#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:49:56 +0200 (lun 05 de abr de 2021) $
#$Revision: 263761 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/65/7706575.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_7706575
loop_
_publ_author_name
'Lu, Jiao'
'Jing, Pei'
'Jin, Chaoyi'
'Xie, Junfang'
'Li, Licun'
_publ_section_title
;
 Modulating the magnetization dynamics in Ln-Cu-Rad hetero-tri-spin
 complexes through cis/trans coordination of nitronyl
 nitroxide radicals around the metal center.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3280
_journal_page_last               3288
_journal_paper_doi               10.1039/d1dt00090j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C69 H45 Cu2 F42 Gd N8 O18'
_chemical_formula_sum            'C69 H45 Cu2 F42 Gd N8 O18'
_chemical_formula_weight         2356.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26ybr8
_audit_creation_date             2019-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.190(3)
_cell_length_b                   25.640(5)
_cell_length_c                   26.876(5)
_cell_measurement_reflns_used    15994
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.7791
_cell_measurement_theta_min      1.1140
_cell_volume                     9484(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.114
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.799
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         16705
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1526P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12958
_reflns_number_total             16705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00090j2.cif
_cod_data_source_block           122
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706571--7706575.cif.
;
_cod_database_code               7706575
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C28(H28), C6(H6), C5(H5), C8(H8), C36(H36), C22(H22),
 C23(H23), C9(H9), C25(H25), C11(H11), C46(H46), C61(H61), C10(H10), C66(H66),
 C41(H41), C27(H27), C56(H56), C51(H51), C26(H26)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C31(H31A,H31B,H31C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Gd1 Gd 0.20098(3) 0.36128(2) 0.74564(2) 0.03171(15) Uani 1 1 d . . . . .
Cu2 Cu -0.29657(7) 0.23332(4) 0.50250(3) 0.0339(2) Uani 1 1 d . . . . .
Cu1 Cu -0.29130(7) 0.52063(4) 0.72928(4) 0.0372(3) Uani 1 1 d . . . . .
O4 O -0.3446(4) 0.5086(2) 0.6562(2) 0.0365(12) Uani 1 1 d . . . . .
O18 O 0.2893(4) 0.2919(2) 0.7956(2) 0.0365(12) Uani 1 1 d . . . . .
O2 O -0.2402(4) 0.5303(2) 0.8030(2) 0.0448(14) Uani 1 1 d . . . . .
N2 N 0.0725(4) 0.3561(2) 0.8400(2) 0.0309(14) Uani 1 1 d . . . . .
C3 C -0.0957(6) 0.3594(3) 0.7444(3) 0.0344(17) Uani 1 1 d . . . . .
H3 H -0.0609 0.3283 0.7471 0.041 Uiso 1 1 calc R . . . .
O10 O 0.1057(4) 0.3356(2) 0.8034(2) 0.0360(12) Uani 1 1 d . . . . .
C20 C 0.5024(6) 0.3600(3) 0.7502(3) 0.0338(17) Uani 1 1 d . . . . .
H20 H 0.4712 0.3290 0.7545 0.041 Uiso 1 1 calc R . . . .
O17 O 0.1185(4) 0.2815(2) 0.7126(2) 0.0379(13) Uani 1 1 d . . . . .
O6 O -0.2210(4) 0.1704(2) 0.5353(2) 0.0446(14) Uani 1 1 d . . . . .
O12 O 0.3028(4) 0.3226(2) 0.6978(2) 0.0389(13) Uani 1 1 d . . . . .
O13 O 0.2602(4) 0.4297(2) 0.7003(2) 0.0440(14) Uani 1 1 d . . . . .
O5 O -0.4251(4) 0.2014(2) 0.5301(2) 0.0445(14) Uani 1 1 d . . . . .
O15 O 0.1334(4) 0.4387(2) 0.7733(2) 0.0407(13) Uani 1 1 d . . . . .
O14 O 0.3278(4) 0.4043(2) 0.8056(2) 0.0423(14) Uani 1 1 d . . . . .
O8 O -0.3721(4) 0.2962(2) 0.4686(2) 0.0422(14) Uani 1 1 d . . . . .
N6 N 0.3356(5) 0.3343(3) 0.6574(2) 0.0351(15) Uani 1 1 d . . . . .
O16 O 0.0714(4) 0.3894(2) 0.6768(2) 0.0406(13) Uani 1 1 d . . . . .
N5 N 0.4250(5) 0.3628(3) 0.6081(3) 0.0416(17) Uani 1 1 d . . . . .
O7 O -0.1683(5) 0.2650(3) 0.4746(2) 0.0516(16) Uani 1 1 d . . . . .
C28 C 0.6944(6) 0.3593(4) 0.8716(3) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.7398 0.3785 0.8595 0.052 Uiso 1 1 calc R . . . .
O9 O -0.0982(4) 0.4188(3) 0.8893(2) 0.0504(16) Uani 1 1 d . . . . .
N3 N -0.1949(4) 0.4550(3) 0.7359(2) 0.0328(14) Uani 1 1 d . . . . .
C19 C 0.4824(5) 0.3845(3) 0.7025(3) 0.0347(17) Uani 1 1 d . . . . .
F4 F -0.5382(5) 0.6414(2) 0.7112(3) 0.0750(19) Uani 1 1 d . . . . .
C18 C 0.4146(6) 0.3614(3) 0.6574(3) 0.0371(18) Uani 1 1 d . . . . .
N1 N -0.0243(5) 0.3951(3) 0.8812(3) 0.0377(15) Uani 1 1 d . . . . .
N4 N -0.2537(5) 0.2738(3) 0.5681(2) 0.0370(15) Uani 1 1 d . . . . .
C21 C 0.5688(5) 0.3819(3) 0.7912(3) 0.0349(17) Uani 1 1 d . . . . .
F39 F 0.3438(5) 0.1634(2) 0.8355(3) 0.087(2) Uani 1 1 d . . . . .
C6 C -0.1297(5) 0.4417(3) 0.7800(3) 0.0305(16) Uani 1 1 d . . . . .
H6 H -0.1183 0.4646 0.8077 0.037 Uiso 1 1 calc R . . . .
C4 C -0.1661(6) 0.3722(3) 0.6993(3) 0.0332(17) Uani 1 1 d . . . . .
F9 F -0.3394(5) 0.4502(2) 0.5677(2) 0.0693(17) Uani 1 1 d . . . . .
C5 C -0.2121(5) 0.4201(3) 0.6977(3) 0.0346(17) Uani 1 1 d . . . . .
H5 H -0.2584 0.4287 0.6679 0.041 Uiso 1 1 calc R . . . .
C2 C -0.0800(5) 0.3949(3) 0.7849(3) 0.0326(17) Uani 1 1 d . . . . .
C7 C -0.1951(5) 0.3358(3) 0.6545(3) 0.0350(17) Uani 1 1 d . . . . .
C24 C 0.5989(6) 0.3564(3) 0.8425(3) 0.0354(18) Uani 1 1 d . . . . .
C1 C -0.0102(5) 0.3831(3) 0.8341(3) 0.0339(17) Uani 1 1 d . . . . .
F37 F 0.3520(5) 0.2331(3) 0.8821(2) 0.0768(19) Uani 1 1 d . . . . .
C8 C -0.1288(6) 0.3037(3) 0.6387(3) 0.0380(18) Uani 1 1 d . . . . .
H8 H -0.0641 0.3029 0.6569 0.046 Uiso 1 1 calc R . . . .
O3 O -0.1904(5) 0.5793(2) 0.7057(3) 0.0521(16) Uani 1 1 d . . . . .
C36 C -0.3445(7) 0.5980(4) 0.8177(4) 0.053(2) Uani 1 1 d . . . . .
H36 H -0.3573 0.6204 0.8424 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6117(6) 0.4298(3) 0.7825(3) 0.0363(18) Uani 1 1 d . . . . .
H22 H 0.6546 0.4455 0.8101 0.044 Uiso 1 1 calc R . . . .
F38 F 0.4463(4) 0.2239(2) 0.8316(3) 0.077(2) Uani 1 1 d . . . . .
O1 O -0.3940(5) 0.5755(3) 0.7292(2) 0.0557(17) Uani 1 1 d . . . . .
C65 C 0.1379(6) 0.2344(4) 0.7213(3) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.5293(6) 0.4309(4) 0.6973(3) 0.0405(19) Uani 1 1 d . . . . .
H23 H 0.5160 0.4471 0.6654 0.049 Uiso 1 1 calc R . . . .
C9 C -0.1602(6) 0.2734(3) 0.5960(3) 0.0415(19) Uani 1 1 d . . . . .
H9 H -0.1159 0.2516 0.5858 0.050 Uiso 1 1 calc R . . . .
F36 F 0.1687(6) 0.5440(3) 0.7999(4) 0.116(3) Uani 1 1 d . . . . .
C55 C 0.3058(7) 0.4713(3) 0.7155(4) 0.049(2) Uani 1 1 d . . . . .
C25 C 0.5318(6) 0.3297(3) 0.8630(3) 0.0379(19) Uani 1 1 d . . . . .
H25 H 0.4667 0.3286 0.8455 0.045 Uiso 1 1 calc R . . . .
F8 F -0.4654(5) 0.4978(3) 0.5636(2) 0.080(2) Uani 1 1 d . . . . .
O11 O 0.4966(5) 0.3840(3) 0.5941(2) 0.0568(17) Uani 1 1 d . . . . .
C35 C -0.4025(7) 0.6004(4) 0.7681(4) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.0277(10) 0.3569(6) 0.9677(5) 0.092(5) Uani 1 1 d . . . . .
H15A H -0.0052 0.3827 0.9831 0.139 Uiso 1 1 calc GR . . . .
H15B H 0.0829 0.3440 0.9929 0.139 Uiso 1 1 calc GR . . . .
H15C H -0.0159 0.3286 0.9552 0.139 Uiso 1 1 calc GR . . . .
F15 F -0.2126(6) 0.0418(3) 0.5745(4) 0.107(3) Uani 1 1 d . . . . .
F35 F 0.0538(6) 0.5123(3) 0.8244(3) 0.098(3) Uani 1 1 d . . . . .
C60 C 0.0859(6) 0.4754(3) 0.7486(4) 0.044(2) Uani 1 1 d . . . . .
F5 F -0.5519(5) 0.6206(3) 0.7870(3) 0.095(2) Uani 1 1 d . . . . .
F19 F -0.3723(6) 0.4283(3) 0.4397(3) 0.092(2) Uani 1 1 d . . . . .
C12 C 0.0615(6) 0.3811(4) 0.9234(3) 0.045(2) Uani 1 1 d . . . . .
F20 F -0.4590(6) 0.3877(3) 0.4791(3) 0.089(2) Uani 1 1 d . . . . .
C57 C 0.3615(6) 0.4500(4) 0.8068(4) 0.051(2) Uani 1 1 d . . . . .
C52 C -0.3361(7) 0.3378(4) 0.4567(3) 0.0411(19) Uani 1 1 d . . . . .
F6 F -0.4622(6) 0.6855(3) 0.7766(3) 0.097(3) Uani 1 1 d . . . . .
F3 F -0.1164(5) 0.5552(4) 0.8910(3) 0.095(2) Uani 1 1 d . . . . .
F11 F -0.0391(6) 0.5976(3) 0.6364(4) 0.107(3) Uani 1 1 d . . . . .
C11 C -0.2911(6) 0.3348(3) 0.6271(3) 0.042(2) Uani 1 1 d . . . . .
H11 H -0.3375 0.3546 0.6378 0.050 Uiso 1 1 calc R . . . .
F12 F -0.0661(6) 0.6493(3) 0.6917(4) 0.112(3) Uani 1 1 d . . . . .
C42 C -0.3156(7) 0.5260(3) 0.6181(3) 0.044(2) Uani 1 1 d . . . . .
C53 C -0.4118(8) 0.3819(4) 0.4428(4) 0.057(3) Uani 1 1 d . . . . .
C45 C -0.4275(7) 0.1543(4) 0.5408(3) 0.043(2) Uani 1 1 d . . . . .
F29 F 0.3323(9) 0.4896(4) 0.6337(4) 0.136(4) Uani 1 1 d . . . . .
F2 F -0.2353(7) 0.5173(4) 0.9090(3) 0.115(3) Uani 1 1 d . . . . .
C62 C 0.0366(7) 0.4335(4) 0.6649(4) 0.047(2) Uani 1 1 d . . . . .
C46 C -0.3508(7) 0.1177(4) 0.5487(4) 0.052(2) Uani 1 1 d . . . . .
H46 H -0.3644 0.0835 0.5563 0.063 Uiso 1 1 calc R . . . .
F7 F -0.3573(7) 0.5233(3) 0.5255(2) 0.110(3) Uani 1 1 d . U . . .
F1 F -0.2265(7) 0.5999(4) 0.9152(3) 0.137(4) Uani 1 1 d . U . . .
C47 C -0.2578(7) 0.1289(3) 0.5460(4) 0.046(2) Uani 1 1 d . . . . .
C61 C 0.0396(7) 0.4759(4) 0.6970(4) 0.052(2) Uani 1 1 d . . . . .
H61 H 0.0087 0.5064 0.6831 0.062 Uiso 1 1 calc R . . . .
C50 C -0.1659(7) 0.3115(4) 0.4628(4) 0.053(2) Uani 1 1 d . . . . .
C58 C 0.4139(7) 0.4693(4) 0.8590(5) 0.057(3) Uani 1 1 d . . . . .
C29 C 0.2902(6) 0.3082(4) 0.6067(3) 0.042(2) Uani 1 1 d . . . . .
C10 C -0.3178(6) 0.3039(4) 0.5836(3) 0.0411(19) Uani 1 1 d . . . . .
H10 H -0.3821 0.3042 0.5646 0.049 Uiso 1 1 calc R . . . .
C49 C -0.5258(8) 0.1349(5) 0.5465(5) 0.065(3) Uani 1 1 d . . . . .
C30 C 0.3382(7) 0.3423(4) 0.5707(3) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.2139(6) 0.2121(4) 0.7586(4) 0.049(2) Uani 1 1 d . . . . .
H66 H 0.2201 0.1760 0.7605 0.059 Uiso 1 1 calc R . . . .
C39 C -0.4887(9) 0.6380(4) 0.7593(5) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.1211(7) 0.3450(4) 0.8953(3) 0.050(2) Uani 1 1 d . . . . .
C63 C -0.0153(8) 0.4401(5) 0.6091(4) 0.060(3) Uani 1 1 d . . . . .
C40 C -0.1888(7) 0.5852(3) 0.6600(4) 0.053(2) Uani 1 1 d . . . . .
C68 C 0.3546(7) 0.2151(4) 0.8362(4) 0.053(2) Uani 1 1 d . . . . .
C41 C -0.2461(8) 0.5614(4) 0.6159(4) 0.056(3) Uani 1 1 d . . . . .
H41 H -0.2360 0.5703 0.5841 0.068 Uiso 1 1 calc R . . . .
C37 C -0.2677(6) 0.5629(4) 0.8314(3) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.3699(9) 0.3116(6) 0.5287(4) 0.091(5) Uani 1 1 d . . . . .
H34A H 0.4011 0.3347 0.5096 0.137 Uiso 1 1 calc GR . . . .
H34B H 0.3139 0.2962 0.5060 0.137 Uiso 1 1 calc GR . . . .
H34C H 0.4145 0.2846 0.5441 0.137 Uiso 1 1 calc GR . . . .
F22 F -0.0553(7) 0.3798(3) 0.4549(5) 0.132(4) Uani 1 1 d . . . . .
C43 C -0.3713(9) 0.5003(4) 0.5681(4) 0.058(3) Uani 1 1 d . . . . .
C32 C 0.3258(9) 0.2519(5) 0.6125(4) 0.071(3) Uani 1 1 d . . . . .
H32A H 0.3953 0.2513 0.6183 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.2974 0.2329 0.5817 0.106 Uiso 1 1 calc GR . . . .
H32C H 0.3072 0.2361 0.6410 0.106 Uiso 1 1 calc GR . . . .
F23 F 0.0051(6) 0.3068(6) 0.4830(6) 0.218(9) Uani 1 1 d . . . . .
C27 C 0.7220(6) 0.3341(4) 0.9179(3) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.7865 0.3360 0.9364 0.055 Uiso 1 1 calc R . . . .
C56 C 0.3529(7) 0.4848(4) 0.7655(4) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.3796 0.5180 0.7719 0.067 Uiso 1 1 calc R . . . .
F21 F -0.4725(7) 0.3731(3) 0.3997(3) 0.122(4) Uani 1 1 d . . . . .
F24 F -0.0585(8) 0.3136(5) 0.4080(5) 0.151(4) Uani 1 1 d . . . . .
C64 C 0.0848(7) 0.5238(4) 0.7823(5) 0.056(3) Uani 1 1 d . . . . .
C38 C -0.2082(9) 0.5605(5) 0.8870(4) 0.065(3) Uani 1 1 d . . . . .
C51 C -0.2427(8) 0.3487(4) 0.4540(4) 0.057(3) Uani 1 1 d . . . . .
H51 H -0.2286 0.3826 0.4459 0.068 Uiso 1 1 calc R . . . .
F14 F -0.1038(7) 0.1005(4) 0.5943(5) 0.150(5) Uani 1 1 d . . . . .
C48 C -0.1810(11) 0.0848(5) 0.5587(6) 0.084(4) Uani 1 1 d . . . . .
C54 C -0.0680(10) 0.3300(6) 0.4549(6) 0.082(4) Uani 1 1 d . . . . .
F26 F 0.4463(11) 0.4350(4) 0.8914(4) 0.180(7) Uani 1 1 d . . . . .
C33 C 0.2752(8) 0.3895(5) 0.5485(4) 0.075(4) Uani 1 1 d . . . . .
H33A H 0.2468 0.4042 0.5743 0.113 Uiso 1 1 calc GR . . . .
H33B H 0.2246 0.3786 0.5197 0.113 Uiso 1 1 calc GR . . . .
H33C H 0.3148 0.4154 0.5376 0.113 Uiso 1 1 calc GR . . . .
F16 F -0.5975(6) 0.1594(5) 0.5204(5) 0.150(5) Uani 1 1 d . . . . .
F25 F 0.3666(9) 0.4983(6) 0.8790(4) 0.197(6) Uani 1 1 d . U . . .
F30 F 0.3675(11) 0.5455(5) 0.6829(4) 0.193(7) Uani 1 1 d . . . . .
C59 C 0.3046(8) 0.5106(5) 0.6729(5) 0.067(3) Uani 1 1 d . . . . .
C44 C -0.1089(9) 0.6227(4) 0.6492(6) 0.074(3) Uani 1 1 d . . . . .
C31 C 0.1826(6) 0.3115(5) 0.5956(4) 0.058(3) Uani 1 1 d . . . . .
H31A H 0.1599 0.2915 0.6206 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.1549 0.2978 0.5620 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.1635 0.3472 0.5972 0.087 Uiso 1 1 calc GR . . . .
C17 C 0.0955(13) 0.2864(5) 0.9016(5) 0.101(5) Uani 1 1 d . . . . .
H17A H 0.0267 0.2829 0.8975 0.152 Uiso 1 1 calc GR . . . .
H17B H 0.1290 0.2745 0.9351 0.152 Uiso 1 1 calc GR . . . .
H17C H 0.1153 0.2659 0.8760 0.152 Uiso 1 1 calc GR . . . .
F40 F -0.0196(4) 0.1997(3) 0.6970(3) 0.085(2) Uani 1 1 d . . . . .
N8 N 0.6584(5) 0.3068(3) 0.9371(2) 0.0360(15) Uani 1 1 d . . . . .
F41 F 0.0524(5) 0.2103(2) 0.6378(2) 0.0754(19) Uani 1 1 d . . . . .
F42 F 0.0949(5) 0.1474(2) 0.6918(3) 0.077(2) Uani 1 1 d . . . . .
C26 C 0.5638(6) 0.3044(3) 0.9102(3) 0.0385(18) Uani 1 1 d . . . . .
H26 H 0.5195 0.2856 0.9236 0.046 Uiso 1 1 calc R . . . .
F10 F -0.1454(6) 0.6578(3) 0.6149(5) 0.143(5) Uani 1 1 d . . . . .
C69 C 0.0667(7) 0.1966(4) 0.6867(4) 0.055(2) Uani 1 1 d . . . . .
C67 C 0.2814(6) 0.2436(3) 0.7933(4) 0.041(2) Uani 1 1 d . . . . .
F18 F -0.5416(8) 0.0873(4) 0.5414(8) 0.216(9) Uani 1 1 d . . . . .
C14 C 0.1169(10) 0.4334(5) 0.9396(6) 0.093(5) Uani 1 1 d . . . . .
H14A H 0.1265 0.4509 0.9097 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.1788 0.4262 0.9625 0.139 Uiso 1 1 calc GR . . . .
H14C H 0.0794 0.4552 0.9565 0.139 Uiso 1 1 calc GR . . . .
C16 C 0.2272(8) 0.3541(8) 0.9047(5) 0.111(6) Uani 1 1 d . . . . .
H16A H 0.2531 0.3329 0.8818 0.167 Uiso 1 1 calc GR . . . .
H16B H 0.2581 0.3451 0.9395 0.167 Uiso 1 1 calc GR . . . .
H16C H 0.2390 0.3902 0.8989 0.167 Uiso 1 1 calc GR . . . .
F27 F 0.4910(11) 0.4934(8) 0.8592(5) 0.243(10) Uani 1 1 d . . . . .
F13 F -0.1519(8) 0.0730(3) 0.5163(4) 0.131(4) Uani 1 1 d . . . . .
F17 F -0.5382(8) 0.1464(6) 0.5925(4) 0.176(6) Uani 1 1 d . . . . .
N7 N 0.5945(4) 0.4538(3) 0.7374(2) 0.0374(15) Uani 1 1 d . . . . .
F34 F 0.0250(9) 0.5600(4) 0.7593(4) 0.163(6) Uani 1 1 d . . . . .
F28 F 0.2251(9) 0.5273(6) 0.6519(6) 0.202(6) Uani 1 1 d . U . . .
F32 F 0.0384(11) 0.4338(8) 0.5798(4) 0.205(6) Uani 1 1 d . U . . .
F31 F -0.0453(12) 0.4830(5) 0.5941(4) 0.194(6) Uani 1 1 d . U . . .
F33 F -0.0796(10) 0.4103(6) 0.5925(4) 0.211(7) Uani 1 1 d . 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'
Cu Cu 0.3201 1.2651 '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'
Gd Gd -0.1653 3.9035 '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
O18 Gd1 O17 73.57(19) . . ?
O18 Gd1 O13 128.9(2) . . ?
O18 Gd1 O15 129.5(2) . . ?
O10 Gd1 O18 74.42(18) . . ?
O10 Gd1 O17 72.82(19) . . ?
O10 Gd1 O13 148.8(2) . . ?
O10 Gd1 O15 72.21(19) . . ?
O12 Gd1 O18 71.84(19) . . ?
O12 Gd1 O10 138.9(2) . . ?
O12 Gd1 O17 75.58(19) . . ?
O12 Gd1 O13 72.3(2) . . ?
O12 Gd1 O15 148.9(2) . . ?
O12 Gd1 O14 95.8(2) . . ?
O12 Gd1 O16 99.37(19) . . ?
O13 Gd1 O17 129.1(2) . . ?
O15 Gd1 O17 128.30(18) . . ?
O15 Gd1 O13 76.6(2) . . ?
O14 Gd1 O18 75.96(19) . . ?
O14 Gd1 O10 98.2(2) . . ?
O14 Gd1 O17 149.5(2) . . ?
O14 Gd1 O13 72.8(2) . . ?
O14 Gd1 O15 72.5(2) . . ?
O14 Gd1 O16 134.5(2) . . ?
O16 Gd1 O18 149.53(19) . . ?
O16 Gd1 O10 97.84(19) . . ?
O16 Gd1 O17 76.00(19) . . ?
O16 Gd1 O13 71.6(2) . . ?
O16 Gd1 O15 72.4(2) . . ?
O6 Cu2 O5 87.3(2) . . ?
O6 Cu2 O8 179.2(2) . . ?
O6 Cu2 O7 92.7(2) . . ?
O8 Cu2 O5 93.1(2) . . ?
O8 Cu2 O7 86.9(2) . . ?
O7 Cu2 O5 179.7(2) . . ?
N4 Cu2 O6 90.8(3) . . ?
N4 Cu2 O5 89.8(3) . . ?
N4 Cu2 O8 89.8(2) . . ?
N4 Cu2 O7 90.5(3) . . ?
N8 Cu2 O6 89.7(3) 4_465 . ?
N8 Cu2 O5 89.5(3) 4_465 . ?
N8 Cu2 O8 89.6(2) 4_465 . ?
N8 Cu2 O7 90.2(3) 4_465 . ?
N8 Cu2 N4 179.1(3) 4_465 . ?
O4 Cu1 O2 177.9(3) . . ?
O4 Cu1 N3 92.5(2) . . ?
O4 Cu1 O3 86.5(2) . . ?
O4 Cu1 O1 90.4(2) . . ?
O4 Cu1 N7 82.8(2) . 1_455 ?
O2 Cu1 N3 86.8(2) . . ?
O2 Cu1 O3 95.5(3) . . ?
O2 Cu1 O1 90.1(3) . . ?
O2 Cu1 N7 95.2(3) . 1_455 ?
N3 Cu1 O3 96.3(2) . . ?
N3 Cu1 N7 82.1(2) . 1_455 ?
O3 Cu1 N7 169.1(2) . 1_455 ?
O1 Cu1 N3 170.9(3) . . ?
O1 Cu1 O3 92.5(3) . . ?
O1 Cu1 N7 89.7(3) . 1_455 ?
C42 O4 Cu1 129.2(6) . . ?
C67 O18 Gd1 133.2(5) . . ?
C37 O2 Cu1 127.4(6) . . ?
O10 N2 C1 126.0(6) . . ?
O10 N2 C13 120.4(6) . . ?
C1 N2 C13 113.2(7) . . ?
C2 C3 C4 117.7(7) . . ?
N2 O10 Gd1 138.3(5) . . ?
C21 C20 C19 119.8(8) . . ?
C65 O17 Gd1 133.3(5) . . ?
C47 O6 Cu2 125.1(6) . . ?
N6 O12 Gd1 137.4(5) . . ?
C55 O13 Gd1 132.0(6) . . ?
C45 O5 Cu2 119.5(6) . . ?
C60 O15 Gd1 131.5(6) . . ?
C57 O14 Gd1 131.9(6) . . ?
C52 O8 Cu2 125.9(6) . . ?
O12 N6 C18 126.3(7) . . ?
O12 N6 C29 118.9(6) . . ?
C18 N6 C29 114.1(7) . . ?
C62 O16 Gd1 131.3(6) . . ?
C18 N5 C30 112.2(7) . . ?
O11 N5 C18 125.0(7) . . ?
O11 N5 C30 122.4(7) . . ?
C50 O7 Cu2 120.1(6) . . ?
C27 C28 C24 120.5(8) . . ?
C6 N3 Cu1 123.6(5) . . ?
C5 N3 Cu1 117.8(5) . . ?
C5 N3 C6 117.4(7) . . ?
C20 C19 C18 121.3(7) . . ?
C23 C19 C20 119.0(7) . . ?
C23 C19 C18 119.7(7) . . ?
N6 C18 N5 107.8(7) . . ?
N6 C18 C19 126.6(7) . . ?
N5 C18 C19 125.5(7) . . ?
O9 N1 C1 125.4(7) . . ?
O9 N1 C12 122.5(7) . . ?
C1 N1 C12 112.0(6) . . ?
C9 N4 Cu2 121.9(5) . . ?
C10 N4 Cu2 119.3(5) . . ?
C10 N4 C9 118.8(7) . . ?
C20 C21 C24 123.1(7) . . ?
C20 C21 C22 117.2(7) . . ?
C22 C21 C24 119.7(7) . . ?
N3 C6 C2 121.6(7) . . ?
C3 C4 C7 123.0(7) . . ?
C5 C4 C3 117.6(7) . . ?
C5 C4 C7 119.4(7) . . ?
N3 C5 C4 124.9(7) . . ?
C3 C2 C1 120.7(7) . . ?
C6 C2 C3 120.8(7) . . ?
C6 C2 C1 118.5(7) . . ?
C8 C7 C4 122.6(7) . . ?
C11 C7 C4 118.9(7) . . ?
C11 C7 C8 118.5(7) . . ?
C28 C24 C21 121.1(7) . . ?
C28 C24 C25 118.2(7) . . ?
C25 C24 C21 120.8(7) . . ?
N2 C1 N1 109.2(7) . . ?
N2 C1 C2 126.1(7) . . ?
N1 C1 C2 124.5(7) . . ?
C9 C8 C7 119.1(7) . . ?
C40 O3 Cu1 121.4(6) . . ?
C35 C36 C37 121.8(8) . . ?
N7 C22 C21 124.3(7) . . ?
C35 O1 Cu1 124.6(6) . . ?
O17 C65 C66 128.6(8) . . ?
O17 C65 C69 114.5(7) . . ?
C66 C65 C69 116.8(8) . . ?
N7 C23 C19 122.4(7) . . ?
N4 C9 C8 122.3(8) . . ?
O13 C55 C56 127.5(9) . . ?
O13 C55 C59 113.9(10) . . ?
C56 C55 C59 118.5(9) . . ?
C24 C25 C26 119.0(7) . . ?
C36 C35 C39 116.2(9) . . ?
O1 C35 C36 128.5(9) . . ?
O1 C35 C39 115.3(9) . . ?
O15 C60 C61 127.1(9) . . ?
O15 C60 C64 112.1(8) . . ?
C61 C60 C64 120.8(8) . . ?
N1 C12 C15 109.8(8) . . ?
N1 C12 C13 102.2(6) . . ?
N1 C12 C14 105.5(8) . . ?
C15 C12 C13 116.6(9) . . ?
C15 C12 C14 111.5(11) . . ?
C14 C12 C13 110.3(9) . . ?
O14 C57 C58 115.3(10) . . ?
O14 C57 C56 127.5(9) . . ?
C56 C57 C58 117.1(9) . . ?
O8 C52 C53 112.4(8) . . ?
O8 C52 C51 130.0(9) . . ?
C51 C52 C53 117.6(9) . . ?
C7 C11 C10 119.5(7) . . ?
O4 C42 C41 130.7(9) . . ?
O4 C42 C43 110.9(8) . . ?
C41 C42 C43 118.4(8) . . ?
F19 C53 C52 113.1(9) . . ?
F20 C53 F19 104.0(9) . . ?
F20 C53 C52 110.8(8) . . ?
F21 C53 F19 107.5(9) . . ?
F21 C53 F20 109.7(11) . . ?
F21 C53 C52 111.3(9) . . ?
O5 C45 C46 128.0(9) . . ?
O5 C45 C49 114.7(8) . . ?
C46 C45 C49 117.3(9) . . ?
O16 C62 C61 127.2(9) . . ?
O16 C62 C63 115.2(9) . . ?
C61 C62 C63 117.6(9) . . ?
C47 C46 C45 124.7(8) . . ?
O6 C47 C46 130.8(8) . . ?
O6 C47 C48 111.2(9) . . ?
C46 C47 C48 118.0(9) . . ?
C60 C61 C62 123.6(9) . . ?
O7 C50 C51 128.3(9) . . ?
O7 C50 C54 114.6(10) . . ?
C51 C50 C54 117.0(10) . . ?
F26 C58 C57 115.8(9) . . ?
F26 C58 F27 99.9(14) . . ?
F25 C58 C57 114.5(10) . . ?
F25 C58 F26 105.9(14) . . ?
F25 C58 F27 105.8(14) . . ?
F27 C58 C57 113.5(11) . . ?
N6 C29 C30 98.9(6) . . ?
N6 C29 C32 105.6(7) . . ?
C32 C29 C30 113.9(8) . . ?
C31 C29 N6 110.3(7) . . ?
C31 C29 C30 115.0(8) . . ?
C31 C29 C32 111.9(9) . . ?
N4 C10 C11 121.8(7) . . ?
F16 C49 C45 114.7(10) . . ?
F16 C49 F17 97.9(12) . . ?
F18 C49 C45 117.0(11) . . ?
F18 C49 F16 109.2(13) . . ?
F18 C49 F17 105.1(13) . . ?
F17 C49 C45 110.8(11) . . ?
N5 C30 C29 101.2(6) . . ?
N5 C30 C34 109.7(8) . . ?
N5 C30 C33 107.0(8) . . ?
C34 C30 C29 114.5(10) . . ?
C34 C30 C33 111.5(10) . . ?
C33 C30 C29 112.2(8) . . ?
C65 C66 C67 121.1(8) . . ?
F4 C39 C35 114.1(9) . . ?
F4 C39 F5 107.0(10) . . ?
F4 C39 F6 108.8(9) . . ?
F5 C39 C35 108.3(9) . . ?
F6 C39 C35 112.2(10) . . ?
F6 C39 F5 106.0(10) . . ?
N2 C13 C12 101.1(6) . . ?
N2 C13 C17 103.1(8) . . ?
C17 C13 C12 110.3(9) . . ?
C16 C13 N2 110.0(9) . . ?
C16 C13 C12 118.0(10) . . ?
C16 C13 C17 112.6(12) . . ?
F32 C63 C62 113.1(10) . . ?
F31 C63 C62 118.7(11) . . ?
F31 C63 F32 97.5(13) . . ?
F33 C63 C62 116.3(10) . . ?
F33 C63 F32 102.2(15) . . ?
F33 C63 F31 106.4(13) . . ?
O3 C40 C41 129.5(9) . . ?
O3 C40 C44 116.4(10) . . ?
C41 C40 C44 114.1(10) . . ?
F39 C68 F38 105.8(8) . . ?
F39 C68 C67 114.1(8) . . ?
F37 C68 F39 109.3(9) . . ?
F37 C68 F38 105.8(8) . . ?
F37 C68 C67 111.4(8) . . ?
F38 C68 C67 109.9(8) . . ?
C42 C41 C40 122.3(9) . . ?
O2 C37 C36 127.3(8) . . ?
O2 C37 C38 112.9(8) . . ?
C36 C37 C38 119.8(8) . . ?
F9 C43 C42 108.1(8) . . ?
F8 C43 F9 106.6(9) . . ?
F8 C43 C42 113.4(8) . . ?
F8 C43 F7 107.5(9) . . ?
F7 C43 F9 106.9(9) . . ?
F7 C43 C42 113.9(9) . . ?
N8 C27 C28 121.7(8) . . ?
C55 C56 C57 122.3(9) . . ?
F36 C64 F35 104.0(10) . . ?
F36 C64 C60 113.8(9) . . ?
F36 C64 F34 109.0(10) . . ?
F35 C64 C60 111.8(8) . . ?
F34 C64 F35 104.2(10) . . ?
F34 C64 C60 113.2(9) . . ?
F3 C38 F2 105.4(10) . . ?
F3 C38 F1 111.7(11) . . ?
F3 C38 C37 113.1(9) . . ?
F2 C38 C37 108.1(10) . . ?
F1 C38 F2 104.9(11) . . ?
F1 C38 C37 113.0(9) . . ?
C52 C51 C50 124.4(9) . . ?
F15 C48 C47 114.3(10) . . ?
F15 C48 F14 108.1(12) . . ?
F15 C48 F13 107.0(12) . . ?
F14 C48 C47 110.4(12) . . ?
F14 C48 F13 108.1(12) . . ?
F13 C48 C47 108.8(11) . . ?
F22 C54 C50 116.0(12) . . ?
F22 C54 F24 105.1(12) . . ?
F23 C54 C50 114.1(12) . . ?
F23 C54 F22 111.6(14) . . ?
F23 C54 F24 98.9(14) . . ?
F24 C54 C50 109.2(11) . . ?
F29 C59 C55 112.2(10) . . ?
F30 C59 C55 115.9(12) . . ?
F30 C59 F29 97.2(11) . . ?
F28 C59 C55 115.2(9) . . ?
F28 C59 F29 101.2(14) . . ?
F28 C59 F30 112.5(13) . . ?
F11 C44 F12 105.2(11) . . ?
F11 C44 C40 112.2(9) . . ?
F11 C44 F10 110.7(13) . . ?
F12 C44 C40 110.6(11) . . ?
F10 C44 F12 105.7(11) . . ?
F10 C44 C40 112.0(10) . . ?
C27 N8 Cu2 120.4(5) . 4_666 ?
C27 N8 C26 119.2(7) . . ?
C26 N8 Cu2 120.3(5) . 4_666 ?
N8 C26 C25 121.4(8) . . ?
F40 C69 C65 110.0(8) . . ?
F40 C69 F41 105.3(8) . . ?
F41 C69 C65 110.5(8) . . ?
F42 C69 C65 113.8(8) . . ?
F42 C69 F40 108.0(9) . . ?
F42 C69 F41 108.9(9) . . ?
O18 C67 C66 129.7(8) . . ?
O18 C67 C68 113.6(7) . . ?
C66 C67 C68 116.6(8) . . ?
C22 N7 Cu1 115.8(5) . 1_655 ?
C22 N7 C23 117.3(7) . . ?
C23 N7 Cu1 125.0(5) . 1_655 ?
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
Gd1 O18 2.393(5) . ?
Gd1 O10 2.386(5) . ?
Gd1 O17 2.417(6) . ?
Gd1 O12 2.373(6) . ?
Gd1 O13 2.401(6) . ?
Gd1 O15 2.400(6) . ?
Gd1 O14 2.375(6) . ?
Gd1 O16 2.380(6) . ?
Cu2 O6 2.017(6) . ?
Cu2 O5 2.281(6) . ?
Cu2 O8 2.026(6) . ?
Cu2 O7 2.280(7) . ?
Cu2 N4 2.008(6) . ?
Cu2 N8 2.001(6) 4_465 ?
Cu1 O4 1.949(5) . ?
Cu1 O2 1.952(6) . ?
Cu1 N3 2.149(6) . ?
Cu1 O3 2.271(7) . ?
Cu1 O1 2.025(7) . ?
Cu1 N7 2.405(7) 1_455 ?
O4 C42 1.273(10) . ?
O18 C67 1.242(10) . ?
O2 C37 1.258(10) . ?
N2 O10 1.302(8) . ?
N2 C1 1.337(10) . ?
N2 C13 1.505(10) . ?
C3 C4 1.410(11) . ?
C3 C2 1.394(11) . ?
C20 C19 1.396(11) . ?
C20 C21 1.382(11) . ?
O17 C65 1.247(10) . ?
O6 C47 1.249(11) . ?
O12 N6 1.315(8) . ?
O13 C55 1.263(11) . ?
O5 C45 1.245(11) . ?
O15 C60 1.251(10) . ?
O14 C57 1.262(11) . ?
O8 C52 1.257(11) . ?
N6 C18 1.319(11) . ?
N6 C29 1.514(10) . ?
O16 C62 1.243(10) . ?
N5 C18 1.371(11) . ?
N5 O11 1.286(9) . ?
N5 C30 1.483(11) . ?
O7 C50 1.237(12) . ?
C28 C24 1.390(11) . ?
C28 C27 1.372(12) . ?
O9 N1 1.277(9) . ?
N3 C6 1.358(9) . ?
N3 C5 1.337(10) . ?
C19 C18 1.475(11) . ?
C19 C23 1.387(12) . ?
F4 C39 1.316(14) . ?
N1 C1 1.364(10) . ?
N1 C12 1.492(10) . ?
N4 C9 1.356(10) . ?
N4 C10 1.334(10) . ?
C21 C24 1.491(11) . ?
C21 C22 1.416(12) . ?
F39 C68 1.335(11) . ?
C6 C2 1.382(11) . ?
C4 C5 1.388(11) . ?
C4 C7 1.499(11) . ?
F9 C43 1.362(12) . ?
C2 C1 1.478(11) . ?
C7 C8 1.392(11) . ?
C7 C11 1.382(11) . ?
C24 C25 1.390(11) . ?
F37 C68 1.326(12) . ?
C8 C9 1.367(11) . ?
O3 C40 1.243(12) . ?
C36 C35 1.386(14) . ?
C36 C37 1.391(13) . ?
C22 N7 1.327(10) . ?
F38 C68 1.356(12) . ?
O1 C35 1.255(12) . ?
C65 C66 1.404(12) . ?
C65 C69 1.538(12) . ?
C23 N7 1.371(11) . ?
F36 C64 1.280(12) . ?
C55 C56 1.391(15) . ?
C55 C59 1.520(14) . ?
C25 C26 1.400(11) . ?
F8 C43 1.312(13) . ?
C35 C39 1.531(15) . ?
C15 C12 1.521(14) . ?
F15 C48 1.300(14) . ?
F35 C64 1.344(13) . ?
C60 C61 1.382(14) . ?
C60 C64 1.538(13) . ?
F5 C39 1.373(14) . ?
F19 C53 1.328(12) . ?
C12 C13 1.567(13) . ?
C12 C14 1.562(15) . ?
F20 C53 1.318(12) . ?
C57 C58 1.503(14) . ?
C57 C56 1.407(15) . ?
C52 C53 1.541(13) . ?
C52 C51 1.374(13) . ?
F6 C39 1.324(12) . ?
F3 C38 1.289(13) . ?
F11 C44 1.295(14) . ?
C11 C10 1.387(12) . ?
F12 C44 1.341(16) . ?
C42 C41 1.352(13) . ?
C42 C43 1.534(14) . ?
C53 F21 1.286(12) . ?
C45 C46 1.413(13) . ?
C45 C49 1.523(14) . ?
F29 C59 1.324(16) . ?
F2 C38 1.356(15) . ?
C62 C61 1.382(14) . ?
C62 C63 1.510(14) . ?
C46 C47 1.370(13) . ?
F7 C43 1.344(11) . ?
F1 C38 1.326(12) . ?
C47 C48 1.551(15) . ?
C50 C51 1.423(15) . ?
C50 C54 1.530(16) . ?
C58 F26 1.242(15) . ?
C58 F25 1.210(13) . ?
C58 F27 1.257(15) . ?
C29 C30 1.576(12) . ?
C29 C32 1.524(14) . ?
C29 C31 1.485(12) . ?
C49 F16 1.254(14) . ?
C49 F18 1.243(14) . ?
C49 F17 1.323(16) . ?
C30 C34 1.533(14) . ?
C30 C33 1.537(16) . ?
C66 C67 1.417(12) . ?
C13 C17 1.565(16) . ?
C13 C16 1.483(15) . ?
C63 F32 1.232(15) . ?
C63 F31 1.212(14) . ?
C63 F33 1.191(14) . ?
C40 C41 1.402(14) . ?
C40 C44 1.568(15) . ?
C68 C67 1.537(12) . ?
C37 C38 1.528(13) . ?
F22 C54 1.289(16) . ?
F23 C54 1.273(17) . ?
C27 N8 1.343(11) . ?
F24 C54 1.366(17) . ?
C64 F34 1.306(13) . ?
F14 C48 1.330(19) . ?
C48 F13 1.338(16) . ?
F30 C59 1.246(14) . ?
C59 F28 1.211(14) . ?
C44 F10 1.302(14) . ?
F40 C69 1.322(13) . ?
N8 Cu2 2.001(6) 4_666 ?
N8 C26 1.363(10) . ?
F41 C69 1.327(12) . ?
F42 C69 1.321(11) . ?
N7 Cu1 2.405(7) 1_655 ?
