#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715374.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_7715374
loop_
_publ_author_name
'Chen, Zhi-Chuan'
'Liu, Rui-Xue'
'Xie, Yan-Jie'
'Hu, Qin'
'Huang, Fu-Ping'
'Liu, Yan-Cheng'
'Liang, Hong'
_publ_section_title
;
 Marbofloxacin combined with heavy rare-earth ions makes better candidates
 for veterinary drugs: crystal structure and bio-activity studies.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4204
_journal_page_last               4213
_journal_paper_doi               10.1039/d3dt03343k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C68 H73 F4 Ho N16 O16'
_chemical_formula_sum            'C68 H73 F4 Ho N16 O16'
_chemical_formula_weight         1611.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.538(3)
_cell_angle_beta                 108.087(3)
_cell_angle_gamma                112.726(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1650(4)
_cell_length_b                   17.8153(7)
_cell_length_c                   21.4406(6)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.4844
_cell_measurement_theta_min      2.9331
_cell_volume                     4921.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   19.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   37.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   57.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   -7.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   57.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   43.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108   75.0000 -132.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   16.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -13.00   18.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -99.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00  101.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   47.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   90.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  -19.00   66.00   1.0000   25.7900
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -99.0000    0.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0139886000
_diffrn_orient_matrix_UB_12      0.0027255000
_diffrn_orient_matrix_UB_13      0.0284875000
_diffrn_orient_matrix_UB_21      0.0119177000
_diffrn_orient_matrix_UB_22      -0.0334671000
_diffrn_orient_matrix_UB_23      0.0082370000
_diffrn_orient_matrix_UB_31      0.0516181000
_diffrn_orient_matrix_UB_32      0.0292692000
_diffrn_orient_matrix_UB_33      0.0202579000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40295
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         17302
_refine_ls_number_restraints     3804
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0543
_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)+(0.0830P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                12864
_reflns_number_total             17302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           20130313-lycxyjho1
_cod_database_code               7715374
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 4A
2.a Ternary CH refined with riding coordinates:
 N16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B),
 C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B),
  C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,
 H51B), C56(H56A,H56B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B),
 C68(H68A,H68B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C20(H20), C27(H27), C37(H37), C43(H43), C54(H54), C60(H60)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C66(H66A,
 H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.963298(15) 0.546849(14) 0.741573(10) 0.03852(9) Uani 1 1 d U . .
F1 F 1.1335(2) 0.9497(2) 0.95558(16) 0.0746(10) Uani 1 1 d U . .
F2 F 1.2499(3) 0.4857(2) 1.03563(16) 0.0728(9) Uani 1 1 d U . .
F3 F 0.9470(2) 0.25277(17) 0.49996(14) 0.0557(8) Uani 1 1 d U . .
F4 F 0.4466(2) 0.42813(18) 0.51751(14) 0.0574(8) Uani 1 1 d U . .
O1 O 1.1282(2) 0.55793(19) 0.77090(15) 0.0417(7) Uani 1 1 d U . .
O2 O 1.2715(3) 0.5586(2) 0.83824(18) 0.0616(10) Uani 1 1 d U . .
O3 O 1.0823(2) 0.6842(2) 0.81381(15) 0.0452(7) Uani 1 1 d U . .
O4 O 1.4521(2) 0.9366(2) 1.05255(17) 0.0549(9) Uani 1 1 d U . .
O5 O 0.8629(2) 0.5888(2) 0.78483(15) 0.0501(8) Uani 1 1 d U . .
O6 O 0.7989(3) 0.6376(3) 0.84962(19) 0.0821(13) Uani 1 1 d U . .
O7 O 0.9924(2) 0.5234(2) 0.85003(16) 0.0512(8) Uani 1 1 d U . .
O8 O 1.1914(3) 0.6979(3) 1.14465(18) 0.0707(10) Uani 1 1 d U . .
O9 O 0.9327(2) 0.63619(19) 0.67415(15) 0.0410(7) Uani 1 1 d U . .
O10 O 0.8897(2) 0.69599(18) 0.59201(15) 0.0422(8) Uani 1 1 d U . .
O11 O 0.9860(2) 0.51135(18) 0.63964(14) 0.0360(7) Uani 1 1 d U . .
O12 O 0.7447(2) 0.35008(19) 0.34327(14) 0.0401(7) Uani 1 1 d U . .
O13 O 0.9338(2) 0.4066(2) 0.73211(16) 0.0470(8) Uani 1 1 d U . .
O14 O 0.9037(4) 0.2797(3) 0.6874(2) 0.0907(15) Uani 1 1 d U . .
O15 O 0.7916(2) 0.46165(19) 0.66582(15) 0.0397(7) Uani 1 1 d U . .
O16 O 0.4823(2) 0.2020(2) 0.40983(18) 0.0526(9) Uani 1 1 d U . .
N1 N 1.3700(3) 0.7821(2) 0.96241(19) 0.0446(9) Uani 1 1 d U . .
N2 N 1.4684(3) 0.8127(3) 1.0167(2) 0.0527(11) Uani 1 1 d U . .
N3 N 1.3372(3) 1.0208(3) 1.0582(2) 0.0580(11) Uani 1 1 d U . .
N4 N 1.4125(4) 1.1611(4) 1.1672(3) 0.0883(16) Uani 1 1 d U . .
N5 N 1.0383(3) 0.6751(3) 1.0228(2) 0.0535(10) Uani 1 1 d U . .
N6 N 1.0590(3) 0.7338(3) 1.0822(2) 0.0624(11) Uani 1 1 d U . .
N7 N 1.3077(3) 0.6079(4) 1.1525(2) 0.0710(12) Uani 1 1 d U . .
N8 N 1.4745(4) 0.6471(5) 1.2773(3) 0.120(2) Uani 1 1 d U . .
N9 N 0.8050(3) 0.4875(2) 0.44701(17) 0.0334(8) Uani 1 1 d U . .
N10 N 0.7312(3) 0.4743(2) 0.38075(17) 0.0363(8) Uani 1 1 d U . .
N11 N 0.7995(3) 0.2224(2) 0.3684(2) 0.0461(9) Uani 1 1 d U . .
N12 N 0.7441(4) 0.0784(3) 0.2691(2) 0.0709(14) Uani 1 1 d U . .
N13 N 0.6632(3) 0.2444(2) 0.5202(2) 0.0433(9) Uani 1 1 d U . .
N14 N 0.6197(3) 0.1686(3) 0.4689(2) 0.0561(11) Uani 1 1 d U . .
N15 N 0.3671(3) 0.2887(3) 0.4050(2) 0.0490(10) Uani 1 1 d U . .
N16 N 0.1627(3) 0.2394(3) 0.3116(2) 0.0604(12) Uani 1 1 d U . .
H16 H 0.1388 0.2565 0.3415 0.072 Uiso 1 1 calc R . .
C1 C 1.2105(4) 0.5901(3) 0.8225(2) 0.0432(10) Uani 1 1 d U . .
C2 C 1.2381(3) 0.6724(3) 0.8672(2) 0.0405(10) Uani 1 1 d U . .
C3 C 1.3341(4) 0.7093(3) 0.9184(2) 0.0459(11) Uani 1 1 d U . .
H3 H 1.3762 0.6821 0.9225 0.055 Uiso 1 1 calc R . .
C4 C 1.4520(5) 0.7777(4) 1.0743(3) 0.0755(18) Uani 1 1 d U . .
H4A H 1.4074 0.7953 1.0883 0.113 Uiso 1 1 calc R . .
H4B H 1.5173 0.7975 1.1113 0.113 Uiso 1 1 calc R . .
H4C H 1.4209 0.7174 1.0605 0.113 Uiso 1 1 calc R . .
C5 C 1.5135(4) 0.9019(3) 1.0312(3) 0.0512(12) Uani 1 1 d U . .
H5A H 1.5216 0.9195 0.9910 0.061 Uiso 1 1 calc R . .
H5B H 1.5817 0.9244 1.0666 0.061 Uiso 1 1 calc R . .
C6 C 1.3526(3) 0.9032(3) 1.0068(2) 0.0465(11) Uani 1 1 d U . .
C7 C 1.2940(4) 0.9451(3) 1.0084(3) 0.0544(12) Uani 1 1 d U . .
C8 C 1.1941(4) 0.9101(3) 0.9568(3) 0.0507(11) Uani 1 1 d U . .
C9 C 1.1557(4) 0.8381(3) 0.9088(2) 0.0473(11) Uani 1 1 d U . .
H9 H 1.0903 0.8189 0.8753 0.057 Uiso 1 1 calc R . .
C10 C 1.2116(3) 0.7931(3) 0.9088(2) 0.0420(10) Uani 1 1 d U . .
C11 C 1.3111(3) 0.8253(3) 0.9596(2) 0.0432(10) Uani 1 1 d U . .
C12 C 1.1716(3) 0.7129(3) 0.8593(2) 0.0404(10) Uani 1 1 d U . .
C13 C 1.3658(5) 1.0136(4) 1.1283(3) 0.0735(15) Uani 1 1 d U . .
H13A H 1.3907 0.9711 1.1333 0.088 Uiso 1 1 calc R . .
H13B H 1.3062 0.9976 1.1410 0.088 Uiso 1 1 calc R . .
C14 C 1.4488(5) 1.0972(4) 1.1726(3) 0.0816(17) Uani 1 1 d U . .
H14A H 1.4708 1.0934 1.2193 0.098 Uiso 1 1 calc R . .
H14B H 1.5080 1.1126 1.1595 0.098 Uiso 1 1 calc R . .
C15 C 1.4933(6) 1.2433(5) 1.2142(4) 0.127(3) Uani 1 1 d U . .
H15A H 1.5583 1.2544 1.2103 0.191 Uiso 1 1 calc R . .
H15B H 1.4994 1.2414 1.2599 0.191 Uiso 1 1 calc R . .
H15C H 1.4742 1.2872 1.2027 0.191 Uiso 1 1 calc R . .
C16 C 1.3829(5) 1.1673(4) 1.0986(3) 0.0789(16) Uani 1 1 d U . .
H16A H 1.4433 1.1867 1.0868 0.095 Uiso 1 1 calc R . .
H16B H 1.3557 1.2085 1.0942 0.095 Uiso 1 1 calc R . .
C17 C 1.3017(4) 1.0836(4) 1.0497(3) 0.0681(14) Uani 1 1 d U . .
H17A H 1.2382 1.0671 1.0580 0.082 Uiso 1 1 calc R . .
H17B H 1.2872 1.0894 1.0036 0.082 Uiso 1 1 calc R . .
C18 C 0.8647(4) 0.6159(4) 0.8420(2) 0.0540(12) Uani 1 1 d U . .
C19 C 0.9458(4) 0.6168(4) 0.9044(2) 0.0496(11) Uani 1 1 d U . .
C20 C 0.9660(4) 0.6668(4) 0.9652(2) 0.0542(11) Uani 1 1 d U . .
H20 H 0.9268 0.6960 0.9657 0.065 Uiso 1 1 calc R . .
C21 C 1.0963(4) 0.6307(4) 1.0262(2) 0.0512(11) Uani 1 1 d U . .
C22 C 1.1282(5) 0.8174(4) 1.0845(3) 0.0850(19) Uani 1 1 d U . .
H22A H 1.1931 0.8189 1.0868 0.128 Uiso 1 1 calc R . .
H22B H 1.1390 0.8558 1.1238 0.128 Uiso 1 1 calc R . .
H22C H 1.0988 0.8333 1.0445 0.128 Uiso 1 1 calc R . .
C23 C 1.0958(5) 0.7042(5) 1.1402(3) 0.0761(15) Uani 1 1 d U . .
H23A H 1.0434 0.6495 1.1370 0.091 Uiso 1 1 calc R . .
H23B H 1.1088 0.7425 1.1809 0.091 Uiso 1 1 calc R . .
C24 C 1.1726(4) 0.6408(4) 1.0881(3) 0.0580(12) Uani 1 1 d U . .
C25 C 1.2304(4) 0.5955(4) 1.0931(3) 0.0598(12) Uani 1 1 d U . .
C26 C 1.2038(4) 0.5374(4) 1.0325(3) 0.0581(12) Uani 1 1 d U . .
C27 C 1.1338(4) 0.5296(4) 0.9716(2) 0.0511(11) Uani 1 1 d U . .
H27 H 1.1236 0.4931 0.9332 0.061 Uiso 1 1 calc R . .
C28 C 1.0776(4) 0.5755(3) 0.9665(2) 0.0472(10) Uani 1 1 d U . .
C29 C 1.0019(4) 0.5706(3) 0.9025(2) 0.0464(10) Uani 1 1 d U . .
C30 C 1.2929(4) 0.6119(5) 1.2172(3) 0.0785(15) Uani 1 1 d U . .
H30A H 1.2747 0.5573 1.2274 0.094 Uiso 1 1 calc R . .
H30B H 1.2368 0.6269 1.2139 0.094 Uiso 1 1 calc R . .
C31 C 1.3915(5) 0.6767(5) 1.2735(3) 0.106(2) Uani 1 1 d U . .
H31A H 1.3821 0.6808 1.3162 0.127 Uiso 1 1 calc R . .
H31B H 1.4110 0.7314 1.2634 0.127 Uiso 1 1 calc R . .
C32 C 1.5673(7) 0.7003(8) 1.3317(5) 0.191(4) Uani 1 1 d U . .
H32A H 1.5886 0.7570 1.3271 0.287 Uiso 1 1 calc R . .
H32B H 1.6199 0.6829 1.3316 0.287 Uiso 1 1 calc R . .
H32C H 1.5570 0.6973 1.3735 0.287 Uiso 1 1 calc R . .
C33 C 1.4874(5) 0.6459(6) 1.2110(3) 0.108(2) Uani 1 1 d U . .
H33A H 1.5117 0.7027 1.2051 0.129 Uiso 1 1 calc R . .
H33B H 1.5401 0.6273 1.2121 0.129 Uiso 1 1 calc R . .
C34 C 1.3966(4) 0.5937(5) 1.1553(3) 0.0814(15) Uani 1 1 d U . .
H34A H 1.3805 0.5357 1.1564 0.098 Uiso 1 1 calc R . .
H34B H 1.4091 0.6019 1.1142 0.098 Uiso 1 1 calc R . .
C35 C 0.9059(3) 0.6376(3) 0.6133(2) 0.0361(10) Uani 1 1 d U . .
C36 C 0.8900(3) 0.5646(3) 0.5618(2) 0.0334(9) Uani 1 1 d U . .
C37 C 0.8292(3) 0.5527(3) 0.4958(2) 0.0344(9) Uani 1 1 d U . .
H37 H 0.8037 0.5915 0.4847 0.041 Uiso 1 1 calc R . .
C38 C 0.6256(3) 0.4309(3) 0.3785(2) 0.0452(12) Uani 1 1 d U . .
H38A H 0.5773 0.4259 0.3351 0.068 Uiso 1 1 calc R . .
H38B H 0.6173 0.4624 0.4134 0.068 Uiso 1 1 calc R . .
H38C H 0.6133 0.3759 0.3857 0.068 Uiso 1 1 calc R . .
C39 C 0.7530(4) 0.4309(3) 0.3325(2) 0.0429(11) Uani 1 1 d U . .
H39A H 0.8224 0.4650 0.3351 0.051 Uiso 1 1 calc R . .
H39B H 0.7053 0.4230 0.2873 0.051 Uiso 1 1 calc R . .
C40 C 0.8102(3) 0.3582(3) 0.4076(2) 0.0371(9) Uani 1 1 d U . .
C41 C 0.8401(3) 0.2955(3) 0.4200(2) 0.0402(10) Uani 1 1 d U . .
C42 C 0.9091(3) 0.3100(3) 0.4865(2) 0.0378(9) Uani 1 1 d U . .
C43 C 0.9423(3) 0.3775(3) 0.5375(2) 0.0354(9) Uani 1 1 d U . .
H43 H 0.9881 0.3833 0.5803 0.042 Uiso 1 1 calc R . .
C44 C 0.9068(3) 0.4382(3) 0.5250(2) 0.0331(9) Uani 1 1 d U . .
C45 C 0.9304(3) 0.5074(3) 0.5798(2) 0.0327(9) Uani 1 1 d U . .
C46 C 0.8414(3) 0.4278(3) 0.4599(2) 0.0321(9) Uani 1 1 d U . .
C47 C 0.7843(4) 0.1420(3) 0.3856(3) 0.0591(13) Uani 1 1 d U . .
H47A H 0.7600 0.1381 0.4225 0.071 Uiso 1 1 calc R . .
H47B H 0.8495 0.1383 0.4003 0.071 Uiso 1 1 calc R . .
C48 C 0.7073(4) 0.0717(3) 0.3253(3) 0.0681(15) Uani 1 1 d U . .
H48A H 0.6978 0.0184 0.3366 0.082 Uiso 1 1 calc R . .
H48B H 0.6414 0.0740 0.3119 0.082 Uiso 1 1 calc R . .
C49 C 0.6719(6) 0.0078(4) 0.2090(4) 0.110(3) Uani 1 1 d U . .
H49A H 0.6060 0.0091 0.1932 0.166 Uiso 1 1 calc R . .
H49B H 0.6639 -0.0443 0.2209 0.166 Uiso 1 1 calc R . .
H49C H 0.6990 0.0130 0.1739 0.166 Uiso 1 1 calc R . .
C50 C 0.7571(4) 0.1568(3) 0.2521(3) 0.0646(14) Uani 1 1 d U . .
H50A H 0.6908 0.1586 0.2368 0.078 Uiso 1 1 calc R . .
H50B H 0.7816 0.1610 0.2153 0.078 Uiso 1 1 calc R . .
C51 C 0.8339(4) 0.2313(3) 0.3127(3) 0.0537(12) Uani 1 1 d U . .
H51A H 0.9020 0.2329 0.3258 0.064 Uiso 1 1 calc R . .
H51B H 0.8382 0.2834 0.3007 0.064 Uiso 1 1 calc R . .
C52 C 0.8838(4) 0.3399(3) 0.6863(2) 0.0461(11) Uani 1 1 d U . .
C53 C 0.7921(3) 0.3313(3) 0.6268(2) 0.0405(10) Uani 1 1 d U . .
C54 C 0.7474(4) 0.2610(3) 0.5737(2) 0.0447(10) Uani 1 1 d U . .
H54 H 0.7774 0.2241 0.5754 0.054 Uiso 1 1 calc R . .
C55 C 0.5551(5) 0.0987(3) 0.4891(4) 0.087(2) Uani 1 1 d U . .
H55A H 0.5949 0.0957 0.5326 0.131 Uiso 1 1 calc R . .
H55B H 0.5305 0.0473 0.4563 0.131 Uiso 1 1 calc R . .
H55C H 0.4974 0.1071 0.4917 0.131 Uiso 1 1 calc R . .
C56 C 0.5649(4) 0.1821(3) 0.4068(3) 0.0535(12) Uani 1 1 d U . .
H56A H 0.5363 0.1320 0.3708 0.064 Uiso 1 1 calc R . .
H56B H 0.6132 0.2277 0.3956 0.064 Uiso 1 1 calc R . .
C57 C 0.5176(3) 0.2703(3) 0.4619(2) 0.0438(10) Uani 1 1 d U . .
C58 C 0.4609(3) 0.3146(3) 0.4602(2) 0.0442(10) Uani 1 1 d U . .
C59 C 0.5043(4) 0.3867(3) 0.5148(2) 0.0459(11) Uani 1 1 d U . .
C60 C 0.5983(3) 0.4142(3) 0.5653(2) 0.0422(10) Uani 1 1 d U . .
H60 H 0.6255 0.4640 0.5979 0.051 Uiso 1 1 calc R . .
C61 C 0.6532(3) 0.3670(3) 0.5675(2) 0.0371(9) Uani 1 1 d U . .
C62 C 0.7512(3) 0.3911(3) 0.6236(2) 0.0383(9) Uani 1 1 d U . .
C63 C 0.6123(3) 0.2939(3) 0.5171(2) 0.0405(10) Uani 1 1 d U . .
C64 C 0.3348(4) 0.3509(3) 0.3823(3) 0.0546(12) Uani 1 1 d U . .
H64A H 0.3934 0.3989 0.3817 0.066 Uiso 1 1 calc R . .
H64B H 0.3086 0.3702 0.4132 0.066 Uiso 1 1 calc R . .
C65 C 0.2515(4) 0.3133(4) 0.3121(3) 0.0624(14) Uani 1 1 d U . .
H65A H 0.2291 0.3550 0.2972 0.075 Uiso 1 1 calc R . .
H65B H 0.2791 0.2970 0.2808 0.075 Uiso 1 1 calc R . .
C66 C 0.0781(5) 0.2058(4) 0.2441(3) 0.096(2) Uani 1 1 d U . .
H66A H 0.0489 0.2447 0.2356 0.144 Uiso 1 1 calc R . .
H66B H 0.0256 0.1530 0.2428 0.144 Uiso 1 1 calc R . .
H66C H 0.1047 0.1979 0.2102 0.144 Uiso 1 1 calc R . .
C67 C 0.1979(4) 0.1773(4) 0.3362(3) 0.0673(14) Uani 1 1 d U . .
H67A H 0.2229 0.1572 0.3048 0.081 Uiso 1 1 calc R . .
H67B H 0.1401 0.1297 0.3379 0.081 Uiso 1 1 calc R . .
C68 C 0.2823(4) 0.2145(3) 0.4052(3) 0.0534(12) Uani 1 1 d U . .
H68A H 0.2556 0.2290 0.4377 0.064 Uiso 1 1 calc R . .
H68B H 0.3069 0.1734 0.4187 0.064 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'
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
O1 Ho1 O3 71.71(10) . . ?
O1 Ho1 O5 141.42(10) . . ?
O1 Ho1 O7 79.93(11) . . ?
O1 Ho1 O9 113.17(11) . . ?
O1 Ho1 O11 72.41(10) . . ?
O1 Ho1 O13 78.13(11) . . ?
O1 Ho1 O15 141.87(10) . . ?
O5 Ho1 O3 76.30(11) . . ?
O5 Ho1 O7 72.33(12) . . ?
O5 Ho1 O9 78.93(12) . . ?
O5 Ho1 O11 143.24(10) . . ?
O5 Ho1 O13 116.82(12) . . ?
O5 Ho1 O15 74.95(11) . . ?
O7 Ho1 O3 77.15(12) . . ?
O7 Ho1 O11 142.21(11) . . ?
O7 Ho1 O15 112.11(11) . . ?
O9 Ho1 O3 76.74(11) . . ?
O9 Ho1 O7 144.85(11) . . ?
O9 Ho1 O11 71.57(10) . . ?
O9 Ho1 O13 140.33(10) . . ?
O9 Ho1 O15 78.42(10) . . ?
O11 Ho1 O3 116.23(11) . . ?
O13 Ho1 O3 140.34(11) . . ?
O13 Ho1 O7 72.66(12) . . ?
O13 Ho1 O11 76.79(11) . . ?
O13 Ho1 O15 72.03(11) . . ?
O15 Ho1 O3 144.95(11) . . ?
O15 Ho1 O11 78.01(10) . . ?
C1 O1 Ho1 137.1(3) . . ?
C12 O3 Ho1 132.9(3) . . ?
C6 O4 C5 112.2(3) . . ?
C18 O5 Ho1 138.1(3) . . ?
C29 O7 Ho1 127.5(3) . . ?
C24 O8 C23 109.9(4) . . ?
C35 O9 Ho1 139.3(3) . . ?
C45 O11 Ho1 127.1(3) . . ?
C40 O12 C39 111.1(3) . . ?
C52 O13 Ho1 136.6(3) . . ?
C62 O15 Ho1 131.3(3) . . ?
C57 O16 C56 111.5(3) . . ?
C3 N1 N2 119.1(4) . . ?
C3 N1 C11 121.2(4) . . ?
C11 N1 N2 119.5(4) . . ?
N1 N2 C4 108.2(4) . . ?
C5 N2 N1 107.2(4) . . ?
C5 N2 C4 114.4(4) . . ?
C7 N3 C13 115.6(5) . . ?
C7 N3 C17 122.7(4) . . ?
C17 N3 C13 111.2(4) . . ?
C14 N4 C15 111.0(5) . . ?
C16 N4 C14 108.7(5) . . ?
C16 N4 C15 111.3(7) . . ?
C20 N5 N6 118.8(5) . . ?
C20 N5 C21 121.4(4) . . ?
C21 N5 N6 119.8(4) . . ?
N5 N6 C22 110.9(4) . . ?
N5 N6 C23 108.2(5) . . ?
C23 N6 C22 113.8(5) . . ?
C25 N7 C30 121.5(5) . . ?
C25 N7 C34 123.0(5) . . ?
C34 N7 C30 113.1(4) . . ?
C32 N8 C31 110.5(8) . . ?
C32 N8 C33 111.8(6) . . ?
C33 N8 C31 107.1(6) . . ?
C37 N9 N10 118.9(4) . . ?
C37 N9 C46 121.8(4) . . ?
C46 N9 N10 119.1(3) . . ?
N9 N10 C38 110.3(3) . . ?
C39 N10 N9 108.0(3) . . ?
C39 N10 C38 114.0(4) . . ?
C41 N11 C47 119.9(4) . . ?
C41 N11 C51 116.7(4) . . ?
C51 N11 C47 112.3(4) . . ?
C48 N12 C49 111.5(5) . . ?
C50 N12 C48 109.6(5) . . ?
C50 N12 C49 110.2(5) . . ?
C54 N13 N14 118.6(4) . . ?
C54 N13 C63 121.1(4) . . ?
C63 N13 N14 119.9(4) . . ?
N13 N14 C55 109.7(5) . . ?
N13 N14 C56 107.4(4) . . ?
C56 N14 C55 113.6(4) . . ?
C58 N15 C64 119.3(4) . . ?
C58 N15 C68 114.8(4) . . ?
C64 N15 C68 112.4(4) . . ?
C65 N16 H16 107.5 . . ?
C65 N16 C66 110.8(5) . . ?
C65 N16 C67 109.2(4) . . ?
C66 N16 H16 107.5 . . ?
C67 N16 H16 107.5 . . ?
C67 N16 C66 113.9(4) . . ?
O1 C1 C2 118.6(4) . . ?
O2 C1 O1 123.8(4) . . ?
O2 C1 C2 117.6(4) . . ?
C3 C2 C1 116.1(4) . . ?
C3 C2 C12 119.7(4) . . ?
C12 C2 C1 124.3(4) . . ?
N1 C3 C2 123.4(5) . . ?
N1 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 109.0 . . ?
O4 C5 H5B 109.0 . . ?
N2 C5 O4 112.8(4) . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 C7 119.1(4) . . ?
O4 C6 C11 119.7(4) . . ?
C7 C6 C11 121.2(4) . . ?
N3 C7 C8 124.5(5) . . ?
C6 C7 N3 119.2(4) . . ?
C6 C7 C8 116.2(4) . . ?
F1 C8 C7 118.6(4) . . ?
F1 C8 C9 118.3(4) . . ?
C9 C8 C7 123.1(5) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C12 123.2(4) . . ?
C11 C10 C12 119.2(4) . . ?
N1 C11 C6 119.6(4) . . ?
N1 C11 C10 120.0(4) . . ?
C10 C11 C6 120.4(5) . . ?
O3 C12 C2 124.4(4) . . ?
O3 C12 C10 119.0(4) . . ?
C2 C12 C10 116.5(4) . . ?
N3 C13 H13A 110.1 . . ?
N3 C13 H13B 110.1 . . ?
N3 C13 C14 108.0(6) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N4 C14 C13 111.0(5) . . ?
N4 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
N4 C16 C17 112.0(6) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
N3 C17 C16 110.3(5) . . ?
N3 C17 H17A 109.6 . . ?
N3 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O5 C18 C19 118.5(4) . . ?
O6 C18 O5 123.4(4) . . ?
O6 C18 C19 118.0(5) . . ?
C20 C19 C18 117.7(5) . . ?
C20 C19 C29 119.6(4) . . ?
C29 C19 C18 122.7(4) . . ?
N5 C20 C19 123.1(5) . . ?
N5 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N5 C21 C24 120.1(5) . . ?
N5 C21 C28 119.0(4) . . ?
C24 C21 C28 120.9(5) . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
N6 C23 O8 110.8(5) . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O8 C24 C21 119.1(5) . . ?
O8 C24 C25 119.7(5) . . ?
C25 C24 C21 121.2(5) . . ?
N7 C25 C24 121.3(6) . . ?
N7 C25 C26 123.4(6) . . ?
C24 C25 C26 115.3(5) . . ?
F2 C26 C25 118.1(5) . . ?
F2 C26 C27 117.6(5) . . ?
C27 C26 C25 124.3(6) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C21 C28 C29 119.2(5) . . ?
C27 C28 C21 117.9(4) . . ?
C27 C28 C29 122.9(5) . . ?
O7 C29 C19 126.0(4) . . ?
O7 C29 C28 116.4(5) . . ?
C19 C29 C28 117.6(4) . . ?
N7 C30 H30A 109.7 . . ?
N7 C30 H30B 109.7 . . ?
N7 C30 C31 109.8(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N8 C31 H31A 110.4 . . ?
N8 C31 H31B 110.4 . . ?
C30 C31 N8 106.5(7) . . ?
C30 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 108.8 . . ?
N8 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 N8 113.7(6) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
N7 C34 H34A 108.6 . . ?
N7 C34 H34B 108.6 . . ?
C33 C34 N7 114.5(6) . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
O9 C35 O10 123.5(4) . . ?
O9 C35 C36 118.8(4) . . ?
O10 C35 C36 117.7(4) . . ?
C37 C36 C35 117.4(4) . . ?
C37 C36 C45 119.9(4) . . ?
C45 C36 C35 122.6(4) . . ?
N9 C37 C36 122.4(4) . . ?
N9 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C39 H39A 109.1 . . ?
O12 C39 H39B 109.1 . . ?
N10 C39 O12 112.5(4) . . ?
N10 C39 H39A 109.1 . . ?
N10 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
O12 C40 C46 119.8(4) . . ?
C41 C40 O12 119.2(4) . . ?
C41 C40 C46 120.9(4) . . ?
N11 C41 C42 124.8(4) . . ?
C40 C41 N11 119.8(4) . . ?
C40 C41 C42 115.4(4) . . ?
F3 C42 C41 117.6(4) . . ?
C43 C42 F3 117.6(4) . . ?
C43 C42 C41 124.8(4) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(4) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 121.5(4) . . ?
C46 C44 C43 118.1(4) . . ?
C46 C44 C45 120.2(4) . . ?
O11 C45 C36 125.2(4) . . ?
O11 C45 C44 117.8(4) . . ?
C36 C45 C44 116.9(4) . . ?
N9 C46 C40 119.8(4) . . ?
C44 C46 N9 118.6(4) . . ?
C44 C46 C40 121.6(4) . . ?
N11 C47 H47A 109.7 . . ?
N11 C47 H47B 109.7 . . ?
N11 C47 C48 109.7(5) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
N12 C48 C47 109.6(5) . . ?
N12 C48 H48A 109.8 . . ?
N12 C48 H48B 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 H50A 109.3 . . ?
N12 C50 H50B 109.3 . . ?
N12 C50 C51 111.5(5) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
N11 C51 C50 109.0(4) . . ?
N11 C51 H51A 109.9 . . ?
N11 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O13 C52 C53 119.1(5) . . ?
O14 C52 O13 123.5(5) . . ?
O14 C52 C53 117.3(4) . . ?
C54 C53 C52 116.9(4) . . ?
C54 C53 C62 119.9(4) . . ?
C62 C53 C52 123.3(4) . . ?
N13 C54 C53 122.4(5) . . ?
N13 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O16 C56 H56A 109.0 . . ?
O16 C56 H56B 109.0 . . ?
N14 C56 O16 113.1(5) . . ?
N14 C56 H56A 109.0 . . ?
N14 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O16 C57 C63 119.5(4) . . ?
C58 C57 O16 119.5(4) . . ?
C58 C57 C63 121.0(4) . . ?
N15 C58 C59 124.4(4) . . ?
C57 C58 N15 119.2(4) . . ?
C57 C58 C59 116.4(4) . . ?
F4 C59 C58 117.8(4) . . ?
F4 C59 C60 118.4(4) . . ?
C60 C59 C58 123.7(5) . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.1(4) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 C62 120.9(4) . . ?
C60 C61 C63 119.5(4) . . ?
C63 C61 C62 119.6(4) . . ?
O15 C62 C53 125.4(4) . . ?
O15 C62 C61 118.5(4) . . ?
C53 C62 C61 116.1(4) . . ?
N13 C63 C57 119.7(4) . . ?
N13 C63 C61 120.3(4) . . ?
C61 C63 C57 120.0(4) . . ?
N15 C64 H64A 109.7 . . ?
N15 C64 H64B 109.7 . . ?
N15 C64 C65 109.6(4) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
N16 C65 C64 110.6(5) . . ?
N16 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N16 C67 H67A 109.3 . . ?
N16 C67 H67B 109.3 . . ?
N16 C67 C68 111.5(4) . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
N15 C68 C67 110.4(5) . . ?
N15 C68 H68A 109.6 . . ?
N15 C68 H68B 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
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
Ho1 O1 2.304(3) . ?
Ho1 O3 2.401(3) . ?
Ho1 O5 2.315(3) . ?
Ho1 O7 2.338(3) . ?
Ho1 O9 2.332(3) . ?
Ho1 O11 2.380(3) . ?
Ho1 O13 2.337(3) . ?
Ho1 O15 2.359(3) . ?
F1 C8 1.354(6) . ?
F2 C26 1.351(6) . ?
F3 C42 1.364(5) . ?
F4 C59 1.355(6) . ?
O1 C1 1.256(5) . ?
O2 C1 1.237(6) . ?
O3 C12 1.264(5) . ?
O4 C5 1.454(6) . ?
O4 C6 1.367(5) . ?
O5 C18 1.262(6) . ?
O6 C18 1.249(6) . ?
O7 C29 1.271(5) . ?
O8 C23 1.472(7) . ?
O8 C24 1.382(7) . ?
O9 C35 1.246(5) . ?
O10 C35 1.253(5) . ?
O11 C45 1.277(5) . ?
O12 C39 1.444(6) . ?
O12 C40 1.381(5) . ?
O13 C52 1.253(6) . ?
O14 C52 1.222(6) . ?
O15 C62 1.271(5) . ?
O16 C56 1.446(6) . ?
O16 C57 1.370(5) . ?
N1 N2 1.431(5) . ?
N1 C3 1.329(6) . ?
N1 C11 1.378(6) . ?
N2 C4 1.481(8) . ?
N2 C5 1.423(6) . ?
N3 C7 1.412(6) . ?
N3 C13 1.462(8) . ?
N3 C17 1.421(7) . ?
N4 C14 1.444(8) . ?
N4 C15 1.491(8) . ?
N4 C16 1.427(9) . ?
N5 N6 1.433(6) . ?
N5 C20 1.322(6) . ?
N5 C21 1.383(7) . ?
N6 C22 1.439(8) . ?
N6 C23 1.435(8) . ?
N7 C25 1.364(6) . ?
N7 C30 1.473(7) . ?
N7 C34 1.450(8) . ?
N8 C31 1.526(11) . ?
N8 C32 1.406(9) . ?
N8 C33 1.492(9) . ?
N9 N10 1.439(5) . ?
N9 C37 1.333(5) . ?
N9 C46 1.388(6) . ?
N10 C38 1.467(6) . ?
N10 C39 1.427(6) . ?
N11 C41 1.407(6) . ?
N11 C47 1.462(7) . ?
N11 C51 1.442(6) . ?
N12 C48 1.473(8) . ?
N12 C49 1.479(7) . ?
N12 C50 1.433(8) . ?
N13 N14 1.429(5) . ?
N13 C54 1.329(6) . ?
N13 C63 1.372(6) . ?
N14 C55 1.457(8) . ?
N14 C56 1.432(7) . ?
N15 C58 1.407(6) . ?
N15 C64 1.442(6) . ?
N15 C68 1.447(7) . ?
N16 H16 0.9100 . ?
N16 C65 1.473(7) . ?
N16 C66 1.479(6) . ?
N16 C67 1.477(7) . ?
C1 C2 1.498(6) . ?
C2 C3 1.374(6) . ?
C2 C12 1.431(7) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.369(7) . ?
C6 C11 1.416(6) . ?
C7 C8 1.416(6) . ?
C8 C9 1.355(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 C11 1.408(6) . ?
C10 C12 1.474(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.497(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.522(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.504(7) . ?
C19 C20 1.381(7) . ?
C19 C29 1.399(7) . ?
C20 H20 0.9300 . ?
C21 C24 1.405(7) . ?
C21 C28 1.414(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.391(8) . ?
C25 C26 1.418(8) . ?
C26 C27 1.357(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(7) . ?
C28 C29 1.458(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.517(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.401(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.512(6) . ?
C36 C37 1.370(6) . ?
C36 C45 1.404(6) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.377(7) . ?
C40 C46 1.404(6) . ?
C41 C42 1.410(6) . ?
C42 C43 1.354(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.396(6) . ?
C44 C45 1.465(6) . ?
C44 C46 1.384(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.491(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.530(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.509(6) . ?
C53 C54 1.384(6) . ?
C53 C62 1.423(7) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.369(7) . ?
C57 C63 1.421(6) . ?
C58 C59 1.424(6) . ?
C59 C60 1.358(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(7) . ?
C61 C62 1.461(6) . ?
C61 C63 1.393(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.511(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.498(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
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
Ho1 O1 C1 O2 144.5(4) . . . . ?
Ho1 O1 C1 C2 -36.8(7) . . . . ?
Ho1 O3 C12 C2 18.2(7) . . . . ?
Ho1 O3 C12 C10 -161.1(3) . . . . ?
Ho1 O5 C18 O6 176.6(4) . . . . ?
Ho1 O5 C18 C19 -7.6(9) . . . . ?
Ho1 O7 C29 C19 38.3(7) . . . . ?
Ho1 O7 C29 C28 -142.6(4) . . . . ?
Ho1 O9 C35 O10 175.3(3) . . . . ?
Ho1 O9 C35 C36 -3.6(7) . . . . ?
Ho1 O11 C45 C36 40.9(6) . . . . ?
Ho1 O11 C45 C44 -139.4(3) . . . . ?
Ho1 O13 C52 O14 157.0(5) . . . . ?
Ho1 O13 C52 C53 -24.6(7) . . . . ?
Ho1 O15 C62 C53 23.0(7) . . . . ?
Ho1 O15 C62 C61 -158.6(3) . . . . ?
F1 C8 C9 C10 -177.3(5) . . . . ?
F2 C26 C27 C28 174.3(5) . . . . ?
F3 C42 C43 C44 178.6(4) . . . . ?
F4 C59 C60 C61 172.7(4) . . . . ?
O1 Ho1 O3 C12 -26.5(4) . . . . ?
O1 Ho1 O5 C18 -18.9(6) . . . . ?
O1 Ho1 O7 C29 112.5(4) . . . . ?
O1 Ho1 O9 C35 85.1(4) . . . . ?
O1 Ho1 O11 C45 -163.8(4) . . . . ?
O1 Ho1 O13 C52 -120.0(5) . . . . ?
O1 Ho1 O15 C62 7.1(5) . . . . ?
O1 C1 C2 C3 -172.8(5) . . . . ?
O1 C1 C2 C12 7.1(7) . . . . ?
O2 C1 C2 C3 5.9(7) . . . . ?
O2 C1 C2 C12 -174.2(5) . . . . ?
O3 Ho1 O1 C1 38.3(5) . . . . ?
O3 Ho1 O5 C18 -53.5(5) . . . . ?
O3 Ho1 O7 C29 39.1(4) . . . . ?
O3 Ho1 O9 C35 148.2(5) . . . . ?
O3 Ho1 O11 C45 -105.3(3) . . . . ?
O3 Ho1 O13 C52 -160.9(4) . . . . ?
O3 Ho1 O15 C62 165.6(3) . . . . ?
O4 C6 C7 N3 -1.4(8) . . . . ?
O4 C6 C7 C8 175.8(5) . . . . ?
O4 C6 C11 N1 3.1(7) . . . . ?
O4 C6 C11 C10 -175.1(5) . . . . ?
O5 Ho1 O1 C1 2.8(6) . . . . ?
O5 Ho1 O3 C12 131.6(4) . . . . ?
O5 Ho1 O7 C29 -40.4(4) . . . . ?
O5 Ho1 O9 C35 -133.4(5) . . . . ?
O5 Ho1 O11 C45 -2.7(4) . . . . ?
O5 Ho1 O13 C52 97.9(5) . . . . ?
O5 Ho1 O15 C62 -158.5(4) . . . . ?
O5 C18 C19 C20 162.3(5) . . . . ?
O5 C18 C19 C29 -16.5(8) . . . . ?
O6 C18 C19 C20 -21.7(8) . . . . ?
O6 C18 C19 C29 159.5(6) . . . . ?
O7 Ho1 O1 C1 -41.4(5) . . . . ?
O7 Ho1 O3 C12 56.9(4) . . . . ?
O7 Ho1 O5 C18 27.2(5) . . . . ?
O7 Ho1 O9 C35 -168.8(4) . . . . ?
O7 Ho1 O11 C45 151.3(3) . . . . ?
O7 Ho1 O13 C52 157.0(5) . . . . ?
O7 Ho1 O15 C62 -95.2(4) . . . . ?
O8 C24 C25 N7 -1.9(8) . . . . ?
O8 C24 C25 C26 178.9(5) . . . . ?
O9 Ho1 O1 C1 104.4(5) . . . . ?
O9 Ho1 O3 C12 -146.8(4) . . . . ?
O9 Ho1 O5 C18 -132.3(6) . . . . ?
O9 Ho1 O7 C29 -3.8(5) . . . . ?
O9 Ho1 O11 C45 -41.0(3) . . . . ?
O9 Ho1 O13 C52 -7.9(5) . . . . ?
O9 Ho1 O15 C62 120.0(4) . . . . ?
O9 C35 C36 C37 158.5(4) . . . . ?
O9 C35 C36 C45 -18.1(6) . . . . ?
O10 C35 C36 C37 -20.4(6) . . . . ?
O10 C35 C36 C45 163.0(4) . . . . ?
O11 Ho1 O1 C1 164.6(5) . . . . ?
O11 Ho1 O3 C12 -85.4(4) . . . . ?
O11 Ho1 O5 C18 -169.2(5) . . . . ?
O11 Ho1 O7 C29 155.6(3) . . . . ?
O11 Ho1 O9 C35 24.4(4) . . . . ?
O11 Ho1 O13 C52 -45.6(5) . . . . ?
O11 Ho1 O15 C62 46.6(4) . . . . ?
O12 C40 C41 N11 -3.4(7) . . . . ?
O12 C40 C41 C42 178.4(4) . . . . ?
O12 C40 C46 N9 1.0(6) . . . . ?
O12 C40 C46 C44 179.9(4) . . . . ?
O13 Ho1 O1 C1 -115.6(5) . . . . ?
O13 Ho1 O3 C12 15.9(5) . . . . ?
O13 Ho1 O5 C18 86.4(6) . . . . ?
O13 Ho1 O7 C29 -166.9(4) . . . . ?
O13 Ho1 O9 C35 -14.4(5) . . . . ?
O13 Ho1 O11 C45 114.7(3) . . . . ?
O13 Ho1 O15 C62 -33.2(4) . . . . ?
O13 C52 C53 C54 172.2(4) . . . . ?
O13 C52 C53 C62 -7.8(7) . . . . ?
O14 C52 C53 C54 -9.3(7) . . . . ?
O14 C52 C53 C62 170.8(5) . . . . ?
O15 Ho1 O1 C1 -154.5(4) . . . . ?
O15 Ho1 O3 C12 167.2(4) . . . . ?
O15 Ho1 O5 C18 146.8(6) . . . . ?
O15 Ho1 O7 C29 -105.3(4) . . . . ?
O15 Ho1 O9 C35 -56.7(4) . . . . ?
O15 Ho1 O11 C45 40.6(3) . . . . ?
O15 Ho1 O13 C52 35.9(5) . . . . ?
O16 C57 C58 N15 0.4(7) . . . . ?
O16 C57 C58 C59 -177.6(4) . . . . ?
O16 C57 C63 N13 -5.1(7) . . . . ?
O16 C57 C63 C61 174.7(4) . . . . ?
N1 N2 C5 O4 61.1(5) . . . . ?
N2 N1 C3 C2 175.9(5) . . . . ?
N2 N1 C11 C6 5.7(7) . . . . ?
N2 N1 C11 C10 -176.1(4) . . . . ?
N3 C7 C8 F1 -2.3(9) . . . . ?
N3 C7 C8 C9 178.6(6) . . . . ?
N3 C13 C14 N4 61.1(7) . . . . ?
N4 C16 C17 N3 -55.3(7) . . . . ?
N5 N6 C23 O8 60.4(6) . . . . ?
N5 C21 C24 O8 -2.6(8) . . . . ?
N5 C21 C24 C25 178.5(5) . . . . ?
N5 C21 C28 C27 -177.6(5) . . . . ?
N5 C21 C28 C29 3.5(8) . . . . ?
N6 N5 C20 C19 175.0(5) . . . . ?
N6 N5 C21 C24 2.4(8) . . . . ?
N6 N5 C21 C28 -177.6(5) . . . . ?
N7 C25 C26 F2 7.3(8) . . . . ?
N7 C25 C26 C27 -173.7(6) . . . . ?
N7 C30 C31 N8 -61.5(7) . . . . ?
N8 C33 C34 N7 51.2(10) . . . . ?
N9 N10 C39 O12 60.6(4) . . . . ?
N10 N9 C37 C36 172.9(4) . . . . ?
N10 N9 C46 C40 3.4(6) . . . . ?
N10 N9 C46 C44 -175.5(4) . . . . ?
N11 C41 C42 F3 6.6(7) . . . . ?
N11 C41 C42 C43 -174.9(4) . . . . ?
N11 C47 C48 N12 58.8(6) . . . . ?
N12 C50 C51 N11 -56.2(6) . . . . ?
N13 N14 C56 O16 -60.3(5) . . . . ?
N14 N13 C54 C53 -177.4(4) . . . . ?
N14 N13 C63 C57 -1.4(7) . . . . ?
N14 N13 C63 C61 178.8(4) . . . . ?
N15 C58 C59 F4 7.3(7) . . . . ?
N15 C58 C59 C60 -175.2(5) . . . . ?
N15 C64 C65 N16 58.3(6) . . . . ?
N16 C67 C68 N15 -55.6(6) . . . . ?
C1 C2 C3 N1 -179.8(5) . . . . ?
C1 C2 C12 O3 -0.2(8) . . . . ?
C1 C2 C12 C10 179.1(4) . . . . ?
C3 N1 N2 C4 -88.0(6) . . . . ?
C3 N1 N2 C5 148.2(5) . . . . ?
C3 N1 C11 C6 -179.2(5) . . . . ?
C3 N1 C11 C10 -1.0(7) . . . . ?
C3 C2 C12 O3 179.7(5) . . . . ?
C3 C2 C12 C10 -1.0(7) . . . . ?
C4 N2 C5 O4 -58.9(6) . . . . ?
C5 O4 C6 C7 -160.8(5) . . . . ?
C5 O4 C6 C11 20.4(7) . . . . ?
C6 O4 C5 N2 -54.6(6) . . . . ?
C6 C7 C8 F1 -179.2(5) . . . . ?
C6 C7 C8 C9 1.6(9) . . . . ?
C7 N3 C13 C14 155.1(5) . . . . ?
C7 N3 C17 C16 -161.0(5) . . . . ?
C7 C6 C11 N1 -175.6(5) . . . . ?
C7 C6 C11 C10 6.2(8) . . . . ?
C7 C8 C9 C10 1.9(9) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C8 C9 C10 C12 177.6(5) . . . . ?
C9 C10 C11 N1 179.3(5) . . . . ?
C9 C10 C11 C6 -2.5(7) . . . . ?
C9 C10 C12 O3 1.1(7) . . . . ?
C9 C10 C12 C2 -178.3(5) . . . . ?
C11 N1 N2 C4 87.2(6) . . . . ?
C11 N1 N2 C5 -36.6(6) . . . . ?
C11 N1 C3 C2 0.7(8) . . . . ?
C11 C6 C7 N3 177.4(5) . . . . ?
C11 C6 C7 C8 -5.5(8) . . . . ?
C11 C10 C12 O3 -179.9(5) . . . . ?
C11 C10 C12 C2 0.7(7) . . . . ?
C12 C2 C3 N1 0.3(8) . . . . ?
C12 C10 C11 N1 0.2(7) . . . . ?
C12 C10 C11 C6 178.4(5) . . . . ?
C13 N3 C7 C6 -63.0(7) . . . . ?
C13 N3 C7 C8 120.2(6) . . . . ?
C13 N3 C17 C16 55.9(7) . . . . ?
C14 N4 C16 C17 56.6(7) . . . . ?
C15 N4 C14 C13 176.8(6) . . . . ?
C15 N4 C16 C17 179.0(6) . . . . ?
C16 N4 C14 C13 -60.5(8) . . . . ?
C17 N3 C7 C6 155.4(6) . . . . ?
C17 N3 C7 C8 -21.5(9) . . . . ?
C17 N3 C13 C14 -59.0(6) . . . . ?
C18 C19 C20 N5 -177.3(5) . . . . ?
C18 C19 C29 O7 0.0(9) . . . . ?
C18 C19 C29 C28 -179.1(5) . . . . ?
C20 N5 N6 C22 -83.3(6) . . . . ?
C20 N5 N6 C23 151.2(5) . . . . ?
C20 N5 C21 C24 -179.9(5) . . . . ?
C20 N5 C21 C28 0.1(8) . . . . ?
C20 C19 C29 O7 -178.7(5) . . . . ?
C20 C19 C29 C28 2.2(8) . . . . ?
C21 N5 N6 C22 94.5(6) . . . . ?
C21 N5 N6 C23 -31.1(6) . . . . ?
C21 N5 C20 C19 -2.7(9) . . . . ?
C21 C24 C25 N7 176.9(5) . . . . ?
C21 C24 C25 C26 -2.2(8) . . . . ?
C21 C28 C29 O7 176.2(5) . . . . ?
C21 C28 C29 C19 -4.6(7) . . . . ?
C22 N6 C23 O8 -63.5(7) . . . . ?
C23 O8 C24 C21 31.0(7) . . . . ?
C23 O8 C24 C25 -150.1(5) . . . . ?
C24 O8 C23 N6 -61.6(7) . . . . ?
C24 C21 C28 C27 2.4(8) . . . . ?
C24 C21 C28 C29 -176.5(5) . . . . ?
C24 C25 C26 F2 -173.6(5) . . . . ?
C24 C25 C26 C27 5.4(8) . . . . ?
C25 N7 C30 C31 -143.2(7) . . . . ?
C25 N7 C34 C33 149.1(7) . . . . ?
C25 C26 C27 C28 -4.7(9) . . . . ?
C26 C27 C28 C21 0.6(8) . . . . ?
C26 C27 C28 C29 179.4(5) . . . . ?
C27 C28 C29 O7 -2.6(8) . . . . ?
C27 C28 C29 C19 176.6(5) . . . . ?
C28 C21 C24 O8 177.4(5) . . . . ?
C28 C21 C24 C25 -1.5(9) . . . . ?
C29 C19 C20 N5 1.5(9) . . . . ?
C30 N7 C25 C24 46.9(9) . . . . ?
C30 N7 C25 C26 -134.0(6) . . . . ?
C30 N7 C34 C33 -48.2(8) . . . . ?
C31 N8 C33 C34 -58.7(10) . . . . ?
C32 N8 C31 C30 -175.6(7) . . . . ?
C32 N8 C33 C34 -179.9(9) . . . . ?
C33 N8 C31 C30 62.4(8) . . . . ?
C34 N7 C25 C24 -151.7(6) . . . . ?
C34 N7 C25 C26 27.3(10) . . . . ?
C34 N7 C30 C31 53.8(8) . . . . ?
C35 C36 C37 N9 -176.0(4) . . . . ?
C35 C36 C45 O11 -1.9(7) . . . . ?
C35 C36 C45 C44 178.3(4) . . . . ?
C37 N9 N10 C38 -81.8(5) . . . . ?
C37 N9 N10 C39 153.1(4) . . . . ?
C37 N9 C46 C40 177.1(4) . . . . ?
C37 N9 C46 C44 -1.9(6) . . . . ?
C37 C36 C45 O11 -178.5(4) . . . . ?
C37 C36 C45 C44 1.8(6) . . . . ?
C38 N10 C39 O12 -62.3(5) . . . . ?
C39 O12 C40 C41 -157.9(4) . . . . ?
C39 O12 C40 C46 25.0(6) . . . . ?
C40 O12 C39 N10 -57.7(5) . . . . ?
C40 C41 C42 F3 -175.3(4) . . . . ?
C40 C41 C42 C43 3.2(7) . . . . ?
C41 N11 C47 C48 159.0(5) . . . . ?
C41 N11 C51 C50 -160.5(4) . . . . ?
C41 C40 C46 N9 -176.0(4) . . . . ?
C41 C40 C46 C44 2.9(7) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C45 172.9(4) . . . . ?
C42 C43 C44 C46 -2.1(6) . . . . ?
C43 C44 C45 O11 0.9(6) . . . . ?
C43 C44 C45 C36 -179.4(4) . . . . ?
C43 C44 C46 N9 179.6(4) . . . . ?
C43 C44 C46 C40 0.7(6) . . . . ?
C45 C36 C37 N9 0.8(7) . . . . ?
C45 C44 C46 N9 4.5(6) . . . . ?
C45 C44 C46 C40 -174.5(4) . . . . ?
C46 N9 N10 C38 92.1(4) . . . . ?
C46 N9 N10 C39 -33.1(5) . . . . ?
C46 N9 C37 C36 -0.8(6) . . . . ?
C46 C40 C41 N11 173.6(4) . . . . ?
C46 C40 C41 C42 -4.6(7) . . . . ?
C46 C44 C45 O11 175.8(4) . . . . ?
C46 C44 C45 C36 -4.4(6) . . . . ?
C47 N11 C41 C40 -148.2(5) . . . . ?
C47 N11 C41 C42 29.8(7) . . . . ?
C47 N11 C51 C50 55.4(6) . . . . ?
C48 N12 C50 C51 58.7(6) . . . . ?
C49 N12 C48 C47 177.7(5) . . . . ?
C49 N12 C50 C51 -178.3(5) . . . . ?
C50 N12 C48 C47 -60.0(6) . . . . ?
C51 N11 C41 C40 70.6(6) . . . . ?
C51 N11 C41 C42 -111.4(6) . . . . ?
C51 N11 C47 C48 -58.2(6) . . . . ?
C52 C53 C54 N13 176.4(5) . . . . ?
C52 C53 C62 O15 7.4(7) . . . . ?
C52 C53 C62 C61 -171.0(4) . . . . ?
C54 N13 N14 C55 82.2(6) . . . . ?
C54 N13 N14 C56 -154.0(5) . . . . ?
C54 N13 C63 C57 -174.6(5) . . . . ?
C54 N13 C63 C61 5.7(7) . . . . ?
C54 C53 C62 O15 -172.5(4) . . . . ?
C54 C53 C62 C61 9.1(7) . . . . ?
C55 N14 C56 O16 61.1(6) . . . . ?
C56 O16 C57 C58 159.1(5) . . . . ?
C56 O16 C57 C63 -21.1(6) . . . . ?
C57 O16 C56 N14 55.9(5) . . . . ?
C57 C58 C59 F4 -174.9(5) . . . . ?
C57 C58 C59 C60 2.7(8) . . . . ?
C58 N15 C64 C65 163.4(5) . . . . ?
C58 N15 C68 C67 -162.7(4) . . . . ?
C58 C57 C63 N13 174.7(5) . . . . ?
C58 C57 C63 C61 -5.5(7) . . . . ?
C58 C59 C60 C61 -4.9(8) . . . . ?
C59 C60 C61 C62 -175.6(4) . . . . ?
C59 C60 C61 C63 1.8(7) . . . . ?
C60 C61 C62 O15 -8.7(7) . . . . ?
C60 C61 C62 C53 169.8(4) . . . . ?
C60 C61 C63 N13 -177.0(4) . . . . ?
C60 C61 C63 C57 3.3(7) . . . . ?
C62 C53 C54 N13 -3.6(7) . . . . ?
C62 C61 C63 N13 0.4(7) . . . . ?
C62 C61 C63 C57 -179.4(4) . . . . ?
C63 N13 N14 C55 -91.2(5) . . . . ?
C63 N13 N14 C56 32.7(6) . . . . ?
C63 N13 C54 C53 -4.1(7) . . . . ?
C63 C57 C58 N15 -179.5(5) . . . . ?
C63 C57 C58 C59 2.6(7) . . . . ?
C63 C61 C62 O15 174.0(4) . . . . ?
C63 C61 C62 C53 -7.5(6) . . . . ?
C64 N15 C58 C57 -147.4(5) . . . . ?
C64 N15 C58 C59 30.4(7) . . . . ?
C64 N15 C68 C67 56.6(6) . . . . ?
C65 N16 C67 C68 56.5(6) . . . . ?
C66 N16 C65 C64 176.1(5) . . . . ?
C66 N16 C67 C68 -179.0(5) . . . . ?
C67 N16 C65 C64 -57.6(6) . . . . ?
C68 N15 C58 C57 74.8(6) . . . . ?
C68 N15 C58 C59 -107.4(6) . . . . ?
C68 N15 C64 C65 -57.8(6) . . . . ?
