#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:49:56 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706573.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_7706573
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 Dy F42 N8 O18'
_chemical_formula_sum            'C69 H45 Cu2 Dy F42 N8 O18'
_chemical_formula_weight         2361.71
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc26ybtb
_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                 103.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.120(3)
_cell_length_b                   25.617(5)
_cell_length_c                   26.711(5)
_cell_measurement_reflns_used    15984
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9664
_cell_measurement_theta_min      1.1173
_cell_volume                     9380(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  0.1071
_diffrn_reflns_av_unetI/netI     0.0800
_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            90089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.117
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4644
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         16544
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0728
_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          0.2004
_refine_ls_wR_factor_ref         0.2246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12680
_reflns_number_total             16544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00090j2.cif
_cod_data_source_block           dy-cu
_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               7706573
_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
Dy1 Dy 0.19944(2) 0.36128(2) 0.74538(2) 0.02751(14) Uani 1 1 d . . . . .
Cu2 Cu -0.29782(6) 0.23339(4) 0.50221(3) 0.0288(2) Uani 1 1 d . . . . .
Cu1 Cu -0.29273(7) 0.52104(4) 0.72899(4) 0.0321(2) Uani 1 1 d . . . . .
O4 O -0.3452(4) 0.5092(2) 0.6559(2) 0.0336(12) Uani 1 1 d . . . . .
O18 O 0.2873(3) 0.2931(2) 0.7948(2) 0.0307(11) Uani 1 1 d . . . . .
O2 O -0.2417(4) 0.5305(2) 0.8024(2) 0.0392(13) Uani 1 1 d . . . . .
N2 N 0.0717(4) 0.3564(2) 0.8396(2) 0.0256(13) Uani 1 1 d . . . . .
C3 C -0.0977(5) 0.3597(3) 0.7442(3) 0.0297(16) Uani 1 1 d . . . . .
H3 H -0.0638 0.3283 0.7468 0.036 Uiso 1 1 calc R . . . .
O10 O 0.1045(4) 0.3363(2) 0.8029(2) 0.0322(12) Uani 1 1 d . . . . .
C20 C 0.4998(5) 0.3598(3) 0.7496(3) 0.0299(16) Uani 1 1 d . . . . .
H20 H 0.4681 0.3290 0.7540 0.036 Uiso 1 1 calc R . . . .
O17 O 0.1168(3) 0.2827(2) 0.7124(2) 0.0321(12) Uani 1 1 d . . . . .
O6 O -0.2215(4) 0.1711(2) 0.5348(2) 0.0378(13) Uani 1 1 d . . . . .
O12 O 0.3002(4) 0.3226(2) 0.6976(2) 0.0321(12) Uani 1 1 d . . . . .
O13 O 0.2581(4) 0.4295(2) 0.7008(2) 0.0404(13) Uani 1 1 d . . . . .
O5 O -0.4262(4) 0.2011(2) 0.5299(2) 0.0395(13) Uani 1 1 d . . . . .
O15 O 0.1330(4) 0.4377(2) 0.7724(2) 0.0354(12) Uani 1 1 d . . . . .
O14 O 0.3246(4) 0.4032(2) 0.8053(2) 0.0365(13) Uani 1 1 d . . . . .
O8 O -0.3736(4) 0.2959(2) 0.4686(2) 0.0383(13) Uani 1 1 d . . . . .
N6 N 0.3323(4) 0.3345(3) 0.6572(2) 0.0310(14) Uani 1 1 d . . . . .
O16 O 0.0724(4) 0.3879(2) 0.6767(2) 0.0351(12) Uani 1 1 d . . . . .
N5 N 0.4224(5) 0.3627(3) 0.6075(3) 0.0385(16) Uani 1 1 d . . . . .
O7 O -0.1697(4) 0.2652(2) 0.4746(2) 0.0489(15) Uani 1 1 d . . . . .
C28 C 0.6932(6) 0.3590(3) 0.8704(3) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.7392 0.3774 0.8577 0.047 Uiso 1 1 calc R . . . .
O9 O -0.0999(4) 0.4190(3) 0.8894(2) 0.0452(15) Uani 1 1 d . . . . .
N3 N -0.1971(4) 0.4556(2) 0.7361(2) 0.0273(13) Uani 1 1 d . . . . .
C19 C 0.4801(5) 0.3848(3) 0.7017(3) 0.0296(16) Uani 1 1 d . . . . .
F4 F -0.5415(4) 0.6420(2) 0.7113(2) 0.0633(16) Uani 1 1 d . . . . .
C18 C 0.4122(5) 0.3619(3) 0.6568(3) 0.0309(17) Uani 1 1 d . . . . .
N1 N -0.0253(4) 0.3950(3) 0.8814(2) 0.0338(15) Uani 1 1 d . . . . .
N4 N -0.2544(4) 0.2738(2) 0.5675(2) 0.0309(14) Uani 1 1 d . . . . .
C21 C 0.5682(5) 0.3820(3) 0.7905(3) 0.0318(17) Uani 1 1 d . . . . .
F39 F 0.3425(4) 0.1648(2) 0.8352(3) 0.079(2) Uani 1 1 d . . . . .
C6 C -0.1316(5) 0.4426(3) 0.7793(3) 0.0275(16) Uani 1 1 d . . . . .
H6 H -0.1198 0.4658 0.8069 0.033 Uiso 1 1 calc R . . . .
C4 C -0.1678(5) 0.3727(3) 0.6995(3) 0.0311(17) Uani 1 1 d . . . . .
F9 F -0.3401(4) 0.4498(2) 0.5676(2) 0.0603(15) Uani 1 1 d . . . . .
C5 C -0.2139(5) 0.4202(3) 0.6972(3) 0.0300(16) Uani 1 1 d . . . . .
H5 H -0.2596 0.4287 0.6669 0.036 Uiso 1 1 calc R . . . .
C2 C -0.0803(5) 0.3956(3) 0.7846(3) 0.0287(16) Uani 1 1 d . . . . .
C7 C -0.1959(5) 0.3365(3) 0.6549(3) 0.0315(17) Uani 1 1 d . . . . .
C24 C 0.5972(5) 0.3564(3) 0.8420(3) 0.0320(17) Uani 1 1 d . . . . .
C1 C -0.0114(5) 0.3829(3) 0.8339(3) 0.0293(16) Uani 1 1 d . . . . .
F37 F 0.3530(4) 0.2343(2) 0.8816(2) 0.0678(17) Uani 1 1 d . . . . .
C8 C -0.1292(5) 0.3048(3) 0.6382(3) 0.0314(17) Uani 1 1 d . . . . .
H8 H -0.0640 0.3043 0.6559 0.038 Uiso 1 1 calc R . . . .
O3 O -0.1922(4) 0.5799(2) 0.7058(2) 0.0430(14) Uani 1 1 d . . . . .
C36 C -0.3439(6) 0.5989(4) 0.8175(3) 0.048(2) Uani 1 1 d . . . . .
H36 H -0.3548 0.6219 0.8425 0.058 Uiso 1 1 calc R . . . .
C22 C 0.6105(5) 0.4298(3) 0.7821(3) 0.0336(18) Uani 1 1 d . . . . .
H22 H 0.6537 0.4455 0.8098 0.040 Uiso 1 1 calc R . . . .
F38 F 0.4452(4) 0.2244(2) 0.8297(3) 0.0665(17) Uani 1 1 d . . . . .
O1 O -0.3956(4) 0.5757(2) 0.7289(2) 0.0445(14) Uani 1 1 d . . . . .
C65 C 0.1374(6) 0.2353(3) 0.7215(3) 0.0360(18) Uani 1 1 d . . . . .
C23 C 0.5282(5) 0.4322(3) 0.6969(3) 0.0336(18) Uani 1 1 d . . . . .
H23 H 0.5151 0.4489 0.6650 0.040 Uiso 1 1 calc R . . . .
C9 C -0.1617(6) 0.2745(3) 0.5950(3) 0.0387(19) Uani 1 1 d . . . . .
H9 H -0.1168 0.2532 0.5843 0.046 Uiso 1 1 calc R . . . .
F36 F 0.1662(5) 0.5446(3) 0.7976(4) 0.114(3) Uani 1 1 d . . . . .
C55 C 0.3032(6) 0.4708(3) 0.7159(4) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.5307(5) 0.3297(3) 0.8630(3) 0.0322(17) Uani 1 1 d . . . . .
H25 H 0.4652 0.3285 0.8457 0.039 Uiso 1 1 calc R . . . .
F8 F -0.4647(4) 0.4972(3) 0.5623(2) 0.0697(17) Uani 1 1 d . . . . .
O11 O 0.4943(4) 0.3835(3) 0.5935(2) 0.0503(16) Uani 1 1 d . . . . .
C35 C -0.4042(6) 0.6010(3) 0.7681(4) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.0272(9) 0.3572(5) 0.9687(4) 0.074(4) Uani 1 1 d . . . . .
H15A H -0.0159 0.3809 0.9802 0.112 Uiso 1 1 calc GR . . . .
H15B H 0.0827 0.3502 0.9966 0.112 Uiso 1 1 calc GR . . . .
H15C H -0.0065 0.3252 0.9574 0.112 Uiso 1 1 calc GR . . . .
F15 F -0.2110(5) 0.0421(3) 0.5757(3) 0.098(3) Uani 1 1 d . . . . .
F35 F 0.0548(5) 0.5113(3) 0.8246(3) 0.089(2) Uani 1 1 d . . . . .
C60 C 0.0850(6) 0.4750(3) 0.7479(3) 0.0352(18) Uani 1 1 d . . . . .
F5 F -0.5552(5) 0.6199(3) 0.7869(3) 0.086(2) Uani 1 1 d . . . . .
F19 F -0.3750(5) 0.4280(2) 0.4373(3) 0.085(2) Uani 1 1 d . . . . .
C12 C 0.0615(6) 0.3819(3) 0.9240(3) 0.0375(19) Uani 1 1 d . . . . .
F20 F -0.4613(5) 0.3883(3) 0.4785(3) 0.081(2) Uani 1 1 d . . . . .
C57 C 0.3592(6) 0.4492(4) 0.8066(4) 0.048(2) Uani 1 1 d . . . . .
C52 C -0.3385(6) 0.3377(3) 0.4557(3) 0.0382(19) Uani 1 1 d . . . . .
F6 F -0.4653(5) 0.6855(2) 0.7774(3) 0.089(2) Uani 1 1 d . . . . .
F3 F -0.1169(5) 0.5564(3) 0.8906(3) 0.087(2) Uani 1 1 d . . . . .
F11 F -0.0381(5) 0.5969(3) 0.6364(4) 0.096(3) Uani 1 1 d . . . . .
C11 C -0.2940(5) 0.3350(3) 0.6270(3) 0.0336(18) Uani 1 1 d . . . . .
H11 H -0.3409 0.3549 0.6375 0.040 Uiso 1 1 calc R . . . .
F12 F -0.0652(5) 0.6500(3) 0.6911(3) 0.094(2) Uani 1 1 d . . . . .
C42 C -0.3163(6) 0.5258(3) 0.6171(3) 0.0338(18) Uani 1 1 d . . . . .
C53 C -0.4138(7) 0.3819(4) 0.4426(4) 0.049(2) Uani 1 1 d . . . . .
C45 C -0.4275(6) 0.1541(4) 0.5418(3) 0.042(2) Uani 1 1 d . . . . .
F29 F 0.3260(9) 0.4885(4) 0.6325(3) 0.135(4) Uani 1 1 d . . . . .
F2 F -0.2363(7) 0.5193(4) 0.9093(3) 0.117(3) Uani 1 1 d . . . . .
C62 C 0.0353(6) 0.4326(3) 0.6643(3) 0.0393(19) Uani 1 1 d . . . . .
C46 C -0.3503(6) 0.1174(4) 0.5501(4) 0.048(2) Uani 1 1 d . . . . .
H46 H -0.3633 0.0832 0.5582 0.058 Uiso 1 1 calc R . . . .
F7 F -0.3566(6) 0.5215(3) 0.5249(2) 0.094(3) Uani 1 1 d . U . . .
F1 F -0.2249(7) 0.6023(4) 0.9144(3) 0.130(4) Uani 1 1 d . U . . .
C47 C -0.2560(6) 0.1296(3) 0.5467(3) 0.040(2) Uani 1 1 d . . . . .
C61 C 0.0375(6) 0.4760(4) 0.6961(4) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.0061 0.5065 0.6821 0.058 Uiso 1 1 calc R . . . .
C50 C -0.1688(6) 0.3117(4) 0.4615(4) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.4120(7) 0.4687(4) 0.8599(4) 0.049(2) Uani 1 1 d . . . . .
C29 C 0.2890(6) 0.3085(3) 0.6061(3) 0.0362(18) Uani 1 1 d . . . . .
C10 C -0.3194(6) 0.3037(4) 0.5839(3) 0.0393(19) Uani 1 1 d . . . . .
H10 H -0.3841 0.3032 0.5653 0.047 Uiso 1 1 calc R . . . .
C49 C -0.5254(7) 0.1339(4) 0.5475(5) 0.057(3) Uani 1 1 d . . . . .
C30 C 0.3367(6) 0.3416(4) 0.5696(3) 0.046(2) Uani 1 1 d . . . . .
C66 C 0.2129(6) 0.2135(3) 0.7580(3) 0.041(2) Uani 1 1 d . . . . .
H66 H 0.2196 0.1774 0.7596 0.049 Uiso 1 1 calc R . . . .
C39 C -0.4922(8) 0.6380(4) 0.7601(4) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.1190(7) 0.3442(4) 0.8952(3) 0.044(2) Uani 1 1 d . . . . .
C63 C -0.0153(7) 0.4382(4) 0.6083(4) 0.052(2) Uani 1 1 d . . . . .
C40 C -0.1876(6) 0.5854(3) 0.6609(4) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.3540(7) 0.2156(3) 0.8357(4) 0.047(2) Uani 1 1 d . . . . .
C41 C -0.2461(7) 0.5611(3) 0.6159(3) 0.047(2) Uani 1 1 d . . . . .
H41 H -0.2352 0.5701 0.5840 0.056 Uiso 1 1 calc R . . . .
C37 C -0.2688(6) 0.5639(3) 0.8301(3) 0.041(2) Uani 1 1 d . . . . .
C34 C 0.3692(8) 0.3104(6) 0.5279(4) 0.085(4) Uani 1 1 d . . . . .
H34A H 0.4025 0.3331 0.5091 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.3131 0.2955 0.5046 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.4125 0.2829 0.5436 0.127 Uiso 1 1 calc GR . . . .
F22 F -0.0568(6) 0.3801(3) 0.4553(4) 0.120(3) Uani 1 1 d . . . . .
C43 C -0.3694(8) 0.4997(4) 0.5678(3) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.3250(8) 0.2515(4) 0.6125(4) 0.060(3) Uani 1 1 d . . . . .
H32A H 0.3950 0.2509 0.6199 0.090 Uiso 1 1 calc GR . . . .
H32B H 0.2989 0.2327 0.5811 0.090 Uiso 1 1 calc GR . . . .
H32C H 0.3036 0.2355 0.6403 0.090 Uiso 1 1 calc GR . . . .
F23 F 0.0029(6) 0.3077(5) 0.4821(5) 0.183(6) Uani 1 1 d . . . . .
C27 C 0.7199(6) 0.3344(4) 0.9169(3) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.7845 0.3368 0.9354 0.049 Uiso 1 1 calc R . . . .
C56 C 0.3505(6) 0.4838(4) 0.7654(4) 0.049(2) Uani 1 1 d . . . . .
H56 H 0.3779 0.5168 0.7717 0.059 Uiso 1 1 calc R . . . .
F21 F -0.4772(6) 0.3720(3) 0.3999(3) 0.119(4) Uani 1 1 d . . . . .
F24 F -0.0631(7) 0.3156(4) 0.4059(4) 0.133(4) Uani 1 1 d . . . . .
C64 C 0.0823(7) 0.5238(4) 0.7816(4) 0.051(2) Uani 1 1 d . . . . .
C38 C -0.2102(9) 0.5615(5) 0.8866(4) 0.068(3) Uani 1 1 d . . . . .
C51 C -0.2445(7) 0.3487(4) 0.4533(4) 0.049(2) Uani 1 1 d . . . . .
H51 H -0.2301 0.3828 0.4457 0.059 Uiso 1 1 calc R . . . .
F14 F -0.1027(6) 0.1011(4) 0.5946(4) 0.139(4) Uani 1 1 d . . . . .
C48 C -0.1795(9) 0.0862(4) 0.5592(6) 0.076(4) Uani 1 1 d . . . . .
C54 C -0.0718(8) 0.3307(5) 0.4535(5) 0.068(3) Uani 1 1 d . . . . .
F26 F 0.4409(9) 0.4331(4) 0.8921(4) 0.154(5) Uani 1 1 d . . . . .
C33 C 0.2734(8) 0.3888(5) 0.5473(4) 0.072(4) Uani 1 1 d . . . . .
H33A H 0.2483 0.4049 0.5739 0.108 Uiso 1 1 calc GR . . . .
H33B H 0.2201 0.3775 0.5199 0.108 Uiso 1 1 calc GR . . . .
H33C H 0.3123 0.4137 0.5341 0.108 Uiso 1 1 calc GR . . . .
F16 F -0.5981(6) 0.1569(4) 0.5198(5) 0.144(4) Uani 1 1 d . . . . .
F25 F 0.3662(8) 0.5005(5) 0.8780(4) 0.181(6) Uani 1 1 d . U . . .
F30 F 0.3689(10) 0.5445(4) 0.6834(4) 0.173(6) Uani 1 1 d . . . . .
C59 C 0.3029(8) 0.5102(5) 0.6728(5) 0.065(3) Uani 1 1 d . . . . .
C44 C -0.1079(8) 0.6231(4) 0.6499(5) 0.066(3) Uani 1 1 d . . . . .
C31 C 0.1788(6) 0.3110(4) 0.5948(4) 0.053(2) Uani 1 1 d . . . . .
H31A H 0.1571 0.2971 0.6235 0.079 Uiso 1 1 calc GR . . . .
H31B H 0.1515 0.2908 0.5644 0.079 Uiso 1 1 calc GR . . . .
H31C H 0.1579 0.3466 0.5891 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.0950(11) 0.2866(4) 0.9012(4) 0.085(4) Uani 1 1 d . . . . .
H17A H 0.0256 0.2822 0.8944 0.127 Uiso 1 1 calc GR . . . .
H17B H 0.1243 0.2754 0.9358 0.127 Uiso 1 1 calc GR . . . .
H17C H 0.1201 0.2660 0.8773 0.127 Uiso 1 1 calc GR . . . .
F40 F -0.0227(4) 0.2009(2) 0.6983(3) 0.0705(17) Uani 1 1 d . . . . .
N8 N 0.6568(4) 0.3066(3) 0.9373(2) 0.0332(15) Uani 1 1 d . . . . .
F41 F 0.0497(4) 0.2116(2) 0.6376(2) 0.0645(16) Uani 1 1 d . . . . .
F42 F 0.0929(4) 0.1483(2) 0.6912(3) 0.0702(19) Uani 1 1 d . . . . .
C26 C 0.5631(5) 0.3047(3) 0.9104(3) 0.0345(18) Uani 1 1 d . . . . .
H26 H 0.5185 0.2860 0.9239 0.041 Uiso 1 1 calc R . . . .
F10 F -0.1440(5) 0.6576(3) 0.6146(4) 0.123(4) Uani 1 1 d . . . . .
C69 C 0.0644(6) 0.1982(3) 0.6869(4) 0.047(2) Uani 1 1 d . . . . .
C67 C 0.2793(5) 0.2443(3) 0.7926(3) 0.0350(18) Uani 1 1 d . . . . .
F18 F -0.5387(7) 0.0864(3) 0.5465(7) 0.202(8) Uani 1 1 d . . . . .
C14 C 0.1142(9) 0.4329(5) 0.9393(5) 0.088(5) Uani 1 1 d . . . . .
H14A H 0.1302 0.4485 0.9096 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.1729 0.4266 0.9653 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.0728 0.4562 0.9526 0.132 Uiso 1 1 calc GR . . . .
C16 C 0.2255(7) 0.3526(7) 0.9046(4) 0.093(5) Uani 1 1 d . . . . .
H16A H 0.2516 0.3302 0.8823 0.139 Uiso 1 1 calc GR . . . .
H16B H 0.2560 0.3446 0.9399 0.139 Uiso 1 1 calc GR . . . .
H16C H 0.2381 0.3884 0.8977 0.139 Uiso 1 1 calc GR . . . .
F27 F 0.4944(8) 0.4888(6) 0.8600(4) 0.187(6) Uani 1 1 d . . . . .
F13 F -0.1494(7) 0.0734(3) 0.5174(4) 0.121(4) Uani 1 1 d . . . . .
F17 F -0.5379(8) 0.1492(6) 0.5933(4) 0.161(5) Uani 1 1 d . . . . .
N7 N 0.5919(4) 0.4539(3) 0.7365(2) 0.0327(14) Uani 1 1 d . . . . .
F34 F 0.0185(8) 0.5579(3) 0.7592(3) 0.136(4) Uani 1 1 d . . . . .
F28 F 0.2231(8) 0.5300(5) 0.6556(6) 0.202(6) Uani 1 1 d . U . . .
F32 F 0.0312(10) 0.4578(7) 0.5826(4) 0.221(7) Uani 1 1 d . U . . .
F31 F -0.0870(11) 0.4647(7) 0.5992(4) 0.230(7) Uani 1 1 d . U . . .
F33 F -0.0472(10) 0.3984(4) 0.5847(4) 0.181(6) 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'
Dy Dy -0.1892 4.4098 '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'
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 Dy1 O10 74.89(17) . . ?
O18 Dy1 O17 74.16(18) . . ?
O18 Dy1 O13 128.82(18) . . ?
O18 Dy1 O15 129.72(19) . . ?
O10 Dy1 O17 73.01(18) . . ?
O10 Dy1 O13 148.03(19) . . ?
O10 Dy1 O15 72.26(19) . . ?
O12 Dy1 O18 71.64(18) . . ?
O12 Dy1 O10 138.95(19) . . ?
O12 Dy1 O17 75.52(18) . . ?
O12 Dy1 O13 73.01(19) . . ?
O12 Dy1 O15 148.72(19) . . ?
O13 Dy1 O17 129.38(19) . . ?
O15 Dy1 O17 128.18(17) . . ?
O15 Dy1 O13 75.8(2) . . ?
O14 Dy1 O18 75.34(18) . . ?
O14 Dy1 O10 97.63(19) . . ?
O14 Dy1 O17 149.47(18) . . ?
O14 Dy1 O12 96.23(18) . . ?
O14 Dy1 O13 73.0(2) . . ?
O14 Dy1 O15 72.56(18) . . ?
O16 Dy1 O18 149.06(18) . . ?
O16 Dy1 O10 98.11(18) . . ?
O16 Dy1 O17 74.98(18) . . ?
O16 Dy1 O12 98.50(18) . . ?
O16 Dy1 O13 71.72(19) . . ?
O16 Dy1 O15 73.23(19) . . ?
O16 Dy1 O14 135.55(19) . . ?
O6 Cu2 O5 87.5(2) . . ?
O6 Cu2 O8 179.2(2) . . ?
O6 Cu2 O7 92.3(2) . . ?
O8 Cu2 O5 93.1(2) . . ?
O8 Cu2 O7 87.1(2) . . ?
O7 Cu2 O5 179.8(2) . . ?
N4 Cu2 O6 90.7(2) . . ?
N4 Cu2 O5 90.4(2) . . ?
N4 Cu2 O8 89.8(2) . . ?
N4 Cu2 O7 89.8(2) . . ?
N8 Cu2 O6 89.8(2) 4_465 . ?
N8 Cu2 O5 88.9(2) 4_465 . ?
N8 Cu2 O8 89.7(2) 4_465 . ?
N8 Cu2 O7 91.0(3) 4_465 . ?
N8 Cu2 N4 179.1(3) 4_465 . ?
O4 Cu1 N3 92.7(2) . . ?
O4 Cu1 O3 86.7(2) . . ?
O4 Cu1 O1 90.4(2) . . ?
O4 Cu1 N7 82.5(2) . 1_455 ?
O2 Cu1 O4 178.1(2) . . ?
O2 Cu1 N3 86.2(2) . . ?
O2 Cu1 O3 95.1(2) . . ?
O2 Cu1 O1 90.4(2) . . ?
O2 Cu1 N7 95.7(2) . 1_455 ?
N3 Cu1 O3 97.1(2) . . ?
N3 Cu1 N7 81.8(2) . 1_455 ?
O3 Cu1 N7 169.0(2) . 1_455 ?
O1 Cu1 N3 170.5(2) . . ?
O1 Cu1 O3 92.1(2) . . ?
O1 Cu1 N7 89.7(2) . 1_455 ?
C42 O4 Cu1 130.3(5) . . ?
C67 O18 Dy1 133.0(5) . . ?
C37 O2 Cu1 126.4(5) . . ?
O10 N2 C1 125.7(6) . . ?
O10 N2 C13 120.8(6) . . ?
C1 N2 C13 112.8(6) . . ?
C2 C3 C4 117.6(7) . . ?
N2 O10 Dy1 138.9(4) . . ?
C21 C20 C19 118.7(7) . . ?
C65 O17 Dy1 132.3(5) . . ?
C47 O6 Cu2 126.1(5) . . ?
N6 O12 Dy1 136.8(4) . . ?
C55 O13 Dy1 132.4(6) . . ?
C45 O5 Cu2 119.7(5) . . ?
C60 O15 Dy1 132.4(5) . . ?
C57 O14 Dy1 131.7(6) . . ?
C52 O8 Cu2 126.5(5) . . ?
O12 N6 C18 126.3(6) . . ?
O12 N6 C29 120.0(6) . . ?
C18 N6 C29 112.8(6) . . ?
C62 O16 Dy1 131.1(5) . . ?
C18 N5 C30 113.5(7) . . ?
O11 N5 C18 124.4(7) . . ?
O11 N5 C30 121.8(7) . . ?
C50 O7 Cu2 120.0(6) . . ?
C27 C28 C24 119.8(7) . . ?
C6 N3 Cu1 124.3(5) . . ?
C6 N3 C5 117.0(6) . . ?
C5 N3 Cu1 117.8(5) . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 C23 118.9(7) . . ?
C23 C19 C18 120.2(7) . . ?
N6 C18 N5 107.6(7) . . ?
N6 C18 C19 126.5(7) . . ?
N5 C18 C19 125.9(7) . . ?
O9 N1 C1 124.9(6) . . ?
O9 N1 C12 122.4(6) . . ?
C1 N1 C12 112.4(6) . . ?
C9 N4 Cu2 122.8(5) . . ?
C9 N4 C10 117.9(7) . . ?
C10 N4 Cu2 119.2(5) . . ?
C20 C21 C24 122.0(7) . . ?
C20 C21 C22 118.0(7) . . ?
C22 C21 C24 119.9(7) . . ?
N3 C6 C2 122.4(7) . . ?
C3 C4 C7 122.4(7) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C7 119.0(7) . . ?
N3 C5 C4 124.3(7) . . ?
C3 C2 C6 120.0(6) . . ?
C3 C2 C1 120.2(7) . . ?
C6 C2 C1 119.7(6) . . ?
C8 C7 C4 123.2(7) . . ?
C8 C7 C11 118.1(7) . . ?
C11 C7 C4 118.7(7) . . ?
C28 C24 C21 120.0(7) . . ?
C25 C24 C28 118.1(7) . . ?
C25 C24 C21 121.9(7) . . ?
N2 C1 N1 109.2(6) . . ?
N2 C1 C2 126.1(7) . . ?
N1 C1 C2 124.7(6) . . ?
C9 C8 C7 118.8(7) . . ?
C40 O3 Cu1 122.0(5) . . ?
C37 C36 C35 121.4(8) . . ?
N7 C22 C21 123.5(7) . . ?
C35 O1 Cu1 124.6(5) . . ?
O17 C65 C66 129.1(7) . . ?
O17 C65 C69 113.0(7) . . ?
C66 C65 C69 117.9(7) . . ?
N7 C23 C19 122.2(7) . . ?
N4 C9 C8 123.5(7) . . ?
O13 C55 C56 127.4(9) . . ?
O13 C55 C59 114.0(9) . . ?
C56 C55 C59 118.6(9) . . ?
C24 C25 C26 119.2(7) . . ?
C36 C35 C39 116.6(8) . . ?
O1 C35 C36 127.6(8) . . ?
O1 C35 C39 115.8(8) . . ?
O15 C60 C61 127.1(8) . . ?
O15 C60 C64 113.3(7) . . ?
C61 C60 C64 119.6(8) . . ?
N1 C12 C15 109.5(7) . . ?
N1 C12 C13 101.0(6) . . ?
N1 C12 C14 105.7(7) . . ?
C15 C12 C13 115.2(8) . . ?
C14 C12 C15 111.9(9) . . ?
C14 C12 C13 112.6(9) . . ?
O14 C57 C58 115.3(9) . . ?
O14 C57 C56 127.3(9) . . ?
C56 C57 C58 117.4(8) . . ?
O8 C52 C53 113.0(8) . . ?
O8 C52 C51 129.4(8) . . ?
C51 C52 C53 117.6(8) . . ?
C10 C11 C7 118.9(7) . . ?
O4 C42 C41 128.7(8) . . ?
O4 C42 C43 111.9(7) . . ?
C41 C42 C43 119.4(8) . . ?
F19 C53 C52 113.6(8) . . ?
F20 C53 F19 105.4(9) . . ?
F20 C53 C52 111.9(7) . . ?
F21 C53 F19 107.4(9) . . ?
F21 C53 F20 107.7(9) . . ?
F21 C53 C52 110.5(8) . . ?
O5 C45 C46 128.6(8) . . ?
O5 C45 C49 115.1(8) . . ?
C46 C45 C49 116.3(8) . . ?
O16 C62 C61 127.9(8) . . ?
O16 C62 C63 114.4(8) . . ?
C61 C62 C63 117.8(8) . . ?
C47 C46 C45 123.6(8) . . ?
O6 C47 C46 130.5(8) . . ?
O6 C47 C48 112.2(8) . . ?
C46 C47 C48 117.3(8) . . ?
C60 C61 C62 121.9(8) . . ?
O7 C50 C51 129.1(9) . . ?
O7 C50 C54 114.7(9) . . ?
C51 C50 C54 116.2(9) . . ?
F26 C58 C57 114.1(8) . . ?
F26 C58 F27 98.4(11) . . ?
F25 C58 C57 113.9(9) . . ?
F25 C58 F26 109.4(12) . . ?
F25 C58 F27 107.5(12) . . ?
F27 C58 C57 112.2(9) . . ?
N6 C29 C30 100.6(6) . . ?
N6 C29 C32 105.5(6) . . ?
N6 C29 C31 109.8(7) . . ?
C32 C29 C30 113.7(8) . . ?
C31 C29 C30 115.4(7) . . ?
C31 C29 C32 110.9(8) . . ?
N4 C10 C11 122.8(7) . . ?
F16 C49 C45 114.5(9) . . ?
F16 C49 F17 97.6(11) . . ?
F18 C49 C45 118.2(9) . . ?
F18 C49 F16 110.6(12) . . ?
F18 C49 F17 105.0(12) . . ?
F17 C49 C45 108.4(10) . . ?
N5 C30 C29 100.0(6) . . ?
N5 C30 C34 110.6(7) . . ?
N5 C30 C33 106.3(8) . . ?
C34 C30 C29 115.0(9) . . ?
C34 C30 C33 112.2(9) . . ?
C33 C30 C29 111.8(8) . . ?
C65 C66 C67 121.6(8) . . ?
F4 C39 C35 113.7(8) . . ?
F4 C39 F5 106.9(9) . . ?
F5 C39 C35 109.1(8) . . ?
F6 C39 F4 108.2(8) . . ?
F6 C39 C35 111.3(8) . . ?
F6 C39 F5 107.4(9) . . ?
N2 C13 C12 101.3(6) . . ?
N2 C13 C17 104.3(8) . . ?
C17 C13 C12 112.7(8) . . ?
C16 C13 N2 109.2(8) . . ?
C16 C13 C12 116.7(9) . . ?
C16 C13 C17 111.3(10) . . ?
F32 C63 C62 115.1(10) . . ?
F32 C63 F31 101.7(14) . . ?
F32 C63 F33 104.2(13) . . ?
F31 C63 C62 115.7(10) . . ?
F31 C63 F33 100.4(12) . . ?
F33 C63 C62 117.5(9) . . ?
O3 C40 C41 128.3(8) . . ?
O3 C40 C44 117.6(9) . . ?
C41 C40 C44 114.1(9) . . ?
F39 C68 F37 110.0(9) . . ?
F39 C68 F38 106.5(8) . . ?
F39 C68 C67 113.7(7) . . ?
F37 C68 F38 105.8(7) . . ?
F37 C68 C67 111.2(7) . . ?
F38 C68 C67 109.2(8) . . ?
C42 C41 C40 123.5(8) . . ?
O2 C37 C36 129.3(8) . . ?
O2 C37 C38 112.6(8) . . ?
C36 C37 C38 118.0(8) . . ?
F9 C43 C42 109.7(8) . . ?
F8 C43 F9 105.0(8) . . ?
F8 C43 C42 113.6(8) . . ?
F8 C43 F7 105.7(8) . . ?
F7 C43 F9 106.9(8) . . ?
F7 C43 C42 115.3(8) . . ?
N8 C27 C28 123.0(7) . . ?
C55 C56 C57 122.5(8) . . ?
F36 C64 F35 104.6(9) . . ?
F36 C64 C60 112.4(8) . . ?
F36 C64 F34 111.2(10) . . ?
F35 C64 C60 111.1(8) . . ?
F34 C64 F35 104.3(9) . . ?
F34 C64 C60 112.7(8) . . ?
F3 C38 F2 105.5(10) . . ?
F3 C38 F1 108.9(10) . . ?
F3 C38 C37 112.3(9) . . ?
F2 C38 C37 109.6(10) . . ?
F1 C38 F2 106.8(11) . . ?
F1 C38 C37 113.4(9) . . ?
C52 C51 C50 124.2(8) . . ?
F15 C48 C47 114.6(9) . . ?
F14 C48 F15 107.0(11) . . ?
F14 C48 C47 111.3(11) . . ?
F14 C48 F13 107.5(11) . . ?
F13 C48 F15 105.7(11) . . ?
F13 C48 C47 110.4(10) . . ?
F22 C54 C50 117.3(10) . . ?
F22 C54 F23 108.9(11) . . ?
F22 C54 F24 105.4(11) . . ?
F23 C54 C50 114.2(11) . . ?
F23 C54 F24 100.3(12) . . ?
F24 C54 C50 109.1(9) . . ?
F29 C59 C55 112.2(10) . . ?
F30 C59 C55 114.9(11) . . ?
F30 C59 F29 99.4(11) . . ?
F28 C59 C55 113.1(9) . . ?
F28 C59 F29 104.8(14) . . ?
F28 C59 F30 111.2(13) . . ?
F11 C44 F12 105.9(10) . . ?
F11 C44 C40 111.0(8) . . ?
F12 C44 C40 111.9(10) . . ?
F10 C44 F11 109.6(11) . . ?
F10 C44 F12 105.7(10) . . ?
F10 C44 C40 112.4(9) . . ?
C27 N8 Cu2 121.2(5) . 4_666 ?
C26 N8 Cu2 121.1(5) . 4_666 ?
C26 N8 C27 117.6(7) . . ?
N8 C26 C25 122.2(7) . . ?
F40 C69 C65 110.5(8) . . ?
F41 C69 C65 111.1(7) . . ?
F41 C69 F40 106.2(7) . . ?
F41 C69 F42 107.7(8) . . ?
F42 C69 C65 113.3(7) . . ?
F42 C69 F40 107.7(8) . . ?
O18 C67 C66 129.3(7) . . ?
O18 C67 C68 113.5(6) . . ?
C66 C67 C68 117.1(7) . . ?
C22 N7 Cu1 114.7(5) . 1_655 ?
C22 N7 C23 118.6(7) . . ?
C23 N7 Cu1 124.8(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
Dy1 O18 2.356(5) . ?
Dy1 O10 2.356(5) . ?
Dy1 O17 2.386(5) . ?
Dy1 O12 2.346(5) . ?
Dy1 O13 2.373(6) . ?
Dy1 O15 2.358(5) . ?
Dy1 O14 2.341(5) . ?
Dy1 O16 2.340(5) . ?
Cu2 O6 2.005(5) . ?
Cu2 O5 2.270(6) . ?
Cu2 O8 2.015(6) . ?
Cu2 O7 2.262(7) . ?
Cu2 N4 1.995(6) . ?
Cu2 N8 1.984(6) 4_465 ?
Cu1 O4 1.939(5) . ?
Cu1 O2 1.936(5) . ?
Cu1 N3 2.132(6) . ?
Cu1 O3 2.258(6) . ?
Cu1 O1 2.017(6) . ?
Cu1 N7 2.409(6) 1_455 ?
O4 C42 1.274(9) . ?
O18 C67 1.256(9) . ?
O2 C37 1.249(10) . ?
N2 O10 1.286(8) . ?
N2 C1 1.333(9) . ?
N2 C13 1.508(9) . ?
C3 C4 1.396(10) . ?
C3 C2 1.393(10) . ?
C20 C19 1.397(10) . ?
C20 C21 1.395(11) . ?
O17 C65 1.259(9) . ?
O6 C47 1.242(10) . ?
O12 N6 1.304(8) . ?
O13 C55 1.250(10) . ?
O5 C45 1.248(10) . ?
O15 C60 1.261(9) . ?
O14 C57 1.273(11) . ?
O8 C52 1.262(10) . ?
N6 C18 1.331(10) . ?
N6 C29 1.508(10) . ?
O16 C62 1.269(10) . ?
N5 C18 1.358(10) . ?
N5 O11 1.279(9) . ?
N5 C30 1.482(10) . ?
O7 C50 1.244(11) . ?
C28 C24 1.387(11) . ?
C28 C27 1.362(11) . ?
O9 N1 1.281(8) . ?
N3 C6 1.337(9) . ?
N3 C5 1.357(9) . ?
C19 C18 1.466(11) . ?
C19 C23 1.414(11) . ?
F4 C39 1.325(12) . ?
N1 C1 1.365(10) . ?
N1 C12 1.497(10) . ?
N4 C9 1.339(10) . ?
N4 C10 1.345(10) . ?
C21 C24 1.489(10) . ?
C21 C22 1.405(11) . ?
F39 C68 1.311(10) . ?
C6 C2 1.396(11) . ?
C4 C5 1.375(11) . ?
C4 C7 1.487(11) . ?
F9 C43 1.345(12) . ?
C2 C1 1.474(10) . ?
C7 C8 1.394(11) . ?
C7 C11 1.407(10) . ?
C24 C25 1.382(11) . ?
F37 C68 1.318(11) . ?
C8 C9 1.375(11) . ?
O3 C40 1.224(11) . ?
C36 C35 1.389(12) . ?
C36 C37 1.369(12) . ?
C22 N7 1.334(10) . ?
F38 C68 1.354(11) . ?
O1 C35 1.261(10) . ?
C65 C66 1.379(11) . ?
C65 C69 1.538(11) . ?
C23 N7 1.335(10) . ?
F36 C64 1.276(11) . ?
C55 C56 1.372(14) . ?
C55 C59 1.530(13) . ?
C25 C26 1.396(11) . ?
F8 C43 1.320(12) . ?
C35 C39 1.537(13) . ?
C15 C12 1.529(13) . ?
F15 C48 1.328(12) . ?
F35 C64 1.335(13) . ?
C60 C61 1.386(12) . ?
C60 C64 1.547(12) . ?
F5 C39 1.351(12) . ?
F19 C53 1.323(11) . ?
C12 C13 1.575(12) . ?
C12 C14 1.512(13) . ?
F20 C53 1.306(11) . ?
C57 C58 1.524(13) . ?
C57 C56 1.396(13) . ?
C52 C53 1.536(12) . ?
C52 C51 1.372(12) . ?
F6 C39 1.325(11) . ?
F3 C38 1.302(13) . ?
F11 C44 1.312(13) . ?
C11 C10 1.379(11) . ?
F12 C44 1.315(14) . ?
C42 C41 1.348(12) . ?
C42 C43 1.506(12) . ?
C53 F21 1.294(11) . ?
C45 C46 1.417(13) . ?
C45 C49 1.519(13) . ?
F29 C59 1.320(15) . ?
F2 C38 1.333(16) . ?
C62 C61 1.394(13) . ?
C62 C63 1.502(12) . ?
C46 C47 1.391(12) . ?
F7 C43 1.325(10) . ?
F1 C38 1.328(12) . ?
C47 C48 1.529(13) . ?
C50 C51 1.405(13) . ?
C50 C54 1.515(14) . ?
C58 F26 1.252(13) . ?
C58 F25 1.211(12) . ?
C58 F27 1.271(13) . ?
C29 C30 1.562(12) . ?
C29 C32 1.542(13) . ?
C29 C31 1.514(12) . ?
C49 F16 1.259(13) . ?
C49 F18 1.231(13) . ?
C49 F17 1.334(15) . ?
C30 C34 1.528(14) . ?
C30 C33 1.538(14) . ?
C66 C67 1.391(11) . ?
C13 C17 1.532(15) . ?
C13 C16 1.480(14) . ?
C63 F32 1.171(13) . ?
C63 F31 1.196(13) . ?
C63 F33 1.226(13) . ?
C40 C41 1.428(13) . ?
C40 C44 1.564(13) . ?
C68 C67 1.549(11) . ?
C37 C38 1.540(13) . ?
F22 C54 1.283(14) . ?
F23 C54 1.287(14) . ?
C27 N8 1.352(10) . ?
F24 C54 1.363(14) . ?
C64 F34 1.293(11) . ?
F14 C48 1.313(17) . ?
C48 F13 1.328(15) . ?
F30 C59 1.263(14) . ?
C59 F28 1.220(13) . ?
C44 F10 1.304(12) . ?
F40 C69 1.340(11) . ?
N8 Cu2 1.984(6) 4_666 ?
N8 C26 1.346(9) . ?
F41 C69 1.327(11) . ?
F42 C69 1.336(10) . ?
N7 Cu1 2.409(6) 1_655 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 93.1 13.0 ?
2 -0.253 0.212 0.758 215.8 35.7 ?
3 -0.253 0.288 0.258 215.8 36.8 ?
4 0.000 0.500 0.500 93.1 13.0 ?
5 0.253 0.712 0.742 215.8 36.4 ?
6 0.253 0.788 0.242 215.8 37.4 ?
7 0.500 0.000 0.500 77.5 15.3 ?
8 0.500 0.500 0.000 77.5 15.3 ?
