#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:02:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045402.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_7045402
loop_
_publ_author_name
'Akhtar, Muhammad Nadeem'
'Lan, Yanhua'
'AlDamen, Murad A.'
'Zheng, Yan-Zhen'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
Effect of ligand substitution on the SMM properties of three
isostructural families of double-cubane Mn4Ln2
coordination clusters.
;
_journal_issue 10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 3485
_journal_page_last 3495
_journal_paper_doi 10.1039/c7dt04304j
_journal_volume 47
_journal_year 2018
_chemical_formula_moiety
'C60 H116 Gd2 Mn4 N4 O26, 2.44(C2 H3 N), 0.56(H2 O)'
_chemical_formula_sum 'C64.88 H124.44 Gd2 Mn4 N6.44 O26.56'
_chemical_formula_weight 1954.08
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_date 2018-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha 64.935(1)
_cell_angle_beta 66.609(1)
_cell_angle_gamma 80.602(1)
_cell_formula_units_Z 1
_cell_length_a 13.1507(5)
_cell_length_b 13.7341(5)
_cell_length_c 13.8606(6)
_cell_measurement_reflns_used 10670
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 28.03
_cell_measurement_theta_min 2.34
_cell_volume 2081.25(14)
_computing_cell_refinement 'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection 'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction 'SAINT v6.45A (Bruker, 2003)'
_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 'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature 100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0177
_diffrn_reflns_av_unetI/netI 0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 17392
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.033
_diffrn_reflns_theta_min 1.637
_diffrn_source 'rotating anode'
_exptl_absorpt_coefficient_mu 2.234
_exptl_absorpt_correction_T_max 0.676
_exptl_absorpt_correction_T_min 0.504
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0380 before and 0.0218 after correction.
The Ratio of minimum to maximum transmission is 0.7456.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour orange
_exptl_crystal_colour_primary orange
_exptl_crystal_density_diffrn 1.559
_exptl_crystal_description block
_exptl_crystal_F_000 999
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.19
_refine_diff_density_max 1.647
_refine_diff_density_min -1.325
_refine_diff_density_rms 0.118
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.087
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 502
_refine_ls_number_reflns 8981
_refine_ls_number_restraints 212
_refine_ls_restrained_S_all 1.119
_refine_ls_R_factor_all 0.0436
_refine_ls_R_factor_gt 0.0396
_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/[\s^2^(Fo^2^)+(0.0365P)^2^+7.8314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0915
_refine_ls_wR_factor_ref 0.0936
_reflns_Friedel_coverage 0.000
_reflns_number_gt 8295
_reflns_number_total 8981
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file c7dt04304j2.cif
_cod_data_source_block 21-mn4gd2
_cod_depositor_comments
'Adding full bibliography for 7045382--7045403.cif.'
_cod_original_cell_volume 2081.26(14)
_cod_database_code 7045402
_shelx_shelxl_version_number 2017/1
_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.
;
_shelx_estimated_absorpt_t_max 0.676
_shelx_estimated_absorpt_t_min 0.574
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
C30B-C27 \\sim C30A-C27 \\sim C29C-C27 \\sim C29B-C27 \\sim C29A-C27 \\sim
C28C-C27 \\sim C28B-C27 ~
C28A-C27 \\sim C30C-C27
with sigma of 0.02
C28A-C29A \\sim C29A-C30A \\sim C30A-C28A
with sigma of 0.02
C28B-C29B \\sim C29B-C30B \\sim C30B-C28B
with sigma of 0.02
C28C-C29C \\sim C29C-C30C \\sim C30C-C28C
with sigma of 0.02
N1B-C1B \\sim N1A-C1A \\sim N1B-C5B \\sim N1A-C5A \\sim N1A-C3 \\sim N1B-C3
with sigma of 0.02
C2B-C1B \\sim C2A-C1A
with sigma of 0.02
N2B-C7 \\sim N2A-C7 \\sim N2A-C2A \\sim N2B-C2B \\sim N2A-C9A \\sim N2B-C9B
with sigma of 0.02
C9A-C10A \\sim C9B-C10B
with sigma of 0.02
O5B-C10B \\sim O5A-C10A
with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22A \\sim C22B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C28B \\sim C28A \\sim C30C \\sim C30B \\sim C30A \\sim C29C \\sim C29B \\sim
C29A \\sim C28C \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C10B \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
C32, C31, N31
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
C23A, C22A, C24A, C25A
with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C21, C22B, C23B, C24B, C25B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C21, C22A, C23A, C24A, C25A}
{C26, C27, C28B, C29B, C30B} sigma for 1-2: 0.02, 1-3: 0.04
{C26, C27, C28C, C29C, C30C} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27, C28A, C29A, C30A}
{N31, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
as
{N31B, C31B, C32B}
6. Others
Fixed Sof: N1A(0.55) C1A(0.45) H1AA(0.45) H1AB(0.45) C2A(0.45) H2AA(0.45)
H2AB(0.45) N2A(0.45) N1B(0.45) C1B(0.55) H1BA(0.55) H1BB(0.55) C2B(0.55)
H2BA(0.55) H2BB(0.55) N2B(0.55) H3AA(0.55) H3AB(0.55) H3BC(0.45) H3BD(0.45)
C5A(0.55) H5AA(0.55) H5AB(0.55) C6A(0.55) H6AA(0.55) H6AB(0.55) O3A(0.55)
H3A(0.55) C5B(0.45) H5BA(0.45) H5BB(0.45) C6B(0.45) H6BA(0.45) H6BB(0.45)
O3B(0.45) H3B(0.45) H7AA(0.45) H7AB(0.45) H7BC(0.55) H7BD(0.55) C9A(0.45)
H9AA(0.45) H9AB(0.45) C10A(0.45) H10A(0.45) H10B(0.45) O5B(0.55) H5B(0.55)
C9B(0.55) H9BA(0.55) H9BB(0.55) C10B(0.55) H10C(0.55) H10D(0.55) O5A(0.45)
H5A(0.45) C22A(0.72) C23A(0.72) H23A(0.72) H23B(0.72) H23C(0.72) C24A(0.72)
H24A(0.72) H24B(0.72) H24C(0.72) C25A(0.72) H25A(0.72) H25B(0.72) H25C(0.72)
C22B(0.28) C23B(0.28) H23D(0.28) H23E(0.28) H23F(0.28) C24B(0.28) H24D(0.28)
H24E(0.28) H24F(0.28) C25B(0.28) H25D(0.28) H25E(0.28) H25F(0.28) C28A(0.34)
H28A(0.34) H28B(0.34) H28C(0.34) C29A(0.34) H29A(0.34) H29B(0.34) H29C(0.34)
C30A(0.34) H30A(0.34) H30B(0.34) H30C(0.34) C28B(0.38) H28D(0.38) H28E(0.38)
H28F(0.38) C29B(0.38) H29D(0.38) H29E(0.38) H29F(0.38) C30B(0.38) H30D(0.38)
H30E(0.38) H30F(0.38) C28C(0.28) H28G(0.28) H28H(0.28) H28I(0.28) C29C(0.28)
H29G(0.28) H29H(0.28) H29I(0.28) C30C(0.28) H30G(0.28) H30H(0.28) H30I(0.28)
N31B(0.22) C31B(0.22) C32B(0.22) O31A(0.28)
7.a Secondary CH2 refined with riding coordinates:
C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3(H3AA,H3AB),
C3(H3BC,H3BD), C4(H4A,H4B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), C5B(H5BA,H5BB),
C6B(H6BA,H6BB), C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9A(H9AA,H9AB),
C10A(H10A,H10B), C9B(H9BA,H9BB), C10B(H10C,H10D)
7.b Me refined with riding coordinates:
C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
H18C), C20(H20A,H20B,H20C), C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C),
C25A(H25A,H25B,H25C), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,
H25E,H25F)
7.c Aromatic/amide H refined with riding coordinates:
O3A(H3A), O3B(H3B), O5B(H5B), O5A(H5A)
7.d Idealised Me refined as rotating group:
C19(H19A,H19B,H19C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,
H30B,H30C), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
C28C(H28G,H28H,H28I), C29C(H29G,H29H,H29I), C30C(H30G,H30H,H30I), C32(H32A,
H32B,H32C)
;
_shelx_res_file
;
TITL p424 in P-1
p424.res
created by SHELXL-2017/1 at 14:31:52 on 11-Jan-2018
CELL 0.71073 13.1507 13.7341 13.8606 64.935 66.609 80.602
ZERR 1 0.0005 0.0005 0.0006 0.001 0.001 0.001
LATT 1
SFAC C H Gd Mn N O
UNIT 64.88 124.44 2 4 6.44 26.56
EQIV $1 1-X,1-Y,1-Z
SADI C30B C27 C30A C27 C29C C27 C29B C27 C29A C27 C28C C27 C28B C27 C28A =
C27 C30C C27
SADI C28A C29A C29A C30A C30A C28A
SADI C28B C29B C29B C30B C30B C28B
SADI C28C C29C C29C C30C C30C C28C
SADI N1B C1B N1A C1A N1B C5B N1A C5A N1A C3 N1B C3
SADI C2B C1B C2A C1A
SADI N2B C7 N2A C7 N2A C2A N2B C2B N2A C9A N2B C9B
SADI C9A C10A C9B C10B
SADI O5B C10B O5A C10A
SIMU 0.003 0.006 2 C22A C22B
SIMU 0.01 0.02 2 C28B C28A C30C C30B C30A C29C C29B C29A C28C C27
SIMU 0.01 0.02 2 C10B C10A
RIGU C32 C31 N31
RIGU C23A C22A C24A C25A
L.S. 16
PLAN 20
SIZE 0.28 0.23 0.19
TEMP -173
HTAB O3A O7_$1
HTAB O3B O11_$1
HTAB O5B O9
HTAB O5A O11_$1
BOND $H
fmap 2
acta
OMIT -1 0 1
OMIT -1 1 1
REM
REM
REM
WGHT 0.036500 7.831400
FVAR 0.37116
GD1 3 0.289590 0.375858 0.684575 11.00000 0.01958 0.01882 =
0.01341 -0.00789 -0.00475 0.00171
MN1 4 0.476725 0.482759 0.414799 11.00000 0.02071 0.02009 =
0.01303 -0.00843 -0.00582 0.00249
MN2 4 0.349411 0.670394 0.487983 11.00000 0.02934 0.01899 =
0.02060 -0.00874 -0.00881 0.00680
O1 6 0.479706 0.403141 0.564862 11.00000 0.02172 0.01845 =
0.01521 -0.00873 -0.00546 0.00386
PART 1
N1A 5 0.247955 0.759544 0.612393 10.55000 0.02476
C1A 1 0.157845 0.820826 0.573572 10.45000 0.03625
AFIX 23
H1AA 2 0.189458 0.886223 0.503925 10.45000 -1.20000
H1AB 2 0.103958 0.843868 0.633800 10.45000 -1.20000
AFIX 0
C2A 1 0.098434 0.755375 0.547723 10.45000 0.04046
AFIX 23
H2AA 2 0.061251 0.693053 0.618639 10.45000 -1.20000
H2AB 2 0.041005 0.799893 0.519354 10.45000 -1.20000
AFIX 0
N2A 5 0.178762 0.716590 0.459390 10.45000 0.03912
PART 0
PART 2
N1B 5 0.214185 0.742728 0.619020 10.45000 0.02478
C1B 1 0.110025 0.763118 0.604933 10.55000 0.04418
AFIX 23
H1BA 2 0.071452 0.820414 0.631581 10.55000 -1.20000
H1BB 2 0.063699 0.697290 0.653380 10.55000 -1.20000
AFIX 0
C2B 1 0.121378 0.796280 0.484669 10.55000 0.04055
AFIX 23
H2BA 2 0.151241 0.870531 0.440191 10.55000 -1.20000
H2BB 2 0.046877 0.797230 0.482477 10.55000 -1.20000
AFIX 0
N2B 5 0.194451 0.725774 0.428141 10.55000 0.02667
PART 0
C3 1 0.207728 0.667319 0.730278 11.00000 0.03105 0.03616 =
0.03065 -0.02346 -0.00841 0.00821
PART 1
AFIX 23
H3AA 2 0.179255 0.695634 0.791032 10.55000 -1.20000
H3AB 2 0.147315 0.627090 0.737478 10.55000 -1.20000
AFIX 23
PART 0
PART 2
H3BC 2 0.141933 0.621130 0.763128 10.45000 -1.20000
H3BD 2 0.193936 0.708046 0.778509 10.45000 -1.20000
AFIX 0
PART 0
C4 1 0.305470 0.594449 0.741819 11.00000 0.02839 0.02700 =
0.01948 -0.01388 -0.00572 0.00137
AFIX 23
H4A 2 0.365344 0.635375 0.734589 11.00000 -1.20000
H4B 2 0.282802 0.534605 0.818365 11.00000 -1.20000
AFIX 0
O2 6 0.345338 0.552382 0.655647 11.00000 0.02424 0.02156 =
0.01559 -0.01221 -0.00556 0.00435
PART 1
C5A 1 0.313593 0.837644 0.608736 10.55000 0.02325
AFIX 23
H5AA 2 0.352100 0.801352 0.663348 10.55000 -1.20000
H5AB 2 0.264433 0.893188 0.631478 10.55000 -1.20000
AFIX 0
C6A 1 0.399014 0.890692 0.487150 10.55000 0.02768
AFIX 23
H6AA 2 0.362168 0.928649 0.431257 10.55000 -1.20000
H6AB 2 0.446342 0.942358 0.483343 10.55000 -1.20000
AFIX 0
O3A 6 0.461628 0.803049 0.466198 10.55000 0.02571
AFIX 43
H3A 2 0.539733 0.797724 0.445722 10.55000 -1.20000
AFIX 0
PART 0
PART 2
C5B 1 0.260128 0.844536 0.594185 10.45000 0.04596
AFIX 23
H5BA 2 0.225939 0.903358 0.544832 10.45000 -1.20000
H5BB 2 0.236581 0.853496 0.667224 10.45000 -1.20000
AFIX 0
C6B 1 0.374860 0.858350 0.541410 10.45000 0.05555
AFIX 23
H6BA 2 0.407897 0.824953 0.600996 10.45000 -1.20000
H6BB 2 0.391919 0.936242 0.504622 10.45000 -1.20000
AFIX 0
O3B 6 0.426619 0.813117 0.456262 10.45000 0.04710
AFIX 43
H3B 2 0.490680 0.844396 0.390437 10.45000 -1.20000
AFIX 0
PART 0
C7 1 0.138952 0.618512 0.469852 11.00000 0.02671 0.03828 =
0.03002 -0.01477 -0.01346 0.01061
PART 1
AFIX 23
H7AA 2 0.096377 0.638653 0.419190 10.45000 -1.20000
H7AB 2 0.086892 0.582436 0.549496 10.45000 -1.20000
AFIX 23
PART 0
PART 2
H7BC 2 0.097927 0.591396 0.553637 10.55000 -1.20000
H7BD 2 0.085464 0.628425 0.432471 10.55000 -1.20000
AFIX 0
PART 0
C8 1 0.226297 0.538108 0.441302 11.00000 0.02343 0.03368 =
0.02622 -0.01246 -0.01474 0.00891
AFIX 23
H8A 2 0.190340 0.468838 0.467237 11.00000 -1.20000
H8B 2 0.265998 0.564719 0.357336 11.00000 -1.20000
AFIX 0
O4 6 0.303378 0.522025 0.495599 11.00000 0.02315 0.02304 =
0.01794 -0.00964 -0.01058 0.00542
PART 1
C9A 1 0.202934 0.796392 0.339863 10.45000 0.04309
AFIX 23
H9AA 2 0.167825 0.769193 0.304675 10.45000 -1.20000
H9AB 2 0.163638 0.863201 0.344246 10.45000 -1.20000
AFIX 0
C10A 1 0.316453 0.827201 0.259326 10.45000 0.06914
AFIX 23
H10A 2 0.331344 0.805053 0.195670 10.45000 -1.20000
H10B 2 0.322983 0.906496 0.226524 10.45000 -1.20000
AFIX 0
PART 0
PART 2
O5B 6 0.412508 0.768711 0.285808 10.55000 0.02154
AFIX 43
H5B 2 0.476850 0.754658 0.230175 10.55000 -1.20000
AFIX 0
C9B 1 0.233717 0.786630 0.300536 10.55000 0.02873
AFIX 23
H9BA 2 0.174066 0.833659 0.278856 10.55000 -1.20000
H9BB 2 0.254572 0.735945 0.262068 10.55000 -1.20000
AFIX 0
C10B 1 0.333592 0.853911 0.264542 10.55000 0.02619
AFIX 23
H10C 2 0.357498 0.903640 0.182827 10.55000 -1.20000
H10D 2 0.319405 0.895030 0.312471 10.55000 -1.20000
AFIX 0
PART 0
PART 1
O5A 6 0.397862 0.782108 0.307929 10.45000 0.05701
AFIX 43
H5A 2 0.473728 0.800145 0.262635 10.45000 -1.20000
AFIX 0
PART 0
O6 6 0.429266 0.363782 0.397439 11.00000 0.02584 0.03797 =
0.02623 -0.02171 -0.00272 -0.00309
O7 6 0.290539 0.291071 0.565058 11.00000 0.03185 0.02609 =
0.02151 -0.01367 -0.00574 -0.00125
C11 1 0.346720 0.300377 0.465299 11.00000 0.02627 0.02203 =
0.02511 -0.01389 -0.01325 0.00832
C12 1 0.312771 0.236005 0.415189 11.00000 0.03669 0.02422 =
0.02618 -0.01511 -0.01282 0.00258
C13 1 0.412639 0.204552 0.329875 11.00000 0.05249 0.05462 =
0.04564 -0.03831 -0.01735 0.00741
AFIX 33
H13A 2 0.461381 0.158042 0.368905 11.00000 -1.50000
H13B 2 0.387400 0.165947 0.297931 11.00000 -1.50000
H13C 2 0.453332 0.269449 0.267947 11.00000 -1.50000
AFIX 0
C14 1 0.237474 0.308253 0.353859 11.00000 0.05670 0.05284 =
0.05987 -0.03573 -0.03722 0.01074
AFIX 33
H14A 2 0.173106 0.328721 0.408341 11.00000 -1.50000
H14B 2 0.278404 0.373010 0.291899 11.00000 -1.50000
H14C 2 0.212471 0.269508 0.321883 11.00000 -1.50000
AFIX 0
C15 1 0.248183 0.135010 0.511944 11.00000 0.09585 0.03526 =
0.03668 -0.01630 -0.01473 -0.01777
AFIX 33
H15A 2 0.296288 0.088243 0.551685 11.00000 -1.50000
H15B 2 0.183824 0.155731 0.566217 11.00000 -1.50000
H15C 2 0.223129 0.096467 0.479810 11.00000 -1.50000
AFIX 0
O8 6 0.477423 0.567106 0.258775 11.00000 0.02626 0.03986 =
0.01546 -0.01032 -0.00733 -0.00055
O9 6 0.635315 0.660462 0.172747 11.00000 0.02427 0.03066 =
0.01946 -0.00813 -0.00846 0.00349
C16 1 0.551134 0.630602 0.171939 11.00000 0.02818 0.03471 =
0.01493 -0.01096 -0.00859 0.00570
C17 1 0.537033 0.670784 0.055944 11.00000 0.03501 0.06737 =
0.01740 -0.01266 -0.01296 0.00276
C18 1 0.421347 0.654646 0.070599 11.00000 0.04352 0.09037 =
0.02619 -0.01398 -0.02053 0.00135
AFIX 33
H18A 2 0.369767 0.693175 0.115894 11.00000 -1.50000
H18B 2 0.415279 0.682390 -0.004713 11.00000 -1.50000
H18C 2 0.403101 0.577785 0.110229 11.00000 -1.50000
AFIX 0
C19 1 0.557741 0.796241 -0.004823 11.00000 0.07848 0.07211 =
0.02663 -0.00221 -0.02255 0.00054
AFIX 137
H19A 2 0.504258 0.830974 0.043648 11.00000 -1.50000
H19B 2 0.548692 0.823993 -0.078747 11.00000 -1.50000
H19C 2 0.633124 0.811610 -0.017081 11.00000 -1.50000
AFIX 0
C20 1 0.621968 0.615006 -0.012143 11.00000 0.06910 0.12142 =
0.04107 -0.05495 -0.02506 0.02892
AFIX 33
H20A 2 0.695703 0.628719 -0.018579 11.00000 -1.50000
H20B 2 0.606936 0.537509 0.026161 11.00000 -1.50000
H20C 2 0.619114 0.642115 -0.088781 11.00000 -1.50000
AFIX 0
O10 6 0.212636 0.194607 0.823656 11.00000 0.05179 0.02263 =
0.03088 -0.00750 -0.00515 0.00146
O11 6 0.388620 0.182597 0.731903 11.00000 0.04205 0.04989 =
0.03995 -0.01874 -0.01066 0.00721
SAME 0.02 0.04 C21 C22B > C25B
C21 1 0.295064 0.138512 0.802079 11.00000 0.05055 0.03825 =
0.02616 -0.00768 -0.00080 0.00060
PART 1
C22A 1 0.269944 0.013866 0.859351 10.72000 0.04155 0.03151 =
0.03704 -0.01120 -0.01954 0.00228
C23A 1 0.368709 -0.036533 0.789932 10.72000 0.08400 0.02324 =
0.04264 -0.01390 -0.01895 0.00631
AFIX 33
H23A 2 0.437694 -0.017224 0.789041 10.72000 -1.50000
H23B 2 0.360166 -0.114913 0.825273 10.72000 -1.50000
H23C 2 0.371134 -0.009542 0.711293 10.72000 -1.50000
AFIX 0
C24A 1 0.270742 -0.022391 0.979928 10.72000 0.07439 0.02888 =
0.03850 -0.00544 -0.02642 0.00467
AFIX 33
H24A 2 0.341886 -0.002994 0.974492 10.72000 -1.50000
H24B 2 0.210587 0.013120 1.022599 10.72000 -1.50000
H24C 2 0.260265 -0.100488 1.019803 10.72000 -1.50000
AFIX 0
C25A 1 0.161848 -0.014128 0.862721 10.72000 0.08049 0.03432 =
0.06830 0.01368 -0.03870 -0.03415
AFIX 33
H25A 2 0.164256 0.010157 0.784388 10.72000 -1.50000
H25B 2 0.150415 -0.092156 0.901583 10.72000 -1.50000
H25C 2 0.100737 0.021451 0.904380 10.72000 -1.50000
AFIX 0
PART 0
PART 2
C22B 1 0.321313 0.021161 0.872565 10.28000 0.03627
C23B 1 0.321025 -0.043830 0.803809 10.28000 0.08247
AFIX 33
H23D 2 0.252769 -0.028917 0.787514 10.28000 -1.50000
H23E 2 0.385180 -0.022592 0.731651 10.28000 -1.50000
H23F 2 0.324943 -0.120842 0.849035 10.28000 -1.50000
AFIX 0
C24B 1 0.219628 -0.018282 0.984808 10.28000 0.04850
AFIX 33
H24D 2 0.152135 -0.003960 0.967197 10.28000 -1.50000
H24E 2 0.225805 -0.095706 1.026665 10.28000 -1.50000
H24F 2 0.216250 0.019727 1.031975 10.28000 -1.50000
AFIX 0
C25B 1 0.426166 -0.000599 0.898811 10.28000 0.08138
AFIX 33
H25D 2 0.490484 0.024679 0.827064 10.28000 -1.50000
H25E 2 0.423148 0.037440 0.945830 10.28000 -1.50000
H25F 2 0.432702 -0.077993 0.940520 10.28000 -1.50000
AFIX 0
PART 0
O12 6 0.129836 0.412631 0.836142 11.00000 0.02478 0.03903 =
0.02720 -0.02161 -0.00636 0.00237
O13 6 0.097137 0.397958 0.699087 11.00000 0.02578 0.04674 =
0.02182 -0.01628 -0.00616 -0.00095
SAME 0.02 0.04 C26 C27 C28B > C30B
SAME 0.02 0.04 C26 C27 C28C > C30C
C26 1 0.063512 0.407190 0.793763 11.00000 0.02125 0.02182 =
0.02813 -0.00982 -0.00763 0.00213
C27 1 -0.060220 0.410342 0.858352 11.00000 0.02433 0.06033 =
0.03896 -0.02057 -0.01001 0.00840
PART 1
C28A 1 -0.124303 0.459126 0.781828 10.34000 0.03847
AFIX 137
H28A 2 -0.113730 0.416767 0.736765 10.34000 -1.50000
H28B 2 -0.098307 0.532907 0.730166 10.34000 -1.50000
H28C 2 -0.203143 0.459882 0.828077 10.34000 -1.50000
AFIX 0
C29A 1 -0.103074 0.297885 0.946080 10.34000 0.04037
AFIX 137
H29A 2 -0.060870 0.268917 0.996760 10.34000 -1.50000
H29B 2 -0.094214 0.250885 0.906294 10.34000 -1.50000
H29C 2 -0.181647 0.301662 0.991505 10.34000 -1.50000
AFIX 0
C30A 1 -0.079767 0.478010 0.931863 10.34000 0.05452
AFIX 137
H30A 2 -0.159341 0.481460 0.974003 10.34000 -1.50000
H30B 2 -0.050403 0.550922 0.881134 10.34000 -1.50000
H30C 2 -0.041712 0.443721 0.986160 10.34000 -1.50000
AFIX 0
PART 0
PART 2
C28B 1 -0.122868 0.412043 0.783902 10.38000 0.03833
AFIX 137
H28D 2 -0.116937 0.341578 0.780131 10.38000 -1.50000
H28E 2 -0.090278 0.467156 0.706501 10.38000 -1.50000
H28F 2 -0.201081 0.428475 0.817905 10.38000 -1.50000
AFIX 0
C29B 1 -0.097570 0.326780 0.973492 10.38000 0.04769
AFIX 137
H29D 2 -0.176658 0.336042 1.012809 10.38000 -1.50000
H29E 2 -0.055643 0.331862 1.015958 10.38000 -1.50000
H29F 2 -0.085576 0.256127 0.969296 10.38000 -1.50000
AFIX 0
C30B 1 -0.081424 0.525138 0.864213 10.38000 0.05114
AFIX 137
H30D 2 -0.161291 0.536336 0.896858 10.38000 -1.50000
H30E 2 -0.050361 0.580855 0.786906 10.38000 -1.50000
H30F 2 -0.045718 0.529133 0.912495 10.38000 -1.50000
AFIX 0
PART 0
PART 3
C28C 1 -0.097946 0.295760 0.878330 10.28000 0.05686
AFIX 137
H28G 2 -0.067801 0.238352 0.931559 10.28000 -1.50000
H28H 2 -0.070054 0.287970 0.805077 10.28000 -1.50000
H28I 2 -0.179019 0.290994 0.910553 10.28000 -1.50000
AFIX 0
C29C 1 -0.096751 0.410504 0.974737 10.28000 0.05942
AFIX 137
H29G 2 -0.177860 0.411907 1.007488 10.28000 -1.50000
H29H 2 -0.066625 0.474164 0.969280 10.28000 -1.50000
H29I 2 -0.069792 0.345547 1.023984 10.28000 -1.50000
AFIX 0
C30C 1 -0.120157 0.491617 0.787437 10.28000 0.02103
AFIX 137
H30G 2 -0.106044 0.478174 0.719202 10.28000 -1.50000
H30H 2 -0.093878 0.563869 0.764158 10.28000 -1.50000
H30I 2 -0.199871 0.486126 0.832429 10.28000 -1.50000
AFIX 0
PART 0
N31 5 0.176293 0.084825 0.264711 11.00000 0.10766 0.05710 =
0.04790 -0.01403 -0.02287 0.01236
C31 1 0.149374 0.137825 0.189429 11.00000 0.07522 0.04970 =
0.04303 -0.01956 -0.01209 0.01518
C32 1 0.115513 0.206605 0.092268 11.00000 0.07107 0.06687 =
0.06420 -0.02260 -0.02486 0.02492
AFIX 137
H32A 2 0.091942 0.276645 0.096455 11.00000 -1.50000
H32B 2 0.053871 0.172394 0.095290 11.00000 -1.50000
H32C 2 0.178173 0.216585 0.020349 11.00000 -1.50000
AFIX 0
SAME 0.02 0.04 N31 C31 C32
PART 2
N31B 5 0.053474 -0.037124 0.768835 10.22000 0.07082
C31B 1 0.043227 0.046911 0.769622 10.22000 0.04516
C32B 1 0.027533 0.152397 0.776986 10.22000 0.03053
PART 0
PART 1
O31A 6 0.019498 0.195047 0.733869 10.28000 0.04409
HKLF 4
REM p424 in P-1
REM R1 = 0.0396 for 8295 Fo > 4sig(Fo) and 0.0436 for all 8981 data
REM 502 parameters refined using 212 restraints
END
WGHT 0.0365 7.8199
REM Highest difference peak 1.647, deepest hole -1.325, 1-sigma level 0.118
Q1 1 0.3562 0.3761 0.6809 11.00000 0.05 1.65
Q2 1 0.2240 0.3637 0.6925 11.00000 0.05 1.46
Q3 1 0.2977 0.4307 0.6351 11.00000 0.05 1.16
Q4 1 0.6200 0.7371 -0.0340 11.00000 0.05 1.11
Q5 1 0.5761 0.5389 0.0323 11.00000 0.05 1.00
Q6 1 0.4092 0.1141 0.7637 11.00000 0.05 0.99
Q7 1 0.2656 0.3188 0.7376 11.00000 0.05 0.97
Q8 1 0.0794 0.7288 0.6062 11.00000 0.05 0.96
Q9 1 0.3560 0.8847 0.4908 11.00000 0.05 0.95
Q10 1 -0.1022 0.3690 0.9699 11.00000 0.05 0.95
Q11 1 0.4937 0.8218 0.4167 11.00000 0.05 0.89
Q12 1 0.2957 0.7838 0.2735 11.00000 0.05 0.89
Q13 1 0.2559 0.3674 0.7486 11.00000 0.05 0.87
Q14 1 0.1356 0.7875 0.6132 11.00000 0.05 0.83
Q15 1 0.3585 0.7876 0.3342 11.00000 0.05 0.79
Q16 1 0.1785 0.8536 0.5382 11.00000 0.05 0.79
Q17 1 0.3234 0.3765 0.6234 11.00000 0.05 0.78
Q18 1 0.4392 0.8998 0.4824 11.00000 0.05 0.73
Q19 1 0.2190 0.7559 0.2936 11.00000 0.05 0.73
Q20 1 0.3796 0.7448 0.2912 11.00000 0.05 0.73
;
_shelx_res_checksum 16077
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.28959(2) 0.37586(2) 0.68458(2) 0.01737(6) Uani 1 1 d . . . . .
Mn1 Mn 0.47673(5) 0.48276(5) 0.41480(5) 0.01768(12) Uani 1 1 d . . . . .
Mn2 Mn 0.34941(5) 0.67039(5) 0.48798(5) 0.02364(14) Uani 1 1 d . . . . .
O1 O 0.4797(2) 0.4031(2) 0.5649(2) 0.0186(5) Uani 1 1 d . . . . .
N1A N 0.2480(6) 0.7595(5) 0.6124(5) 0.0248(15) Uiso 0.55 1 d D . P A 1
C1A C 0.1578(9) 0.8208(9) 0.5736(10) 0.036(2) Uiso 0.45 1 d D . P A 1
H1AA H 0.189458 0.886223 0.503925 0.043 Uiso 0.45 1 calc R . P A 1
H1AB H 0.103958 0.843868 0.633800 0.043 Uiso 0.45 1 calc R . P A 1
C2A C 0.0984(9) 0.7554(10) 0.5477(11) 0.040(3) Uiso 0.45 1 d D . P A 1
H2AA H 0.061251 0.693053 0.618639 0.049 Uiso 0.45 1 calc R . P A 1
H2AB H 0.041005 0.799893 0.519354 0.049 Uiso 0.45 1 calc R . P A 1
N2A N 0.1788(10) 0.7166(8) 0.4594(9) 0.039(3) Uiso 0.45 1 d D . P A 1
N1B N 0.2142(7) 0.7427(6) 0.6190(7) 0.0248(19) Uiso 0.45 1 d D . P A 2
C1B C 0.1100(8) 0.7631(8) 0.6049(8) 0.044(2) Uiso 0.55 1 d D . P A 2
H1BA H 0.071452 0.820414 0.631581 0.053 Uiso 0.55 1 calc R . P A 2
H1BB H 0.063699 0.697290 0.653380 0.053 Uiso 0.55 1 calc R . P A 2
C2B C 0.1214(8) 0.7963(8) 0.4847(8) 0.041(2) Uiso 0.55 1 d D . P A 2
H2BA H 0.151241 0.870531 0.440191 0.049 Uiso 0.55 1 calc R . P A 2
H2BB H 0.046877 0.797230 0.482477 0.049 Uiso 0.55 1 calc R . P A 2
N2B N 0.1945(7) 0.7258(6) 0.4281(7) 0.0267(19) Uiso 0.55 1 d D . P A 2
C3 C 0.2077(4) 0.6673(4) 0.7303(4) 0.0309(9) Uani 1 1 d D . . . .
H3AA H 0.179255 0.695634 0.791032 0.037 Uiso 0.55 1 calc R . P A 1
H3AB H 0.147315 0.627090 0.737478 0.037 Uiso 0.55 1 calc R . P A 1
H3BC H 0.141933 0.621130 0.763128 0.037 Uiso 0.45 1 calc R . P A 2
H3BD H 0.193936 0.708046 0.778509 0.037 Uiso 0.45 1 calc R . P A 2
C4 C 0.3055(3) 0.5944(3) 0.7418(3) 0.0244(8) Uani 1 1 d . . . . .
H4A H 0.365344 0.635375 0.734589 0.029 Uiso 1 1 calc R . . . .
H4B H 0.282802 0.534605 0.818365 0.029 Uiso 1 1 calc R . . . .
O2 O 0.3453(2) 0.5524(2) 0.6556(2) 0.0198(5) Uani 1 1 d . . . . .
C5A C 0.3136(7) 0.8376(6) 0.6087(7) 0.0233(15) Uiso 0.55 1 d D . P A 1
H5AA H 0.352100 0.801352 0.663348 0.028 Uiso 0.55 1 calc R . P A 1
H5AB H 0.264433 0.893188 0.631478 0.028 Uiso 0.55 1 calc R . P A 1
C6A C 0.3990(7) 0.8907(7) 0.4872(8) 0.0277(17) Uiso 0.55 1 d . . P A 1
H6AA H 0.362168 0.928649 0.431257 0.033 Uiso 0.55 1 calc R . P A 1
H6AB H 0.446342 0.942358 0.483343 0.033 Uiso 0.55 1 calc R . P A 1
O3A O 0.4616(6) 0.8030(5) 0.4662(5) 0.0257(13) Uiso 0.55 1 d . . P A 1
H3A H 0.539733 0.797724 0.445722 0.031 Uiso 0.55 1 calc R . P A 1
C5B C 0.2601(11) 0.8445(9) 0.5942(11) 0.046(3) Uiso 0.45 1 d D . P A 2
H5BA H 0.225939 0.903358 0.544832 0.055 Uiso 0.45 1 calc R . P A 2
H5BB H 0.236581 0.853496 0.667224 0.055 Uiso 0.45 1 calc R . P A 2
C6B C 0.3749(13) 0.8584(13) 0.5414(15) 0.056(3) Uiso 0.45 1 d . . P A 2
H6BA H 0.407897 0.824953 0.600996 0.067 Uiso 0.45 1 calc R . P A 2
H6BB H 0.391919 0.936242 0.504622 0.067 Uiso 0.45 1 calc R . P A 2
O3B O 0.4266(9) 0.8131(8) 0.4563(8) 0.047(3) Uiso 0.45 1 d . . P A 2
H3B H 0.490680 0.844396 0.390437 0.057 Uiso 0.45 1 calc R . P A 2
C7 C 0.1390(4) 0.6185(4) 0.4699(4) 0.0315(10) Uani 1 1 d D . . . .
H7AA H 0.096377 0.638653 0.419190 0.038 Uiso 0.45 1 calc R . P A 1
H7AB H 0.086892 0.582436 0.549496 0.038 Uiso 0.45 1 calc R . P A 1
H7BC H 0.097927 0.591396 0.553637 0.038 Uiso 0.55 1 calc R . P A 2
H7BD H 0.085464 0.628425 0.432471 0.038 Uiso 0.55 1 calc R . P A 2
C8 C 0.2263(3) 0.5381(4) 0.4413(4) 0.0268(9) Uani 1 1 d . . . . .
H8A H 0.190340 0.468838 0.467237 0.032 Uiso 1 1 calc R . . . .
H8B H 0.265998 0.564719 0.357336 0.032 Uiso 1 1 calc R . . . .
O4 O 0.3034(2) 0.5220(2) 0.4956(2) 0.0205(5) Uani 1 1 d . . . . .
C9A C 0.2029(10) 0.7964(10) 0.3399(11) 0.043(3) Uiso 0.45 1 d D . P A 1
H9AA H 0.167825 0.769193 0.304675 0.052 Uiso 0.45 1 calc R . P A 1
H9AB H 0.163638 0.863201 0.344246 0.052 Uiso 0.45 1 calc R . P A 1
C10A C 0.3165(12) 0.8272(15) 0.2593(14) 0.069(5) Uiso 0.45 1 d D U P A 1
H10A H 0.331344 0.805053 0.195670 0.083 Uiso 0.45 1 calc R . P A 1
H10B H 0.322983 0.906496 0.226524 0.083 Uiso 0.45 1 calc R . P A 1
O5B O 0.4125(5) 0.7687(5) 0.2858(6) 0.0215(14) Uiso 0.55 1 d D . P A 2
H5B H 0.476850 0.754658 0.230175 0.026 Uiso 0.55 1 calc R . P A 2
C9B C 0.2337(7) 0.7866(7) 0.3005(7) 0.0287(17) Uiso 0.55 1 d D . P A 2
H9BA H 0.174066 0.833659 0.278856 0.034 Uiso 0.55 1 calc R . P A 2
H9BB H 0.254572 0.735945 0.262068 0.034 Uiso 0.55 1 calc R . P A 2
C10B C 0.3336(7) 0.8539(7) 0.2645(7) 0.0262(17) Uiso 0.55 1 d D U P A 2
H10C H 0.357498 0.903640 0.182827 0.031 Uiso 0.55 1 calc R . P A 2
H10D H 0.319405 0.895030 0.312471 0.031 Uiso 0.55 1 calc R . P A 2
O5A O 0.3979(10) 0.7821(10) 0.3079(10) 0.057(4) Uiso 0.45 1 d D . P A 1
H5A H 0.473728 0.800145 0.262635 0.068 Uiso 0.45 1 calc R . P A 1
O6 O 0.4293(2) 0.3638(3) 0.3974(3) 0.0286(6) Uani 1 1 d . . . . .
O7 O 0.2905(2) 0.2911(2) 0.5651(2) 0.0261(6) Uani 1 1 d . . . . .
C11 C 0.3467(3) 0.3004(3) 0.4653(3) 0.0225(8) Uani 1 1 d . . . . .
C12 C 0.3128(4) 0.2360(3) 0.4152(4) 0.0270(9) Uani 1 1 d . . . . .
C13 C 0.4126(5) 0.2046(5) 0.3299(5) 0.0452(13) Uani 1 1 d . . . . .
H13A H 0.461381 0.158042 0.368905 0.068 Uiso 1 1 calc R . . . .
H13B H 0.387400 0.165947 0.297931 0.068 Uiso 1 1 calc R . . . .
H13C H 0.453332 0.269449 0.267947 0.068 Uiso 1 1 calc R . . . .
C14 C 0.2375(5) 0.3083(5) 0.3539(5) 0.0475(13) Uani 1 1 d . . . . .
H14A H 0.173106 0.328721 0.408341 0.071 Uiso 1 1 calc R . . . .
H14B H 0.278404 0.373010 0.291899 0.071 Uiso 1 1 calc R . . . .
H14C H 0.212471 0.269508 0.321883 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2482(6) 0.1350(4) 0.5119(5) 0.0561(17) Uani 1 1 d . . . . .
H15A H 0.296288 0.088243 0.551685 0.084 Uiso 1 1 calc R . . . .
H15B H 0.183824 0.155731 0.566217 0.084 Uiso 1 1 calc R . . . .
H15C H 0.223129 0.096467 0.479810 0.084 Uiso 1 1 calc R . . . .
O8 O 0.4774(2) 0.5671(3) 0.2588(2) 0.0274(6) Uani 1 1 d . . . . .
O9 O 0.6353(2) 0.6605(2) 0.1727(2) 0.0258(6) Uani 1 1 d . . . . .
C16 C 0.5511(4) 0.6306(4) 0.1719(3) 0.0260(9) Uani 1 1 d . . . . .
C17 C 0.5370(4) 0.6708(5) 0.0559(4) 0.0406(12) Uani 1 1 d . . . . .
C18 C 0.4213(5) 0.6546(6) 0.0706(4) 0.0542(16) Uani 1 1 d . . . . .
H18A H 0.369767 0.693175 0.115894 0.081 Uiso 1 1 calc R . . . .
H18B H 0.415279 0.682390 -0.004713 0.081 Uiso 1 1 calc R . . . .
H18C H 0.403101 0.577785 0.110229 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5577(6) 0.7962(6) -0.0048(5) 0.0644(18) Uani 1 1 d . . . . .
H19A H 0.504258 0.830974 0.043648 0.097 Uiso 1 1 calc GR . . . .
H19B H 0.548692 0.823993 -0.078747 0.097 Uiso 1 1 calc GR . . . .
H19C H 0.633124 0.811610 -0.017081 0.097 Uiso 1 1 calc GR . . . .
C20 C 0.6220(6) 0.6150(7) -0.0121(5) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.695703 0.628719 -0.018579 0.106 Uiso 1 1 calc R . . . .
H20B H 0.606936 0.537509 0.026161 0.106 Uiso 1 1 calc R . . . .
H20C H 0.619114 0.642115 -0.088781 0.106 Uiso 1 1 calc R . . . .
O10 O 0.2126(3) 0.1946(3) 0.8237(3) 0.0398(8) Uani 1 1 d . . . . .
O11 O 0.3886(3) 0.1826(3) 0.7319(3) 0.0460(9) Uani 1 1 d . . . . .
C21 C 0.2951(5) 0.1385(4) 0.8021(4) 0.0448(13) Uani 1 1 d D . . . .
C22A C 0.2699(6) 0.0139(5) 0.8594(6) 0.0361(14) Uani 0.72 1 d D U P B 1
C23A C 0.3687(11) -0.0365(6) 0.7899(7) 0.052(2) Uani 0.72 1 d D U P B 1
H23A H 0.437694 -0.017224 0.789041 0.078 Uiso 0.72 1 calc R . P B 1
H23B H 0.360166 -0.114913 0.825273 0.078 Uiso 0.72 1 calc R . P B 1
H23C H 0.371134 -0.009542 0.711293 0.078 Uiso 0.72 1 calc R . P B 1
C24A C 0.2707(9) -0.0224(6) 0.9799(6) 0.049(2) Uani 0.72 1 d D U P B 1
H24A H 0.341886 -0.002994 0.974492 0.073 Uiso 0.72 1 calc R . P B 1
H24B H 0.210587 0.013120 1.022599 0.073 Uiso 0.72 1 calc R . P B 1
H24C H 0.260265 -0.100488 1.019803 0.073 Uiso 0.72 1 calc R . P B 1
C25A C 0.1618(8) -0.0141(6) 0.8627(8) 0.065(3) Uani 0.72 1 d D U P B 1
H25A H 0.164256 0.010157 0.784388 0.098 Uiso 0.72 1 calc R . P B 1
H25B H 0.150415 -0.092156 0.901583 0.098 Uiso 0.72 1 calc R . P B 1
H25C H 0.100737 0.021451 0.904380 0.098 Uiso 0.72 1 calc R . P B 1
C22B C 0.3213(13) 0.0212(11) 0.8726(13) 0.036(2) Uiso 0.28 1 d D U P B 2
C23B C 0.321(3) -0.044(2) 0.804(3) 0.082(14) Uiso 0.28 1 d D . P B 2
H23D H 0.252769 -0.028917 0.787514 0.124 Uiso 0.28 1 calc R . P B 2
H23E H 0.385180 -0.022592 0.731651 0.124 Uiso 0.28 1 calc R . P B 2
H23F H 0.324943 -0.120842 0.849035 0.124 Uiso 0.28 1 calc R . P B 2
C24B C 0.2196(16) -0.0183(19) 0.9848(16) 0.048(7) Uiso 0.28 1 d D . P B 2
H24D H 0.152135 -0.003960 0.967197 0.073 Uiso 0.28 1 calc R . P B 2
H24E H 0.225805 -0.095706 1.026665 0.073 Uiso 0.28 1 calc R . P B 2
H24F H 0.216250 0.019727 1.031975 0.073 Uiso 0.28 1 calc R . P B 2
C25B C 0.4262(18) -0.001(2) 0.899(2) 0.081(8) Uiso 0.28 1 d D . P B 2
H25D H 0.490484 0.024679 0.827064 0.122 Uiso 0.28 1 calc R . P B 2
H25E H 0.423148 0.037440 0.945830 0.122 Uiso 0.28 1 calc R . P B 2
H25F H 0.432702 -0.077993 0.940520 0.122 Uiso 0.28 1 calc R . P B 2
O12 O 0.1298(2) 0.4126(3) 0.8361(3) 0.0286(6) Uani 1 1 d . . . . .
O13 O 0.0971(3) 0.3980(3) 0.6991(3) 0.0312(7) Uani 1 1 d . . . . .
C26 C 0.0635(3) 0.4072(3) 0.7938(4) 0.0245(8) Uani 1 1 d D . . . .
C27 C -0.0602(4) 0.4103(4) 0.8584(4) 0.0425(12) Uani 1 1 d D U . . .
C28A C -0.1243(12) 0.4591(13) 0.7818(12) 0.038(3) Uiso 0.34 1 d D U P C 1
H28A H -0.113730 0.416767 0.736765 0.058 Uiso 0.34 1 calc GR . P C 1
H28B H -0.098307 0.532907 0.730166 0.058 Uiso 0.34 1 calc GR . P C 1
H28C H -0.203143 0.459882 0.828077 0.058 Uiso 0.34 1 calc GR . P C 1
C29A C -0.1031(12) 0.2979(9) 0.9461(12) 0.040(3) Uiso 0.34 1 d D U P C 1
H29A H -0.060870 0.268917 0.996760 0.061 Uiso 0.34 1 calc GR . P C 1
H29B H -0.094214 0.250885 0.906294 0.061 Uiso 0.34 1 calc GR . P C 1
H29C H -0.181647 0.301662 0.991505 0.061 Uiso 0.34 1 calc GR . P C 1
C30A C -0.0798(15) 0.4780(13) 0.9319(14) 0.055(4) Uiso 0.34 1 d D U P C 1
H30A H -0.159341 0.481460 0.974003 0.082 Uiso 0.34 1 calc GR . P C 1
H30B H -0.050403 0.550922 0.881134 0.082 Uiso 0.34 1 calc GR . P C 1
H30C H -0.041712 0.443721 0.986160 0.082 Uiso 0.34 1 calc GR . P C 1
C28B C -0.1229(11) 0.4120(11) 0.7839(10) 0.038(3) Uiso 0.38 1 d D U P C 2
H28D H -0.116937 0.341578 0.780131 0.057 Uiso 0.38 1 calc GR . P C 2
H28E H -0.090278 0.467156 0.706501 0.057 Uiso 0.38 1 calc GR . P C 2
H28F H -0.201081 0.428475 0.817905 0.057 Uiso 0.38 1 calc GR . P C 2
C29B C -0.0976(12) 0.3268(10) 0.9735(9) 0.048(3) Uiso 0.38 1 d D U P C 2
H29D H -0.176658 0.336042 1.012809 0.072 Uiso 0.38 1 calc GR . P C 2
H29E H -0.055643 0.331862 1.015958 0.072 Uiso 0.38 1 calc GR . P C 2
H29F H -0.085576 0.256127 0.969296 0.072 Uiso 0.38 1 calc GR . P C 2
C30B C -0.0814(13) 0.5251(9) 0.8642(13) 0.051(3) Uiso 0.38 1 d D U P C 2
H30D H -0.161291 0.536336 0.896858 0.077 Uiso 0.38 1 calc GR . P C 2
H30E H -0.050361 0.580855 0.786906 0.077 Uiso 0.38 1 calc GR . P C 2
H30F H -0.045718 0.529133 0.912495 0.077 Uiso 0.38 1 calc GR . P C 2
C28C C -0.0979(17) 0.2958(11) 0.8783(17) 0.057(5) Uiso 0.28 1 d D U P C 3
H28G H -0.067801 0.238352 0.931559 0.085 Uiso 0.28 1 calc GR . P C 3
H28H H -0.070054 0.287970 0.805077 0.085 Uiso 0.28 1 calc GR . P C 3
H28I H -0.179019 0.290994 0.910553 0.085 Uiso 0.28 1 calc GR . P C 3
C29C C -0.0968(18) 0.4105(16) 0.9747(12) 0.059(5) Uiso 0.28 1 d D U P C 3
H29G H -0.177860 0.411907 1.007488 0.089 Uiso 0.28 1 calc GR . P C 3
H29H H -0.066625 0.474164 0.969280 0.089 Uiso 0.28 1 calc GR . P C 3
H29I H -0.069792 0.345547 1.023984 0.089 Uiso 0.28 1 calc GR . P C 3
C30C C -0.1202(11) 0.4916(11) 0.7874(11) 0.021(3) Uiso 0.28 1 d D U P C 3
H30G H -0.106044 0.478174 0.719202 0.032 Uiso 0.28 1 calc GR . P C 3
H30H H -0.093878 0.563869 0.764158 0.032 Uiso 0.28 1 calc GR . P C 3
H30I H -0.199871 0.486126 0.832429 0.032 Uiso 0.28 1 calc GR . P C 3
N31 N 0.1763(6) 0.0848(5) 0.2647(5) 0.0769(18) Uani 1 1 d D U . . .
C31 C 0.1494(6) 0.1378(5) 0.1894(5) 0.0608(17) Uani 1 1 d D U . . .
C32 C 0.1155(6) 0.2066(6) 0.0923(6) 0.072(2) Uani 1 1 d D U . . .
H32A H 0.091942 0.276645 0.096455 0.108 Uiso 1 1 calc GR . . . .
H32B H 0.053871 0.172394 0.095290 0.108 Uiso 1 1 calc GR . . . .
H32C H 0.178173 0.216585 0.020349 0.108 Uiso 1 1 calc GR . . . .
N31B N 0.053(2) -0.0371(18) 0.769(2) 0.071(7) Uiso 0.22 1 d D . P D 2
C31B C 0.043(2) 0.0469(16) 0.770(2) 0.045(6) Uiso 0.22 1 d D . P D 2
C32B C 0.0275(18) 0.1524(16) 0.777(2) 0.031(4) Uiso 0.22 1 d D . P D 2
O31A O 0.0195(11) 0.1950(12) 0.7339(13) 0.044(3) Uiso 0.28 1 d . . P E 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.01958(10) 0.01882(10) 0.01341(9) -0.00789(7) -0.00475(7) 0.00171(6)
Mn1 0.0207(3) 0.0201(3) 0.0130(3) -0.0084(2) -0.0058(2) 0.0025(2)
Mn2 0.0293(3) 0.0190(3) 0.0206(3) -0.0087(2) -0.0088(3) 0.0068(2)
O1 0.0217(13) 0.0184(13) 0.0152(12) -0.0087(10) -0.0055(10) 0.0039(10)
C3 0.031(2) 0.036(2) 0.031(2) -0.023(2) -0.0084(18) 0.0082(18)
C4 0.028(2) 0.027(2) 0.0195(19) -0.0139(17) -0.0057(16) 0.0014(16)
O2 0.0242(14) 0.0216(13) 0.0156(12) -0.0122(11) -0.0056(11) 0.0043(11)
C7 0.027(2) 0.038(2) 0.030(2) -0.015(2) -0.0135(18) 0.0106(19)
C8 0.023(2) 0.034(2) 0.026(2) -0.0125(18) -0.0147(17) 0.0089(17)
O4 0.0231(14) 0.0230(13) 0.0179(13) -0.0096(11) -0.0106(11) 0.0054(11)
O6 0.0258(15) 0.0380(17) 0.0262(15) -0.0217(14) -0.0027(12) -0.0031(13)
O7 0.0319(16) 0.0261(15) 0.0215(14) -0.0137(12) -0.0057(12) -0.0012(12)
C11 0.026(2) 0.0220(19) 0.025(2) -0.0139(16) -0.0133(16) 0.0083(15)
C12 0.037(2) 0.024(2) 0.026(2) -0.0151(17) -0.0128(18) 0.0026(17)
C13 0.052(3) 0.055(3) 0.046(3) -0.038(3) -0.017(3) 0.007(3)
C14 0.057(3) 0.053(3) 0.060(4) -0.036(3) -0.037(3) 0.011(3)
C15 0.096(5) 0.035(3) 0.037(3) -0.016(2) -0.015(3) -0.018(3)
O8 0.0263(15) 0.0399(17) 0.0155(13) -0.0103(13) -0.0073(12) -0.0005(13)
O9 0.0243(15) 0.0307(15) 0.0195(14) -0.0081(12) -0.0085(12) 0.0035(12)
C16 0.028(2) 0.035(2) 0.0149(18) -0.0110(17) -0.0086(16) 0.0057(17)
C17 0.035(3) 0.067(4) 0.017(2) -0.013(2) -0.0130(19) 0.003(2)
C18 0.044(3) 0.090(5) 0.026(3) -0.014(3) -0.021(2) 0.001(3)
C19 0.078(5) 0.072(4) 0.027(3) -0.002(3) -0.023(3) 0.001(4)
C20 0.069(4) 0.121(6) 0.041(3) -0.055(4) -0.025(3) 0.029(4)
O10 0.052(2) 0.0226(16) 0.0309(17) -0.0075(14) -0.0051(15) 0.0015(15)
O11 0.042(2) 0.050(2) 0.040(2) -0.0187(18) -0.0107(17) 0.0072(17)
C21 0.051(3) 0.038(3) 0.026(2) -0.008(2) -0.001(2) 0.001(2)
C22A 0.042(3) 0.032(2) 0.037(2) -0.011(2) -0.020(2) 0.002(2)
C23A 0.084(7) 0.023(4) 0.043(4) -0.014(3) -0.019(4) 0.006(4)
C24A 0.074(7) 0.029(4) 0.038(4) -0.005(3) -0.026(4) 0.005(4)
C25A 0.080(6) 0.034(4) 0.068(6) 0.014(4) -0.039(5) -0.034(4)
O12 0.0248(15) 0.0390(17) 0.0272(15) -0.0216(14) -0.0064(12) 0.0024(13)
O13 0.0258(15) 0.0467(19) 0.0218(15) -0.0163(14) -0.0062(12) -0.0009(13)
C26 0.021(2) 0.0218(19) 0.028(2) -0.0098(17) -0.0076(16) 0.0021(15)
C27 0.024(2) 0.060(3) 0.039(3) -0.021(2) -0.0100(19) 0.008(2)
N31 0.108(5) 0.057(3) 0.048(3) -0.014(3) -0.023(3) 0.012(3)
C31 0.075(4) 0.050(3) 0.043(3) -0.020(3) -0.012(3) 0.015(3)
C32 0.071(5) 0.067(4) 0.064(4) -0.023(4) -0.025(4) 0.025(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Gd1 O2 72.19(9) . .
O1 Gd1 O4 71.91(9) . .
O1 Gd1 O7 82.18(9) . .
O1 Gd1 O9 81.52(9) . 2_666
O1 Gd1 O10 121.85(10) . .
O1 Gd1 O11 72.39(10) . .
O1 Gd1 O12 148.78(9) . .
O1 Gd1 O13 147.84(9) . .
O2 Gd1 O4 65.63(9) . .
O2 Gd1 O10 146.82(10) . .
O2 Gd1 O11 131.87(11) . .
O2 Gd1 O12 79.75(9) . .
O4 Gd1 O11 129.49(10) . .
O7 Gd1 O2 136.36(9) . .
O7 Gd1 O4 73.17(9) . .
O7 Gd1 O10 76.82(11) . .
O7 Gd1 O11 67.59(11) . .
O7 Gd1 O12 128.60(10) . .
O7 Gd1 O13 78.94(10) . .
O9 Gd1 O2 74.37(9) 2_666 .
O9 Gd1 O4 136.94(10) 2_666 .
O9 Gd1 O7 136.52(10) 2_666 .
O9 Gd1 O10 78.25(11) 2_666 .
O9 Gd1 O11 69.10(11) 2_666 .
O9 Gd1 O12 77.94(10) 2_666 .
O9 Gd1 O13 129.48(10) 2_666 .
O10 Gd1 O4 144.72(11) . .
O10 Gd1 O11 49.46(11) . .
O12 Gd1 O4 108.73(10) . .
O12 Gd1 O10 76.49(11) . .
O12 Gd1 O11 120.31(11) . .
O13 Gd1 O2 104.92(10) . .
O13 Gd1 O4 77.79(10) . .
O13 Gd1 O10 78.63(12) . .
O13 Gd1 O11 122.31(12) . .
O13 Gd1 O12 53.18(10) . .
O1 Mn1 O1 81.65(12) . 2_666
O1 Mn1 O2 87.33(11) 2_666 2_666
O1 Mn1 O2 88.48(11) . 2_666
O1 Mn1 O4 87.92(11) . .
O1 Mn1 O4 88.23(11) 2_666 .
O1 Mn1 O6 97.38(12) . .
O1 Mn1 O6 178.69(12) 2_666 .
O1 Mn1 O8 97.11(12) 2_666 .
O1 Mn1 O8 178.39(13) . .
O4 Mn1 O2 174.65(10) . 2_666
O6 Mn1 O2 93.53(11) . 2_666
O6 Mn1 O4 90.85(11) . .
O8 Mn1 O2 90.44(11) . 2_666
O8 Mn1 O4 93.07(11) . .
O8 Mn1 O6 83.88(13) . .
O1 Mn2 N1A 137.79(19) 2_666 .
O1 Mn2 N2A 146.8(3) 2_666 .
O1 Mn2 N1B 147.1(2) 2_666 .
O1 Mn2 N2B 139.7(2) 2_666 .
O1 Mn2 O3A 79.48(17) 2_666 .
O1 Mn2 O5B 79.91(16) 2_666 .
N2A Mn2 N1A 75.3(3) . .
N2A Mn2 O3A 121.0(3) . .
N2B Mn2 N1B 73.2(3) . .
O2 Mn2 Mn1 81.35(7) . .
O2 Mn2 O1 80.44(10) . 2_666
O2 Mn2 N1A 76.78(16) . .
O2 Mn2 N2A 117.7(3) . .
O2 Mn2 N1B 76.63(18) . .
O2 Mn2 N2B 125.9(2) . .
O2 Mn2 O3A 98.55(17) . .
O2 Mn2 O5B 160.27(17) . .
O2 Mn2 O5A 165.8(3) . .
O3A Mn2 N1A 69.5(2) . .
O3B Mn2 N1B 75.5(3) . .
O3B Mn2 N2B 107.5(3) . .
O3B Mn2 O2 106.8(3) . .
O3B Mn2 O4 168.5(3) . .
O3B Mn2 O5B 74.6(3) . .
O4 Mn2 O1 80.32(10) . 2_666
O4 Mn2 N1A 126.68(19) . .
O4 Mn2 N2A 77.9(2) . .
O4 Mn2 N1B 116.0(2) . .
O4 Mn2 N2B 78.17(18) . .
O4 Mn2 O2 76.33(10) . .
O4 Mn2 O3A 159.73(18) . .
O4 Mn2 O5B 98.59(18) . .
O4 Mn2 O5A 105.8(3) . .
O5B Mn2 N1B 121.9(2) . .
O5B Mn2 N2B 70.2(2) . .
O5A Mn2 O1 86.0(3) . 2_666
O5A Mn2 N1A 111.3(4) . .
O5A Mn2 N2A 76.3(4) . .
O5A Mn2 O3A 74.5(3) . .
Mn1 O1 Gd1 103.65(11) . .
Mn1 O1 Gd1 103.67(11) 2_666 .
Mn1 O1 Mn1 98.35(12) . 2_666
Mn1 O1 Mn2 97.33(11) . 2_666
Mn1 O1 Mn2 97.16(11) 2_666 2_666
Mn2 O1 Gd1 147.70(12) 2_666 .
C1A N1A Mn2 107.7(5) . .
C1A N1A C3 114.3(7) . .
C3 N1A Mn2 103.3(4) . .
C5A N1A Mn2 113.6(5) . .
C5A N1A C1A 106.3(6) . .
C5A N1A C3 111.9(6) . .
N1A C1A H1AA 109.2 . .
N1A C1A H1AB 109.2 . .
N1A C1A C2A 112.1(9) . .
H1AA C1A H1AB 107.9 . .
C2A C1A H1AA 109.2 . .
C2A C1A H1AB 109.2 . .
C1A C2A H2AA 109.6 . .
C1A C2A H2AB 109.6 . .
H2AA C2A H2AB 108.1 . .
N2A C2A C1A 110.3(9) . .
N2A C2A H2AA 109.6 . .
N2A C2A H2AB 109.6 . .
C2A N2A Mn2 110.3(7) . .
C7 N2A Mn2 105.5(6) . .
C7 N2A C2A 111.0(8) . .
C7 N2A C9A 108.1(8) . .
C9A N2A Mn2 107.6(7) . .
C9A N2A C2A 113.8(10) . .
C1B N1B Mn2 112.9(6) . .
C1B N1B C5B 108.7(8) . .
C3 N1B Mn2 105.4(4) . .
C3 N1B C1B 113.5(7) . .
C3 N1B C5B 109.8(8) . .
C5B N1B Mn2 106.3(7) . .
N1B C1B H1BA 109.1 . .
N1B C1B H1BB 109.1 . .
N1B C1B C2B 112.7(8) . .
H1BA C1B H1BB 107.8 . .
C2B C1B H1BA 109.1 . .
C2B C1B H1BB 109.1 . .
C1B C2B H2BA 108.7 . .
C1B C2B H2BB 108.7 . .
C1B C2B N2B 114.3(8) . .
H2BA C2B H2BB 107.6 . .
N2B C2B H2BA 108.7 . .
N2B C2B H2BB 108.7 . .
C2B N2B Mn2 109.7(6) . .
C2B N2B C7 112.1(7) . .
C2B N2B C9B 109.2(7) . .
C7 N2B Mn2 102.1(4) . .
C9B N2B Mn2 110.1(5) . .
C9B N2B C7 113.5(6) . .
N1A C3 H3AA 110.2 . .
N1A C3 H3AB 110.2 . .
N1B C3 H3BC 107.7 . .
N1B C3 H3BD 107.7 . .
N1B C3 C4 118.5(5) . .
H3AA C3 H3AB 108.5 . .
H3BC C3 H3BD 107.1 . .
C4 C3 N1A 107.4(4) . .
C4 C3 H3AA 110.2 . .
C4 C3 H3AB 110.2 . .
C4 C3 H3BC 107.7 . .
C4 C3 H3BD 107.7 . .
C3 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
O2 C4 C3 110.3(3) . .
O2 C4 H4A 109.6 . .
O2 C4 H4B 109.6 . .
Mn1 O2 Gd1 92.40(9) 2_666 .
Mn2 O2 Gd1 109.14(11) . .
Mn2 O2 Mn1 91.75(10) . 2_666
C4 O2 Gd1 123.9(2) . .
C4 O2 Mn1 120.2(2) . 2_666
C4 O2 Mn2 113.5(2) . .
N1A C5A H5AA 109.7 . .
N1A C5A H5AB 109.7 . .
N1A C5A C6A 109.7(6) . .
H5AA C5A H5AB 108.2 . .
C6A C5A H5AA 109.7 . .
C6A C5A H5AB 109.7 . .
C5A C6A H6AA 111.1 . .
C5A C6A H6AB 111.1 . .
H6AA C6A H6AB 109.0 . .
O3A C6A C5A 103.4(7) . .
O3A C6A H6AA 111.1 . .
O3A C6A H6AB 111.1 . .
Mn2 O3A H3A 123.8 . .
C6A O3A Mn2 112.3(5) . .
C6A O3A H3A 123.8 . .
N1B C5B H5BA 107.9 . .
N1B C5B H5BB 107.9 . .
H5BA C5B H5BB 107.2 . .
C6B C5B N1B 117.7(11) . .
C6B C5B H5BA 107.9 . .
C6B C5B H5BB 107.9 . .
C5B C6B H6BA 108.7 . .
C5B C6B H6BB 108.7 . .
C5B C6B O3B 114.4(12) . .
H6BA C6B H6BB 107.6 . .
O3B C6B H6BA 108.7 . .
O3B C6B H6BB 108.7 . .
Mn2 O3B H3B 122.1 . .
C6B O3B Mn2 115.8(9) . .
C6B O3B H3B 122.1 . .
N2A C7 H7AA 108.2 . .
N2A C7 H7AB 108.2 . .
N2A C7 C8 116.4(6) . .
N2B C7 H7BC 109.8 . .
N2B C7 H7BD 109.8 . .
H7AA C7 H7AB 107.4 . .
H7BC C7 H7BD 108.2 . .
C8 C7 N2B 109.5(4) . .
C8 C7 H7AA 108.2 . .
C8 C7 H7AB 108.2 . .
C8 C7 H7BC 109.8 . .
C8 C7 H7BD 109.8 . .
C7 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
O4 C8 C7 110.5(3) . .
O4 C8 H8A 109.6 . .
O4 C8 H8B 109.6 . .
Mn1 O4 Gd1 91.99(9) . .
Mn2 O4 Gd1 108.87(11) . .
Mn2 O4 Mn1 92.44(11) . .
C8 O4 Gd1 124.6(2) . .
C8 O4 Mn1 120.3(2) . .
C8 O4 Mn2 112.8(2) . .
N2A C9A H9AA 106.9 . .
N2A C9A H9AB 106.9 . .
H9AA C9A H9AB 106.7 . .
C10A C9A N2A 121.7(11) . .
C10A C9A H9AA 106.9 . .
C10A C9A H9AB 106.9 . .
C9A C10A H10A 108.7 . .
C9A C10A H10B 108.7 . .
H10A C10A H10B 107.6 . .
O5A C10A C9A 114.2(13) . .
O5A C10A H10A 108.7 . .
O5A C10A H10B 108.7 . .
Mn2 O5B H5B 126.8 . .
C10B O5B Mn2 106.4(5) . .
C10B O5B H5B 126.8 . .
N2B C9B H9BA 110.2 . .
N2B C9B H9BB 110.2 . .
N2B C9B C10B 107.7(7) . .
H9BA C9B H9BB 108.5 . .
C10B C9B H9BA 110.2 . .
C10B C9B H9BB 110.2 . .
O5B C10B C9B 99.2(6) . .
O5B C10B H10C 111.9 . .
O5B C10B H10D 111.9 . .
C9B C10B H10C 111.9 . .
C9B C10B H10D 111.9 . .
H10C C10B H10D 109.6 . .
Mn2 O5A H5A 120.0 . .
C10A O5A Mn2 120.0(10) . .
C10A O5A H5A 120.0 . .
C11 O6 Mn1 128.3(3) . .
C11 O7 Gd1 135.3(3) . .
O6 C11 C12 116.0(3) . .
O7 C11 O6 125.0(4) . .
O7 C11 C12 118.9(4) . .
C13 C12 C11 112.0(4) . .
C13 C12 C15 109.8(4) . .
C14 C12 C11 106.8(3) . .
C14 C12 C13 109.1(4) . .
C14 C12 C15 109.2(5) . .
C15 C12 C11 109.9(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16 O8 Mn1 129.2(3) . .
C16 O9 Gd1 134.9(3) . 2_666
O8 C16 C17 117.1(4) . .
O9 C16 O8 125.1(4) . .
O9 C16 C17 117.7(4) . .
C16 C17 C19 107.8(4) . .
C18 C17 C16 111.9(4) . .
C18 C17 C19 105.9(5) . .
C20 C17 C16 106.9(4) . .
C20 C17 C18 113.5(5) . .
C20 C17 C19 110.7(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 O10 Gd1 100.7(3) . .
C21 O11 Gd1 89.5(3) . .
O10 C21 Gd1 55.2(3) . .
O10 C21 O11 120.0(5) . .
O10 C21 C22A 114.2(5) . .
O10 C21 C22B 131.0(7) . .
O11 C21 Gd1 65.1(3) . .
O11 C21 C22A 125.5(5) . .
O11 C21 C22B 105.6(7) . .
C22A C21 Gd1 165.5(4) . .
C22B C21 Gd1 164.8(7) . .
C23A C22A C21 105.9(6) . .
C24A C22A C21 104.5(5) . .
C24A C22A C23A 109.5(6) . .
C25A C22A C21 113.9(6) . .
C25A C22A C23A 111.1(8) . .
C25A C22A C24A 111.7(7) . .
C22A C23A H23A 109.5 . .
C22A C23A H23B 109.5 . .
C22A C23A H23C 109.5 . .
H23A C23A H23B 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C22A C24A H24A 109.5 . .
C22A C24A H24B 109.5 . .
C22A C24A H24C 109.5 . .
H24A C24A H24B 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C22A C25A H25A 109.5 . .
C22A C25A H25B 109.5 . .
C22A C25A H25C 109.5 . .
H25A C25A H25B 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C21 C22B C23B 104.5(15) . .
C24B C22B C21 106.0(12) . .
C24B C22B C23B 106.1(16) . .
C25B C22B C21 119.1(14) . .
C25B C22B C23B 110.5(17) . .
C25B C22B C24B 109.9(15) . .
C22B C23B H23D 109.5 . .
C22B C23B H23E 109.5 . .
C22B C23B H23F 109.5 . .
H23D C23B H23E 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C22B C24B H24D 109.5 . .
C22B C24B H24E 109.5 . .
C22B C24B H24F 109.5 . .
H24D C24B H24E 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C22B C25B H25D 109.5 . .
C22B C25B H25E 109.5 . .
C22B C25B H25F 109.5 . .
H25D C25B H25E 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C26 O12 Gd1 91.6(2) . .
C26 O13 Gd1 93.2(2) . .
O12 C26 Gd1 61.9(2) . .
O12 C26 O13 121.6(4) . .
O12 C26 C27 119.3(4) . .
O13 C26 Gd1 60.1(2) . .
O13 C26 C27 119.0(4) . .
C27 C26 Gd1 173.5(3) . .
C26 C27 C29A 110.1(7) . .
C26 C27 C30A 108.1(7) . .
C26 C27 C28B 109.1(6) . .
C26 C27 C30B 105.0(7) . .
C26 C27 C28C 100.8(8) . .
C28A C27 C26 113.2(7) . .
C28A C27 C29A 111.4(8) . .
C28A C27 C30A 108.9(8) . .
C29A C27 C30A 104.7(7) . .
C28B C27 C30B 104.9(7) . .
C29B C27 C26 113.2(7) . .
C29B C27 C28B 114.1(7) . .
C29B C27 C30B 109.8(7) . .
C29C C27 C26 117.4(9) . .
C29C C27 C28C 105.5(8) . .
C29C C27 C30C 112.4(9) . .
C30C C27 C26 113.6(7) . .
C30C C27 C28C 105.3(8) . .
C27 C28A H28A 109.5 . .
C27 C28A H28B 109.5 . .
C27 C28A H28C 109.5 . .
H28A C28A H28B 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C27 C29A H29A 109.5 . .
C27 C29A H29B 109.5 . .
C27 C29A H29C 109.5 . .
H29A C29A H29B 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C27 C30A H30A 109.5 . .
C27 C30A H30B 109.5 . .
C27 C30A H30C 109.5 . .
H30A C30A H30B 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C27 C28B H28D 109.5 . .
C27 C28B H28E 109.5 . .
C27 C28B H28F 109.5 . .
H28D C28B H28E 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C27 C29B H29D 109.5 . .
C27 C29B H29E 109.5 . .
C27 C29B H29F 109.5 . .
H29D C29B H29E 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C27 C30B H30D 109.5 . .
C27 C30B H30E 109.5 . .
C27 C30B H30F 109.5 . .
H30D C30B H30E 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C27 C28C H28G 109.5 . .
C27 C28C H28H 109.5 . .
C27 C28C H28I 109.5 . .
H28G C28C H28H 109.5 . .
H28G C28C H28I 109.5 . .
H28H C28C H28I 109.5 . .
C27 C29C H29G 109.5 . .
C27 C29C H29H 109.5 . .
C27 C29C H29I 109.5 . .
H29G C29C H29H 109.5 . .
H29G C29C H29I 109.5 . .
H29H C29C H29I 109.5 . .
C27 C30C H30G 109.5 . .
C27 C30C H30H 109.5 . .
C27 C30C H30I 109.5 . .
H30G C30C H30H 109.5 . .
H30G C30C H30I 109.5 . .
H30H C30C H30I 109.5 . .
N31 C31 C32 179.5(9) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N31B C31B C32B 177(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.373(3) .
Gd1 O2 2.470(3) .
Gd1 O4 2.492(3) .
Gd1 O7 2.390(3) .
Gd1 O9 2.385(3) 2_666
Gd1 O10 2.479(3) .
Gd1 O11 2.692(4) .
Gd1 O12 2.476(3) .
Gd1 O13 2.436(3) .
Mn1 O1 1.910(3) .
Mn1 O1 1.913(3) 2_666
Mn1 O2 2.209(3) 2_666
Mn1 O4 2.197(3) .
Mn1 O6 1.976(3) .
Mn1 O8 1.971(3) .
Mn2 O1 2.277(3) 2_666
Mn2 N1A 2.384(7) .
Mn2 N2A 2.371(12) .
Mn2 N1B 2.416(8) .
Mn2 N2B 2.392(8) .
Mn2 O2 2.184(3) .
Mn2 O3A 2.376(6) .
Mn2 O3B 2.152(10) .
Mn2 O4 2.168(3) .
Mn2 O5B 2.383(7) .
Mn2 O5A 2.191(12) .
N1A C1A 1.483(10) .
N1A C3 1.527(7) .
N1A C5A 1.456(9) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A C2A 1.507(13) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C2A N2A 1.497(11) .
N2A C7 1.454(10) .
N2A C9A 1.485(12) .
N1B C1B 1.426(10) .
N1B C3 1.425(8) .
N1B C5B 1.463(11) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C1B C2B 1.480(11) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C2B N2B 1.489(10) .
N2B C7 1.527(8) .
N2B C9B 1.502(10) .
C3 H3AA 0.9900 .
C3 H3AB 0.9900 .
C3 H3BC 0.9900 .
C3 H3BD 0.9900 .
C3 C4 1.512(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 O2 1.423(4) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A C6A 1.535(11) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C6A O3A 1.412(10) .
O3A H3A 0.9500 .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C5B C6B 1.395(19) .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C6B O3B 1.445(18) .
O3B H3B 0.9500 .
C7 H7AA 0.9900 .
C7 H7AB 0.9900 .
C7 H7BC 0.9900 .
C7 H7BD 0.9900 .
C7 C8 1.513(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 O4 1.426(5) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C9A C10A 1.462(15) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C10A O5A 1.409(14) .
O5B H5B 0.9500 .
O5B C10B 1.445(9) .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C9B C10B 1.521(10) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
O5A H5A 0.9500 .
O6 C11 1.275(5) .
O7 C11 1.243(5) .
C11 C12 1.536(5) .
C12 C13 1.525(6) .
C12 C14 1.523(7) .
C12 C15 1.532(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O8 C16 1.269(5) .
O9 C16 1.247(5) .
C16 C17 1.541(6) .
C17 C18 1.494(7) .
C17 C19 1.579(9) .
C17 C20 1.490(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O10 C21 1.234(6) .
O11 C21 1.273(6) .
C21 C22A 1.580(8) .
C21 C22B 1.557(14) .
C22A C23A 1.540(11) .
C22A C24A 1.532(9) .
C22A C25A 1.510(10) .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C22B C23B 1.559(18) .
C22B C24B 1.540(16) .
C22B C25B 1.515(18) .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
O12 C26 1.256(5) .
O13 C26 1.263(5) .
C26 C27 1.518(6) .
C27 C28A 1.486(10) .
C27 C29A 1.527(10) .
C27 C30A 1.576(11) .
C27 C28B 1.547(10) .
C27 C29B 1.454(10) .
C27 C30B 1.587(10) .
C27 C28C 1.605(12) .
C27 C29C 1.490(12) .
C27 C30C 1.494(10) .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C28C H28G 0.9800 .
C28C H28H 0.9800 .
C28C H28I 0.9800 .
C29C H29G 0.9800 .
C29C H29H 0.9800 .
C29C H29I 0.9800 .
C30C H30G 0.9800 .
C30C H30H 0.9800 .
C30C H30I 0.9800 .
N31 C31 1.144(8) .
C31 C32 1.471(9) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N31B C31B 1.144(18) .
C31B C32B 1.471(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3A H3A O7 0.95 2.34 3.234(7) 155.9 2_666 yes
O3B H3B O11 0.95 1.93 2.756(11) 143.6 2_666 yes
O5B H5B O9 0.95 2.31 3.187(7) 153.7 . yes
O5A H5A O11 0.95 1.90 2.722(13) 143.7 2_666 yes