) 0.1465(5) 0.032(4) Uani 1 1 d . . . . .
H50B H 0.728437 0.150584 0.127538 0.049 Uiso 1 1 calc R U . . .
H50C H 0.659653 0.111008 0.139332 0.049 Uiso 1 1 calc R U . . .
H50D H 0.723773 0.060470 0.153180 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6623(9) 0.1546(13) 0.2054(5) 0.031(4) Uani 1 1 d . . . . .
H51B H 0.619615 0.139285 0.196251 0.046 Uiso 1 1 calc R U . . .
H51C H 0.658398 0.204739 0.222989 0.046 Uiso 1 1 calc R U . . .
H51D H 0.681236 0.096091 0.215392 0.046 Uiso 1 1 calc R U . . .
C52 C 0.8479(8) 0.4984(12) 0.1155(4) 0.0259(14) Uani 1 1 d . . . . .
H52 H 0.842408 0.430148 0.116970 0.031 Uiso 1 1 calc R U . . .
C53 C 0.8947(8) 0.5327(12) 0.0951(4) 0.0259(14) Uani 1 1 d . . . . .
H53 H 0.918734 0.489662 0.081116 0.031 Uiso 1 1 calc R U . . .
C54 C 0.9077(8) 0.6314(12) 0.0947(5) 0.0259(14) Uani 1 1 d . . . . .
H54 H 0.941821 0.656832 0.081301 0.031 Uiso 1 1 calc R U . . .
C55 C 0.8686(8) 0.6928(12) 0.1148(4) 0.0259(14) Uani 1 1 d . . . . .
H55 H 0.874958 0.761026 0.115128 0.031 Uiso 1 1 calc R U . . .
C56 C 0.8201(8) 0.6488(12) 0.1341(4) 0.0259(14) Uani 1 1 d . . . . .
H56 H 0.794130 0.688976 0.148188 0.031 Uiso 1 1 calc R U . . .
O2 O 0.5534(13) 0.020(4) 0.5162(14) 0.097(6) Uani 0.77(3) 1 d D . P B 1
C57 C 0.4419(18) -0.006(4) 0.5227(10) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H57A H 0.400304 -0.002317 0.511082 0.145 Uiso 0.77(3) 1 calc R U P B 1
H57B H 0.440129 0.030785 0.544071 0.145 Uiso 0.77(3) 1 calc R U P B 1
H57C H 0.451677 -0.074298 0.527871 0.145 Uiso 0.77(3) 1 calc R U P B 1
C58 C 0.4923(17) 0.034(4) 0.5005(12) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H58A H 0.491311 0.000998 0.477997 0.116 Uiso 0.77(3) 1 calc R U P B 1
H58B H 0.484619 0.103853 0.496813 0.116 Uiso 0.77(3) 1 calc R U P B 1
C59 C 0.5959(16) 0.064(4) 0.4934(11) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H59A H 0.593827 0.135620 0.496398 0.116 Uiso 0.77(3) 1 calc R U P B 1
H59B H 0.582809 0.049362 0.469613 0.116 Uiso 0.77(3) 1 calc R U P B 1
C60 C 0.6609(17) 0.032(4) 0.4988(11) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H60A H 0.682489 0.024203 0.476748 0.145 Uiso 0.77(3) 1 calc R U P B 1
H60B H 0.660283 -0.030486 0.510838 0.145 Uiso 0.77(3) 1 calc R U P B 1
H60C H 0.684017 0.079726 0.512660 0.145 Uiso 0.77(3) 1 calc R U P B 1
O3 O 0.485(4) 0.018(8) 0.516(3) 0.097(6) Uani 0.23(3) 1 d D . P B 2
C61 C 0.443(6) -0.039(11) 0.558(3) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H61A H 0.403296 -0.075150 0.561598 0.145 Uiso 0.23(3) 1 d R U P B 2
H61B H 0.434976 0.030540 0.561958 0.145 Uiso 0.23(3) 1 d R U P B 2
H61C H 0.476116 -0.061530 0.573788 0.145 Uiso 0.23(3) 1 d R U P B 2
C62 C 0.478(6) -0.077(8) 0.529(3) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H62A H 0.519794 -0.107642 0.534653 0.116 Uiso 0.23(3) 1 calc R U P B 2
H62B H 0.452516 -0.120000 0.513719 0.116 Uiso 0.23(3) 1 calc R U P B 2
C63 C 0.552(5) 0.04(2) 0.513(8) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H63A H 0.561461 -0.005124 0.493882 0.116 Uiso 0.23(3) 1 calc R U P B 2
H63B H 0.565520 0.001474 0.533525 0.116 Uiso 0.23(3) 1 calc R U P B 2
C64 C 0.609(6) 0.100(12) 0.510(4) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H64A H 0.632701 0.098362 0.531951 0.145 Uiso 0.23(3) 1 d R U P B 2
H64B H 0.596171 0.166322 0.505091 0.145 Uiso 0.23(3) 1 d R U P B 2
H64C H 0.636711 0.075092 0.491931 0.145 Uiso 0.23(3) 1 d R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
O1A W1A W2A 130.0(3) . . ?
O1A W1A N1A 84.1(5) . . ?
O1A W1A C3A 123.0(5) . . ?
N1A W1A W2A 46.2(3) . . ?
N2A W1A W2A 52.3(4) . . ?
N2A W1A O1A 127.3(5) . . ?
N2A W1A N1A 81.2(5) . . ?
N2A W1A C3A 97.5(6) . . ?
N3A W1A W2A 129.2(4) . . ?
N3A W1A O1A 99.9(5) . . ?
N3A W1A N1A 163.9(6) . . ?
N3A W1A N2A 107.8(6) . . ?
N3A W1A C3A 96.6(6) . . ?
C3A W1A W2A 51.7(4) . . ?
C3A W1A N1A 68.6(5) . . ?
N1A W2A W1A 51.6(3) . . ?
N1A W2A N2A 75.3(5) . . ?
N1A W2A N5A 78.5(5) . . ?
N1A W2A C3A 68.2(5) . . ?
N1A W2A C14A 147.9(6) . . ?
N1A W2A C15A 145.9(5) . . ?
N2A W2A W1A 38.5(3) . . ?
N4A W2A W1A 147.8(4) . . ?
N4A W2A N1A 108.8(5) . . ?
N4A W2A N2A 173.7(5) . . ?
N4A W2A N5A 93.1(6) . . ?
N4A W2A C3A 106.5(6) . . ?
N4A W2A C14A 100.9(6) . . ?
N4A W2A C15A 94.9(6) . . ?
N5A W2A W1A 105.1(3) . . ?
N5A W2A N2A 82.8(5) . . ?
N5A W2A C3A 145.2(5) . . ?
C3A W2A W1A 45.5(4) . . ?
C3A W2A N2A 79.4(5) . . ?
C14A W2A W1A 105.9(4) . . ?
C14A W2A N2A 74.2(6) . . ?
C14A W2A N5A 88.1(6) . . ?
C14A W2A C3A 115.0(6) . . ?
C15A W2A W1A 95.6(4) . . ?
C15A W2A N2A 83.6(5) . . ?
C15A W2A N5A 125.4(6) . . ?
C15A W2A C3A 82.0(6) . . ?
C15A W2A C14A 37.4(6) . . ?
C53A O1A W1A 153.0(12) . . ?
W1A N1A H1A 118.1 . . ?
W2A N1A W1A 82.2(4) . . ?
W2A N1A H1A 118.1 . . ?
C1A N1A W1A 98.4(8) . . ?
C1A N1A W2A 114.7(10) . . ?
C1A N1A H1A 118.1 . . ?
W1A N2A W2A 89.2(5) . . ?
C12A N2A W1A 143.7(10) . . ?
C12A N2A W2A 114.9(10) . . ?
C24A N3A W1A 172.5(12) . . ?
C36A N4A W2A 175.2(12) . . ?
C48A N5A W2A 126.4(11) . . ?
C52A N5A W2A 112.9(11) . . ?
C52A N5A C48A 120.2(14) . . ?
C2A C1A N1A 109.4(14) . . ?
C8A C1A N1A 128.7(15) . . ?
C8A C1A C2A 121.8(15) . . ?
C1A C2A C3A 113.5(13) . . ?
C5A C2A C1A 119.6(16) . . ?
C5A C2A C3A 126.8(16) . . ?
W1A C3A W2A 82.8(5) . . ?
C2A C3A W1A 98.0(10) . . ?
C2A C3A W2A 107.5(10) . . ?
C2A C3A C4A 114.9(13) . . ?
C4A C3A W1A 122.4(11) . . ?
C4A C3A W2A 124.7(10) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5A 120.4 . . ?
C2A C5A C6A 119.3(17) . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.4(16) . . ?
C7A C6A H6A 119.8 . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A C6A 121.2(17) . . ?
C8A C7A H7A 119.4 . . ?
C1A C8A C7A 117.4(17) . . ?
C1A C8A C9A 122.2(16) . . ?
C7A C8A C9A 120.3(16) . . ?
C8A C9A H9A 108.4 . . ?
C8A C9A C10A 114.8(15) . . ?
C8A C9A C11A 108.7(15) . . ?
C10A C9A H9A 108.4 . . ?
C10A C9A C11A 107.9(15) . . ?
C11A C9A H9A 108.4 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A C20A 122.2(15) . . ?
C13A C12A N2A 117.5(14) . . ?
C13A C12A C20A 120.1(15) . . ?
C12A C13A C14A 117.5(14) . . ?
C12A C13A C17A 119.5(15) . . ?
C17A C13A C14A 122.9(15) . . ?
C13A C14A W2A 114.8(11) . . ?
C13A C14A C16A 113.7(14) . . ?
C15A C14A W2A 68.7(9) . . ?
C15A C14A C13A 115.6(14) . . ?
C15A C14A C16A 117.6(15) . . ?
C16A C14A W2A 119.3(11) . . ?
W2A C15A H15A 116.1 . . ?
W2A C15A H15B 116.1 . . ?
C14A C15A W2A 73.9(10) . . ?
C14A C15A H15A 116.1 . . ?
C14A C15A H15B 116.1 . . ?
H15A C15A H15B 113.1 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C17A H17A 120.0 . . ?
C18A C17A C13A 119.9(16) . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0(16) . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A C18A 121.9(16) . . ?
C20A C19A H19A 119.1 . . ?
C12A C20A C21A 120.5(15) . . ?
C19A C20A C12A 118.1(17) . . ?
C19A C20A C21A 121.2(15) . . ?
C20A C21A H21A 108.2 . . ?
C20A C21A C23A 107.6(14) . . ?
C22A C21A C20A 113.8(15) . . ?
C22A C21A H21A 108.2 . . ?
C22A C21A C23A 110.6(14) . . ?
C23A C21A H21A 108.2 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N3A C24A C25A 121.1(14) . . ?
C32A C24A N3A 118.3(14) . . ?
C32A C24A C25A 120.6(14) . . ?
C24A C25A C26A 120.4(14) . . ?
C29A C25A C24A 119.5(16) . . ?
C29A C25A C26A 120.1(15) . . ?
C25A C26A H26A 108.0 . . ?
C25A C26A C28A 108.3(14) . . ?
C27A C26A C25A 113.6(14) . . ?
C27A C26A H26A 108.0 . . ?
C27A C26A C28A 110.9(16) . . ?
C28A C26A H26A 108.0 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25A C29A H29A 120.1 . . ?
C30A C29A C25A 119.8(17) . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A H30A 118.6 . . ?
C29A C30A C31A 122.8(17) . . ?
C31A C30A H30A 118.6 . . ?
C30A C31A H31A 121.4 . . ?
C30A C31A C32A 117.3(16) . . ?
C32A C31A H31A 121.4 . . ?
C24A C32A C31A 120.0(16) . . ?
C24A C32A C33A 126.6(14) . . ?
C31A C32A C33A 113.3(14) . . ?
C32A C33A H33A 106.7 . . ?
C34A C33A C32A 110.6(15) . . ?
C34A C33A H33A 106.7 . . ?
C35A C33A C32A 114.0(16) . . ?
C35A C33A H33A 106.7 . . ?
C35A C33A C34A 111.8(14) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N4A C36A C37A 118.0(14) . . ?
N4A C36A C44A 120.3(14) . . ?
C44A C36A C37A 121.7(14) . . ?
C36A C37A C38A 122.9(14) . . ?
C41A C37A C36A 117.1(15) . . ?
C41A C37A C38A 119.9(14) . . ?
C37A C38A H38A 108.2 . . ?
C37A C38A C39A 112.2(14) . . ?
C37A C38A C40A 109.9(13) . . ?
C39A C38A H38A 108.2 . . ?
C39A C38A C40A 110.1(14) . . ?
C40A C38A H38A 108.2 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37A C41A H41A 119.2 . . ?
C42A C41A C37A 121.6(16) . . ?
C42A C41A H41A 119.2 . . ?
C41A C42A H42A 119.8 . . ?
C41A C42A C43A 120.4(16) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 119.2 . . ?
C42A C43A C44A 121.6(15) . . ?
C44A C43A H43A 119.2 . . ?
C36A C44A C43A 117.5(14) . . ?
C36A C44A C45A 124.9(14) . . ?
C43A C44A C45A 117.6(14) . . ?
C44A C45A H45A 108.5 . . ?
C44A C45A C46A 112.4(14) . . ?
C44A C45A C47A 110.4(14) . . ?
C46A C45A H45A 108.5 . . ?
C46A C45A C47A 108.6(14) . . ?
C47A C45A H45A 108.5 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N5A C48A H48A 119.5 . . ?
N5A C48A C49A 121.0(16) . . ?
C49A C48A H48A 119.5 . . ?
C48A C49A H49A 120.2 . . ?
C50A C49A C48A 119.6(16) . . ?
C50A C49A H49A 120.2 . . ?
C49A C50A H50A 119.8 . . ?
C49A C50A C51A 120.4(16) . . ?
C51A C50A H50A 119.8 . . ?
C50A C51A H51A 119.9 . . ?
C50A C51A C52A 120.1(16) . . ?
C52A C51A H51A 119.9 . . ?
N5A C52A C51A 118.6(15) . . ?
N5A C52A H52A 120.7 . . ?
C51A C52A H52A 120.7 . . ?
O1A C53A C54A 109.4(17) . . ?
O1A C53A C55A 106.6(17) . . ?
O1A C53A C56A 114.6(17) . . ?
O1A C53A C54B 109.7(17) . . ?
O1A C53A C55B 103.5(17) . . ?
O1A C53A C56B 114.3(17) . . ?
C54A C53A C55A 101.6(18) . . ?
C54A C53A C56A 111.6(19) . . ?
C56A C53A C55A 112.1(19) . . ?
C54B C53A C55B 116.3(19) . . ?
C56B C53A C54B 108(2) . . ?
C56B C53A C55B 105(2) . . ?
F1A C54A C53A 109(2) . . ?
F1A C54A F2A 107(2) . . ?
F2A C54A C53A 110(2) . . ?
F3A C54A C53A 112(2) . . ?
F3A C54A F1A 109(2) . . ?
F3A C54A F2A 110(2) . . ?
F4A C55A C53A 108(2) . . ?
F5A C55A C53A 108(2) . . ?
F5A C55A F4A 110(2) . . ?
F5A C55A F6A 112(3) . . ?
F6A C55A C53A 108(2) . . ?
F6A C55A F4A 110(2) . . ?
F7A C56A C53A 112(2) . . ?
F7A C56A F9A 109(2) . . ?
F8A C56A C53A 109(2) . . ?
F8A C56A F7A 105(2) . . ?
F8A C56A F9A 111(3) . . ?
F9A C56A C53A 110(2) . . ?
F1B C54B C53A 112(2) . . ?
F2B C54B C53A 115(2) . . ?
F2B C54B F1B 102(2) . . ?
F3B C54B C53A 115(2) . . ?
F3B C54B F1B 107(2) . . ?
F3B C54B F2B 105(2) . . ?
F4B C55B C53A 109(2) . . ?
F5B C55B C53A 111(2) . . ?
F5B C55B F4B 111(3) . . ?
F5B C55B F6B 111(3) . . ?
F6B C55B C53A 111(2) . . ?
F6B C55B F4B 104(3) . . ?
F7B C56B C53A 108(2) . . ?
F7B C56B F9B 107(2) . . ?
F8B C56B C53A 110(2) . . ?
F8B C56B F7B 107(3) . . ?
F8B C56B F9B 112(3) . . ?
F9B C56B C53A 112(2) . . ?
O1 W1 W2 127.9(4) . . ?
O1 W1 N1 81.6(5) . . ?
O1 W1 C3 125.3(6) . . ?
N1 W1 W2 47.4(4) . . ?
N2 W1 W2 52.7(4) . . ?
N2 W1 O1 123.4(6) . . ?
N2 W1 N1 83.7(5) . . ?
N2 W1 C3 97.1(6) . . ?
N3 W1 W2 129.8(4) . . ?
N3 W1 O1 101.9(6) . . ?
N3 W1 N1 162.2(5) . . ?
N3 W1 N2 107.9(6) . . ?
N3 W1 C3 97.8(6) . . ?
C3 W1 W2 50.8(5) . . ?
C3 W1 N1 66.8(6) . . ?
N1 W2 W1 50.3(4) . . ?
N1 W2 N2 75.9(5) . . ?
N1 W2 N5 80.1(5) . . ?
N1 W2 C3 65.9(6) . . ?
N1 W2 C14 148.7(6) . . ?
N2 W2 W1 39.3(3) . . ?
N4 W2 W1 148.2(4) . . ?
N4 W2 N1 108.8(6) . . ?
N4 W2 N2 172.5(5) . . ?
N4 W2 N5 92.6(5) . . ?
N4 W2 C3 106.4(6) . . ?
N4 W2 C14 100.3(6) . . ?
N4 W2 C15 95.8(6) . . ?
N5 W2 W1 104.6(4) . . ?
N5 W2 N2 82.3(5) . . ?
C3 W2 W1 46.1(4) . . ?
C3 W2 N2 80.7(6) . . ?
C3 W2 N5 144.7(6) . . ?
C14 W2 W1 106.9(4) . . ?
C14 W2 N2 74.0(5) . . ?
C14 W2 N5 87.5(5) . . ?
C14 W2 C3 116.9(6) . . ?
C15 W2 W1 94.8(4) . . ?
C15 W2 N1 143.1(6) . . ?
C15 W2 N2 82.9(6) . . ?
C15 W2 N5 126.9(6) . . ?
C15 W2 C3 81.3(6) . . ?
C15 W2 C14 39.4(6) . . ?
C24 O1 W1 159.9(12) . . ?
W1 N1 H1 116.9 . . ?
W2 N1 W1 82.3(5) . . ?
W2 N1 H1 116.9 . . ?
C1 N1 W1 101.4(10) . . ?
C1 N1 W2 116.1(11) . . ?
C1 N1 H1 116.9 . . ?
W1 N2 W2 88.1(5) . . ?
C12 N2 W1 143.9(11) . . ?
C12 N2 W2 116.6(10) . . ?
C28 N3 W1 170.9(11) . . ?
C40 N4 W2 176.3(12) . . ?
C52 N5 W2 116.3(11) . . ?
C56 N5 W2 126.2(12) . . ?
C56 N5 C52 117.4(15) . . ?
N1 C1 C2 109.0(15) . . ?
N1 C1 C8 128.4(16) . . ?
C8 C1 C2 122.5(16) . . ?
C1 C2 C3 113.1(14) . . ?
C5 C2 C1 119.8(16) . . ?
C5 C2 C3 127.1(16) . . ?
W1 C3 W2 83.2(6) . . ?
C2 C3 W1 97.0(11) . . ?
C2 C3 W2 109.3(11) . . ?
C2 C3 C4 114.2(14) . . ?
C4 C3 W1 120.3(12) . . ?
C4 C3 W2 126.0(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5 120.3 . . ?
C2 C5 C6 119.4(16) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(16) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.7(16) . . ?
C8 C7 H7 118.7 . . ?
C1 C8 C7 116.1(16) . . ?
C1 C8 C9 121.0(15) . . ?
C7 C8 C9 122.8(15) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 112.8(14) . . ?
C10 C9 H9 107.8 . . ?
C11 C9 C8 110.3(14) . . ?
C11 C9 H9 107.8 . . ?
C11 C9 C10 110.2(14) . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
C9 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
N2 C12 C13 115.5(14) . . ?
N2 C12 C20 123.1(15) . . ?
C20 C12 C13 121.3(15) . . ?
C12 C13 C14 118.5(13) . . ?
C17 C13 C12 117.4(14) . . ?
C17 C13 C14 124.1(15) . . ?
C13 C14 W2 114.7(10) . . ?
C15 C14 W2 67.5(8) . . ?
C15 C14 C13 112.0(13) . . ?
C15 C14 C16 117.9(14) . . ?
C16 C14 W2 119.6(11) . . ?
C16 C14 C13 116.1(14) . . ?
W2 C15 H15C 116.2 . . ?
W2 C15 H15D 116.2 . . ?
C14 C15 W2 73.0(8) . . ?
C14 C15 H15C 116.2 . . ?
C14 C15 H15D 116.2 . . ?
H15C C15 H15D 113.2 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C13 C17 H17 119.1 . . ?
C13 C17 C18 121.7(16) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(15) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(15) . . ?
C20 C19 H19 119.8 . . ?
C12 C20 C21 120.7(14) . . ?
C19 C20 C12 118.8(16) . . ?
C19 C20 C21 119.9(14) . . ?
C20 C21 H21 107.6 . . ?
C20 C21 C22 108.8(14) . . ?
C22 C21 H21 107.6 . . ?
C23 C21 C20 114.3(16) . . ?
C23 C21 H21 107.6 . . ?
C23 C21 C22 110.6(15) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
O1 C24 C25 110.5(15) . . ?
O1 C24 C26 108.6(15) . . ?
O1 C24 C27 109.7(15) . . ?
C26 C24 C25 109.5(14) . . ?
C26 C24 C27 109.0(15) . . ?
C27 C24 C25 109.5(16) . . ?
F2 C25 F3 107.3(16) . . ?
F2 C25 C24 110.8(15) . . ?
F3 C25 C24 110.7(15) . . ?
F4 C25 F2 108.3(15) . . ?
F4 C25 F3 105.8(15) . . ?
F4 C25 C24 113.6(16) . . ?
F5 C26 F6 105.8(15) . . ?
F5 C26 F7 109.5(15) . . ?
F5 C26 C24 113.5(14) . . ?
F6 C26 C24 110.4(14) . . ?
F7 C26 F6 103.2(14) . . ?
F7 C26 C24 113.7(16) . . ?
F8 C27 F9 108.6(18) . . ?
F8 C27 F10 108.7(17) . . ?
F8 C27 C24 110.7(19) . . ?
F9 C27 F10 107.9(19) . . ?
F9 C27 C24 110.0(16) . . ?
F10 C27 C24 110.9(17) . . ?
N3 C28 C29 119.0(13) . . ?
N3 C28 C36 120.9(13) . . ?
C29 C28 C36 120.1(14) . . ?
C28 C29 C30 122.5(14) . . ?
C28 C29 C33 118.0(14) . . ?
C33 C29 C30 119.4(14) . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C31 111.3(13) . . ?
C29 C30 C32 113.0(13) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 109.4(14) . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C30 C31 H31D 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31B C31 H31D 109.5 . . ?
H31C C31 H31D 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.2 . . ?
C34 C33 C29 121.6(15) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 121.3 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34 121.3 . . ?
C34 C35 H35 116.9 . . ?
C36 C35 C34 126.1(16) . . ?
C36 C35 H35 116.9 . . ?
C28 C36 C37 122.5(15) . . ?
C35 C36 C28 116.7(15) . . ?
C35 C36 C37 120.8(15) . . ?
C36 C37 H37 109.3 . . ?
C36 C37 C38 111.6(15) . . ?
C36 C37 C39 108.4(15) . . ?
C38 C37 H37 109.3 . . ?
C38 C37 C39 109.0(15) . . ?
C39 C37 H37 109.3 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38B C38 H38D 109.5 . . ?
H38C C38 H38D 109.5 . . ?
C37 C39 H39D 109.5 . . ?
C37 C39 H39E 109.5 . . ?
C37 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
N4 C40 C41 122.1(14) . . ?
N4 C40 C48 120.1(14) . . ?
C48 C40 C41 117.7(14) . . ?
C40 C41 C42 121.7(14) . . ?
C45 C41 C40 120.4(15) . . ?
C45 C41 C42 118.0(14) . . ?
C41 C42 H42 108.9 . . ?
C43 C42 C41 110.6(14) . . ?
C43 C42 H42 108.9 . . ?
C43 C42 C44 110.5(14) . . ?
C44 C42 C41 108.9(13) . . ?
C44 C42 H42 108.9 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43B C43 H43D 109.5 . . ?
H43C C43 H43D 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 119.4 . . ?
C41 C45 C46 121.2(15) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(15) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.3(16) . . ?
C48 C47 H47 119.3 . . ?
C40 C48 C49 122.2(14) . . ?
C47 C48 C40 120.1(15) . . ?
C47 C48 C49 117.6(14) . . ?
C48 C49 H49 107.6 . . ?
C50 C49 C48 110.7(14) . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 111.1(14) . . ?
C51 C49 C48 112.1(14) . . ?
C51 C49 H49 107.6 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49 C50 H50D 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50B C50 H50D 109.5 . . ?
H50C C50 H50D 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C49 C51 H51D 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H51B C51 H51D 109.5 . . ?
H51C C51 H51D 109.5 . . ?
N5 C52 H52 118.0 . . ?
N5 C52 C53 124.0(16) . . ?
C53 C52 H52 118.0 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(16) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C55 118.0(15) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 H55 121.5 . . ?
C56 C55 C54 117.1(15) . . ?
C56 C55 H55 121.5 . . ?
N5 C56 C55 123.8(16) . . ?
N5 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
C59 O2 C58 103(3) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O2 C58 C57 109(4) . . ?
O2 C58 H58A 109.8 . . ?
O2 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O2 C59 H59A 109.4 . . ?
O2 C59 H59B 109.4 . . ?
O2 C59 C60 111(3) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 O3 C63 108(10) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.4 . . ?
H61B C61 H61C 109.4 . . ?
C62 C61 H61A 110.7 . . ?
C62 C61 H61B 124.3 . . ?
C62 C61 H61C 91.5 . . ?
O3 C62 C61 90(8) . . ?
O3 C62 H62A 113.7 . . ?
O3 C62 H62B 113.7 . . ?
C61 C62 H62A 113.7 . . ?
C61 C62 H62B 113.7 . . ?
H62A C62 H62B 110.9 . . ?
O3 C63 H63A 97.2 . . ?
O3 C63 H63B 97.2 . . ?
O3 C63 C64 156(10) . . ?
H63A C63 H63B 103.6 . . ?
C64 C63 H63A 97.2 . . ?
C64 C63 H63B 97.2 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.3 . . ?
C63 C64 H64C 109.8 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1A W2A 2.9355(9) . ?
W1A O1A 1.970(11) . ?
W1A N1A 2.323(12) . ?
W1A N2A 1.828(13) . ?
W1A N3A 1.756(13) . ?
W1A C3A 2.110(15) . ?
W2A N1A 2.139(13) . ?
W2A N2A 2.322(13) . ?
W2A N4A 1.769(13) . ?
W2A N5A 2.281(14) . ?
W2A C3A 2.321(15) . ?
W2A C14A 2.219(16) . ?
W2A C15A 2.152(16) . ?
O1A C53A 1.36(2) . ?
N1A H1A 1.0000 . ?
N1A C1A 1.45(2) . ?
N2A C12A 1.41(2) . ?
N3A C24A 1.402(19) . ?
N4A C36A 1.41(2) . ?
N5A C48A 1.37(2) . ?
N5A C52A 1.36(2) . ?
C1A C2A 1.42(2) . ?
C1A C8A 1.38(2) . ?
C2A C3A 1.50(2) . ?
C2A C5A 1.37(2) . ?
C3A C4A 1.51(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.40(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.40(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.39(2) . ?
C8A C9A 1.51(2) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.53(3) . ?
C9A C11A 1.55(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.39(2) . ?
C12A C20A 1.43(2) . ?
C13A C14A 1.50(2) . ?
C13A C17A 1.41(2) . ?
C14A C15A 1.40(2) . ?
C14A C16A 1.54(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.38(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.39(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.37(2) . ?
C20A C21A 1.53(3) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.52(2) . ?
C21A C23A 1.53(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C25A 1.41(2) . ?
C24A C32A 1.38(2) . ?
C25A C26A 1.53(2) . ?
C25A C29A 1.40(2) . ?
C26A H26A 1.0000 . ?
C26A C27A 1.52(2) . ?
C26A C28A 1.54(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.38(3) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.39(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.45(2) . ?
C32A C33A 1.53(2) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.53(2) . ?
C33A C35A 1.50(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.42(2) . ?
C36A C44A 1.41(2) . ?
C37A C38A 1.49(2) . ?
C37A C41A 1.42(2) . ?
C38A H38A 1.0000 . ?
C38A C39A 1.54(2) . ?
C38A C40A 1.56(2) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.37(2) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.38(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.41(2) . ?
C44A C45A 1.51(2) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.54(2) . ?
C45A C47A 1.55(2) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.38(2) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.35(2) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.37(2) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.41(2) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.55(3) . ?
C53A C55A 1.62(3) . ?
C53A C56A 1.55(3) . ?
C53A C54B 1.57(3) . ?
C53A C55B 1.62(3) . ?
C53A C56B 1.55(3) . ?
F1A C54A 1.34(3) . ?
F2A C54A 1.34(3) . ?
F3A C54A 1.33(3) . ?
F4A C55A 1.34(3) . ?
F5A C55A 1.29(3) . ?
F6A C55A 1.31(3) . ?
F7A C56A 1.33(3) . ?
F8A C56A 1.31(3) . ?
F9A C56A 1.34(3) . ?
F1B C54B 1.35(3) . ?
F2B C54B 1.35(3) . ?
F3B C54B 1.34(3) . ?
F4B C55B 1.34(3) . ?
F5B C55B 1.30(3) . ?
F6B C55B 1.31(3) . ?
F7B C56B 1.33(3) . ?
F8B C56B 1.31(3) . ?
F9B C56B 1.34(3) . ?
W1 W2 2.9389(9) . ?
W1 O1 1.979(12) . ?
W1 N1 2.283(14) . ?
W1 N2 1.862(14) . ?
W1 N3 1.770(13) . ?
W1 C3 2.132(18) . ?
W2 N1 2.184(14) . ?
W2 N2 2.338(13) . ?
W2 N4 1.784(13) . ?
W2 N5 2.292(14) . ?
W2 C3 2.292(18) . ?
W2 C14 2.229(16) . ?
W2 C15 2.154(14) . ?
F2 C25 1.34(2) . ?
F3 C25 1.35(2) . ?
F4 C25 1.33(2) . ?
F5 C26 1.31(2) . ?
F6 C26 1.36(2) . ?
F7 C26 1.35(2) . ?
F8 C27 1.31(3) . ?
F9 C27 1.33(2) . ?
F10 C27 1.36(3) . ?
O1 C24 1.34(2) . ?
N1 H1 1.0000 . ?
N1 C1 1.38(2) . ?
N2 C12 1.39(2) . ?
N3 C28 1.38(2) . ?
N4 C40 1.38(2) . ?
N5 C52 1.34(2) . ?
N5 C56 1.32(2) . ?
C1 C2 1.40(2) . ?
C1 C8 1.39(2) . ?
C2 C3 1.49(2) . ?
C2 C5 1.38(2) . ?
C3 C4 1.52(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 C9 1.53(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.54(2) . ?
C9 C11 1.51(2) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 C13 1.43(2) . ?
C12 C20 1.40(2) . ?
C13 C14 1.50(2) . ?
C13 C17 1.38(2) . ?
C14 C15 1.48(2) . ?
C14 C16 1.49(2) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C20 C21 1.53(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.54(3) . ?
C21 C23 1.53(2) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 C25 1.59(3) . ?
C24 C26 1.51(2) . ?
C24 C27 1.54(2) . ?
C28 C29 1.42(2) . ?
C28 C36 1.45(2) . ?
C29 C30 1.49(2) . ?
C29 C33 1.43(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.52(2) . ?
C30 C32 1.55(2) . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.40(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(2) . ?
C36 C37 1.51(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.51(3) . ?
C37 C39 1.54(2) . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 C41 1.42(2) . ?
C40 C48 1.41(2) . ?
C41 C42 1.55(2) . ?
C41 C45 1.38(2) . ?
C42 H42 1.0000 . ?
C42 C43 1.53(2) . ?
C42 C44 1.54(2) . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.39(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.37(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 C49 1.56(2) . ?
C49 H49 1.0000 . ?
C49 C50 1.52(2) . ?
C49 C51 1.52(2) . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.35(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.41(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.40(2) . ?
C56 H56 0.9500 . ?
O2 C58 1.43(4) . ?
O2 C59 1.40(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.47(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.44(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O3 C62 1.41(4) . ?
O3 C63 1.42(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9804 . ?
C61 C62 1.46(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.46(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9799 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A F2B 1.00 2.33 3.05(2) 128.1 . yes
C53 H53 O2 0.95 2.64 3.27(6) 125.0 4_654 yes
C64 H64B F1B 0.98 2.63 3.42(14) 137.8 . yes
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
W1A O1A C53A C54A -68(3) . . . . ?
W1A O1A C53A C55A -177(2) . . . . ?
W1A O1A C53A C56A 58(3) . . . . ?
W1A O1A C53A C54B -61(3) . . . . ?
W1A O1A C53A C55B 174(2) . . . . ?
W1A O1A C53A C56B 61(3) . . . . ?
W1A N1A C1A C2A 41.5(12) . . . . ?
W1A N1A C1A C8A -137.8(15) . . . . ?
W1A N2A C12A C13A -122.7(17) . . . . ?
W1A N2A C12A C20A 63(2) . . . . ?
W2A W1A N2A C12A 134(2) . . . . ?
W2A N1A C1A C2A -43.7(14) . . . . ?
W2A N1A C1A C8A 137.0(15) . . . . ?
W2A N2A C12A C13A 4.7(17) . . . . ?
W2A N2A C12A C20A -169.4(11) . . . . ?
W2A N5A C48A C49A 172.0(12) . . . . ?
W2A N5A C52A C51A -173.5(12) . . . . ?
O1A W1A N2A W2A 115.6(6) . . . . ?
O1A W1A N2A C12A -110.5(19) . . . . ?
O1A C53A C54A F1A 48(3) . . . . ?
O1A C53A C54A F2A -69(3) . . . . ?
O1A C53A C54A F3A 168(2) . . . . ?
O1A C53A C55A F4A -169(2) . . . . ?
O1A C53A C55A F5A -50(3) . . . . ?
O1A C53A C55A F6A 71(3) . . . . ?
O1A C53A C56A F7A 35(3) . . . . ?
O1A C53A C56A F8A -80(3) . . . . ?
O1A C53A C56A F9A 157(2) . . . . ?
O1A C53A C54B F1B 76(3) . . . . ?
O1A C53A C54B F2B -40(3) . . . . ?
O1A C53A C54B F3B -162(2) . . . . ?
O1A C53A C55B F4B 157(2) . . . . ?
O1A C53A C55B F5B -81(3) . . . . ?
O1A C53A C55B F6B 44(3) . . . . ?
O1A C53A C56B F7B 77(3) . . . . ?
O1A C53A C56B F8B -39(3) . . . . ?
O1A C53A C56B F9B -165(2) . . . . ?
N1A W1A N2A W2A 40.0(4) . . . . ?
N1A W1A N2A C12A 174(2) . . . . ?
N1A C1A C2A C3A 4.7(17) . . . . ?
N1A C1A C2A C5A -174.6(13) . . . . ?
N1A C1A C8A C7A 175.2(15) . . . . ?
N1A C1A C8A C9A -10(3) . . . . ?
N2A C12A C13A C14A 3(2) . . . . ?
N2A C12A C13A C17A 179.8(14) . . . . ?
N2A C12A C20A C19A -177.3(14) . . . . ?
N2A C12A C20A C21A 7(2) . . . . ?
N3A W1A N2A W2A -126.2(5) . . . . ?
N3A W1A N2A C12A 8(2) . . . . ?
N3A C24A C25A C26A 0(2) . . . . ?
N3A C24A C25A C29A 179.4(15) . . . . ?
N3A C24A C32A C31A 179.1(15) . . . . ?
N3A C24A C32A C33A 1(3) . . . . ?
N4A C36A C37A C38A -1(2) . . . . ?
N4A C36A C37A C41A -179.3(14) . . . . ?
N4A C36A C44A C43A 178.9(15) . . . . ?
N4A C36A C44A C45A -1(2) . . . . ?
N5A C48A C49A C50A -1(3) . . . . ?
C1A C2A C3A W1A -54.7(13) . . . . ?
C1A C2A C3A W2A 30.3(15) . . . . ?
C1A C2A C3A C4A 173.9(13) . . . . ?
C1A C2A C5A C6A -1(2) . . . . ?
C1A C8A C9A C10A 152.5(16) . . . . ?
C1A C8A C9A C11A -87(2) . . . . ?
C2A C1A C8A C7A -4(2) . . . . ?
C2A C1A C8A C9A 171.2(15) . . . . ?
C2A C5A C6A C7A -3(3) . . . . ?
C3A W1A N2A W2A -26.8(6) . . . . ?
C3A W1A N2A C12A 107.1(19) . . . . ?
C3A C2A C5A C6A 179.6(16) . . . . ?
C5A C2A C3A W1A 124.6(15) . . . . ?
C5A C2A C3A W2A -150.4(14) . . . . ?
C5A C2A C3A C4A -7(2) . . . . ?
C5A C6A C7A C8A 4(3) . . . . ?
C6A C7A C8A C1A 0(3) . . . . ?
C6A C7A C8A C9A -175.5(17) . . . . ?
C7A C8A C9A C10A -32(2) . . . . ?
C7A C8A C9A C11A 88(2) . . . . ?
C8A C1A C2A C3A -175.9(14) . . . . ?
C8A C1A C2A C5A 5(2) . . . . ?
C12A C13A C14A W2A -10.2(19) . . . . ?
C12A C13A C14A C15A 67(2) . . . . ?
C12A C13A C14A C16A -152.6(14) . . . . ?
C12A C13A C17A C18A 0(2) . . . . ?
C12A C20A C21A C22A -145.2(15) . . . . ?
C12A C20A C21A C23A 91.8(17) . . . . ?
C13A C12A C20A C19A 9(2) . . . . ?
C13A C12A C20A C21A -166.5(15) . . . . ?
C13A C14A C15A W2A -108.2(14) . . . . ?
C13A C17A C18A C19A 3(2) . . . . ?
C14A C13A C17A C18A 176.3(15) . . . . ?
C16A C14A C15A W2A 112.9(14) . . . . ?
C17A C13A C14A W2A 173.5(12) . . . . ?
C17A C13A C14A C15A -109.3(18) . . . . ?
C17A C13A C14A C16A 31(2) . . . . ?
C17A C18A C19A C20A 0(3) . . . . ?
C18A C19A C20A C12A -6(3) . . . . ?
C18A C19A C20A C21A 169.5(15) . . . . ?
C19A C20A C21A C22A 40(2) . . . . ?
C19A C20A C21A C23A -83.3(19) . . . . ?
C20A C12A C13A C14A 177.6(14) . . . . ?
C20A C12A C13A C17A -6(2) . . . . ?
C24A C25A C26A C27A -142.5(16) . . . . ?
C24A C25A C26A C28A 93.9(18) . . . . ?
C24A C25A C29A C30A 0(3) . . . . ?
C24A C32A C33A C34A -111.5(18) . . . . ?
C24A C32A C33A C35A 121.5(18) . . . . ?
C25A C24A C32A C31A -2(2) . . . . ?
C25A C24A C32A C33A -179.9(16) . . . . ?
C25A C29A C30A C31A 1(3) . . . . ?
C26A C25A C29A C30A 179.3(16) . . . . ?
C29A C25A C26A C27A 38(2) . . . . ?
C29A C25A C26A C28A -85.7(19) . . . . ?
C29A C30A C31A C32A -3(3) . . . . ?
C30A C31A C32A C24A 3(2) . . . . ?
C30A C31A C32A C33A -179.0(15) . . . . ?
C31A C32A C33A C34A 70.7(19) . . . . ?
C31A C32A C33A C35A -56(2) . . . . ?
C32A C24A C25A C26A -178.8(15) . . . . ?
C32A C24A C25A C29A 1(2) . . . . ?
C36A C37A C38A C39A 123.0(17) . . . . ?
C36A C37A C38A C40A -114.1(17) . . . . ?
C36A C37A C41A C42A 0(2) . . . . ?
C36A C44A C45A C46A 115.0(18) . . . . ?
C36A C44A C45A C47A -123.6(17) . . . . ?
C37A C36A C44A C43A 1(2) . . . . ?
C37A C36A C44A C45A -178.7(15) . . . . ?
C37A C41A C42A C43A 1(3) . . . . ?
C38A C37A C41A C42A -177.5(16) . . . . ?
C41A C37A C38A C39A -59(2) . . . . ?
C41A C37A C38A C40A 63.7(19) . . . . ?
C41A C42A C43A C44A -1(3) . . . . ?
C42A C43A C44A C36A 0(2) . . . . ?
C42A C43A C44A C45A -179.9(16) . . . . ?
C43A C44A C45A C46A -65(2) . . . . ?
C43A C44A C45A C47A 56.5(19) . . . . ?
C44A C36A C37A C38A 176.4(15) . . . . ?
C44A C36A C37A C41A -2(2) . . . . ?
C48A N5A C52A C51A -1(2) . . . . ?
C48A C49A C50A C51A 3(3) . . . . ?
C49A C50A C51A C52A -4(3) . . . . ?
C50A C51A C52A N5A 2(2) . . . . ?
C52A N5A C48A C49A 0(2) . . . . ?
C54A C53A C55A F4A 76(2) . . . . ?
C54A C53A C55A F5A -165(2) . . . . ?
C54A C53A C55A F6A -43(3) . . . . ?
C54A C53A C56A F7A 161(2) . . . . ?
C54A C53A C56A F8A 45(3) . . . . ?
C54A C53A C56A F9A -78(3) . . . . ?
C55A C53A C54A F1A 161(2) . . . . ?
C55A C53A C54A F2A 43(3) . . . . ?
C55A C53A C54A F3A -79(3) . . . . ?
C55A C53A C56A F7A -86(3) . . . . ?
C55A C53A C56A F8A 158(2) . . . . ?
C55A C53A C56A F9A 36(3) . . . . ?
C56A C53A C54A F1A -80(3) . . . . ?
C56A C53A C54A F2A 163(2) . . . . ?
C56A C53A C54A F3A 41(3) . . . . ?
C56A C53A C55A F4A -43(3) . . . . ?
C56A C53A C55A F5A 76(3) . . . . ?
C56A C53A C55A F6A -163(2) . . . . ?
C54B C53A C55B F4B 37(3) . . . . ?
C54B C53A C55B F5B 159(2) . . . . ?
C54B C53A C55B F6B -77(3) . . . . ?
C54B C53A C56B F7B -160(2) . . . . ?
C54B C53A C56B F8B 83(3) . . . . ?
C54B C53A C56B F9B -42(3) . . . . ?
C55B C53A C54B F1B -167(2) . . . . ?
C55B C53A C54B F2B 77(3) . . . . ?
C55B C53A C54B F3B -45(3) . . . . ?
C55B C53A C56B F7B -36(3) . . . . ?
C55B C53A C56B F8B -152(2) . . . . ?
C55B C53A C56B F9B 83(3) . . . . ?
C56B C53A C54B F1B -49(3) . . . . ?
C56B C53A C54B F2B -165(2) . . . . ?
C56B C53A C54B F3B 72(3) . . . . ?
C56B C53A C55B F4B -83(3) . . . . ?
C56B C53A C55B F5B 39(3) . . . . ?
C56B C53A C55B F6B 164(3) . . . . ?
W1 O1 C24 C25 -34(4) . . . . ?
W1 O1 C24 C26 -154(3) . . . . ?
W1 O1 C24 C27 87(4) . . . . ?
W1 N1 C1 C2 -41.7(15) . . . . ?
W1 N1 C1 C8 134.1(17) . . . . ?
W1 N2 C12 C13 123.3(17) . . . . ?
W1 N2 C12 C20 -59(3) . . . . ?
W2 W1 N2 C12 -136(2) . . . . ?
W2 N1 C1 C2 45.2(17) . . . . ?
W2 N1 C1 C8 -139.0(16) . . . . ?
W2 N2 C12 C13 -5.3(17) . . . . ?
W2 N2 C12 C20 172.1(11) . . . . ?
W2 N5 C52 C53 170.2(14) . . . . ?
W2 N5 C56 C55 -171.9(13) . . . . ?
O1 W1 N2 W2 -115.0(5) . . . . ?
O1 W1 N2 C12 109.4(19) . . . . ?
O1 C24 C25 F2 77.1(19) . . . . ?
O1 C24 C25 F3 -41.9(19) . . . . ?
O1 C24 C25 F4 -160.7(15) . . . . ?
O1 C24 C26 F5 -42(2) . . . . ?
O1 C24 C26 F6 76.2(18) . . . . ?
O1 C24 C26 F7 -168.4(15) . . . . ?
O1 C24 C27 F8 75(2) . . . . ?
O1 C24 C27 F9 -45(2) . . . . ?
O1 C24 C27 F10 -164.0(17) . . . . ?
N1 W1 N2 W2 -39.4(5) . . . . ?
N1 W1 N2 C12 -175(2) . . . . ?
N1 C1 C2 C3 -7(2) . . . . ?
N1 C1 C2 C5 171.4(15) . . . . ?
N1 C1 C8 C7 -171.3(17) . . . . ?
N1 C1 C8 C9 12(3) . . . . ?
N2 C12 C13 C14 -1(2) . . . . ?
N2 C12 C13 C17 -179.5(14) . . . . ?
N2 C12 C20 C19 178.9(14) . . . . ?
N2 C12 C20 C21 -10(2) . . . . ?
N3 W1 N2 W2 126.8(5) . . . . ?
N3 W1 N2 C12 -9(2) . . . . ?
N3 C28 C29 C30 -2(2) . . . . ?
N3 C28 C29 C33 -179.6(14) . . . . ?
N3 C28 C36 C35 -179.3(15) . . . . ?
N3 C28 C36 C37 1(2) . . . . ?
N4 C40 C41 C42 -3(2) . . . . ?
N4 C40 C41 C45 178.7(15) . . . . ?
N4 C40 C48 C47 -179.5(15) . . . . ?
N4 C40 C48 C49 6(2) . . . . ?
N5 C52 C53 C54 6(3) . . . . ?
C1 C2 C3 W1 55.6(15) . . . . ?
C1 C2 C3 W2 -29.6(18) . . . . ?
C1 C2 C3 C4 -176.6(15) . . . . ?
C1 C2 C5 C6 3(3) . . . . ?
C1 C8 C9 C10 -149.2(16) . . . . ?
C1 C8 C9 C11 87(2) . . . . ?
C2 C1 C8 C7 4(3) . . . . ?
C2 C1 C8 C9 -172.8(16) . . . . ?
C2 C5 C6 C7 -1(2) . . . . ?
C3 W1 N2 W2 26.2(6) . . . . ?
C3 W1 N2 C12 -109(2) . . . . ?
C3 C2 C5 C6 -178.9(16) . . . . ?
C5 C2 C3 W1 -122.4(17) . . . . ?
C5 C2 C3 W2 152.4(15) . . . . ?
C5 C2 C3 C4 5(3) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C1 -2(3) . . . . ?
C6 C7 C8 C9 174.7(16) . . . . ?
C7 C8 C9 C10 34(2) . . . . ?
C7 C8 C9 C11 -89.5(19) . . . . ?
C8 C1 C2 C3 177.1(16) . . . . ?
C8 C1 C2 C5 -5(3) . . . . ?
C12 C13 C14 W2 6.5(17) . . . . ?
C12 C13 C14 C15 -68.0(18) . . . . ?
C12 C13 C14 C16 152.7(14) . . . . ?
C12 C13 C17 C18 1(2) . . . . ?
C12 C20 C21 C22 -86.7(18) . . . . ?
C12 C20 C21 C23 149.1(15) . . . . ?
C13 C12 C20 C19 -4(2) . . . . ?
C13 C12 C20 C21 167.7(14) . . . . ?
C13 C14 C15 W2 108.7(12) . . . . ?
C13 C17 C18 C19 -5(2) . . . . ?
C14 C13 C17 C18 -177.5(14) . . . . ?
C16 C14 C15 W2 -112.7(14) . . . . ?
C17 C13 C14 W2 -174.7(12) . . . . ?
C17 C13 C14 C15 110.8(17) . . . . ?
C17 C13 C14 C16 -29(2) . . . . ?
C17 C18 C19 C20 4(2) . . . . ?
C18 C19 C20 C12 1(2) . . . . ?
C18 C19 C20 C21 -171.2(14) . . . . ?
C19 C20 C21 C22 84.8(18) . . . . ?
C19 C20 C21 C23 -39(2) . . . . ?
C20 C12 C13 C14 -178.1(14) . . . . ?
C20 C12 C13 C17 3(2) . . . . ?
C25 C24 C26 F5 -163.0(15) . . . . ?
C25 C24 C26 F6 -44.5(19) . . . . ?
C25 C24 C26 F7 70.9(19) . . . . ?
C25 C24 C27 F8 -163.3(15) . . . . ?
C25 C24 C27 F9 77(2) . . . . ?
C25 C24 C27 F10 -43(2) . . . . ?
C26 C24 C25 F2 -163.4(15) . . . . ?
C26 C24 C25 F3 77.7(18) . . . . ?
C26 C24 C25 F4 -41(2) . . . . ?
C26 C24 C27 F8 -44(2) . . . . ?
C26 C24 C27 F9 -163.6(17) . . . . ?
C26 C24 C27 F10 77(2) . . . . ?
C27 C24 C25 F2 -44(2) . . . . ?
C27 C24 C25 F3 -162.8(14) . . . . ?
C27 C24 C25 F4 78.3(19) . . . . ?
C27 C24 C26 F5 77(2) . . . . ?
C27 C24 C26 F6 -164.2(15) . . . . ?
C27 C24 C26 F7 -49(2) . . . . ?
C28 C29 C30 C31 -94.9(18) . . . . ?
C28 C29 C30 C32 141.5(15) . . . . ?
C28 C29 C33 C34 -1(2) . . . . ?
C28 C36 C37 C38 112.8(18) . . . . ?
C28 C36 C37 C39 -127.1(17) . . . . ?
C29 C28 C36 C35 1(2) . . . . ?
C29 C28 C36 C37 -178.9(15) . . . . ?
C29 C33 C34 C35 0(3) . . . . ?
C30 C29 C33 C34 -178.7(15) . . . . ?
C33 C29 C30 C31 83.1(18) . . . . ?
C33 C29 C30 C32 -41(2) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C28 -2(3) . . . . ?
C34 C35 C36 C37 178.1(17) . . . . ?
C35 C36 C37 C38 -67(2) . . . . ?
C35 C36 C37 C39 53(2) . . . . ?
C36 C28 C29 C30 178.0(14) . . . . ?
C36 C28 C29 C33 0(2) . . . . ?
C40 C41 C42 C43 124.6(17) . . . . ?
C40 C41 C42 C44 -113.8(17) . . . . ?
C40 C41 C45 C46 0(3) . . . . ?
C40 C48 C49 C50 111.8(18) . . . . ?
C40 C48 C49 C51 -123.5(17) . . . . ?
C41 C40 C48 C47 -2(2) . . . . ?
C41 C40 C48 C49 -176.6(15) . . . . ?
C41 C45 C46 C47 -1(3) . . . . ?
C42 C41 C45 C46 -178.7(15) . . . . ?
C45 C41 C42 C43 -57(2) . . . . ?
C45 C41 C42 C44 65.0(19) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C46 C47 C48 C40 1(3) . . . . ?
C46 C47 C48 C49 176.3(15) . . . . ?
C47 C48 C49 C50 -63(2) . . . . ?
C47 C48 C49 C51 62(2) . . . . ?
C48 C40 C41 C42 179.9(15) . . . . ?
C48 C40 C41 C45 1(2) . . . . ?
C52 N5 C56 C55 4(3) . . . . ?
C52 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 N5 -1(3) . . . . ?
C56 N5 C52 C53 -6(3) . . . . ?
C58 O2 C59 C60 -162(5) . . . . ?
C59 O2 C58 C57 -178(5) . . . . ?
C62 O3 C63 C64 -162(57) . . . . ?
C63 O3 C62 C61 120(18) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.758(18)
2 0.242(18)
