#------------------------------------------------------------------------------
#$Date: 2021-06-23 12:38:53 +0300 (Wed, 23 Jun 2021) $
#$Revision: 266638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563665.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_1563665
loop_
_publ_author_name
'Zhou, Na'
'Ma, Yue'
'Wang, Chao'
'Xu, Gong-Feng'
'Tang, Jinkui'
'Yan, Shi-Ping'
'Liao, Dai-Zheng'
_publ_section_title
;
 Two tri-spin complexes based on gadolinium and nitronyl nitroxide
 radicals: Structure and ferromagnetic interactions
;
_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              927
_journal_page_last               932
_journal_paper_doi               10.1016/j.jssc.2010.02.012
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C55 H49 F18 Lu N4 O12'
_chemical_formula_weight         1474.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.18(3)
_cell_angle_beta                 73.08(3)
_cell_angle_gamma                77.48(3)
_cell_formula_units_Z            2
_cell_length_a                   12.363(3)
_cell_length_b                   15.987(3)
_cell_length_c                   17.562(4)
_cell_measurement_reflns_used    28448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     3130.3(14)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30965
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         14072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.4296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                11817
_reflns_number_total             14072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-927.cif
_cod_data_source_block           080830f-lu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        3130.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563665
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.711745(9) 0.739918(7) 0.708950(6) 0.04186(3) Uani 1 1 d . . .
F1 F 1.1126(3) 0.6257(2) 0.5877(2) 0.1742(16) Uani 1 1 d . . .
F2 F 1.0208(3) 0.6023(2) 0.5166(2) 0.2109(14) Uani 1 1 d . . .
F3 F 1.1272(2) 0.7015(2) 0.46739(18) 0.1380(12) Uani 1 1 d . . .
F4 F 0.9332(2) 0.99442(17) 0.43259(16) 0.1284(11) Uani 1 1 d . . .
F5 F 0.7579(3) 0.99101(19) 0.45151(19) 0.1704(12) Uani 1 1 d . . .
F6 F 0.8164(3) 1.03320(16) 0.53262(17) 0.1436(13) Uani 1 1 d . . .
F7 F 0.8978(2) 0.44705(16) 0.83090(16) 0.1197(11) Uani 1 1 d . . .
F8 F 0.7534(2) 0.38419(14) 0.90054(19) 0.1352(11) Uani 1 1 d . . .
F9 F 0.8031(2) 0.47879(17) 0.94043(14) 0.1252(10) Uani 1 1 d . . .
F10 F 0.3786(2) 0.50586(19) 0.8737(2) 0.1646(14) Uani 1 1 d . . .
F11 F 0.3656(2) 0.5921(2) 0.76239(18) 0.1458(12) Uani 1 1 d . . .
F12 F 0.3371(2) 0.6400(2) 0.8634(2) 0.1796(14) Uani 1 1 d . . .
F13 F 0.3233(2) 0.98556(17) 0.79342(17) 0.1363(10) Uani 1 1 d . . .
F14 F 0.4138(2) 0.99407(16) 0.67075(17) 0.1191(10) Uani 1 1 d . . .
F15 F 0.30343(19) 0.89889(18) 0.72925(19) 0.1259(10) Uani 1 1 d . . .
F16 F 0.6087(3) 0.7400(2) 1.00808(14) 0.1515(13) Uani 1 1 d . . .
F17 F 0.4347(3) 0.7736(3) 1.02310(14) 0.1760(16) Uani 1 1 d . . .
F18 F 0.5136(4) 0.6522(2) 1.00294(16) 0.1925(17) Uani 1 1 d . . .
O1 O 0.88819(16) 0.69331(13) 0.63059(11) 0.0534(6) Uani 1 1 d . . .
O2 O 0.76523(16) 0.86687(12) 0.60629(11) 0.0530(5) Uani 1 1 d . . .
O3 O 0.76937(16) 0.59911(12) 0.78065(12) 0.0524(5) Uani 1 1 d . . .
O4 O 0.55112(16) 0.66664(12) 0.75381(11) 0.0518(5) Uani 1 1 d . . .
O5 O 0.55670(16) 0.84933(12) 0.71420(11) 0.0512(5) Uani 1 1 d . . .
O6 O 0.63892(16) 0.73829(13) 0.84852(11) 0.0540(6) Uani 1 1 d . . .
O7 O 0.68339(16) 0.72127(12) 0.59380(11) 0.0522(5) Uani 1 1 d . . .
O8 O 0.4426(3) 0.5673(2) 0.5460(2) 0.1607(13) Uani 1 1 d . . .
O9 O 0.82281(18) 0.30075(14) 0.72872(15) 0.0720(7) Uani 1 1 d . . .
O10 O 0.84442(16) 0.79285(13) 0.74631(11) 0.0522(5) Uani 1 1 d . . .
O11 O 0.8389(2) 0.87204(17) 0.98125(14) 0.0900(8) Uani 1 1 d . . .
O12 O 0.47854(19) 1.14163(14) 0.77769(12) 0.0655(7) Uani 1 1 d . . .
N1 N 0.6040(2) 0.70012(15) 0.56912(13) 0.0518(6) Uani 1 1 d . . .
N2 N 0.4937(2) 0.62796(18) 0.54494(18) 0.0779(8) Uani 1 1 d . . .
N3 N 0.8678(2) 0.79533(16) 0.81313(15) 0.0566(7) Uani 1 1 d . . .
N4 N 0.8667(2) 0.83169(17) 0.92376(16) 0.0647(7) Uani 1 1 d . . .
C1 C 1.0520(3) 0.6656(3) 0.5302(3) 0.0969(15) Uani 1 1 d . . .
C2 C 0.9516(3) 0.7291(2) 0.56500(19) 0.0607(9) Uani 1 1 d . . .
C3 C 0.9399(3) 0.8186(2) 0.5199(2) 0.0721(11) Uani 1 1 d . . .
H3 H 0.9957 0.8376 0.4724 0.086 Uiso 1 1 calc R . .
C4 C 0.8473(3) 0.8792(2) 0.54457(19) 0.0603(9) Uani 1 1 d . . .
C5 C 0.8390(3) 0.9744(3) 0.4901(2) 0.0811(12) Uani 1 1 d . . .
C6 C 0.7941(3) 0.4601(2) 0.8749(2) 0.0735(11) Uani 1 1 d . . .
C7 C 0.7177(3) 0.53681(18) 0.82846(17) 0.0530(8) Uani 1 1 d . . .
C8 C 0.6036(3) 0.5287(2) 0.84442(19) 0.0603(9) Uani 1 1 d . . .
H8 H 0.5765 0.4778 0.8815 0.072 Uiso 1 1 calc R . .
C9 C 0.5276(3) 0.59536(19) 0.80595(18) 0.0540(8) Uani 1 1 d . . .
C10 C 0.4025(3) 0.5819(2) 0.8280(2) 0.0742(11) Uani 1 1 d . . .
C11 C 0.3774(3) 0.9368(2) 0.7410(2) 0.0720(11) Uani 1 1 d . . .
C12 C 0.4754(2) 0.86800(19) 0.77113(19) 0.0552(8) Uani 1 1 d . . .
C13 C 0.4621(3) 0.8330(2) 0.85532(19) 0.0617(9) Uani 1 1 d . . .
H13 H 0.3960 0.8519 0.8911 0.074 Uiso 1 1 calc R . .
C14 C 0.5450(3) 0.77047(19) 0.88720(17) 0.0531(8) Uani 1 1 d . . .
C15 C 0.5231(3) 0.7347(3) 0.9806(2) 0.0776(12) Uani 1 1 d . . .
C16 C 0.8692(4) 0.1371(3) 0.8789(3) 0.121(2) Uani 1 1 d . . .
H16 H 0.8166 0.1688 0.9135 0.145 Uiso 1 1 calc R . .
C17 C 0.9557(5) 0.0754(3) 0.9077(3) 0.139(2) Uani 1 1 d . . .
H17 H 0.9597 0.0641 0.9620 0.167 Uiso 1 1 calc R . .
C18 C 1.0359(4) 0.0306(3) 0.8551(3) 0.1060(18) Uani 1 1 d . . .
H18 H 1.0948 -0.0103 0.8735 0.127 Uiso 1 1 calc R . .
C19 C 1.0281(4) 0.0467(3) 0.7783(3) 0.1106(18) Uani 1 1 d . . .
H19 H 1.0832 0.0181 0.7423 0.133 Uiso 1 1 calc R . .
C20 C 0.9400(4) 0.1047(3) 0.7513(3) 0.0943(14) Uani 1 1 d . . .
H20 H 0.9342 0.1121 0.6980 0.113 Uiso 1 1 calc R . .
C21 C 0.8608(3) 0.1516(2) 0.7997(2) 0.0690(11) Uani 1 1 d . . .
C22 C 0.7704(3) 0.2210(2) 0.7680(2) 0.0760(11) Uani 1 1 d . . .
H22A H 0.7447 0.2035 0.7287 0.091 Uiso 1 1 calc R . .
H22B H 0.7054 0.2302 0.8129 0.091 Uiso 1 1 calc R . .
C23 C 0.7581(3) 0.37514(19) 0.69496(19) 0.0576(9) Uani 1 1 d . . .
C24 C 0.8143(3) 0.4497(2) 0.6560(2) 0.0619(9) Uani 1 1 d . . .
H24 H 0.8910 0.4458 0.6545 0.074 Uiso 1 1 calc R . .
C25 C 0.7567(3) 0.52844(19) 0.61988(19) 0.0585(9) Uani 1 1 d . . .
H25 H 0.7946 0.5778 0.5947 0.070 Uiso 1 1 calc R . .
C26 C 0.6418(3) 0.53577(19) 0.62027(18) 0.0556(8) Uani 1 1 d . . .
C27 C 0.5859(3) 0.4610(2) 0.6584(2) 0.0668(9) Uani 1 1 d . . .
H27 H 0.5096 0.4647 0.6589 0.080 Uiso 1 1 calc R . .
C28 C 0.6431(3) 0.3817(2) 0.6951(2) 0.0651(9) Uani 1 1 d . . .
H28 H 0.6052 0.3323 0.7202 0.078 Uiso 1 1 calc R . .
C29 C 0.5819(3) 0.6192(2) 0.58039(18) 0.0576(8) Uani 1 1 d . . .
C30 C 0.5454(3) 0.7693(2) 0.50778(19) 0.0648(9) Uani 1 1 d . . .
C31 C 0.6339(4) 0.7766(3) 0.4235(2) 0.0864(13) Uani 1 1 d . . .
H31A H 0.7026 0.7926 0.4267 0.130 Uiso 1 1 calc R . .
H31B H 0.6030 0.8211 0.3816 0.130 Uiso 1 1 calc R . .
H31C H 0.6508 0.7205 0.4102 0.130 Uiso 1 1 calc R . .
C32 C 0.5160(3) 0.8584(2) 0.5271(2) 0.0826(12) Uani 1 1 d . . .
H32A H 0.4685 0.8525 0.5820 0.124 Uiso 1 1 calc R . .
H32B H 0.4760 0.8998 0.4885 0.124 Uiso 1 1 calc R . .
H32C H 0.5849 0.8796 0.5232 0.124 Uiso 1 1 calc R . .
C33 C 0.4439(3) 0.7224(2) 0.5157(2) 0.0726(10) Uani 1 1 d . . .
C34 C 0.3402(3) 0.7426(3) 0.5851(3) 0.1019(16) Uani 1 1 d . . .
H34A H 0.2871 0.7018 0.5973 0.153 Uiso 1 1 calc R . .
H34B H 0.3036 0.8022 0.5674 0.153 Uiso 1 1 calc R . .
H34C H 0.3655 0.7364 0.6335 0.153 Uiso 1 1 calc R . .
C35 C 0.4069(4) 0.7358(3) 0.4371(2) 0.1097(14) Uani 1 1 d . . .
H35A H 0.4710 0.7181 0.3961 0.164 Uiso 1 1 calc R . .
H35B H 0.3786 0.7972 0.4173 0.164 Uiso 1 1 calc R . .
H35C H 0.3477 0.7004 0.4482 0.164 Uiso 1 1 calc R . .
C36 C 0.3274(3) 1.3310(3) 0.7733(3) 0.0963(15) Uani 1 1 d . . .
H36 H 0.3913 1.3456 0.7814 0.116 Uiso 1 1 calc R . .
C37 C 0.2529(4) 1.3975(3) 0.7346(4) 0.129(2) Uani 1 1 d . . .
H37 H 0.2681 1.4558 0.7160 0.154 Uiso 1 1 calc R . .
C38 C 0.1582(4) 1.3772(3) 0.7239(3) 0.118(2) Uani 1 1 d . . .
H38 H 0.1087 1.4215 0.6976 0.142 Uiso 1 1 calc R . .
C39 C 0.1355(3) 1.2915(3) 0.7519(3) 0.1118(18) Uani 1 1 d . . .
H39 H 0.0692 1.2776 0.7466 0.134 Uiso 1 1 calc R . .
C40 C 0.2110(4) 1.2262(3) 0.7878(3) 0.0897(14) Uani 1 1 d . . .
H40 H 0.1963 1.1678 0.8047 0.108 Uiso 1 1 calc R . .
C41 C 0.3080(3) 1.2444(2) 0.7996(2) 0.0676(11) Uani 1 1 d . . .
C42 C 0.3880(3) 1.1734(3) 0.8401(2) 0.0793(12) Uani 1 1 d . . .
H42A H 0.4200 1.1965 0.8726 0.095 Uiso 1 1 calc R . .
H42B H 0.3475 1.1249 0.8768 0.095 Uiso 1 1 calc R . .
C43 C 0.5592(3) 1.07258(19) 0.80224(18) 0.0545(8) Uani 1 1 d . . .
C44 C 0.5700(3) 1.0364(2) 0.88340(19) 0.0672(10) Uani 1 1 d . . .
H44 H 0.5204 1.0595 0.9255 0.081 Uiso 1 1 calc R . .
C45 C 0.6549(3) 0.9660(2) 0.90111(18) 0.0643(9) Uani 1 1 d . . .
H45 H 0.6620 0.9430 0.9552 0.077 Uiso 1 1 calc R . .
C46 C 0.7297(2) 0.92901(19) 0.83971(17) 0.0507(7) Uani 1 1 d . . .
C47 C 0.7190(3) 0.96728(19) 0.75830(17) 0.0530(8) Uani 1 1 d . . .
H47 H 0.7691 0.9450 0.7158 0.064 Uiso 1 1 calc R . .
C48 C 0.6349(3) 1.03743(19) 0.74064(18) 0.0567(9) Uani 1 1 d . . .
H48 H 0.6290 1.0615 0.6864 0.068 Uiso 1 1 calc R . .
C49 C 0.8180(2) 0.85317(19) 0.85854(18) 0.0519(8) Uani 1 1 d . . .
C50 C 0.9753(3) 0.7409(2) 0.8373(2) 0.0598(9) Uani 1 1 d . . .
C51 C 1.0741(3) 0.7904(3) 0.7782(3) 0.0873(13) Uani 1 1 d . . .
H51A H 1.0709 0.7990 0.7223 0.131 Uiso 1 1 calc R . .
H51B H 1.1456 0.7559 0.7866 0.131 Uiso 1 1 calc R . .
H51C H 1.0673 0.8469 0.7888 0.131 Uiso 1 1 calc R . .
C52 C 0.9898(3) 0.6474(2) 0.8265(2) 0.0852(11) Uani 1 1 d . . .
H52A H 0.9227 0.6205 0.8579 0.128 Uiso 1 1 calc R . .
H52B H 1.0550 0.6123 0.8456 0.128 Uiso 1 1 calc R . .
H52C H 1.0010 0.6507 0.7693 0.128 Uiso 1 1 calc R . .
C53 C 0.9505(3) 0.7472(2) 0.9276(2) 0.0699(10) Uani 1 1 d . . .
C54 C 0.8863(4) 0.6740(3) 0.9903(3) 0.1032(17) Uani 1 1 d . . .
H54A H 0.8528 0.6908 1.0410 0.155 Uiso 1 1 calc R . .
H54B H 0.9383 0.6200 1.0000 0.155 Uiso 1 1 calc R . .
H54C H 0.8272 0.6651 0.9694 0.155 Uiso 1 1 calc R . .
C55 C 1.0528(3) 0.7563(3) 0.9548(3) 0.1145(14) Uani 1 1 d . . .
H55A H 1.0813 0.8109 0.9221 0.172 Uiso 1 1 calc R . .
H55B H 1.1118 0.7073 0.9474 0.172 Uiso 1 1 calc R . .
H55C H 1.0299 0.7566 1.0118 0.172 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
O7 Lu1 O3 104.16(8) . .
O7 Lu1 O5 90.19(8) . .
O3 Lu1 O5 140.31(7) . .
O7 Lu1 O1 72.28(7) . .
O3 Lu1 O1 73.68(7) . .
O5 Lu1 O1 145.70(7) . .
O7 Lu1 O10 138.45(7) . .
O3 Lu1 O10 89.66(7) . .
O5 Lu1 O10 103.86(7) . .
O1 Lu1 O10 74.59(7) . .
O7 Lu1 O2 75.60(7) . .
O3 Lu1 O2 146.91(7) . .
O5 Lu1 O2 72.22(7) . .
O1 Lu1 O2 74.91(7) . .
O10 Lu1 O2 72.10(7) . .
O7 Lu1 O4 74.55(7) . .
O3 Lu1 O4 74.37(7) . .
O5 Lu1 O4 74.25(7) . .
O1 Lu1 O4 125.71(7) . .
O10 Lu1 O4 146.74(7) . .
O2 Lu1 O4 134.43(7) . .
O7 Lu1 O6 147.89(7) . .
O3 Lu1 O6 74.70(7) . .
O5 Lu1 O6 73.91(7) . .
O1 Lu1 O6 134.50(7) . .
O10 Lu1 O6 73.35(7) . .
O2 Lu1 O6 123.02(7) . .
O4 Lu1 O6 74.34(8) . .
C2 O1 Lu1 133.81(19) . .
C4 O2 Lu1 132.70(19) . .
C7 O3 Lu1 133.84(18) . .
C9 O4 Lu1 133.02(19) . .
C12 O5 Lu1 133.88(18) . .
C14 O6 Lu1 132.27(19) . .
N1 O7 Lu1 139.66(15) . .
C23 O9 C22 118.1(3) . .
N3 O10 Lu1 138.70(16) . .
C43 O12 C42 118.7(2) . .
O7 N1 C29 126.6(2) . .
O7 N1 C30 119.6(2) . .
C29 N1 C30 112.7(3) . .
O8 N2 C29 127.4(3) . .
O8 N2 C33 119.0(3) . .
C29 N2 C33 112.8(3) . .
O10 N3 C49 126.9(2) . .
O10 N3 C50 120.0(2) . .
C49 N3 C50 112.1(3) . .
O11 N4 C49 125.5(3) . .
O11 N4 C53 121.7(3) . .
C49 N4 C53 112.5(3) . .
F2 C1 F3 110.5(4) . .
F2 C1 F1 104.5(4) . .
F3 C1 F1 103.1(4) . .
F2 C1 C2 112.9(3) . .
F3 C1 C2 116.1(4) . .
F1 C1 C2 108.6(4) . .
O1 C2 C3 127.8(3) . .
O1 C2 C1 114.1(3) . .
C3 C2 C1 118.1(3) . .
C4 C3 C2 121.6(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
O2 C4 C3 128.6(3) . .
O2 C4 C5 113.2(3) . .
C3 C4 C5 118.2(3) . .
F5 C5 F6 106.8(4) . .
F5 C5 F4 106.3(3) . .
F6 C5 F4 104.8(4) . .
F5 C5 C4 111.3(3) . .
F6 C5 C4 112.3(3) . .
F4 C5 C4 114.9(3) . .
F7 C6 F8 107.5(3) . .
F7 C6 F9 106.0(4) . .
F8 C6 F9 106.9(3) . .
F7 C6 C7 112.9(3) . .
F8 C6 C7 113.1(3) . .
F9 C6 C7 109.9(3) . .
O3 C7 C8 128.4(3) . .
O3 C7 C6 114.0(3) . .
C8 C7 C6 117.6(3) . .
C7 C8 C9 121.6(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
O4 C9 C8 126.8(3) . .
O4 C9 C10 114.9(3) . .
C8 C9 C10 118.3(3) . .
F10 C10 F12 107.2(3) . .
F10 C10 F11 104.4(4) . .
F12 C10 F11 104.6(3) . .
F10 C10 C9 116.2(3) . .
F12 C10 C9 111.5(3) . .
F11 C10 C9 112.0(3) . .
F15 C11 F14 106.4(3) . .
F15 C11 F13 108.5(3) . .
F14 C11 F13 105.1(3) . .
F15 C11 C12 111.5(3) . .
F14 C11 C12 112.6(3) . .
F13 C11 C12 112.3(3) . .
O5 C12 C13 128.2(3) . .
O5 C12 C11 114.0(3) . .
C13 C12 C11 117.8(3) . .
C14 C13 C12 121.4(3) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
O6 C14 C13 127.9(3) . .
O6 C14 C15 114.1(3) . .
C13 C14 C15 118.0(3) . .
F18 C15 F17 107.0(4) . .
F18 C15 F16 104.9(4) . .
F17 C15 F16 104.9(4) . .
F18 C15 C14 111.2(3) . .
F17 C15 C14 116.2(3) . .
F16 C15 C14 111.9(3) . .
C21 C16 C17 120.3(4) . .
C21 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 119.6(5) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 119.4(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.8(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 122.2(4) . .
C21 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C20 C21 C16 117.7(4) . .
C20 C21 C22 122.2(4) . .
C16 C21 C22 120.0(4) . .
O9 C22 C21 105.9(3) . .
O9 C22 H22A 110.6 . .
C21 C22 H22A 110.6 . .
O9 C22 H22B 110.6 . .
C21 C22 H22B 110.6 . .
H22A C22 H22B 108.7 . .
O9 C23 C24 115.5(3) . .
O9 C23 C28 125.4(3) . .
C24 C23 C28 119.1(3) . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 121.1(3) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C27 118.7(3) . .
C25 C26 C29 120.7(3) . .
C27 C26 C29 120.5(3) . .
C28 C27 C26 120.5(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C23 120.3(3) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
N1 C29 N2 107.1(3) . .
N1 C29 C26 127.1(3) . .
N2 C29 C26 125.7(3) . .
C32 C30 N1 111.8(3) . .
C32 C30 C33 116.7(3) . .
N1 C30 C33 100.0(2) . .
C32 C30 C31 109.3(3) . .
N1 C30 C31 104.9(3) . .
C33 C30 C31 113.2(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 C35 110.1(3) . .
N2 C33 C34 107.0(3) . .
C35 C33 C34 110.5(3) . .
N2 C33 C30 99.9(3) . .
C35 C33 C30 116.5(3) . .
C34 C33 C30 112.0(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C37 121.0(4) . .
C41 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C38 C37 C36 120.0(4) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 119.9(4) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C40 C39 C38 119.7(5) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C41 122.0(4) . .
C39 C40 H40 119.0 . .
C41 C40 H40 119.0 . .
C36 C41 C40 117.4(4) . .
C36 C41 C42 121.0(4) . .
C40 C41 C42 121.6(3) . .
O12 C42 C41 109.2(3) . .
O12 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
O12 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.3 . .
O12 C43 C48 116.1(3) . .
O12 C43 C44 125.0(3) . .
C48 C43 C44 118.8(3) . .
C45 C44 C43 120.0(3) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 121.5(3) . .
C44 C45 H45 119.3 . .
C46 C45 H45 119.3 . .
C45 C46 C47 117.7(3) . .
C45 C46 C49 121.6(3) . .
C47 C46 C49 120.7(3) . .
C48 C47 C46 120.8(3) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C43 121.2(3) . .
C47 C48 H48 119.4 . .
C43 C48 H48 119.4 . .
N3 C49 N4 108.0(2) . .
N3 C49 C46 126.1(3) . .
N4 C49 C46 125.8(3) . .
N3 C50 C52 110.1(3) . .
N3 C50 C51 105.4(2) . .
C52 C50 C51 110.5(3) . .
N3 C50 C53 100.5(2) . .
C52 C50 C53 115.7(3) . .
C51 C50 C53 113.6(3) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N4 C53 C54 106.1(3) . .
N4 C53 C55 109.9(3) . .
C54 C53 C55 110.8(3) . .
N4 C53 C50 100.2(2) . .
C54 C53 C50 113.2(3) . .
C55 C53 C50 115.7(3) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O7 2.265(2) .
Lu1 O3 2.2918(19) .
Lu1 O5 2.299(2) .
Lu1 O1 2.320(2) .
Lu1 O10 2.325(2) .
Lu1 O2 2.336(2) .
Lu1 O4 2.339(2) .
Lu1 O6 2.346(2) .
F1 C1 1.352(6) .
F2 C1 1.265(6) .
F3 C1 1.288(5) .
F4 C5 1.325(4) .
F5 C5 1.306(5) .
F6 C5 1.309(5) .
F7 C6 1.300(4) .
F8 C6 1.314(4) .
F9 C6 1.313(5) .
F10 C10 1.276(4) .
F11 C10 1.313(5) .
F12 C10 1.279(5) .
F13 C11 1.326(4) .
F14 C11 1.314(4) .
F15 C11 1.293(5) .
F16 C15 1.312(5) .
F17 C15 1.285(5) .
F18 C15 1.276(5) .
O1 C2 1.238(3) .
O2 C4 1.249(3) .
O3 C7 1.248(3) .
O4 C9 1.254(3) .
O5 C12 1.251(3) .
O6 C14 1.253(3) .
O7 N1 1.322(3) .
O8 N2 1.261(4) .
O9 C23 1.356(4) .
O9 C22 1.442(4) .
O10 N3 1.302(3) .
O11 N4 1.286(4) .
O12 C43 1.372(3) .
O12 C42 1.446(4) .
N1 C29 1.323(4) .
N1 C30 1.512(4) .
N2 C29 1.369(4) .
N2 C33 1.493(4) .
N3 C49 1.338(4) .
N3 C50 1.518(4) .
N4 C49 1.366(4) .
N4 C53 1.510(4) .
C1 C2 1.529(5) .
C2 C3 1.407(5) .
C3 C4 1.387(5) .
C3 H3 0.9300 .
C4 C5 1.530(5) .
C6 C7 1.548(4) .
C7 C8 1.384(4) .
C8 C9 1.404(4) .
C8 H8 0.9300 .
C9 C10 1.527(5) .
C11 C12 1.549(4) .
C12 C13 1.385(4) .
C13 C14 1.382(4) .
C13 H13 0.9300 .
C14 C15 1.525(4) .
C16 C21 1.368(6) .
C16 C17 1.388(7) .
C16 H16 0.9300 .
C17 C18 1.383(7) .
C17 H17 0.9300 .
C18 C19 1.321(7) .
C18 H18 0.9300 .
C19 C20 1.365(6) .
C19 H19 0.9300 .
C20 C21 1.353(5) .
C20 H20 0.9300 .
C21 C22 1.496(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.397(4) .
C23 C28 1.402(5) .
C24 C25 1.371(4) .
C24 H24 0.9300 .
C25 C26 1.397(4) .
C25 H25 0.9300 .
C26 C27 1.398(4) .
C26 C29 1.456(4) .
C27 C28 1.378(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C30 C32 1.509(5) .
C30 C33 1.548(5) .
C30 C31 1.551(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C35 1.519(5) .
C33 C34 1.544(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C41 1.369(5) .
C36 C37 1.392(6) .
C36 H36 0.9300 .
C37 C38 1.357(7) .
C37 H37 0.9300 .
C38 C39 1.368(7) .
C38 H38 0.9300 .
C39 C40 1.368(6) .
C39 H39 0.9300 .
C40 C41 1.378(6) .
C40 H40 0.9300 .
C41 C42 1.484(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C48 1.384(4) .
C43 C44 1.399(4) .
C44 C45 1.389(4) .
C44 H44 0.9300 .
C45 C46 1.393(4) .
C45 H45 0.9300 .
C46 C47 1.406(4) .
C46 C49 1.470(4) .
C47 C48 1.380(4) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C50 C52 1.530(5) .
C50 C51 1.540(5) .
C50 C53 1.556(5) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.523(5) .
C53 C55 1.524(5) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
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
O7 Lu1 O1 C2 71.6(3) . . . .
O3 Lu1 O1 C2 -177.2(3) . . . .
O5 Lu1 O1 C2 9.2(4) . . . .
O10 Lu1 O1 C2 -82.9(3) . . . .
O2 Lu1 O1 C2 -7.8(3) . . . .
O4 Lu1 O1 C2 126.6(3) . . . .
O6 Lu1 O1 C2 -129.5(3) . . . .
O7 Lu1 O2 C4 -69.4(3) . . . .
O3 Lu1 O2 C4 24.6(4) . . . .
O5 Lu1 O2 C4 -164.3(3) . . . .
O1 Lu1 O2 C4 5.8(3) . . . .
O10 Lu1 O2 C4 84.1(3) . . . .
O4 Lu1 O2 C4 -119.8(3) . . . .
O6 Lu1 O2 C4 139.5(3) . . . .
O7 Lu1 O3 C7 -82.8(3) . . . .
O5 Lu1 O3 C7 25.2(3) . . . .
O1 Lu1 O3 C7 -149.2(3) . . . .
O10 Lu1 O3 C7 136.8(3) . . . .
O2 Lu1 O3 C7 -168.1(2) . . . .
O4 Lu1 O3 C7 -13.6(3) . . . .
O6 Lu1 O3 C7 64.0(3) . . . .
O7 Lu1 O4 C9 124.1(3) . . . .
O3 Lu1 O4 C9 14.1(3) . . . .
O5 Lu1 O4 C9 -141.3(3) . . . .
O1 Lu1 O4 C9 70.0(3) . . . .
O10 Lu1 O4 C9 -49.9(3) . . . .
O2 Lu1 O4 C9 174.8(2) . . . .
O6 Lu1 O4 C9 -64.0(3) . . . .
O7 Lu1 O5 C12 137.1(3) . . . .
O3 Lu1 O5 C12 24.3(3) . . . .
O1 Lu1 O5 C12 -165.3(3) . . . .
O10 Lu1 O5 C12 -82.4(3) . . . .
O2 Lu1 O5 C12 -148.1(3) . . . .
O4 Lu1 O5 C12 63.2(3) . . . .
O6 Lu1 O5 C12 -14.6(3) . . . .
O7 Lu1 O6 C14 -46.7(3) . . . .
O3 Lu1 O6 C14 -139.0(3) . . . .
O5 Lu1 O6 C14 16.4(3) . . . .
O1 Lu1 O6 C14 173.6(2) . . . .
O10 Lu1 O6 C14 126.6(3) . . . .
O2 Lu1 O6 C14 71.9(3) . . . .
O4 Lu1 O6 C14 -61.4(3) . . . .
O3 Lu1 O7 N1 83.2(2) . . . .
O5 Lu1 O7 N1 -59.4(2) . . . .
O1 Lu1 O7 N1 150.5(2) . . . .
O10 Lu1 O7 N1 -170.8(2) . . . .
O2 Lu1 O7 N1 -131.0(2) . . . .
O4 Lu1 O7 N1 14.1(2) . . . .
O6 Lu1 O7 N1 -0.5(3) . . . .
O7 Lu1 O10 N3 -170.6(2) . . . .
O3 Lu1 O10 N3 -59.4(2) . . . .
O5 Lu1 O10 N3 82.9(2) . . . .
O1 Lu1 O10 N3 -132.5(3) . . . .
O2 Lu1 O10 N3 148.7(3) . . . .
O4 Lu1 O10 N3 0.6(3) . . . .
O6 Lu1 O10 N3 14.7(2) . . . .
Lu1 O7 N1 C29 -81.0(4) . . . .
Lu1 O7 N1 C30 112.2(3) . . . .
Lu1 O10 N3 C49 -81.7(4) . . . .
Lu1 O10 N3 C50 111.0(3) . . . .
Lu1 O1 C2 C3 8.3(6) . . . .
Lu1 O1 C2 C1 -170.4(3) . . . .
F2 C1 C2 O1 58.7(5) . . . .
F3 C1 C2 O1 -172.2(4) . . . .
F1 C1 C2 O1 -56.7(5) . . . .
F2 C1 C2 C3 -120.2(4) . . . .
F3 C1 C2 C3 8.9(6) . . . .
F1 C1 C2 C3 124.5(4) . . . .
O1 C2 C3 C4 -2.7(6) . . . .
C1 C2 C3 C4 175.9(4) . . . .
Lu1 O2 C4 C3 -4.4(6) . . . .
Lu1 O2 C4 C5 174.1(2) . . . .
C2 C3 C4 O2 0.8(6) . . . .
C2 C3 C4 C5 -177.6(4) . . . .
O2 C4 C5 F5 -70.7(4) . . . .
C3 C4 C5 F5 108.0(4) . . . .
O2 C4 C5 F6 48.9(5) . . . .
C3 C4 C5 F6 -132.4(4) . . . .
O2 C4 C5 F4 168.5(3) . . . .
C3 C4 C5 F4 -12.8(6) . . . .
Lu1 O3 C7 C8 11.1(5) . . . .
Lu1 O3 C7 C6 -168.7(2) . . . .
F7 C6 C7 O3 -34.5(5) . . . .
F8 C6 C7 O3 -156.9(3) . . . .
F9 C6 C7 O3 83.7(4) . . . .
F7 C6 C7 C8 145.6(3) . . . .
F8 C6 C7 C8 23.2(5) . . . .
F9 C6 C7 C8 -96.2(4) . . . .
O3 C7 C8 C9 -0.6(6) . . . .
C6 C7 C8 C9 179.2(3) . . . .
Lu1 O4 C9 C8 -12.1(5) . . . .
Lu1 O4 C9 C10 168.2(2) . . . .
C7 C8 C9 O4 1.3(5) . . . .
C7 C8 C9 C10 -179.0(3) . . . .
O4 C9 C10 F10 172.3(4) . . . .
C8 C9 C10 F10 -7.4(5) . . . .
O4 C9 C10 F12 -64.4(4) . . . .
C8 C9 C10 F12 115.9(4) . . . .
O4 C9 C10 F11 52.5(4) . . . .
C8 C9 C10 F11 -127.2(4) . . . .
Lu1 O5 C12 C13 10.3(5) . . . .
Lu1 O5 C12 C11 -167.4(2) . . . .
F15 C11 C12 O5 88.0(4) . . . .
F14 C11 C12 O5 -31.6(5) . . . .
F13 C11 C12 O5 -150.0(3) . . . .
F15 C11 C12 C13 -90.0(4) . . . .
F14 C11 C12 C13 150.5(3) . . . .
F13 C11 C12 C13 32.0(4) . . . .
O5 C12 C13 C14 1.6(6) . . . .
C11 C12 C13 C14 179.2(3) . . . .
Lu1 O6 C14 C13 -14.2(5) . . . .
Lu1 O6 C14 C15 166.0(2) . . . .
C12 C13 C14 O6 0.7(6) . . . .
C12 C13 C14 C15 -179.5(3) . . . .
O6 C14 C15 F18 -65.7(5) . . . .
C13 C14 C15 F18 114.5(4) . . . .
O6 C14 C15 F17 171.7(4) . . . .
C13 C14 C15 F17 -8.2(6) . . . .
O6 C14 C15 F16 51.3(5) . . . .
C13 C14 C15 F16 -128.6(4) . . . .
C21 C16 C17 C18 2.2(9) . . . .
C16 C17 C18 C19 -0.8(9) . . . .
C17 C18 C19 C20 -2.0(8) . . . .
C18 C19 C20 C21 3.6(8) . . . .
C19 C20 C21 C16 -2.2(7) . . . .
C19 C20 C21 C22 174.4(4) . . . .
C17 C16 C21 C20 -0.7(7) . . . .
C17 C16 C21 C22 -177.4(5) . . . .
C23 O9 C22 C21 -179.4(3) . . . .
C20 C21 C22 O9 -83.4(5) . . . .
C16 C21 C22 O9 93.1(4) . . . .
C22 O9 C23 C24 -178.4(3) . . . .
C22 O9 C23 C28 0.3(5) . . . .
O9 C23 C24 C25 -179.9(3) . . . .
C28 C23 C24 C25 1.3(5) . . . .
C23 C24 C25 C26 -0.8(5) . . . .
C24 C25 C26 C27 0.0(5) . . . .
C24 C25 C26 C29 -178.8(3) . . . .
C25 C26 C27 C28 0.3(5) . . . .
C29 C26 C27 C28 179.1(3) . . . .
C26 C27 C28 C23 0.2(5) . . . .
O9 C23 C28 C27 -179.6(3) . . . .
C24 C23 C28 C27 -0.9(5) . . . .
O7 N1 C29 N2 -179.9(2) . . . .
C30 N1 C29 N2 -12.3(3) . . . .
O7 N1 C29 C26 -1.8(5) . . . .
C30 N1 C29 C26 165.7(3) . . . .
O8 N2 C29 N1 -175.7(4) . . . .
C33 N2 C29 N1 -6.9(4) . . . .
O8 N2 C29 C26 6.2(6) . . . .
C33 N2 C29 C26 175.0(3) . . . .
C25 C26 C29 N1 -27.9(5) . . . .
C27 C26 C29 N1 153.2(3) . . . .
C25 C26 C29 N2 149.8(3) . . . .
C27 C26 C29 N2 -29.0(5) . . . .
O7 N1 C30 C32 -42.3(4) . . . .
C29 N1 C30 C32 149.2(3) . . . .
O7 N1 C30 C33 -166.5(2) . . . .
C29 N1 C30 C33 25.0(3) . . . .
O7 N1 C30 C31 76.1(3) . . . .
C29 N1 C30 C31 -92.5(3) . . . .
O8 N2 C33 C35 -45.5(4) . . . .
C29 N2 C33 C35 144.7(3) . . . .
O8 N2 C33 C34 74.7(4) . . . .
C29 N2 C33 C34 -95.2(4) . . . .
O8 N2 C33 C30 -168.5(3) . . . .
C29 N2 C33 C30 21.6(3) . . . .
C32 C30 C33 N2 -146.0(3) . . . .
N1 C30 C33 N2 -25.3(3) . . . .
C31 C30 C33 N2 85.8(3) . . . .
C32 C30 C33 C35 95.5(4) . . . .
N1 C30 C33 C35 -143.7(3) . . . .
C31 C30 C33 C35 -32.6(4) . . . .
C32 C30 C33 C34 -33.0(4) . . . .
N1 C30 C33 C34 87.7(3) . . . .
C31 C30 C33 C34 -161.2(3) . . . .
C41 C36 C37 C38 1.3(8) . . . .
C36 C37 C38 C39 0.6(9) . . . .
C37 C38 C39 C40 -2.4(8) . . . .
C38 C39 C40 C41 2.5(8) . . . .
C37 C36 C41 C40 -1.3(6) . . . .
C37 C36 C41 C42 179.4(4) . . . .
C39 C40 C41 C36 -0.6(6) . . . .
C39 C40 C41 C42 178.7(4) . . . .
C43 O12 C42 C41 -176.9(3) . . . .
C36 C41 C42 O12 -86.5(5) . . . .
C40 C41 C42 O12 94.2(4) . . . .
C42 O12 C43 C48 171.9(3) . . . .
C42 O12 C43 C44 -8.3(5) . . . .
O12 C43 C44 C45 179.7(3) . . . .
C48 C43 C44 C45 -0.6(5) . . . .
C43 C44 C45 C46 -0.9(6) . . . .
C44 C45 C46 C47 2.1(5) . . . .
C44 C45 C46 C49 -178.6(3) . . . .
C45 C46 C47 C48 -1.8(5) . . . .
C49 C46 C47 C48 178.8(3) . . . .
C46 C47 C48 C43 0.4(5) . . . .
O12 C43 C48 C47 -179.4(3) . . . .
C44 C43 C48 C47 0.8(5) . . . .
O10 N3 C49 N4 179.2(2) . . . .
C50 N3 C49 N4 -12.6(3) . . . .
O10 N3 C49 C46 -3.3(5) . . . .
C50 N3 C49 C46 164.9(3) . . . .
O11 N4 C49 N3 -178.8(3) . . . .
C53 N4 C49 N3 -5.3(3) . . . .
O11 N4 C49 C46 3.7(5) . . . .
C53 N4 C49 C46 177.2(3) . . . .
C45 C46 C49 N3 156.8(3) . . . .
C47 C46 C49 N3 -23.9(5) . . . .
C45 C46 C49 N4 -26.1(5) . . . .
C47 C46 C49 N4 153.2(3) . . . .
O10 N3 C50 C52 -44.3(3) . . . .
C49 N3 C50 C52 146.6(3) . . . .
O10 N3 C50 C51 74.8(3) . . . .
C49 N3 C50 C51 -94.3(3) . . . .
O10 N3 C50 C53 -166.9(2) . . . .
C49 N3 C50 C53 24.0(3) . . . .
O11 N4 C53 C54 75.4(4) . . . .
C49 N4 C53 C54 -98.5(3) . . . .
O11 N4 C53 C55 -44.5(4) . . . .
C49 N4 C53 C55 141.7(3) . . . .
O11 N4 C53 C50 -166.7(3) . . . .
C49 N4 C53 C50 19.5(3) . . . .
N3 C50 C53 N4 -23.7(3) . . . .
C52 C50 C53 N4 -142.3(3) . . . .
C51 C50 C53 N4 88.3(3) . . . .
N3 C50 C53 C54 88.9(3) . . . .
C52 C50 C53 C54 -29.7(4) . . . .
C51 C50 C53 C54 -159.1(3) . . . .
N3 C50 C53 C55 -141.8(3) . . . .
C52 C50 C53 C55 99.7(4) . . . .
C51 C50 C53 C55 -29.7(4) . . . .
