#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715381.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_7715381
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 N16 O16 Y'
_chemical_formula_sum            'C68 H73 F4 N16 O16 Y'
_chemical_formula_weight         1535.33
_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     direct
_audit_creation_date             2023-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.794(8)
_cell_angle_beta                 107.599(7)
_cell_angle_gamma                113.372(8)
_cell_formula_units_Z            2
_cell_length_a                   15.0715(11)
_cell_length_b                   17.9090(18)
_cell_length_c                   21.361(2)
_cell_measurement_reflns_used    5203
_cell_measurement_temperature    149.9(2)
_cell_measurement_theta_max      28.8210
_cell_measurement_theta_min      2.9525
_cell_volume                     4881.5(9)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.9(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00  -29.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4897  -57.0000 -150.0000 106

#__ type_ start__ end____ width___ exp.time_
  2 omega  -86.00  -38.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4897 -178.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   60.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000 -150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   14.00   41.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   62.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  178.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   38.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   57.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00   84.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   26.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   89.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397   77.0000   90.0000 198

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00    8.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  -54.00   44.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -38.0000  -60.0000 196

#__ type_ start__ end____ width___ exp.time_
 12 omega  -94.00  -53.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4897  178.0000    0.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0077117000
_diffrn_orient_matrix_UB_12      -0.0329416000
_diffrn_orient_matrix_UB_13      0.0127247000
_diffrn_orient_matrix_UB_21      0.0532356000
_diffrn_orient_matrix_UB_22      0.0281670000
_diffrn_orient_matrix_UB_23      0.0189023000
_diffrn_orient_matrix_UB_31      -0.0128412000
_diffrn_orient_matrix_UB_32      0.0104768000
_diffrn_orient_matrix_UB_33      0.0278738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.2387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46079
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55847
_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    1.045
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         17115
_refine_ls_number_restraints     3846
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1238
_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)+(0.1583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5595
_reflns_number_total             17115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           0313-lyc-xyj-y-a
_cod_original_cell_volume        4881.4(8)
_cod_database_code               7715381
_shelx_shelxl_version_number     2018/3
_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   0.949
_shelx_estimated_absorpt_t_min   0.826
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.96085(6) 0.54501(6) 0.74319(4) 0.0628(4) Uani 1 1 d . U . . .
F1 F 1.1299(4) 0.9458(3) 0.9599(2) 0.0784(16) Uani 1 1 d . U . . .
F2 F 1.2659(4) 0.4954(4) 1.0360(2) 0.0835(16) Uani 1 1 d . U . . .
F3 F 0.9506(3) 0.2555(3) 0.5003(2) 0.0607(13) Uani 1 1 d . U . . .
F4 F 0.4439(3) 0.4250(3) 0.5151(2) 0.0615(13) Uani 1 1 d . U . . .
O1 O 1.1266(4) 0.5582(3) 0.7714(2) 0.0560(12) Uani 1 1 d . U . . .
O2 O 1.2803(4) 0.5674(4) 0.8328(3) 0.0674(17) Uani 1 1 d . U . . .
O3 O 1.0797(4) 0.6820(3) 0.8153(2) 0.0554(12) Uani 1 1 d . U . . .
O4 O 1.4548(4) 0.9421(4) 1.0539(3) 0.0707(14) Uani 1 1 d . U . . .
O5 O 0.8581(4) 0.5825(3) 0.7884(2) 0.0524(12) Uani 1 1 d . U . . .
O6 O 0.7974(4) 0.6351(4) 0.8538(2) 0.0698(17) Uani 1 1 d . U . . .
O7 O 0.9921(4) 0.5225(4) 0.8523(3) 0.0611(12) Uani 1 1 d . U . . .
O8 O 1.1911(4) 0.6924(4) 1.1476(3) 0.0734(14) Uani 1 1 d . U . . .
O9 O 0.9266(3) 0.6326(3) 0.6758(2) 0.0431(11) Uani 1 1 d . U . . .
O10 O 0.8859(4) 0.6958(3) 0.5942(2) 0.0490(14) Uani 1 1 d . U . . .
O11 O 0.9851(4) 0.5128(3) 0.6414(2) 0.0494(11) Uani 1 1 d . U . . .
O12 O 0.7472(4) 0.3506(3) 0.3435(2) 0.0489(12) Uani 1 1 d . U . . .
O13 O 0.9302(4) 0.4073(4) 0.7329(3) 0.0623(13) Uani 1 1 d . U . . .
O14 O 0.9000(5) 0.2769(4) 0.6858(3) 0.0796(19) Uani 1 1 d . U . . .
O15 O 0.7891(4) 0.4599(3) 0.6678(2) 0.0512(11) Uani 1 1 d . U . . .
O16 O 0.4826(4) 0.2004(3) 0.4077(2) 0.0512(12) Uani 1 1 d . U . . .
N1 N 1.3725(5) 0.7855(5) 0.9630(3) 0.0654(15) Uani 1 1 d . U . . .
N2 N 1.4722(6) 0.8172(5) 1.0152(4) 0.0704(17) Uani 1 1 d . U . . .
N3 N 1.3313(5) 1.0193(5) 1.0602(3) 0.0689(16) Uani 1 1 d . U . . .
N4 N 1.4017(6) 1.1579(5) 1.1693(4) 0.083(2) Uani 1 1 d . U . . .
N5 N 1.0380(5) 0.6702(5) 1.0260(3) 0.0664(15) Uani 1 1 d . U . . .
N6 N 1.0558(6) 0.7300(5) 1.0849(3) 0.0706(17) Uani 1 1 d . U . . .
N7 N 1.3113(6) 0.6080(5) 1.1543(3) 0.0763(17) Uani 1 1 d . U . . .
N8 N 1.4818(7) 0.6781(6) 1.2793(4) 0.107(2) Uani 1 1 d . U . . .
N9 N 0.8060(5) 0.4874(4) 0.4475(3) 0.0459(13) Uani 1 1 d . U . . .
N10 N 0.7337(5) 0.4748(4) 0.3800(3) 0.0462(14) Uani 1 1 d . U . . .
N11 N 0.8027(5) 0.2236(4) 0.3688(3) 0.0562(14) Uani 1 1 d . U . . .
N12 N 0.7480(5) 0.0809(5) 0.2694(4) 0.0657(18) Uani 1 1 d . U . . .
N13 N 0.6605(5) 0.2421(4) 0.5194(3) 0.0541(13) Uani 1 1 d . U . . .
N14 N 0.6191(5) 0.1663(5) 0.4679(3) 0.0574(15) Uani 1 1 d . U . . .
N15 N 0.3696(5) 0.2853(4) 0.3999(3) 0.0549(14) Uani 1 1 d . U . . .
N16 N 0.1659(5) 0.2448(5) 0.3086(3) 0.0626(17) Uani 1 1 d . U . . .
H16 H 0.139542 0.265684 0.340763 0.075 Uiso 1 1 calc R U . . .
C1 C 1.2121(6) 0.5938(6) 0.8207(4) 0.0608(16) Uani 1 1 d . U . . .
C2 C 1.2347(6) 0.6752(6) 0.8670(4) 0.0627(16) Uani 1 1 d . U . . .
C3 C 1.3338(6) 0.7101(6) 0.9203(4) 0.0627(16) Uani 1 1 d . U . . .
H3 H 1.373584 0.679584 0.925935 0.075 Uiso 1 1 calc R U . . .
C4 C 1.4556(7) 0.7831(7) 1.0703(4) 0.081(3) Uani 1 1 d . U . . .
H4A H 1.522445 0.792219 1.103573 0.121 Uiso 1 1 calc R U . . .
H4B H 1.408869 0.722617 1.053372 0.121 Uiso 1 1 calc R U . . .
H4C H 1.423945 0.810795 1.091841 0.121 Uiso 1 1 calc R U . . .
C5 C 1.5181(7) 0.9070(6) 1.0299(4) 0.072(2) Uani 1 1 d . U . . .
H5A H 1.525003 0.924851 0.988491 0.086 Uiso 1 1 calc R U . . .
H5B H 1.588952 0.930660 1.065285 0.086 Uiso 1 1 calc R U . . .
C6 C 1.3519(7) 0.9053(6) 1.0082(4) 0.0667(17) Uani 1 1 d . U . . .
C7 C 1.2920(6) 0.9442(6) 1.0113(4) 0.0630(16) Uani 1 1 d . U . . .
C8 C 1.1927(6) 0.9095(6) 0.9579(4) 0.0625(17) Uani 1 1 d . U . . .
C9 C 1.1537(6) 0.8352(6) 0.9123(4) 0.0622(16) Uani 1 1 d . U . . .
H9 H 1.085294 0.814304 0.879207 0.075 Uiso 1 1 calc R U . . .
C10 C 1.2064(6) 0.7881(6) 0.9106(4) 0.0604(16) Uani 1 1 d . U . . .
C11 C 1.3126(7) 0.8284(6) 0.9603(4) 0.0682(17) Uani 1 1 d . U . . .
C12 C 1.1689(6) 0.7115(6) 0.8605(4) 0.0566(15) Uani 1 1 d . U . . .
C13 C 1.3583(7) 1.0086(6) 1.1316(4) 0.076(2) Uani 1 1 d . U . . .
H13A H 1.383905 0.965575 1.135768 0.091 Uiso 1 1 calc R U . . .
H13B H 1.296514 0.991233 1.144416 0.091 Uiso 1 1 calc R U . . .
C14 C 1.4457(7) 1.0966(6) 1.1779(5) 0.081(2) Uani 1 1 d . U . . .
H14A H 1.468189 1.094226 1.225949 0.098 Uiso 1 1 calc R U . . .
H14B H 1.506950 1.113909 1.164511 0.098 Uiso 1 1 calc R U . . .
C15 C 1.4918(9) 1.2433(7) 1.2182(5) 0.114(4) Uani 1 1 d . U . . .
H15A H 1.558931 1.246840 1.219472 0.172 Uiso 1 1 calc R U . . .
H15B H 1.490278 1.246611 1.263874 0.172 Uiso 1 1 calc R U . . .
H15C H 1.482575 1.289880 1.201745 0.172 Uiso 1 1 calc R U . . .
C16 C 1.3816(7) 1.1676(6) 1.0953(4) 0.079(2) Uani 1 1 d . U . . .
H16A H 1.356153 1.210306 1.087789 0.095 Uiso 1 1 calc R U . . .
H16B H 1.446104 1.184177 1.085679 0.095 Uiso 1 1 calc R U . . .
C17 C 1.2987(7) 1.0808(6) 1.0508(4) 0.0699(19) Uani 1 1 d . U . . .
H17A H 1.235045 1.066004 1.061292 0.084 Uiso 1 1 calc R U . . .
H17B H 1.280444 1.082534 1.002598 0.084 Uiso 1 1 calc R U . . .
C18 C 0.8566(6) 0.6059(6) 0.8461(4) 0.0618(17) Uani 1 1 d . U . . .
C19 C 0.9416(6) 0.6125(6) 0.9076(4) 0.0633(16) Uani 1 1 d . U . . .
C20 C 0.9625(6) 0.6631(6) 0.9679(4) 0.0676(17) Uani 1 1 d . U . . .
H20 H 0.923802 0.693674 0.969209 0.081 Uiso 1 1 calc R U . . .
C21 C 1.1028(7) 0.6324(6) 1.0274(4) 0.0662(17) Uani 1 1 d . U . . .
C22 C 1.1258(8) 0.8083(7) 1.0886(5) 0.085(3) Uani 1 1 d . U . . .
H22A H 1.134742 0.848242 1.127640 0.127 Uiso 1 1 calc R U . . .
H22B H 1.100272 0.824601 1.046882 0.127 Uiso 1 1 calc R U . . .
H22C H 1.192847 0.808689 1.093843 0.127 Uiso 1 1 calc R U . . .
C23 C 1.0841(8) 0.6968(7) 1.1440(5) 0.084(2) Uani 1 1 d . U . . .
H23A H 1.028554 0.640196 1.138013 0.101 Uiso 1 1 calc R U . . .
H23B H 1.095671 0.734496 1.185967 0.101 Uiso 1 1 calc R U . . .
C24 C 1.1732(7) 0.6389(6) 1.0907(4) 0.0667(16) Uani 1 1 d . U . . .
C25 C 1.2363(7) 0.5994(7) 1.0975(4) 0.0768(18) Uani 1 1 d . U . . .
C26 C 1.2135(7) 0.5473(6) 1.0340(4) 0.0670(18) Uani 1 1 d . U . . .
C27 C 1.1400(7) 0.5313(6) 0.9714(4) 0.0662(17) Uani 1 1 d . U . . .
H27 H 1.132128 0.494261 0.932720 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0759(7) 0.5729(6) 0.9671(4) 0.0662(16) Uani 1 1 d . U . . .
C29 C 1.0059(6) 0.5690(6) 0.9049(4) 0.0584(14) Uani 1 1 d . U . . .
C30 C 1.2964(7) 0.6113(7) 1.2185(4) 0.077(2) Uani 1 1 d . U . . .
H30A H 1.293592 0.560482 1.234169 0.092 Uiso 1 1 calc R U . . .
H30B H 1.230463 0.614188 1.213342 0.092 Uiso 1 1 calc R U . . .
C31 C 1.3897(7) 0.6904(7) 1.2697(5) 0.089(2) Uani 1 1 d . U . . .
H31A H 1.396374 0.740609 1.251974 0.107 Uiso 1 1 calc R U . . .
H31B H 1.380268 0.698712 1.313292 0.107 Uiso 1 1 calc R U . . .
C32 C 1.5678(10) 0.7712(9) 1.3219(6) 0.153(5) Uani 1 1 d . U . . .
H32A H 1.628008 0.768746 1.354220 0.229 Uiso 1 1 calc R U . . .
H32B H 1.538108 0.797383 1.346702 0.229 Uiso 1 1 calc R U . . .
H32C H 1.590046 0.804514 1.290972 0.229 Uiso 1 1 calc R U . . .
C33 C 1.4897(8) 0.6474(8) 1.2083(5) 0.108(3) Uani 1 1 d . U . . .
H33A H 1.533223 0.698156 1.197154 0.130 Uiso 1 1 calc R U . . .
H33B H 1.528573 0.613597 1.216508 0.130 Uiso 1 1 calc R U . . .
C34 C 1.4082(7) 0.6052(7) 1.1561(4) 0.087(2) Uani 1 1 d . U . . .
H34A H 1.395129 0.545724 1.149293 0.104 Uiso 1 1 calc R U . . .
H34B H 1.422799 0.624131 1.116756 0.104 Uiso 1 1 calc R U . . .
C35 C 0.9009(5) 0.6354(5) 0.6135(4) 0.0445(15) Uani 1 1 d . U . . .
C36 C 0.8881(6) 0.5641(5) 0.5625(3) 0.0475(14) Uani 1 1 d . U . . .
C37 C 0.8309(5) 0.5546(5) 0.4957(3) 0.0465(15) Uani 1 1 d . U . . .
H37 H 0.808877 0.595836 0.483589 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6299(6) 0.4281(5) 0.3770(4) 0.0506(19) Uani 1 1 d . U . . .
H38A H 0.582322 0.442411 0.343691 0.076 Uiso 1 1 calc R U . . .
H38B H 0.627360 0.442209 0.421771 0.076 Uiso 1 1 calc R U . . .
H38C H 0.608930 0.367834 0.363550 0.076 Uiso 1 1 calc R U . . .
C39 C 0.7609(6) 0.4330(5) 0.3359(3) 0.0489(16) Uani 1 1 d . U . . .
H39A H 0.834806 0.467936 0.343157 0.059 Uiso 1 1 calc R U . . .
H39B H 0.718195 0.427677 0.288657 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8121(5) 0.3602(5) 0.4074(3) 0.0428(13) Uani 1 1 d . U . . .
C41 C 0.8392(6) 0.2965(5) 0.4181(4) 0.0519(14) Uani 1 1 d . U . . .
C42 C 0.9142(6) 0.3101(5) 0.4894(4) 0.0490(15) Uani 1 1 d . U . . .
C43 C 0.9426(6) 0.3772(5) 0.5407(4) 0.0481(14) Uani 1 1 d . U . . .
H43 H 0.986416 0.382676 0.585286 0.058 Uiso 1 1 calc R U . . .
C44 C 0.9073(6) 0.4380(5) 0.5279(4) 0.0480(13) Uani 1 1 d . U . . .
C45 C 0.9318(6) 0.5086(5) 0.5815(4) 0.0492(14) Uani 1 1 d . U . . .
C46 C 0.8405(5) 0.4267(5) 0.4607(3) 0.0424(13) Uani 1 1 d . U . . .
C47 C 0.7849(6) 0.1390(5) 0.3839(4) 0.0604(17) Uani 1 1 d . U . . .
H47A H 0.851836 0.135736 0.399325 0.073 Uiso 1 1 calc R U . . .
H47B H 0.757517 0.132671 0.420773 0.073 Uiso 1 1 calc R U . . .
C48 C 0.7120(6) 0.0725(6) 0.3243(4) 0.0633(19) Uani 1 1 d . U . . .
H48A H 0.702163 0.017671 0.334453 0.076 Uiso 1 1 calc R U . . .
H48B H 0.643720 0.073577 0.310778 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6755(8) 0.0105(6) 0.2081(4) 0.086(3) Uani 1 1 d . U . . .
H49A H 0.668769 -0.042869 0.219039 0.129 Uiso 1 1 calc R U . . .
H49B H 0.702993 0.017979 0.171827 0.129 Uiso 1 1 calc R U . . .
H49C H 0.606971 0.009885 0.192962 0.129 Uiso 1 1 calc R U . . .
C50 C 0.7603(7) 0.1557(6) 0.2517(4) 0.0643(19) Uani 1 1 d . U . . .
H50A H 0.691300 0.155255 0.234000 0.077 Uiso 1 1 calc R U . . .
H50B H 0.787593 0.159611 0.214776 0.077 Uiso 1 1 calc R U . . .
C51 C 0.8353(6) 0.2345(5) 0.3119(4) 0.0531(16) Uani 1 1 d . U . . .
H51A H 0.907601 0.241550 0.324755 0.064 Uiso 1 1 calc R U . . .
H51B H 0.833667 0.285358 0.298485 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8823(6) 0.3364(6) 0.6876(4) 0.0540(15) Uani 1 1 d . U . . .
C53 C 0.7877(6) 0.3297(5) 0.6269(4) 0.0537(15) Uani 1 1 d . U . . .
C54 C 0.7482(6) 0.2616(5) 0.5734(4) 0.0552(15) Uani 1 1 d . U . . .
H54 H 0.783075 0.227388 0.574255 0.066 Uiso 1 1 calc R U . . .
C55 C 0.5572(8) 0.0963(6) 0.4846(4) 0.079(3) Uani 1 1 d . U . . .
H55A H 0.494190 0.100186 0.484721 0.118 Uiso 1 1 calc R U . . .
H55B H 0.596203 0.094103 0.529764 0.118 Uiso 1 1 calc R U . . .
H55C H 0.537475 0.045182 0.451129 0.118 Uiso 1 1 calc R U . . .
C56 C 0.5662(6) 0.1820(6) 0.4024(4) 0.0565(16) Uani 1 1 d . U . . .
H56A H 0.617283 0.229990 0.392827 0.068 Uiso 1 1 calc R U . . .
H56B H 0.537327 0.131783 0.364641 0.068 Uiso 1 1 calc R U . . .
C57 C 0.5177(6) 0.2690(6) 0.4585(4) 0.0566(16) Uani 1 1 d . U . . .
C58 C 0.4609(6) 0.3136(5) 0.4548(4) 0.0545(15) Uani 1 1 d . U . . .
C59 C 0.5012(6) 0.3813(5) 0.5130(4) 0.0522(16) Uani 1 1 d . U . . .
C60 C 0.5946(6) 0.4078(6) 0.5644(4) 0.0552(16) Uani 1 1 d . U . . .
H60 H 0.620815 0.457500 0.598859 0.066 Uiso 1 1 calc R U . . .
C61 C 0.6504(6) 0.3646(5) 0.5673(4) 0.0541(15) Uani 1 1 d . U . . .
C62 C 0.7483(6) 0.3901(6) 0.6236(4) 0.0528(14) Uani 1 1 d . U . . .
C63 C 0.6097(6) 0.2924(5) 0.5140(4) 0.0549(15) Uani 1 1 d . U . . .
C64 C 0.3427(6) 0.3554(6) 0.3792(4) 0.0597(18) Uani 1 1 d . U . . .
H64A H 0.404552 0.402641 0.377914 0.072 Uiso 1 1 calc R U . . .
H64B H 0.318471 0.376836 0.411931 0.072 Uiso 1 1 calc R U . . .
C65 C 0.2508(6) 0.3142(6) 0.3044(4) 0.0616(19) Uani 1 1 d . U . . .
H65A H 0.228239 0.356285 0.288930 0.074 Uiso 1 1 calc R U . . .
H65B H 0.276424 0.295088 0.271508 0.074 Uiso 1 1 calc R U . . .
C66 C 0.0787(7) 0.2052(6) 0.2384(4) 0.085(3) Uani 1 1 d . U . . .
H66A H 0.071838 0.249645 0.217173 0.128 Uiso 1 1 calc R U . . .
H66B H 0.012905 0.170279 0.242866 0.128 Uiso 1 1 calc R U . . .
H66C H 0.095428 0.170248 0.210157 0.128 Uiso 1 1 calc R U . . .
C67 C 0.1954(6) 0.1723(6) 0.3338(4) 0.0615(18) Uani 1 1 d . U . . .
H67A H 0.134511 0.126586 0.337608 0.074 Uiso 1 1 calc R U . . .
H67B H 0.217938 0.148090 0.301447 0.074 Uiso 1 1 calc R U . . .
C68 C 0.2799(6) 0.2133(6) 0.3998(4) 0.0587(17) Uani 1 1 d . U . . .
H68A H 0.253063 0.231888 0.432100 0.070 Uiso 1 1 calc R U . . .
H68B H 0.302714 0.171763 0.416246 0.070 Uiso 1 1 calc R U . . .
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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y O3 71.81(17) . . ?
O1 Y O5 141.51(17) . . ?
O1 Y O7 79.69(19) . . ?
O1 Y O9 113.98(19) . . ?
O1 Y O11 72.07(16) . . ?
O1 Y O13 78.8(2) . . ?
O1 Y O15 142.00(17) . . ?
O5 Y O3 76.97(17) . . ?
O5 Y O7 71.62(18) . . ?
O5 Y O9 79.49(17) . . ?
O5 Y O11 143.81(16) . . ?
O5 Y O15 74.57(17) . . ?
O7 Y O3 76.8(2) . . ?
O7 Y O11 142.56(18) . . ?
O9 Y O3 77.27(18) . . ?
O9 Y O7 144.67(17) . . ?
O9 Y O11 71.29(16) . . ?
O9 Y O15 77.11(18) . . ?
O11 Y O3 115.45(19) . . ?
O13 Y O3 140.84(18) . . ?
O13 Y O5 115.1(2) . . ?
O13 Y O7 72.9(2) . . ?
O13 Y O9 139.76(17) . . ?
O13 Y O11 77.77(19) . . ?
O13 Y O15 71.92(18) . . ?
O15 Y O3 144.53(17) . . ?
O15 Y O7 113.0(2) . . ?
O15 Y O11 78.41(16) . . ?
C1 O1 Y 138.7(5) . . ?
C12 O3 Y 133.1(5) . . ?
C6 O4 C5 111.2(6) . . ?
C18 O5 Y 139.2(5) . . ?
C29 O7 Y 128.5(6) . . ?
C24 O8 C23 109.9(6) . . ?
C35 O9 Y 139.9(5) . . ?
C45 O11 Y 129.0(4) . . ?
C40 O12 C39 107.5(5) . . ?
C52 O13 Y 140.4(5) . . ?
C62 O15 Y 131.3(4) . . ?
C57 O16 C56 112.4(6) . . ?
C3 N1 N2 118.6(7) . . ?
C3 N1 C11 121.0(7) . . ?
C11 N1 N2 120.2(6) . . ?
N1 N2 C4 106.2(8) . . ?
N1 N2 C5 107.6(7) . . ?
C4 N2 C5 114.9(7) . . ?
C7 N3 C13 112.7(8) . . ?
C17 N3 C7 124.2(7) . . ?
C17 N3 C13 114.2(7) . . ?
C14 N4 C15 104.8(7) . . ?
C14 N4 C16 107.6(7) . . ?
C16 N4 C15 107.6(9) . . ?
C20 N5 N6 114.7(7) . . ?
C20 N5 C21 123.0(7) . . ?
C21 N5 N6 121.8(6) . . ?
N5 N6 C23 107.0(7) . . ?
C22 N6 N5 110.6(7) . . ?
C22 N6 C23 115.6(8) . . ?
C25 N7 C30 120.9(8) . . ?
C25 N7 C34 123.5(8) . . ?
C30 N7 C34 115.2(7) . . ?
C31 N8 C32 98.4(9) . . ?
C31 N8 C33 112.5(8) . . ?
C32 N8 C33 114.6(10) . . ?
C37 N9 N10 117.8(6) . . ?
C37 N9 C46 123.1(6) . . ?
C46 N9 N10 118.9(5) . . ?
C38 N10 N9 108.5(6) . . ?
C39 N10 N9 105.3(5) . . ?
C39 N10 C38 113.9(6) . . ?
C41 N11 C47 123.7(7) . . ?
C41 N11 C51 115.7(7) . . ?
C51 N11 C47 112.5(6) . . ?
C48 N12 C49 111.8(8) . . ?
C50 N12 C48 111.9(7) . . ?
C50 N12 C49 108.3(7) . . ?
C54 N13 N14 118.1(6) . . ?
C54 N13 C63 121.7(6) . . ?
C63 N13 N14 120.2(6) . . ?
N13 N14 C56 106.3(6) . . ?
C55 N14 N13 111.9(7) . . ?
C55 N14 C56 115.4(7) . . ?
C58 N15 C64 113.7(6) . . ?
C58 N15 C68 117.2(7) . . ?
C68 N15 C64 112.2(6) . . ?
C65 N16 H16 108.8 . . ?
C65 N16 C66 108.6(7) . . ?
C65 N16 C67 113.8(6) . . ?
C66 N16 H16 108.8 . . ?
C66 N16 C67 108.0(6) . . ?
C67 N16 H16 108.8 . . ?
O1 C1 O2 123.9(8) . . ?
O1 C1 C2 116.9(8) . . ?
O2 C1 C2 119.1(7) . . ?
C3 C2 C1 111.8(7) . . ?
C12 C2 C1 125.9(7) . . ?
C12 C2 C3 122.3(8) . . ?
N1 C3 C2 121.2(8) . . ?
N1 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
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 109.1 . . ?
O4 C5 H5B 109.1 . . ?
N2 C5 O4 112.6(8) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O4 C6 C11 119.4(7) . . ?
C7 C6 O4 118.8(7) . . ?
C7 C6 C11 121.8(8) . . ?
N3 C7 C8 122.6(7) . . ?
C6 C7 N3 121.2(7) . . ?
C6 C7 C8 115.9(7) . . ?
F1 C8 C7 117.6(7) . . ?
F1 C8 C9 119.4(7) . . ?
C9 C8 C7 122.2(8) . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124.4(8) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 113.2(7) . . ?
C9 C10 C12 125.4(7) . . ?
C12 C10 C11 120.9(8) . . ?
N1 C11 C6 120.4(7) . . ?
N1 C11 C10 117.7(7) . . ?
C6 C11 C10 121.7(8) . . ?
O3 C12 C2 124.6(7) . . ?
O3 C12 C10 119.1(7) . . ?
C2 C12 C10 116.2(7) . . ?
N3 C13 H13A 110.6 . . ?
N3 C13 H13B 110.6 . . ?
N3 C13 C14 105.6(8) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
N4 C14 C13 107.6(7) . . ?
N4 C14 H14A 110.2 . . ?
N4 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
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 110.8 . . ?
N4 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 N4 104.5(8) . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
N3 C17 C16 112.5(7) . . ?
N3 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O5 C18 C19 118.0(7) . . ?
O6 C18 O5 123.0(8) . . ?
O6 C18 C19 118.1(7) . . ?
C20 C19 C18 118.4(8) . . ?
C20 C19 C29 119.4(7) . . ?
C29 C19 C18 122.2(7) . . ?
N5 C20 C19 120.9(8) . . ?
N5 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
N5 C21 C24 118.2(7) . . ?
N5 C21 C28 116.8(7) . . ?
C24 C21 C28 123.1(8) . . ?
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 110.8 . . ?
O8 C23 H23B 110.8 . . ?
N6 C23 O8 104.9(7) . . ?
N6 C23 H23A 110.8 . . ?
N6 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
O8 C24 C21 121.2(8) . . ?
O8 C24 C25 116.1(7) . . ?
C25 C24 C21 122.3(8) . . ?
N7 C25 C24 126.3(8) . . ?
N7 C25 C26 122.3(9) . . ?
C24 C25 C26 111.3(8) . . ?
C25 C26 F2 116.4(7) . . ?
C27 C26 F2 113.1(7) . . ?
C27 C26 C25 130.1(9) . . ?
C26 C27 H27 121.8 . . ?
C26 C27 C28 116.5(8) . . ?
C28 C27 H27 121.8 . . ?
C21 C28 C27 115.6(7) . . ?
C29 C28 C21 121.2(8) . . ?
C29 C28 C27 121.9(7) . . ?
O7 C29 C19 123.1(7) . . ?
O7 C29 C28 119.6(8) . . ?
C28 C29 C19 116.7(7) . . ?
N7 C30 H30A 110.3 . . ?
N7 C30 H30B 110.3 . . ?
N7 C30 C31 106.9(9) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
N8 C31 C30 107.1(8) . . ?
N8 C31 H31A 110.3 . . ?
N8 C31 H31B 110.3 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
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 107.2 . . ?
N8 C33 H33B 107.2 . . ?
H33A C33 H33B 106.9 . . ?
C34 C33 N8 120.3(10) . . ?
C34 C33 H33A 107.2 . . ?
C34 C33 H33B 107.2 . . ?
N7 C34 H34A 107.7 . . ?
N7 C34 H34B 107.7 . . ?
C33 C34 N7 118.4(9) . . ?
C33 C34 H34A 107.7 . . ?
C33 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
O9 C35 C36 117.8(7) . . ?
O10 C35 O9 122.3(6) . . ?
O10 C35 C36 119.9(7) . . ?
C37 C36 C35 116.4(7) . . ?
C37 C36 C45 121.4(7) . . ?
C45 C36 C35 122.3(6) . . ?
N9 C37 C36 120.4(7) . . ?
N9 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
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 108.6 . . ?
O12 C39 H39B 108.6 . . ?
N10 C39 O12 114.6(7) . . ?
N10 C39 H39A 108.6 . . ?
N10 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
O12 C40 C41 116.8(6) . . ?
O12 C40 C46 121.5(6) . . ?
C41 C40 C46 121.4(7) . . ?
N11 C41 C42 120.3(7) . . ?
C40 C41 N11 124.0(7) . . ?
C40 C41 C42 115.7(6) . . ?
F3 C42 C41 118.0(6) . . ?
F3 C42 C43 120.7(7) . . ?
C43 C42 C41 121.3(7) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(7) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 122.4(7) . . ?
C43 C44 C46 118.0(6) . . ?
C46 C44 C45 119.5(7) . . ?
O11 C45 C36 125.4(7) . . ?
O11 C45 C44 117.5(7) . . ?
C36 C45 C44 117.0(6) . . ?
N9 C46 C44 118.2(6) . . ?
C40 C46 N9 119.0(6) . . ?
C40 C46 C44 122.8(7) . . ?
N11 C47 H47A 109.6 . . ?
N11 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 N11 110.2(7) . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
N12 C48 C47 111.1(8) . . ?
N12 C48 H48A 109.4 . . ?
N12 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
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 108.9 . . ?
N12 C50 H50B 108.9 . . ?
N12 C50 C51 113.2(7) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
N11 C51 C50 108.8(7) . . ?
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 113.5(7) . . ?
O14 C52 O13 129.6(7) . . ?
O14 C52 C53 116.8(7) . . ?
C54 C53 C52 113.7(7) . . ?
C54 C53 C62 121.4(7) . . ?
C62 C53 C52 124.8(7) . . ?
N13 C54 C53 121.2(7) . . ?
N13 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
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 N14 109.4(6) . . ?
O16 C56 H56A 109.8 . . ?
O16 C56 H56B 109.8 . . ?
N14 C56 H56A 109.8 . . ?
N14 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O16 C57 C58 119.0(7) . . ?
O16 C57 C63 119.7(7) . . ?
C58 C57 C63 121.3(7) . . ?
N15 C58 C57 118.0(7) . . ?
N15 C58 C59 127.3(7) . . ?
C57 C58 C59 114.5(7) . . ?
F4 C59 C58 117.8(6) . . ?
C60 C59 F4 118.3(7) . . ?
C60 C59 C58 123.8(7) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(7) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 121.6(7) . . ?
C60 C61 C63 117.6(7) . . ?
C63 C61 C62 120.8(7) . . ?
O15 C62 C53 124.9(7) . . ?
O15 C62 C61 119.9(7) . . ?
C53 C62 C61 115.0(7) . . ?
N13 C63 C57 120.0(7) . . ?
N13 C63 C61 118.5(7) . . ?
C57 C63 C61 121.4(7) . . ?
N15 C64 H64A 110.5 . . ?
N15 C64 H64B 110.5 . . ?
N15 C64 C65 106.4(6) . . ?
H64A C64 H64B 108.6 . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
N16 C65 C64 108.1(7) . . ?
N16 C65 H65A 110.1 . . ?
N16 C65 H65B 110.1 . . ?
C64 C65 H65A 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
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 110.6 . . ?
N16 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 N16 105.9(6) . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
N15 C68 C67 114.3(8) . . ?
N15 C68 H68A 108.7 . . ?
N15 C68 H68B 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
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
Y O1 2.292(5) . ?
Y O3 2.384(5) . ?
Y O5 2.319(5) . ?
Y O7 2.343(6) . ?
Y O9 2.334(5) . ?
Y O11 2.363(5) . ?
Y O13 2.295(6) . ?
Y O15 2.339(5) . ?
F1 C8 1.352(9) . ?
F2 C26 1.436(10) . ?
F3 C42 1.305(8) . ?
F4 C59 1.382(8) . ?
O1 C1 1.253(9) . ?
O2 C1 1.263(9) . ?
O3 C12 1.251(8) . ?
O4 C5 1.508(10) . ?
O4 C6 1.391(9) . ?
O5 C18 1.272(9) . ?
O6 C18 1.240(9) . ?
O7 C29 1.238(8) . ?
O8 C23 1.625(11) . ?
O8 C24 1.350(9) . ?
O9 C35 1.281(8) . ?
O10 C35 1.272(9) . ?
O11 C45 1.265(8) . ?
O12 C39 1.442(9) . ?
O12 C40 1.364(8) . ?
O13 C52 1.292(9) . ?
O14 C52 1.199(9) . ?
O15 C62 1.279(8) . ?
O16 C56 1.456(9) . ?
O16 C57 1.354(8) . ?
N1 N2 1.416(9) . ?
N1 C3 1.342(10) . ?
N1 C11 1.392(10) . ?
N2 C4 1.422(12) . ?
N2 C5 1.431(11) . ?
N3 C7 1.401(10) . ?
N3 C13 1.509(11) . ?
N3 C17 1.381(10) . ?
N4 C14 1.491(11) . ?
N4 C15 1.563(12) . ?
N4 C16 1.557(12) . ?
N5 N6 1.449(9) . ?
N5 C20 1.360(10) . ?
N5 C21 1.387(10) . ?
N6 C22 1.356(12) . ?
N6 C23 1.469(12) . ?
N7 C25 1.331(11) . ?
N7 C30 1.453(11) . ?
N7 C34 1.471(12) . ?
N8 C31 1.448(13) . ?
N8 C32 1.598(14) . ?
N8 C33 1.615(13) . ?
N9 N10 1.451(8) . ?
N9 C37 1.344(9) . ?
N9 C46 1.397(9) . ?
N10 C38 1.429(10) . ?
N10 C39 1.395(8) . ?
N11 C41 1.384(9) . ?
N11 C47 1.517(11) . ?
N11 C51 1.446(10) . ?
N12 C48 1.431(11) . ?
N12 C49 1.485(9) . ?
N12 C50 1.385(11) . ?
N13 N14 1.434(8) . ?
N13 C54 1.353(9) . ?
N13 C63 1.387(9) . ?
N14 C55 1.391(11) . ?
N14 C56 1.501(10) . ?
N15 C58 1.369(9) . ?
N15 C64 1.531(10) . ?
N15 C68 1.451(11) . ?
N16 H16 1.0000 . ?
N16 C65 1.422(11) . ?
N16 C66 1.527(9) . ?
N16 C67 1.621(11) . ?
C1 C2 1.527(11) . ?
C2 C3 1.416(10) . ?
C2 C12 1.368(11) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.352(11) . ?
C6 C11 1.413(11) . ?
C7 C8 1.419(11) . ?
C8 C9 1.355(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(10) . ?
C10 C11 1.453(11) . ?
C10 C12 1.438(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.565(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.487(11) . ?
C19 C20 1.368(10) . ?
C19 C29 1.474(11) . ?
C20 H20 0.9500 . ?
C21 C24 1.403(11) . ?
C21 C28 1.422(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.378(12) . ?
C25 C26 1.425(11) . ?
C26 C27 1.369(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.424(11) . ?
C28 C29 1.399(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.535(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.260(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(10) . ?
C36 C37 1.378(10) . ?
C36 C45 1.422(10) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.373(10) . ?
C40 C46 1.387(9) . ?
C41 C42 1.524(10) . ?
C42 C43 1.368(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(10) . ?
C44 C45 1.458(10) . ?
C44 C46 1.422(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.434(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.553(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.562(10) . ?
C53 C54 1.372(10) . ?
C53 C62 1.423(11) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.376(10) . ?
C57 C63 1.395(10) . ?
C58 C59 1.428(10) . ?
C59 C60 1.359(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.342(10) . ?
C61 C62 1.454(10) . ?
C61 C63 1.414(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.621(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.453(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
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
Y O1 C1 O2 152.8(7) . . . . ?
Y O1 C1 C2 -28.9(14) . . . . ?
Y O3 C12 C2 19.9(14) . . . . ?
Y O3 C12 C10 -158.8(6) . . . . ?
Y O5 C18 O6 167.8(6) . . . . ?
Y O5 C18 C19 -1.4(14) . . . . ?
Y O7 C29 C19 44.3(12) . . . . ?
Y O7 C29 C28 -144.5(7) . . . . ?
Y O9 C35 O10 178.3(5) . . . . ?
Y O9 C35 C36 -1.5(11) . . . . ?
Y O11 C45 C36 39.4(12) . . . . ?
Y O11 C45 C44 -136.4(6) . . . . ?
Y O13 C52 O14 153.6(8) . . . . ?
Y O13 C52 C53 -26.3(12) . . . . ?
Y O15 C62 C53 26.9(13) . . . . ?
Y O15 C62 C61 -158.0(6) . . . . ?
F1 C8 C9 C10 -172.4(9) . . . . ?
F2 C26 C27 C28 172.7(8) . . . . ?
F3 C42 C43 C44 176.8(7) . . . . ?
F4 C59 C60 C61 175.6(8) . . . . ?
O1 C1 C2 C3 -179.4(8) . . . . ?
O1 C1 C2 C12 1.8(14) . . . . ?
O2 C1 C2 C3 -1.0(13) . . . . ?
O2 C1 C2 C12 -179.9(9) . . . . ?
O4 C6 C7 N3 -1.3(15) . . . . ?
O4 C6 C7 C8 171.9(9) . . . . ?
O4 C6 C11 N1 6.4(15) . . . . ?
O4 C6 C11 C10 -178.8(9) . . . . ?
O5 C18 C19 C20 158.0(9) . . . . ?
O5 C18 C19 C29 -19.6(14) . . . . ?
O6 C18 C19 C20 -11.7(14) . . . . ?
O6 C18 C19 C29 170.6(9) . . . . ?
O8 C24 C25 N7 1.2(16) . . . . ?
O8 C24 C25 C26 -177.6(9) . . . . ?
O9 C35 C36 C37 160.6(7) . . . . ?
O9 C35 C36 C45 -19.0(11) . . . . ?
O10 C35 C36 C37 -19.1(11) . . . . ?
O10 C35 C36 C45 161.2(7) . . . . ?
O12 C40 C41 N11 -1.7(12) . . . . ?
O12 C40 C41 C42 178.4(7) . . . . ?
O12 C40 C46 N9 -3.5(11) . . . . ?
O12 C40 C46 C44 179.5(7) . . . . ?
O13 C52 C53 C54 169.1(8) . . . . ?
O13 C52 C53 C62 -6.9(13) . . . . ?
O14 C52 C53 C54 -10.8(12) . . . . ?
O14 C52 C53 C62 173.3(9) . . . . ?
O16 C57 C58 N15 1.3(13) . . . . ?
O16 C57 C58 C59 176.1(8) . . . . ?
O16 C57 C63 N13 -4.8(13) . . . . ?
O16 C57 C63 C61 178.4(8) . . . . ?
N1 N2 C5 O4 60.6(9) . . . . ?
N2 N1 C3 C2 -179.8(9) . . . . ?
N2 N1 C11 C6 2.1(14) . . . . ?
N2 N1 C11 C10 -172.9(8) . . . . ?
N3 C7 C8 F1 -8.0(15) . . . . ?
N3 C7 C8 C9 -177.5(9) . . . . ?
N3 C13 C14 N4 60.5(9) . . . . ?
N4 C16 C17 N3 -60.3(10) . . . . ?
N5 N6 C23 O8 61.8(8) . . . . ?
N5 C21 C24 O8 -11.7(15) . . . . ?
N5 C21 C24 C25 176.2(9) . . . . ?
N5 C21 C28 C27 -176.2(9) . . . . ?
N5 C21 C28 C29 16.5(14) . . . . ?
N6 N5 C20 C19 176.3(8) . . . . ?
N6 N5 C21 C24 13.5(14) . . . . ?
N6 N5 C21 C28 178.2(8) . . . . ?
N7 C25 C26 F2 8.2(15) . . . . ?
N7 C25 C26 C27 179.9(11) . . . . ?
N7 C30 C31 N8 -65.3(10) . . . . ?
N8 C33 C34 N7 19.6(18) . . . . ?
N9 N10 C39 O12 63.8(7) . . . . ?
N10 N9 C37 C36 171.5(7) . . . . ?
N10 N9 C46 C40 5.8(10) . . . . ?
N10 N9 C46 C44 -177.0(7) . . . . ?
N11 C41 C42 F3 6.9(11) . . . . ?
N11 C41 C42 C43 -173.0(8) . . . . ?
N11 C47 C48 N12 57.9(9) . . . . ?
N12 C50 C51 N11 -51.5(9) . . . . ?
N13 N14 C56 O16 -60.7(8) . . . . ?
N14 N13 C54 C53 -175.1(8) . . . . ?
N14 N13 C63 C57 0.3(13) . . . . ?
N14 N13 C63 C61 177.2(7) . . . . ?
N15 C58 C59 F4 -0.9(14) . . . . ?
N15 C58 C59 C60 -177.5(9) . . . . ?
N15 C64 C65 N16 57.7(8) . . . . ?
N16 C67 C68 N15 -55.8(8) . . . . ?
C1 C2 C3 N1 173.9(8) . . . . ?
C1 C2 C12 O3 0.6(16) . . . . ?
C1 C2 C12 C10 179.4(9) . . . . ?
C3 N1 N2 C4 -85.7(10) . . . . ?
C3 N1 N2 C5 150.8(8) . . . . ?
C3 N1 C11 C6 176.1(9) . . . . ?
C3 N1 C11 C10 1.1(14) . . . . ?
C3 C2 C12 O3 -178.1(9) . . . . ?
C3 C2 C12 C10 0.6(14) . . . . ?
C4 N2 C5 O4 -57.4(9) . . . . ?
C5 O4 C6 C7 -162.0(9) . . . . ?
C5 O4 C6 C11 18.4(12) . . . . ?
C6 O4 C5 N2 -53.7(10) . . . . ?
C6 C7 C8 F1 178.9(9) . . . . ?
C6 C7 C8 C9 9.4(15) . . . . ?
C7 N3 C13 C14 153.2(7) . . . . ?
C7 N3 C17 C16 -154.6(9) . . . . ?
C7 C6 C11 N1 -173.2(10) . . . . ?
C7 C6 C11 C10 1.6(16) . . . . ?
C7 C8 C9 C10 -3.0(16) . . . . ?
C8 C9 C10 C11 -4.0(14) . . . . ?
C8 C9 C10 C12 -176.3(9) . . . . ?
C9 C10 C11 N1 179.7(9) . . . . ?
C9 C10 C11 C6 4.8(14) . . . . ?
C9 C10 C12 O3 -2.8(15) . . . . ?
C9 C10 C12 C2 178.4(9) . . . . ?
C11 N1 N2 C4 88.4(10) . . . . ?
C11 N1 N2 C5 -35.1(11) . . . . ?
C11 N1 C3 C2 6.1(14) . . . . ?
C11 C6 C7 N3 178.3(9) . . . . ?
C11 C6 C7 C8 -8.5(15) . . . . ?
C11 C10 C12 O3 -174.6(9) . . . . ?
C11 C10 C12 C2 6.6(14) . . . . ?
C12 C2 C3 N1 -7.2(15) . . . . ?
C12 C10 C11 N1 -7.6(14) . . . . ?
C12 C10 C11 C6 177.5(9) . . . . ?
C13 N3 C7 C6 -64.7(12) . . . . ?
C13 N3 C7 C8 122.5(10) . . . . ?
C13 N3 C17 C16 60.6(11) . . . . ?
C14 N4 C16 C17 63.9(9) . . . . ?
C15 N4 C14 C13 178.5(9) . . . . ?
C15 N4 C16 C17 176.3(7) . . . . ?
C16 N4 C14 C13 -67.2(10) . . . . ?
C17 N3 C7 C6 150.0(10) . . . . ?
C17 N3 C7 C8 -22.7(15) . . . . ?
C17 N3 C13 C14 -57.9(9) . . . . ?
C18 C19 C20 N5 178.7(9) . . . . ?
C18 C19 C29 O7 -2.1(15) . . . . ?
C18 C19 C29 C28 -173.5(9) . . . . ?
C20 N5 N6 C22 -87.0(10) . . . . ?
C20 N5 N6 C23 146.3(8) . . . . ?
C20 N5 C21 C24 -175.6(9) . . . . ?
C20 N5 C21 C28 -10.9(14) . . . . ?
C20 C19 C29 O7 -179.7(9) . . . . ?
C20 C19 C29 C28 8.9(14) . . . . ?
C21 N5 N6 C22 84.6(10) . . . . ?
C21 N5 N6 C23 -42.1(11) . . . . ?
C21 N5 C20 C19 4.8(15) . . . . ?
C21 C24 C25 N7 173.7(10) . . . . ?
C21 C24 C25 C26 -5.1(15) . . . . ?
C21 C28 C29 O7 172.7(9) . . . . ?
C21 C28 C29 C19 -15.5(14) . . . . ?
C22 N6 C23 O8 -61.9(9) . . . . ?
C23 O8 C24 C21 35.8(12) . . . . ?
C23 O8 C24 C25 -151.6(9) . . . . ?
C24 O8 C23 N6 -62.1(10) . . . . ?
C24 C21 C28 C27 -12.3(14) . . . . ?
C24 C21 C28 C29 -179.5(10) . . . . ?
C24 C25 C26 F2 -173.0(9) . . . . ?
C24 C25 C26 C27 -1.3(16) . . . . ?
C25 N7 C30 C31 -127.8(10) . . . . ?
C25 N7 C34 C33 149.8(12) . . . . ?
C25 C26 C27 C28 0.8(17) . . . . ?
C26 C27 C28 C21 5.8(13) . . . . ?
C26 C27 C28 C29 172.9(9) . . . . ?
C27 C28 C29 O7 6.3(15) . . . . ?
C27 C28 C29 C19 178.0(9) . . . . ?
C28 C21 C24 O8 -175.4(9) . . . . ?
C28 C21 C24 C25 12.5(16) . . . . ?
C29 C19 C20 N5 -3.6(15) . . . . ?
C30 N7 C25 C24 41.3(17) . . . . ?
C30 N7 C25 C26 -140.1(10) . . . . ?
C30 N7 C34 C33 -37.0(15) . . . . ?
C31 N8 C33 C34 -28.7(17) . . . . ?
C32 N8 C31 C30 170.4(9) . . . . ?
C32 N8 C33 C34 -140.0(13) . . . . ?
C33 N8 C31 C30 49.3(12) . . . . ?
C34 N7 C25 C24 -145.9(11) . . . . ?
C34 N7 C25 C26 32.8(16) . . . . ?
C34 N7 C30 C31 58.8(11) . . . . ?
C35 C36 C37 N9 -172.9(7) . . . . ?
C35 C36 C45 O11 -0.3(13) . . . . ?
C35 C36 C45 C44 175.5(7) . . . . ?
C37 N9 N10 C38 -86.9(8) . . . . ?
C37 N9 N10 C39 150.9(7) . . . . ?
C37 N9 C46 C40 -178.9(7) . . . . ?
C37 N9 C46 C44 -1.8(11) . . . . ?
C37 C36 C45 O11 -179.9(8) . . . . ?
C37 C36 C45 C44 -4.2(12) . . . . ?
C38 N10 C39 O12 -54.9(8) . . . . ?
C39 O12 C40 C41 -158.0(7) . . . . ?
C39 O12 C40 C46 28.6(9) . . . . ?
C40 O12 C39 N10 -62.5(7) . . . . ?
C40 C41 C42 F3 -173.2(7) . . . . ?
C40 C41 C42 C43 7.0(12) . . . . ?
C41 N11 C47 C48 157.8(7) . . . . ?
C41 N11 C51 C50 -160.6(6) . . . . ?
C41 C40 C46 N9 -176.5(7) . . . . ?
C41 C40 C46 C44 6.4(12) . . . . ?
C41 C42 C43 C44 -3.4(12) . . . . ?
C42 C43 C44 C45 177.3(8) . . . . ?
C42 C43 C44 C46 1.0(12) . . . . ?
C43 C44 C45 O11 -1.5(12) . . . . ?
C43 C44 C45 C36 -177.6(8) . . . . ?
C43 C44 C46 N9 -179.4(7) . . . . ?
C43 C44 C46 C40 -2.3(12) . . . . ?
C45 C36 C37 N9 6.8(12) . . . . ?
C45 C44 C46 N9 4.2(11) . . . . ?
C45 C44 C46 C40 -178.8(7) . . . . ?
C46 N9 N10 C38 88.6(8) . . . . ?
C46 N9 N10 C39 -33.7(9) . . . . ?
C46 N9 C37 C36 -3.7(12) . . . . ?
C46 C40 C41 N11 171.7(8) . . . . ?
C46 C40 C41 C42 -8.3(12) . . . . ?
C46 C44 C45 O11 174.8(7) . . . . ?
C46 C44 C45 C36 -1.3(12) . . . . ?
C47 N11 C41 C40 -148.2(8) . . . . ?
C47 N11 C41 C42 31.8(11) . . . . ?
C47 N11 C51 C50 49.3(8) . . . . ?
C48 N12 C50 C51 56.7(9) . . . . ?
C49 N12 C48 C47 177.6(7) . . . . ?
C49 N12 C50 C51 -179.7(7) . . . . ?
C50 N12 C48 C47 -60.8(9) . . . . ?
C51 N11 C41 C40 65.5(10) . . . . ?
C51 N11 C41 C42 -114.6(8) . . . . ?
C51 N11 C47 C48 -55.0(9) . . . . ?
C52 C53 C54 N13 173.9(8) . . . . ?
C52 C53 C62 O15 4.5(14) . . . . ?
C52 C53 C62 C61 -170.9(8) . . . . ?
C54 N13 N14 C55 83.5(9) . . . . ?
C54 N13 N14 C56 -149.7(7) . . . . ?
C54 N13 C63 C57 -178.1(8) . . . . ?
C54 N13 C63 C61 -1.2(13) . . . . ?
C54 C53 C62 O15 -171.2(8) . . . . ?
C54 C53 C62 C61 13.4(13) . . . . ?
C55 N14 C56 O16 64.0(9) . . . . ?
C56 O16 C57 C58 155.1(8) . . . . ?
C56 O16 C57 C63 -25.8(11) . . . . ?
C57 O16 C56 N14 59.7(9) . . . . ?
C57 C58 C59 F4 -175.2(8) . . . . ?
C57 C58 C59 C60 8.3(14) . . . . ?
C58 N15 C64 C65 166.3(7) . . . . ?
C58 N15 C68 C67 -163.7(7) . . . . ?
C58 C57 C63 N13 174.4(8) . . . . ?
C58 C57 C63 C61 -2.5(14) . . . . ?
C58 C59 C60 C61 -7.8(14) . . . . ?
C59 C60 C61 C62 -177.3(9) . . . . ?
C59 C60 C61 C63 1.7(14) . . . . ?
C60 C61 C62 O15 -7.8(14) . . . . ?
C60 C61 C62 C53 167.8(8) . . . . ?
C60 C61 C63 N13 -173.6(8) . . . . ?
C60 C61 C63 C57 3.3(14) . . . . ?
C62 C53 C54 N13 -10.0(14) . . . . ?
C62 C61 C63 N13 5.4(13) . . . . ?
C62 C61 C63 C57 -177.7(9) . . . . ?
C63 N13 N14 C55 -95.0(9) . . . . ?
C63 N13 N14 C56 31.8(10) . . . . ?
C63 N13 C54 C53 3.3(13) . . . . ?
C63 C57 C58 N15 -177.8(9) . . . . ?
C63 C57 C58 C59 -3.0(13) . . . . ?
C63 C61 C62 O15 173.1(8) . . . . ?
C63 C61 C62 C53 -11.2(12) . . . . ?
C64 N15 C58 C57 -149.4(8) . . . . ?
C64 N15 C58 C59 36.5(12) . . . . ?
C64 N15 C68 C67 62.0(8) . . . . ?
C65 N16 C67 C68 58.0(9) . . . . ?
C66 N16 C65 C64 -179.9(6) . . . . ?
C66 N16 C67 C68 178.7(7) . . . . ?
C67 N16 C65 C64 -59.6(8) . . . . ?
C68 N15 C58 C57 76.9(10) . . . . ?
C68 N15 C58 C59 -97.1(11) . . . . ?
C68 N15 C64 C65 -57.8(8) . . . . ?
