#------------------------------------------------------------------------------
#$Date: 2022-01-29 01:51:55 +0200 (Sat, 29 Jan 2022) $
#$Revision: 272327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709383
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Vendier, Laure'
'Wernsdorfer, Wolfgang'
_publ_section_title
;
 Structural determinations and magnetic properties of a “chiral at
 metal” complex and its resulting [Cu--Ln]2 compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04249A
_journal_year                    2022
_chemical_formula_moiety         'C66 H62 Cu2 F24 Gd2 N8 O18'
_chemical_formula_sum            'C66 H62 Cu2 F24 Gd2 N8 O18'
_chemical_formula_weight         2152.80
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.1119(8)
_cell_length_b                   13.6748(3)
_cell_length_c                   17.8270(4)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     7825.8(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            98609
_diffrn_reflns_theta_full        31.807
_diffrn_reflns_theta_max         31.807
_diffrn_reflns_theta_min         1.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.0045575
_refine_ls_shift/su_mean         0.0000444
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.191 0.122 0.908E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0278
_refine_ls_wR_factor_ref         0.0278
_reflns_limit_h_max              47
_reflns_limit_h_min              -47
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                10059
_reflns_number_total             13378
_oxford_reflns_number_all        13345
_cod_data_source_file            d1dt04249a2.cif
_cod_data_source_block           JPC210613
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7709383
_refine_reflns_threshold_expression I>0.0\s(I)
_refine_ls_r_factor_ref          0.0268
_oxford_refine_ls_r_factor_all   0.0428
_oxford_refine_ls_wr_factor_all  0.0419
_oxford_reflns_threshold_expression I>2.0\s(I)
_oxford_reflns_number_gt         10508
_oxford_refine_ls_r_factor_gt    0.0285
_oxford_refine_ls_wr_factor_gt   0.0285
_iucr_refine_instruction_details_constraints
;
#
# Punched on 24/06/13 at 16:02:36
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 24/06/13 at 16:02:36
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.272552(7) 0.229787(16) 0.340176(13) 0.0146 1.0000 Uani . . . . . .
Gd1 Gd 0.364829(3) 0.243543(7) 0.427459(5) 0.0157 1.0000 Uani . . . . . .
C1 C 0.33637(7) 0.10144(14) 0.27673(11) 0.0179 1.0000 Uani . . . . . .
C2 C 0.37804(7) 0.08452(16) 0.25731(13) 0.0231 1.0000 Uani . . . . . .
C3 C 0.38844(8) 0.00852(17) 0.20995(14) 0.0274 1.0000 Uani . . . . . .
C4 C 0.35787(8) -0.05371(17) 0.18016(14) 0.0282 1.0000 Uani . . . . . .
C5 C 0.31695(8) -0.03885(16) 0.19943(13) 0.0249 1.0000 Uani . . . . . .
C6 C 0.30528(7) 0.03824(14) 0.24674(11) 0.0182 1.0000 Uani . . . . . .
C7 C 0.26101(7) 0.04845(14) 0.25873(12) 0.0192 1.0000 Uani . . . . . .
C8 C 0.19836(7) 0.12764(15) 0.29758(12) 0.0195 1.0000 Uani . . . . . .
C9 C 0.18986(7) 0.17448(15) 0.37380(12) 0.0189 1.0000 Uani . . . . . .
C10 C 0.21495(6) 0.30734(13) 0.44746(11) 0.0150 1.0000 Uani . . . . . .
C11 C 0.24471(6) 0.38867(13) 0.46494(11) 0.0156 1.0000 Uani . . . . . .
C12 C 0.23153(7) 0.45837(14) 0.51734(12) 0.0187 1.0000 Uani . . . . . .
C13 C 0.25545(7) 0.53919(15) 0.53660(13) 0.0222 1.0000 Uani . . . . . .
C14 C 0.29293(7) 0.55401(15) 0.50060(13) 0.0223 1.0000 Uani . . . . . .
C15 C 0.30687(7) 0.48659(14) 0.44909(12) 0.0194 1.0000 Uani . . . . . .
C16 C 0.28416(6) 0.40054(13) 0.43277(11) 0.0156 1.0000 Uani . . . . . .
C17 C 0.43468(8) 0.53185(18) 0.49908(17) 0.0325 1.0000 Uani . . . . . .
C18 C 0.42294(7) 0.42372(16) 0.50998(13) 0.0238 1.0000 Uani . . . . . .
C19 C 0.44497(7) 0.36997(18) 0.56349(14) 0.0276 1.0000 Uani . . . . . .
C20 C 0.43355(7) 0.27266(17) 0.57727(13) 0.0242 1.0000 Uani . . . . . .
C21 C 0.45607(8) 0.2214(2) 0.64338(16) 0.0343 1.0000 Uani . . . . . .
C22 C 0.41978(9) 0.4696(2) 0.25579(17) 0.0371 1.0000 Uani . . . . . .
C23 C 0.42198(8) 0.37839(18) 0.30633(14) 0.0271 1.0000 Uani . . . . . .
C24 C 0.46132(8) 0.34325(19) 0.32925(15) 0.0297 1.0000 Uani . . . . . .
C25 C 0.46450(7) 0.25652(18) 0.36914(12) 0.0254 1.0000 Uani . . . . . .
C26 C 0.50766(8) 0.2103(2) 0.38093(18) 0.0374 1.0000 Uani . . . . . .
C27 C 0.30598(8) 0.30797(17) 0.19224(13) 0.0280 1.0000 Uani . . . . . .
C28 C 0.28184(10) 0.19870(19) 0.09299(15) 0.0345 1.0000 Uani . . . . . .
C29 C 0.35674(9) 0.2383(2) 0.10811(16) 0.0409 1.0000 Uani . . . . . .
C30 C 0.40141(8) 0.01091(17) 0.42983(14) 0.0267 1.0000 Uani . . . . . .
C31 C 0.35406(10) -0.1200(2) 0.3990(2) 0.0449 1.0000 Uani . . . . . .
C32 C 0.43014(12) -0.1472(2) 0.3970(2) 0.0523 1.0000 Uani . . . . . .
C33 C 0.18121(8) 0.18803(19) 0.23247(14) 0.0294 1.0000 Uani . . . . . .
N1 N 0.24404(6) 0.12072(12) 0.29210(10) 0.0178 1.0000 Uani . . . . . .
N2 N 0.22047(5) 0.25257(12) 0.38803(9) 0.0159 1.0000 Uani . . . . . .
N3 N 0.31450(6) 0.25354(15) 0.13274(11) 0.0257 1.0000 Uani . . . . . .
N4 N 0.39550(7) -0.08269(15) 0.41301(12) 0.0278 1.0000 Uani . . . . . .
O1 O 0.32798(5) 0.17601(10) 0.32230(8) 0.0186 1.0000 Uani . . . . . .
O2 O 0.30269(5) 0.33412(10) 0.38922(8) 0.0174 1.0000 Uani . . . . . .
O3 O 0.18361(5) 0.29640(11) 0.48943(8) 0.0197 1.0000 Uani . . . . . .
O4 O 0.39362(5) 0.39590(12) 0.46750(10) 0.0240 1.0000 Uani . . . . . .
O5 O 0.40628(5) 0.22220(13) 0.54511(9) 0.0247 1.0000 Uani . . . . . .
O6 O 0.38726(5) 0.34291(13) 0.31979(10) 0.0266 1.0000 Uani . . . . . .
O7 O 0.43583(5) 0.20729(13) 0.39732(10) 0.0261 1.0000 Uani . . . . . .
O8 O 0.27057(6) 0.31985(13) 0.21710(10) 0.0282 1.0000 Uani . . . . . .
O9 O 0.37284(5) 0.07054(11) 0.43689(10) 0.0237 1.0000 Uani . . . . . .
F1 F 0.44747(7) 0.54833(13) 0.42951(11) 0.0486 1.0000 Uani . . . . . .
F2 F 0.40219(6) 0.58943(13) 0.51025(15) 0.0548 1.0000 Uani . . . . . .
F3 F 0.46533(6) 0.56196(13) 0.54545(12) 0.0495 1.0000 Uani . . . . . .
F4 F 0.49264(5) 0.26270(14) 0.66216(11) 0.0455 1.0000 Uani . . . . . .
F5 F 0.43249(6) 0.22272(18) 0.70395(10) 0.0531 1.0000 Uani . . . . . .
F6 F 0.46363(6) 0.12751(13) 0.62810(12) 0.0457 1.0000 Uani . . . . . .
F7 F 0.39574(8) 0.53746(15) 0.28564(15) 0.0622 1.0000 Uani . . . . . .
F8 F 0.40304(9) 0.44820(18) 0.18896(12) 0.0696 1.0000 Uani . . . . . .
F9 F 0.45614(7) 0.51105(18) 0.24519(17) 0.0719 1.0000 Uani . . . . . .
F10 F 0.53849(5) 0.26116(17) 0.35309(14) 0.0558 1.0000 Uani . . . . . .
F11 F 0.50860(7) 0.12243(18) 0.3513(2) 0.0903 1.0000 Uani . . . . . .
F12 F 0.51688(7) 0.2005(3) 0.45339(15) 0.0792 1.0000 Uani . . . . . .
H21 H 0.3991 0.1253 0.2768 0.0279 1.0000 Uiso R . . . . .
H31 H 0.4167 -0.0015 0.1978 0.0336 1.0000 Uiso R . . . . .
H41 H 0.3645 -0.1041 0.1482 0.0339 1.0000 Uiso R . . . . .
H51 H 0.2960 -0.0795 0.1809 0.0304 1.0000 Uiso R . . . . .
H71 H 0.2436 -0.0004 0.2404 0.0224 1.0000 Uiso R . . . . .
H81 H 0.1832 0.0603 0.2931 0.0210 1.0000 Uiso R . . . . .
H91 H 0.1619 0.2012 0.3717 0.0227 1.0000 Uiso R . . . . .
H92 H 0.1917 0.1253 0.4123 0.0228 1.0000 Uiso R . . . . .
H121 H 0.2066 0.4490 0.5403 0.0221 1.0000 Uiso R . . . . .
H131 H 0.2463 0.5819 0.5725 0.0271 1.0000 Uiso R . . . . .
H141 H 0.3090 0.6105 0.5107 0.0270 1.0000 Uiso R . . . . .
H151 H 0.3320 0.4966 0.4255 0.0232 1.0000 Uiso R . . . . .
H191 H 0.4668 0.3981 0.5910 0.0331 1.0000 Uiso R . . . . .
H241 H 0.4851 0.3774 0.3177 0.0358 1.0000 Uiso R . . . . .
H271 H 0.3295 0.3383 0.2157 0.0330 1.0000 Uiso R . . . . .
H281 H 0.2819 0.2163 0.0402 0.0516 1.0000 Uiso R . . . . .
H282 H 0.2546 0.2151 0.1140 0.0522 1.0000 Uiso R . . . . .
H283 H 0.2869 0.1292 0.0982 0.0518 1.0000 Uiso R . . . . .
H291 H 0.3754 0.2763 0.1406 0.0609 1.0000 Uiso R . . . . .
H292 H 0.3630 0.1691 0.1127 0.0607 1.0000 Uiso R . . . . .
H293 H 0.3589 0.2594 0.0565 0.0605 1.0000 Uiso R . . . . .
H301 H 0.4285 0.0318 0.4360 0.0325 1.0000 Uiso R . . . . .
H311 H 0.3538 -0.1880 0.4103 0.0669 1.0000 Uiso R . . . . .
H312 H 0.3463 -0.1107 0.3480 0.0676 1.0000 Uiso R . . . . .
H313 H 0.3348 -0.0871 0.4299 0.0672 1.0000 Uiso R . . . . .
H321 H 0.4560 -0.1117 0.4040 0.0781 1.0000 Uiso R . . . . .
H322 H 0.4277 -0.1700 0.3460 0.0778 1.0000 Uiso R . . . . .
H323 H 0.4301 -0.2022 0.4301 0.0780 1.0000 Uiso R . . . . .
H331 H 0.1865 0.1549 0.1843 0.0513 1.0000 Uiso R . . . . .
H332 H 0.1941 0.2539 0.2334 0.0505 1.0000 Uiso R . . . . .
H333 H 0.1504 0.1961 0.2372 0.0509 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 85.09(7) yes
N1 . Cu1 . O1 . 93.46(7) yes
N2 . Cu1 . O1 . 159.59(7) yes
N1 . Cu1 . O2 . 177.54(7) yes
N2 . Cu1 . O2 . 96.41(7) yes
O1 . Cu1 . O2 . 84.46(6) yes
N1 . Cu1 . O8 . 89.41(6) yes
N2 . Cu1 . O8 . 107.73(6) yes
O1 . Cu1 . O8 . 92.59(6) yes
O2 . Cu1 . O8 . 92.00(6) yes
O3 4_556 Gd1 . O1 . 94.96(5) yes
O3 4_556 Gd1 . O2 . 74.41(5) yes
O1 . Gd1 . O2 . 65.68(5) yes
O3 4_556 Gd1 . O4 . 106.59(6) yes
O1 . Gd1 . O4 . 139.26(6) yes
O2 . Gd1 . O4 . 87.03(5) yes
O3 4_556 Gd1 . O5 . 77.20(5) yes
O1 . Gd1 . O5 . 150.38(5) yes
O2 . Gd1 . O5 . 135.92(5) yes
O4 . Gd1 . O5 . 69.65(6) yes
O3 4_556 Gd1 . O6 . 150.08(6) yes
O1 . Gd1 . O6 . 75.55(6) yes
O2 . Gd1 . O6 . 75.84(5) yes
O4 . Gd1 . O6 . 68.51(6) yes
O5 . Gd1 . O6 . 124.19(5) yes
O3 4_556 Gd1 . O7 . 140.71(6) yes
O1 . Gd1 . O7 . 101.51(6) yes
O2 . Gd1 . O7 . 144.84(5) yes
O4 . Gd1 . O7 . 83.35(6) yes
O5 . Gd1 . O7 . 70.87(6) yes
O3 4_556 Gd1 . O9 . 77.71(6) yes
O1 . Gd1 . O9 . 73.81(5) yes
O2 . Gd1 . O9 . 127.68(5) yes
O4 . Gd1 . O9 . 143.72(6) yes
O5 . Gd1 . O9 . 76.61(6) yes
O6 . Gd1 . O7 . 69.16(6) yes
O6 . Gd1 . O9 . 124.52(6) yes
O7 . Gd1 . O9 . 73.17(6) yes
C2 . C1 . C6 . 118.16(18) yes
C2 . C1 . O1 . 118.81(18) yes
C6 . C1 . O1 . 123.03(19) yes
C1 . C2 . C3 . 121.2(2) yes
C1 . C2 . H21 . 119.4 no
C3 . C2 . H21 . 119.4 no
C2 . C3 . C4 . 120.8(2) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 118.7(2) yes
C3 . C4 . H41 . 121.4 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 121.9(2) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 117.4 no
C1 . C6 . C5 . 119.2(2) yes
C1 . C6 . C7 . 124.80(17) yes
C5 . C6 . C7 . 115.94(19) yes
C6 . C7 . N1 . 124.91(19) yes
C6 . C7 . H71 . 117.7 no
N1 . C7 . H71 . 117.4 no
C9 . C8 . C33 . 112.42(18) yes
C9 . C8 . N1 . 106.55(16) yes
C33 . C8 . N1 . 109.08(18) yes
C9 . C8 . H81 . 110.0 no
C33 . C8 . H81 . 105.1 no
N1 . C8 . H81 . 113.7 no
C8 . C9 . N2 . 108.88(16) yes
C8 . C9 . H91 . 108.0 no
N2 . C9 . H91 . 110.3 no
C8 . C9 . H92 . 109.4 no
N2 . C9 . H92 . 110.8 no
H91 . C9 . H92 . 109.4 no
C11 . C10 . N2 . 119.63(17) yes
C11 . C10 . O3 . 118.30(17) yes
N2 . C10 . O3 . 121.99(18) yes
C10 . C11 . C12 . 116.19(17) yes
C10 . C11 . C16 . 125.18(17) yes
C12 . C11 . C16 . 118.63(17) yes
C11 . C12 . C13 . 122.09(19) yes
C11 . C12 . H121 . 118.8 no
C13 . C12 . H121 . 119.1 no
C12 . C13 . C14 . 118.84(19) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 121.4 no
C13 . C14 . C15 . 120.43(19) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 119.2 no
C14 . C15 . C16 . 121.24(19) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 118.6 no
C11 . C16 . C15 . 118.44(17) yes
C11 . C16 . O2 . 124.85(17) yes
C15 . C16 . O2 . 116.68(17) yes
C18 . C17 . F1 . 111.2(2) yes
C18 . C17 . F2 . 110.8(2) yes
F1 . C17 . F2 . 107.5(3) yes
C18 . C17 . F3 . 113.4(2) yes
F1 . C17 . F3 . 106.5(2) yes
F2 . C17 . F3 . 107.1(2) yes
C17 . C18 . C19 . 118.3(2) yes
C17 . C18 . O4 . 113.5(2) yes
C19 . C18 . O4 . 128.2(2) yes
C18 . C19 . C20 . 119.5(2) yes
C18 . C19 . H191 . 120.7 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 116.5(2) yes
C19 . C20 . O5 . 129.0(2) yes
C21 . C20 . O5 . 114.4(2) yes
C20 . C21 . F4 . 113.1(2) yes
C20 . C21 . F5 . 110.4(2) yes
F4 . C21 . F5 . 107.7(2) yes
C20 . C21 . F6 . 111.5(2) yes
F4 . C21 . F6 . 107.1(2) yes
F5 . C21 . F6 . 106.7(2) yes
C23 . C22 . F7 . 110.5(2) yes
C23 . C22 . F8 . 111.0(2) yes
F7 . C22 . F8 . 106.7(3) yes
C23 . C22 . F9 . 113.9(3) yes
F7 . C22 . F9 . 106.5(3) yes
F8 . C22 . F9 . 107.9(3) yes
C22 . C23 . C24 . 118.4(2) yes
C22 . C23 . O6 . 113.6(2) yes
C24 . C23 . O6 . 127.9(2) yes
C23 . C24 . C25 . 119.8(2) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 118.6(2) yes
C24 . C25 . O7 . 128.3(2) yes
C26 . C25 . O7 . 113.2(2) yes
C25 . C26 . F10 . 114.6(2) yes
C25 . C26 . F11 . 110.6(2) yes
F10 . C26 . F11 . 107.9(3) yes
C25 . C26 . F12 . 110.8(2) yes
F10 . C26 . F12 . 105.6(3) yes
F11 . C26 . F12 . 107.0(3) yes
N3 . C27 . O8 . 124.5(2) yes
N3 . C27 . H271 . 114.8 no
O8 . C27 . H271 . 120.7 no
N3 . C28 . H281 . 108.9 no
N3 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.6 no
N3 . C28 . H283 . 110.0 no
H281 . C28 . H283 . 109.4 no
H282 . C28 . H283 . 109.6 no
N3 . C29 . H291 . 108.1 no
N3 . C29 . H292 . 107.8 no
H291 . C29 . H292 . 110.4 no
N3 . C29 . H293 . 109.6 no
H291 . C29 . H293 . 110.4 no
H292 . C29 . H293 . 110.5 no
N4 . C30 . O9 . 123.8(2) yes
N4 . C30 . H301 . 117.1 no
O9 . C30 . H301 . 119.0 no
N4 . C31 . H311 . 108.8 no
N4 . C31 . H312 . 109.9 no
H311 . C31 . H312 . 109.4 no
N4 . C31 . H313 . 110.0 no
H311 . C31 . H313 . 109.2 no
H312 . C31 . H313 . 109.4 no
N4 . C32 . H321 . 109.2 no
N4 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.4 no
N4 . C32 . H323 . 110.1 no
H321 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 109.2 no
C8 . C33 . H331 . 110.4 no
C8 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 110.4 no
C8 . C33 . H333 . 109.6 no
H331 . C33 . H333 . 108.4 no
H332 . C33 . H333 . 108.2 no
C8 . N1 . C7 . 120.99(17) yes
C8 . N1 . Cu1 . 112.38(13) yes
C7 . N1 . Cu1 . 126.63(15) yes
C9 . N2 . C10 . 116.79(16) yes
C9 . N2 . Cu1 . 113.04(12) yes
C10 . N2 . Cu1 . 125.95(14) yes
C28 . N3 . C29 . 116.5(2) yes
C28 . N3 . C27 . 121.0(2) yes
C29 . N3 . C27 . 122.3(2) yes
C32 . N4 . C31 . 117.3(2) yes
C32 . N4 . C30 . 121.6(3) yes
C31 . N4 . C30 . 120.5(2) yes
C1 . O1 . Gd1 . 132.22(13) yes
C1 . O1 . Cu1 . 125.69(13) yes
Gd1 . O1 . Cu1 . 99.34(6) yes
C16 . O2 . Gd1 . 123.68(12) yes
C16 . O2 . Cu1 . 122.65(13) yes
Gd1 . O2 . Cu1 . 98.61(6) yes
C10 . O3 . Gd1 4_556 170.05(14) yes
Gd1 . O4 . C18 . 136.65(15) yes
Gd1 . O5 . C20 . 133.11(15) yes
Gd1 . O6 . C23 . 130.03(16) yes
Gd1 . O7 . C25 . 133.40(16) yes
Cu1 . O8 . C27 . 104.12(15) yes
Gd1 . O9 . C30 . 136.55(16) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 1.9386(17) yes
Cu1 . N2 . 1.9217(16) yes
Cu1 . O1 . 1.9591(15) yes
Cu1 . O2 . 1.9222(14) yes
Cu1 . O8 . 2.5155(17) yes
Gd1 . O3 4_556 2.2423(15) yes
Gd1 . O1 . 2.3784(14) yes
Gd1 . O2 . 2.4316(15) yes
Gd1 . O4 . 2.3818(15) yes
Gd1 . O5 . 2.4731(16) yes
Gd1 . O6 . 2.4734(16) yes
Gd1 . O7 . 2.4070(16) yes
Gd1 . O9 . 2.3852(16) yes
C1 . C2 . 1.410(3) yes
C1 . C6 . 1.415(3) yes
C1 . O1 . 1.335(2) yes
C2 . C3 . 1.385(3) yes
C2 . H21 . 0.936 no
C3 . C4 . 1.394(4) yes
C3 . H31 . 0.949 no
C4 . C5 . 1.381(4) yes
C4 . H41 . 0.922 no
C5 . C6 . 1.407(3) yes
C5 . H51 . 0.928 no
C6 . C7 . 1.450(3) yes
C7 . N1 . 1.282(3) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.533(3) yes
C8 . C33 . 1.517(3) yes
C8 . N1 . 1.475(3) yes
C8 . H81 . 1.044 no
C9 . N2 . 1.469(2) yes
C9 . H91 . 0.969 no
C9 . H92 . 0.962 no
C10 . C11 . 1.494(3) yes
C10 . N2 . 1.313(2) yes
C10 . O3 . 1.278(2) yes
C11 . C12 . 1.407(3) yes
C11 . C16 . 1.413(3) yes
C12 . C13 . 1.384(3) yes
C12 . H121 . 0.918 no
C13 . C14 . 1.393(3) yes
C13 . H131 . 0.920 no
C14 . C15 . 1.384(3) yes
C14 . H141 . 0.944 no
C15 . C16 . 1.411(3) yes
C15 . H151 . 0.929 no
C16 . O2 . 1.343(2) yes
C17 . C18 . 1.539(3) yes
C17 . F1 . 1.335(3) yes
C17 . F2 . 1.326(3) yes
C17 . F3 . 1.335(3) yes
C18 . C19 . 1.385(4) yes
C18 . O4 . 1.252(3) yes
C19 . C20 . 1.404(3) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.537(4) yes
C20 . O5 . 1.244(3) yes
C21 . F4 . 1.338(3) yes
C21 . F5 . 1.334(3) yes
C21 . F6 . 1.336(4) yes
C22 . C23 . 1.539(4) yes
C22 . F7 . 1.327(4) yes
C22 . F8 . 1.327(4) yes
C22 . F9 . 1.316(3) yes
C23 . C24 . 1.403(4) yes
C23 . O6 . 1.245(3) yes
C24 . C25 . 1.385(4) yes
C24 . H241 . 0.923 no
C25 . C26 . 1.533(4) yes
C25 . O7 . 1.255(3) yes
C26 . F10 . 1.317(3) yes
C26 . F11 . 1.313(4) yes
C26 . F12 . 1.325(4) yes
C27 . N3 . 1.330(3) yes
C27 . O8 . 1.241(3) yes
C27 . H271 . 0.949 no
C28 . N3 . 1.459(3) yes
C28 . H281 . 0.971 no
C28 . H282 . 0.985 no
C28 . H283 . 0.969 no
C29 . N3 . 1.451(4) yes
C29 . H291 . 0.974 no
C29 . H292 . 0.970 no
C29 . H293 . 0.969 no
C30 . N4 . 1.327(3) yes
C30 . O9 . 1.236(3) yes
C30 . H301 . 0.919 no
C31 . N4 . 1.441(4) yes
C31 . H311 . 0.951 no
C31 . H312 . 0.945 no
C31 . H313 . 0.952 no
C32 . N4 . 1.454(3) yes
C32 . H321 . 0.967 no
C32 . H322 . 0.961 no
C32 . H323 . 0.956 no
C33 . H331 . 0.990 no
C33 . H332 . 0.992 no
C33 . H333 . 1.001 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C27 . H271 . O6 . 151.00 0.949 2.591 3.452(3) yes
