#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511796.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_4511796
loop_
_publ_author_name
'Bag, Prasenjit'
'Chakraborty, Amit'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Butcher, Raymond J.'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes
 [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III),
 Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2--):
 Synthesis, Structure, Magnetic and Luminescent Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4583
_journal_paper_doi               10.1021/cg500677t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'C122 Gd4 H140 K4 N18 O38, 8(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C130 H180 Gd4 K4 N18 O50'
_chemical_formula_weight         3580.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.797(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.866(3)
_cell_length_b                   29.287(6)
_cell_length_c                   16.679(3)
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.26
_cell_volume                     7337(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38904
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.658602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     958
_refine_ls_number_reflns         13568
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+5.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                10081
_reflns_number_total             13568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500677t_si_001.cif
_cod_data_source_block           Gd4K4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511795--4511798.cif.
;
_cod_original_cell_volume        7337(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H11A H 0.164(3) 0.0850(16) 0.8161(17) 0.029 Uiso 1 1 d D
H12A H 0.300(4) 0.1479(18) 0.7917(15) 0.043 Uiso 1 1 d D
H12B H 0.300(5) 0.1041(18) 0.7863(15) 0.235 Uiso 1 1 d D
Gd1 Gd 0.07917(2) 0.128472(12) 0.66593(2) 0.023 Uani 1 1 d D
Gd2 Gd 0.38248(2) 0.120024(12) 0.95658(2) 0.023 Uani 1 1 d D
K1 K 0.28459(11) 0.12702(5) 0.59745(11) 0.028 Uani 1 1 d .
K2 K 0.19356(13) 0.05867(6) 1.00258(12) 0.039 Uani 1 1 d .
N1A N -0.0748(4) 0.1252(2) 0.7005(4) 0.033 Uani 1 1 d .
N12A N 0.0061(4) 0.0503(2) 0.6370(4) 0.030 Uani 1 1 d .
N22A N 0.0471(4) 0.1992(2) 0.7469(4) 0.029 Uani 1 1 d .
N32A N -0.0524(4) 0.1606(2) 0.5486(4) 0.032 Uani 1 1 d .
N1B N 0.5253(4) 0.1554(2) 0.9311(4) 0.029 Uani 1 1 d .
N12B N 0.3700(4) 0.2065(2) 0.9197(4) 0.025 Uani 1 1 d .
N22B N 0.4898(4) 0.1560(2) 1.0912(4) 0.030 Uani 1 1 d .
N32B N 0.4848(4) 0.0594(2) 0.9287(3) 0.024 Uani 1 1 d .
N1N N 0.4426(6) 0.1418(3) 0.5150(6) 0.058 Uani 1 1 d .
O11 O 0.1274(3) 0.10446(17) 0.8141(3) 0.025 Uani 1 1 d D
O12 O 0.3342(3) 0.12611(16) 0.8007(3) 0.025 Uani 1 1 d D
O11A O 0.1930(3) 0.07393(15) 0.6875(3) 0.024 Uani 1 1 d .
O12A O 0.3533(3) 0.04859(16) 0.6908(3) 0.026 Uani 1 1 d .
O21A O 0.1995(3) 0.17837(15) 0.6960(3) 0.024 Uani 1 1 d .
O22A O 0.3401(3) 0.21099(17) 0.6631(3) 0.031 Uani 1 1 d .
O31A O 0.1040(3) 0.12201(17) 0.5385(3) 0.029 Uani 1 1 d .
O32A O 0.1947(4) 0.08727(19) 0.4442(3) 0.039 Uani 1 1 d .
O11B O 0.2429(3) 0.14452(16) 0.9522(3) 0.026 Uani 1 1 d .
O12B O 0.1113(4) 0.13596(18) 1.0168(4) 0.037 Uani 1 1 d .
O21B O 0.3713(3) 0.08184(18) 1.0730(3) 0.035 Uani 1 1 d .
O22B O 0.3038(5) 0.0182(2) 1.1474(4) 0.055 Uani 1 1 d .
O31B O 0.2958(3) 0.05602(16) 0.8997(3) 0.026 Uani 1 1 d .
O32B O 0.1503(3) 0.00664(16) 0.8536(4) 0.035 Uani 1 1 d .
O1N O 0.4458(5) 0.1115(3) 0.5640(5) 0.066 Uani 1 1 d .
O2N O 0.5086(6) 0.1555(4) 0.4969(6) 0.102 Uani 1 1 d .
O3N O 0.3690(6) 0.1607(2) 0.4810(5) 0.073 Uani 1 1 d .
O1OX O 0.0743(6) 0.0070(4) 1.0387(7) 0.100 Uani 1 1 d .
O2OX O -0.0114(9) 0.0513(5) 0.9371(8) 0.156 Uani 1 1 d U
O1S O 0.6154(7) 0.0722(4) 0.6250(5) 0.104 Uani 1 1 d D
H1S H 0.5669 0.0851 0.6086 0.156 Uiso 1 1 calc R
O2S O 0.7049(9) 0.1276(4) 0.7580(9) 0.133 Uani 1 1 d .
H2S H 0.6710 0.1073 0.7329 0.199 Uiso 1 1 calc RD
O1W O 0.6520(8) 0.2120(4) 0.5225(11) 0.149 Uani 1 1 d G
H1WA H 0.6411 0.2405 0.5190 0.224 Uiso 1 1 d G
H1WB H 0.6033 0.1972 0.5062 0.224 Uiso 1 1 d G
O2W O 0.7755(11) 0.2658(5) 0.6412(10) 0.166 Uani 1 1 d DU
H2W H 0.7444 0.2798 0.6637 0.249 Uiso 1 1 calc R
O3W O 0.818(2) 0.1113(10) 0.921(2) 0.289 Uani 1 1 d GU
H3WA H 0.8233 0.1185 0.8730 0.433 Uiso 1 1 d G
H3WB H 0.7838 0.1301 0.9334 0.433 Uiso 1 1 d G
O4W O 0.7248(13) 0.2988(8) 0.7897(13) 0.232 Uani 1 1 d DU
H4W H 0.7036 0.2917 0.7396 0.348 Uiso 1 1 calc R
C101 C 0.4398(5) 0.0344(3) 0.6940(5) 0.036 Uani 1 1 d .
H10A H 0.4399 0.0271 0.6379 0.054 Uiso 1 1 calc R
H10B H 0.4565 0.0078 0.7293 0.054 Uiso 1 1 calc R
H10C H 0.4815 0.0585 0.7169 0.054 Uiso 1 1 calc R
C102 C 0.4193(5) 0.2286(3) 0.6495(5) 0.037 Uani 1 1 d .
H10D H 0.4545 0.2037 0.6406 0.055 Uiso 1 1 calc R
H10E H 0.4532 0.2458 0.6983 0.055 Uiso 1 1 calc R
H10F H 0.4028 0.2481 0.6006 0.055 Uiso 1 1 calc R
C103 C 0.2453(6) 0.0715(3) 0.3940(6) 0.047 Uani 1 1 d .
H10G H 0.2516 0.0957 0.3574 0.071 Uiso 1 1 calc R
H10H H 0.2157 0.0461 0.3605 0.071 Uiso 1 1 calc R
H10I H 0.3031 0.0622 0.4301 0.071 Uiso 1 1 calc R
C104 C 0.0391(7) 0.1319(3) 1.0507(9) 0.064 Uani 1 1 d .
H10J H -0.0139 0.1447 1.0114 0.096 Uiso 1 1 calc R
H10K H 0.0538 0.1481 1.1035 0.096 Uiso 1 1 calc R
H10L H 0.0293 0.1003 1.0599 0.096 Uiso 1 1 calc R
C105 C 0.2687(8) -0.0169(4) 1.1859(7) 0.080 Uani 1 1 d .
H10M H 0.2471 -0.0039 1.2284 0.120 Uiso 1 1 calc R
H10N H 0.3146 -0.0387 1.2117 0.120 Uiso 1 1 calc R
H10O H 0.2207 -0.0319 1.1438 0.120 Uiso 1 1 calc R
C106 C 0.0722(6) -0.0206(3) 0.8313(7) 0.049 Uani 1 1 d .
H10P H 0.0834 -0.0478 0.8652 0.074 Uiso 1 1 calc R
H10Q H 0.0558 -0.0287 0.7725 0.074 Uiso 1 1 calc R
H10R H 0.0247 -0.0037 0.8412 0.074 Uiso 1 1 calc R
C11A C -0.0992(6) 0.0767(3) 0.7080(5) 0.038 Uani 1 1 d .
H11C H -0.1605 0.0749 0.7071 0.046 Uiso 1 1 calc R
H11D H -0.0615 0.0642 0.7613 0.046 Uiso 1 1 calc R
C12A C -0.0877(5) 0.0490(3) 0.6348(5) 0.042 Uani 1 1 d .
H12C H -0.1055 0.0177 0.6387 0.051 Uiso 1 1 calc R
H12D H -0.1255 0.0615 0.5814 0.051 Uiso 1 1 calc R
C13A C 0.0377(5) 0.0132(3) 0.6172(5) 0.033 Uani 1 1 d .
H13A H -0.0025 -0.0107 0.5989 0.040 Uiso 1 1 calc R
C14A C 0.1272(6) 0.0040(3) 0.6196(4) 0.031 Uani 1 1 d .
C15A C 0.1437(6) -0.0393(3) 0.5905(5) 0.037 Uani 1 1 d .
H15A H 0.0956 -0.0587 0.5672 0.045 Uiso 1 1 calc R
C16A C 0.2244(6) -0.0538(3) 0.5949(5) 0.042 Uani 1 1 d .
H16A H 0.2322 -0.0828 0.5758 0.050 Uiso 1 1 calc R
C17A C 0.2978(6) -0.0248(2) 0.6286(5) 0.036 Uani 1 1 d .
H17A H 0.3546 -0.0344 0.6314 0.044 Uiso 1 1 calc R
C18A C 0.2851(5) 0.0178(2) 0.6575(4) 0.028 Uani 1 1 d .
C19A C 0.2003(5) 0.0340(2) 0.6558(4) 0.027 Uani 1 1 d .
C21A C -0.0599(5) 0.1479(3) 0.7840(5) 0.034 Uani 1 1 d .
H21A H -0.0155 0.1312 0.8278 0.041 Uiso 1 1 calc R
H21B H -0.1149 0.1478 0.7977 0.041 Uiso 1 1 calc R
C22A C -0.0287(5) 0.1970(3) 0.7813(5) 0.036 Uani 1 1 d .
H22A H -0.0778 0.2152 0.7461 0.043 Uiso 1 1 calc R
H22B H -0.0103 0.2097 0.8380 0.043 Uiso 1 1 calc R
C23A C 0.0845(5) 0.2384(3) 0.7569(5) 0.035 Uani 1 1 d .
H23A H 0.0601 0.2602 0.7835 0.042 Uiso 1 1 calc R
C24A C 0.1590(5) 0.2534(2) 0.7328(5) 0.030 Uani 1 1 d .
C25A C 0.1809(6) 0.3004(3) 0.7415(5) 0.040 Uani 1 1 d .
H25A H 0.1463 0.3200 0.7619 0.048 Uiso 1 1 calc R
C26A C 0.2500(6) 0.3179(3) 0.7213(5) 0.044 Uani 1 1 d .
H26A H 0.2614 0.3491 0.7263 0.052 Uiso 1 1 calc R
C27A C 0.3058(6) 0.2884(3) 0.6920(5) 0.042 Uani 1 1 d .
H27A H 0.3534 0.3000 0.6774 0.051 Uiso 1 1 calc R
C28A C 0.2875(5) 0.2422(3) 0.6860(5) 0.030 Uani 1 1 d .
C29A C 0.2148(5) 0.2225(2) 0.7043(4) 0.027 Uani 1 1 d .
C31A C -0.1499(5) 0.1476(3) 0.6340(5) 0.041 Uani 1 1 d .
H31A H -0.1876 0.1631 0.6611 0.049 Uiso 1 1 calc R
H31B H -0.1855 0.1242 0.5971 0.049 Uiso 1 1 calc R
C32A C -0.1192(5) 0.1821(3) 0.5801(5) 0.039 Uani 1 1 d .
H32A H -0.1697 0.1920 0.5328 0.046 Uiso 1 1 calc R
H32B H -0.0938 0.2087 0.6140 0.046 Uiso 1 1 calc R
C33A C -0.0728(5) 0.1604(3) 0.4670(5) 0.031 Uani 1 1 d .
H33A H -0.1271 0.1734 0.4365 0.037 Uiso 1 1 calc R
C34A C -0.0194(5) 0.1419(2) 0.4179(4) 0.028 Uani 1 1 d .
C35A C -0.0555(6) 0.1436(3) 0.3291(5) 0.036 Uani 1 1 d .
H35A H -0.1111 0.1568 0.3041 0.043 Uiso 1 1 calc R
C36A C -0.0098(6) 0.1260(3) 0.2788(5) 0.040 Uani 1 1 d .
H36A H -0.0345 0.1271 0.2202 0.048 Uiso 1 1 calc R
C37A C 0.0746(6) 0.1062(3) 0.3162(5) 0.037 Uani 1 1 d .
H37A H 0.1048 0.0937 0.2821 0.044 Uiso 1 1 calc R
C38A C 0.1126(5) 0.1052(3) 0.4024(5) 0.030 Uani 1 1 d .
C39A C 0.0657(5) 0.1229(2) 0.4574(5) 0.026 Uani 1 1 d .
C11B C 0.4959(5) 0.1924(3) 0.8661(5) 0.034 Uani 1 1 d .
H11E H 0.4622 0.1791 0.8120 0.040 Uiso 1 1 calc R
H11F H 0.5480 0.2072 0.8593 0.040 Uiso 1 1 calc R
C12B C 0.4394(5) 0.2277(3) 0.8904(5) 0.031 Uani 1 1 d .
H12E H 0.4772 0.2468 0.9352 0.037 Uiso 1 1 calc R
H12F H 0.4113 0.2470 0.8420 0.037 Uiso 1 1 calc R
C13B C 0.3088(5) 0.2343(2) 0.9223(4) 0.030 Uani 1 1 d .
H13B H 0.3127 0.2636 0.9023 0.035 Uiso 1 1 calc R
C14B C 0.2336(5) 0.2260(2) 0.9526(4) 0.025 Uani 1 1 d .
C15B C 0.1858(5) 0.2651(2) 0.9666(5) 0.032 Uani 1 1 d .
H15B H 0.2023 0.2939 0.9533 0.038 Uiso 1 1 calc R
C16B C 0.1185(5) 0.2619(3) 0.9979(5) 0.031 Uani 1 1 d .
H16B H 0.0900 0.2880 1.0077 0.038 Uiso 1 1 calc R
C17B C 0.0912(5) 0.2184(3) 1.0159(5) 0.033 Uani 1 1 d .
H17B H 0.0444 0.2157 1.0377 0.039 Uiso 1 1 calc R
C18B C 0.1341(5) 0.1793(2) 1.0010(5) 0.028 Uani 1 1 d .
C19B C 0.2060(5) 0.1828(2) 0.9686(4) 0.025 Uani 1 1 d .
C21B C 0.5901(5) 0.1734(3) 1.0116(5) 0.035 Uani 1 1 d .
H21C H 0.6244 0.1978 0.9979 0.042 Uiso 1 1 calc R
H21D H 0.6311 0.1492 1.0386 0.042 Uiso 1 1 calc R
C22B C 0.5461(5) 0.1912(3) 1.0737(5) 0.035 Uani 1 1 d .
H22C H 0.5914 0.2002 1.1260 0.043 Uiso 1 1 calc R
H22D H 0.5105 0.2179 1.0502 0.043 Uiso 1 1 calc R
C23B C 0.4997(6) 0.1482(3) 1.1692(5) 0.039 Uani 1 1 d .
H23B H 0.5407 0.1668 1.2080 0.047 Uiso 1 1 calc R
C24B C 0.4554(6) 0.1143(3) 1.2055(5) 0.040 Uani 1 1 d .
C25B C 0.4793(7) 0.1129(4) 1.2946(6) 0.053 Uani 1 1 d .
H25B H 0.5177 0.1349 1.3267 0.064 Uiso 1 1 calc R
C26B C 0.4476(7) 0.0800(4) 1.3345(6) 0.060 Uani 1 1 d .
H26B H 0.4653 0.0791 1.3934 0.072 Uiso 1 1 calc R
C27B C 0.3864(7) 0.0469(4) 1.2850(6) 0.061 Uani 1 1 d .
H27B H 0.3644 0.0241 1.3116 0.073 Uiso 1 1 calc R
C28B C 0.3603(6) 0.0486(3) 1.1984(5) 0.044 Uani 1 1 d .
C29B C 0.3944(5) 0.0822(3) 1.1548(5) 0.037 Uani 1 1 d .
C31B C 0.5730(5) 0.1199(3) 0.8960(5) 0.033 Uani 1 1 d .
H31C H 0.6330 0.1302 0.9027 0.039 Uiso 1 1 calc R
H31D H 0.5420 0.1157 0.8360 0.039 Uiso 1 1 calc R
C32B C 0.5767(5) 0.0747(3) 0.9423(5) 0.032 Uani 1 1 d .
H32C H 0.6084 0.0521 0.9205 0.039 Uiso 1 1 calc R
H32D H 0.6077 0.0787 1.0023 0.039 Uiso 1 1 calc R
C33B C 0.4689(5) 0.0178(2) 0.9019(4) 0.028 Uani 1 1 d .
H33B H 0.5173 0.0011 0.8985 0.033 Uiso 1 1 calc R
C34B C 0.3837(5) -0.0055(2) 0.8767(5) 0.028 Uani 1 1 d .
C35B C 0.3843(5) -0.0509(3) 0.8462(4) 0.031 Uani 1 1 d .
H35B H 0.4379 -0.0634 0.8453 0.037 Uiso 1 1 calc R
C36B C 0.3089(5) -0.0765(3) 0.8184(5) 0.032 Uani 1 1 d .
H36B H 0.3105 -0.1058 0.7975 0.038 Uiso 1 1 calc R
C37B C 0.2287(5) -0.0579(3) 0.8219(4) 0.030 Uani 1 1 d .
H37B H 0.1770 -0.0753 0.8050 0.035 Uiso 1 1 calc R
C38B C 0.2261(5) -0.0143(2) 0.8500(5) 0.026 Uani 1 1 d .
C39B C 0.3028(5) 0.0142(2) 0.8768(4) 0.024 Uani 1 1 d .
C1OX C 0.0206(11) -0.0097(4) 1.0257(7) 0.083 Uani 1 1 d .
C1S C 0.6384(7) 0.0562(4) 0.5530(7) 0.062 Uani 1 1 d .
H1SA H 0.6352 0.0811 0.5148 0.094 Uiso 1 1 calc R
H1SB H 0.5976 0.0327 0.5245 0.094 Uiso 1 1 calc R
H1SC H 0.6979 0.0442 0.5719 0.094 Uiso 1 1 calc R
C2S C 0.6628(13) 0.1713(6) 0.7344(12) 0.142 Uani 1 1 d .
H2SA H 0.6250 0.1776 0.7680 0.213 Uiso 1 1 calc R
H2SB H 0.6277 0.1709 0.6756 0.213 Uiso 1 1 calc R
H2SC H 0.7075 0.1946 0.7440 0.213 Uiso 1 1 calc RD
H11B H 0.152(5) 0.1261(10) 0.8406(14) 0.088 Uiso 1 1 d D
C3S C 0.8312(13) 0.2991(6) 0.6111(14) 0.166 Uani 1 1 d D
H3S1 H 0.8185 0.3296 0.6246 0.249 Uiso 1 1 calc R
H3S2 H 0.8176 0.2962 0.5509 0.249 Uiso 1 1 calc R
H3S3 H 0.8932 0.2926 0.6386 0.249 Uiso 1 1 calc R
C4S C 0.662(2) 0.2849(10) 0.8357(18) 0.256 Uani 1 1 d DU
H4S1 H 0.6153 0.3069 0.8253 0.383 Uiso 1 1 calc R
H4S2 H 0.6941 0.2835 0.8953 0.383 Uiso 1 1 calc R
H4S3 H 0.6378 0.2555 0.8160 0.383 Uiso 1 1 calc R
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'
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'
K K 0.2009 0.2494 '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'
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
O31A Gd1 O21A 82.96(17) . .
O31A Gd1 O11A 74.51(17) . .
O21A Gd1 O11A 81.79(17) . .
O31A Gd1 O11 145.43(17) . .
O21A Gd1 O11 89.73(16) . .
O11A Gd1 O11 71.01(16) . .
O31A Gd1 N32A 70.11(19) . .
O21A Gd1 N32A 110.30(19) . .
O11A Gd1 N32A 140.44(18) . .
O11 Gd1 N32A 142.97(18) . .
O31A Gd1 N12A 87.36(19) . .
O21A Gd1 N12A 154.05(18) . .
O11A Gd1 N12A 72.41(18) . .
O11 Gd1 N12A 84.68(18) . .
N32A Gd1 N12A 88.7(2) . .
O31A Gd1 N22A 131.74(18) . .
O21A Gd1 N22A 70.93(18) . .
O11A Gd1 N22A 136.72(17) . .
O11 Gd1 N22A 75.81(17) . .
N32A Gd1 N22A 81.69(19) . .
N12A Gd1 N22A 131.3(2) . .
O31A Gd1 N1A 129.50(19) . .
O21A Gd1 N1A 135.73(18) . .
O11A Gd1 N1A 130.50(18) . .
O11 Gd1 N1A 77.42(17) . .
N32A Gd1 N1A 66.4(2) . .
N12A Gd1 N1A 67.5(2) . .
N22A Gd1 N1A 64.9(2) . .
O31A Gd1 K1 45.34(13) . .
O21A Gd1 K1 49.13(12) . .
O11A Gd1 K1 49.07(12) . .
O11 Gd1 K1 106.42(12) . .
N32A Gd1 K1 110.23(15) . .
N12A Gd1 K1 108.50(15) . .
N22A Gd1 K1 119.68(14) . .
N1A Gd1 K1 174.43(14) . .
O21B Gd2 O11B 80.97(18) . .
O21B Gd2 O31B 75.92(18) . .
O11B Gd2 O31B 78.66(17) . .
O21B Gd2 O12 147.48(18) . .
O11B Gd2 O12 88.60(17) . .
O31B Gd2 O12 71.84(16) . .
O21B Gd2 N32B 92.43(18) . .
O11B Gd2 N32B 150.79(18) . .
O31B Gd2 N32B 72.14(18) . .
O12 Gd2 N32B 81.82(17) . .
O21B Gd2 N22B 70.8(2) . .
O11B Gd2 N22B 105.04(18) . .
O31B Gd2 N22B 145.27(18) . .
O12 Gd2 N22B 141.71(19) . .
N32B Gd2 N22B 99.41(18) . .
O21B Gd2 N12B 130.86(19) . .
O11B Gd2 N12B 71.97(18) . .
O31B Gd2 N12B 134.07(17) . .
O12 Gd2 N12B 72.91(17) . .
N32B Gd2 N12B 129.80(19) . .
N22B Gd2 N12B 77.62(19) . .
O21B Gd2 N1B 129.05(19) . .
O11B Gd2 N1B 137.38(18) . .
O31B Gd2 N1B 132.12(17) . .
O12 Gd2 N1B 78.08(18) . .
N32B Gd2 N1B 67.34(18) . .
N22B Gd2 N1B 67.61(19) . .
N12B Gd2 N1B 65.43(19) . .
O21B Gd2 K2 46.71(14) . .
O11B Gd2 K2 48.56(12) . .
O31B Gd2 K2 45.55(12) . .
O12 Gd2 K2 104.53(12) . .
N32B Gd2 K2 107.42(13) . .
N22B Gd2 K2 111.32(15) . .
N12B Gd2 K2 120.45(14) . .
N1B Gd2 K2 173.97(14) . .
O31A K1 O22A 111.17(16) . .
O31A K1 O32A 58.02(16) . .
O22A K1 O32A 139.46(17) . .
O31A K1 O12A 109.52(15) . .
O22A K1 O12A 120.12(16) . .
O32A K1 O12A 99.33(16) . .
O31A K1 O1N 146.8(2) . .
O22A K1 O1N 91.6(2) . .
O32A K1 O1N 88.9(2) . .
O12A K1 O1N 76.25(17) . .
O31A K1 O11A 60.42(14) . .
O22A K1 O11A 115.65(15) . .
O32A K1 O11A 93.38(16) . .
O12A K1 O11A 55.48(14) . .
O1N K1 O11A 131.41(17) . .
O31A K1 O21A 66.37(14) . .
O22A K1 O21A 56.36(15) . .
O32A K1 O21A 123.74(16) . .
O12A K1 O21A 106.46(15) . .
O1N K1 O21A 145.2(2) . .
O11A K1 O21A 64.62(14) . .
O31A K1 O3N 116.2(2) . .
O22A K1 O3N 78.47(19) . .
O32A K1 O3N 74.5(2) . .
O12A K1 O3N 118.54(19) . .
O1N K1 O3N 43.2(2) . .
O11A K1 O3N 165.88(19) . .
O21A K1 O3N 128.09(18) . .
O31A K1 O12 104.60(15) . .
O22A K1 O12 69.30(14) . .
O32A K1 O12 148.32(15) . .
O12A K1 O12 59.18(13) . .
O1N K1 O12 106.04(18) . .
O11A K1 O12 55.72(13) . .
O21A K1 O12 53.27(13) . .
O3N K1 O12 134.9(2) . .
O31A K1 Gd1 36.85(10) . .
O22A K1 Gd1 93.83(12) . .
O32A K1 Gd1 92.64(13) . .
O12A K1 Gd1 93.46(11) . .
O1N K1 Gd1 169.70(14) . .
O11A K1 Gd1 38.34(10) . .
O21A K1 Gd1 37.86(10) . .
O3N K1 Gd1 146.74(17) . .
O12 K1 Gd1 67.98(10) . .
O1OX K2 O12B 93.4(3) . .
O1OX K2 O31B 138.2(3) . .
O12B K2 O31B 119.36(16) . .
O1OX K2 O22B 81.5(3) . .
O12B K2 O22B 118.7(2) . .
O31B K2 O22B 101.64(18) . .
O1OX K2 O21B 138.7(2) . .
O12B K2 O21B 102.44(18) . .
O31B K2 O21B 62.65(16) . .
O22B K2 O21B 57.36(17) . .
O1OX K2 O32B 84.4(3) . .
O12B K2 O32B 123.64(18) . .
O31B K2 O32B 56.65(15) . .
O22B K2 O32B 116.62(19) . .
O21B K2 O32B 115.72(16) . .
O1OX K2 O11B 149.5(2) . .
O12B K2 O11B 57.52(15) . .
O31B K2 O11B 63.94(14) . .
O22B K2 O11B 118.89(19) . .
O21B K2 O11B 64.40(15) . .
O32B K2 O11B 103.36(15) . .
O1OX K2 O2OX 44.7(3) . .
O12B K2 O2OX 66.4(3) . .
O31B K2 O2OX 123.4(3) . .
O22B K2 O2OX 125.4(3) . .
O21B K2 O2OX 168.8(3) . .
O32B K2 O2OX 73.7(3) . .
O11B K2 O2OX 108.5(3) . .
O1OX K2 O11 115.0(2) . .
O12B K2 O11 73.82(16) . .
O31B K2 O11 58.38(14) . .
O22B K2 O11 159.75(17) . .
O21B K2 O11 105.99(14) . .
O32B K2 O11 57.26(14) . .
O11B K2 O11 52.07(13) . .
O2OX K2 O11 73.3(3) . .
O1OX K2 C1OX 6.6(3) . .
O12B K2 C1OX 93.0(3) . .
O31B K2 C1OX 134.4(3) . .
O22B K2 C1OX 87.5(2) . .
O21B K2 C1OX 144.8(2) . .
O32B K2 C1OX 79.1(2) . .
O11B K2 C1OX 146.7(2) . .
O2OX K2 C1OX 39.5(3) . .
O11 K2 C1OX 108.60(19) . .
O1OX K2 Gd2 173.0(2) . .
O12B K2 Gd2 93.28(13) . .
O31B K2 Gd2 37.91(10) . .
O22B K2 Gd2 93.53(15) . .
O21B K2 Gd2 37.17(10) . .
O32B K2 Gd2 93.56(12) . .
O11B K2 Gd2 37.50(10) . .
O2OX K2 Gd2 140.9(3) . .
O11 K2 Gd2 68.86(9) . .
C1OX K2 Gd2 172.2(2) . .
C11A N1A C21A 108.4(6) . .
C11A N1A C31A 108.4(6) . .
C21A N1A C31A 110.2(6) . .
C11A N1A Gd1 109.4(5) . .
C21A N1A Gd1 107.6(4) . .
C31A N1A Gd1 112.8(5) . .
C13A N12A C12A 116.6(7) . .
C13A N12A Gd1 128.2(5) . .
C12A N12A Gd1 114.9(5) . .
C23A N22A C22A 112.7(6) . .
C23A N22A Gd1 128.4(5) . .
C22A N22A Gd1 118.7(5) . .
C33A N32A C32A 114.4(6) . .
C33A N32A Gd1 132.4(5) . .
C32A N32A Gd1 113.1(4) . .
C11B N1B C21B 110.9(6) . .
C11B N1B C31B 107.2(6) . .
C21B N1B C31B 107.7(6) . .
C11B N1B Gd2 108.5(4) . .
C21B N1B Gd2 111.6(4) . .
C31B N1B Gd2 110.8(4) . .
C13B N12B C12B 113.5(6) . .
C13B N12B Gd2 127.8(5) . .
C12B N12B Gd2 118.7(4) . .
C23B N22B C22B 116.6(7) . .
C23B N22B Gd2 130.2(6) . .
C22B N22B Gd2 113.2(4) . .
C33B N32B C32B 114.4(6) . .
C33B N32B Gd2 130.8(5) . .
C32B N32B Gd2 114.7(4) . .
O1N N1N O2N 123.4(9) . .
O1N N1N O3N 117.8(9) . .
O2N N1N O3N 118.7(10) . .
Gd1 O11 K2 172.3(2) . .
Gd1 O11 H11A 103.3(18) . .
K2 O11 H11A 70.6(19) . .
Gd1 O11 H11B 106(2) . .
K2 O11 H11B 81.1(19) . .
H11A O11 H11B 109(4) . .
Gd2 O12 K1 174.8(2) . .
Gd2 O12 H12A 102.1(18) . .
K1 O12 H12A 83.1(18) . .
Gd2 O12 H12B 101.5(18) . .
K1 O12 H12B 78(2) . .
H12A O12 H12B 102(3) . .
C19A O11A Gd1 135.3(4) . .
C19A O11A K1 98.5(4) . .
Gd1 O11A K1 92.60(15) . .
C18A O12A C101 116.5(6) . .
C18A O12A K1 101.5(4) . .
C101 O12A K1 117.5(4) . .
C29A O21A Gd1 138.7(4) . .
C29A O21A K1 118.1(4) . .
Gd1 O21A K1 93.00(15) . .
C28A O22A C102 116.4(6) . .
C28A O22A K1 124.5(4) . .
C102 O22A K1 116.4(4) . .
C39A O31A Gd1 143.7(5) . .
C39A O31A K1 117.6(5) . .
Gd1 O31A K1 97.81(17) . .
C38A O32A C103 116.9(6) . .
C38A O32A K1 115.8(4) . .
C103 O32A K1 117.7(5) . .
C19B O11B Gd2 137.4(5) . .
C19B O11B K2 120.2(4) . .
Gd2 O11B K2 93.94(16) . .
C18B O12B C104 116.5(6) . .
C18B O12B K2 127.2(4) . .
C104 O12B K2 116.2(5) . .
C29B O21B Gd2 144.5(5) . .
C29B O21B K2 110.7(5) . .
Gd2 O21B K2 96.13(17) . .
C28B O22B C105 118.0(8) . .
C28B O22B K2 111.9(5) . .
C105 O22B K2 118.6(6) . .
C39B O31B Gd2 141.4(4) . .
C39B O31B K2 109.7(4) . .
Gd2 O31B K2 96.54(17) . .
C38B O32B C106 116.2(6) . .
C38B O32B K2 108.3(4) . .
C106 O32B K2 118.8(5) . .
N1N O1N K1 100.0(6) . .
N1N O3N K1 96.4(6) . .
C1OX O1OX C1OX 42.4(11) . 3_557
C1OX O1OX K2 154.7(12) . .
C1OX O1OX K2 115.0(7) 3_557 .
C1OX O2OX K2 98.8(10) 3_557 .
C1S O1S H1S 109.5 . .
C2S O2S H2S 109.5 . .
H1WA O1W H1WB 109.6 . .
C3S O2W H2W 109.5 . .
H3WA O3W H3WB 109.5 . .
C4S O4W H4W 109.5 . .
O12A C101 H10A 109.5 . .
O12A C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
O12A C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O22A C102 H10D 109.5 . .
O22A C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
O22A C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O32A C103 H10G 109.5 . .
O32A C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
O32A C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
O12B C104 H10J 109.5 . .
O12B C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
O12B C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
O22B C105 H10M 109.5 . .
O22B C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
O22B C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
O32B C106 H10P 109.5 . .
O32B C106 H10Q 109.5 . .
H10P C106 H10Q 109.5 . .
O32B C106 H10R 109.5 . .
H10P C106 H10R 109.5 . .
H10Q C106 H10R 109.5 . .
N1A C11A C12A 109.8(7) . .
N1A C11A H11C 109.7 . .
C12A C11A H11C 109.7 . .
N1A C11A H11D 109.7 . .
C12A C11A H11D 109.7 . .
H11C C11A H11D 108.2 . .
N12A C12A C11A 110.2(6) . .
N12A C12A H12C 109.6 . .
C11A C12A H12C 109.6 . .
N12A C12A H12D 109.6 . .
C11A C12A H12D 109.6 . .
H12C C12A H12D 108.1 . .
N12A C13A C14A 128.2(7) . .
N12A C13A H13A 115.9 . .
C14A C13A H13A 115.9 . .
C15A C14A C19A 119.0(8) . .
C15A C14A C13A 116.8(7) . .
C19A C14A C13A 124.0(7) . .
C16A C15A C14A 123.3(8) . .
C16A C15A H15A 118.3 . .
C14A C15A H15A 118.3 . .
C15A C16A C17A 119.3(7) . .
C15A C16A H16A 120.3 . .
C17A C16A H16A 120.3 . .
C18A C17A C16A 119.5(8) . .
C18A C17A H17A 120.2 . .
C16A C17A H17A 120.2 . .
C17A C18A O12A 123.3(7) . .
C17A C18A C19A 122.8(7) . .
O12A C18A C19A 113.9(6) . .
O11A C19A C18A 119.9(7) . .
O11A C19A C14A 124.0(7) . .
C18A C19A C14A 116.1(7) . .
N1A C21A C22A 110.4(6) . .
N1A C21A H21A 109.6 . .
C22A C21A H21A 109.6 . .
N1A C21A H21B 109.6 . .
C22A C21A H21B 109.6 . .
H21A C21A H21B 108.1 . .
N22A C22A C21A 111.2(6) . .
N22A C22A H22A 109.4 . .
C21A C22A H22A 109.4 . .
N22A C22A H22B 109.4 . .
C21A C22A H22B 109.4 . .
H22A C22A H22B 108.0 . .
N22A C23A C24A 128.8(7) . .
N22A C23A H23A 115.6 . .
C24A C23A H23A 115.6 . .
C25A C24A C23A 117.7(7) . .
C25A C24A C29A 119.0(7) . .
C23A C24A C29A 123.2(7) . .
C26A C25A C24A 122.4(8) . .
C26A C25A H25A 118.8 . .
C24A C25A H25A 118.8 . .
C25A C26A C27A 119.9(8) . .
C25A C26A H26A 120.1 . .
C27A C26A H26A 120.1 . .
C28A C27A C26A 118.6(8) . .
C28A C27A H27A 120.7 . .
C26A C27A H27A 120.7 . .
O22A C28A C27A 122.7(7) . .
O22A C28A C29A 113.7(6) . .
C27A C28A C29A 123.6(7) . .
O21A C29A C28A 121.1(7) . .
O21A C29A C24A 122.5(7) . .
C28A C29A C24A 116.5(7) . .
N1A C31A C32A 113.5(6) . .
N1A C31A H31A 108.9 . .
C32A C31A H31A 108.9 . .
N1A C31A H31B 108.9 . .
C32A C31A H31B 108.9 . .
H31A C31A H31B 107.7 . .
N32A C32A C31A 109.2(7) . .
N32A C32A H32A 109.8 . .
C31A C32A H32A 109.8 . .
N32A C32A H32B 109.8 . .
C31A C32A H32B 109.8 . .
H32A C32A H32B 108.3 . .
N32A C33A C34A 126.7(7) . .
N32A C33A H33A 116.6 . .
C34A C33A H33A 116.6 . .
C35A C34A C39A 120.7(7) . .
C35A C34A C33A 117.6(7) . .
C39A C34A C33A 121.7(6) . .
C36A C35A C34A 120.8(8) . .
C36A C35A H35A 119.6 . .
C34A C35A H35A 119.6 . .
C35A C36A C37A 119.9(8) . .
C35A C36A H36A 120.1 . .
C37A C36A H36A 120.1 . .
C38A C37A C36A 120.6(8) . .
C38A C37A H37A 119.7 . .
C36A C37A H37A 119.7 . .
C37A C38A O32A 124.6(7) . .
C37A C38A C39A 121.0(7) . .
O32A C38A C39A 114.3(6) . .
O31A C39A C34A 123.6(7) . .
O31A C39A C38A 119.4(7) . .
C34A C39A C38A 117.0(7) . .
N1B C11B C12B 111.9(6) . .
N1B C11B H11E 109.2 . .
C12B C11B H11E 109.2 . .
N1B C11B H11F 109.2 . .
C12B C11B H11F 109.2 . .
H11E C11B H11F 107.9 . .
N12B C12B C11B 111.9(6) . .
N12B C12B H12E 109.2 . .
C11B C12B H12E 109.2 . .
N12B C12B H12F 109.2 . .
C11B C12B H12F 109.2 . .
H12E C12B H12F 107.9 . .
N12B C13B C14B 128.3(7) . .
N12B C13B H13B 115.8 . .
C14B C13B H13B 115.8 . .
C19B C14B C15B 118.7(7) . .
C19B C14B C13B 124.1(6) . .
C15B C14B C13B 117.3(6) . .
C16B C15B C14B 122.6(7) . .
C16B C15B H15B 118.7 . .
C14B C15B H15B 118.7 . .
C15B C16B C17B 119.2(7) . .
C15B C16B H16B 120.4 . .
C17B C16B H16B 120.4 . .
C18B C17B C16B 120.2(8) . .
C18B C17B H17B 119.9 . .
C16B C17B H17B 119.9 . .
O12B C18B C17B 123.5(7) . .
O12B C18B C19B 115.9(6) . .
C17B C18B C19B 120.6(7) . .
O11B C19B C14B 122.7(7) . .
O11B C19B C18B 118.6(6) . .
C14B C19B C18B 118.7(6) . .
N1B C21B C22B 113.6(6) . .
N1B C21B H21C 108.9 . .
C22B C21B H21C 108.9 . .
N1B C21B H21D 108.9 . .
C22B C21B H21D 108.9 . .
H21C C21B H21D 107.7 . .
N22B C22B C21B 109.9(6) . .
N22B C22B H22C 109.7 . .
C21B C22B H22C 109.7 . .
N22B C22B H22D 109.7 . .
C21B C22B H22D 109.7 . .
H22C C22B H22D 108.2 . .
N22B C23B C24B 128.8(8) . .
N22B C23B H23B 115.6 . .
C24B C23B H23B 115.6 . .
C25B C24B C29B 120.6(9) . .
C25B C24B C23B 117.2(9) . .
C29B C24B C23B 122.2(7) . .
C26B C25B C24B 121.5(10) . .
C26B C25B H25B 119.3 . .
C24B C25B H25B 119.3 . .
C25B C26B C27B 119.2(9) . .
C25B C26B H26B 120.4 . .
C27B C26B H26B 120.4 . .
C28B C27B C26B 120.1(10) . .
C28B C27B H27B 120.0 . .
C26B C27B H27B 120.0 . .
O22B C28B C27B 123.5(9) . .
O22B C28B C29B 114.6(7) . .
C27B C28B C29B 121.8(10) . .
O21B C29B C24B 122.8(7) . .
O21B C29B C28B 120.4(8) . .
C24B C29B C28B 116.8(7) . .
N1B C31B C32B 110.1(6) . .
N1B C31B H31C 109.6 . .
C32B C31B H31C 109.6 . .
N1B C31B H31D 109.6 . .
C32B C31B H31D 109.6 . .
H31C C31B H31D 108.1 . .
N32B C32B C31B 108.2(6) . .
N32B C32B H32C 110.1 . .
C31B C32B H32C 110.1 . .
N32B C32B H32D 110.1 . .
C31B C32B H32D 110.1 . .
H32C C32B H32D 108.4 . .
N32B C33B C34B 127.1(7) . .
N32B C33B H33B 116.4 . .
C34B C33B H33B 116.4 . .
C39B C34B C35B 119.5(7) . .
C39B C34B C33B 124.9(7) . .
C35B C34B C33B 115.5(7) . .
C36B C35B C34B 122.1(7) . .
C36B C35B H35B 119.0 . .
C34B C35B H35B 119.0 . .
C35B C36B C37B 118.7(7) . .
C35B C36B H36B 120.7 . .
C37B C36B H36B 120.7 . .
C38B C37B C36B 120.4(7) . .
C38B C37B H37B 119.8 . .
C36B C37B H37B 119.8 . .
C37B C38B O32B 123.9(7) . .
C37B C38B C39B 122.6(7) . .
O32B C38B C39B 113.5(6) . .
O31B C39B C34B 123.4(7) . .
O31B C39B C38B 120.0(6) . .
C34B C39B C38B 116.6(6) . .
O1OX C1OX C1OX 101(2) . 3_557
O1OX C1OX O2OX 124.4(14) . 3_557
C1OX C1OX O2OX 135(2) 3_557 3_557
O1OX C1OX O1OX 137.6(11) . 3_557
C1OX C1OX O1OX 37.0(12) 3_557 3_557
O2OX C1OX O1OX 97.8(13) 3_557 3_557
O1OX C1OX K2 18.7(9) . .
C1OX C1OX K2 84.6(17) 3_557 .
O2OX C1OX K2 137.9(10) 3_557 .
O1OX C1OX K2 121.0(7) 3_557 .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O2S C2S H2SA 109.5 . .
O2S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
O2S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O2W C3S H3S1 109.5 . .
O2W C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
O2W C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
O4W C4S H4S1 109.5 . .
O4W C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
O4W C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O31A 2.291(5) .
Gd1 O21A 2.327(5) .
Gd1 O11A 2.350(5) .
Gd1 O11 2.443(5) .
Gd1 N32A 2.538(6) .
Gd1 N12A 2.542(6) .
Gd1 N22A 2.610(6) .
Gd1 N1A 2.687(7) .
Gd1 K1 3.7852(18) .
Gd2 O21B 2.296(5) .
Gd2 O11B 2.306(5) .
Gd2 O31B 2.337(5) .
Gd2 O12 2.469(5) .
Gd2 N32B 2.547(6) .
Gd2 N22B 2.566(6) .
Gd2 N12B 2.599(6) .
Gd2 N1B 2.647(6) .
Gd2 K2 3.7794(19) .
K1 O31A 2.717(6) .
K1 O22A 2.720(5) .
K1 O32A 2.751(6) .
K1 O12A 2.792(5) .
K1 O1N 2.824(7) .
K1 O11A 2.863(5) .
K1 O21A 2.866(5) .
K1 O3N 2.867(8) .
K1 O12 3.224(5) .
K2 O1OX 2.640(9) .
K2 O12B 2.661(6) .
K2 O31B 2.716(5) .
K2 O22B 2.752(6) .
K2 O21B 2.767(6) .
K2 O32B 2.805(6) .
K2 O11B 2.840(5) .
K2 O2OX 3.086(14) .
K2 O11 3.264(5) .
K2 C1OX 3.517(16) .
N1A C11A 1.486(10) .
N1A C21A 1.492(10) .
N1A C31A 1.493(10) .
N12A C13A 1.284(10) .
N12A C12A 1.476(10) .
N22A C23A 1.279(10) .
N22A C22A 1.493(10) .
N32A C33A 1.294(9) .
N32A C32A 1.468(10) .
N1B C11B 1.498(10) .
N1B C21B 1.500(9) .
N1B C31B 1.511(9) .
N12B C13B 1.280(10) .
N12B C12B 1.477(9) .
N22B C23B 1.280(10) .
N22B C22B 1.455(10) .
N32B C33B 1.294(9) .
N32B C32B 1.472(9) .
N1N O1N 1.196(10) .
N1N O2N 1.248(11) .
N1N O3N 1.251(10) .
O11 H11A 0.813(19) .
O11 H11B 0.80(2) .
O12 H12A 0.82(2) .
O12 H12B 0.83(2) .
O11A C19A 1.305(8) .
O12A C18A 1.380(9) .
O12A C101 1.419(9) .
O21A C29A 1.314(8) .
O22A C28A 1.372(9) .
O22A C102 1.442(9) .
O31A C39A 1.291(9) .
O32A C38A 1.369(9) .
O32A C103 1.411(9) .
O11B C19B 1.332(8) .
O12B C18B 1.369(9) .
O12B C104 1.437(11) .
O21B C29B 1.295(9) .
O22B C28B 1.354(11) .
O22B C105 1.418(11) .
O31B C39B 1.299(8) .
O32B C38B 1.368(9) .
O32B C106 1.419(9) .
O1OX C1OX 0.945(15) .
O1OX C1OX 1.543(16) 3_557
O2OX C1OX 1.396(16) 3_557
O1S C1S 1.441(13) .
O1S H1S 0.8200 .
O2S C2S 1.440(17) .
O2S H2S 0.8200 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W C3S 1.506(9) .
O2W H2W 0.8200 .
O3W H3WA 0.8499 .
O3W H3WB 0.8501 .
O4W C4S 1.489(10) .
O4W H4W 0.8200 .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C103 H10G 0.9600 .
C103 H10H 0.9600 .
C103 H10I 0.9600 .
C104 H10J 0.9600 .
C104 H10K 0.9600 .
C104 H10L 0.9600 .
C105 H10M 0.9600 .
C105 H10N 0.9600 .
C105 H10O 0.9600 .
C106 H10P 0.9600 .
C106 H10Q 0.9600 .
C106 H10R 0.9600 .
C11A C12A 1.525(11) .
C11A H11C 0.9700 .
C11A H11D 0.9700 .
C12A H12C 0.9700 .
C12A H12D 0.9700 .
C13A C14A 1.434(11) .
C13A H13A 0.9300 .
C14A C15A 1.412(11) .
C14A C19A 1.424(10) .
C15A C16A 1.329(12) .
C15A H15A 0.9300 .
C16A C17A 1.404(12) .
C16A H16A 0.9300 .
C17A C18A 1.376(10) .
C17A H17A 0.9300 .
C18A C19A 1.418(11) .
C21A C22A 1.526(12) .
C21A H21A 0.9700 .
C21A H21B 0.9700 .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C23A C24A 1.434(11) .
C23A H23A 0.9300 .
C24A C25A 1.418(10) .
C24A C29A 1.447(10) .
C25A C26A 1.348(12) .
C25A H25A 0.9300 .
C26A C27A 1.431(12) .
C26A H26A 0.9300 .
C27A C28A 1.380(11) .
C27A H27A 0.9300 .
C28A C29A 1.408(11) .
C31A C32A 1.533(11) .
C31A H31A 0.9700 .
C31A H31B 0.9700 .
C32A H32A 0.9700 .
C32A H32B 0.9700 .
C33A C34A 1.460(11) .
C33A H33A 0.9300 .
C34A C35A 1.406(10) .
C34A C39A 1.411(11) .
C35A C36A 1.375(12) .
C35A H35A 0.9300 .
C36A C37A 1.407(12) .
C36A H36A 0.9300 .
C37A C38A 1.368(11) .
C37A H37A 0.9300 .
C38A C39A 1.450(10) .
C11B C12B 1.506(11) .
C11B H11E 0.9700 .
C11B H11F 0.9700 .
C12B H12E 0.9700 .
C12B H12F 0.9700 .
C13B C14B 1.458(11) .
C13B H13B 0.9300 .
C14B C19B 1.393(10) .
C14B C15B 1.433(10) .
C15B C16B 1.334(11) .
C15B H15B 0.9300 .
C16B C17B 1.408(11) .
C16B H16B 0.9300 .
C17B C18B 1.395(10) .
C17B H17B 0.9300 .
C18B C19B 1.415(10) .
C21B C22B 1.515(11) .
C21B H21C 0.9700 .
C21B H21D 0.9700 .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C23B C24B 1.456(13) .
C23B H23B 0.9300 .
C24B C25B 1.410(11) .
C24B C29B 1.417(12) .
C25B C26B 1.356(14) .
C25B H25B 0.9300 .
C26B C27B 1.433(15) .
C26B H26B 0.9300 .
C27B C28B 1.368(12) .
C27B H27B 0.9300 .
C28B C29B 1.429(12) .
C31B C32B 1.524(11) .
C31B H31C 0.9700 .
C31B H31D 0.9700 .
C32B H32C 0.9700 .
C32B H32D 0.9700 .
C33B C34B 1.449(10) .
C33B H33B 0.9300 .
C34B C39B 1.408(10) .
C34B C35B 1.425(10) .
C35B C36B 1.361(11) .
C35B H35B 0.9300 .
C36B C37B 1.404(11) .
C36B H36B 0.9300 .
C37B C38B 1.364(10) .
C37B H37B 0.9300 .
C38B C39B 1.423(10) .
C1OX C1OX 1.06(2) 3_557
C1OX O2OX 1.396(16) 3_557
C1OX O1OX 1.543(16) 3_557
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
