# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a180918c_sq
_audit_block_doi                 10.5517/ccdc.csd.cc21t7sx
_database_code_depnum_ccdc_archive 'CCDC 1901099'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cu1.5 F36 N8 O16 Tb'
_chemical_formula_sum            'C52 H40 Cu1.50 F36 N8 O16 Tb'
_chemical_formula_weight         1971.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9225(2)
_cell_length_b                   18.3300(3)
_cell_length_c                   20.3485(4)
_cell_angle_alpha                94.5361(15)
_cell_angle_beta                 92.4970(15)
_cell_angle_gamma                95.6302(15)
_cell_volume                     4405.71(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18887
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.7450
_cell_measurement_theta_min      2.3900
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    5.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1937
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30960
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -48.00   1.00    1.27    --  -41.49 125.00  30.00   43
  2  ω    -63.00  32.00   1.00    1.27    --  -41.49  38.00-150.00   95
  3  ω    -30.00  -2.00   1.00    1.27    --  -41.49 125.00  30.00   28
  4  ω   -116.00 -17.00   1.00    1.27    --  -41.49 -38.00  30.00   99
  5  ω     25.00  52.00   1.00    1.27    --   41.49-125.00  30.00   27
  6  ω     21.00  69.00   1.00    1.27    --   41.49 -77.00-150.00   48
  7  ω     15.00 101.00   1.00    1.27    --   41.49  57.00 -30.00   86
  8  ω     42.00 107.00   1.00    5.10    --  107.08 -95.00-120.00   65
  9  ω     52.00 118.00   1.00    5.10    --  107.08-125.00-180.00   66
 10  ω     32.00 135.00   1.00    5.10    --  107.08 -30.00-180.00  103
 11  ω     70.00 117.00   1.00    5.10    --  107.08  15.00 120.00   47
 12  ω     83.00 118.00   1.00    5.10    --  107.08-125.00  30.00   35
 13  ω     50.00  76.00   1.00    5.10    --  107.08 -95.00 -60.00   26
 14  ω     82.00 153.00   1.00    5.10    --  107.08  30.00  30.00   71
 15  ω     37.00  63.00   1.00    5.10    --  107.08-125.00  30.00   26
 16  ω     54.00 137.00   1.00    5.10    --  107.08  15.00-180.00   83
 17  ω     40.00 132.00   1.00    5.10    --  107.08 -61.00 -60.00   92
 18  ω    126.00 152.00   1.00    5.10    --  107.08 125.00-120.00   26
 19  ω    105.00 178.00   1.00    5.10    --  107.08 125.00 -60.00   73
 20  ω    106.00 138.00   1.00    5.10    --  107.08 125.00 -30.00   32
 21  ω     96.00 140.00   1.00    5.10    --  107.08 -77.00 -30.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0595364000
_diffrn_orient_matrix_UB_12      -0.0600943000
_diffrn_orient_matrix_UB_13      -0.0503967000
_diffrn_orient_matrix_UB_21      -0.1100370000
_diffrn_orient_matrix_UB_22      0.0373110000
_diffrn_orient_matrix_UB_23      0.0043636000
_diffrn_orient_matrix_UB_31      0.0353738000
_diffrn_orient_matrix_UB_32      0.0466846000
_diffrn_orient_matrix_UB_33      -0.0567850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14815
_reflns_number_total             15726
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         15726
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+3.6248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_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. Restrained distances
 F18-C37 = F18A-C37 = F17-C37 = F17A-C37 = F16-C37 = F16A-C37
 1.35 with sigma of 0.01
 F32-C48 = F33A-C48 = F33-C48 = F31A-C48 = F31-C48 = F32A-C48
 1.35 with sigma of 0.01
 F35-C52 = F35A-C52 = F36-C52 = F36A-C52 = F34-C52 = F34A-C52
 1.35 with sigma of 0.01
 F18-F16 \\sim F16-F17
 with sigma of 0.001
 F17-F18 \\sim F18-F16
 with sigma of 0.001
 F16-F17 \\sim F17-F18
 with sigma of 0.001
 F18A-F16A \\sim F16A-F17A
 with sigma of 0.001
 F17A-F18A \\sim F18A-F16A
 with sigma of 0.001
 F16A-F17A \\sim F17A-F18A
 with sigma of 0.001
 F32-F33 \\sim F33-F31
 with sigma of 0.001
 F31-F32 \\sim F32-F33
 with sigma of 0.001
 F33-F31 \\sim F31-F32
 with sigma of 0.001
 F32A-F33A \\sim F33A-F31A
 with sigma of 0.001
 F31A-F32A \\sim F32A-F33A
 with sigma of 0.001
 F33A-F31A \\sim F31A-F32A
 with sigma of 0.001
 F36-F34 \\sim F34-F35
 with sigma of 0.001
 F35-F36 \\sim F36-F34
 with sigma of 0.001
 F34-F35 \\sim F35-F36
 with sigma of 0.001
 F35A-F36A \\sim F36A-F34A
 with sigma of 0.001
 F34A-F35A \\sim F35A-F36A
 with sigma of 0.001
 F36A-F34A \\sim F34A-F35A
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F34) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F21) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F16) \\sim Ueq, Uanis(F32) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F16) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F16A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(F34) \\sim Ueq, Uanis(F32A) \\sim Ueq, Uanis(F31) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
Uanis(F31A) \\sim Ueq, Uanis(F33) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F18) = Uanis(F18A)
Uanis(F17) = Uanis(F17A)
Uanis(F16) = Uanis(F16A)
Uanis(F32) = Uanis(F32A)
Uanis(F33A) = Uanis(F33)
Uanis(F35) = Uanis(F35A)
Uanis(F36) = Uanis(F36A)
Uanis(F34) = Uanis(F34A)
4. Others
 Sof(F18A)=Sof(F17A)=Sof(F16A)=1-FVAR(1)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F32A)=Sof(F33A)=Sof(F31A)=1-FVAR(2)
 Sof(F31)=Sof(F32)=Sof(F33)=FVAR(2)
 Sof(F34A)=Sof(F35A)=Sof(F36A)=1-FVAR(3)
 Sof(F34)=Sof(F35)=Sof(F36)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C20(H20), C21(H21), C25(H25), C30(H30), C35(H35), C40(H40),
 C45(H45), C50(H50)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.26270(2) 0.65163(2) 0.31069(2) 0.02134(7) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 1.0000 0.5000 0.02438(14) Uani 1 2 d S T P . .
Cu2 Cu 0.20407(4) 0.23879(3) 0.14474(3) 0.03249(12) Uani 1 1 d . . . . .
F1 F 0.2460(3) 1.21703(14) 0.5463(2) 0.0901(13) Uani 1 1 d . . . . .
F2 F 0.3805(2) 1.15663(17) 0.57900(14) 0.0636(8) Uani 1 1 d . . . . .
F3 F 0.3267(2) 1.14761(16) 0.47820(12) 0.0547(7) Uani 1 1 d . . . . .
F4 F 0.0332(3) 0.9778(2) 0.72271(13) 0.0676(8) Uani 1 1 d . . . . .
F5 F 0.2101(3) 1.01183(18) 0.73292(13) 0.0790(11) Uani 1 1 d . . . . .
F6 F 0.1497(3) 0.90632(15) 0.68640(14) 0.0601(7) Uani 1 1 d . . . . .
F7 F 0.4994(3) 0.88886(14) 0.29157(16) 0.0684(8) Uani 1 1 d . U . . .
F8 F 0.4933(3) 0.83712(17) 0.19304(14) 0.0689(9) Uani 1 1 d . U . . .
F9 F 0.6450(2) 0.84685(16) 0.25381(16) 0.0655(8) Uani 1 1 d . U . . .
F10 F 0.7348(2) 0.61456(17) 0.30269(15) 0.0603(7) Uani 1 1 d . . . . .
F11 F 0.6366(2) 0.5736(2) 0.38073(15) 0.0692(9) Uani 1 1 d . . . . .
F12 F 0.6091(2) 0.52310(16) 0.28153(18) 0.0681(8) Uani 1 1 d . . . . .
F13 F -0.1507(2) 0.64770(19) 0.44116(14) 0.0625(8) Uani 1 1 d . . . . .
F14 F -0.0343(3) 0.56649(14) 0.45020(15) 0.0621(8) Uani 1 1 d . . . . .
F15 F -0.0029(2) 0.67117(15) 0.50464(10) 0.0480(6) Uani 1 1 d . . . . .
F16 F -0.0795(5) 0.8455(4) 0.2964(3) 0.0676(14) Uani 0.617(8) 1 d D U . A 1
F17 F 0.0545(5) 0.8443(3) 0.2290(3) 0.0638(14) Uani 0.617(8) 1 d D U . A 1
F18 F -0.0874(6) 0.7615(4) 0.2158(3) 0.0844(19) Uani 0.617(8) 1 d D U . A 1
F19 F 0.1696(3) 0.44120(17) 0.43948(14) 0.0753(10) Uani 1 1 d . U . . .
F20 F 0.1005(3) 0.36072(15) 0.36597(16) 0.0720(9) Uani 1 1 d . U . . .
F21 F 0.2777(3) 0.3961(2) 0.3735(2) 0.0971(13) Uani 1 1 d . U . . .
F22 F -0.1497(2) 0.47635(17) 0.23278(18) 0.0671(8) Uani 1 1 d . . . . .
F23 F -0.1100(2) 0.58316(15) 0.19869(14) 0.0528(6) Uani 1 1 d . . . . .
F24 F -0.0447(2) 0.49003(19) 0.14966(14) 0.0672(8) Uani 1 1 d . . . . .
F25 F -0.1779(2) 0.21607(19) 0.12907(14) 0.0615(7) Uani 1 1 d . . . . .
F26 F -0.1502(3) 0.31862(18) 0.1844(2) 0.0784(10) Uani 1 1 d . . . . .
F27 F -0.2016(2) 0.2213(2) 0.23208(15) 0.0758(10) Uani 1 1 d . . . . .
F28 F 0.0953(3) 0.19542(19) 0.38652(13) 0.0643(8) Uani 1 1 d . . . . .
F29 F 0.1965(3) 0.12018(14) 0.33769(14) 0.0630(8) Uani 1 1 d . . . . .
F30 F 0.2659(2) 0.23016(15) 0.36649(13) 0.0582(7) Uani 1 1 d . . . . .
F31 F 0.5931(5) 0.2732(3) 0.1128(4) 0.092(2) Uani 0.635(10) 1 d D U . B 1
F32 F 0.5607(6) 0.1677(4) 0.1530(3) 0.0836(15) Uani 0.635(10) 1 d D U . B 1
F33 F 0.5819(6) 0.1727(4) 0.0483(3) 0.0693(15) Uani 0.635(10) 1 d D U . B 1
F34 F 0.3095(8) 0.2257(7) -0.1020(5) 0.0802(19) Uani 0.500(14) 1 d D U . C 1
F35 F 0.1366(8) 0.1858(5) -0.0818(7) 0.0698(17) Uani 0.500(14) 1 d D U . C 1
F36 F 0.1931(9) 0.3032(4) -0.0667(6) 0.0638(17) Uani 0.500(14) 1 d D U . C 1
O1 O 0.35213(19) 0.70029(12) 0.41238(10) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.1874(3) 0.75559(16) 0.60931(12) 0.0402(6) Uani 1 1 d . . . . .
O3 O 0.3139(2) 0.63303(13) 0.20063(11) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.1414(3) 0.50009(16) 0.01575(13) 0.0457(7) Uani 1 1 d . . . . .
O5 O 0.1298(2) 1.07458(13) 0.50100(11) 0.0281(5) Uani 1 1 d . . . . .
O6 O 0.0356(2) 0.97825(12) 0.59085(11) 0.0269(5) Uani 1 1 d . . . . .
O7 O 0.3899(2) 0.75346(13) 0.29001(11) 0.0298(5) Uani 1 1 d . . . . .
O8 O 0.4438(2) 0.60936(13) 0.31262(12) 0.0299(5) Uani 1 1 d . . . . .
O9 O 0.12219(19) 0.64494(13) 0.38889(11) 0.0260(5) Uani 1 1 d . . . . .
O10 O 0.14182(19) 0.74261(13) 0.28995(11) 0.0273(5) Uani 1 1 d . . . . .
O11 O 0.2410(2) 0.52958(13) 0.33750(12) 0.0293(5) Uani 1 1 d . . . . .
O12 O 0.09948(19) 0.59090(13) 0.24861(11) 0.0278(5) Uani 1 1 d . . . . .
O13 O 0.0435(2) 0.24637(15) 0.14826(12) 0.0347(5) Uani 1 1 d . . . . .
O14 O 0.2170(2) 0.21692(16) 0.23657(13) 0.0400(6) Uani 1 1 d . . . . .
O15 O 0.3599(2) 0.21715(17) 0.14029(15) 0.0438(7) Uani 1 1 d . . . . .
O16 O 0.1845(2) 0.23635(15) 0.04863(13) 0.0378(6) Uani 1 1 d . . . . .
N2 N 0.2461(2) 0.72423(16) 0.56697(13) 0.0279(6) Uani 1 1 d . . . . .
N1 N 0.3228(2) 0.69806(15) 0.47403(13) 0.0238(5) Uani 1 1 d . . . . .
N3 N 0.1170(2) 0.90374(15) 0.46653(14) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.1897(2) 0.89693(15) 0.41718(14) 0.0261(6) Uani 1 1 d . . . . .
N5 N 0.2586(2) 0.61745(16) 0.14386(13) 0.0281(6) Uani 1 1 d . . . . .
N6 N 0.1767(3) 0.55485(17) 0.05628(14) 0.0343(7) Uani 1 1 d . . . . .
N7 N 0.3278(2) 0.40256(17) 0.20071(15) 0.0312(6) Uani 1 1 d . . . . .
N8 N 0.2538(3) 0.36216(17) 0.15635(15) 0.0327(6) Uani 1 1 d . . . . .
C0AA C 0.2584(3) 0.74310(17) 0.50404(15) 0.0218(6) Uani 1 1 d . . . . .
C1AA C 0.3802(3) 0.65170(18) 0.52024(17) 0.0284(7) Uani 1 1 d . . . . .
C2AA C 0.2994(3) 0.6554(2) 0.57871(17) 0.0326(7) Uani 1 1 d . . . . .
C4 C 0.3876(4) 0.5749(2) 0.4872(2) 0.0426(9) Uani 1 1 d . . . . .
H4A H 0.3134 0.5534 0.4719 0.064 Uiso 1 1 calc GR . . . .
H4B H 0.4188 0.5448 0.5184 0.064 Uiso 1 1 calc GR . . . .
H4C H 0.4351 0.5781 0.4504 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.4978(3) 0.6914(3) 0.5363(2) 0.0462(10) Uani 1 1 d . . . . .
H5A H 0.5368 0.6958 0.4963 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.5392 0.6638 0.5655 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.4916 0.7395 0.5573 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.2049(4) 0.5928(2) 0.5734(2) 0.0450(10) Uani 1 1 d . . . . .
H6A H 0.1496 0.6033 0.6047 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.2354 0.5478 0.5824 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.1702 0.5876 0.5296 0.067 Uiso 1 1 calc GR . . . .
C7 C 0.3581(4) 0.6634(3) 0.6473(2) 0.0526(11) Uani 1 1 d . . . . .
H7A H 0.4144 0.7049 0.6507 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.3934 0.6196 0.6545 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.3036 0.6706 0.6799 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.2125(3) 0.80479(17) 0.47701(15) 0.0228(6) Uani 1 1 d . . . . .
C9 C 0.1306(3) 0.84811(18) 0.50247(16) 0.0277(7) Uani 1 1 d . . . . .
H9 H 0.0911 0.8387 0.5398 0.033 Uiso 1 1 calc R . . . .
C10 C 0.2479(3) 0.83894(17) 0.42168(16) 0.0248(6) Uani 1 1 d . . . . .
H10 H 0.3020 0.8241 0.3933 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1997(3) 0.9513(2) 0.36853(19) 0.0371(8) Uani 1 1 d . . . . .
H11A H 0.1306 0.9482 0.3420 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.2606 0.9418 0.3408 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.2144 0.9997 0.3908 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.2283(3) 0.5501(2) 0.11628(16) 0.0282(7) Uani 1 1 d . . . . .
C13 C 0.2442(3) 0.6751(2) 0.09634(17) 0.0343(8) Uani 1 1 d . . . . .
C14 C 0.1568(4) 0.6327(2) 0.04574(19) 0.0392(9) Uani 1 1 d . . . . .
C15 C 0.2082(4) 0.7436(2) 0.1323(2) 0.0468(10) Uani 1 1 d . . . . .
H15A H 0.1406 0.7312 0.1547 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.1940 0.7787 0.1011 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.2670 0.7646 0.1639 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.3621(4) 0.6920(3) 0.0697(2) 0.0508(11) Uani 1 1 d . . . . .
H16A H 0.4157 0.7072 0.1059 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.3602 0.7306 0.0406 0.076 Uiso 1 1 calc GR . . . .
H16C H 0.3837 0.6486 0.0461 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.1738(6) 0.6473(3) -0.0259(2) 0.0671(16) Uani 1 1 d . . . . .
H17A H 0.2475 0.6356 -0.0377 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.1671 0.6983 -0.0314 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.1175 0.6173 -0.0540 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.0354(4) 0.6414(3) 0.0635(3) 0.0575(12) Uani 1 1 d . . . . .
H18A H -0.0153 0.6070 0.0357 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.0186 0.6906 0.0570 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.0266 0.6322 0.1088 0.086 Uiso 1 1 calc GR . . . .
C19 C 0.2507(3) 0.48262(19) 0.14355(16) 0.0272(7) Uani 1 1 d . . . . .
C20 C 0.2072(3) 0.4103(2) 0.12160(17) 0.0323(7) Uani 1 1 d . . . . .
H20 H 0.1529 0.3980 0.0872 0.039 Uiso 1 1 calc R . . . .
C21 C 0.3285(3) 0.47434(19) 0.19480(16) 0.0283(7) Uani 1 1 d . . . . .
H21 H 0.3726 0.5119 0.2201 0.034 Uiso 1 1 calc R . . . .
C22 C 0.4046(4) 0.3671(2) 0.2434(2) 0.0450(10) Uani 1 1 d . . . . .
H22A H 0.3630 0.3277 0.2631 0.067 Uiso 1 1 calc GR . . . .
H22B H 0.4390 0.4026 0.2774 0.067 Uiso 1 1 calc GR . . . .
H22C H 0.4621 0.3478 0.2175 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.2892(3) 1.1535(2) 0.53796(19) 0.0385(8) Uani 1 1 d . . . . .
C24 C 0.1999(3) 1.08987(18) 0.54864(17) 0.0281(7) Uani 1 1 d . . . . .
C25 C 0.2050(3) 1.0587(2) 0.60883(18) 0.0366(8) Uani 1 1 d . . . . .
H25 H 0.2659 1.0734 0.6387 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1213(3) 1.00652(18) 0.62503(16) 0.0287(7) Uani 1 1 d . . . . .
C27 C 0.1296(4) 0.9760(2) 0.69305(19) 0.0398(9) Uani 1 1 d . . . . .
C28 C 0.5336(4) 0.8341(2) 0.25416(19) 0.0423(9) Uani 1 1 d . . . . .
C29 C 0.4930(3) 0.7596(2) 0.27967(16) 0.0334(8) Uani 1 1 d . . . . .
C30 C 0.5712(3) 0.7093(2) 0.28596(19) 0.0378(8) Uani 1 1 d . . . . .
H30 H 0.6461 0.7229 0.2777 0.045 Uiso 1 1 calc R . . . .
C31 C 0.5401(3) 0.6386(2) 0.30445(16) 0.0313(7) Uani 1 1 d . . . . .
C32 C 0.6323(3) 0.5876(3) 0.3173(2) 0.0463(10) Uani 1 1 d . . . . .
C33 C -0.0431(3) 0.6378(2) 0.44720(18) 0.0327(8) Uani 1 1 d . . . . .
C34 C 0.0270(3) 0.66792(18) 0.39145(16) 0.0260(7) Uani 1 1 d . . . . .
C35 C -0.0197(3) 0.7164(2) 0.35223(17) 0.0329(7) Uani 1 1 d . . . . .
H35 H -0.0934 0.7272 0.3581 0.040 Uiso 1 1 calc R . . . .
C36 C 0.0425(3) 0.74928(19) 0.30381(16) 0.0289(7) Uani 1 1 d . . . . .
C37 C -0.0201(3) 0.7995(2) 0.26118(18) 0.0412(9) Uani 1 1 d D . . . .
C38 C 0.1759(4) 0.4178(2) 0.3773(2) 0.0445(10) Uani 1 1 d . . . . .
C39 C 0.1595(3) 0.48041(19) 0.33250(17) 0.0317(7) Uani 1 1 d . . . . .
C40 C 0.0598(3) 0.4767(2) 0.29445(19) 0.0371(8) Uani 1 1 d . . . . .
H40 H 0.0061 0.4365 0.2957 0.044 Uiso 1 1 calc R . . . .
C41 C 0.0392(3) 0.5324(2) 0.25433(17) 0.0309(7) Uani 1 1 d . . . . .
C42 C -0.0689(3) 0.5201(2) 0.2085(2) 0.0421(9) Uani 1 1 d . . . . .
C43 C -0.1370(3) 0.2483(2) 0.1874(2) 0.0404(9) Uani 1 1 d . . . . .
C44 C -0.0124(3) 0.23767(19) 0.19893(18) 0.0325(7) Uani 1 1 d . . . . .
C45 C 0.0247(3) 0.2219(2) 0.26098(18) 0.0350(8) Uani 1 1 d . . . . .
H45 H -0.0262 0.2181 0.2942 0.042 Uiso 1 1 calc R . . . .
C46 C 0.1369(3) 0.2118(2) 0.27435(18) 0.0350(8) Uani 1 1 d . . . . .
C47 C 0.1728(4) 0.1896(2) 0.3430(2) 0.0427(9) Uani 1 1 d . . . . .
C48 C 0.5387(5) 0.2042(3) 0.1029(2) 0.079(2) Uani 1 1 d D . . . .
C49 C 0.4119(4) 0.2121(3) 0.0893(3) 0.0511(11) Uani 1 1 d . . . . .
C50 C 0.3716(4) 0.2150(3) 0.0242(2) 0.0600(13) Uani 1 1 d . . . . .
H50 H 0.4199 0.2090 -0.0101 0.072 Uiso 1 1 calc R . . . .
C51 C 0.2607(4) 0.2267(3) 0.0100(2) 0.0482(10) Uani 1 1 d . . . . .
C52 C 0.2215(4) 0.2322(3) -0.0624(2) 0.0659(15) Uani 1 1 d D . . . .
F18A F -0.0426(9) 0.7608(6) 0.2006(5) 0.0844(19) Uani 0.383(8) 1 d D . . A 2
F17A F 0.0386(8) 0.8600(4) 0.2517(5) 0.0638(14) Uani 0.383(8) 1 d D . . A 2
F16A F -0.1205(7) 0.8129(6) 0.2822(5) 0.0676(14) Uani 0.383(8) 1 d D U . A 2
F32A F 0.5879(9) 0.2581(5) 0.1474(5) 0.0836(15) Uani 0.365(10) 1 d D U . B 2
F33A F 0.5410(9) 0.1399(5) 0.1341(5) 0.0693(15) Uani 0.365(10) 1 d D . . B 2
F31A F 0.6018(10) 0.1986(6) 0.0516(4) 0.064(3) Uani 0.365(10) 1 d D U . B 2
F34A F 0.2799(9) 0.1951(6) -0.1062(5) 0.0802(19) Uani 0.500(14) 1 d D . . C 2
F35A F 0.1113(7) 0.1977(5) -0.0728(7) 0.0698(17) Uani 0.500(14) 1 d D . . C 2
F36A F 0.2171(9) 0.2989(4) -0.0789(6) 0.0638(17) Uani 0.500(14) 1 d D . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tb1 O1 2.354(2) . ?
Tb1 O3 2.354(2) . ?
Tb1 O7 2.363(2) . ?
Tb1 O8 2.364(2) . ?
Tb1 O9 2.361(2) . ?
Tb1 O10 2.359(2) . ?
Tb1 O11 2.337(2) . ?
Tb1 O12 2.400(2) . ?
Cu1 O5 1.960(2) . ?
Cu1 O5 1.960(2) 2_576 ?
Cu1 O6 1.959(2) . ?
Cu1 O6 1.959(2) 2_576 ?
Cu1 N3 2.429(3) . ?
Cu1 N3 2.429(3) 2_576 ?
Cu2 O13 1.937(3) . ?
Cu2 O14 1.945(3) . ?
Cu2 O15 1.941(3) . ?
Cu2 O16 1.956(3) . ?
Cu2 N8 2.272(3) . ?
F1 C23 1.320(5) . ?
F2 C23 1.336(5) . ?
F3 C23 1.314(5) . ?
F4 C27 1.323(5) . ?
F5 C27 1.318(5) . ?
F6 C27 1.319(5) . ?
F7 C28 1.319(5) . ?
F8 C28 1.321(5) . ?
F9 C28 1.326(5) . ?
F10 C32 1.328(5) . ?
F11 C32 1.335(6) . ?
F12 C32 1.337(6) . ?
F13 C33 1.316(4) . ?
F14 C33 1.327(5) . ?
F15 C33 1.323(4) . ?
F16 C37 1.339(5) . ?
F17 C37 1.373(6) . ?
F18 C37 1.306(6) . ?
F19 C38 1.310(5) . ?
F20 C38 1.309(5) . ?
F21 C38 1.317(6) . ?
F22 C42 1.330(5) . ?
F23 C42 1.324(5) . ?
F24 C42 1.334(5) . ?
F25 C43 1.333(5) . ?
F26 C43 1.319(5) . ?
F27 C43 1.313(5) . ?
F28 C47 1.314(5) . ?
F29 C47 1.327(5) . ?
F30 C47 1.323(5) . ?
F31 C48 1.359(7) . ?
F32 C48 1.296(6) . ?
F33 C48 1.356(6) . ?
F34 C52 1.359(7) . ?
F35 C52 1.283(8) . ?
F36 C52 1.386(8) . ?
O1 N1 1.319(3) . ?
O2 N2 1.271(4) . ?
O3 N5 1.302(4) . ?
O4 N6 1.273(4) . ?
O5 C24 1.248(4) . ?
O6 C26 1.255(4) . ?
O7 C29 1.252(5) . ?
O8 C31 1.242(4) . ?
O9 C34 1.250(4) . ?
O10 C36 1.244(4) . ?
O11 C39 1.253(4) . ?
O12 C41 1.247(4) . ?
O13 C44 1.264(4) . ?
O14 C46 1.253(5) . ?
O15 C49 1.234(6) . ?
O16 C51 1.244(5) . ?
N2 C0AA 1.363(4) . ?
N2 C2AA 1.498(4) . ?
N1 C0AA 1.316(4) . ?
N1 C1AA 1.503(4) . ?
N3 N4 1.361(4) . ?
N3 C9 1.319(4) . ?
N4 C10 1.332(4) . ?
N4 C11 1.460(4) . ?
N5 C12 1.325(5) . ?
N5 C13 1.504(4) . ?
N6 C12 1.356(5) . ?
N6 C14 1.499(5) . ?
N7 N8 1.356(4) . ?
N7 C21 1.330(5) . ?
N7 C22 1.467(5) . ?
N8 C20 1.322(5) . ?
C0AA C8 1.440(4) . ?
C1AA C2AA 1.565(5) . ?
C1AA C4 1.524(5) . ?
C1AA C5 1.525(5) . ?
C2AA C6 1.521(6) . ?
C2AA C7 1.523(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.408(5) . ?
C8 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.439(5) . ?
C13 C14 1.540(5) . ?
C13 C15 1.512(5) . ?
C13 C16 1.540(6) . ?
C14 C17 1.523(6) . ?
C14 C18 1.527(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.406(5) . ?
C19 C21 1.392(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.536(5) . ?
C24 C25 1.393(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 C27 1.536(5) . ?
C28 C29 1.540(5) . ?
C29 C30 1.382(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(6) . ?
C31 C32 1.538(6) . ?
C33 C34 1.544(4) . ?
C34 C35 1.381(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(5) . ?
C36 C37 1.537(5) . ?
C37 F18A 1.375(7) . ?
C37 F17A 1.283(7) . ?
C37 F16A 1.327(7) . ?
C38 C39 1.544(5) . ?
C39 C40 1.383(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(6) . ?
C41 C42 1.545(5) . ?
C43 C44 1.528(5) . ?
C44 C45 1.381(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(6) . ?
C46 C47 1.539(5) . ?
C48 C49 1.547(7) . ?
C48 F32A 1.356(8) . ?
C48 F33A 1.386(7) . ?
C48 F31A 1.315(8) . ?
C49 C50 1.397(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(7) . ?
C51 C52 1.540(7) . ?
C52 F34A 1.339(7) . ?
C52 F35A 1.400(8) . ?
C52 F36A 1.299(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O3 136.82(8) . . ?
O1 Tb1 O7 72.32(8) . . ?
O1 Tb1 O8 74.24(8) . . ?
O1 Tb1 O9 73.91(8) . . ?
O1 Tb1 O10 101.05(8) . . ?
O1 Tb1 O12 149.92(8) . . ?
O3 Tb1 O7 72.76(8) . . ?
O3 Tb1 O8 72.36(8) . . ?
O3 Tb1 O9 149.24(8) . . ?
O3 Tb1 O10 95.13(8) . . ?
O3 Tb1 O12 73.18(8) . . ?
O7 Tb1 O8 74.03(8) . . ?
O7 Tb1 O12 131.77(8) . . ?
O8 Tb1 O12 124.97(8) . . ?
O9 Tb1 O7 128.70(8) . . ?
O9 Tb1 O8 130.29(8) . . ?
O9 Tb1 O12 76.21(8) . . ?
O10 Tb1 O7 77.16(8) . . ?
O10 Tb1 O8 150.87(8) . . ?
O10 Tb1 O9 72.77(8) . . ?
O10 Tb1 O12 72.99(8) . . ?
O11 Tb1 O1 95.85(8) . . ?
O11 Tb1 O3 99.55(8) . . ?
O11 Tb1 O7 146.65(9) . . ?
O11 Tb1 O8 72.74(8) . . ?
O11 Tb1 O9 73.68(8) . . ?
O11 Tb1 O10 136.19(8) . . ?
O11 Tb1 O12 72.28(8) . . ?
O5 Cu1 O5 180.00(11) 2_576 . ?
O5 Cu1 N3 90.77(10) 2_576 2_576 ?
O5 Cu1 N3 89.23(10) . 2_576 ?
O5 Cu1 N3 90.77(10) . . ?
O5 Cu1 N3 89.23(10) 2_576 . ?
O6 Cu1 O5 92.55(10) 2_576 2_576 ?
O6 Cu1 O5 87.45(10) 2_576 . ?
O6 Cu1 O5 92.55(10) . . ?
O6 Cu1 O5 87.45(10) . 2_576 ?
O6 Cu1 O6 180.0 . 2_576 ?
O6 Cu1 N3 86.36(10) 2_576 2_576 ?
O6 Cu1 N3 86.36(10) . . ?
O6 Cu1 N3 93.64(10) 2_576 . ?
O6 Cu1 N3 93.64(10) . 2_576 ?
N3 Cu1 N3 180.00(13) . 2_576 ?
O13 Cu2 O14 92.37(11) . . ?
O13 Cu2 O15 172.40(13) . . ?
O13 Cu2 O16 87.65(11) . . ?
O13 Cu2 N8 95.01(12) . . ?
O14 Cu2 O16 166.88(12) . . ?
O14 Cu2 N8 99.92(12) . . ?
O15 Cu2 O14 86.06(12) . . ?
O15 Cu2 O16 92.19(12) . . ?
O15 Cu2 N8 92.59(12) . . ?
O16 Cu2 N8 93.14(11) . . ?
N1 O1 Tb1 132.87(18) . . ?
N5 O3 Tb1 134.85(19) . . ?
C24 O5 Cu1 124.1(2) . . ?
C26 O6 Cu1 124.2(2) . . ?
C29 O7 Tb1 132.3(2) . . ?
C31 O8 Tb1 133.8(2) . . ?
C34 O9 Tb1 133.1(2) . . ?
C36 O10 Tb1 132.0(2) . . ?
C39 O11 Tb1 133.6(2) . . ?
C41 O12 Tb1 132.8(2) . . ?
C44 O13 Cu2 124.4(2) . . ?
C46 O14 Cu2 125.2(2) . . ?
C49 O15 Cu2 125.1(3) . . ?
C51 O16 Cu2 124.3(3) . . ?
O2 N2 C0AA 125.3(3) . . ?
O2 N2 C2AA 122.7(3) . . ?
C0AA N2 C2AA 111.7(3) . . ?
O1 N1 C1AA 120.7(3) . . ?
C0AA N1 O1 125.1(3) . . ?
C0AA N1 C1AA 113.2(3) . . ?
N4 N3 Cu1 132.2(2) . . ?
C9 N3 Cu1 122.1(2) . . ?
C9 N3 N4 105.3(3) . . ?
N3 N4 C11 120.3(3) . . ?
C10 N4 N3 112.2(3) . . ?
C10 N4 C11 127.5(3) . . ?
O3 N5 C12 125.0(3) . . ?
O3 N5 C13 121.7(3) . . ?
C12 N5 C13 112.1(3) . . ?
O4 N6 C12 124.8(3) . . ?
O4 N6 C14 123.6(3) . . ?
C12 N6 C14 111.4(3) . . ?
N8 N7 C22 121.1(3) . . ?
C21 N7 N8 112.0(3) . . ?
C21 N7 C22 126.5(3) . . ?
N7 N8 Cu2 129.6(2) . . ?
C20 N8 Cu2 124.6(2) . . ?
C20 N8 N7 105.6(3) . . ?
N2 C0AA C8 124.8(3) . . ?
N1 C0AA N2 108.7(3) . . ?
N1 C0AA C8 126.4(3) . . ?
N1 C1AA C2AA 99.7(3) . . ?
N1 C1AA C4 110.5(3) . . ?
N1 C1AA C5 105.6(3) . . ?
C4 C1AA C2AA 115.1(3) . . ?
C4 C1AA C5 110.6(3) . . ?
C5 C1AA C2AA 114.3(3) . . ?
N2 C2AA C1AA 100.9(3) . . ?
N2 C2AA C6 107.0(3) . . ?
N2 C2AA C7 109.5(3) . . ?
C6 C2AA C1AA 113.2(3) . . ?
C6 C2AA C7 110.5(3) . . ?
C7 C2AA C1AA 115.0(3) . . ?
C1AA C4 H4A 109.5 . . ?
C1AA C4 H4B 109.5 . . ?
C1AA C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1AA C5 H5A 109.5 . . ?
C1AA C5 H5B 109.5 . . ?
C1AA C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2AA C6 H6A 109.5 . . ?
C2AA C6 H6B 109.5 . . ?
C2AA C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2AA C7 H7A 109.5 . . ?
C2AA C7 H7B 109.5 . . ?
C2AA C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C0AA 129.0(3) . . ?
C10 C8 C0AA 126.5(3) . . ?
C10 C8 C9 104.3(3) . . ?
N3 C9 C8 111.3(3) . . ?
N3 C9 H9 124.3 . . ?
C8 C9 H9 124.3 . . ?
N4 C10 C8 106.9(3) . . ?
N4 C10 H10 126.5 . . ?
C8 C10 H10 126.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 108.8(3) . . ?
N5 C12 C19 126.1(3) . . ?
N6 C12 C19 125.1(3) . . ?
N5 C13 C14 100.5(3) . . ?
N5 C13 C15 110.1(3) . . ?
N5 C13 C16 104.8(3) . . ?
C15 C13 C14 116.1(4) . . ?
C15 C13 C16 109.8(4) . . ?
C16 C13 C14 114.4(3) . . ?
N6 C14 C13 100.7(3) . . ?
N6 C14 C17 110.0(4) . . ?
N6 C14 C18 106.6(3) . . ?
C17 C14 C13 115.2(4) . . ?
C17 C14 C18 110.8(4) . . ?
C18 C14 C13 112.6(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C12 128.4(3) . . ?
C21 C19 C12 127.0(3) . . ?
C21 C19 C20 104.4(3) . . ?
N8 C20 C19 110.9(3) . . ?
N8 C20 H20 124.6 . . ?
C19 C20 H20 124.6 . . ?
N7 C21 C19 107.0(3) . . ?
N7 C21 H21 126.5 . . ?
C19 C21 H21 126.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 F2 107.8(4) . . ?
F1 C23 C24 110.2(3) . . ?
F2 C23 C24 113.2(3) . . ?
F3 C23 F1 108.0(4) . . ?
F3 C23 F2 105.6(3) . . ?
F3 C23 C24 111.6(3) . . ?
O5 C24 C23 113.3(3) . . ?
O5 C24 C25 129.0(3) . . ?
C25 C24 C23 117.7(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
O6 C26 C25 128.7(3) . . ?
O6 C26 C27 112.4(3) . . ?
C25 C26 C27 118.9(3) . . ?
F4 C27 C26 111.1(3) . . ?
F5 C27 F4 108.0(4) . . ?
F5 C27 F6 107.7(4) . . ?
F5 C27 C26 113.2(3) . . ?
F6 C27 F4 106.5(3) . . ?
F6 C27 C26 110.1(3) . . ?
F7 C28 F8 108.6(4) . . ?
F7 C28 F9 106.3(3) . . ?
F7 C28 C29 110.7(3) . . ?
F8 C28 F9 107.2(3) . . ?
F8 C28 C29 110.2(3) . . ?
F9 C28 C29 113.6(4) . . ?
O7 C29 C28 112.8(4) . . ?
O7 C29 C30 129.5(3) . . ?
C30 C29 C28 117.6(3) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
O8 C31 C30 128.1(4) . . ?
O8 C31 C32 112.6(3) . . ?
C30 C31 C32 119.3(3) . . ?
F10 C32 F11 107.9(4) . . ?
F10 C32 F12 106.8(4) . . ?
F10 C32 C31 114.0(4) . . ?
F11 C32 F12 107.3(4) . . ?
F11 C32 C31 110.1(3) . . ?
F12 C32 C31 110.6(3) . . ?
F13 C33 F14 108.6(3) . . ?
F13 C33 F15 107.4(3) . . ?
F13 C33 C34 113.7(3) . . ?
F14 C33 C34 110.6(3) . . ?
F15 C33 F14 107.0(3) . . ?
F15 C33 C34 109.4(3) . . ?
O9 C34 C33 113.5(3) . . ?
O9 C34 C35 128.4(3) . . ?
C35 C34 C33 118.1(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
O10 C36 C35 128.6(3) . . ?
O10 C36 C37 115.4(3) . . ?
C35 C36 C37 116.0(3) . . ?
F16 C37 F17 105.0(4) . . ?
F16 C37 C36 113.2(4) . . ?
F17 C37 C36 111.0(4) . . ?
F18 C37 F16 108.9(4) . . ?
F18 C37 F17 106.8(4) . . ?
F18 C37 C36 111.6(5) . . ?
F18A C37 C36 105.9(6) . . ?
F17A C37 C36 113.7(6) . . ?
F17A C37 F18A 107.3(5) . . ?
F17A C37 F16A 110.3(5) . . ?
F16A C37 C36 113.9(5) . . ?
F16A C37 F18A 104.9(5) . . ?
F19 C38 F21 104.7(5) . . ?
F19 C38 C39 110.4(3) . . ?
F20 C38 F19 106.4(3) . . ?
F20 C38 F21 109.4(4) . . ?
F20 C38 C39 114.1(4) . . ?
F21 C38 C39 111.3(3) . . ?
O11 C39 C38 113.0(3) . . ?
O11 C39 C40 128.9(3) . . ?
C40 C39 C38 118.1(3) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
O12 C41 C40 128.1(3) . . ?
O12 C41 C42 114.8(3) . . ?
C40 C41 C42 117.1(3) . . ?
F22 C42 F24 108.6(4) . . ?
F22 C42 C41 112.2(4) . . ?
F23 C42 F22 107.8(3) . . ?
F23 C42 F24 107.2(4) . . ?
F23 C42 C41 111.4(3) . . ?
F24 C42 C41 109.5(3) . . ?
F25 C43 C44 111.2(3) . . ?
F26 C43 F25 104.9(4) . . ?
F26 C43 C44 110.6(3) . . ?
F27 C43 F25 106.7(4) . . ?
F27 C43 F26 109.4(4) . . ?
F27 C43 C44 113.7(3) . . ?
O13 C44 C43 112.8(3) . . ?
O13 C44 C45 129.0(4) . . ?
C45 C44 C43 118.2(3) . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(3) . . ?
C46 C45 H45 119.6 . . ?
O14 C46 C45 128.3(3) . . ?
O14 C46 C47 112.8(4) . . ?
C45 C46 C47 118.9(3) . . ?
F28 C47 F29 107.9(3) . . ?
F28 C47 F30 108.3(4) . . ?
F28 C47 C46 113.7(4) . . ?
F29 C47 C46 109.3(4) . . ?
F30 C47 F29 107.0(4) . . ?
F30 C47 C46 110.4(3) . . ?
F31 C48 C49 107.4(5) . . ?
F32 C48 F31 109.2(5) . . ?
F32 C48 F33 109.4(4) . . ?
F32 C48 C49 114.6(5) . . ?
F33 C48 F31 105.8(4) . . ?
F33 C48 C49 110.0(5) . . ?
F32A C48 C49 111.8(6) . . ?
F32A C48 F33A 105.1(5) . . ?
F33A C48 C49 105.0(6) . . ?
F31A C48 C49 117.5(7) . . ?
F31A C48 F32A 109.2(5) . . ?
F31A C48 F33A 107.4(5) . . ?
O15 C49 C48 112.7(4) . . ?
O15 C49 C50 128.5(4) . . ?
C50 C49 C48 118.7(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
O16 C51 C50 128.9(4) . . ?
O16 C51 C52 112.3(4) . . ?
C50 C51 C52 118.8(4) . . ?
F34 C52 F36 105.5(5) . . ?
F34 C52 C51 109.9(6) . . ?
F35 C52 F34 111.6(6) . . ?
F35 C52 F36 109.9(6) . . ?
F35 C52 C51 113.0(8) . . ?
F36 C52 C51 106.6(6) . . ?
F34A C52 C51 114.0(6) . . ?
F34A C52 F35A 103.6(5) . . ?
F35A C52 C51 108.6(7) . . ?
F36A C52 C51 114.6(7) . . ?
F36A C52 F34A 109.4(6) . . ?
F36A C52 F35A 105.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 N1 C0AA -84.2(4) . . . . ?
Tb1 O1 N1 C1AA 107.9(3) . . . . ?
Tb1 O3 N5 C12 -90.1(4) . . . . ?
Tb1 O3 N5 C13 103.2(3) . . . . ?
Tb1 O7 C29 C28 167.8(2) . . . . ?
Tb1 O7 C29 C30 -10.1(6) . . . . ?
Tb1 O8 C31 C30 -5.0(6) . . . . ?
Tb1 O8 C31 C32 174.8(2) . . . . ?
Tb1 O9 C34 C33 169.6(2) . . . . ?
Tb1 O9 C34 C35 -11.6(5) . . . . ?
Tb1 O10 C36 C35 20.4(5) . . . . ?
Tb1 O10 C36 C37 -158.6(2) . . . . ?
Tb1 O11 C39 C38 -161.0(2) . . . . ?
Tb1 O11 C39 C40 17.3(6) . . . . ?
Tb1 O12 C41 C40 -11.2(5) . . . . ?
Tb1 O12 C41 C42 171.5(2) . . . . ?
Cu1 O5 C24 C23 -176.6(2) . . . . ?
Cu1 O5 C24 C25 1.5(5) . . . . ?
Cu1 O6 C26 C25 2.2(5) . . . . ?
Cu1 O6 C26 C27 -177.1(2) . . . . ?
Cu1 N3 N4 C10 171.8(2) . . . . ?
Cu1 N3 N4 C11 -6.1(5) . . . . ?
Cu1 N3 C9 C8 -172.8(2) . . . . ?
Cu2 O13 C44 C43 179.0(2) . . . . ?
Cu2 O13 C44 C45 0.4(6) . . . . ?
Cu2 O14 C46 C45 -1.9(6) . . . . ?
Cu2 O14 C46 C47 176.7(2) . . . . ?
Cu2 O15 C49 C48 172.7(3) . . . . ?
Cu2 O15 C49 C50 -5.2(8) . . . . ?
Cu2 O16 C51 C50 0.9(7) . . . . ?
Cu2 O16 C51 C52 -176.6(3) . . . . ?
Cu2 N8 C20 C19 175.8(2) . . . . ?
F1 C23 C24 O5 76.8(4) . . . . ?
F1 C23 C24 C25 -101.5(5) . . . . ?
F2 C23 C24 O5 -162.3(3) . . . . ?
F2 C23 C24 C25 19.4(5) . . . . ?
F3 C23 C24 O5 -43.3(5) . . . . ?
F3 C23 C24 C25 138.4(4) . . . . ?
F7 C28 C29 O7 49.4(5) . . . . ?
F7 C28 C29 C30 -132.5(4) . . . . ?
F8 C28 C29 O7 -70.8(4) . . . . ?
F8 C28 C29 C30 107.3(4) . . . . ?
F9 C28 C29 O7 168.9(3) . . . . ?
F9 C28 C29 C30 -13.0(5) . . . . ?
F13 C33 C34 O9 -165.4(3) . . . . ?
F13 C33 C34 C35 15.7(5) . . . . ?
F14 C33 C34 O9 -43.0(4) . . . . ?
F14 C33 C34 C35 138.1(4) . . . . ?
F15 C33 C34 O9 74.6(4) . . . . ?
F15 C33 C34 C35 -104.3(4) . . . . ?
F19 C38 C39 O11 69.9(5) . . . . ?
F19 C38 C39 C40 -108.6(4) . . . . ?
F20 C38 C39 O11 -170.3(4) . . . . ?
F20 C38 C39 C40 11.2(5) . . . . ?
F21 C38 C39 O11 -45.9(5) . . . . ?
F21 C38 C39 C40 135.6(4) . . . . ?
F25 C43 C44 O13 42.6(5) . . . . ?
F25 C43 C44 C45 -138.7(4) . . . . ?
F26 C43 C44 O13 -73.4(5) . . . . ?
F26 C43 C44 C45 105.3(4) . . . . ?
F27 C43 C44 O13 163.1(4) . . . . ?
F27 C43 C44 C45 -18.2(6) . . . . ?
F31 C48 C49 O15 -87.7(6) . . . . ?
F31 C48 C49 C50 90.5(7) . . . . ?
F32 C48 C49 O15 33.9(7) . . . . ?
F32 C48 C49 C50 -148.0(6) . . . . ?
F33 C48 C49 O15 157.7(5) . . . . ?
F33 C48 C49 C50 -24.2(7) . . . . ?
O1 N1 C0AA N2 179.8(3) . . . . ?
O1 N1 C0AA C8 -3.2(5) . . . . ?
O1 N1 C1AA C2AA -168.6(3) . . . . ?
O1 N1 C1AA C4 -47.1(4) . . . . ?
O1 N1 C1AA C5 72.6(4) . . . . ?
O2 N2 C0AA N1 -178.7(3) . . . . ?
O2 N2 C0AA C8 4.3(5) . . . . ?
O2 N2 C2AA C1AA -168.0(3) . . . . ?
O2 N2 C2AA C6 73.4(4) . . . . ?
O2 N2 C2AA C7 -46.4(5) . . . . ?
O3 N5 C12 N6 -177.4(3) . . . . ?
O3 N5 C12 C19 -0.1(5) . . . . ?
O3 N5 C13 C14 -169.8(3) . . . . ?
O3 N5 C13 C15 -46.8(5) . . . . ?
O3 N5 C13 C16 71.3(4) . . . . ?
O4 N6 C12 N5 177.0(3) . . . . ?
O4 N6 C12 C19 -0.3(6) . . . . ?
O4 N6 C14 C13 -164.0(3) . . . . ?
O4 N6 C14 C17 -41.9(6) . . . . ?
O4 N6 C14 C18 78.3(5) . . . . ?
O5 C24 C25 C26 -4.8(7) . . . . ?
O6 C26 C27 F4 -49.6(4) . . . . ?
O6 C26 C27 F5 -171.3(4) . . . . ?
O6 C26 C27 F6 68.1(4) . . . . ?
O7 C29 C30 C31 2.1(6) . . . . ?
O8 C31 C32 F10 173.7(3) . . . . ?
O8 C31 C32 F11 -65.0(4) . . . . ?
O8 C31 C32 F12 53.4(5) . . . . ?
O9 C34 C35 C36 -3.0(6) . . . . ?
O10 C36 C37 F16 -135.7(4) . . . . ?
O10 C36 C37 F17 -17.9(5) . . . . ?
O10 C36 C37 F18 101.1(5) . . . . ?
O10 C36 C37 F18A 73.2(6) . . . . ?
O10 C36 C37 F17A -44.4(6) . . . . ?
O10 C36 C37 F16A -172.1(6) . . . . ?
O11 C39 C40 C41 0.2(6) . . . . ?
O12 C41 C42 F22 -154.6(3) . . . . ?
O12 C41 C42 F23 -33.7(5) . . . . ?
O12 C41 C42 F24 84.7(4) . . . . ?
O13 C44 C45 C46 -1.5(6) . . . . ?
O14 C46 C47 F28 169.6(3) . . . . ?
O14 C46 C47 F29 -69.9(4) . . . . ?
O14 C46 C47 F30 47.6(5) . . . . ?
O15 C49 C50 C51 1.9(9) . . . . ?
O16 C51 C52 F34 176.3(6) . . . . ?
O16 C51 C52 F35 -58.3(7) . . . . ?
O16 C51 C52 F36 62.5(7) . . . . ?
O16 C51 C52 F34A -154.9(6) . . . . ?
O16 C51 C52 F35A -39.9(7) . . . . ?
O16 C51 C52 F36A 78.0(7) . . . . ?
N2 C0AA C8 C9 -13.8(5) . . . . ?
N2 C0AA C8 C10 160.0(3) . . . . ?
N1 C0AA C8 C9 169.7(3) . . . . ?
N1 C0AA C8 C10 -16.5(5) . . . . ?
N1 C1AA C2AA N2 -22.2(3) . . . . ?
N1 C1AA C2AA C6 91.7(3) . . . . ?
N1 C1AA C2AA C7 -139.9(3) . . . . ?
N3 N4 C10 C8 0.1(4) . . . . ?
N4 N3 C9 C8 0.2(4) . . . . ?
N5 C12 C19 C20 169.9(3) . . . . ?
N5 C12 C19 C21 -16.0(6) . . . . ?
N5 C13 C14 N6 -23.6(3) . . . . ?
N5 C13 C14 C17 -142.0(4) . . . . ?
N5 C13 C14 C18 89.6(4) . . . . ?
N6 C12 C19 C20 -13.3(6) . . . . ?
N6 C12 C19 C21 160.8(3) . . . . ?
N7 N8 C20 C19 -0.2(4) . . . . ?
N8 N7 C21 C19 -0.1(4) . . . . ?
C0AA N2 C2AA C1AA 18.6(4) . . . . ?
C0AA N2 C2AA C6 -100.0(3) . . . . ?
C0AA N2 C2AA C7 140.2(3) . . . . ?
C0AA N1 C1AA C2AA 22.1(4) . . . . ?
C0AA N1 C1AA C4 143.6(3) . . . . ?
C0AA N1 C1AA C5 -96.7(3) . . . . ?
C0AA C8 C9 N3 174.7(3) . . . . ?
C0AA C8 C10 N4 -175.0(3) . . . . ?
C1AA N1 C0AA N2 -11.4(4) . . . . ?
C1AA N1 C0AA C8 165.5(3) . . . . ?
C2AA N2 C0AA N1 -5.6(4) . . . . ?
C2AA N2 C0AA C8 177.4(3) . . . . ?
C4 C1AA C2AA N2 -140.4(3) . . . . ?
C4 C1AA C2AA C6 -26.4(4) . . . . ?
C4 C1AA C2AA C7 101.9(4) . . . . ?
C5 C1AA C2AA N2 89.9(3) . . . . ?
C5 C1AA C2AA C6 -156.1(3) . . . . ?
C5 C1AA C2AA C7 -27.8(5) . . . . ?
C9 N3 N4 C10 -0.2(4) . . . . ?
C9 N3 N4 C11 -178.2(3) . . . . ?
C9 C8 C10 N4 0.1(4) . . . . ?
C10 C8 C9 N3 -0.2(4) . . . . ?
C11 N4 C10 C8 177.8(3) . . . . ?
C12 N5 C13 C14 21.9(4) . . . . ?
C12 N5 C13 C15 144.9(3) . . . . ?
C12 N5 C13 C16 -97.0(4) . . . . ?
C12 N6 C14 C13 21.0(4) . . . . ?
C12 N6 C14 C17 143.1(4) . . . . ?
C12 N6 C14 C18 -96.7(4) . . . . ?
C12 C19 C20 N8 175.4(3) . . . . ?
C12 C19 C21 N7 -175.3(3) . . . . ?
C13 N5 C12 N6 -9.5(4) . . . . ?
C13 N5 C12 C19 167.7(3) . . . . ?
C14 N6 C12 N5 -8.1(4) . . . . ?
C14 N6 C12 C19 174.7(3) . . . . ?
C15 C13 C14 N6 -142.4(3) . . . . ?
C15 C13 C14 C17 99.3(5) . . . . ?
C15 C13 C14 C18 -29.2(5) . . . . ?
C16 C13 C14 N6 88.1(4) . . . . ?
C16 C13 C14 C17 -30.2(5) . . . . ?
C16 C13 C14 C18 -158.7(4) . . . . ?
C20 C19 C21 N7 -0.1(4) . . . . ?
C21 N7 N8 Cu2 -175.6(2) . . . . ?
C21 N7 N8 C20 0.2(4) . . . . ?
C21 C19 C20 N8 0.2(4) . . . . ?
C22 N7 N8 Cu2 11.0(5) . . . . ?
C22 N7 N8 C20 -173.3(4) . . . . ?
C22 N7 C21 C19 172.9(4) . . . . ?
C23 C24 C25 C26 173.3(4) . . . . ?
C24 C25 C26 O6 2.6(7) . . . . ?
C24 C25 C26 C27 -178.0(4) . . . . ?
C25 C26 C27 F4 130.9(4) . . . . ?
C25 C26 C27 F5 9.2(6) . . . . ?
C25 C26 C27 F6 -111.3(4) . . . . ?
C28 C29 C30 C31 -175.6(3) . . . . ?
C29 C30 C31 O8 5.8(6) . . . . ?
C29 C30 C31 C32 -174.0(3) . . . . ?
C30 C31 C32 F10 -6.5(5) . . . . ?
C30 C31 C32 F11 114.8(4) . . . . ?
C30 C31 C32 F12 -126.8(4) . . . . ?
C33 C34 C35 C36 175.8(3) . . . . ?
C34 C35 C36 O10 -1.6(6) . . . . ?
C34 C35 C36 C37 177.4(3) . . . . ?
C35 C36 C37 F16 45.2(5) . . . . ?
C35 C36 C37 F17 163.0(4) . . . . ?
C35 C36 C37 F18 -78.0(5) . . . . ?
C35 C36 C37 F18A -105.9(6) . . . . ?
C35 C36 C37 F17A 136.4(6) . . . . ?
C35 C36 C37 F16A 8.8(7) . . . . ?
C38 C39 C40 C41 178.4(3) . . . . ?
C39 C40 C41 O12 -3.0(6) . . . . ?
C39 C40 C41 C42 174.2(3) . . . . ?
C40 C41 C42 F22 27.9(5) . . . . ?
C40 C41 C42 F23 148.8(3) . . . . ?
C40 C41 C42 F24 -92.9(4) . . . . ?
C43 C44 C45 C46 -180.0(4) . . . . ?
C44 C45 C46 O14 2.3(6) . . . . ?
C44 C45 C46 C47 -176.2(3) . . . . ?
C45 C46 C47 F28 -11.7(5) . . . . ?
C45 C46 C47 F29 108.9(4) . . . . ?
C45 C46 C47 F30 -133.7(4) . . . . ?
C48 C49 C50 C51 -175.9(5) . . . . ?
C49 C50 C51 O16 0.5(9) . . . . ?
C49 C50 C51 C52 177.8(5) . . . . ?
C50 C51 C52 F34 -1.4(8) . . . . ?
C50 C51 C52 F35 124.0(7) . . . . ?
C50 C51 C52 F36 -115.3(6) . . . . ?
C50 C51 C52 F34A 27.4(8) . . . . ?
C50 C51 C52 F35A 142.3(6) . . . . ?
C50 C51 C52 F36A -99.8(7) . . . . ?
F32A C48 C49 O15 -52.5(8) . . . . ?
F32A C48 C49 C50 125.6(7) . . . . ?
F33A C48 C49 O15 60.9(7) . . . . ?
F33A C48 C49 C50 -121.0(7) . . . . ?
F31A C48 C49 O15 -179.9(6) . . . . ?
F31A C48 C49 C50 -1.8(9) . . . . ?

_platon_squeeze_details          
;
TITL A180918c  P -1         R = 0.08
CELL   11.9225   18.3300   20.3485     94.54     92.50     95.63
SPGR P-1
# Solvent Accessible Volume =    1145.9
# Electrons Found in S.A.V. =     242.5
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.598 0.555 0.124 !       3.53 eA-3
C102 0.623 0.492 0.115 !       3.37 eA-3
C103 0.503 0.484 0.003 !       3.21 eA-3
C104 0.536 0.030 0.478 !       3.17 eA-3
C105 0.514 0.027 0.427 !       3.15 eA-3
C106 0.580 0.091 0.388 !       2.87 eA-3
C107 0.531 0.460 0.064 !       2.82 eA-3
C108 0.046 1.000 0.109 !       2.49 eA-3
C109 0.590 0.556 0.050 !       2.45 eA-3
C110 0.953 0.019 0.114 !       2.27 eA-3
C111 0.142 0.037 0.131 !       2.04 eA-3
C112 0.844 0.974 0.103 !       1.77 eA-3
C113 0.563 0.114 0.325 !       1.63 eA-3
C114 0.735 0.007 0.099 !       1.61 eA-3
C115 0.251 0.018 0.135 !       1.45 eA-3
Q116 0.861 0.788 0.279 !       1.43 eA-3
Q117 0.574 0.207 0.160 !       1.43 eA-3
Q118 0.234 0.367 0.338 !       1.35 eA-3
Q119 0.671 0.755 0.089 !       1.28 eA-3
C120 0.170 0.092 0.116 !       1.20 eA-3
Q121 0.247 0.643 0.270 !       1.17 eA-3
Q122 0.737 0.822 0.111 !       1.12 eA-3
Q123 0.014 0.877 0.273 !       1.06 eA-3
Q124 0.999 0.792 0.205 !       1.05 eA-3
Q125 0.969 0.853 0.318 !       0.98 eA-3
Q126 0.532 0.122 0.116 !       0.96 eA-3
Q127 0.608 0.225 0.065 !       0.92 eA-3
Q128 0.282 0.650 0.361 !       0.91 eA-3
Q129 0.316 0.626 0.294 !       0.87 eA-3
Q130 0.231 0.428 0.427 !       0.79 eA-3
C131 0.392 0.974 0.097 !       0.75 eA-3
C132 0.547 0.968 0.097 !       0.72 eA-3
Q133 0.048 0.371 0.374 !       0.71 eA-3
Q134 0.595 0.258 0.093 !       0.70 eA-3
Q135 0.440 0.863 0.208 !       0.68 eA-3
Q136 0.250 0.211 0.127 !       0.68 eA-3
Q137 0.561 0.141 0.033 !       0.65 eA-3
Q138 0.861 0.318 0.239 !       0.63 eA-3
Q139 0.108 0.436 0.441 !       0.58 eA-3
Q140 0.606 0.878 0.271 !       0.58 eA-3
C141 0.470 0.978 0.110 !       0.58 eA-3
Q142 0.233 0.251 0.184 !       0.58 eA-3
Q143 0.447 0.894 0.270 !       0.57 eA-3
Q144 0.375 0.668 0.213 !       0.56 eA-3
Q145 0.684 0.811 0.406 !       0.55 eA-3
C146 0.624 0.011 0.498 !       0.53 eA-3
Q147 0.810 0.842 0.094 !       0.52 eA-3
Q148 0.919 0.578 0.421 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.041 0.000 -0.006 872 188 ' '
2 0.500 0.500 1.000 245 54 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.712
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a180926a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc21t7vz
_database_code_depnum_ccdc_archive 'CCDC 1901101'
loop_
_audit_author_name
_audit_author_address
'Li Tian '
;Tianjin Normal University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2018-09-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cu1.5 Dy F36 N8 O16'
_chemical_formula_sum            'C52 H40 Cu1.50 Dy F36 N8 O16'
_chemical_formula_weight         1974.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9061(2)
_cell_length_b                   18.3248(5)
_cell_length_c                   20.3320(5)
_cell_angle_alpha                94.322(2)
_cell_angle_beta                 92.4181(17)
_cell_angle_gamma                95.6122(19)
_cell_volume                     4396.67(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16578
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8200
_cell_measurement_theta_min      2.1550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1939
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -30.00   1.00    1.00    --  -41.24 -38.00 120.00   85
  2  ω   -116.00 -18.00   1.00    1.00    --  -41.24 -38.00-150.00   98
  3  ω    -77.00  -2.00   1.00    1.00    --  -41.24 125.00 -60.00   75
  4  ω    -96.00 -65.00   1.00    1.00    --  -41.24-149.00-177.00   31
  5  ω      1.00  35.00   1.00    1.00    --   41.24 -99.00  90.00   34
  6  ω     39.00  97.00   1.00    1.00    --   41.24-125.00-180.00   58
  7  ω    114.00 178.00   1.00    3.91    --  107.08  30.00  90.00   64
  8  ω     80.00 108.00   1.00    3.91    --  107.08  30.00  90.00   28
  9  ω     71.00 133.00   1.00    3.91    --  107.08 -45.00 -90.00   62
 10  ω     45.00 107.00   1.00    3.91    --  107.08 -95.00  60.00   62
 11  ω     60.00 134.00   1.00    3.91    --  107.08 -61.00  90.00   74
 12  ω     38.00 105.00   1.00    3.91    --  107.08 -95.00-120.00   67
 13  ω     89.00 172.00   1.00    3.91    --  107.08  30.00   0.00   83
 14  ω     54.00 103.00   1.00    3.91    --  107.08  15.00 -60.00   49
 15  ω     27.00 109.00   1.00    3.91    --  107.08 -95.00 -30.00   82
 16  ω    151.00 178.00   1.00    3.91    --  107.08  15.00 -60.00   27
 17  ω     86.00 118.00   1.00    3.91    --  107.08-125.00-150.00   32
 18  ω     64.00 118.00   1.00    3.91    --  107.08-125.00 -30.00   54
 19  ω     40.00 114.00   1.00    3.91    --  107.08 -45.00  30.00   74
 20  ω     84.00 128.00   1.00    3.91    --  107.08  45.00-180.00   44
 21  ω     91.00 133.00   1.00    3.91    --  107.08 -45.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0006740000
_diffrn_orient_matrix_UB_12      -0.0430159000
_diffrn_orient_matrix_UB_13      -0.0681270000
_diffrn_orient_matrix_UB_21      0.0132721000
_diffrn_orient_matrix_UB_22      0.0730107000
_diffrn_orient_matrix_UB_23      -0.0331678000
_diffrn_orient_matrix_UB_31      0.1294975000
_diffrn_orient_matrix_UB_32      0.0009276000
_diffrn_orient_matrix_UB_33      0.0068646000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12922
_reflns_number_total             15698
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.635
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         15698
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          ?
_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(F24) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F26) \\sim Ueq,
Uanis(F25) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F30)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F36)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C20(H20), C21(H21), C25(H25), C30(H30), C35(H35), C40(H40),
 C45(H45), C50(H50)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73787(2) 0.34815(2) 0.68976(2) 0.01865(10) Uani 1 1 d . . . . .
Cu1 Cu 1.0000 0.0000 0.5000 0.0219(2) Uani 1 2 d S T P . .
Cu2 Cu 0.79702(7) 0.76032(5) 0.85527(4) 0.02853(19) Uani 1 1 d . . . . .
F1 F 0.6734(3) -0.1484(3) 0.52201(19) 0.0511(10) Uani 1 1 d . U . . .
F2 F 0.6195(4) -0.1565(3) 0.4212(2) 0.0581(12) Uani 1 1 d . U . . .
F3 F 0.7550(5) -0.2170(3) 0.4544(3) 0.0747(15) Uani 1 1 d . U . . .
F4 F 0.7904(5) -0.0116(3) 0.2671(2) 0.0784(18) Uani 1 1 d . . . . .
F5 F 0.9668(4) 0.0229(3) 0.2776(2) 0.0664(14) Uani 1 1 d . . . . .
F6 F 0.8503(4) 0.0940(2) 0.3136(2) 0.0590(12) Uani 1 1 d . . . . .
F7 F 0.5031(5) 0.1102(2) 0.7079(3) 0.0693(14) Uani 1 1 d . . . . .
F8 F 0.3570(4) 0.1514(3) 0.7461(3) 0.0625(13) Uani 1 1 d . . . . .
F9 F 0.5090(4) 0.1610(3) 0.8070(2) 0.0642(13) Uani 1 1 d . U . . .
F10 F 0.3640(4) 0.4248(3) 0.6197(2) 0.0652(14) Uani 1 1 d . . . . .
F11 F 0.3916(3) 0.4759(3) 0.7185(3) 0.0603(12) Uani 1 1 d . . . . .
F12 F 0.2661(3) 0.3841(3) 0.6979(2) 0.0572(12) Uani 1 1 d . . . . .
F13 F 0.8297(5) 0.5585(3) 0.5606(2) 0.0678(13) Uani 1 1 d . U . . .
F14 F 0.8980(5) 0.6390(2) 0.6341(2) 0.0674(13) Uani 1 1 d . U . . .
F15 F 0.7203(5) 0.6024(4) 0.6268(4) 0.0891(18) Uani 1 1 d . U . . .
F16 F 1.1505(3) 0.5233(3) 0.7666(3) 0.0642(13) Uani 1 1 d . . . . .
F17 F 1.0457(4) 0.5097(3) 0.8499(2) 0.0621(13) Uani 1 1 d . . . . .
F18 F 1.1104(3) 0.4163(2) 0.8019(2) 0.0474(10) Uani 1 1 d . . . . .
F19 F 1.1503(3) 0.3536(3) 0.5594(2) 0.0591(13) Uani 1 1 d . . . . .
F20 F 1.0028(3) 0.3291(2) 0.49516(16) 0.0449(9) Uani 1 1 d . . . . .
F21 F 1.0338(4) 0.4341(2) 0.5498(2) 0.0574(12) Uani 1 1 d . . . . .
F22 F 1.0706(6) 0.2386(4) 0.7901(3) 0.102(2) Uani 1 1 d . U . . .
F23 F 0.9499(5) 0.1515(3) 0.7647(3) 0.0806(16) Uani 1 1 d . U . . .
F24 F 1.0924(6) 0.1656(4) 0.7078(3) 0.103(2) Uani 1 1 d . U . . .
F25 F 0.4100(6) 0.7363(5) 0.8772(5) 0.112(2) Uani 1 1 d . U . . .
F26 F 0.4504(5) 0.8469(4) 0.8549(3) 0.0871(17) Uani 1 1 d . U . . .
F27 F 0.4144(5) 0.8221(4) 0.9521(3) 0.0834(16) Uani 1 1 d . U . . .
F28 F 0.7090(6) 0.7935(4) 1.1047(3) 0.0972(19) Uani 1 1 d . U . . .
F29 F 0.8822(5) 0.8081(3) 1.0766(2) 0.0770(15) Uani 1 1 d . U . . .
F30 F 0.7964(5) 0.7014(3) 1.0743(3) 0.0722(14) Uani 1 1 d . U . . .
F31 F 0.7340(4) 0.7690(2) 0.6335(2) 0.0541(11) Uani 1 1 d . . . . .
F32 F 0.9053(4) 0.8036(3) 0.61313(19) 0.0613(12) Uani 1 1 d . . . . .
F33 F 0.8047(5) 0.8791(2) 0.6616(2) 0.0595(12) Uani 1 1 d . . . . .
F34 F 1.2030(4) 0.7782(3) 0.7672(2) 0.0657(13) Uani 1 1 d . U . . .
F35 F 1.1520(4) 0.6805(3) 0.8159(3) 0.0747(15) Uani 1 1 d . . . . .
F36 F 1.1799(3) 0.7834(3) 0.8702(2) 0.0546(11) Uani 1 1 d . U . . .
O1 O 0.6496(3) 0.3001(2) 0.58831(16) 0.0236(8) Uani 1 1 d . . . . .
O2 O 0.8119(4) 0.2448(2) 0.39128(18) 0.0354(10) Uani 1 1 d . . . . .
O3 O 0.6872(3) 0.3667(2) 0.79968(17) 0.0249(8) Uani 1 1 d . . . . .
O4 O 0.8581(4) 0.4990(3) 0.9846(2) 0.0409(11) Uani 1 1 d . . . . .
O5 O 0.8703(3) -0.0749(2) 0.49921(18) 0.0264(8) Uani 1 1 d . . . . .
O6 O 0.9642(3) 0.0225(2) 0.40915(17) 0.0236(8) Uani 1 1 d . . . . .
O7 O 0.6121(3) 0.2462(2) 0.71089(17) 0.0275(8) Uani 1 1 d . . . . .
O8 O 0.5574(3) 0.3897(2) 0.68806(18) 0.0257(8) Uani 1 1 d . . . . .
O9 O 0.7591(3) 0.4698(2) 0.66334(18) 0.0255(8) Uani 1 1 d . . . . .
O10 O 0.9011(3) 0.4084(2) 0.75148(18) 0.0271(8) Uani 1 1 d . . . . .
O11 O 0.8782(3) 0.3554(2) 0.61144(17) 0.0221(7) Uani 1 1 d . . . . .
O12 O 0.8590(3) 0.2578(2) 0.71008(17) 0.0268(8) Uani 1 1 d . . . . .
O13 O 0.6422(4) 0.7835(3) 0.8605(2) 0.0398(10) Uani 1 1 d . . . . .
O14 O 0.8175(3) 0.7629(3) 0.9513(2) 0.0349(9) Uani 1 1 d . . . . .
O15 O 0.7833(4) 0.7825(3) 0.7633(2) 0.0358(10) Uani 1 1 d . . . . .
O16 O 0.9581(3) 0.7521(2) 0.85149(19) 0.0302(9) Uani 1 1 d . . . . .
N1 N 0.6787(4) 0.3024(2) 0.5272(2) 0.0214(9) Uani 1 1 d . . . . .
N2 N 0.7533(4) 0.2759(3) 0.4336(2) 0.0250(10) Uani 1 1 d . . . . .
N3 N 0.8832(4) 0.0964(3) 0.5337(2) 0.0272(10) Uani 1 1 d . . . . .
N4 N 0.8107(4) 0.1033(2) 0.5835(2) 0.0240(9) Uani 1 1 d . . . . .
N5 N 0.7423(4) 0.3822(3) 0.85577(19) 0.0234(9) Uani 1 1 d . . . . .
N6 N 0.8228(4) 0.4445(3) 0.9443(2) 0.0300(10) Uani 1 1 d . . . . .
N7 N 0.6721(4) 0.5970(3) 0.7995(2) 0.0255(10) Uani 1 1 d . . . . .
N8 N 0.7456(4) 0.6374(3) 0.8441(2) 0.0296(10) Uani 1 1 d . . . . .
C1 C 0.7418(4) 0.2575(3) 0.4967(2) 0.0188(10) Uani 1 1 d . . . . .
C2 C 0.6201(5) 0.3484(3) 0.4813(3) 0.0254(11) Uani 1 1 d . . . . .
C3 C 0.6994(5) 0.3450(3) 0.4223(3) 0.0286(12) Uani 1 1 d . . . . .
C4 C 0.5016(5) 0.3093(4) 0.4657(4) 0.0435(16) Uani 1 1 d . . . . .
H4A H 0.5069 0.2622 0.4426 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.4590 0.3385 0.4386 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.4644 0.3027 0.5061 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.6129(6) 0.4253(3) 0.5136(3) 0.0398(15) Uani 1 1 d . . . . .
H5A H 0.5641 0.4225 0.5499 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.5832 0.4555 0.4818 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.6870 0.4464 0.5295 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.7953(6) 0.4080(4) 0.4267(4) 0.0420(15) Uani 1 1 d . . . . .
H6A H 0.8304 0.4135 0.4704 0.063 Uiso 1 1 calc GR . . . .
H6B H 0.7650 0.4530 0.4172 0.063 Uiso 1 1 calc GR . . . .
H6C H 0.8505 0.3970 0.3953 0.063 Uiso 1 1 calc GR . . . .
C7 C 0.6413(7) 0.3379(5) 0.3539(3) 0.0492(18) Uani 1 1 d . . . . .
H7A H 0.6956 0.3294 0.3214 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.6081 0.3824 0.3464 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.5832 0.2974 0.3508 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.7879(4) 0.1952(3) 0.5237(2) 0.0218(10) Uani 1 1 d . . . . .
C9 C 0.7521(4) 0.1609(3) 0.5790(2) 0.0224(11) Uani 1 1 d . . . . .
H9 H 0.6977 0.1755 0.6073 0.027 Uiso 1 1 calc R . . . .
C10 C 0.8685(5) 0.1522(3) 0.4981(2) 0.0255(11) Uani 1 1 d . . . . .
H10 H 0.9072 0.1617 0.4603 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8005(6) 0.0478(3) 0.6317(3) 0.0351(13) Uani 1 1 d . . . . .
H11A H 0.7754 0.0006 0.6093 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.7467 0.0607 0.6633 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.8727 0.0456 0.6539 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.7719(5) 0.4494(3) 0.8834(2) 0.0237(11) Uani 1 1 d . . . . .
C13 C 0.7551(5) 0.3239(3) 0.9032(3) 0.0316(13) Uani 1 1 d . . . . .
C14 C 0.8434(6) 0.3667(3) 0.9550(3) 0.0344(13) Uani 1 1 d . . . . .
C15 C 0.7945(7) 0.2556(4) 0.8682(3) 0.0468(17) Uani 1 1 d . . . . .
H15A H 0.7346 0.2316 0.8388 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.8146 0.2227 0.9003 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.8590 0.2693 0.8435 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.6380(6) 0.3069(4) 0.9303(4) 0.0490(18) Uani 1 1 d . . . . .
H16A H 0.6176 0.3497 0.9554 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.6397 0.2670 0.9582 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.5835 0.2934 0.8942 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.9660(7) 0.3585(4) 0.9382(4) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.9748 0.3650 0.8922 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.9846 0.3104 0.9474 0.083 Uiso 1 1 calc GR . . . .
H17C H 1.0155 0.3950 0.9644 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.8274(9) 0.3520(4) 1.0262(3) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.8834 0.3823 1.0540 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.8351 0.3011 1.0318 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.7534 0.3631 1.0381 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.7489(4) 0.5170(3) 0.8567(2) 0.0227(11) Uani 1 1 d . . . . .
C20 C 0.6715(4) 0.5255(3) 0.8058(2) 0.0242(11) Uani 1 1 d . . . . .
H20 H 0.6274 0.4879 0.7806 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7930(5) 0.5892(3) 0.8787(3) 0.0288(12) Uani 1 1 d . . . . .
H21 H 0.8478 0.6013 0.9128 0.035 Uiso 1 1 calc R . . . .
C22 C 0.5954(6) 0.6330(4) 0.7575(3) 0.0407(15) Uani 1 1 d . . . . .
H22A H 0.5339 0.6479 0.7827 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.5663 0.5993 0.7209 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.6356 0.6755 0.7413 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.7106(5) -0.1539(3) 0.4626(3) 0.0339(13) Uani 1 1 d . . . . .
C24 C 0.7994(5) -0.0901(3) 0.4510(3) 0.0257(11) Uani 1 1 d . . . . .
C25 C 0.7956(5) -0.0589(3) 0.3916(3) 0.0341(13) Uani 1 1 d . . . . .
H25 H 0.7351 -0.0736 0.3615 0.041 Uiso 1 1 calc R . . . .
C26 C 0.8789(5) -0.0063(3) 0.3751(3) 0.0262(11) Uani 1 1 d . . . . .
C27 C 0.8713(6) 0.0246(4) 0.3070(3) 0.0365(14) Uani 1 1 d . . . . .
C28 C 1.0431(5) 0.3630(3) 0.5533(3) 0.0289(12) Uani 1 1 d . . . . .
C29 C 0.9727(4) 0.3319(3) 0.6087(2) 0.0253(12) Uani 1 1 d . . . . .
C30 C 1.0185(5) 0.2839(3) 0.6480(3) 0.0289(12) Uani 1 1 d . . . . .
H30 H 1.0923 0.2730 0.6424 0.035 Uiso 1 1 calc R . . . .
C31 C 0.9562(5) 0.2510(3) 0.6963(2) 0.0256(12) Uani 1 1 d . . . . .
C32 C 1.0203(5) 0.1992(4) 0.7383(3) 0.0361(14) Uani 1 1 d . . . . .
C33 C 0.4688(6) 0.1645(4) 0.7464(3) 0.0414(16) Uani 1 1 d . . . . .
C34 C 0.5083(5) 0.2394(3) 0.7208(3) 0.0284(12) Uani 1 1 d . . . . .
C35 C 0.4306(5) 0.2902(4) 0.7146(3) 0.0361(14) Uani 1 1 d . . . . .
H35 H 0.3556 0.2765 0.7230 0.043 Uiso 1 1 calc R . . . .
C36 C 0.4600(4) 0.3603(3) 0.6964(2) 0.0271(12) Uani 1 1 d . . . . .
C37 C 0.3681(5) 0.4109(4) 0.6837(3) 0.0414(15) Uani 1 1 d . . . . .
C38 C 0.8232(6) 0.5820(4) 0.6228(3) 0.0400(15) Uani 1 1 d . . . . .
C39 C 0.8399(5) 0.5193(3) 0.6673(3) 0.0296(12) Uani 1 1 d . . . . .
C40 C 0.9393(5) 0.5221(4) 0.7057(3) 0.0343(14) Uani 1 1 d . . . . .
H40 H 0.9933 0.5621 0.7042 0.041 Uiso 1 1 calc R . . . .
C41 C 0.9604(5) 0.4675(3) 0.7459(3) 0.0291(12) Uani 1 1 d . . . . .
C42 C 1.0689(5) 0.4789(4) 0.7915(3) 0.0408(15) Uani 1 1 d . . . . .
C43 C 0.4646(8) 0.8014(6) 0.8987(5) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.5916(5) 0.7903(4) 0.9114(4) 0.0425(16) Uani 1 1 d . . . . .
C45 C 0.6325(6) 0.7887(5) 0.9771(4) 0.0516(19) Uani 1 1 d . . . . .
H45 H 0.5854 0.7972 1.0116 0.062 Uiso 1 1 calc R . . . .
C46 C 0.7429(6) 0.7745(4) 0.9904(3) 0.0413(15) Uani 1 1 d . . . . .
C47 C 0.7822(7) 0.7704(6) 1.0638(4) 0.058(2) Uani 1 1 d . . . . .
C48 C 0.8285(6) 0.8095(4) 0.6568(3) 0.0392(15) Uani 1 1 d . . . . .
C49 C 0.8645(6) 0.7871(3) 0.7254(3) 0.0322(13) Uani 1 1 d . . . . .
C50 C 0.9759(5) 0.7768(3) 0.7379(3) 0.0314(12) Uani 1 1 d . . . . .
H50 H 1.0265 0.7804 0.7044 0.038 Uiso 1 1 calc R . . . .
C51 C 1.0137(5) 0.7609(3) 0.8011(3) 0.0279(12) Uani 1 1 d . . . . .
C52 C 1.1396(5) 0.7508(4) 0.8121(3) 0.0367(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.345(3) . ?
Dy1 O3 2.348(3) . ?
Dy1 O7 2.355(4) . ?
Dy1 O8 2.349(4) . ?
Dy1 O9 2.324(4) . ?
Dy1 O10 2.395(4) . ?
Dy1 O11 2.358(3) . ?
Dy1 O12 2.348(4) . ?
Cu1 O5 1.962(4) . ?
Cu1 O5 1.962(4) 2_756 ?
Cu1 O6 1.962(3) 2_756 ?
Cu1 O6 1.962(3) . ?
Cu1 N3 2.430(5) . ?
Cu1 N3 2.430(5) 2_756 ?
Cu2 O13 1.938(4) . ?
Cu2 O14 1.954(4) . ?
Cu2 O15 1.946(4) . ?
Cu2 O16 1.943(4) . ?
Cu2 N8 2.268(5) . ?
F1 C23 1.305(7) . ?
F2 C23 1.338(8) . ?
F3 C23 1.319(8) . ?
F4 C27 1.325(7) . ?
F5 C27 1.308(8) . ?
F6 C27 1.318(8) . ?
F7 C33 1.327(8) . ?
F8 C33 1.329(9) . ?
F9 C33 1.310(8) . ?
F10 C37 1.345(9) . ?
F11 C37 1.337(8) . ?
F12 C37 1.317(8) . ?
F13 C38 1.313(8) . ?
F14 C38 1.304(8) . ?
F15 C38 1.320(10) . ?
F16 C42 1.345(8) . ?
F17 C42 1.328(8) . ?
F18 C42 1.321(9) . ?
F19 C28 1.306(7) . ?
F20 C28 1.341(7) . ?
F21 C28 1.326(8) . ?
F22 C32 1.317(9) . ?
F23 C32 1.311(9) . ?
F24 C32 1.261(8) . ?
F25 C43 1.335(13) . ?
F26 C43 1.281(11) . ?
F27 C43 1.312(11) . ?
F28 C47 1.307(9) . ?
F29 C47 1.323(11) . ?
F30 C47 1.323(11) . ?
F31 C48 1.334(8) . ?
F32 C48 1.307(8) . ?
F33 C48 1.330(8) . ?
F34 C52 1.306(8) . ?
F35 C52 1.318(9) . ?
F36 C52 1.331(8) . ?
O1 N1 1.307(5) . ?
O2 N2 1.268(6) . ?
O3 N5 1.290(6) . ?
O4 N6 1.269(6) . ?
O5 C24 1.263(7) . ?
O6 C26 1.253(7) . ?
O7 C34 1.256(7) . ?
O8 C36 1.254(7) . ?
O9 C39 1.252(7) . ?
O10 C41 1.249(7) . ?
O11 C29 1.245(7) . ?
O12 C31 1.218(7) . ?
O13 C44 1.223(8) . ?
O14 C46 1.241(8) . ?
O15 C49 1.262(8) . ?
O16 C51 1.255(7) . ?
N1 C1 1.307(7) . ?
N1 C2 1.499(7) . ?
N2 C1 1.361(7) . ?
N2 C3 1.503(7) . ?
N3 N4 1.364(6) . ?
N3 C10 1.317(7) . ?
N4 C9 1.328(7) . ?
N4 C11 1.465(7) . ?
N5 C12 1.322(7) . ?
N5 C13 1.506(8) . ?
N6 C12 1.369(7) . ?
N6 C14 1.500(8) . ?
N7 N8 1.356(6) . ?
N7 C20 1.326(8) . ?
N7 C22 1.461(7) . ?
N8 C21 1.324(8) . ?
C1 C8 1.448(8) . ?
C2 C3 1.559(8) . ?
C2 C4 1.528(8) . ?
C2 C5 1.520(8) . ?
C3 C6 1.537(9) . ?
C3 C7 1.516(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.391(7) . ?
C8 C10 1.394(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.436(8) . ?
C13 C14 1.565(8) . ?
C13 C15 1.516(9) . ?
C13 C16 1.533(9) . ?
C14 C17 1.532(10) . ?
C14 C18 1.510(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.384(7) . ?
C19 C21 1.407(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.537(8) . ?
C24 C25 1.376(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(8) . ?
C26 C27 1.539(8) . ?
C28 C29 1.542(7) . ?
C29 C30 1.368(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(8) . ?
C31 C32 1.555(8) . ?
C33 C34 1.543(9) . ?
C34 C35 1.383(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(9) . ?
C36 C37 1.529(9) . ?
C38 C39 1.538(9) . ?
C39 C40 1.384(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(9) . ?
C41 C42 1.545(9) . ?
C43 C44 1.559(11) . ?
C44 C45 1.407(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(11) . ?
C46 C47 1.554(10) . ?
C48 C49 1.538(8) . ?
C49 C50 1.374(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(8) . ?
C51 C52 1.537(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O3 137.27(13) . . ?
O1 Dy1 O7 72.72(13) . . ?
O1 Dy1 O8 74.42(12) . . ?
O1 Dy1 O10 149.59(13) . . ?
O1 Dy1 O11 73.62(12) . . ?
O1 Dy1 O12 100.90(13) . . ?
O3 Dy1 O7 72.92(13) . . ?
O3 Dy1 O8 72.38(13) . . ?
O3 Dy1 O10 73.07(13) . . ?
O3 Dy1 O11 149.09(12) . . ?
O3 Dy1 O12 95.33(13) . . ?
O7 Dy1 O10 131.42(13) . . ?
O7 Dy1 O11 128.66(13) . . ?
O8 Dy1 O7 74.20(14) . . ?
O8 Dy1 O10 125.23(13) . . ?
O8 Dy1 O11 130.30(13) . . ?
O9 Dy1 O1 95.92(13) . . ?
O9 Dy1 O3 99.19(13) . . ?
O9 Dy1 O7 146.94(13) . . ?
O9 Dy1 O8 72.83(13) . . ?
O9 Dy1 O10 72.32(13) . . ?
O9 Dy1 O11 73.76(13) . . ?
O9 Dy1 O12 136.08(13) . . ?
O11 Dy1 O10 76.15(12) . . ?
O12 Dy1 O7 76.98(14) . . ?
O12 Dy1 O8 150.89(13) . . ?
O12 Dy1 O10 72.78(14) . . ?
O12 Dy1 O11 72.67(13) . . ?
O5 Cu1 O5 180.0 . 2_756 ?
O5 Cu1 N3 88.90(16) 2_756 . ?
O5 Cu1 N3 91.10(16) . . ?
O5 Cu1 N3 88.90(16) . 2_756 ?
O5 Cu1 N3 91.10(16) 2_756 2_756 ?
O6 Cu1 O5 87.24(15) 2_756 . ?
O6 Cu1 O5 92.76(15) 2_756 2_756 ?
O6 Cu1 O5 87.24(15) . 2_756 ?
O6 Cu1 O5 92.76(15) . . ?
O6 Cu1 O6 180.0 2_756 . ?
O6 Cu1 N3 93.79(15) 2_756 . ?
O6 Cu1 N3 86.21(15) . . ?
O6 Cu1 N3 86.21(15) 2_756 2_756 ?
O6 Cu1 N3 93.79(15) . 2_756 ?
N3 Cu1 N3 180.0 . 2_756 ?
O13 Cu2 O14 92.09(19) . . ?
O13 Cu2 O15 85.94(19) . . ?
O13 Cu2 O16 171.8(2) . . ?
O13 Cu2 N8 92.9(2) . . ?
O14 Cu2 N8 93.33(18) . . ?
O15 Cu2 O14 166.7(2) . . ?
O15 Cu2 N8 99.93(18) . . ?
O16 Cu2 O14 87.41(17) . . ?
O16 Cu2 O15 92.67(17) . . ?
O16 Cu2 N8 95.28(18) . . ?
N1 O1 Dy1 133.2(3) . . ?
N5 O3 Dy1 134.8(3) . . ?
C24 O5 Cu1 123.9(4) . . ?
C26 O6 Cu1 123.8(4) . . ?
C34 O7 Dy1 132.3(4) . . ?
C36 O8 Dy1 134.1(4) . . ?
C39 O9 Dy1 134.3(4) . . ?
C41 O10 Dy1 132.5(4) . . ?
C29 O11 Dy1 132.8(3) . . ?
C31 O12 Dy1 132.4(4) . . ?
C44 O13 Cu2 125.3(4) . . ?
C46 O14 Cu2 124.6(4) . . ?
C49 O15 Cu2 124.4(4) . . ?
C51 O16 Cu2 124.4(4) . . ?
O1 N1 C1 125.5(4) . . ?
O1 N1 C2 120.3(4) . . ?
C1 N1 C2 113.0(4) . . ?
O2 N2 C1 125.5(5) . . ?
O2 N2 C3 123.0(4) . . ?
C1 N2 C3 111.1(4) . . ?
N4 N3 Cu1 132.2(3) . . ?
C10 N3 Cu1 122.7(3) . . ?
C10 N3 N4 104.7(4) . . ?
N3 N4 C11 119.8(5) . . ?
C9 N4 N3 112.3(4) . . ?
C9 N4 C11 127.8(5) . . ?
O3 N5 C12 125.2(5) . . ?
O3 N5 C13 120.9(4) . . ?
C12 N5 C13 112.5(4) . . ?
O4 N6 C12 124.9(5) . . ?
O4 N6 C14 123.5(5) . . ?
C12 N6 C14 111.3(4) . . ?
N8 N7 C22 120.5(5) . . ?
C20 N7 N8 111.9(4) . . ?
C20 N7 C22 127.2(5) . . ?
N7 N8 Cu2 129.9(4) . . ?
C21 N8 Cu2 124.1(4) . . ?
C21 N8 N7 105.7(5) . . ?
N1 C1 N2 109.3(5) . . ?
N1 C1 C8 126.2(5) . . ?
N2 C1 C8 124.4(5) . . ?
N1 C2 C3 99.9(4) . . ?
N1 C2 C4 106.4(5) . . ?
N1 C2 C5 110.8(5) . . ?
C4 C2 C3 114.2(5) . . ?
C5 C2 C3 114.6(5) . . ?
C5 C2 C4 110.2(5) . . ?
N2 C3 C2 100.8(4) . . ?
N2 C3 C6 106.7(5) . . ?
N2 C3 C7 109.6(5) . . ?
C6 C3 C2 113.5(5) . . ?
C7 C3 C2 115.8(5) . . ?
C7 C3 C6 109.6(6) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 126.3(5) . . ?
C9 C8 C10 104.5(5) . . ?
C10 C8 C1 128.9(5) . . ?
N4 C9 C8 106.7(5) . . ?
N4 C9 H9 126.7 . . ?
C8 C9 H9 126.7 . . ?
N3 C10 C8 111.8(5) . . ?
N3 C10 H10 124.1 . . ?
C8 C10 H10 124.1 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 108.9(5) . . ?
N5 C12 C19 126.4(5) . . ?
N6 C12 C19 124.6(5) . . ?
N5 C13 C14 100.1(5) . . ?
N5 C13 C15 110.8(4) . . ?
N5 C13 C16 105.8(5) . . ?
C15 C13 C14 114.7(6) . . ?
C15 C13 C16 110.9(6) . . ?
C16 C13 C14 113.6(5) . . ?
N6 C14 C13 100.4(5) . . ?
N6 C14 C17 106.7(5) . . ?
N6 C14 C18 110.0(5) . . ?
C17 C14 C13 113.2(5) . . ?
C18 C14 C13 116.0(6) . . ?
C18 C14 C17 109.7(7) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C12 126.8(5) . . ?
C20 C19 C21 104.7(5) . . ?
C21 C19 C12 128.4(5) . . ?
N7 C20 C19 107.3(5) . . ?
N7 C20 H20 126.4 . . ?
C19 C20 H20 126.4 . . ?
N8 C21 C19 110.4(5) . . ?
N8 C21 H21 124.8 . . ?
C19 C21 H21 124.8 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 F2 106.0(5) . . ?
F1 C23 F3 108.0(6) . . ?
F1 C23 C24 112.2(5) . . ?
F2 C23 C24 112.2(5) . . ?
F3 C23 F2 108.5(5) . . ?
F3 C23 C24 109.8(5) . . ?
O5 C24 C23 112.6(5) . . ?
O5 C24 C25 128.5(5) . . ?
C25 C24 C23 118.9(5) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.1(5) . . ?
C26 C25 H25 119.0 . . ?
O6 C26 C25 128.9(5) . . ?
O6 C26 C27 111.7(5) . . ?
C25 C26 C27 119.4(5) . . ?
F4 C27 C26 112.7(5) . . ?
F5 C27 F4 108.0(6) . . ?
F5 C27 F6 107.0(6) . . ?
F5 C27 C26 111.3(5) . . ?
F6 C27 F4 107.6(6) . . ?
F6 C27 C26 110.1(5) . . ?
F19 C28 F20 107.5(5) . . ?
F19 C28 F21 108.4(5) . . ?
F19 C28 C29 113.8(5) . . ?
F20 C28 C29 109.0(4) . . ?
F21 C28 F20 106.7(5) . . ?
F21 C28 C29 111.3(5) . . ?
O11 C29 C28 113.1(5) . . ?
O11 C29 C30 128.2(5) . . ?
C30 C29 C28 118.7(5) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
O12 C31 C30 128.7(6) . . ?
O12 C31 C32 116.1(5) . . ?
C30 C31 C32 115.3(5) . . ?
F22 C32 C31 108.4(6) . . ?
F23 C32 F22 103.1(6) . . ?
F23 C32 C31 111.4(5) . . ?
F24 C32 F22 109.2(7) . . ?
F24 C32 F23 109.4(7) . . ?
F24 C32 C31 114.7(5) . . ?
F7 C33 F8 105.7(5) . . ?
F7 C33 C34 110.3(5) . . ?
F8 C33 C34 113.0(6) . . ?
F9 C33 F7 109.3(7) . . ?
F9 C33 F8 107.8(5) . . ?
F9 C33 C34 110.5(5) . . ?
O7 C34 C33 112.5(6) . . ?
O7 C34 C35 128.9(6) . . ?
C35 C34 C33 118.6(5) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(5) . . ?
C36 C35 H35 118.7 . . ?
O8 C36 C35 127.3(6) . . ?
O8 C36 C37 112.9(5) . . ?
C35 C36 C37 119.8(5) . . ?
F10 C37 C36 109.7(5) . . ?
F11 C37 F10 106.6(6) . . ?
F11 C37 C36 110.9(5) . . ?
F12 C37 F10 107.5(6) . . ?
F12 C37 F11 107.6(5) . . ?
F12 C37 C36 114.2(6) . . ?
F13 C38 F15 104.7(7) . . ?
F13 C38 C39 110.0(5) . . ?
F14 C38 F13 106.6(5) . . ?
F14 C38 F15 110.2(6) . . ?
F14 C38 C39 114.2(6) . . ?
F15 C38 C39 110.7(5) . . ?
O9 C39 C38 113.9(5) . . ?
O9 C39 C40 127.2(6) . . ?
C40 C39 C38 118.9(6) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(6) . . ?
C41 C40 H40 119.0 . . ?
O10 C41 C40 127.9(5) . . ?
O10 C41 C42 114.1(6) . . ?
C40 C41 C42 118.0(6) . . ?
F16 C42 C41 111.9(6) . . ?
F17 C42 F16 107.9(6) . . ?
F17 C42 C41 109.5(5) . . ?
F18 C42 F16 107.9(5) . . ?
F18 C42 F17 107.2(6) . . ?
F18 C42 C41 112.3(5) . . ?
F25 C43 C44 107.8(8) . . ?
F26 C43 F25 108.5(10) . . ?
F26 C43 F27 109.2(8) . . ?
F26 C43 C44 112.1(7) . . ?
F27 C43 F25 105.1(8) . . ?
F27 C43 C44 113.7(8) . . ?
O13 C44 C43 113.0(7) . . ?
O13 C44 C45 128.9(6) . . ?
C45 C44 C43 118.1(6) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
O14 C46 C45 129.0(6) . . ?
O14 C46 C47 113.2(6) . . ?
C45 C46 C47 117.8(6) . . ?
F28 C47 F29 110.4(8) . . ?
F28 C47 F30 108.4(7) . . ?
F28 C47 C46 112.3(7) . . ?
F29 C47 C46 110.3(7) . . ?
F30 C47 F29 105.9(7) . . ?
F30 C47 C46 109.4(7) . . ?
F31 C48 C49 110.3(5) . . ?
F32 C48 F31 108.4(6) . . ?
F32 C48 F33 107.7(5) . . ?
F32 C48 C49 113.8(6) . . ?
F33 C48 F31 106.6(6) . . ?
F33 C48 C49 109.7(5) . . ?
O15 C49 C48 112.3(6) . . ?
O15 C49 C50 129.2(5) . . ?
C50 C49 C48 118.5(5) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(5) . . ?
C51 C50 H50 119.9 . . ?
O16 C51 C50 129.0(5) . . ?
O16 C51 C52 113.3(5) . . ?
C50 C51 C52 117.7(5) . . ?
F34 C52 F35 110.5(6) . . ?
F34 C52 F36 106.9(6) . . ?
F34 C52 C51 113.6(5) . . ?
F35 C52 F36 105.0(6) . . ?
F35 C52 C51 109.8(6) . . ?
F36 C52 C51 110.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 N1 C1 85.1(6) . . . . ?
Dy1 O1 N1 C2 -108.3(5) . . . . ?
Dy1 O3 N5 C12 90.7(6) . . . . ?
Dy1 O3 N5 C13 -103.9(5) . . . . ?
Dy1 O7 C34 C33 -168.3(3) . . . . ?
Dy1 O7 C34 C35 8.6(8) . . . . ?
Dy1 O8 C36 C35 4.8(8) . . . . ?
Dy1 O8 C36 C37 -174.8(3) . . . . ?
Dy1 O9 C39 C38 160.5(4) . . . . ?
Dy1 O9 C39 C40 -18.5(8) . . . . ?
Dy1 O10 C41 C40 9.5(9) . . . . ?
Dy1 O10 C41 C42 -171.6(3) . . . . ?
Dy1 O11 C29 C28 -169.3(3) . . . . ?
Dy1 O11 C29 C30 10.5(8) . . . . ?
Dy1 O12 C31 C30 -19.9(8) . . . . ?
Dy1 O12 C31 C32 159.6(4) . . . . ?
Cu1 O5 C24 C23 176.8(4) . . . . ?
Cu1 O5 C24 C25 -1.0(9) . . . . ?
Cu1 O6 C26 C25 -1.4(8) . . . . ?
Cu1 O6 C26 C27 177.7(4) . . . . ?
Cu1 N3 N4 C9 -171.5(4) . . . . ?
Cu1 N3 N4 C11 5.2(7) . . . . ?
Cu1 N3 C10 C8 173.0(3) . . . . ?
Cu2 O13 C44 C43 -174.3(5) . . . . ?
Cu2 O13 C44 C45 5.2(12) . . . . ?
Cu2 O14 C46 C45 -0.7(11) . . . . ?
Cu2 O14 C46 C47 177.8(5) . . . . ?
Cu2 O15 C49 C48 -176.8(4) . . . . ?
Cu2 O15 C49 C50 1.4(9) . . . . ?
Cu2 O16 C51 C50 -1.1(9) . . . . ?
Cu2 O16 C51 C52 -179.7(4) . . . . ?
Cu2 N8 C21 C19 -175.2(4) . . . . ?
F1 C23 C24 O5 43.3(7) . . . . ?
F1 C23 C24 C25 -138.6(6) . . . . ?
F2 C23 C24 O5 162.5(5) . . . . ?
F2 C23 C24 C25 -19.5(8) . . . . ?
F3 C23 C24 O5 -76.7(6) . . . . ?
F3 C23 C24 C25 101.3(7) . . . . ?
F7 C33 C34 O7 -50.8(7) . . . . ?
F7 C33 C34 C35 132.0(6) . . . . ?
F8 C33 C34 O7 -168.9(5) . . . . ?
F8 C33 C34 C35 13.9(7) . . . . ?
F9 C33 C34 O7 70.1(7) . . . . ?
F9 C33 C34 C35 -107.1(7) . . . . ?
F13 C38 C39 O9 -70.5(7) . . . . ?
F13 C38 C39 C40 108.6(7) . . . . ?
F14 C38 C39 O9 169.8(5) . . . . ?
F14 C38 C39 C40 -11.1(8) . . . . ?
F15 C38 C39 O9 44.8(7) . . . . ?
F15 C38 C39 C40 -136.1(6) . . . . ?
F19 C28 C29 O11 164.4(5) . . . . ?
F19 C28 C29 C30 -15.4(8) . . . . ?
F20 C28 C29 O11 -75.7(6) . . . . ?
F20 C28 C29 C30 104.5(6) . . . . ?
F21 C28 C29 O11 41.7(6) . . . . ?
F21 C28 C29 C30 -138.2(6) . . . . ?
F25 C43 C44 O13 75.8(9) . . . . ?
F25 C43 C44 C45 -103.8(10) . . . . ?
F26 C43 C44 O13 -43.6(12) . . . . ?
F26 C43 C44 C45 136.8(9) . . . . ?
F27 C43 C44 O13 -168.1(8) . . . . ?
F27 C43 C44 C45 12.3(12) . . . . ?
F31 C48 C49 O15 -47.7(8) . . . . ?
F31 C48 C49 C50 133.9(6) . . . . ?
F32 C48 C49 O15 -169.8(5) . . . . ?
F32 C48 C49 C50 11.7(8) . . . . ?
F33 C48 C49 O15 69.5(7) . . . . ?
F33 C48 C49 C50 -109.0(7) . . . . ?
O1 N1 C1 N2 179.3(4) . . . . ?
O1 N1 C1 C8 2.5(8) . . . . ?
O1 N1 C2 C3 169.2(4) . . . . ?
O1 N1 C2 C4 -71.8(6) . . . . ?
O1 N1 C2 C5 48.0(7) . . . . ?
O2 N2 C1 N1 177.8(5) . . . . ?
O2 N2 C1 C8 -5.3(8) . . . . ?
O2 N2 C3 C2 168.7(5) . . . . ?
O2 N2 C3 C6 -72.5(6) . . . . ?
O2 N2 C3 C7 46.1(8) . . . . ?
O3 N5 C12 N6 176.2(4) . . . . ?
O3 N5 C12 C19 -0.1(8) . . . . ?
O3 N5 C13 C14 170.6(4) . . . . ?
O3 N5 C13 C15 49.1(7) . . . . ?
O3 N5 C13 C16 -71.1(6) . . . . ?
O4 N6 C12 N5 -177.8(5) . . . . ?
O4 N6 C12 C19 -1.4(9) . . . . ?
O4 N6 C14 C13 164.7(5) . . . . ?
O4 N6 C14 C17 -77.0(7) . . . . ?
O4 N6 C14 C18 41.9(9) . . . . ?
O5 C24 C25 C26 4.2(10) . . . . ?
O6 C26 C27 F4 171.8(6) . . . . ?
O6 C26 C27 F5 50.3(7) . . . . ?
O6 C26 C27 F6 -68.1(7) . . . . ?
O7 C34 C35 C36 -1.2(9) . . . . ?
O8 C36 C37 F10 65.1(7) . . . . ?
O8 C36 C37 F11 -52.4(7) . . . . ?
O8 C36 C37 F12 -174.1(5) . . . . ?
O9 C39 C40 C41 -0.2(9) . . . . ?
O10 C41 C42 F16 153.9(5) . . . . ?
O10 C41 C42 F17 -86.6(7) . . . . ?
O10 C41 C42 F18 32.3(7) . . . . ?
O11 C29 C30 C31 3.8(9) . . . . ?
O12 C31 C32 F22 -89.6(7) . . . . ?
O12 C31 C32 F23 23.1(8) . . . . ?
O12 C31 C32 F24 148.0(7) . . . . ?
O13 C44 C45 C46 -3.4(14) . . . . ?
O14 C46 C47 F28 170.4(7) . . . . ?
O14 C46 C47 F29 46.8(10) . . . . ?
O14 C46 C47 F30 -69.3(9) . . . . ?
O15 C49 C50 C51 -2.2(10) . . . . ?
O16 C51 C52 F34 -163.0(6) . . . . ?
O16 C51 C52 F35 72.7(7) . . . . ?
O16 C51 C52 F36 -42.7(8) . . . . ?
N1 C1 C8 C9 17.2(8) . . . . ?
N1 C1 C8 C10 -169.5(5) . . . . ?
N1 C2 C3 N2 22.6(5) . . . . ?
N1 C2 C3 C6 -91.2(5) . . . . ?
N1 C2 C3 C7 140.7(5) . . . . ?
N2 C1 C8 C9 -159.2(5) . . . . ?
N2 C1 C8 C10 14.2(9) . . . . ?
N3 N4 C9 C8 -0.7(6) . . . . ?
N4 N3 C10 C8 0.1(6) . . . . ?
N5 C12 C19 C20 15.7(9) . . . . ?
N5 C12 C19 C21 -169.2(5) . . . . ?
N5 C13 C14 N6 24.1(5) . . . . ?
N5 C13 C14 C17 -89.3(6) . . . . ?
N5 C13 C14 C18 142.6(6) . . . . ?
N6 C12 C19 C20 -160.0(5) . . . . ?
N6 C12 C19 C21 15.1(9) . . . . ?
N7 N8 C21 C19 -0.6(6) . . . . ?
N8 N7 C20 C19 -0.4(6) . . . . ?
C1 N1 C2 C3 -22.6(6) . . . . ?
C1 N1 C2 C4 96.4(6) . . . . ?
C1 N1 C2 C5 -143.9(5) . . . . ?
C1 N2 C3 C2 -18.6(6) . . . . ?
C1 N2 C3 C6 100.2(5) . . . . ?
C1 N2 C3 C7 -141.2(5) . . . . ?
C1 C8 C9 N4 175.4(5) . . . . ?
C1 C8 C10 N3 -174.9(5) . . . . ?
C2 N1 C1 N2 11.9(6) . . . . ?
C2 N1 C1 C8 -165.0(5) . . . . ?
C3 N2 C1 N1 5.3(6) . . . . ?
C3 N2 C1 C8 -177.8(5) . . . . ?
C4 C2 C3 N2 -90.6(6) . . . . ?
C4 C2 C3 C6 155.7(5) . . . . ?
C4 C2 C3 C7 27.5(8) . . . . ?
C5 C2 C3 N2 141.0(5) . . . . ?
C5 C2 C3 C6 27.2(7) . . . . ?
C5 C2 C3 C7 -100.9(7) . . . . ?
C9 C8 C10 N3 -0.5(6) . . . . ?
C10 N3 N4 C9 0.4(6) . . . . ?
C10 N3 N4 C11 177.1(5) . . . . ?
C10 C8 C9 N4 0.7(6) . . . . ?
C11 N4 C9 C8 -177.1(5) . . . . ?
C12 N5 C13 C14 -22.3(6) . . . . ?
C12 N5 C13 C15 -143.8(6) . . . . ?
C12 N5 C13 C16 96.0(6) . . . . ?
C12 N6 C14 C13 -21.5(6) . . . . ?
C12 N6 C14 C17 96.8(6) . . . . ?
C12 N6 C14 C18 -144.3(6) . . . . ?
C12 C19 C20 N7 176.1(5) . . . . ?
C12 C19 C21 N8 -175.6(5) . . . . ?
C13 N5 C12 N6 9.7(6) . . . . ?
C13 N5 C12 C19 -166.6(5) . . . . ?
C14 N6 C12 N5 8.5(6) . . . . ?
C14 N6 C12 C19 -175.1(5) . . . . ?
C15 C13 C14 N6 142.7(5) . . . . ?
C15 C13 C14 C17 29.3(8) . . . . ?
C15 C13 C14 C18 -98.8(7) . . . . ?
C16 C13 C14 N6 -88.3(6) . . . . ?
C16 C13 C14 C17 158.3(6) . . . . ?
C16 C13 C14 C18 30.2(9) . . . . ?
C20 N7 N8 Cu2 174.9(4) . . . . ?
C20 N7 N8 C21 0.6(6) . . . . ?
C20 C19 C21 N8 0.3(6) . . . . ?
C21 C19 C20 N7 0.1(6) . . . . ?
C22 N7 N8 Cu2 -12.5(8) . . . . ?
C22 N7 N8 C21 173.3(5) . . . . ?
C22 N7 C20 C19 -172.5(6) . . . . ?
C23 C24 C25 C26 -173.5(6) . . . . ?
C24 C25 C26 O6 -2.8(10) . . . . ?
C24 C25 C26 C27 178.1(6) . . . . ?
C25 C26 C27 F4 -8.9(9) . . . . ?
C25 C26 C27 F5 -130.4(6) . . . . ?
C25 C26 C27 F6 111.1(6) . . . . ?
C28 C29 C30 C31 -176.3(5) . . . . ?
C29 C30 C31 O12 1.0(9) . . . . ?
C29 C30 C31 C32 -178.5(5) . . . . ?
C30 C31 C32 F22 89.9(7) . . . . ?
C30 C31 C32 F23 -157.3(6) . . . . ?
C30 C31 C32 F24 -32.4(9) . . . . ?
C33 C34 C35 C36 175.5(5) . . . . ?
C34 C35 C36 O8 -5.7(9) . . . . ?
C34 C35 C36 C37 173.8(5) . . . . ?
C35 C36 C37 F10 -114.5(6) . . . . ?
C35 C36 C37 F11 128.0(6) . . . . ?
C35 C36 C37 F12 6.3(8) . . . . ?
C38 C39 C40 C41 -179.1(5) . . . . ?
C39 C40 C41 O10 4.2(9) . . . . ?
C39 C40 C41 C42 -174.6(5) . . . . ?
C40 C41 C42 F16 -27.2(8) . . . . ?
C40 C41 C42 F17 92.4(7) . . . . ?
C40 C41 C42 F18 -148.7(6) . . . . ?
C43 C44 C45 C46 176.1(8) . . . . ?
C44 C45 C46 O14 0.9(14) . . . . ?
C44 C45 C46 C47 -177.6(8) . . . . ?
C45 C46 C47 F28 -10.9(12) . . . . ?
C45 C46 C47 F29 -134.5(8) . . . . ?
C45 C46 C47 F30 109.5(8) . . . . ?
C48 C49 C50 C51 175.9(5) . . . . ?
C49 C50 C51 O16 2.1(10) . . . . ?
C49 C50 C51 C52 -179.4(6) . . . . ?
C50 C51 C52 F34 18.3(9) . . . . ?
C50 C51 C52 F35 -106.1(7) . . . . ?
C50 C51 C52 F36 138.6(6) . . . . ?

_platon_squeeze_details          
;
TITL A180926a         P -1         R = 0.09
CELL   11.9061   18.3248   20.3320     94.32     92.42     95.61
SPGR P-1
# Solvent Accessible Volume =      1138
# Electrons Found in S.A.V. =       225
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.598 0.555 0.126 !       3.99 eA-3
C102 0.624 0.492 0.114 !       3.72 eA-3
C103 0.503 0.481 0.002 !       3.59 eA-3
C104 0.542 0.032 0.483 !       3.09 eA-3
C105 0.514 0.028 0.428 !       2.91 eA-3
C106 0.532 0.461 0.060 !       2.89 eA-3
C107 0.046 1.003 0.110 !       2.82 eA-3
C108 0.953 0.021 0.115 !       2.80 eA-3
C109 0.581 0.095 0.389 !       2.69 eA-3
C110 0.589 0.556 0.051 !       2.60 eA-3
C111 0.142 0.036 0.131 !       2.35 eA-3
C112 0.842 0.990 0.087 !       2.11 eA-3
Q113 0.327 0.637 0.303 !       1.86 eA-3
C114 0.564 0.109 0.326 !       1.85 eA-3
C115 0.764 0.038 0.070 !       1.85 eA-3
Q116 0.198 0.655 0.330 !       1.80 eA-3
C117 0.250 0.022 0.123 !       1.74 eA-3
Q118 0.865 0.802 0.257 !       1.69 eA-3
C119 0.236 0.995 0.156 !       1.67 eA-3
Q120 0.875 0.788 0.228 !       1.60 eA-3
Q121 0.672 0.757 0.096 !       1.55 eA-3
Q122 0.268 0.672 0.370 !       1.52 eA-3
Q123 0.264 0.692 0.304 !       1.43 eA-3
Q124 0.234 0.371 0.339 !       1.42 eA-3
Q125 0.263 0.640 0.249 !       1.41 eA-3
Q126 0.014 0.858 0.291 !       1.31 eA-3
Q127 0.266 0.593 0.394 !       1.27 eA-3
Q128 0.971 0.867 0.302 !       1.21 eA-3
Q129 0.254 0.614 0.308 !       1.17 eA-3
Q130 0.215 0.675 0.222 !       1.10 eA-3
Q131 0.573 0.210 0.156 !       1.09 eA-3
Q132 0.266 0.718 0.228 !       1.06 eA-3
Q133 0.749 0.825 0.111 !       1.06 eA-3
Q134 0.268 0.239 0.121 !       1.03 eA-3
Q135 0.605 0.226 0.062 !       1.02 eA-3
Q136 0.232 0.429 0.425 !       0.99 eA-3
Q137 0.120 0.241 0.144 !       0.97 eA-3
Q138 0.331 0.635 0.404 !       0.96 eA-3
Q139 0.670 0.810 0.408 !       0.95 eA-3
Q140 0.016 0.810 0.198 !       0.95 eA-3
Q141 0.518 0.107 0.127 !       0.90 eA-3
Q142 0.051 0.372 0.374 !       0.86 eA-3
Q143 0.982 0.991 0.424 !       0.86 eA-3
Q144 0.733 0.778 0.421 !       0.86 eA-3
Q145 0.312 0.578 0.297 !       0.86 eA-3
Q146 0.780 0.783 0.488 !       0.79 eA-3
Q147 0.449 0.861 0.211 !       0.79 eA-3
C148 0.455 0.106 0.318 !       0.77 eA-3
C149 0.485 0.118 0.303 !       0.77 eA-3
Q150 0.920 0.583 0.418 !       0.76 eA-3
Q151 0.201 0.233 0.073 !       0.76 eA-3
Q152 0.812 0.258 0.244 !       0.75 eA-3
Q153 1.003 0.056 0.480 !       0.75 eA-3
Q154 0.798 0.186 0.214 !       0.74 eA-3
Q155 0.560 0.139 0.030 !       0.73 eA-3
Q156 0.188 0.607 0.260 !       0.72 eA-3
Q157 0.534 0.829 0.181 !       0.72 eA-3
Q158 0.824 0.824 0.095 !       0.70 eA-3
Q159 0.155 0.717 0.310 !       0.70 eA-3
Q160 0.483 0.621 0.331 !       0.70 eA-3
Q161 0.218 0.727 0.332 !       0.70 eA-3
Q162 0.064 0.980 0.493 !       0.70 eA-3
Q163 0.826 0.275 0.126 !       0.69 eA-3
Q164 0.192 0.180 0.161 !       0.67 eA-3
Q165 0.925 0.035 0.402 !       0.66 eA-3
Q166 0.342 0.704 0.356 !       0.66 eA-3
Q167 0.144 0.249 0.066 !       0.66 eA-3
Q168 0.626 0.390 0.498 !       0.65 eA-3
Q169 0.861 0.314 0.242 !       0.65 eA-3
C170 0.380 0.999 0.164 !       0.65 eA-3
Q171 0.153 0.795 0.203 !       0.65 eA-3
Q172 0.330 0.738 0.268 !       0.64 eA-3
Q173 1.000 0.524 0.218 !       0.64 eA-3
Q174 0.235 0.651 0.125 !       0.64 eA-3
Q175 0.160 0.354 0.355 !       0.64 eA-3
Q176 0.200 0.640 0.375 !       0.63 eA-3
C177 0.668 0.094 0.390 !       0.63 eA-3
Q178 0.206 0.240 0.217 !       0.62 eA-3
Q179 0.376 0.014 0.481 !       0.62 eA-3
Q180 0.363 0.531 0.294 !       0.61 eA-3
Q181 0.249 0.675 0.078 !       0.61 eA-3
Q182 0.392 0.598 0.296 !       0.61 eA-3
Q183 0.346 0.650 0.169 !       0.61 eA-3
Q184 0.281 0.403 0.416 !       0.60 eA-3
Q185 0.983 0.066 0.416 !       0.60 eA-3
Q186 0.422 0.931 0.468 !       0.60 eA-3
C187 0.435 0.959 0.128 !       0.60 eA-3
Q188 0.827 0.570 0.219 !       0.59 eA-3
Q189 0.252 0.620 0.189 !       0.59 eA-3
Q190 0.160 0.567 0.232 !       0.58 eA-3
Q191 0.316 0.567 0.402 !       0.58 eA-3
Q192 0.234 0.516 0.129 !       0.57 eA-3
Q193 0.299 0.642 0.478 !       0.57 eA-3
Q194 0.607 0.867 0.442 !       0.57 eA-3
Q195 0.372 0.552 0.279 !       0.56 eA-3
Q196 0.277 0.195 0.219 !       0.56 eA-3
C197 0.423 0.009 0.129 !       0.56 eA-3
Q198 0.269 0.222 0.226 !       0.56 eA-3
Q199 0.207 0.241 0.011 !       0.56 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 0.000 -0.005 889 170 ' '
2 0.500 0.500 1.000 252 55 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.193
_oxdiff_exptl_absorpt_empirical_full_min 0.468
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_639_sq
_audit_block_doi                 10.5517/ccdc.csd.cc21td09
_database_code_depnum_ccdc_archive 'CCDC 1901230'
loop_
_audit_author_name
_audit_author_address
'Li Tian'
;Tianjin Normal University
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2018-11-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cu1.5 F36 Gd N8 O16'
_chemical_formula_sum            'C52 H40 Cu1.50 F36 Gd N8 O16'
_chemical_formula_weight         1969.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9296(3)
_cell_length_b                   18.3338(3)
_cell_length_c                   20.3498(4)
_cell_angle_alpha                94.2310(10)
_cell_angle_beta                 92.598(2)
_cell_angle_gamma                95.684(2)
_cell_volume                     4410.63(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34907
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      79.0090
_cell_measurement_theta_min      4.2360
_shelx_estimated_absorpt_T_max   0.345
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    6.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1935
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54625
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -59.00   0.50    1.00    --    0.00 -19.00 150.00   60
  2  ω     55.00  86.00   0.50    1.00    --    0.00  77.00  60.00   62
  3  ω    -33.00  34.00   0.50    1.00    --    0.00  77.00  60.00  134
  4  ω     -9.00  25.00   0.50    1.00    --    0.00 -57.00  30.00   68
  5  ω     20.00  88.00   0.50    1.00    --    0.00  77.00  90.00  136
  6  ω     13.00  74.00   0.50    1.00    --    0.00  57.00 150.00  122
  7  ω    -56.00  51.00   0.50    1.00    --    0.00 -19.00 150.00  214
  8  ω     50.00 101.00   0.50    2.00    --  106.20 -77.00-120.00  102
  9  ω     86.00 137.00   0.50    2.00    --  106.20 -82.00  60.00  102
 10  ω     17.00  94.00   0.50    2.00    --  106.20  15.00   0.00  154
 11  ω    130.00 156.00   0.50    2.00    --  106.20  77.00-150.00   52
 12  ω    122.00 196.00   0.50    2.00    --  106.20  82.00 150.00  148
 13  ω     17.00 142.00   0.50    2.00    --  106.20 -82.00 150.00  250
 14  ω     62.00 112.00   0.50    2.00    --  106.20 -82.00 -30.00  100
 15  ω     77.00 107.00   0.50    2.00    --  106.20  77.00-150.00   60
 16  ω     26.00 135.00   0.50    2.00    --  106.20 -45.00-120.00  218
 17  ω     19.00  64.00   0.50    2.00    --  106.20 -82.00  60.00   90
 18  ω     75.00 122.00   0.50    2.00    --  106.20 -77.00  30.00   94
 19  ω     22.00  51.00   0.50    2.00    --  106.20 -77.00  30.00   58
 20  ω    107.00 134.00   0.50    2.00    --  106.20 -45.00  60.00   54
 21  ω     54.00 102.00   0.50    2.00    --  106.20 -82.00-150.00   96
 22  ω     17.00  77.00   0.50    2.00    --  106.20 -30.00-180.00  120
 23  ω     94.00 120.00   0.50    2.00    --  106.20 -30.00-180.00   52
 24  ω     54.00 137.00   0.50    2.00    --  106.20 -82.00 -60.00  166
 25  ω     17.00 140.00   0.50    2.00    --  106.20 -30.00  60.00  246
 26  ω     23.00  48.00   0.50    2.00    --  106.20 -30.00 -30.00   50
 27  ω     69.00 104.00   0.50    2.00    --  106.20 -30.00 -30.00   70
 28  ω     53.00 143.00   0.50    2.00    --  106.20 -82.00  90.00  180
 29  ω     81.00 113.00   0.50    2.00    --  106.20 -82.00   0.00   64
 30  ω     96.00 141.00   0.50    2.00    --  106.20 -82.00-120.00   90
 31  ω     18.00 139.00   0.50    2.00    --  106.20 -30.00 -90.00  242
 32  ω     26.00  97.00   0.50    2.00    --  106.20 -45.00  60.00  142
 33  ω    142.00 169.00   0.50    2.00    --  106.20  45.00 -60.00   54
 34  ω     83.00 108.00   0.50    2.00    --  106.20 -82.00-180.00   50
 35  ω     97.00 196.00   0.50    2.00    --  106.20  15.00   0.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180773000
_diffrn_orient_matrix_UB_12      -0.0194729000
_diffrn_orient_matrix_UB_13      0.0718140000
_diffrn_orient_matrix_UB_21      -0.1283345000
_diffrn_orient_matrix_UB_22      -0.0053837000
_diffrn_orient_matrix_UB_23      0.0078096000
_diffrn_orient_matrix_UB_31      -0.0096338000
_diffrn_orient_matrix_UB_32      -0.0822620000
_diffrn_orient_matrix_UB_33      -0.0236739000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14057
_reflns_number_total             15689
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         15689
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1578P)²+0.3854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          ?
_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(F7) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F29) \\sim
Ueq, Uanis(F30) \\sim Ueq, Uanis(F28) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.005
Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C20(H20), C21(H21), C25(H25), C30(H30), C35(H35), C40(H40),
 C45(H45), C50(H50)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76311(2) 0.65246(2) 0.31042(2) 0.02374(12) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 1.0000 0.5000 0.0286(3) Uani 1 2 d S T P . .
Cu2 Cu 0.70272(7) 0.24019(5) 0.14477(4) 0.0345(2) Uani 1 1 d . . . . .
F1 F 0.4679(4) 1.0234(3) 0.2778(2) 0.0704(14) Uani 1 1 d . . . . .
F2 F 0.3503(4) 1.0946(2) 0.3138(2) 0.0635(12) Uani 1 1 d . . . . .
F3 F 0.2897(5) 0.9895(3) 0.2672(2) 0.0838(19) Uani 1 1 d . . . . .
F4 F 0.1730(4) 0.8518(3) 0.5217(2) 0.0608(12) Uani 1 1 d . . . . .
F5 F 0.2532(5) 0.7829(2) 0.4533(4) 0.093(2) Uani 1 1 d . . . . .
F6 F 0.1197(4) 0.8434(3) 0.4205(2) 0.0660(13) Uani 1 1 d . . . . .
F7 F 0.4082(7) 0.8356(4) 0.2922(3) 0.113(2) Uani 1 1 d . U . . .
F8 F 0.4286(7) 0.7627(4) 0.2107(3) 0.109(2) Uani 1 1 d . U . . .
F9 F 0.5478(5) 0.8495(3) 0.2347(3) 0.0902(17) Uani 1 1 d . U . . .
F10 F 0.4971(4) 0.6715(2) 0.50531(18) 0.0507(10) Uani 1 1 d . . . . .
F11 F 0.4655(4) 0.5666(2) 0.4510(3) 0.0662(13) Uani 1 1 d . . . . .
F12 F 0.3491(3) 0.6482(3) 0.4416(2) 0.0639(13) Uani 1 1 d . . . . .
F13 F 1.1382(4) 0.5750(3) 0.3806(2) 0.0699(14) Uani 1 1 d . . . . .
F14 F 1.1111(4) 0.5238(2) 0.2819(3) 0.0654(13) Uani 1 1 d . . . . .
F15 F 1.2365(3) 0.6158(3) 0.3029(2) 0.0619(12) Uani 1 1 d . . . . .
F16 F 1.1470(4) 0.8479(3) 0.2523(3) 0.0679(13) Uani 1 1 d . . . . .
F17 F 1.0017(5) 0.8902(2) 0.2901(3) 0.0738(15) Uani 1 1 d . . . . .
F18 F 0.9958(5) 0.8383(3) 0.1918(2) 0.0732(15) Uani 1 1 d . . . . .
F19 F 0.3899(3) 0.5834(2) 0.1979(2) 0.0541(10) Uani 1 1 d . . . . .
F20 F 0.3493(4) 0.4762(3) 0.2337(3) 0.0704(14) Uani 1 1 d . . . . .
F21 F 0.4533(4) 0.4893(3) 0.1501(2) 0.0667(13) Uani 1 1 d . . . . .
F22 F 0.5984(5) 0.3612(2) 0.3667(2) 0.0777(16) Uani 1 1 d . . . . .
F23 F 0.7770(6) 0.3953(4) 0.3718(4) 0.0974(19) Uani 1 1 d . U . . .
F24 F 0.6722(5) 0.4412(3) 0.4387(2) 0.0750(14) Uani 1 1 d . U . . .
F25 F 0.6162(6) 0.1911(3) -0.0755(2) 0.0858(18) Uani 1 1 d . . . . .
F26 F 0.7874(6) 0.2040(4) -0.1047(3) 0.104(2) Uani 1 1 d . U . . .
F27 F 0.7030(5) 0.2980(3) -0.0744(3) 0.0784(15) Uani 1 1 d . . . . .
F28 F 1.0836(5) 0.1762(4) 0.0472(3) 0.0912(17) Uani 1 1 d . U . . .
F29 F 1.0893(7) 0.2618(5) 0.1220(5) 0.123(2) Uani 1 1 d . U . . .
F30 F 1.0488(5) 0.1523(4) 0.1443(3) 0.0952(19) Uani 1 1 d . U . . .
F31 F 0.6953(5) 0.1206(2) 0.3375(2) 0.0656(13) Uani 1 1 d . . . . .
F32 F 0.7662(4) 0.2311(2) 0.3664(2) 0.0599(12) Uani 1 1 d . . . . .
F33 F 0.5942(4) 0.1961(3) 0.3869(2) 0.0667(13) Uani 1 1 d . . . . .
F34 F 0.2971(4) 0.2218(4) 0.2328(2) 0.0793(17) Uani 1 1 d . . . . .
F35 F 0.3206(4) 0.2172(3) 0.1303(2) 0.0627(12) Uani 1 1 d . . . . .
F36 F 0.3487(5) 0.3195(3) 0.1850(3) 0.0843(17) Uani 1 1 d . . . . .
O1 O 0.8548(3) 0.7015(2) 0.41288(17) 0.0290(8) Uani 1 1 d . . . . .
O2 O 0.6886(4) 0.7552(3) 0.6092(2) 0.0428(10) Uani 1 1 d . . . . .
O3 O 0.8133(3) 0.6339(2) 0.20033(18) 0.0314(8) Uani 1 1 d . . . . .
O4 O 0.6409(4) 0.5012(3) 0.0151(2) 0.0478(12) Uani 1 1 d . . . . .
O5 O 0.4651(3) 1.0225(2) 0.40962(19) 0.0314(8) Uani 1 1 d . . . . .
O6 O 0.3700(4) 0.9249(2) 0.49893(19) 0.0316(9) Uani 1 1 d . . . . .
O7 O 0.6413(3) 0.7439(2) 0.28969(19) 0.0313(8) Uani 1 1 d . . . . .
O8 O 0.6228(3) 0.6456(2) 0.38919(17) 0.0288(8) Uani 1 1 d . . . . .
O9 O 0.9454(3) 0.6100(2) 0.31199(19) 0.0312(8) Uani 1 1 d . . . . .
O10 O 0.8919(3) 0.7548(2) 0.28978(19) 0.0332(9) Uani 1 1 d . . . . .
O11 O 0.5990(4) 0.5909(2) 0.24789(19) 0.0346(9) Uani 1 1 d . . . . .
O12 O 0.7413(3) 0.5293(2) 0.33698(19) 0.0329(9) Uani 1 1 d . . . . .
O13 O 0.6828(4) 0.2373(3) 0.0492(2) 0.0409(10) Uani 1 1 d . . . . .
O14 O 0.8577(4) 0.2162(3) 0.1393(2) 0.0461(11) Uani 1 1 d . . . . .
O15 O 0.7159(4) 0.2181(3) 0.2362(2) 0.0413(11) Uani 1 1 d . . . . .
O16 O 0.5423(3) 0.2480(2) 0.1491(2) 0.0366(9) Uani 1 1 d . . . . .
N1 N 0.8249(4) 0.6984(2) 0.4738(2) 0.0270(10) Uani 1 1 d . . . . .
N2 N 0.7479(4) 0.7239(3) 0.5675(2) 0.0333(11) Uani 1 1 d . . . . .
N3 N 0.6166(4) 0.9037(3) 0.4663(2) 0.0310(10) Uani 1 1 d . . . . .
N4 N 0.6895(4) 0.8968(3) 0.4172(2) 0.0296(10) Uani 1 1 d . . . . .
N5 N 0.7582(4) 0.6186(3) 0.1426(2) 0.0281(10) Uani 1 1 d . . . . .
N6 N 0.6762(5) 0.5560(3) 0.0559(2) 0.0350(11) Uani 1 1 d . . . . .
N7 N 0.8279(4) 0.4031(3) 0.2002(2) 0.0337(11) Uani 1 1 d . . . . .
N8 N 0.7532(4) 0.3629(3) 0.1558(2) 0.0353(11) Uani 1 1 d . . . . .
C1 C 0.7596(5) 0.7434(3) 0.5039(3) 0.0251(11) Uani 1 1 d . . . . .
C2 C 0.8799(5) 0.6517(3) 0.5200(3) 0.0320(12) Uani 1 1 d . . . . .
C3 C 0.7990(6) 0.6547(3) 0.5786(3) 0.0365(13) Uani 1 1 d . . . . .
C4 C 0.8869(7) 0.5752(3) 0.4869(3) 0.0443(16) Uani 1 1 d . . . . .
H4A H 0.8134 0.5550 0.4693 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.9138 0.5440 0.5188 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.9379 0.5782 0.4518 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.9976(6) 0.6906(4) 0.5361(4) 0.0512(18) Uani 1 1 d . . . . .
H5A H 1.0349 0.6980 0.4960 0.077 Uiso 1 1 calc GR . . . .
H5B H 1.0401 0.6611 0.5630 0.077 Uiso 1 1 calc GR . . . .
H5C H 0.9921 0.7374 0.5597 0.077 Uiso 1 1 calc GR . . . .
C6 C 0.7035(7) 0.5915(4) 0.5731(4) 0.0515(18) Uani 1 1 d . . . . .
H6A H 0.6484 0.6018 0.6045 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.7339 0.5465 0.5820 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.6686 0.5868 0.5293 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.8577(8) 0.6619(5) 0.6472(4) 0.055(2) Uani 1 1 d . . . . .
H7A H 0.9168 0.7017 0.6500 0.082 Uiso 1 1 calc GR . . . .
H7B H 0.8892 0.6170 0.6552 0.082 Uiso 1 1 calc GR . . . .
H7C H 0.8039 0.6716 0.6796 0.082 Uiso 1 1 calc GR . . . .
C8 C 0.7128(5) 0.8049(3) 0.4776(3) 0.0265(11) Uani 1 1 d . . . . .
C9 C 0.6322(5) 0.8480(3) 0.5025(3) 0.0297(11) Uani 1 1 d . . . . .
H9 H 0.5938 0.8388 0.5403 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7488(5) 0.8391(3) 0.4213(3) 0.0278(11) Uani 1 1 d . . . . .
H10 H 0.8028 0.8246 0.3929 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6995(6) 0.9522(3) 0.3687(3) 0.0379(14) Uani 1 1 d . . . . .
H11A H 0.6271 0.9549 0.3469 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.7519 0.9387 0.3366 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.7261 0.9992 0.3907 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.7284(5) 0.5510(3) 0.1155(3) 0.0294(12) Uani 1 1 d . . . . .
C13 C 0.7447(6) 0.6760(3) 0.0959(3) 0.0362(13) Uani 1 1 d . . . . .
C14 C 0.6568(6) 0.6336(3) 0.0448(3) 0.0400(14) Uani 1 1 d . . . . .
C15 C 0.8601(7) 0.6930(5) 0.0685(4) 0.0550(18) Uani 1 1 d . . . . .
H15A H 0.9148 0.7079 0.1042 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.8573 0.7320 0.0397 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.8810 0.6499 0.0444 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.7063(8) 0.7447(4) 0.1314(4) 0.0539(19) Uani 1 1 d . . . . .
H16A H 0.6405 0.7313 0.1551 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.6887 0.7786 0.0997 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.7657 0.7674 0.1619 0.081 Uiso 1 1 calc GR . . . .
C17 C 0.6707(9) 0.6490(5) -0.0261(4) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.7450 0.6395 -0.0383 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.6603 0.6995 -0.0315 0.097 Uiso 1 1 calc GR . . . .
H17C H 0.6156 0.6177 -0.0538 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.5344(6) 0.6418(4) 0.0621(5) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.4845 0.6058 0.0356 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.5162 0.6902 0.0537 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.5262 0.6344 0.1080 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.7507(5) 0.4838(3) 0.1428(3) 0.0284(11) Uani 1 1 d . . . . .
C20 C 0.8293(5) 0.4755(3) 0.1934(3) 0.0308(12) Uani 1 1 d . . . . .
H20 H 0.8745 0.5131 0.2180 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7070(5) 0.4110(3) 0.1215(3) 0.0370(14) Uani 1 1 d . . . . .
H21 H 0.6523 0.3988 0.0874 0.044 Uiso 1 1 calc R . . . .
C22 C 0.9043(6) 0.3678(4) 0.2429(4) 0.0466(17) Uani 1 1 d . . . . .
H22A H 0.8658 0.3235 0.2567 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.9286 0.4006 0.2809 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.9687 0.3562 0.2191 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.3704(6) 1.0249(4) 0.3073(3) 0.0432(16) Uani 1 1 d . . . . .
C24 C 0.3790(5) 0.9938(3) 0.3755(3) 0.0317(12) Uani 1 1 d . . . . .
C25 C 0.2959(6) 0.9421(3) 0.3909(3) 0.0386(14) Uani 1 1 d . . . . .
H25 H 0.2351 0.9281 0.3609 0.046 Uiso 1 1 calc R . . . .
C26 C 0.3008(5) 0.9102(3) 0.4508(3) 0.0334(13) Uani 1 1 d . . . . .
C27 C 0.2098(6) 0.8464(3) 0.4622(3) 0.0415(15) Uani 1 1 d . . . . .
C28 C 0.4784(5) 0.8003(4) 0.2615(3) 0.0397(14) Uani 1 1 d . . . . .
C29 C 0.5425(5) 0.7504(3) 0.3036(3) 0.0323(12) Uani 1 1 d . . . . .
C30 C 0.4800(5) 0.7167(4) 0.3521(3) 0.0350(13) Uani 1 1 d . . . . .
H30 H 0.4060 0.7270 0.3572 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5258(5) 0.6686(3) 0.3924(3) 0.0313(12) Uani 1 1 d . . . . .
C32 C 0.4582(5) 0.6385(3) 0.4471(3) 0.0320(12) Uani 1 1 d . . . . .
C33 C 1.1331(5) 0.5884(4) 0.3170(3) 0.0440(15) Uani 1 1 d . . . . .
C34 C 1.0417(5) 0.6407(3) 0.3040(3) 0.0316(12) Uani 1 1 d . . . . .
C35 C 1.0734(5) 0.7107(4) 0.2854(3) 0.0394(14) Uani 1 1 d . . . . .
H35 H 1.1484 0.7241 0.2772 0.047 Uiso 1 1 calc R . . . .
C36 C 0.9950(6) 0.7607(3) 0.2789(3) 0.0377(14) Uani 1 1 d . . . . .
C37 C 1.0355(6) 0.8353(4) 0.2531(3) 0.0460(16) Uani 1 1 d . . . . .
C38 C 0.4308(5) 0.5208(4) 0.2087(4) 0.0479(17) Uani 1 1 d . . . . .
C39 C 0.5382(5) 0.5320(3) 0.2538(3) 0.0341(13) Uani 1 1 d . . . . .
C40 C 0.5597(6) 0.4773(4) 0.2945(3) 0.0401(15) Uani 1 1 d . . . . .
H40 H 0.5057 0.4374 0.2962 0.048 Uiso 1 1 calc R . . . .
C41 C 0.6591(5) 0.4803(3) 0.3326(3) 0.0337(13) Uani 1 1 d . . . . .
C42 C 0.6757(7) 0.4176(4) 0.3773(3) 0.0455(16) Uani 1 1 d . . . . .
C43 C 0.7168(8) 0.2294(6) -0.0629(4) 0.064(2) Uani 1 1 d . . . . .
C44 C 0.7561(6) 0.2238(4) 0.0095(4) 0.0472(16) Uani 1 1 d . . . . .
C45 C 0.8672(7) 0.2107(6) 0.0237(4) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.9147 0.2035 -0.0106 0.075 Uiso 1 1 calc R . . . .
C46 C 0.9082(6) 0.2083(4) 0.0884(4) 0.0504(18) Uani 1 1 d . . . . .
C47 C 1.0320(7) 0.1987(5) 0.1020(5) 0.063(2) Uani 1 1 d . . . . .
C48 C 0.6723(6) 0.1899(4) 0.3426(4) 0.0447(16) Uani 1 1 d . . . . .
C49 C 0.6348(6) 0.2134(3) 0.2745(3) 0.0366(14) Uani 1 1 d . . . . .
C50 C 0.5238(6) 0.2223(3) 0.2622(3) 0.0373(13) Uani 1 1 d . . . . .
H50 H 0.4731 0.2174 0.2954 0.045 Uiso 1 1 calc R . . . .
C51 C 0.4865(5) 0.2390(3) 0.1992(3) 0.0349(13) Uani 1 1 d . . . . .
C52 C 0.3619(6) 0.2491(4) 0.1878(3) 0.0421(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.382(3) . ?
Gd1 O3 2.354(4) . ?
Gd1 O7 2.373(4) . ?
Gd1 O8 2.370(4) . ?
Gd1 O9 2.381(4) . ?
Gd1 O10 2.379(4) . ?
Gd1 O11 2.419(4) . ?
Gd1 O12 2.352(4) . ?
Cu1 O5 1.950(4) 2_676 ?
Cu1 O5 1.950(4) . ?
Cu1 O6 1.967(4) 2_676 ?
Cu1 O6 1.967(4) . ?
Cu1 N3 2.432(5) . ?
Cu1 N3 2.432(5) 2_676 ?
Cu2 O13 1.945(4) . ?
Cu2 O14 1.949(5) . ?
Cu2 O15 1.935(5) . ?
Cu2 O16 1.938(4) . ?
Cu2 N8 2.262(5) . ?
F1 C23 1.336(9) . ?
F2 C23 1.321(8) . ?
F3 C23 1.319(7) . ?
F4 C27 1.308(8) . ?
F5 C27 1.324(8) . ?
F6 C27 1.332(8) . ?
F7 C28 1.266(9) . ?
F8 C28 1.287(9) . ?
F9 C28 1.328(9) . ?
F10 C32 1.331(7) . ?
F11 C32 1.338(7) . ?
F12 C32 1.332(7) . ?
F13 C33 1.335(9) . ?
F14 C33 1.334(8) . ?
F15 C33 1.336(8) . ?
F16 C37 1.328(9) . ?
F17 C37 1.319(9) . ?
F18 C37 1.320(8) . ?
F19 C38 1.320(9) . ?
F20 C38 1.349(9) . ?
F21 C38 1.336(8) . ?
F22 C42 1.315(8) . ?
F23 C42 1.321(10) . ?
F24 C42 1.296(9) . ?
F25 C43 1.334(11) . ?
F26 C43 1.316(10) . ?
F27 C43 1.320(11) . ?
F28 C47 1.355(11) . ?
F29 C47 1.313(12) . ?
F30 C47 1.277(10) . ?
F31 C48 1.324(8) . ?
F32 C48 1.338(8) . ?
F33 C48 1.332(9) . ?
F34 C52 1.320(8) . ?
F35 C52 1.321(8) . ?
F36 C52 1.321(9) . ?
O1 N1 1.308(6) . ?
O2 N2 1.270(7) . ?
O3 N5 1.318(6) . ?
O4 N6 1.279(6) . ?
O5 C24 1.260(7) . ?
O6 C26 1.248(7) . ?
O7 C29 1.240(7) . ?
O8 C31 1.273(7) . ?
O9 C34 1.251(7) . ?
O10 C36 1.255(8) . ?
O11 C39 1.256(7) . ?
O12 C41 1.258(7) . ?
O13 C44 1.248(9) . ?
O14 C46 1.228(10) . ?
O15 C49 1.269(8) . ?
O16 C51 1.255(8) . ?
N1 C1 1.327(7) . ?
N1 C2 1.490(7) . ?
N2 C1 1.378(7) . ?
N2 C3 1.490(7) . ?
N3 N4 1.362(7) . ?
N3 C9 1.325(7) . ?
N4 C10 1.335(7) . ?
N4 C11 1.468(7) . ?
N5 C12 1.325(7) . ?
N5 C13 1.483(7) . ?
N6 C12 1.353(7) . ?
N6 C14 1.496(8) . ?
N7 N8 1.362(7) . ?
N7 C20 1.343(8) . ?
N7 C22 1.459(7) . ?
N8 C21 1.312(8) . ?
C1 C8 1.433(8) . ?
C2 C3 1.569(9) . ?
C2 C4 1.523(8) . ?
C2 C5 1.520(9) . ?
C3 C6 1.536(10) . ?
C3 C7 1.524(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.395(8) . ?
C8 C10 1.411(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.432(8) . ?
C13 C14 1.551(8) . ?
C13 C15 1.521(11) . ?
C13 C16 1.526(9) . ?
C14 C17 1.504(10) . ?
C14 C18 1.537(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.387(8) . ?
C19 C21 1.414(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.543(8) . ?
C24 C25 1.365(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(9) . ?
C26 C27 1.552(8) . ?
C28 C29 1.533(8) . ?
C29 C30 1.407(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(9) . ?
C31 C32 1.509(9) . ?
C33 C34 1.548(9) . ?
C34 C35 1.387(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(10) . ?
C36 C37 1.541(9) . ?
C38 C39 1.530(9) . ?
C39 C40 1.381(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(9) . ?
C41 C42 1.539(9) . ?
C43 C44 1.540(10) . ?
C44 C45 1.391(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(12) . ?
C46 C47 1.520(11) . ?
C48 C49 1.542(9) . ?
C49 C50 1.365(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.402(8) . ?
C51 C52 1.525(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O11 150.32(14) . . ?
O3 Gd1 O1 136.73(13) . . ?
O3 Gd1 O7 95.28(14) . . ?
O3 Gd1 O8 149.21(13) . . ?
O3 Gd1 O9 72.27(14) . . ?
O3 Gd1 O10 73.07(13) . . ?
O3 Gd1 O11 72.85(14) . . ?
O7 Gd1 O1 101.08(13) . . ?
O7 Gd1 O9 150.90(14) . . ?
O7 Gd1 O10 77.57(14) . . ?
O7 Gd1 O11 73.27(14) . . ?
O8 Gd1 O1 74.03(13) . . ?
O8 Gd1 O7 72.68(13) . . ?
O8 Gd1 O9 130.35(13) . . ?
O8 Gd1 O10 128.65(13) . . ?
O8 Gd1 O11 76.52(13) . . ?
O9 Gd1 O1 74.18(13) . . ?
O9 Gd1 O11 124.58(14) . . ?
O10 Gd1 O1 71.85(13) . . ?
O10 Gd1 O9 73.67(14) . . ?
O10 Gd1 O11 132.18(14) . . ?
O12 Gd1 O1 96.23(13) . . ?
O12 Gd1 O3 99.07(14) . . ?
O12 Gd1 O7 136.12(14) . . ?
O12 Gd1 O8 73.95(14) . . ?
O12 Gd1 O9 72.75(14) . . ?
O12 Gd1 O10 146.30(14) . . ?
O12 Gd1 O11 71.89(14) . . ?
O5 Cu1 O5 180.0 2_676 . ?
O5 Cu1 O6 87.15(16) 2_676 . ?
O5 Cu1 O6 92.85(16) 2_676 2_676 ?
O5 Cu1 O6 92.85(16) . . ?
O5 Cu1 O6 87.15(16) . 2_676 ?
O5 Cu1 N3 86.48(16) . 2_676 ?
O5 Cu1 N3 93.52(16) . . ?
O5 Cu1 N3 86.48(16) 2_676 . ?
O5 Cu1 N3 93.52(16) 2_676 2_676 ?
O6 Cu1 O6 180.0 2_676 . ?
O6 Cu1 N3 91.02(17) . 2_676 ?
O6 Cu1 N3 88.98(17) 2_676 2_676 ?
O6 Cu1 N3 88.98(17) . . ?
O6 Cu1 N3 91.02(17) 2_676 . ?
N3 Cu1 N3 180.0 2_676 . ?
O13 Cu2 O14 91.5(2) . . ?
O13 Cu2 N8 93.43(19) . . ?
O14 Cu2 N8 93.6(2) . . ?
O15 Cu2 O13 166.5(2) . . ?
O15 Cu2 O14 86.3(2) . . ?
O15 Cu2 O16 91.96(19) . . ?
O15 Cu2 N8 100.04(19) . . ?
O16 Cu2 O13 88.18(18) . . ?
O16 Cu2 O14 171.2(2) . . ?
O16 Cu2 N8 95.16(19) . . ?
N1 O1 Gd1 131.8(3) . . ?
N5 O3 Gd1 135.6(3) . . ?
C24 O5 Cu1 123.5(4) . . ?
C26 O6 Cu1 123.4(4) . . ?
C29 O7 Gd1 132.1(4) . . ?
C31 O8 Gd1 133.7(4) . . ?
C34 O9 Gd1 132.9(4) . . ?
C36 O10 Gd1 132.5(4) . . ?
C39 O11 Gd1 133.0(4) . . ?
C41 O12 Gd1 133.5(4) . . ?
C44 O13 Cu2 125.4(4) . . ?
C46 O14 Cu2 125.8(5) . . ?
C49 O15 Cu2 124.9(4) . . ?
C51 O16 Cu2 125.2(4) . . ?
O1 N1 C1 125.0(5) . . ?
O1 N1 C2 121.3(4) . . ?
C1 N1 C2 112.8(4) . . ?
O2 N2 C1 124.5(5) . . ?
O2 N2 C3 123.3(5) . . ?
C1 N2 C3 111.6(5) . . ?
N4 N3 Cu1 132.6(3) . . ?
C9 N3 Cu1 122.5(4) . . ?
C9 N3 N4 104.2(5) . . ?
N3 N4 C11 119.6(5) . . ?
C10 N4 N3 113.3(5) . . ?
C10 N4 C11 127.1(5) . . ?
O3 N5 C12 124.3(5) . . ?
O3 N5 C13 121.6(4) . . ?
C12 N5 C13 113.0(4) . . ?
O4 N6 C12 124.8(5) . . ?
O4 N6 C14 123.4(5) . . ?
C12 N6 C14 111.7(5) . . ?
N8 N7 C22 121.3(5) . . ?
C20 N7 N8 111.6(5) . . ?
C20 N7 C22 126.6(5) . . ?
N7 N8 Cu2 129.5(4) . . ?
C21 N8 Cu2 124.8(4) . . ?
C21 N8 N7 105.5(5) . . ?
N1 C1 N2 108.4(5) . . ?
N1 C1 C8 127.2(5) . . ?
N2 C1 C8 124.3(5) . . ?
N1 C2 C3 100.7(4) . . ?
N1 C2 C4 110.4(5) . . ?
N1 C2 C5 105.3(5) . . ?
C4 C2 C3 114.7(5) . . ?
C5 C2 C3 114.5(5) . . ?
C5 C2 C4 110.4(6) . . ?
N2 C3 C2 100.5(5) . . ?
N2 C3 C6 107.8(5) . . ?
N2 C3 C7 108.9(5) . . ?
C6 C3 C2 113.4(5) . . ?
C7 C3 C2 115.0(6) . . ?
C7 C3 C6 110.4(6) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C1 130.1(5) . . ?
C9 C8 C10 104.4(5) . . ?
C10 C8 C1 125.3(5) . . ?
N3 C9 C8 112.3(5) . . ?
N3 C9 H9 123.8 . . ?
C8 C9 H9 123.8 . . ?
N4 C10 C8 105.8(5) . . ?
N4 C10 H10 127.1 . . ?
C8 C10 H10 127.1 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 108.2(5) . . ?
N5 C12 C19 126.6(5) . . ?
N6 C12 C19 125.1(5) . . ?
N5 C13 C14 100.3(5) . . ?
N5 C13 C15 105.9(5) . . ?
N5 C13 C16 110.7(5) . . ?
C15 C13 C14 113.4(6) . . ?
C15 C13 C16 110.6(6) . . ?
C16 C13 C14 115.1(6) . . ?
N6 C14 C13 100.5(5) . . ?
N6 C14 C17 111.2(6) . . ?
N6 C14 C18 106.0(6) . . ?
C17 C14 C13 116.2(6) . . ?
C17 C14 C18 109.2(6) . . ?
C18 C14 C13 113.0(6) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C12 126.8(5) . . ?
C20 C19 C21 104.1(5) . . ?
C21 C19 C12 128.9(5) . . ?
N7 C20 C19 107.2(5) . . ?
N7 C20 H20 126.4 . . ?
C19 C20 H20 126.4 . . ?
N8 C21 C19 111.6(5) . . ?
N8 C21 H21 124.2 . . ?
C19 C21 H21 124.2 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C23 C24 110.6(5) . . ?
F2 C23 F1 106.4(6) . . ?
F2 C23 C24 110.4(5) . . ?
F3 C23 F1 108.3(6) . . ?
F3 C23 F2 107.4(6) . . ?
F3 C23 C24 113.5(5) . . ?
O5 C24 C23 112.0(5) . . ?
O5 C24 C25 129.8(5) . . ?
C25 C24 C23 118.2(5) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
O6 C26 C25 129.3(6) . . ?
O6 C26 C27 112.5(5) . . ?
C25 C26 C27 118.2(5) . . ?
F4 C27 F5 108.2(6) . . ?
F4 C27 F6 106.7(6) . . ?
F4 C27 C26 112.2(5) . . ?
F5 C27 F6 107.3(6) . . ?
F5 C27 C26 109.4(6) . . ?
F6 C27 C26 112.8(5) . . ?
F7 C28 F8 109.9(7) . . ?
F7 C28 F9 106.9(7) . . ?
F7 C28 C29 114.7(6) . . ?
F8 C28 F9 102.7(6) . . ?
F8 C28 C29 110.1(6) . . ?
F9 C28 C29 112.0(5) . . ?
O7 C29 C28 116.1(5) . . ?
O7 C29 C30 128.6(6) . . ?
C30 C29 C28 115.3(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(6) . . ?
C31 C30 H30 119.2 . . ?
O8 C31 C30 126.8(6) . . ?
O8 C31 C32 113.7(5) . . ?
C30 C31 C32 119.5(5) . . ?
F10 C32 F11 106.4(5) . . ?
F10 C32 F12 106.3(5) . . ?
F10 C32 C31 110.5(5) . . ?
F11 C32 C31 111.9(5) . . ?
F12 C32 F11 107.4(5) . . ?
F12 C32 C31 113.8(5) . . ?
F13 C33 F15 106.9(5) . . ?
F13 C33 C34 110.0(5) . . ?
F14 C33 F13 107.3(6) . . ?
F14 C33 F15 106.9(6) . . ?
F14 C33 C34 112.0(5) . . ?
F15 C33 C34 113.4(6) . . ?
O9 C34 C33 110.9(5) . . ?
O9 C34 C35 129.6(6) . . ?
C35 C34 C33 119.5(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
O10 C36 C35 129.7(6) . . ?
O10 C36 C37 112.8(6) . . ?
C35 C36 C37 117.5(6) . . ?
F16 C37 C36 113.6(6) . . ?
F17 C37 F16 106.5(5) . . ?
F17 C37 F18 108.7(7) . . ?
F17 C37 C36 111.0(6) . . ?
F18 C37 F16 106.5(6) . . ?
F18 C37 C36 110.3(5) . . ?
F19 C38 F20 108.3(6) . . ?
F19 C38 F21 107.2(7) . . ?
F19 C38 C39 112.3(5) . . ?
F20 C38 C39 111.8(6) . . ?
F21 C38 F20 107.3(6) . . ?
F21 C38 C39 109.6(5) . . ?
O11 C39 C38 114.4(6) . . ?
O11 C39 C40 127.3(6) . . ?
C40 C39 C38 118.3(6) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(6) . . ?
C41 C40 H40 119.1 . . ?
O12 C41 C40 128.4(6) . . ?
O12 C41 C42 113.0(6) . . ?
C40 C41 C42 118.6(6) . . ?
F22 C42 F23 109.8(7) . . ?
F22 C42 C41 113.9(6) . . ?
F23 C42 C41 110.9(6) . . ?
F24 C42 F22 106.6(6) . . ?
F24 C42 F23 105.2(7) . . ?
F24 C42 C41 110.1(6) . . ?
F25 C43 C44 109.6(7) . . ?
F26 C43 F25 108.3(8) . . ?
F26 C43 F27 109.0(8) . . ?
F26 C43 C44 112.4(7) . . ?
F27 C43 F25 106.2(7) . . ?
F27 C43 C44 111.2(7) . . ?
O13 C44 C43 113.2(6) . . ?
O13 C44 C45 127.8(7) . . ?
C45 C44 C43 118.8(7) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(7) . . ?
C46 C45 H45 119.5 . . ?
O14 C46 C45 128.2(7) . . ?
O14 C46 C47 112.4(7) . . ?
C45 C46 C47 119.2(8) . . ?
F28 C47 C46 113.1(8) . . ?
F29 C47 F28 103.8(8) . . ?
F29 C47 C46 110.7(7) . . ?
F30 C47 F28 106.2(7) . . ?
F30 C47 F29 108.7(9) . . ?
F30 C47 C46 113.7(8) . . ?
F31 C48 F32 107.4(6) . . ?
F31 C48 F33 107.9(6) . . ?
F31 C48 C49 110.2(6) . . ?
F32 C48 C49 110.4(5) . . ?
F33 C48 F32 107.8(6) . . ?
F33 C48 C49 112.9(6) . . ?
O15 C49 C48 111.8(6) . . ?
O15 C49 C50 129.5(6) . . ?
C50 C49 C48 118.6(6) . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(6) . . ?
C51 C50 H50 120.2 . . ?
O16 C51 C50 128.9(6) . . ?
O16 C51 C52 113.3(5) . . ?
C50 C51 C52 117.9(6) . . ?
F34 C52 F35 106.3(6) . . ?
F34 C52 F36 109.1(6) . . ?
F34 C52 C51 113.9(5) . . ?
F35 C52 F36 105.2(6) . . ?
F35 C52 C51 111.6(5) . . ?
F36 C52 C51 110.3(6) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 2.429
1 -4 1 10.208
1 -3 1 8.058
0 0 1 2.180
1 -6 2 15.204
2 -6 2 16.281
1 -3 2 8.816

_platon_squeeze_details          
;
TITL exp_639          P -1         R = 0.10
CELL   11.9296   18.3338   20.3498     94.23     92.60     95.68
SPGR P-1
# Solvent Accessible Volume =      1142
# Electrons Found in S.A.V. =       227
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.123 0.492 0.111 !       3.70 eA-3
C102 0.097 0.555 0.126 !       3.67 eA-3
C103 0.010 0.485-0.003 !       3.20 eA-3
C104 0.014 0.029 0.426 !       3.11 eA-3
C105 0.034 0.032 0.477 !       3.05 eA-3
C106 0.079 0.093 0.391 !       2.91 eA-3
C107 0.033 0.459 0.063 !       2.87 eA-3
C108 0.451 0.019 0.113 !       2.62 eA-3
C109 0.547 1.001 0.108 !       2.59 eA-3
C110 0.082 0.555 0.049 !       2.50 eA-3
C111 0.654 0.038 0.134 !       2.22 eA-3
C112 0.342 0.988 0.086 !       2.13 eA-3
C113 0.265 0.034 0.072 !       1.74 eA-3
Q114 0.362 0.790 0.281 !       1.64 eA-3
C115 0.766 1.008 0.140 !       1.61 eA-3
Q116 0.735 0.582 0.297 !       1.50 eA-3
Q117 0.784 0.717 0.318 !       1.26 eA-3
Q118 0.735 0.368 0.338 !       1.25 eA-3
Q119 0.794 0.603 0.366 !       1.24 eA-3
Q120 0.825 0.673 0.302 !       1.24 eA-3
Q121 0.514 0.872 0.276 !       1.23 eA-3
Q122 0.186 0.760 0.101 !       1.20 eA-3
Q123 0.737 0.630 0.255 !       1.13 eA-3
Q124 0.103 0.222 0.061 !       1.08 eA-3
Q125 0.725 0.691 0.264 !       1.08 eA-3
Q126 0.707 0.615 0.332 !       1.06 eA-3
Q127 0.826 0.595 0.299 !       1.06 eA-3
Q128 0.456 0.854 0.318 !       1.05 eA-3
Q129 0.746 0.670 0.235 !       1.02 eA-3
C130 0.128 0.987 0.056 !       1.01 eA-3
Q131 0.782 0.694 0.354 !       1.01 eA-3
Q132 0.069 0.194 0.160 !       1.00 eA-3
Q133 0.031 0.120 0.119 !       0.99 eA-3
Q134 0.709 0.696 0.331 !       0.98 eA-3
Q135 0.818 0.622 0.276 !       0.97 eA-3
Q136 0.792 0.665 0.375 !       0.95 eA-3
Q137 0.499 0.796 0.203 !       0.92 eA-3
Q138 0.724 0.426 0.425 !       0.88 eA-3
Q139 0.078 0.255 0.153 !       0.85 eA-3
Q140 0.099 0.265 0.089 !       0.83 eA-3
Q141 0.730 0.513 0.252 !       0.81 eA-3
Q142 0.648 0.643 0.207 !       0.79 eA-3
C143 0.124 0.028 0.479 !       0.78 eA-3
Q144 0.669 0.610 0.403 !       0.78 eA-3
Q145 0.575 0.661 0.308 !       0.76 eA-3
Q146 0.578 0.026 0.502 !       0.75 eA-3
Q147 0.801 0.491 0.325 !       0.75 eA-3
Q148 0.886 0.638 0.413 !       0.75 eA-3
Q149 0.484 0.975 0.439 !       0.74 eA-3
Q150 0.620 0.448 0.436 !       0.74 eA-3
Q151 0.167 0.126 0.360 !       0.73 eA-3
Q152 0.266 0.840 0.104 !       0.71 eA-3
Q153 0.731 0.316 0.161 !       0.71 eA-3
Q154 0.685 0.590 0.160 !       0.71 eA-3
Q155 0.481 0.045 0.450 !       0.70 eA-3
Q156 0.891 0.246 0.141 !       0.70 eA-3
Q157 0.977 0.673 0.376 !       0.70 eA-3
Q158 0.184 0.450 0.080 !       0.69 eA-3
Q159 0.188 0.480 0.149 !       0.67 eA-3
Q160 0.980 0.620 0.330 !       0.66 eA-3
Q161 0.747 0.786 0.438 !       0.65 eA-3
Q162 0.848 0.564 0.251 !       0.64 eA-3
Q163 0.749 0.221 0.105 !       0.64 eA-3
Q164 0.960 0.653 0.313 !       0.63 eA-3
Q165 0.701 0.624 0.117 !       0.63 eA-3
Q166 0.442 0.064 0.499 !       0.62 eA-3
Q167 0.722 0.259 0.223 !       0.62 eA-3
Q168 0.176 0.815 0.418 !       0.61 eA-3
Q169 0.105 0.814 0.363 !       0.61 eA-3
Q170 0.329 0.794 0.460 !       0.61 eA-3
Q171 0.610 0.059 0.199 !       0.60 eA-3
Q172 0.641 0.873 0.424 !       0.60 eA-3
C173 0.927 0.079 0.343 !       0.60 eA-3
Q174 0.345 0.743 0.079 !       0.60 eA-3
Q175 0.753 0.097 0.195 !       0.59 eA-3
Q176 0.654 0.264 0.194 !       0.58 eA-3
Q177 0.876 0.675 0.241 !       0.58 eA-3
Q178 0.644 0.407 0.282 !       0.58 eA-3
Q179 0.347 0.567 0.201 !       0.58 eA-3
Q180 0.534 0.082 0.493 !       0.58 eA-3
Q181 0.734 0.830 0.279 !       0.58 eA-3
Q182 0.387 0.011 0.406 !       0.57 eA-3
Q183 0.702 0.208 0.219 !       0.57 eA-3
Q184 0.715 0.271 0.440 !       0.56 eA-3
Q185 0.496 1.007 0.406 !       0.55 eA-3
Q186 0.719 0.476 0.109 !       0.55 eA-3
Q187 0.860 0.210 0.090 !       0.55 eA-3
Q188 0.033 0.675 0.413 !       0.55 eA-3
Q189 0.684 0.561 0.345 !       0.55 eA-3
Q190 0.886 0.839 0.299 !       0.55 eA-3
Q191 0.689 0.193 0.092 !       0.55 eA-3
Q192 0.048 0.131 0.034 !       0.55 eA-3
Q193 0.873 0.592 0.201 !       0.55 eA-3
Q194 0.409 0.545 0.160 !       0.54 eA-3
Q195 0.969 0.506 0.395 !       0.54 eA-3
Q196 0.707 0.252 0.492 !       0.54 eA-3
Q197 0.206 0.017 0.369 !       0.54 eA-3
Q198 0.746 0.895 0.409 !       0.54 eA-3
Q199 0.715 0.432 0.365 !       0.53 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 -0.002 889 176 ' '
2 0.000 0.500 0.000 257 51 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.889
_oxdiff_exptl_absorpt_empirical_full_min 0.236
