# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_compound1
_audit_block_doi                 10.5517/ccx9mwp
_database_code_depnum_ccdc_archive 'CCDC 843413'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201200046 2012
_audit_update_record             
;
2011-09-07 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
#TrackingRef '- compound1.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H74 Gd2 N20 O47'
_chemical_formula_sum            'C66 H74 Gd2 N20 O47'
_chemical_formula_weight         2213.95

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.103(4)
_cell_length_b                   30.424(6)
_cell_length_c                   23.434(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 101.392(5)
_cell_angle_gamma                90.000
_cell_volume                     9158(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4432
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_process_details   'SADABS v2.10(Sheldrick, 2002)'

_exptl_special_details           
;
We have carried out absorption correction using empirical method in the SADABS
v2.10 package. Although the hygrogen atoms of the lattice waters OW1, OW2 and
OW3 could not be located, however its contribution have been given in both
the formula as well as in the formula weight.
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46632
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16077
_reflns_number_gt                12737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0698P)²+20.0399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16077
_refine_ls_number_parameters     1232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.14953(2) 0.230671(8) 0.271487(12) 0.01650(9) Uani 1 1 d . . .
Gd2 Gd -0.15218(2) 0.258308(8) 0.203412(12) 0.01652(9) Uani 1 1 d . . .
O1 O 0.0923(3) 0.22773(12) 0.36266(17) 0.0227(9) Uani 1 1 d . . .
O2 O -0.0434(3) 0.24378(12) 0.29406(17) 0.0203(8) Uani 1 1 d . . .
O3 O -0.4660(3) 0.25868(11) 0.68147(16) 0.0179(8) Uani 1 1 d . . .
O4 O -0.5812(3) 0.22641(13) 0.61350(17) 0.0249(9) Uani 1 1 d . . .
O5 O -0.3639(5) 0.2872(3) 0.3582(3) 0.084(2) Uani 1 1 d . . .
O6 O -0.3633(5) 0.2960(2) 0.4478(2) 0.0632(17) Uani 1 1 d . . .
O7 O -0.1231(4) 0.1756(2) 0.5649(2) 0.0614(16) Uani 1 1 d . . .
O8 O 0.0320(4) 0.1859(2) 0.5542(2) 0.0587(16) Uani 1 1 d . . .
O9 O -0.3022(4) 0.16125(15) 0.4452(2) 0.0439(13) Uani 1 1 d . . .
O10 O -0.4664(4) 0.17538(16) 0.4353(2) 0.0459(13) Uani 1 1 d . . .
O11 O -0.0822(4) 0.2807(2) 0.5741(3) 0.0632(16) Uani 1 1 d . . .
O12 O -0.1818(4) 0.33084(17) 0.5959(3) 0.0586(16) Uani 1 1 d . . .
O13 O 0.1113(3) 0.30693(12) 0.28463(18) 0.0251(9) Uani 1 1 d . . .
O14 O -0.0394(3) 0.32137(11) 0.22301(17) 0.0226(9) Uani 1 1 d . . .
O15 O 0.2524(3) 0.66398(12) 0.18296(17) 0.0244(9) Uani 1 1 d . . .
O16 O 0.2507(3) 0.67867(12) 0.27497(18) 0.0254(9) Uani 1 1 d . . .
O17 O -0.1295(3) 0.46841(13) 0.16616(19) 0.0315(10) Uani 1 1 d . . .
O18 O -0.0619(3) 0.52316(13) 0.2185(2) 0.0389(12) Uani 1 1 d . . .
O19 O 0.3594(4) 0.42344(15) 0.3255(3) 0.0525(15) Uani 1 1 d . . .
O20 O 0.3124(4) 0.49068(16) 0.3279(4) 0.088(3) Uani 1 1 d . . .
O21 O 0.0790(4) 0.50355(14) 0.3604(2) 0.0392(11) Uani 1 1 d . . .
O22 O 0.1308(6) 0.56685(18) 0.3935(2) 0.084(2) Uani 1 1 d . . .
O23 O 0.1810(4) 0.46549(14) 0.1630(2) 0.0396(11) Uani 1 1 d . . .
O24 O 0.1354(4) 0.51979(15) 0.1054(2) 0.0411(12) Uani 1 1 d . . .
O25 O 0.0429(3) 0.16615(11) 0.25259(18) 0.0227(9) Uani 1 1 d . . .
O26 O -0.1198(3) 0.18005(12) 0.20505(18) 0.0236(9) Uani 1 1 d . . .
O27 O -0.2414(3) -0.17612(12) 0.33111(17) 0.0239(9) Uani 1 1 d . . .
O28 O -0.2764(3) -0.18666(12) 0.23549(18) 0.0275(10) Uani 1 1 d . . .
O29 O 0.1226(4) 0.02020(15) 0.3329(2) 0.0441(12) Uani 1 1 d . . .
O30 O 0.0635(4) -0.03295(15) 0.2753(3) 0.0586(16) Uani 1 1 d . . .
O31 O -0.3673(4) 0.06384(15) 0.1744(3) 0.0552(16) Uani 1 1 d . . .
O32 O -0.3260(4) -0.00414(14) 0.1884(3) 0.0589(17) Uani 1 1 d . . .
O33 O -0.1709(4) 0.02350(13) 0.3452(2) 0.0376(11) Uani 1 1 d . . .
O34 O -0.1068(4) -0.02998(16) 0.4018(2) 0.0520(14) Uani 1 1 d . . .
O35 O -0.1039(6) -0.01754(16) 0.1390(3) 0.075(2) Uani 1 1 d . . .
O36 O -0.1420(10) -0.0812(2) 0.1138(3) 0.146(5) Uani 1 1 d . . .
O37 O 0.2981(3) 0.25735(13) 0.33503(19) 0.0276(10) Uani 1 1 d . . .
O38 O 0.2446(4) 0.27460(13) 0.21423(19) 0.0326(11) Uani 1 1 d . . .
O39 O -0.2733(4) 0.22828(14) 0.1258(2) 0.0356(11) Uani 1 1 d . . .
O40 O -0.2863(3) 0.22662(13) 0.2451(2) 0.0295(10) Uani 1 1 d . . .
O41 O -1.3791(4) 0.10723(16) 0.5363(2) 0.0487(13) Uani 1 1 d . . .
O42 O -1.1291(4) 0.13331(16) 0.3505(2) 0.0471(13) Uani 1 1 d . . .
O43 O -0.1608(7) 0.3450(3) 0.4495(5) 0.128(3) Uani 1 1 d . . .
O44 O -0.7632(3) 0.19280(15) 0.48612(19) 0.0357(11) Uani 1 1 d . . .
N1 N -0.3256(4) 0.28208(18) 0.4080(2) 0.0322(12) Uani 1 1 d . . .
N2 N -0.0604(4) 0.19162(19) 0.5387(2) 0.0335(13) Uani 1 1 d . . .
N3 N -0.3751(4) 0.17922(17) 0.4604(2) 0.0321(13) Uani 1 1 d . . .
N4 N -0.1686(4) 0.29550(19) 0.5777(2) 0.0353(13) Uani 1 1 d . . .
N5 N -0.0636(4) 0.48460(15) 0.2048(2) 0.0238(11) Uani 1 1 d . . .
N6 N 0.2933(4) 0.45264(17) 0.3156(3) 0.0395(15) Uani 1 1 d . . .
N7 N 0.1165(5) 0.53953(16) 0.3550(2) 0.0352(13) Uani 1 1 d . . .
N8 N 0.1607(4) 0.50407(15) 0.1541(2) 0.0256(11) Uani 1 1 d . . .
N9 N 0.0607(4) 0.00466(16) 0.2908(3) 0.0314(13) Uani 1 1 d . . .
N10 N -0.3040(4) 0.03469(17) 0.1896(3) 0.0379(14) Uani 1 1 d . . .
N11 N -0.1445(4) -0.01454(17) 0.3539(3) 0.0329(13) Uani 1 1 d . . .
N12 N -0.1348(5) -0.05281(17) 0.1482(2) 0.0386(14) Uani 1 1 d . . .
N13 N 0.3670(4) 0.29008(17) 0.4204(2) 0.0299(12) Uani 1 1 d . . .
N14 N 0.3553(5) 0.3300(2) 0.2045(3) 0.0442(16) Uani 1 1 d . . .
N15 N -0.3530(4) 0.19070(17) 0.0461(2) 0.0358(13) Uani 1 1 d . . .
N16 N -0.3899(4) 0.17315(18) 0.2682(3) 0.0437(15) Uani 1 1 d . . .
N17 N -1.3011(5) 0.0502(2) 0.4981(3) 0.0506(17) Uani 1 1 d . . .
N18 N -1.0091(4) 0.10745(17) 0.4267(3) 0.0385(14) Uani 1 1 d . . .
N19 N -0.0777(7) 0.4085(3) 0.4396(3) 0.070(2) Uani 1 1 d . . .
N20 N -0.6684(4) 0.13351(17) 0.5241(2) 0.0323(12) Uani 1 1 d . . .
C1 C -0.0027(4) 0.23583(16) 0.3466(2) 0.0183(12) Uani 1 1 d . . .
C2 C -0.0700(4) 0.23714(17) 0.3912(3) 0.0204(12) Uani 1 1 d . . .
C3 C -0.1660(4) 0.25757(17) 0.3798(3) 0.0208(12) Uani 1 1 d . . .
H3 H -0.1898 0.2711 0.3441 0.025 Uiso 1 1 calc R . .
C4 C -0.2266(5) 0.25774(19) 0.4220(3) 0.0231(13) Uani 1 1 d . . .
C5 C -0.1963(5) 0.23643(18) 0.4759(3) 0.0247(13) Uani 1 1 d . . .
C6 C -0.0991(5) 0.21663(19) 0.4856(3) 0.0251(13) Uani 1 1 d . . .
C7 C -0.0345(4) 0.21750(17) 0.4450(2) 0.0211(12) Uani 1 1 d . . .
H7 H 0.0316 0.2051 0.4538 0.025 Uiso 1 1 calc R . .
C8 C -0.2672(5) 0.23548(19) 0.5191(3) 0.0242(13) Uani 1 1 d . . .
C9 C -0.3546(5) 0.20884(19) 0.5108(3) 0.0256(13) Uani 1 1 d . . .
C10 C -0.4277(5) 0.21018(18) 0.5460(2) 0.0237(13) Uani 1 1 d . . .
H10 H -0.4858 0.1920 0.5386 0.028 Uiso 1 1 calc R . .
C11 C -0.4127(4) 0.23931(17) 0.5929(2) 0.0199(12) Uani 1 1 d . . .
C12 C -0.3285(5) 0.26683(18) 0.6023(3) 0.0254(13) Uani 1 1 d . . .
H12 H -0.3194 0.2869 0.6328 0.031 Uiso 1 1 calc R . .
C13 C -0.2567(5) 0.26464(19) 0.5660(3) 0.0269(14) Uani 1 1 d . . .
C14 C -0.4928(4) 0.24132(16) 0.6317(2) 0.0186(12) Uani 1 1 d . . .
C15 C 0.0439(4) 0.33192(17) 0.2564(2) 0.0187(12) Uani 1 1 d . . .
C16 C 0.0675(4) 0.38084(17) 0.2612(2) 0.0199(12) Uani 1 1 d . . .
C17 C -0.0067(5) 0.41082(17) 0.2343(2) 0.0217(12) Uani 1 1 d . . .
H17 H -0.0720 0.4013 0.2153 0.026 Uiso 1 1 calc R . .
C18 C 0.0178(4) 0.45498(17) 0.2362(3) 0.0202(12) Uani 1 1 d . . .
C19 C 0.1138(5) 0.47167(17) 0.2628(3) 0.0238(13) Uani 1 1 d . . .
C20 C 0.1860(5) 0.43998(18) 0.2893(3) 0.0256(13) Uani 1 1 d . . .
C21 C 0.1627(4) 0.39523(18) 0.2892(3) 0.0231(13) Uani 1 1 d . . .
H21 H 0.2119 0.3754 0.3082 0.028 Uiso 1 1 calc R . .
C22 C 0.1419(4) 0.51901(17) 0.2554(3) 0.0209(12) Uani 1 1 d . . .
C23 C 0.1443(4) 0.55128(18) 0.2991(3) 0.0233(13) Uani 1 1 d . . .
C24 C 0.1723(4) 0.59413(18) 0.2918(3) 0.0237(13) Uani 1 1 d . . .
H24 H 0.1746 0.6143 0.3219 0.028 Uiso 1 1 calc R . .
C25 C 0.1970(4) 0.60735(17) 0.2397(2) 0.0196(12) Uani 1 1 d . . .
C26 C 0.1903(4) 0.57756(18) 0.1947(3) 0.0220(12) Uani 1 1 d . . .
H26 H 0.2034 0.5864 0.1589 0.026 Uiso 1 1 calc R . .
C27 C 0.1640(4) 0.53413(18) 0.2035(3) 0.0210(12) Uani 1 1 d . . .
C28 C 0.2342(4) 0.65317(17) 0.2319(3) 0.0211(13) Uani 1 1 d . . .
C29 C -0.0473(5) 0.15556(17) 0.2296(3) 0.0224(13) Uani 1 1 d . . .
C30 C -0.0733(4) 0.10665(18) 0.2305(3) 0.0214(12) Uani 1 1 d . . .
C31 C 0.0022(5) 0.07764(17) 0.2568(3) 0.0240(13) Uani 1 1 d . . .
H31 H 0.0692 0.0875 0.2720 0.029 Uiso 1 1 calc R . .
C32 C -0.0225(5) 0.03356(18) 0.2604(3) 0.0251(13) Uani 1 1 d . . .
C33 C -0.1217(4) 0.01642(17) 0.2390(3) 0.0216(12) Uani 1 1 d . . .
C34 C -0.1950(4) 0.04753(18) 0.2137(3) 0.0258(13) Uani 1 1 d . . .
C35 C -0.1718(5) 0.09185(19) 0.2091(3) 0.0266(14) Uani 1 1 d . . .
H35 H -0.2232 0.1113 0.1916 0.032 Uiso 1 1 calc R . .
C36 C -0.1461(5) -0.03066(18) 0.2491(3) 0.0247(13) Uani 1 1 d . . .
C37 C -0.1584(4) -0.04528(18) 0.3033(3) 0.0239(13) Uani 1 1 d . . .
C38 C -0.1833(4) -0.08811(18) 0.3146(3) 0.0246(13) Uani 1 1 d . . .
H38 H -0.1876 -0.0965 0.3522 0.029 Uiso 1 1 calc R . .
C39 C -0.2017(4) -0.11838(17) 0.2699(3) 0.0218(13) Uani 1 1 d . . .
C40 C -0.1857(5) -0.10609(18) 0.2152(3) 0.0264(13) Uani 1 1 d . . .
H40 H -0.1953 -0.1263 0.1849 0.032 Uiso 1 1 calc R . .
C41 C -0.1554(5) -0.06369(19) 0.2063(3) 0.0282(14) Uani 1 1 d . . .
C42 C -0.2418(4) -0.16374(17) 0.2794(3) 0.0209(13) Uani 1 1 d . . .
C43 C 0.3224(5) 0.2571(2) 0.3888(3) 0.0297(15) Uani 1 1 d . . .
H43 H 0.3080 0.2318 0.4081 0.036 Uiso 1 1 calc R . .
C44 C 0.3888(5) 0.3311(2) 0.3926(3) 0.0374(16) Uani 1 1 d . . .
H44A H 0.3703 0.3279 0.3511 0.056 Uiso 1 1 calc R . .
H44B H 0.4617 0.3378 0.4036 0.056 Uiso 1 1 calc R . .
H44C H 0.3489 0.3545 0.4048 0.056 Uiso 1 1 calc R . .
C45 C 0.3921(6) 0.2886(3) 0.4837(3) 0.0426(17) Uani 1 1 d . . .
H45A H 0.3745 0.2602 0.4968 0.064 Uiso 1 1 calc R . .
H45B H 0.3531 0.3108 0.4992 0.064 Uiso 1 1 calc R . .
H45C H 0.4652 0.2938 0.4969 0.064 Uiso 1 1 calc R . .
C46 C 0.3256(6) 0.2934(3) 0.2232(3) 0.049(2) Uani 1 1 d . . .
H46 H 0.3778 0.2787 0.2489 0.058 Uiso 1 1 calc R . .
C47 C 0.2706(7) 0.3567(3) 0.1683(4) 0.067(3) Uani 1 1 d . . .
H47A H 0.2710 0.3522 0.1278 0.100 Uiso 1 1 calc R . .
H47B H 0.2818 0.3873 0.1776 0.100 Uiso 1 1 calc R . .
H47C H 0.2045 0.3478 0.1763 0.100 Uiso 1 1 calc R . .
C48 C 0.4508(10) 0.3494(4) 0.2146(5) 0.119(6) Uani 1 1 d . . .
H48A H 0.5025 0.3285 0.2319 0.179 Uiso 1 1 calc R . .
H48B H 0.4510 0.3738 0.2406 0.179 Uiso 1 1 calc R . .
H48C H 0.4662 0.3597 0.1785 0.179 Uiso 1 1 calc R . .
C49 C -0.3043(5) 0.2258(2) 0.0727(3) 0.0327(15) Uani 1 1 d . . .
H49 H -0.2933 0.2497 0.0500 0.039 Uiso 1 1 calc R . .
C50 C -0.3759(6) 0.1532(2) 0.0800(4) 0.053(2) Uani 1 1 d . . .
H50A H -0.3347 0.1285 0.0726 0.080 Uiso 1 1 calc R . .
H50B H -0.4484 0.1459 0.0690 0.080 Uiso 1 1 calc R . .
H50C H -0.3596 0.1604 0.1206 0.080 Uiso 1 1 calc R . .
C51 C -0.3842(6) 0.1894(3) -0.0171(3) 0.050(2) Uani 1 1 d . . .
H51A H -0.3704 0.2173 -0.0330 0.074 Uiso 1 1 calc R . .
H51B H -0.4572 0.1830 -0.0277 0.074 Uiso 1 1 calc R . .
H51C H -0.3454 0.1669 -0.0323 0.074 Uiso 1 1 calc R . .
C52 C -0.3001(5) 0.1913(2) 0.2685(3) 0.0284(14) Uani 1 1 d . . .
H52 H -0.2413 0.1765 0.2879 0.034 Uiso 1 1 calc R . .
C53 C -0.4018(6) 0.1319(2) 0.2978(3) 0.0436(18) Uani 1 1 d . . .
H53A H -0.3344 0.1209 0.3157 0.065 Uiso 1 1 calc R . .
H53B H -0.4364 0.1109 0.2700 0.065 Uiso 1 1 calc R . .
H53C H -0.4424 0.1368 0.3271 0.065 Uiso 1 1 calc R . .
C54 C -0.4831(8) 0.1929(5) 0.2356(9) 0.201(11) Uani 1 1 d . . .
H54A H -0.4649 0.2172 0.2134 0.201 Uiso 1 1 calc R . .
H54B H -0.5255 0.2032 0.2619 0.201 Uiso 1 1 calc R . .
H54C H -0.5212 0.1715 0.2097 0.201 Uiso 1 1 calc R . .
C55 C -1.3097(6) 0.0798(2) 0.5398(3) 0.0444(18) Uani 1 1 d . . .
H55 H -1.2591 0.0793 0.5737 0.053 Uiso 1 1 calc R . .
C56 C -1.3757(7) 0.0487(4) 0.4444(5) 0.090(4) Uani 1 1 d . . .
H56A H -1.4216 0.0242 0.4450 0.105 Uiso 1 1 calc R . .
H56B H -1.3400 0.0453 0.4126 0.105 Uiso 1 1 calc R . .
H56C H -1.4153 0.0754 0.4396 0.105 Uiso 1 1 calc R . .
C57 C -1.2221(8) 0.0165(3) 0.5088(4) 0.070(3) Uani 1 1 d . . .
H57A H -1.1795 0.0206 0.5467 0.105 Uiso 1 1 calc R . .
H57B H -1.1797 0.0183 0.4798 0.105 Uiso 1 1 calc R . .
H57C H -1.2548 -0.0119 0.5068 0.105 Uiso 1 1 calc R . .
C58 C -1.1057(6) 0.1155(2) 0.3978(3) 0.0408(18) Uani 1 1 d . . .
H58 H -1.1600 0.1067 0.4154 0.049 Uiso 1 1 calc R . .
C59 C -0.9897(9) 0.0850(3) 0.4821(4) 0.078(3) Uani 1 1 d . . .
H59A H -1.0516 0.0855 0.4983 0.107 Uiso 1 1 calc R . .
H59B H -0.9342 0.0994 0.5083 0.107 Uiso 1 1 calc R . .
H59C H -0.9706 0.0550 0.4767 0.107 Uiso 1 1 calc R . .
C60 C -0.9197(6) 0.1185(2) 0.4008(3) 0.0456(19) Uani 1 1 d . . .
H60A H -0.8835 0.0920 0.3944 0.068 Uiso 1 1 calc R . .
H60B H -0.8736 0.1375 0.4265 0.068 Uiso 1 1 calc R . .
H60C H -0.9433 0.1331 0.3642 0.068 Uiso 1 1 calc R . .
C61 C -0.1338(8) 0.3820(3) 0.4669(5) 0.072(3) Uani 1 1 d . . .
H61 H -0.1533 0.3921 0.5006 0.086 Uiso 1 1 calc R . .
C62 C -0.0413(17) 0.4495(5) 0.4647(7) 0.189(10) Uani 1 1 d . . .
H62A H -0.0602 0.4524 0.5020 0.190 Uiso 1 1 calc R . .
H62B H -0.0721 0.4729 0.4397 0.190 Uiso 1 1 calc R . .
H62C H 0.0331 0.4508 0.4693 0.190 Uiso 1 1 calc R . .
C63 C -0.0457(8) 0.3970(4) 0.3860(4) 0.077(3) Uani 1 1 d . . .
H63A H 0.0287 0.3941 0.3930 0.105 Uiso 1 1 calc R . .
H63B H -0.0674 0.4195 0.3575 0.105 Uiso 1 1 calc R . .
H63C H -0.0772 0.3695 0.3718 0.105 Uiso 1 1 calc R . .
C64 C -0.7271(5) 0.1693(2) 0.5271(3) 0.0303(14) Uani 1 1 d . . .
H64 H -0.7413 0.1767 0.5633 0.036 Uiso 1 1 calc R . .
C65 C -0.6471(6) 0.1176(2) 0.4692(3) 0.0402(17) Uani 1 1 d . . .
H65A H -0.6846 0.0907 0.4587 0.060 Uiso 1 1 calc R . .
H65B H -0.5738 0.1123 0.4732 0.060 Uiso 1 1 calc R . .
H65C H -0.6688 0.1392 0.4395 0.060 Uiso 1 1 calc R . .
C66 C -0.6233(7) 0.1082(2) 0.5754(3) 0.051(2) Uani 1 1 d . . .
H66A H -0.6381 0.1225 0.6094 0.076 Uiso 1 1 calc R . .
H66B H -0.5493 0.1063 0.5784 0.076 Uiso 1 1 calc R . .
H66C H -0.6527 0.0792 0.5723 0.076 Uiso 1 1 calc R . .
OW1 O 0.262(2) 0.4126(7) 0.4634(19) 0.64(4) Uani 1 1 d . . .
OW2 O -0.4452(15) 0.3955(11) 0.6105(8) 0.373(17) Uani 1 1 d . . .
OW3 O -0.411(2) 0.3990(9) 0.5386(9) 0.407(17) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O37 2.350(4) . ?
Gd1 O3 2.363(4) 4_665 ?
Gd1 O25 2.400(4) . ?
Gd1 O1 2.401(4) . ?
Gd1 O13 2.406(4) . ?
Gd1 O38 2.408(4) . ?
Gd1 O16 2.441(4) 2_545 ?
Gd1 O15 2.523(4) 2_545 ?
Gd1 O2 2.712(4) . ?
Gd1 C28 2.817(5) 2_545 ?
Gd1 C1 2.914(6) . ?
Gd1 Gd2 4.0483(14) . ?
Gd2 O39 2.349(4) . ?
Gd2 O2 2.354(4) . ?
Gd2 O40 2.378(4) . ?
Gd2 O14 2.410(4) . ?
Gd2 O26 2.418(4) . ?
Gd2 O27 2.477(4) 2_455 ?
Gd2 O28 2.502(4) 2_455 ?
Gd2 O4 2.509(4) 4_665 ?
Gd2 O3 2.642(4) 4_665 ?
Gd2 C42 2.818(5) 2_455 ?
Gd2 C14 2.928(6) 4_665 ?
O1 C1 1.253(7) . ?
O2 C1 1.264(7) . ?
O3 C14 1.265(7) . ?
O3 Gd1 2.363(4) 4_566 ?
O3 Gd2 2.642(4) 4_566 ?
O4 C14 1.239(7) . ?
O4 Gd2 2.509(4) 4_566 ?
O5 N1 1.186(7) . ?
O6 N1 1.215(7) . ?
O7 N2 1.219(7) . ?
O8 N2 1.206(7) . ?
O9 N3 1.214(7) . ?
O10 N3 1.230(7) . ?
O11 N4 1.237(7) . ?
O12 N4 1.181(7) . ?
O13 C15 1.251(7) . ?
O14 C15 1.253(7) . ?
O15 C28 1.261(7) . ?
O15 Gd1 2.523(4) 2 ?
O16 C28 1.257(7) . ?
O16 Gd1 2.441(4) 2 ?
O17 N5 1.225(6) . ?
O18 N5 1.215(6) . ?
O19 N6 1.230(7) . ?
O20 N6 1.207(7) . ?
O21 N7 1.216(6) . ?
O22 N7 1.214(7) . ?
O23 N8 1.213(6) . ?
O24 N8 1.221(6) . ?
O25 C29 1.240(7) . ?
O26 C29 1.254(7) . ?
O27 C42 1.269(7) . ?
O27 Gd2 2.477(4) 2_445 ?
O28 C42 1.251(7) . ?
O28 Gd2 2.502(4) 2_445 ?
O29 N9 1.241(7) . ?
O30 N9 1.204(7) . ?
O31 N10 1.218(7) . ?
O32 N10 1.215(7) . ?
O33 N11 1.214(7) . ?
O34 N11 1.226(7) . ?
O35 N12 1.181(7) . ?
O36 N12 1.174(8) . ?
O37 C43 1.237(8) . ?
O38 C46 1.186(8) . ?
O39 C49 1.233(8) . ?
O40 C52 1.234(7) . ?
O41 C55 1.225(8) . ?
O42 C58 1.217(8) . ?
O43 C61 1.226(11) . ?
O44 C64 1.216(7) . ?
N1 C4 1.473(8) . ?
N2 C6 1.461(8) . ?
N3 C9 1.468(8) . ?
N4 C13 1.471(8) . ?
N5 C18 1.477(7) . ?
N6 C20 1.471(8) . ?
N7 C23 1.473(8) . ?
N8 C27 1.470(7) . ?
N9 C32 1.471(7) . ?
N10 C34 1.481(8) . ?
N11 C37 1.493(8) . ?
N12 C41 1.475(8) . ?
N13 C43 1.315(8) . ?
N13 C45 1.456(8) . ?
N13 C44 1.462(8) . ?
N14 C46 1.288(9) . ?
N14 C48 1.360(11) . ?
N14 C47 1.496(11) . ?
N15 C49 1.333(8) . ?
N15 C50 1.455(9) . ?
N15 C51 1.458(9) . ?
N16 C52 1.299(8) . ?
N16 C54 1.439(12) . ?
N16 C53 1.455(8) . ?
N17 C55 1.348(9) . ?
N17 C56 1.433(11) . ?
N17 C57 1.445(10) . ?
N18 C58 1.335(9) . ?
N18 C59 1.446(10) . ?
N18 C60 1.461(9) . ?
N19 C61 1.336(11) . ?
N19 C62 1.420(13) . ?
N19 C63 1.444(11) . ?
N20 C64 1.343(8) . ?
N20 C66 1.450(8) . ?
N20 C65 1.452(8) . ?
C1 C2 1.495(8) . ?
C2 C3 1.381(8) . ?
C2 C7 1.389(8) . ?
C3 C4 1.386(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(8) . ?
C5 C6 1.386(9) . ?
C5 C8 1.502(8) . ?
C6 C7 1.394(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(8) . ?
C8 C13 1.399(8) . ?
C9 C10 1.383(8) . ?
C10 C11 1.395(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(8) . ?
C11 C14 1.519(8) . ?
C12 C13 1.388(9) . ?
C12 H12 0.9300 . ?
C14 Gd2 2.928(6) 4_566 ?
C15 C16 1.520(7) . ?
C16 C21 1.362(8) . ?
C16 C17 1.390(8) . ?
C17 C18 1.380(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(8) . ?
C19 C20 1.406(8) . ?
C19 C22 1.505(7) . ?
C20 C21 1.395(8) . ?
C21 H21 0.9300 . ?
C22 C27 1.384(8) . ?
C22 C23 1.414(8) . ?
C23 C24 1.374(8) . ?
C24 C25 1.383(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 C28 1.500(7) . ?
C26 C27 1.391(8) . ?
C26 H26 0.9300 . ?
C28 Gd1 2.817(5) 2 ?
C29 C30 1.528(7) . ?
C30 C35 1.366(8) . ?
C30 C31 1.377(8) . ?
C31 C32 1.386(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(8) . ?
C33 C34 1.395(8) . ?
C33 C36 1.497(7) . ?
C34 C35 1.391(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(8) . ?
C36 C41 1.409(8) . ?
C37 C38 1.381(8) . ?
C38 C39 1.379(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(8) . ?
C39 C42 1.508(7) . ?
C40 C41 1.378(8) . ?
C40 H40 0.9300 . ?
C42 Gd2 2.818(5) 2_445 ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9300 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O37 Gd1 O3 145.35(13) . 4_665 ?
O37 Gd1 O25 141.17(13) . . ?
O3 Gd1 O25 72.57(13) 4_665 . ?
O37 Gd1 O1 79.29(14) . . ?
O3 Gd1 O1 122.82(13) 4_665 . ?
O25 Gd1 O1 82.01(14) . . ?
O37 Gd1 O13 75.70(14) . . ?
O3 Gd1 O13 82.50(13) 4_665 . ?
O25 Gd1 O13 133.17(13) . . ?
O1 Gd1 O13 79.20(13) . . ?
O37 Gd1 O38 72.91(15) . . ?
O3 Gd1 O38 74.76(14) 4_665 . ?
O25 Gd1 O38 134.25(14) . . ?
O1 Gd1 O38 143.42(13) . . ?
O13 Gd1 O38 71.32(15) . . ?
O37 Gd1 O16 93.24(15) . 2_545 ?
O3 Gd1 O16 89.75(13) 4_665 2_545 ?
O25 Gd1 O16 74.42(13) . 2_545 ?
O1 Gd1 O16 131.40(13) . 2_545 ?
O13 Gd1 O16 145.61(14) . 2_545 ?
O38 Gd1 O16 74.31(14) . 2_545 ?
O37 Gd1 O15 73.77(13) . 2_545 ?
O3 Gd1 O15 132.13(12) 4_665 2_545 ?
O25 Gd1 O15 69.49(13) . 2_545 ?
O1 Gd1 O15 79.40(13) . 2_545 ?
O13 Gd1 O15 145.36(13) . 2_545 ?
O38 Gd1 O15 113.93(15) . 2_545 ?
O16 Gd1 O15 52.74(13) 2_545 2_545 ?
O37 Gd1 O2 120.88(13) . . ?
O3 Gd1 O2 72.35(12) 4_665 . ?
O25 Gd1 O2 67.97(12) . . ?
O1 Gd1 O2 50.61(12) . . ?
O13 Gd1 O2 66.92(12) . . ?
O38 Gd1 O2 129.18(14) . . ?
O16 Gd1 O2 141.64(12) 2_545 . ?
O15 Gd1 O2 116.88(12) 2_545 . ?
O37 Gd1 C28 85.53(15) . 2_545 ?
O3 Gd1 C28 110.12(15) 4_665 2_545 ?
O25 Gd1 C28 66.95(14) . 2_545 ?
O1 Gd1 C28 105.05(15) . 2_545 ?
O13 Gd1 C28 159.74(14) . 2_545 ?
O38 Gd1 C28 96.12(16) . 2_545 ?
O16 Gd1 C28 26.45(15) 2_545 2_545 ?
O15 Gd1 C28 26.59(15) 2_545 2_545 ?
O2 Gd1 C28 131.19(14) . 2_545 ?
O37 Gd1 C1 100.33(16) . . ?
O3 Gd1 C1 97.92(15) 4_665 . ?
O25 Gd1 C1 73.27(14) . . ?
O1 Gd1 C1 24.96(14) . . ?
O13 Gd1 C1 71.72(14) . . ?
O38 Gd1 C1 142.94(14) . . ?
O16 Gd1 C1 142.67(13) 2_545 . ?
O15 Gd1 C1 98.05(14) 2_545 . ?
O2 Gd1 C1 25.65(13) . . ?
C28 Gd1 C1 120.05(16) 2_545 . ?
O37 Gd1 Gd2 143.17(10) . . ?
O3 Gd1 Gd2 38.41(9) 4_665 . ?
O25 Gd1 Gd2 67.00(9) . . ?
O1 Gd1 Gd2 84.62(9) . . ?
O13 Gd1 Gd2 68.82(9) . . ?
O38 Gd1 Gd2 103.75(12) . . ?
O16 Gd1 Gd2 121.75(10) 2_545 . ?
O15 Gd1 Gd2 135.23(9) 2_545 . ?
O2 Gd1 Gd2 34.02(8) . . ?
C28 Gd1 Gd2 130.85(11) 2_545 . ?
C1 Gd1 Gd2 59.67(11) . . ?
O39 Gd2 O2 145.21(14) . . ?
O39 Gd2 O40 73.71(16) . . ?
O2 Gd2 O40 85.29(15) . . ?
O39 Gd2 O14 138.78(14) . . ?
O2 Gd2 O14 74.83(13) . . ?
O40 Gd2 O14 136.02(14) . . ?
O39 Gd2 O26 73.67(14) . . ?
O2 Gd2 O26 74.20(13) . . ?
O40 Gd2 O26 74.69(13) . . ?
O14 Gd2 O26 133.01(13) . . ?
O39 Gd2 O27 79.03(14) . 2_455 ?
O2 Gd2 O27 130.35(13) . 2_455 ?
O40 Gd2 O27 92.67(14) . 2_455 ?
O14 Gd2 O27 72.87(13) . 2_455 ?
O26 Gd2 O27 152.17(13) . 2_455 ?
O39 Gd2 O28 115.55(15) . 2_455 ?
O2 Gd2 O28 80.66(13) . 2_455 ?
O40 Gd2 O28 69.23(13) . 2_455 ?
O14 Gd2 O28 69.07(13) . 2_455 ?
O26 Gd2 O28 137.26(13) . 2_455 ?
O27 Gd2 O28 52.96(13) 2_455 2_455 ?
O39 Gd2 O4 74.20(15) . 4_665 ?
O2 Gd2 O4 122.26(13) . 4_665 ?
O40 Gd2 O4 147.90(15) . 4_665 ?
O14 Gd2 O4 72.40(13) . 4_665 ?
O26 Gd2 O4 95.90(13) . 4_665 ?
O27 Gd2 O4 81.64(13) 2_455 4_665 ?
O28 Gd2 O4 126.82(13) 2_455 4_665 ?
O39 Gd2 O3 106.37(14) . 4_665 ?
O2 Gd2 O3 73.80(12) . 4_665 ?
O40 Gd2 O3 141.89(12) . 4_665 ?
O14 Gd2 O3 68.77(12) . 4_665 ?
O26 Gd2 O3 69.17(12) . 4_665 ?
O27 Gd2 O3 125.18(12) 2_455 4_665 ?
O28 Gd2 O3 134.97(13) 2_455 4_665 ?
O4 Gd2 O3 50.44(12) 4_665 4_665 ?
O39 Gd2 C42 99.29(16) . 2_455 ?
O2 Gd2 C42 104.87(15) . 2_455 ?
O40 Gd2 C42 81.76(14) . 2_455 ?
O14 Gd2 C42 66.65(14) . 2_455 ?
O26 Gd2 C42 156.44(14) . 2_455 ?
O27 Gd2 C42 26.75(15) 2_455 2_455 ?
O28 Gd2 C42 26.34(15) 2_455 2_455 ?
O4 Gd2 C42 103.85(15) 4_665 2_455 ?
O3 Gd2 C42 133.88(13) 4_665 2_455 ?
O39 Gd2 C14 90.38(16) . 4_665 ?
O2 Gd2 C14 98.35(15) . 4_665 ?
O40 Gd2 C14 155.05(14) . 4_665 ?
O14 Gd2 C14 68.06(13) . 4_665 ?
O26 Gd2 C14 82.53(14) . 4_665 ?
O27 Gd2 C14 103.23(14) 2_455 4_665 ?
O28 Gd2 C14 135.71(13) 2_455 4_665 ?
O4 Gd2 C14 24.84(14) 4_665 4_665 ?
O3 Gd2 C14 25.60(13) 4_665 4_665 ?
C42 Gd2 C14 120.46(15) 2_455 4_665 ?
O39 Gd2 Gd1 133.00(11) . . ?
O2 Gd2 Gd1 40.13(9) . . ?
O40 Gd2 Gd1 119.83(11) . . ?
O14 Gd2 Gd1 64.92(9) . . ?
O26 Gd2 Gd1 68.56(9) . . ?
O27 Gd2 Gd1 137.65(9) 2_455 . ?
O28 Gd2 Gd1 111.11(10) 2_455 . ?
O4 Gd2 Gd1 82.79(9) 4_665 . ?
O3 Gd2 Gd1 33.76(8) 4_665 . ?
C42 Gd2 Gd1 126.10(11) 2_455 . ?
C14 Gd2 Gd1 58.35(11) 4_665 . ?
C1 O1 Gd1 101.1(3) . . ?
C1 O2 Gd2 167.9(4) . . ?
C1 O2 Gd1 86.1(3) . . ?
Gd2 O2 Gd1 105.85(14) . . ?
C14 O3 Gd1 153.2(3) . 4_566 ?
C14 O3 Gd2 89.9(3) . 4_566 ?
Gd1 O3 Gd2 107.83(14) 4_566 4_566 ?
C14 O4 Gd2 96.9(3) . 4_566 ?
C15 O13 Gd1 131.4(3) . . ?
C15 O14 Gd2 138.5(3) . . ?
C28 O15 Gd1 89.8(3) . 2 ?
C28 O16 Gd1 93.7(3) . 2 ?
C29 O25 Gd1 139.7(3) . . ?
C29 O26 Gd2 135.0(4) . . ?
C42 O27 Gd2 91.8(3) . 2_445 ?
C42 O28 Gd2 91.1(3) . 2_445 ?
C43 O37 Gd1 131.1(4) . . ?
C46 O38 Gd1 135.3(5) . . ?
C49 O39 Gd2 147.5(4) . . ?
C52 O40 Gd2 136.0(4) . . ?
O5 N1 O6 123.5(6) . . ?
O5 N1 C4 118.0(5) . . ?
O6 N1 C4 118.5(5) . . ?
O8 N2 O7 121.8(6) . . ?
O8 N2 C6 119.4(5) . . ?
O7 N2 C6 118.7(5) . . ?
O9 N3 O10 124.4(6) . . ?
O9 N3 C9 118.9(5) . . ?
O10 N3 C9 116.7(5) . . ?
O12 N4 O11 123.8(6) . . ?
O12 N4 C13 118.9(6) . . ?
O11 N4 C13 116.7(5) . . ?
O18 N5 O17 123.8(5) . . ?
O18 N5 C18 119.0(5) . . ?
O17 N5 C18 117.2(4) . . ?
O20 N6 O19 122.9(5) . . ?
O20 N6 C20 119.1(5) . . ?
O19 N6 C20 118.0(5) . . ?
O22 N7 O21 123.1(6) . . ?
O22 N7 C23 117.8(5) . . ?
O21 N7 C23 119.1(5) . . ?
O23 N8 O24 123.4(5) . . ?
O23 N8 C27 119.7(5) . . ?
O24 N8 C27 116.9(5) . . ?
O30 N9 O29 123.3(5) . . ?
O30 N9 C32 119.0(6) . . ?
O29 N9 C32 117.6(5) . . ?
O32 N10 O31 123.8(6) . . ?
O32 N10 C34 118.1(5) . . ?
O31 N10 C34 118.0(5) . . ?
O33 N11 O34 124.7(6) . . ?
O33 N11 C37 118.5(6) . . ?
O34 N11 C37 116.8(5) . . ?
O36 N12 O35 121.8(6) . . ?
O36 N12 C41 117.7(5) . . ?
O35 N12 C41 120.3(5) . . ?
C43 N13 C45 122.5(5) . . ?
C43 N13 C44 120.3(5) . . ?
C45 N13 C44 117.1(5) . . ?
C46 N14 C48 130.3(9) . . ?
C46 N14 C47 115.0(7) . . ?
C48 N14 C47 114.7(9) . . ?
C49 N15 C50 120.2(6) . . ?
C49 N15 C51 120.7(6) . . ?
C50 N15 C51 119.1(6) . . ?
C52 N16 C54 119.9(7) . . ?
C52 N16 C53 123.1(6) . . ?
C54 N16 C53 117.0(7) . . ?
C55 N17 C56 121.2(7) . . ?
C55 N17 C57 120.6(8) . . ?
C56 N17 C57 117.9(7) . . ?
C58 N18 C59 121.5(7) . . ?
C58 N18 C60 120.3(6) . . ?
C59 N18 C60 118.0(7) . . ?
C61 N19 C62 120.3(9) . . ?
C61 N19 C63 123.4(8) . . ?
C62 N19 C63 116.2(9) . . ?
C64 N20 C66 122.0(6) . . ?
C64 N20 C65 121.9(5) . . ?
C66 N20 C65 116.0(6) . . ?
O1 C1 O2 122.2(5) . . ?
O1 C1 C2 118.9(5) . . ?
O2 C1 C2 118.9(5) . . ?
O1 C1 Gd1 54.0(3) . . ?
O2 C1 Gd1 68.2(3) . . ?
C2 C1 Gd1 172.9(4) . . ?
C3 C2 C7 119.9(5) . . ?
C3 C2 C1 121.1(5) . . ?
C7 C2 C1 119.0(5) . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 122.7(5) . . ?
C3 C4 N1 116.4(5) . . ?
C5 C4 N1 120.9(5) . . ?
C6 C5 C4 115.8(5) . . ?
C6 C5 C8 123.4(6) . . ?
C4 C5 C8 120.8(5) . . ?
C5 C6 C7 122.8(6) . . ?
C5 C6 N2 121.3(5) . . ?
C7 C6 N2 115.8(5) . . ?
C2 C7 C6 119.2(5) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C13 115.5(5) . . ?
C9 C8 C5 121.4(5) . . ?
C13 C8 C5 122.7(5) . . ?
C10 C9 C8 123.4(6) . . ?
C10 C9 N3 117.4(5) . . ?
C8 C9 N3 119.1(5) . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 C14 120.7(5) . . ?
C10 C11 C14 119.4(5) . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 122.6(5) . . ?
C12 C13 N4 117.2(5) . . ?
C8 C13 N4 120.2(5) . . ?
O4 C14 O3 122.7(5) . . ?
O4 C14 C11 119.3(5) . . ?
O3 C14 C11 118.0(5) . . ?
O4 C14 Gd2 58.3(3) . 4_566 ?
O3 C14 Gd2 64.5(3) . 4_566 ?
C11 C14 Gd2 177.3(4) . 4_566 ?
O13 C15 O14 127.7(5) . . ?
O13 C15 C16 116.4(5) . . ?
O14 C15 C16 115.9(5) . . ?
C21 C16 C17 120.0(5) . . ?
C21 C16 C15 120.3(5) . . ?
C17 C16 C15 119.7(5) . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 123.8(5) . . ?
C17 C18 N5 115.9(5) . . ?
C19 C18 N5 120.2(5) . . ?
C18 C19 C20 114.8(5) . . ?
C18 C19 C22 121.3(5) . . ?
C20 C19 C22 123.3(5) . . ?
C21 C20 C19 122.7(5) . . ?
C21 C20 N6 116.6(5) . . ?
C19 C20 N6 120.6(5) . . ?
C16 C21 C20 119.6(5) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C27 C22 C23 115.3(5) . . ?
C27 C22 C19 121.2(5) . . ?
C23 C22 C19 123.6(5) . . ?
C24 C23 C22 122.5(6) . . ?
C24 C23 N7 117.4(5) . . ?
C22 C23 N7 120.1(5) . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 C28 119.4(5) . . ?
C24 C25 C28 121.0(5) . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 123.2(5) . . ?
C22 C27 N8 120.5(5) . . ?
C26 C27 N8 116.4(5) . . ?
O16 C28 O15 122.4(5) . . ?
O16 C28 C25 119.0(5) . . ?
O15 C28 C25 118.5(5) . . ?
O16 C28 Gd1 59.9(3) . 2 ?
O15 C28 Gd1 63.6(3) . 2 ?
C25 C28 Gd1 166.5(4) . 2 ?
O25 C29 O26 128.0(5) . . ?
O25 C29 C30 116.3(5) . . ?
O26 C29 C30 115.7(5) . . ?
C35 C30 C31 119.7(5) . . ?
C35 C30 C29 120.9(5) . . ?
C31 C30 C29 119.2(5) . . ?
C30 C31 C32 119.5(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 123.4(5) . . ?
C31 C32 N9 116.7(5) . . ?
C33 C32 N9 119.9(5) . . ?
C34 C33 C32 114.4(5) . . ?
C34 C33 C36 124.5(5) . . ?
C32 C33 C36 120.8(5) . . ?
C35 C34 C33 123.2(5) . . ?
C35 C34 N10 115.8(5) . . ?
C33 C34 N10 121.0(5) . . ?
C30 C35 C34 119.7(5) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C41 114.5(5) . . ?
C37 C36 C33 121.3(5) . . ?
C41 C36 C33 124.1(5) . . ?
C38 C37 C36 123.5(5) . . ?
C38 C37 N11 115.9(5) . . ?
C36 C37 N11 120.6(5) . . ?
C39 C38 C37 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.0(5) . . ?
C38 C39 C42 120.9(5) . . ?
C40 C39 C42 120.1(5) . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C36 123.1(6) . . ?
C40 C41 N12 117.4(5) . . ?
C36 C41 N12 119.4(5) . . ?
O28 C42 O27 123.5(5) . . ?
O28 C42 C39 118.0(5) . . ?
O27 C42 C39 118.4(5) . . ?
O28 C42 Gd2 62.6(3) . 2_445 ?
O27 C42 Gd2 61.5(3) . 2_445 ?
C39 C42 Gd2 170.7(4) . 2_445 ?
O37 C43 N13 124.4(6) . . ?
O37 C43 H43 117.8 . . ?
N13 C43 H43 117.8 . . ?
N13 C44 H44A 109.5 . . ?
N13 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N13 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 C45 H45A 109.5 . . ?
N13 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N13 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O38 C46 N14 132.6(9) . . ?
O38 C46 H46 113.7 . . ?
N14 C46 H46 113.7 . . ?
N14 C47 H47A 109.5 . . ?
N14 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N14 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N14 C48 H48A 109.5 . . ?
N14 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N14 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O39 C49 N15 123.6(6) . . ?
O39 C49 H49 118.2 . . ?
N15 C49 H49 118.2 . . ?
N15 C50 H50A 109.5 . . ?
N15 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N15 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N15 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O40 C52 N16 125.4(6) . . ?
O40 C52 H52 117.3 . . ?
N16 C52 H52 117.3 . . ?
N16 C53 H53A 109.5 . . ?
N16 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N16 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N16 C54 H54A 109.5 . . ?
N16 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N16 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O41 C55 N17 125.0(8) . . ?
O41 C55 H55 117.5 . . ?
N17 C55 H55 117.5 . . ?
N17 C56 H56A 109.5 . . ?
N17 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N17 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N17 C57 H57A 109.5 . . ?
N17 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N17 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O42 C58 N18 125.9(7) . . ?
O42 C58 H58 117.0 . . ?
N18 C58 H58 117.0 . . ?
N18 C59 H59A 109.5 . . ?
N18 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N18 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N18 C60 H60A 109.5 . . ?
N18 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N18 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O43 C61 N19 123.1(10) . . ?
O43 C61 H61 118.5 . . ?
N19 C61 H61 118.5 . . ?
N19 C62 H62A 109.5 . . ?
N19 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N19 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N19 C63 H63A 109.5 . . ?
N19 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N19 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O44 C64 N20 124.9(6) . . ?
O44 C64 H64 117.5 . . ?
N20 C64 H64 117.5 . . ?
N20 C65 H65A 109.5 . . ?
N20 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N20 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N20 C66 H66A 109.5 . . ?
N20 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N20 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O37 Gd1 Gd2 O39 167.1(2) . . . . ?
O3 Gd1 Gd2 O39 45.4(2) 4_665 . . . ?
O25 Gd1 Gd2 O39 -45.21(19) . . . . ?
O1 Gd1 Gd2 O39 -128.80(18) . . . . ?
O13 Gd1 Gd2 O39 150.72(19) . . . . ?
O38 Gd1 Gd2 O39 87.36(19) . . . . ?
O16 Gd1 Gd2 O39 7.50(19) 2_545 . . . ?
O15 Gd1 Gd2 O39 -59.7(2) 2_545 . . . ?
O2 Gd1 Gd2 O39 -129.5(2) . . . . ?
C28 Gd1 Gd2 O39 -23.5(2) 2_545 . . . ?
C1 Gd1 Gd2 O39 -128.67(19) . . . . ?
O37 Gd1 Gd2 O2 -63.4(2) . . . . ?
O3 Gd1 Gd2 O2 174.95(19) 4_665 . . . ?
O25 Gd1 Gd2 O2 84.29(17) . . . . ?
O1 Gd1 Gd2 O2 0.71(16) . . . . ?
O13 Gd1 Gd2 O2 -79.78(17) . . . . ?
O38 Gd1 Gd2 O2 -143.13(17) . . . . ?
O16 Gd1 Gd2 O2 137.00(17) 2_545 . . . ?
O15 Gd1 Gd2 O2 69.78(19) 2_545 . . . ?
C28 Gd1 Gd2 O2 106.0(2) 2_545 . . . ?
C1 Gd1 Gd2 O2 0.84(18) . . . . ?
O37 Gd1 Gd2 O40 -97.6(2) . . . . ?
O3 Gd1 Gd2 O40 140.75(18) 4_665 . . . ?
O25 Gd1 Gd2 O40 50.09(16) . . . . ?
O1 Gd1 Gd2 O40 -33.50(15) . . . . ?
O13 Gd1 Gd2 O40 -113.98(16) . . . . ?
O38 Gd1 Gd2 O40 -177.33(15) . . . . ?
O16 Gd1 Gd2 O40 102.80(16) 2_545 . . . ?
O15 Gd1 Gd2 O40 35.58(17) 2_545 . . . ?
O2 Gd1 Gd2 O40 -34.20(18) . . . . ?
C28 Gd1 Gd2 O40 71.8(2) 2_545 . . . ?
C1 Gd1 Gd2 O40 -33.36(16) . . . . ?
O37 Gd1 Gd2 O14 32.8(2) . . . . ?
O3 Gd1 Gd2 O14 -88.90(17) 4_665 . . . ?
O25 Gd1 Gd2 O14 -179.56(15) . . . . ?
O1 Gd1 Gd2 O14 96.85(14) . . . . ?
O13 Gd1 Gd2 O14 16.37(15) . . . . ?
O38 Gd1 Gd2 O14 -46.99(15) . . . . ?
O16 Gd1 Gd2 O14 -126.85(15) 2_545 . . . ?
O15 Gd1 Gd2 O14 165.92(16) 2_545 . . . ?
O2 Gd1 Gd2 O14 96.15(17) . . . . ?
C28 Gd1 Gd2 O14 -157.88(19) 2_545 . . . ?
C1 Gd1 Gd2 O14 96.98(16) . . . . ?
O37 Gd1 Gd2 O26 -154.1(2) . . . . ?
O3 Gd1 Gd2 O26 84.27(17) 4_665 . . . ?
O25 Gd1 Gd2 O26 -6.39(15) . . . . ?
O1 Gd1 Gd2 O26 -89.98(14) . . . . ?
O13 Gd1 Gd2 O26 -170.46(14) . . . . ?
O38 Gd1 Gd2 O26 126.18(15) . . . . ?
O16 Gd1 Gd2 O26 46.32(15) 2_545 . . . ?
O15 Gd1 Gd2 O26 -20.91(16) 2_545 . . . ?
O2 Gd1 Gd2 O26 -90.68(17) . . . . ?
C28 Gd1 Gd2 O26 15.29(19) 2_545 . . . ?
C1 Gd1 Gd2 O26 -89.85(15) . . . . ?
O37 Gd1 Gd2 O27 37.5(2) . . . 2_455 ?
O3 Gd1 Gd2 O27 -84.12(19) 4_665 . . 2_455 ?
O25 Gd1 Gd2 O27 -174.78(18) . . . 2_455 ?
O1 Gd1 Gd2 O27 101.64(16) . . . 2_455 ?
O13 Gd1 Gd2 O27 21.15(17) . . . 2_455 ?
O38 Gd1 Gd2 O27 -42.20(17) . . . 2_455 ?
O16 Gd1 Gd2 O27 -122.06(17) 2_545 . . 2_455 ?
O15 Gd1 Gd2 O27 170.71(19) 2_545 . . 2_455 ?
O2 Gd1 Gd2 O27 100.93(19) . . . 2_455 ?
C28 Gd1 Gd2 O27 -153.1(2) 2_545 . . 2_455 ?
C1 Gd1 Gd2 O27 101.77(18) . . . 2_455 ?
O37 Gd1 Gd2 O28 -20.1(2) . . . 2_455 ?
O3 Gd1 Gd2 O28 -141.77(17) 4_665 . . 2_455 ?
O25 Gd1 Gd2 O28 127.57(14) . . . 2_455 ?
O1 Gd1 Gd2 O28 43.98(13) . . . 2_455 ?
O13 Gd1 Gd2 O28 -36.50(14) . . . 2_455 ?
O38 Gd1 Gd2 O28 -99.86(14) . . . 2_455 ?
O16 Gd1 Gd2 O28 -179.72(14) 2_545 . . 2_455 ?
O15 Gd1 Gd2 O28 113.05(16) 2_545 . . 2_455 ?
O2 Gd1 Gd2 O28 43.28(16) . . . 2_455 ?
C28 Gd1 Gd2 O28 149.25(19) 2_545 . . 2_455 ?
C1 Gd1 Gd2 O28 44.11(15) . . . 2_455 ?
O37 Gd1 Gd2 O4 106.7(2) . . . 4_665 ?
O3 Gd1 Gd2 O4 -15.00(16) 4_665 . . 4_665 ?
O25 Gd1 Gd2 O4 -105.66(14) . . . 4_665 ?
O1 Gd1 Gd2 O4 170.76(13) . . . 4_665 ?
O13 Gd1 Gd2 O4 90.27(14) . . . 4_665 ?
O38 Gd1 Gd2 O4 26.92(14) . . . 4_665 ?
O16 Gd1 Gd2 O4 -52.95(14) 2_545 . . 4_665 ?
O15 Gd1 Gd2 O4 -120.17(16) 2_545 . . 4_665 ?
O2 Gd1 Gd2 O4 170.05(16) . . . 4_665 ?
C28 Gd1 Gd2 O4 -83.98(19) 2_545 . . 4_665 ?
C1 Gd1 Gd2 O4 170.89(15) . . . 4_665 ?
O37 Gd1 Gd2 O3 121.7(2) . . . 4_665 ?
O25 Gd1 Gd2 O3 -90.66(17) . . . 4_665 ?
O1 Gd1 Gd2 O3 -174.25(16) . . . 4_665 ?
O13 Gd1 Gd2 O3 105.27(17) . . . 4_665 ?
O38 Gd1 Gd2 O3 41.92(17) . . . 4_665 ?
O16 Gd1 Gd2 O3 -37.95(17) 2_545 . . 4_665 ?
O15 Gd1 Gd2 O3 -105.17(19) 2_545 . . 4_665 ?
O2 Gd1 Gd2 O3 -174.95(19) . . . 4_665 ?
C28 Gd1 Gd2 O3 -69.0(2) 2_545 . . 4_665 ?
C1 Gd1 Gd2 O3 -174.11(17) . . . 4_665 ?
O37 Gd1 Gd2 C42 4.8(2) . . . 2_455 ?
O3 Gd1 Gd2 C42 -116.9(2) 4_665 . . 2_455 ?
O25 Gd1 Gd2 C42 152.43(18) . . . 2_455 ?
O1 Gd1 Gd2 C42 68.84(17) . . . 2_455 ?
O13 Gd1 Gd2 C42 -11.64(18) . . . 2_455 ?
O38 Gd1 Gd2 C42 -75.00(18) . . . 2_455 ?
O16 Gd1 Gd2 C42 -154.86(18) 2_545 . . 2_455 ?
O15 Gd1 Gd2 C42 137.9(2) 2_545 . . 2_455 ?
O2 Gd1 Gd2 C42 68.1(2) . . . 2_455 ?
C28 Gd1 Gd2 C42 174.1(2) 2_545 . . 2_455 ?
C1 Gd1 Gd2 C42 68.97(19) . . . 2_455 ?
O37 Gd1 Gd2 C14 111.5(2) . . . 4_665 ?
O3 Gd1 Gd2 C14 -10.21(18) 4_665 . . 4_665 ?
O25 Gd1 Gd2 C14 -100.87(16) . . . 4_665 ?
O1 Gd1 Gd2 C14 175.55(14) . . . 4_665 ?
O13 Gd1 Gd2 C14 95.06(16) . . . 4_665 ?
O38 Gd1 Gd2 C14 31.71(15) . . . 4_665 ?
O16 Gd1 Gd2 C14 -48.16(15) 2_545 . . 4_665 ?
O15 Gd1 Gd2 C14 -115.38(17) 2_545 . . 4_665 ?
O2 Gd1 Gd2 C14 174.84(18) . . . 4_665 ?
C28 Gd1 Gd2 C14 -79.2(2) 2_545 . . 4_665 ?
C1 Gd1 Gd2 C14 175.68(16) . . . 4_665 ?
O37 Gd1 O1 C1 147.0(3) . . . . ?
O3 Gd1 O1 C1 -4.0(4) 4_665 . . . ?
O25 Gd1 O1 C1 -67.2(3) . . . . ?
O13 Gd1 O1 C1 69.7(3) . . . . ?
O38 Gd1 O1 C1 106.2(4) . . . . ?
O16 Gd1 O1 C1 -128.2(3) 2_545 . . . ?
O15 Gd1 O1 C1 -137.7(3) 2_545 . . . ?
O2 Gd1 O1 C1 0.8(3) . . . . ?
C28 Gd1 O1 C1 -130.7(3) 2_545 . . . ?
Gd2 Gd1 O1 C1 0.3(3) . . . . ?
O39 Gd2 O2 C1 -73.6(17) . . . . ?
O40 Gd2 O2 C1 -21.3(16) . . . . ?
O14 Gd2 O2 C1 119.1(16) . . . . ?
O26 Gd2 O2 C1 -96.7(16) . . . . ?
O27 Gd2 O2 C1 68.2(16) 2_455 . . . ?
O28 Gd2 O2 C1 48.4(16) 2_455 . . . ?
O4 Gd2 O2 C1 176.3(16) 4_665 . . . ?
O3 Gd2 O2 C1 -169.1(16) 4_665 . . . ?
C42 Gd2 O2 C1 58.9(16) 2_455 . . . ?
C14 Gd2 O2 C1 -176.5(16) 4_665 . . . ?
Gd1 Gd2 O2 C1 -172.0(17) . . . . ?
O39 Gd2 O2 Gd1 98.4(3) . . . . ?
O40 Gd2 O2 Gd1 150.71(15) . . . . ?
O14 Gd2 O2 Gd1 -68.91(14) . . . . ?
O26 Gd2 O2 Gd1 75.31(14) . . . . ?
O27 Gd2 O2 Gd1 -119.79(15) 2_455 . . . ?
O28 Gd2 O2 Gd1 -139.60(15) 2_455 . . . ?
O4 Gd2 O2 Gd1 -11.70(19) 4_665 . . . ?
O3 Gd2 O2 Gd1 2.92(11) 4_665 . . . ?
C42 Gd2 O2 Gd1 -129.12(14) 2_455 . . . ?
C14 Gd2 O2 Gd1 -4.44(15) 4_665 . . . ?
O37 Gd1 O2 C1 -40.3(3) . . . . ?
O3 Gd1 O2 C1 175.0(3) 4_665 . . . ?
O25 Gd1 O2 C1 97.2(3) . . . . ?
O1 Gd1 O2 C1 -0.8(3) . . . . ?
O13 Gd1 O2 C1 -95.7(3) . . . . ?
O38 Gd1 O2 C1 -132.9(3) . . . . ?
O16 Gd1 O2 C1 109.2(3) 2_545 . . . ?
O15 Gd1 O2 C1 46.1(3) 2_545 . . . ?
C28 Gd1 O2 C1 73.4(3) 2_545 . . . ?
Gd2 Gd1 O2 C1 178.3(4) . . . . ?
O37 Gd1 O2 Gd2 141.36(14) . . . . ?
O3 Gd1 O2 Gd2 -3.29(12) 4_665 . . . ?
O25 Gd1 O2 Gd2 -81.15(15) . . . . ?
O1 Gd1 O2 Gd2 -179.1(2) . . . . ?
O13 Gd1 O2 Gd2 85.95(15) . . . . ?
O38 Gd1 O2 Gd2 48.7(2) . . . . ?
O16 Gd1 O2 Gd2 -69.1(2) 2_545 . . . ?
O15 Gd1 O2 Gd2 -132.19(13) 2_545 . . . ?
C28 Gd1 O2 Gd2 -104.9(2) 2_545 . . . ?
C1 Gd1 O2 Gd2 -178.3(4) . . . . ?
O37 Gd1 O13 C15 164.0(5) . . . . ?
O3 Gd1 O13 C15 11.2(5) 4_665 . . . ?
O25 Gd1 O13 C15 -46.3(6) . . . . ?
O1 Gd1 O13 C15 -114.4(5) . . . . ?
O38 Gd1 O13 C15 87.5(5) . . . . ?
O16 Gd1 O13 C15 89.6(5) 2_545 . . . ?
O15 Gd1 O13 C15 -167.2(4) 2_545 . . . ?
O2 Gd1 O13 C15 -62.8(5) . . . . ?
C28 Gd1 O13 C15 141.3(5) 2_545 . . . ?
C1 Gd1 O13 C15 -89.8(5) . . . . ?
Gd2 Gd1 O13 C15 -26.0(5) . . . . ?
O39 Gd2 O14 C15 -153.8(5) . . . . ?
O2 Gd2 O14 C15 15.3(5) . . . . ?
O40 Gd2 O14 C15 81.5(6) . . . . ?
O26 Gd2 O14 C15 -35.0(6) . . . . ?
O27 Gd2 O14 C15 157.0(6) 2_455 . . . ?
O28 Gd2 O14 C15 100.9(6) 2_455 . . . ?
O4 Gd2 O14 C15 -116.5(6) 4_665 . . . ?
O3 Gd2 O14 C15 -62.9(5) 4_665 . . . ?
C42 Gd2 O14 C15 129.3(6) 2_455 . . . ?
C14 Gd2 O14 C15 -90.5(5) 4_665 . . . ?
Gd1 Gd2 O14 C15 -26.3(5) . . . . ?
O37 Gd1 O25 C29 155.7(6) . . . . ?
O3 Gd1 O25 C29 -34.1(6) 4_665 . . . ?
O1 Gd1 O25 C29 94.0(6) . . . . ?
O13 Gd1 O25 C29 27.0(7) . . . . ?
O38 Gd1 O25 C29 -80.5(6) . . . . ?
O16 Gd1 O25 C29 -128.9(6) 2_545 . . . ?
O15 Gd1 O25 C29 175.6(6) 2_545 . . . ?
O2 Gd1 O25 C29 43.4(6) . . . . ?
C28 Gd1 O25 C29 -155.8(6) 2_545 . . . ?
C1 Gd1 O25 C29 70.0(6) . . . . ?
Gd2 Gd1 O25 C29 6.5(6) . . . . ?
O39 Gd2 O26 C29 165.7(6) . . . . ?
O2 Gd2 O26 C29 -27.8(5) . . . . ?
O40 Gd2 O26 C29 -117.2(6) . . . . ?
O14 Gd2 O26 C29 22.7(6) . . . . ?
O27 Gd2 O26 C29 177.3(5) 2_455 . . . ?
O28 Gd2 O26 C29 -84.1(6) 2_455 . . . ?
O4 Gd2 O26 C29 94.1(5) 4_665 . . . ?
O3 Gd2 O26 C29 50.5(5) 4_665 . . . ?
C42 Gd2 O26 C29 -118.9(6) 2_455 . . . ?
C14 Gd2 O26 C29 73.1(5) 4_665 . . . ?
Gd1 Gd2 O26 C29 14.2(5) . . . . ?
O3 Gd1 O37 C43 147.1(5) 4_665 . . . ?
O25 Gd1 O37 C43 -49.6(6) . . . . ?
O1 Gd1 O37 C43 13.0(5) . . . . ?
O13 Gd1 O37 C43 94.4(5) . . . . ?
O38 Gd1 O37 C43 168.9(5) . . . . ?
O16 Gd1 O37 C43 -118.6(5) 2_545 . . . ?
O15 Gd1 O37 C43 -69.0(5) 2_545 . . . ?
O2 Gd1 O37 C43 43.0(5) . . . . ?
C28 Gd1 O37 C43 -93.3(5) 2_545 . . . ?
C1 Gd1 O37 C43 26.5(5) . . . . ?
Gd2 Gd1 O37 C43 78.7(5) . . . . ?
O37 Gd1 O38 C46 4.7(7) . . . . ?
O3 Gd1 O38 C46 172.1(7) 4_665 . . . ?
O25 Gd1 O38 C46 -142.2(7) . . . . ?
O1 Gd1 O38 C46 47.0(8) . . . . ?
O13 Gd1 O38 C46 85.0(7) . . . . ?
O16 Gd1 O38 C46 -93.8(7) 2_545 . . . ?
O15 Gd1 O38 C46 -58.1(7) 2_545 . . . ?
O2 Gd1 O38 C46 121.0(7) . . . . ?
C28 Gd1 O38 C46 -78.7(7) 2_545 . . . ?
C1 Gd1 O38 C46 89.2(8) . . . . ?
Gd2 Gd1 O38 C46 146.6(7) . . . . ?
O2 Gd2 O39 C49 -137.8(7) . . . . ?
O40 Gd2 O39 C49 167.0(8) . . . . ?
O14 Gd2 O39 C49 23.5(9) . . . . ?
O26 Gd2 O39 C49 -114.5(8) . . . . ?
O27 Gd2 O39 C49 71.0(8) 2_455 . . . ?
O28 Gd2 O39 C49 110.4(8) 2_455 . . . ?
O4 Gd2 O39 C49 -13.3(8) 4_665 . . . ?
O3 Gd2 O39 C49 -52.7(8) 4_665 . . . ?
C42 Gd2 O39 C49 88.5(8) 2_455 . . . ?
C14 Gd2 O39 C49 -32.4(8) 4_665 . . . ?
Gd1 Gd2 O39 C49 -77.1(8) . . . . ?
O39 Gd2 O40 C52 96.1(6) . . . . ?
O2 Gd2 O40 C52 -55.8(6) . . . . ?
O14 Gd2 O40 C52 -118.2(6) . . . . ?
O26 Gd2 O40 C52 19.1(6) . . . . ?
O27 Gd2 O40 C52 173.9(6) 2_455 . . . ?
O28 Gd2 O40 C52 -137.6(6) 2_455 . . . ?
O4 Gd2 O40 C52 95.4(6) 4_665 . . . ?
O3 Gd2 O40 C52 0.2(7) 4_665 . . . ?
C42 Gd2 O40 C52 -161.6(6) 2_455 . . . ?
C14 Gd2 O40 C52 43.9(8) 4_665 . . . ?
Gd1 Gd2 O40 C52 -34.5(6) . . . . ?
Gd1 O1 C1 O2 -1.5(5) . . . . ?
Gd1 O1 C1 C2 179.9(4) . . . . ?
Gd2 O2 C1 O1 173.6(13) . . . . ?
Gd1 O2 C1 O1 1.3(5) . . . . ?
Gd2 O2 C1 C2 -7.8(19) . . . . ?
Gd1 O2 C1 C2 179.9(4) . . . . ?
Gd2 O2 C1 Gd1 172.3(16) . . . . ?
O37 Gd1 C1 O1 -33.0(3) . . . . ?
O3 Gd1 C1 O1 176.6(3) 4_665 . . . ?
O25 Gd1 C1 O1 107.6(3) . . . . ?
O13 Gd1 C1 O1 -104.0(3) . . . . ?
O38 Gd1 C1 O1 -108.2(4) . . . . ?
O16 Gd1 C1 O1 76.5(4) 2_545 . . . ?
O15 Gd1 C1 O1 41.9(3) 2_545 . . . ?
O2 Gd1 C1 O1 -178.6(5) . . . . ?
C28 Gd1 C1 O1 57.8(4) 2_545 . . . ?
Gd2 Gd1 C1 O1 -179.7(3) . . . . ?
O37 Gd1 C1 O2 145.6(3) . . . . ?
O3 Gd1 C1 O2 -4.8(3) 4_665 . . . ?
O25 Gd1 C1 O2 -73.8(3) . . . . ?
O1 Gd1 C1 O2 178.6(5) . . . . ?
O13 Gd1 C1 O2 74.6(3) . . . . ?
O38 Gd1 C1 O2 70.4(4) . . . . ?
O16 Gd1 C1 O2 -104.9(3) 2_545 . . . ?
O15 Gd1 C1 O2 -139.5(3) 2_545 . . . ?
C28 Gd1 C1 O2 -123.6(3) 2_545 . . . ?
Gd2 Gd1 C1 O2 -1.1(2) . . . . ?
O37 Gd1 C1 C2 -34(3) . . . . ?
O3 Gd1 C1 C2 176(3) 4_665 . . . ?
O25 Gd1 C1 C2 107(3) . . . . ?
O1 Gd1 C1 C2 -1(3) . . . . ?
O13 Gd1 C1 C2 -105(3) . . . . ?
O38 Gd1 C1 C2 -109(3) . . . . ?
O16 Gd1 C1 C2 76(3) 2_545 . . . ?
O15 Gd1 C1 C2 41(3) 2_545 . . . ?
O2 Gd1 C1 C2 -179(100) . . . . ?
C28 Gd1 C1 C2 57(3) 2_545 . . . ?
Gd2 Gd1 C1 C2 180(100) . . . . ?
O1 C1 C2 C3 161.5(5) . . . . ?
O2 C1 C2 C3 -17.1(8) . . . . ?
Gd1 C1 C2 C3 162(3) . . . . ?
O1 C1 C2 C7 -18.3(7) . . . . ?
O2 C1 C2 C7 163.0(5) . . . . ?
Gd1 C1 C2 C7 -18(3) . . . . ?
C7 C2 C3 C4 -0.8(8) . . . . ?
C1 C2 C3 C4 179.4(5) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C2 C3 C4 N1 176.9(5) . . . . ?
O5 N1 C4 C3 24.4(9) . . . . ?
O6 N1 C4 C3 -155.2(6) . . . . ?
O5 N1 C4 C5 -156.2(7) . . . . ?
O6 N1 C4 C5 24.1(9) . . . . ?
C3 C4 C5 C6 2.8(8) . . . . ?
N1 C4 C5 C6 -176.6(5) . . . . ?
C3 C4 C5 C8 -176.7(5) . . . . ?
N1 C4 C5 C8 4.0(8) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C8 C5 C6 C7 179.5(5) . . . . ?
C4 C5 C6 N2 -177.1(5) . . . . ?
C8 C5 C6 N2 2.4(9) . . . . ?
O8 N2 C6 C5 -158.5(6) . . . . ?
O7 N2 C6 C5 24.5(9) . . . . ?
O8 N2 C6 C7 24.2(9) . . . . ?
O7 N2 C6 C7 -152.8(6) . . . . ?
C3 C2 C7 C6 3.5(8) . . . . ?
C1 C2 C7 C6 -176.7(5) . . . . ?
C5 C6 C7 C2 -3.1(9) . . . . ?
N2 C6 C7 C2 174.1(5) . . . . ?
C6 C5 C8 C9 -105.4(7) . . . . ?
C4 C5 C8 C9 74.1(8) . . . . ?
C6 C5 C8 C13 82.2(8) . . . . ?
C4 C5 C8 C13 -98.3(7) . . . . ?
C13 C8 C9 C10 -0.2(9) . . . . ?
C5 C8 C9 C10 -173.1(6) . . . . ?
C13 C8 C9 N3 176.2(5) . . . . ?
C5 C8 C9 N3 3.3(9) . . . . ?
O9 N3 C9 C10 -146.0(6) . . . . ?
O10 N3 C9 C10 36.0(8) . . . . ?
O9 N3 C9 C8 37.4(8) . . . . ?
O10 N3 C9 C8 -140.6(6) . . . . ?
C8 C9 C10 C11 -0.9(9) . . . . ?
N3 C9 C10 C11 -177.4(5) . . . . ?
C9 C10 C11 C12 2.0(9) . . . . ?
C9 C10 C11 C14 179.6(5) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C14 C11 C12 C13 -179.6(5) . . . . ?
C11 C12 C13 C8 0.8(10) . . . . ?
C11 C12 C13 N4 179.1(6) . . . . ?
C9 C8 C13 C12 0.2(9) . . . . ?
C5 C8 C13 C12 173.0(6) . . . . ?
C9 C8 C13 N4 -178.0(6) . . . . ?
C5 C8 C13 N4 -5.2(9) . . . . ?
O12 N4 C13 C12 -33.5(9) . . . . ?
O11 N4 C13 C12 138.4(6) . . . . ?
O12 N4 C13 C8 144.8(7) . . . . ?
O11 N4 C13 C8 -43.2(9) . . . . ?
Gd2 O4 C14 O3 -1.9(5) 4_566 . . . ?
Gd2 O4 C14 C11 178.7(4) 4_566 . . . ?
Gd1 O3 C14 O4 134.4(6) 4_566 . . . ?
Gd2 O3 C14 O4 1.8(5) 4_566 . . . ?
Gd1 O3 C14 C11 -46.3(10) 4_566 . . . ?
Gd2 O3 C14 C11 -178.8(4) 4_566 . . . ?
Gd1 O3 C14 Gd2 132.5(8) 4_566 . . 4_566 ?
C12 C11 C14 O4 158.9(5) . . . . ?
C10 C11 C14 O4 -18.7(8) . . . . ?
C12 C11 C14 O3 -20.5(8) . . . . ?
C10 C11 C14 O3 161.9(5) . . . . ?
C12 C11 C14 Gd2 -177(100) . . . 4_566 ?
C10 C11 C14 Gd2 5(8) . . . 4_566 ?
Gd1 O13 C15 O14 20.9(9) . . . . ?
Gd1 O13 C15 C16 -156.4(4) . . . . ?
Gd2 O14 C15 O13 18.0(10) . . . . ?
Gd2 O14 C15 C16 -164.7(4) . . . . ?
O13 C15 C16 C21 7.6(8) . . . . ?
O14 C15 C16 C21 -170.0(5) . . . . ?
O13 C15 C16 C17 -175.7(5) . . . . ?
O14 C15 C16 C17 6.6(8) . . . . ?
C21 C16 C17 C18 0.4(9) . . . . ?
C15 C16 C17 C18 -176.3(5) . . . . ?
C16 C17 C18 C19 1.0(9) . . . . ?
C16 C17 C18 N5 177.9(5) . . . . ?
O18 N5 C18 C17 157.8(5) . . . . ?
O17 N5 C18 C17 -22.2(8) . . . . ?
O18 N5 C18 C19 -25.2(8) . . . . ?
O17 N5 C18 C19 154.8(6) . . . . ?
C17 C18 C19 C20 -1.0(9) . . . . ?
N5 C18 C19 C20 -177.8(5) . . . . ?
C17 C18 C19 C22 170.3(5) . . . . ?
N5 C18 C19 C22 -6.5(9) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C22 C19 C20 C21 -171.5(6) . . . . ?
C18 C19 C20 N6 175.6(6) . . . . ?
C22 C19 C20 N6 4.5(9) . . . . ?
O20 N6 C20 C21 -164.6(7) . . . . ?
O19 N6 C20 C21 13.5(9) . . . . ?
O20 N6 C20 C19 19.2(11) . . . . ?
O19 N6 C20 C19 -162.8(6) . . . . ?
C17 C16 C21 C20 -1.7(9) . . . . ?
C15 C16 C21 C20 175.0(5) . . . . ?
C19 C20 C21 C16 1.7(10) . . . . ?
N6 C20 C21 C16 -174.4(6) . . . . ?
C18 C19 C22 C27 -73.0(8) . . . . ?
C20 C19 C22 C27 97.5(7) . . . . ?
C18 C19 C22 C23 104.8(7) . . . . ?
C20 C19 C22 C23 -84.7(8) . . . . ?
C27 C22 C23 C24 -3.5(8) . . . . ?
C19 C22 C23 C24 178.6(5) . . . . ?
C27 C22 C23 N7 176.7(5) . . . . ?
C19 C22 C23 N7 -1.2(9) . . . . ?
O22 N7 C23 C24 -8.0(9) . . . . ?
O21 N7 C23 C24 170.9(6) . . . . ?
O22 N7 C23 C22 171.9(7) . . . . ?
O21 N7 C23 C22 -9.3(9) . . . . ?
C22 C23 C24 C25 1.6(9) . . . . ?
N7 C23 C24 C25 -178.6(5) . . . . ?
C23 C24 C25 C26 1.9(8) . . . . ?
C23 C24 C25 C28 -176.1(5) . . . . ?
C24 C25 C26 C27 -3.2(8) . . . . ?
C28 C25 C26 C27 174.8(5) . . . . ?
C23 C22 C27 C26 2.1(8) . . . . ?
C19 C22 C27 C26 -179.9(5) . . . . ?
C23 C22 C27 N8 -178.1(5) . . . . ?
C19 C22 C27 N8 -0.1(8) . . . . ?
C25 C26 C27 C22 1.2(9) . . . . ?
C25 C26 C27 N8 -178.7(5) . . . . ?
O23 N8 C27 C22 -30.1(8) . . . . ?
O24 N8 C27 C22 148.7(6) . . . . ?
O23 N8 C27 C26 149.8(5) . . . . ?
O24 N8 C27 C26 -31.4(7) . . . . ?
Gd1 O16 C28 O15 -12.2(6) 2 . . . ?
Gd1 O16 C28 C25 164.5(4) 2 . . . ?
Gd1 O15 C28 O16 11.8(5) 2 . . . ?
Gd1 O15 C28 C25 -164.9(4) 2 . . . ?
C26 C25 C28 O16 -172.5(5) . . . . ?
C24 C25 C28 O16 5.5(8) . . . . ?
C26 C25 C28 O15 4.4(8) . . . . ?
C24 C25 C28 O15 -177.7(5) . . . . ?
C26 C25 C28 Gd1 -91.1(18) . . . 2 ?
C24 C25 C28 Gd1 86.9(18) . . . 2 ?
Gd1 O25 C29 O26 1.1(11) . . . . ?
Gd1 O25 C29 C30 -179.8(4) . . . . ?
Gd2 O26 C29 O25 -16.4(10) . . . . ?
Gd2 O26 C29 C30 164.5(4) . . . . ?
O25 C29 C30 C35 176.5(6) . . . . ?
O26 C29 C30 C35 -4.3(8) . . . . ?
O25 C29 C30 C31 0.9(8) . . . . ?
O26 C29 C30 C31 -179.9(5) . . . . ?
C35 C30 C31 C32 1.0(9) . . . . ?
C29 C30 C31 C32 176.6(5) . . . . ?
C30 C31 C32 C33 -0.6(9) . . . . ?
C30 C31 C32 N9 -177.9(5) . . . . ?
O30 N9 C32 C31 -147.9(6) . . . . ?
O29 N9 C32 C31 34.7(8) . . . . ?
O30 N9 C32 C33 34.7(9) . . . . ?
O29 N9 C32 C33 -142.8(6) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
N9 C32 C33 C34 177.0(5) . . . . ?
C31 C32 C33 C36 -174.3(6) . . . . ?
N9 C32 C33 C36 3.0(9) . . . . ?
C32 C33 C34 C35 0.9(9) . . . . ?
C36 C33 C34 C35 174.6(6) . . . . ?
C32 C33 C34 N10 -179.2(6) . . . . ?
C36 C33 C34 N10 -5.5(10) . . . . ?
O32 N10 C34 C35 174.3(6) . . . . ?
O31 N10 C34 C35 -8.7(9) . . . . ?
O32 N10 C34 C33 -5.7(10) . . . . ?
O31 N10 C34 C33 171.3(6) . . . . ?
C31 C30 C35 C34 -0.5(9) . . . . ?
C29 C30 C35 C34 -176.0(6) . . . . ?
C33 C34 C35 C30 -0.5(10) . . . . ?
N10 C34 C35 C30 179.6(6) . . . . ?
C34 C33 C36 C37 -99.7(7) . . . . ?
C32 C33 C36 C37 73.6(8) . . . . ?
C34 C33 C36 C41 82.2(8) . . . . ?
C32 C33 C36 C41 -104.5(7) . . . . ?
C41 C36 C37 C38 -3.3(9) . . . . ?
C33 C36 C37 C38 178.5(5) . . . . ?
C41 C36 C37 N11 176.4(5) . . . . ?
C33 C36 C37 N11 -1.9(9) . . . . ?
O33 N11 C37 C38 -145.7(6) . . . . ?
O34 N11 C37 C38 34.2(8) . . . . ?
O33 N11 C37 C36 34.6(8) . . . . ?
O34 N11 C37 C36 -145.5(6) . . . . ?
C36 C37 C38 C39 -2.9(9) . . . . ?
N11 C37 C38 C39 177.4(5) . . . . ?
C37 C38 C39 C40 5.7(9) . . . . ?
C37 C38 C39 C42 -172.4(5) . . . . ?
C38 C39 C40 C41 -2.3(9) . . . . ?
C42 C39 C40 C41 175.9(5) . . . . ?
C39 C40 C41 C36 -4.3(10) . . . . ?
C39 C40 C41 N12 177.3(5) . . . . ?
C37 C36 C41 C40 6.9(9) . . . . ?
C33 C36 C41 C40 -174.9(6) . . . . ?
C37 C36 C41 N12 -174.7(5) . . . . ?
C33 C36 C41 N12 3.5(9) . . . . ?
O36 N12 C41 C40 -2.4(11) . . . . ?
O35 N12 C41 C40 -176.4(7) . . . . ?
O36 N12 C41 C36 179.1(9) . . . . ?
O35 N12 C41 C36 5.1(10) . . . . ?
Gd2 O28 C42 O27 8.4(5) 2_445 . . . ?
Gd2 O28 C42 C39 -169.5(4) 2_445 . . . ?
Gd2 O27 C42 O28 -8.5(5) 2_445 . . . ?
Gd2 O27 C42 C39 169.4(4) 2_445 . . . ?
C38 C39 C42 O28 166.2(5) . . . . ?
C40 C39 C42 O28 -12.0(8) . . . . ?
C38 C39 C42 O27 -11.8(8) . . . . ?
C40 C39 C42 O27 170.0(5) . . . . ?
C38 C39 C42 Gd2 75(3) . . . 2_445 ?
C40 C39 C42 Gd2 -103(3) . . . 2_445 ?
Gd1 O37 C43 N13 -139.2(5) . . . . ?
C45 N13 C43 O37 178.6(6) . . . . ?
C44 N13 C43 O37 1.7(10) . . . . ?
Gd1 O38 C46 N14 -143.3(7) . . . . ?
C48 N14 C46 O38 -177.3(9) . . . . ?
C47 N14 C46 O38 6.3(12) . . . . ?
Gd2 O39 C49 N15 151.6(6) . . . . ?
C50 N15 C49 O39 2.5(10) . . . . ?
C51 N15 C49 O39 -177.7(6) . . . . ?
Gd2 O40 C52 N16 -151.2(5) . . . . ?
C54 N16 C52 O40 4.2(15) . . . . ?
C53 N16 C52 O40 -178.4(6) . . . . ?
C56 N17 C55 O41 -0.1(12) . . . . ?
C57 N17 C55 O41 -173.9(7) . . . . ?
C59 N18 C58 O42 -178.4(7) . . . . ?
C60 N18 C58 O42 -2.8(10) . . . . ?
C62 N19 C61 O43 -174.5(15) . . . . ?
C63 N19 C61 O43 1.9(17) . . . . ?
C66 N20 C64 O44 176.7(6) . . . . ?
C65 N20 C64 O44 -3.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.157
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1032264'
_audit_update_record             
;
2014-11-01 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H73 Cl Gd2 N20 O45'
_chemical_formula_sum            'C73 H73 Cl Gd2 N20 O45'
_chemical_formula_weight         2300.46

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.137(5)
_cell_length_b                   30.227(5)
_cell_length_c                   23.326(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 102.075(5)
_cell_angle_gamma                90.000
_cell_volume                     9058(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61950
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16840
_reflns_number_gt                13790
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0485P)²+48.6684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16840
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.649697(18) 0.270181(7) -0.228565(10) 0.01218(7) Uani 1 1 d . . .
Gd2 Gd 0.349247(18) 0.245125(7) -0.300849(10) 0.01176(7) Uani 1 1 d . . .
C1 C 0.5089(4) 0.24441(16) -0.3711(2) 0.0160(10) Uani 1 1 d . . .
C2 C 0.5891(4) 0.24237(17) -0.4092(2) 0.0180(11) Uani 1 1 d . . .
C3 C 0.6739(4) 0.27051(17) -0.3992(2) 0.0193(11) Uani 1 1 d . . .
H3 H 0.6831 0.2908 -0.3685 0.023 Uiso 1 1 calc R . .
C4 C 0.7445(4) 0.26807(18) -0.4354(2) 0.0207(11) Uani 1 1 d . . .
C5 C 0.7347(4) 0.23883(17) -0.4823(2) 0.0192(11) Uani 1 1 d . . .
C6 C 0.6469(4) 0.21185(19) -0.4909(2) 0.0252(12) Uani 1 1 d . . .
C7 C 0.5746(4) 0.21317(18) -0.4558(2) 0.0220(11) Uani 1 1 d . . .
H7 H 0.5168 0.1946 -0.4634 0.026 Uiso 1 1 calc R . .
C8 C 0.8053(4) 0.23909(18) -0.5251(2) 0.0210(11) Uani 1 1 d . . .
C9 C 0.9021(4) 0.21782(18) -0.5155(2) 0.0220(11) Uani 1 1 d . . .
C10 C 0.9650(4) 0.21743(17) -0.5560(2) 0.0187(11) Uani 1 1 d . . .
H10 H 1.0306 0.2045 -0.5470 0.022 Uiso 1 1 calc R . .
C11 C 0.9288(4) 0.23656(16) -0.6103(2) 0.0166(10) Uani 1 1 d . . .
C12 C 0.8333(4) 0.25760(17) -0.6229(2) 0.0174(10) Uani 1 1 d . . .
H12 H 0.8087 0.2703 -0.6594 0.021 Uiso 1 1 calc R . .
C13 C 0.7749(4) 0.25928(18) -0.5798(2) 0.0205(11) Uani 1 1 d . . .
C14 C 0.9961(4) 0.23453(15) -0.6551(2) 0.0132(10) Uani 1 1 d . . .
C15 C 0.4574(4) 0.34741(16) -0.2732(2) 0.0169(11) Uani 1 1 d . . .
C16 C 0.4330(4) 0.39660(16) -0.2711(2) 0.0194(11) Uani 1 1 d . . .
C17 C 0.5066(4) 0.42559(16) -0.2417(2) 0.0199(11) Uani 1 1 d . . .
H17 H 0.5732 0.4155 -0.2252 0.024 Uiso 1 1 calc R . .
C18 C 0.4818(4) 0.46978(17) -0.2368(3) 0.0235(12) Uani 1 1 d . . .
C19 C 0.3841(4) 0.48737(17) -0.2604(2) 0.0226(12) Uani 1 1 d . . .
C20 C 0.3121(4) 0.45649(19) -0.2900(3) 0.0288(13) Uani 1 1 d . . .
C21 C 0.3352(4) 0.41269(19) -0.2956(3) 0.0285(13) Uani 1 1 d . . .
H21 H 0.2847 0.3937 -0.3160 0.034 Uiso 1 1 calc R . .
C22 C 0.5415(4) 0.16981(16) -0.2468(2) 0.0173(11) Uani 1 1 d . . .
C23 C 0.5654(4) 0.12080(16) -0.2431(2) 0.0188(11) Uani 1 1 d . . .
C24 C 0.4906(4) 0.09056(17) -0.2683(2) 0.0223(12) Uani 1 1 d . . .
H24 H 0.4240 0.1000 -0.2859 0.027 Uiso 1 1 calc R . .
C25 C 0.5160(4) 0.04583(17) -0.2669(2) 0.0216(11) Uani 1 1 d . . .
C26 C 0.6138(4) 0.02937(17) -0.2432(2) 0.0194(11) Uani 1 1 d . . .
C27 C 0.6887(4) 0.06159(17) -0.2193(2) 0.0219(11) Uani 1 1 d . . .
C28 C 0.6645(4) 0.10584(17) -0.2183(2) 0.0215(11) Uani 1 1 d . . .
H28 H 0.7151 0.1259 -0.2008 0.026 Uiso 1 1 calc R . .
C29 C 0.6405(4) -0.01835(16) -0.2489(2) 0.0186(11) Uani 1 1 d . . .
C30 C 0.6597(4) -0.03442(17) -0.3014(2) 0.0195(11) Uani 1 1 d . . .
C31 C 0.6859(4) -0.07787(17) -0.3095(2) 0.0194(11) Uani 1 1 d . . .
H31 H 0.6980 -0.0871 -0.3456 0.023 Uiso 1 1 calc R . .
C32 C 0.6942(4) -0.10762(16) -0.2634(2) 0.0179(11) Uani 1 1 d . . .
C33 C 0.6720(4) -0.09349(17) -0.2106(2) 0.0212(11) Uani 1 1 d . . .
H33 H 0.6755 -0.1133 -0.1797 0.025 Uiso 1 1 calc R . .
C34 C 0.6447(4) -0.04981(17) -0.2043(2) 0.0206(11) Uani 1 1 d . . .
C35 C 0.7306(4) -0.15404(16) -0.2708(2) 0.0168(11) Uani 1 1 d . . .
C36 C 0.2419(4) 0.16685(16) -0.2851(2) 0.0178(11) Uani 1 1 d . . .
C37 C 0.2021(4) 0.12144(16) -0.2748(2) 0.0180(11) Uani 1 1 d . . .
C38 C 0.1841(4) 0.11060(17) -0.2202(2) 0.0208(11) Uani 1 1 d . . .
H38 H 0.1932 0.1317 -0.1906 0.025 Uiso 1 1 calc R . .
C39 C 0.1525(4) 0.06826(17) -0.2097(2) 0.0232(12) Uani 1 1 d . . .
C40 C 0.1437(4) 0.03408(17) -0.2513(2) 0.0212(11) Uani 1 1 d . . .
C41 C 0.1589(4) 0.04752(17) -0.3057(2) 0.0220(12) Uani 1 1 d . . .
C42 C 0.1851(4) 0.09021(17) -0.3187(2) 0.0192(11) Uani 1 1 d . . .
H42 H 0.1912 0.0976 -0.3565 0.023 Uiso 1 1 calc R . .
C43 C 0.1955(4) 0.27687(19) -0.4326(3) 0.0283(13) Uani 1 1 d . . .
H43 H 0.2015 0.2515 -0.4541 0.034 Uiso 1 1 calc R . .
C44 C 0.1179(6) 0.3124(2) -0.5250(3) 0.0460(17) Uani 1 1 d . . .
H44A H 0.0897 0.3408 -0.5378 0.069 Uiso 1 1 calc R . .
H44B H 0.0651 0.2902 -0.5360 0.069 Uiso 1 1 calc R . .
H44C H 0.1756 0.3059 -0.5429 0.069 Uiso 1 1 calc R . .
C45 C 0.1371(7) 0.3528(2) -0.4297(4) 0.064(2) Uani 1 1 d . . .
H45A H 0.1061 0.3751 -0.4572 0.097 Uiso 1 1 calc R . .
H45B H 0.2029 0.3632 -0.4079 0.097 Uiso 1 1 calc R . .
H45C H 0.0919 0.3466 -0.4033 0.097 Uiso 1 1 calc R . .
C46 C 0.2042(5) 0.31265(19) -0.2358(3) 0.0296(13) Uani 1 1 d . . .
H46 H 0.2637 0.3272 -0.2162 0.035 Uiso 1 1 calc R . .
C47 C 0.1064(7) 0.3726(3) -0.2063(4) 0.059(2) Uani 1 1 d . . .
H47A H 0.0340 0.3802 -0.2117 0.089 Uiso 1 1 calc R . .
H47B H 0.1425 0.3955 -0.2226 0.089 Uiso 1 1 calc R . .
H47C H 0.1358 0.3697 -0.1652 0.089 Uiso 1 1 calc R . .
C48 C 0.8265(6) 0.2099(3) -0.2780(3) 0.051(2) Uani 1 1 d . . .
H48 H 0.8778 0.2272 -0.2550 0.061 Uiso 1 1 calc R . .
C49 C 0.9585(8) 0.1563(4) -0.2856(4) 0.095(4) Uani 1 1 d D . .
H49A H 0.9595 0.1284 -0.3051 0.143 Uiso 1 1 calc R . .
H49B H 0.9824 0.1523 -0.2442 0.143 Uiso 1 1 calc R . .
H49C H 1.0034 0.1768 -0.2998 0.143 Uiso 1 1 calc R . .
C50 C 0.7781(8) 0.1435(3) -0.3333(4) 0.072(3) Uani 1 1 d . . .
H50A H 0.8106 0.1173 -0.3445 0.108 Uiso 1 1 calc R . .
H50B H 0.7444 0.1592 -0.3678 0.108 Uiso 1 1 calc R . .
H50C H 0.7275 0.1353 -0.3109 0.108 Uiso 1 1 calc R . .
C51 C 0.8209(4) 0.23954(19) -0.1098(3) 0.0261(12) Uani 1 1 d . . .
H51 H 0.8045 0.2640 -0.0892 0.031 Uiso 1 1 calc R . .
C52 C 0.8936(5) 0.1657(2) -0.1088(3) 0.0321(14) Uani 1 1 d . . .
H52A H 0.9285 0.1451 -0.0800 0.048 Uiso 1 1 calc R . .
H52B H 0.9382 0.1730 -0.1353 0.048 Uiso 1 1 calc R . .
H52C H 0.8305 0.1526 -0.1304 0.048 Uiso 1 1 calc R . .
C53 C 0.8952(5) 0.2060(3) -0.0163(3) 0.0422(17) Uani 1 1 d . . .
H53A H 0.9297 0.1788 -0.0027 0.063 Uiso 1 1 calc R . .
H53B H 0.8329 0.2087 -0.0013 0.063 Uiso 1 1 calc R . .
H53C H 0.9406 0.2304 -0.0029 0.063 Uiso 1 1 calc R . .
C54 C 0.2769(5) 0.1704(2) -0.4742(3) 0.0305(14) Uani 1 1 d . . .
H54 H 0.2634 0.1768 -0.4375 0.037 Uiso 1 1 calc R . .
C55 C 0.3854(8) 0.1115(3) -0.4254(4) 0.068(3) Uani 1 1 d . . .
H55A H 0.4272 0.0879 -0.4356 0.102 Uiso 1 1 calc R . .
H55B H 0.3317 0.0994 -0.4078 0.102 Uiso 1 1 calc R . .
H55C H 0.4285 0.1310 -0.3980 0.102 Uiso 1 1 calc R . .
C56 C 0.3580(7) 0.1209(3) -0.5336(3) 0.062(2) Uani 1 1 d . . .
H56A H 0.4040 0.0959 -0.5272 0.092 Uiso 1 1 calc R . .
H56B H 0.3896 0.1443 -0.5517 0.092 Uiso 1 1 calc R . .
H56C H 0.2935 0.1125 -0.5589 0.092 Uiso 1 1 calc R . .
C57 C -0.1051(7) 0.1148(2) -0.6044(4) 0.055(2) Uani 1 1 d . . .
H57 H -0.1622 0.1067 -0.5890 0.066 Uiso 1 1 calc R . .
C58 C 0.0053(17) 0.0844(4) -0.5182(5) 0.198(10) Uani 1 1 d . . .
H58A H 0.0783 0.0809 -0.5023 0.296 Uiso 1 1 calc R . .
H58B H -0.0275 0.0559 -0.5232 0.296 Uiso 1 1 calc R . .
H58C H -0.0254 0.1019 -0.4919 0.296 Uiso 1 1 calc R . .
C59 C 0.0839(7) 0.1170(3) -0.5972(5) 0.077(3) Uani 1 1 d . . .
H59A H 0.1458 0.1086 -0.5697 0.116 Uiso 1 1 calc R . .
H59B H 0.0853 0.1483 -0.6043 0.116 Uiso 1 1 calc R . .
H59C H 0.0807 0.1014 -0.6334 0.116 Uiso 1 1 calc R . .
C60 C -0.3040(8) 0.0815(3) -0.4598(4) 0.072(3) Uani 1 1 d . . .
H60 H -0.2504 0.0818 -0.4267 0.087 Uiso 1 1 calc R . .
C61 C -0.2186(10) 0.0166(4) -0.4871(6) 0.118(5) Uani 1 1 d . . .
H61A H -0.2249 -0.0031 -0.5199 0.177 Uiso 1 1 calc R . .
H61B H -0.2274 0.0002 -0.4532 0.177 Uiso 1 1 calc R . .
H61C H -0.1510 0.0301 -0.4795 0.177 Uiso 1 1 calc R . .
C62 C -0.3819(7) 0.0472(3) -0.5453(6) 0.096(4) Uani 1 1 d . . .
H62A H -0.3687 0.0243 -0.5712 0.144 Uiso 1 1 calc R . .
H62B H -0.3934 0.0747 -0.5663 0.144 Uiso 1 1 calc R . .
H62C H -0.4425 0.0399 -0.5303 0.144 Uiso 1 1 calc R . .
C63 C 0.8743(7) 0.3834(3) -0.5371(5) 0.073(3) Uani 1 1 d . . .
H63 H 0.8611 0.3916 -0.5009 0.087 Uiso 1 1 calc R . .
C64 C 0.9513(9) 0.3972(4) -0.6189(4) 0.105(5) Uani 1 1 d . . .
H64A H 0.9945 0.4190 -0.6322 0.158 Uiso 1 1 calc R . .
H64B H 0.8859 0.3953 -0.6463 0.158 Uiso 1 1 calc R . .
H64C H 0.9855 0.3690 -0.6159 0.158 Uiso 1 1 calc R . .
C65 C 0.9741(9) 0.4493(3) -0.5321(4) 0.087(3) Uani 1 1 d . . .
H65A H 1.0145 0.4650 -0.5554 0.130 Uiso 1 1 calc R . .
H65B H 1.0175 0.4417 -0.4950 0.130 Uiso 1 1 calc R . .
H65C H 0.9177 0.4677 -0.5260 0.130 Uiso 1 1 calc R . .
C66 C 0.5766(8) 0.4223(3) -0.4305(4) 0.066(2) Uani 1 1 d . . .
C67 C 0.6395(9) 0.4174(4) -0.4695(4) 0.081(3) Uani 1 1 d . . .
H67 H 0.6555 0.3896 -0.4822 0.097 Uiso 1 1 calc R . .
C68 C 0.6793(8) 0.4564(4) -0.4898(4) 0.080(3) Uani 1 1 d . . .
H68 H 0.7230 0.4549 -0.5163 0.096 Uiso 1 1 calc R . .
C69 C 0.6528(8) 0.4966(4) -0.4698(4) 0.075(3) Uani 1 1 d . . .
C70 C 0.5870(7) 0.5008(3) -0.4308(4) 0.070(3) Uani 1 1 d . . .
H70 H 0.5688 0.5285 -0.4185 0.084 Uiso 1 1 calc R . .
C71 C 0.5492(8) 0.4620(3) -0.4107(4) 0.071(3) Uani 1 1 d . . .
H71 H 0.5057 0.4632 -0.3840 0.085 Uiso 1 1 calc R . .
C73 C 0.0226(9) 0.3131(6) -0.2680(11) 0.289(18) Uani 1 1 d . . .
H73A H -0.0352 0.3308 -0.2625 0.434 Uiso 1 1 calc R . .
H73B H 0.0145 0.2835 -0.2546 0.434 Uiso 1 1 calc R . .
H73C H 0.0250 0.3125 -0.3089 0.434 Uiso 1 1 calc R . .
C74 C 0.7020 0.5315 -0.4883 0.126(5) Uiso 1 1 d . . .
H74 H 0.7412 0.5256 -0.5163 0.151 Uiso 1 1 calc R . .
N1 N 0.8314(4) 0.29953(17) -0.4241(2) 0.0298(11) Uani 1 1 d . . .
N2 N 0.6273(4) 0.18179(19) -0.5414(2) 0.0363(13) Uani 1 1 d . . .
N3 N 0.9411(4) 0.19419(18) -0.4602(2) 0.0304(12) Uani 1 1 d . . .
N4 N 0.6764(4) 0.28409(17) -0.5944(2) 0.0292(11) Uani 1 1 d . . .
N5 N 0.5630(4) 0.49791(15) -0.2016(2) 0.0297(12) Uani 1 1 d . . .
N6 N 0.2059(4) 0.47053(17) -0.3174(3) 0.0526(18) Uani 1 1 d . . .
N7 N 0.4329(4) 0.01593(15) -0.2970(3) 0.0309(12) Uani 1 1 d . . .
N8 N 0.7980(4) 0.04906(16) -0.1988(2) 0.0320(12) Uani 1 1 d . . .
N9 N 0.6545(4) -0.00473(15) -0.3523(2) 0.0263(11) Uani 1 1 d . . .
N10 N 0.6193(4) -0.03733(16) -0.1481(2) 0.0295(11) Uani 1 1 d . . .
N11 N 0.1454(4) 0.01525(16) -0.3549(2) 0.0295(11) Uani 1 1 d . . .
N12 N 0.1289(5) 0.06035(16) -0.1519(2) 0.0359(13) Uani 1 1 d . . .
N13 N 0.1530(4) 0.31256(16) -0.4614(2) 0.0340(12) Uani 1 1 d . . .
N14 N 0.1165(5) 0.3314(2) -0.2354(3) 0.0575(19) Uani 1 1 d . . .
N15 N 0.8594(5) 0.1726(2) -0.2967(2) 0.0486(17) Uani 1 1 d D . .
N16 N 0.8688(4) 0.20588(16) -0.0797(2) 0.0269(11) Uani 1 1 d . . .
N17 N 0.3383(5) 0.13610(19) -0.4780(2) 0.0449(14) Uani 1 1 d . . .
N18 N -0.0088(6) 0.1060(2) -0.5731(3) 0.0602(19) Uani 1 1 d . . .
N19 N -0.2995(8) 0.0513(3) -0.5004(4) 0.081(2) Uani 1 1 d . . .
N20 N 0.9335(5) 0.4100(2) -0.5619(3) 0.0530(16) Uani 1 1 d . . .
O1 O 0.4197(3) 0.23056(12) -0.39084(15) 0.0223(8) Uani 1 1 d . . .
O2 O 0.5360(3) 0.26098(11) -0.32031(15) 0.0169(7) Uani 1 1 d . . .
O3 O 0.8147(4) 0.33628(16) -0.4082(2) 0.0477(13) Uani 1 1 d . . .
O4 O 0.9166(4) 0.2863(2) -0.4296(2) 0.0568(15) Uani 1 1 d . . .
O5 O 0.5375(5) 0.1776(2) -0.5672(2) 0.0666(17) Uani 1 1 d . . .
O6 O 0.6979(4) 0.16212(16) -0.5553(2) 0.0513(14) Uani 1 1 d . . .
O7 O 0.6350(3) 0.28734(19) -0.64565(19) 0.0476(13) Uani 1 1 d . . .
O8 O 0.6429(4) 0.30120(17) -0.55488(19) 0.0489(13) Uani 1 1 d . . .
O9 O 0.8775(4) 0.1804(2) -0.4336(2) 0.0644(17) Uani 1 1 d . . .
O10 O 1.0326(4) 0.1864(2) -0.4460(2) 0.0624(17) Uani 1 1 d . . .
O11 O 0.9550(3) 0.24111(11) -0.70814(14) 0.0159(7) Uani 1 1 d . . .
O12 O 0.3844(3) 0.32336(11) -0.29895(16) 0.0182(8) Uani 1 1 d . . .
O13 O 0.5473(3) 0.33620(11) -0.24864(16) 0.0173(7) Uani 1 1 d . . .
O14 O 0.1499(5) 0.4448(2) -0.3461(5) 0.168(6) Uani 1 1 d . . .
O15 O 0.1742(4) 0.50604(15) -0.3054(3) 0.0670(18) Uani 1 1 d . . .
O16 O 0.6280(3) 0.47965(14) -0.1638(2) 0.0390(11) Uani 1 1 d . . .
O17 O 0.5612(3) 0.53759(13) -0.2108(2) 0.0462(13) Uani 1 1 d . . .
O18 O 0.6078(3) 0.19420(11) -0.21578(16) 0.0214(8) Uani 1 1 d . . .
O19 O 0.4591(3) 0.18051(11) -0.28131(16) 0.0193(8) Uani 1 1 d . . .
O20 O 0.4345(3) -0.02281(14) -0.2819(3) 0.0594(16) Uani 1 1 d . . .
O21 O 0.3680(3) 0.03111(13) -0.3369(2) 0.0354(10) Uani 1 1 d . . .
O22 O 0.8231(3) 0.01023(13) -0.2021(2) 0.0394(11) Uani 1 1 d . . .
O23 O 0.8611(3) 0.07855(15) -0.1818(2) 0.0491(13) Uani 1 1 d . . .
O24 O 0.6304(4) -0.02132(15) -0.40078(19) 0.0429(12) Uani 1 1 d . . .
O25 O 0.6741(3) 0.03445(13) -0.34332(19) 0.0348(10) Uani 1 1 d . . .
O26 O 0.5983(4) -0.06639(15) -0.1170(2) 0.0521(14) Uani 1 1 d . . .
O27 O 0.6201(5) 0.00152(14) -0.1353(2) 0.0512(14) Uani 1 1 d . . .
O28 O 0.7499(3) -0.16463(12) -0.31922(16) 0.0221(8) Uani 1 1 d . . .
O29 O 0.2761(3) 0.19026(11) -0.24132(16) 0.0225(8) Uani 1 1 d . . .
O30 O 0.2429(3) 0.17871(12) -0.33690(15) 0.0204(8) Uani 1 1 d . . .
O31 O 0.1065(5) 0.09151(16) -0.1248(2) 0.0586(15) Uani 1 1 d . . .
O32 O 0.1272(7) 0.02336(17) -0.1347(3) 0.104(3) Uani 1 1 d . . .
O33 O 0.1121(5) 0.02969(16) -0.4039(2) 0.0553(14) Uani 1 1 d . . .
O34 O 0.1699(4) -0.02300(13) -0.3438(2) 0.0386(11) Uani 1 1 d . . .
O35 O 0.2271(3) 0.27540(13) -0.37943(18) 0.0293(9) Uani 1 1 d . . .
O36 O 0.2168(3) 0.27750(12) -0.25959(18) 0.0269(9) Uani 1 1 d . . .
O37 O 0.7413(3) 0.22475(13) -0.28594(17) 0.0281(9) Uani 1 1 d . . .
O38 O 0.7963(3) 0.24038(12) -0.16410(17) 0.0240(8) Uani 1 1 d . . .
O39 O 0.2366(3) 0.19412(15) -0.51495(18) 0.0369(10) Uani 1 1 d . . .
O40 O -0.1205(5) 0.13278(17) -0.6514(2) 0.0583(14) Uani 1 1 d . . .
O41 O -0.3739(6) 0.1096(2) -0.4623(3) 0.0787(19) Uani 1 1 d . . .
O42 O 0.8363(6) 0.3489(3) -0.5589(5) 0.136(4) Uani 1 1 d . . .
O43 O 0.7006(9) 0.5714(3) -0.4717(5) 0.150(4) Uani 1 1 d . . .
O45 O 1.0905(3) 0.22644(12) -0.63778(15) 0.0200(8) Uani 1 1 d . . .
O46 O 0.7556(3) 0.32060(11) -0.27305(17) 0.0231(8) Uani 1 1 d . . .
Cl Cl 0.5285(3) 0.37401(9) -0.40287(12) 0.0984(10) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.356(3) . ?
Gd1 O38 2.360(4) . ?
Gd1 O18 2.395(3) . ?
Gd1 O13 2.397(3) . ?
Gd1 O45 2.406(3) 4_566 ?
Gd1 O37 2.408(4) . ?
Gd1 O46 2.437(3) . ?
Gd1 O28 2.500(3) 2_654 ?
Gd1 O11 2.719(3) 4_566 ?
Gd1 C35 2.781(5) 2_654 ?
Gd1 C14 2.911(5) 4_566 ?
Gd1 Gd2 4.0263(14) . ?
Gd2 O11 2.350(3) 4_566 ?
Gd2 O35 2.354(4) . ?
Gd2 O36 2.369(4) . ?
Gd2 O12 2.408(3) . ?
Gd2 O19 2.414(3) . ?
Gd2 O29 2.482(3) . ?
Gd2 O30 2.490(3) . ?
Gd2 O1 2.504(3) . ?
Gd2 O2 2.631(3) . ?
Gd2 C36 2.817(5) . ?
Gd2 C1 2.919(5) . ?
C1 O1 1.239(6) . ?
C1 O2 1.267(6) . ?
C1 C2 1.516(7) . ?
C2 C7 1.381(7) . ?
C2 C3 1.382(7) . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(7) . ?
C4 N1 1.466(7) . ?
C5 C6 1.392(8) . ?
C5 C8 1.499(7) . ?
C6 C7 1.379(7) . ?
C6 N2 1.468(7) . ?
C7 H7 0.9300 . ?
C8 C13 1.394(7) . ?
C8 C9 1.401(8) . ?
C9 C10 1.380(7) . ?
C9 N3 1.469(7) . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(7) . ?
C11 C14 1.504(7) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 N4 1.473(7) . ?
C14 O45 1.245(6) . ?
C14 O11 1.258(6) . ?
C14 Gd1 2.911(5) 4_665 ?
C15 O13 1.247(6) . ?
C15 O12 1.252(6) . ?
C15 C16 1.524(7) . ?
C16 C17 1.377(7) . ?
C16 C21 1.380(8) . ?
C17 C18 1.386(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(8) . ?
C18 N5 1.473(7) . ?
C19 C20 1.403(8) . ?
C19 C40 1.498(7) 2_554 ?
C20 C21 1.371(8) . ?
C20 N6 1.471(8) . ?
C21 H21 0.9300 . ?
C22 O19 1.249(6) . ?
C22 O18 1.250(6) . ?
C22 C23 1.513(7) . ?
C23 C24 1.379(7) . ?
C23 C28 1.385(7) . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(7) . ?
C25 N7 1.476(7) . ?
C26 C27 1.414(7) . ?
C26 C29 1.497(7) . ?
C27 C28 1.376(7) . ?
C27 N8 1.465(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(7) . ?
C29 C34 1.402(7) . ?
C30 C31 1.381(7) . ?
C30 N9 1.478(7) . ?
C31 C32 1.388(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(7) . ?
C32 C35 1.503(7) . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 N10 1.467(7) . ?
C35 O28 1.251(6) . ?
C35 O46 1.260(6) 2_644 ?
C35 Gd1 2.781(5) 2_644 ?
C36 O29 1.246(6) . ?
C36 O30 1.263(6) . ?
C36 C37 1.506(7) . ?
C37 C42 1.376(7) . ?
C37 C38 1.383(7) . ?
C38 C39 1.383(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.405(8) . ?
C39 N12 1.464(7) . ?
C40 C41 1.386(8) . ?
C40 C19 1.498(7) 2_544 ?
C41 C42 1.386(7) . ?
C41 N11 1.488(7) . ?
C42 H42 0.9300 . ?
C43 O35 1.223(7) . ?
C43 N13 1.330(7) . ?
C43 H43 0.9300 . ?
C44 N13 1.458(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N13 1.461(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 O36 1.226(7) . ?
C46 N14 1.285(8) . ?
C46 H46 0.9300 . ?
C47 N14 1.438(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O37 1.183(8) . ?
C48 N15 1.317(9) . ?
C48 H48 0.9300 . ?
C49 N15 1.365(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N15 1.503(11) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 O38 1.240(7) . ?
C51 N16 1.319(8) . ?
C51 H51 0.9300 . ?
C52 N16 1.461(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 N16 1.447(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O39 1.219(7) . ?
C54 N17 1.328(8) . ?
C54 H54 0.9300 . ?
C55 N17 1.458(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 N17 1.451(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 O40 1.201(9) . ?
C57 N18 1.350(10) . ?
C57 H57 0.9300 . ?
C58 N18 1.412(13) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N18 1.484(11) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O41 1.243(11) . ?
C60 N19 1.327(12) . ?
C60 H60 0.9300 . ?
C61 N19 1.478(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N19 1.345(12) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 O42 1.221(11) . ?
C63 N20 1.331(10) . ?
C63 H63 0.9300 . ?
C64 N20 1.450(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 N20 1.421(11) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.358(13) . ?
C66 C71 1.361(12) . ?
C66 Cl 1.765(10) . ?
C67 C68 1.411(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.372(14) . ?
C68 H68 0.9300 . ?
C69 C74 1.353(10) . ?
C69 C70 1.388(13) . ?
C70 C71 1.393(13) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C73 N14 1.420(14) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 O43 1.268(10) . ?
C74 H74 0.9300 . ?
N1 O3 1.205(7) . ?
N1 O4 1.221(7) . ?
N2 O6 1.201(7) . ?
N2 O5 1.213(7) . ?
N3 O10 1.202(7) . ?
N3 O9 1.214(7) . ?
N4 O7 1.209(6) . ?
N4 O8 1.217(6) . ?
N5 O17 1.218(6) . ?
N5 O16 1.223(7) . ?
N6 O14 1.177(8) . ?
N6 O15 1.205(7) . ?
N7 O21 1.213(6) . ?
N7 O20 1.222(6) . ?
N8 O23 1.226(6) . ?
N8 O22 1.226(6) . ?
N9 O24 1.217(6) . ?
N9 O25 1.220(6) . ?
N10 O26 1.208(6) . ?
N10 O27 1.211(6) . ?
N11 O34 1.213(6) . ?
N11 O33 1.216(7) . ?
N12 O32 1.190(7) . ?
N12 O31 1.204(7) . ?
O11 Gd2 2.350(3) 4_665 ?
O11 Gd1 2.719(3) 4_665 ?
O28 Gd1 2.500(3) 2_644 ?
O45 Gd1 2.406(3) 4_665 ?
O46 C35 1.260(6) 2_654 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O38 144.24(12) . . ?
O2 Gd1 O18 83.18(12) . . ?
O38 Gd1 O18 74.51(13) . . ?
O2 Gd1 O13 72.40(12) . . ?
O38 Gd1 O13 142.37(12) . . ?
O18 Gd1 O13 133.50(12) . . ?
O2 Gd1 O45 122.97(12) . 4_566 ?
O38 Gd1 O45 80.01(13) . 4_566 ?
O18 Gd1 O45 78.82(12) . 4_566 ?
O13 Gd1 O45 82.24(12) . 4_566 ?
O2 Gd1 O37 73.95(13) . . ?
O38 Gd1 O37 72.56(13) . . ?
O18 Gd1 O37 71.16(13) . . ?
O13 Gd1 O37 133.74(13) . . ?
O45 Gd1 O37 143.57(13) 4_566 . ?
O2 Gd1 O46 89.82(12) . . ?
O38 Gd1 O46 92.72(13) . . ?
O18 Gd1 O46 145.02(12) . . ?
O13 Gd1 O46 75.12(12) . . ?
O45 Gd1 O46 131.81(12) 4_566 . ?
O37 Gd1 O46 73.96(13) . . ?
O2 Gd1 O28 132.31(12) . 2_654 ?
O38 Gd1 O28 74.49(12) . 2_654 ?
O18 Gd1 O28 144.48(12) . 2_654 ?
O13 Gd1 O28 69.72(12) . 2_654 ?
O45 Gd1 O28 79.15(12) 4_566 2_654 ?
O37 Gd1 O28 114.75(13) . 2_654 ?
O46 Gd1 O28 53.27(12) . 2_654 ?
O2 Gd1 O11 72.75(11) . 4_566 ?
O38 Gd1 O11 120.84(12) . 4_566 ?
O18 Gd1 O11 66.96(11) . 4_566 ?
O13 Gd1 O11 68.21(11) . 4_566 ?
O45 Gd1 O11 50.36(11) 4_566 4_566 ?
O37 Gd1 O11 128.57(12) . 4_566 ?
O46 Gd1 O11 142.62(11) . 4_566 ?
O28 Gd1 O11 116.67(11) 2_654 4_566 ?
O2 Gd1 C35 110.12(13) . 2_654 ?
O38 Gd1 C35 86.03(14) . 2_654 ?
O18 Gd1 C35 159.35(13) . 2_654 ?
O13 Gd1 C35 66.94(13) . 2_654 ?
O45 Gd1 C35 104.92(13) 4_566 2_654 ?
O37 Gd1 C35 96.74(14) . 2_654 ?
O46 Gd1 C35 26.93(13) . 2_654 ?
O28 Gd1 C35 26.73(13) 2_654 2_654 ?
O11 Gd1 C35 131.18(12) 4_566 2_654 ?
O2 Gd1 C14 98.23(13) . 4_566 ?
O38 Gd1 C14 100.37(13) . 4_566 ?
O18 Gd1 C14 70.98(12) . 4_566 ?
O13 Gd1 C14 74.10(12) . 4_566 ?
O45 Gd1 C14 24.83(13) 4_566 4_566 ?
O37 Gd1 C14 141.98(13) . 4_566 ?
O46 Gd1 C14 143.99(12) . 4_566 ?
O28 Gd1 C14 98.17(13) 2_654 4_566 ?
O11 Gd1 C14 25.54(12) 4_566 4_566 ?
C35 Gd1 C14 120.41(14) 2_654 4_566 ?
O2 Gd1 Gd2 38.53(8) . . ?
O38 Gd1 Gd2 142.46(9) . . ?
O18 Gd1 Gd2 68.96(9) . . ?
O13 Gd1 Gd2 67.28(8) . . ?
O45 Gd1 Gd2 84.69(8) 4_566 . ?
O37 Gd1 Gd2 102.72(10) . . ?
O46 Gd1 Gd2 122.42(9) . . ?
O28 Gd1 Gd2 135.61(9) 2_654 . ?
O11 Gd1 Gd2 34.33(7) 4_566 . ?
C35 Gd1 Gd2 131.21(10) 2_654 . ?
C14 Gd1 Gd2 59.87(10) 4_566 . ?
O11 Gd2 O35 145.40(13) 4_566 . ?
O11 Gd2 O36 84.03(13) 4_566 . ?
O35 Gd2 O36 73.56(14) . . ?
O11 Gd2 O12 74.64(12) 4_566 . ?
O35 Gd2 O12 74.30(13) . . ?
O36 Gd2 O12 74.99(12) . . ?
O11 Gd2 O19 75.79(12) 4_566 . ?
O35 Gd2 O19 138.12(13) . . ?
O36 Gd2 O19 135.91(13) . . ?
O12 Gd2 O19 133.33(12) . . ?
O11 Gd2 O29 80.04(12) 4_566 . ?
O35 Gd2 O29 114.51(13) . . ?
O36 Gd2 O29 69.24(12) . . ?
O12 Gd2 O29 137.82(12) . . ?
O19 Gd2 O29 68.89(12) . . ?
O11 Gd2 O30 129.46(11) 4_566 . ?
O35 Gd2 O30 78.90(13) . . ?
O36 Gd2 O30 93.57(13) . . ?
O12 Gd2 O30 152.87(12) . . ?
O19 Gd2 O30 71.49(12) . . ?
O29 Gd2 O30 52.74(12) . . ?
O11 Gd2 O1 123.46(12) 4_566 . ?
O35 Gd2 O1 74.15(13) . . ?
O36 Gd2 O1 147.68(13) . . ?
O12 Gd2 O1 94.88(12) . . ?
O19 Gd2 O1 72.83(12) . . ?
O29 Gd2 O1 127.29(12) . . ?
O30 Gd2 O1 81.66(11) . . ?
O11 Gd2 O2 74.53(11) 4_566 . ?
O35 Gd2 O2 107.65(13) . . ?
O36 Gd2 O2 141.77(12) . . ?
O12 Gd2 O2 69.03(11) . . ?
O19 Gd2 O2 68.77(11) . . ?
O29 Gd2 O2 134.62(12) . . ?
O30 Gd2 O2 124.51(11) . . ?
O1 Gd2 O2 50.63(11) . . ?
O11 Gd2 C36 104.13(14) 4_566 . ?
O35 Gd2 C36 98.63(14) . . ?
O36 Gd2 C36 82.17(14) . . ?
O12 Gd2 C36 157.15(13) . . ?
O19 Gd2 C36 65.90(13) . . ?
O29 Gd2 C36 26.22(13) . . ?
O30 Gd2 C36 26.64(13) . . ?
O1 Gd2 C36 104.17(13) . . ?
O2 Gd2 C36 133.29(12) . . ?
O11 Gd2 C1 99.32(13) 4_566 . ?
O35 Gd2 C1 91.06(14) . . ?
O36 Gd2 C1 154.97(13) . . ?
O12 Gd2 C1 81.96(12) . . ?
O19 Gd2 C1 68.21(13) . . ?
O29 Gd2 C1 135.78(13) . . ?
O30 Gd2 C1 102.88(13) . . ?
O1 Gd2 C1 24.92(13) . . ?
O2 Gd2 C1 25.72(12) . . ?
C36 Gd2 C1 120.33(14) . . ?
O11 Gd2 Gd1 40.74(8) 4_566 . ?
O35 Gd2 Gd1 134.56(10) . . ?
O36 Gd2 Gd1 119.41(10) . . ?
O12 Gd2 Gd1 68.91(8) . . ?
O19 Gd2 Gd1 65.06(8) . . ?
O29 Gd2 Gd1 110.59(9) . . ?
O30 Gd2 Gd1 136.47(8) . . ?
O1 Gd2 Gd1 83.23(8) . . ?
O2 Gd2 Gd1 33.91(8) . . ?
C36 Gd2 Gd1 125.22(10) . . ?
C1 Gd2 Gd1 58.67(10) . . ?
O1 C1 O2 122.7(5) . . ?
O1 C1 C2 119.2(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 Gd2 58.4(3) . . ?
O2 C1 Gd2 64.3(3) . . ?
C2 C1 Gd2 177.4(4) . . ?
C7 C2 C3 120.0(5) . . ?
C7 C2 C1 119.3(5) . . ?
C3 C2 C1 120.6(5) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 123.4(5) . . ?
C3 C4 N1 116.9(5) . . ?
C5 C4 N1 119.6(4) . . ?
C4 C5 C6 115.1(5) . . ?
C4 C5 C8 123.5(5) . . ?
C6 C5 C8 121.1(5) . . ?
C7 C6 C5 123.4(5) . . ?
C7 C6 N2 117.9(5) . . ?
C5 C6 N2 118.7(5) . . ?
C6 C7 C2 119.1(5) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
C13 C8 C9 115.2(5) . . ?
C13 C8 C5 120.9(5) . . ?
C9 C8 C5 123.9(5) . . ?
C10 C9 C8 123.1(5) . . ?
C10 C9 N3 116.7(5) . . ?
C8 C9 N3 120.2(5) . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 C14 118.7(4) . . ?
C12 C11 C14 120.7(4) . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 123.4(5) . . ?
C12 C13 N4 116.3(5) . . ?
C8 C13 N4 120.3(4) . . ?
O45 C14 O11 122.9(4) . . ?
O45 C14 C11 118.2(4) . . ?
O11 C14 C11 118.9(4) . . ?
O45 C14 Gd1 54.2(2) . 4_665 ?
O11 C14 Gd1 68.7(3) . 4_665 ?
C11 C14 Gd1 172.4(3) . 4_665 ?
O13 C15 O12 128.3(5) . . ?
O13 C15 C16 115.8(4) . . ?
O12 C15 C16 115.9(4) . . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 C15 120.4(5) . . ?
C21 C16 C15 120.9(5) . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 123.3(5) . . ?
C17 C18 N5 116.6(5) . . ?
C19 C18 N5 120.1(5) . . ?
C18 C19 C20 114.3(5) . . ?
C18 C19 C40 121.8(5) . 2_554 ?
C20 C19 C40 123.5(5) . 2_554 ?
C21 C20 C19 123.3(5) . . ?
C21 C20 N6 116.5(5) . . ?
C19 C20 N6 120.2(5) . . ?
C20 C21 C16 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
O19 C22 O18 128.7(5) . . ?
O19 C22 C23 115.6(4) . . ?
O18 C22 C23 115.7(4) . . ?
C24 C23 C28 119.0(5) . . ?
C24 C23 C22 120.3(5) . . ?
C28 C23 C22 120.6(5) . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 123.9(5) . . ?
C26 C25 N7 120.2(5) . . ?
C24 C25 N7 115.8(5) . . ?
C25 C26 C27 115.0(5) . . ?
C25 C26 C29 121.8(5) . . ?
C27 C26 C29 122.8(5) . . ?
C28 C27 C26 122.1(5) . . ?
C28 C27 N8 117.4(5) . . ?
C26 C27 N8 120.3(5) . . ?
C27 C28 C23 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 115.5(5) . . ?
C30 C29 C26 120.2(5) . . ?
C34 C29 C26 124.2(5) . . ?
C31 C30 C29 123.4(5) . . ?
C31 C30 N9 115.9(5) . . ?
C29 C30 N9 120.6(5) . . ?
C30 C31 C32 119.4(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 C35 119.5(5) . . ?
C33 C32 C35 121.1(5) . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 122.6(5) . . ?
C33 C34 N10 116.9(5) . . ?
C29 C34 N10 120.5(5) . . ?
O28 C35 O46 123.7(5) . 2_644 ?
O28 C35 C32 118.1(5) . . ?
O46 C35 C32 118.1(4) 2_644 . ?
O28 C35 Gd1 64.0(3) . 2_644 ?
O46 C35 Gd1 61.1(3) 2_644 2_644 ?
C32 C35 Gd1 164.4(3) . 2_644 ?
O29 C36 O30 123.3(5) . . ?
O29 C36 C37 117.7(5) . . ?
O30 C36 C37 118.9(5) . . ?
O29 C36 Gd2 61.7(3) . . ?
O30 C36 Gd2 62.1(3) . . ?
C37 C36 Gd2 170.5(3) . . ?
C42 C37 C38 119.4(5) . . ?
C42 C37 C36 121.0(5) . . ?
C38 C37 C36 119.6(5) . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 122.8(5) . . ?
C38 C39 N12 116.3(5) . . ?
C40 C39 N12 120.8(5) . . ?
C41 C40 C39 114.2(5) . . ?
C41 C40 C19 122.0(5) . 2_544 ?
C39 C40 C19 123.7(5) . 2_544 ?
C40 C41 C42 124.3(5) . . ?
C40 C41 N11 119.8(5) . . ?
C42 C41 N11 115.9(5) . . ?
C37 C42 C41 119.0(5) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
O35 C43 N13 124.0(6) . . ?
O35 C43 H43 118.0 . . ?
N13 C43 H43 118.0 . . ?
N13 C44 H44A 109.5 . . ?
N13 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N13 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 C45 H45A 109.5 . . ?
N13 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N13 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O36 C46 N14 126.4(6) . . ?
O36 C46 H46 116.8 . . ?
N14 C46 H46 116.8 . . ?
N14 C47 H47A 109.5 . . ?
N14 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N14 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O37 C48 N15 129.7(8) . . ?
O37 C48 H48 115.2 . . ?
N15 C48 H48 115.2 . . ?
N15 C49 H49A 109.5 . . ?
N15 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N15 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N15 C50 H50A 109.5 . . ?
N15 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N15 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O38 C51 N16 123.5(5) . . ?
O38 C51 H51 118.2 . . ?
N16 C51 H51 118.2 . . ?
N16 C52 H52A 109.5 . . ?
N16 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N16 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 H53A 109.5 . . ?
N16 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N16 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O39 C54 N17 125.3(6) . . ?
O39 C54 H54 117.3 . . ?
N17 C54 H54 117.3 . . ?
N17 C55 H55A 109.5 . . ?
N17 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N17 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N17 C56 H56A 109.5 . . ?
N17 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N17 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O40 C57 N18 122.9(9) . . ?
O40 C57 H57 118.5 . . ?
N18 C57 H57 118.5 . . ?
N18 C58 H58A 109.5 . . ?
N18 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N18 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N18 C59 H59A 109.5 . . ?
N18 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N18 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O41 C60 N19 125.5(11) . . ?
O41 C60 H60 117.2 . . ?
N19 C60 H60 117.2 . . ?
N19 C61 H61A 109.5 . . ?
N19 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N19 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N19 C62 H62A 109.5 . . ?
N19 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N19 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O42 C63 N20 124.0(10) . . ?
O42 C63 H63 118.0 . . ?
N20 C63 H63 118.0 . . ?
N20 C64 H64A 109.5 . . ?
N20 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N20 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N20 C65 H65A 109.5 . . ?
N20 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N20 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 124.3(10) . . ?
C67 C66 Cl 117.9(8) . . ?
C71 C66 Cl 117.7(8) . . ?
C66 C67 C68 117.0(10) . . ?
C66 C67 H67 121.5 . . ?
C68 C67 H67 121.5 . . ?
C69 C68 C67 119.3(10) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C74 C69 C68 114.3(9) . . ?
C74 C69 C70 122.8(9) . . ?
C68 C69 C70 122.7(10) . . ?
C69 C70 C71 117.3(9) . . ?
C69 C70 H70 121.4 . . ?
C71 C70 H70 121.4 . . ?
C66 C71 C70 119.4(10) . . ?
C66 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
N14 C73 H73A 109.5 . . ?
N14 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N14 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O43 C74 C69 127.3(7) . . ?
O43 C74 H74 116.4 . . ?
C69 C74 H74 116.4 . . ?
O3 N1 O4 124.4(5) . . ?
O3 N1 C4 117.9(5) . . ?
O4 N1 C4 117.6(5) . . ?
O6 N2 O5 122.8(6) . . ?
O6 N2 C6 120.4(5) . . ?
O5 N2 C6 116.9(5) . . ?
O10 N3 O9 123.3(5) . . ?
O10 N3 C9 118.8(5) . . ?
O9 N3 C9 117.7(5) . . ?
O7 N4 O8 123.7(5) . . ?
O7 N4 C13 117.5(5) . . ?
O8 N4 C13 118.7(5) . . ?
O17 N5 O16 123.8(5) . . ?
O17 N5 C18 119.0(5) . . ?
O16 N5 C18 117.2(5) . . ?
O14 N6 O15 121.0(6) . . ?
O14 N6 C20 118.7(5) . . ?
O15 N6 C20 119.9(5) . . ?
O21 N7 O20 123.4(5) . . ?
O21 N7 C25 117.7(5) . . ?
O20 N7 C25 118.9(5) . . ?
O23 N8 O22 122.9(5) . . ?
O23 N8 C27 117.9(5) . . ?
O22 N8 C27 119.0(5) . . ?
O24 N9 O25 124.3(5) . . ?
O24 N9 C30 117.1(5) . . ?
O25 N9 C30 118.6(5) . . ?
O26 N10 O27 123.3(5) . . ?
O26 N10 C34 118.2(5) . . ?
O27 N10 C34 118.5(5) . . ?
O34 N11 O33 124.7(5) . . ?
O34 N11 C41 118.5(5) . . ?
O33 N11 C41 116.8(5) . . ?
O32 N12 O31 122.2(6) . . ?
O32 N12 C39 119.1(5) . . ?
O31 N12 C39 118.5(5) . . ?
C43 N13 C44 121.4(5) . . ?
C43 N13 C45 120.6(6) . . ?
C44 N13 C45 118.0(5) . . ?
C46 N14 C73 120.2(7) . . ?
C46 N14 C47 123.9(7) . . ?
C73 N14 C47 115.8(7) . . ?
C48 N15 C49 127.8(8) . . ?
C48 N15 C50 116.5(6) . . ?
C49 N15 C50 115.7(8) . . ?
C51 N16 C53 121.9(5) . . ?
C51 N16 C52 121.5(5) . . ?
C53 N16 C52 116.6(5) . . ?
C54 N17 C56 122.1(6) . . ?
C54 N17 C55 120.0(6) . . ?
C56 N17 C55 117.9(7) . . ?
C57 N18 C58 120.9(12) . . ?
C57 N18 C59 120.0(8) . . ?
C58 N18 C59 119.1(11) . . ?
C60 N19 C62 117.9(10) . . ?
C60 N19 C61 118.5(10) . . ?
C62 N19 C61 121.7(9) . . ?
C63 N20 C65 119.1(8) . . ?
C63 N20 C64 117.3(8) . . ?
C65 N20 C64 123.6(9) . . ?
C1 O1 Gd2 96.6(3) . . ?
C1 O2 Gd1 153.7(3) . . ?
C1 O2 Gd2 90.0(3) . . ?
Gd1 O2 Gd2 107.56(12) . . ?
C14 O11 Gd2 169.3(3) . 4_665 ?
C14 O11 Gd1 85.8(3) . 4_665 ?
Gd2 O11 Gd1 104.93(12) 4_665 4_665 ?
C15 O12 Gd2 134.7(3) . . ?
C15 O13 Gd1 139.0(3) . . ?
C22 O18 Gd1 130.1(3) . . ?
C22 O19 Gd2 137.3(3) . . ?
C35 O28 Gd1 89.2(3) . 2_644 ?
C36 O29 Gd2 92.1(3) . . ?
C36 O30 Gd2 91.3(3) . . ?
C43 O35 Gd2 146.6(4) . . ?
C46 O36 Gd2 136.3(4) . . ?
C48 O37 Gd1 134.0(5) . . ?
C51 O38 Gd1 131.4(4) . . ?
C14 O45 Gd1 100.9(3) . 4_665 ?
C35 O46 Gd1 91.9(3) 2_654 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Gd1 Gd2 O11 -174.19(18) . . . 4_566 ?
O38 Gd1 Gd2 O11 65.57(19) . . . 4_566 ?
O18 Gd1 Gd2 O11 79.61(16) . . . 4_566 ?
O13 Gd1 Gd2 O11 -84.22(15) . . . 4_566 ?
O45 Gd1 Gd2 O11 -0.43(15) 4_566 . . 4_566 ?
O37 Gd1 Gd2 O11 143.41(16) . . . 4_566 ?
O46 Gd1 Gd2 O11 -137.67(16) . . . 4_566 ?
O28 Gd1 Gd2 O11 -69.01(17) 2_654 . . 4_566 ?
C35 Gd1 Gd2 O11 -105.64(19) 2_654 . . 4_566 ?
C14 Gd1 Gd2 O11 0.01(16) 4_566 . . 4_566 ?
O2 Gd1 Gd2 O35 -45.37(19) . . . . ?
O38 Gd1 Gd2 O35 -165.6(2) . . . . ?
O18 Gd1 Gd2 O35 -151.56(17) . . . . ?
O13 Gd1 Gd2 O35 44.60(17) . . . . ?
O45 Gd1 Gd2 O35 128.39(17) 4_566 . . . ?
O37 Gd1 Gd2 O35 -87.76(17) . . . . ?
O46 Gd1 Gd2 O35 -8.84(17) . . . . ?
O28 Gd1 Gd2 O35 59.82(18) 2_654 . . . ?
O11 Gd1 Gd2 O35 128.82(19) 4_566 . . . ?
C35 Gd1 Gd2 O35 23.2(2) 2_654 . . . ?
C14 Gd1 Gd2 O35 128.83(18) 4_566 . . . ?
O2 Gd1 Gd2 O36 -141.06(17) . . . . ?
O38 Gd1 Gd2 O36 98.70(18) . . . . ?
O18 Gd1 Gd2 O36 112.75(14) . . . . ?
O13 Gd1 Gd2 O36 -51.09(14) . . . . ?
O45 Gd1 Gd2 O36 32.71(14) 4_566 . . . ?
O37 Gd1 Gd2 O36 176.55(14) . . . . ?
O46 Gd1 Gd2 O36 -104.53(15) . . . . ?
O28 Gd1 Gd2 O36 -35.87(16) 2_654 . . . ?
O11 Gd1 Gd2 O36 33.13(16) 4_566 . . . ?
C35 Gd1 Gd2 O36 -72.50(17) 2_654 . . . ?
C14 Gd1 Gd2 O36 33.15(15) 4_566 . . . ?
O2 Gd1 Gd2 O12 -83.47(16) . . . . ?
O38 Gd1 Gd2 O12 156.29(17) . . . . ?
O18 Gd1 Gd2 O12 170.34(13) . . . . ?
O13 Gd1 Gd2 O12 6.50(13) . . . . ?
O45 Gd1 Gd2 O12 90.30(12) 4_566 . . . ?
O37 Gd1 Gd2 O12 -125.86(13) . . . . ?
O46 Gd1 Gd2 O12 -46.94(13) . . . . ?
O28 Gd1 Gd2 O12 21.72(15) 2_654 . . . ?
O11 Gd1 Gd2 O12 90.72(15) 4_566 . . . ?
C35 Gd1 Gd2 O12 -14.91(17) 2_654 . . . ?
C14 Gd1 Gd2 O12 90.74(14) 4_566 . . . ?
O2 Gd1 Gd2 O19 88.62(16) . . . . ?
O38 Gd1 Gd2 O19 -31.62(17) . . . . ?
O18 Gd1 Gd2 O19 -17.58(13) . . . . ?
O13 Gd1 Gd2 O19 178.59(13) . . . . ?
O45 Gd1 Gd2 O19 -97.62(13) 4_566 . . . ?
O37 Gd1 Gd2 O19 46.22(13) . . . . ?
O46 Gd1 Gd2 O19 125.14(14) . . . . ?
O28 Gd1 Gd2 O19 -166.20(15) 2_654 . . . ?
O11 Gd1 Gd2 O19 -97.19(16) 4_566 . . . ?
C35 Gd1 Gd2 O19 157.17(17) 2_654 . . . ?
C14 Gd1 Gd2 O19 -97.18(14) 4_566 . . . ?
O2 Gd1 Gd2 O29 141.82(16) . . . . ?
O38 Gd1 Gd2 O29 21.58(17) . . . . ?
O18 Gd1 Gd2 O29 35.62(13) . . . . ?
O13 Gd1 Gd2 O29 -128.21(12) . . . . ?
O45 Gd1 Gd2 O29 -44.42(12) 4_566 . . . ?
O37 Gd1 Gd2 O29 99.42(13) . . . . ?
O46 Gd1 Gd2 O29 178.34(13) . . . . ?
O28 Gd1 Gd2 O29 -113.00(15) 2_654 . . . ?
O11 Gd1 Gd2 O29 -43.99(15) 4_566 . . . ?
C35 Gd1 Gd2 O29 -149.62(16) 2_654 . . . ?
C14 Gd1 Gd2 O29 -43.98(13) 4_566 . . . ?
O2 Gd1 Gd2 O30 84.75(17) . . . . ?
O38 Gd1 Gd2 O30 -35.49(19) . . . . ?
O18 Gd1 Gd2 O30 -21.45(15) . . . . ?
O13 Gd1 Gd2 O30 174.72(15) . . . . ?
O45 Gd1 Gd2 O30 -101.49(14) 4_566 . . . ?
O37 Gd1 Gd2 O30 42.35(15) . . . . ?
O46 Gd1 Gd2 O30 121.27(15) . . . . ?
O28 Gd1 Gd2 O30 -170.07(16) 2_654 . . . ?
O11 Gd1 Gd2 O30 -101.06(17) 4_566 . . . ?
C35 Gd1 Gd2 O30 153.31(18) 2_654 . . . ?
C14 Gd1 Gd2 O30 -101.05(16) 4_566 . . . ?
O2 Gd1 Gd2 O1 14.44(16) . . . . ?
O38 Gd1 Gd2 O1 -105.80(17) . . . . ?
O18 Gd1 Gd2 O1 -91.76(13) . . . . ?
O13 Gd1 Gd2 O1 104.41(13) . . . . ?
O45 Gd1 Gd2 O1 -171.80(12) 4_566 . . . ?
O37 Gd1 Gd2 O1 -27.96(13) . . . . ?
O46 Gd1 Gd2 O1 50.96(13) . . . . ?
O28 Gd1 Gd2 O1 119.62(15) 2_654 . . . ?
O11 Gd1 Gd2 O1 -171.37(15) 4_566 . . . ?
C35 Gd1 Gd2 O1 83.00(16) 2_654 . . . ?
C14 Gd1 Gd2 O1 -171.36(14) 4_566 . . . ?
O38 Gd1 Gd2 O2 -120.2(2) . . . . ?
O18 Gd1 Gd2 O2 -106.20(16) . . . . ?
O13 Gd1 Gd2 O2 89.97(16) . . . . ?
O45 Gd1 Gd2 O2 173.76(16) 4_566 . . . ?
O37 Gd1 Gd2 O2 -42.40(16) . . . . ?
O46 Gd1 Gd2 O2 36.53(16) . . . . ?
O28 Gd1 Gd2 O2 105.19(18) 2_654 . . . ?
O11 Gd1 Gd2 O2 174.19(18) 4_566 . . . ?
C35 Gd1 Gd2 O2 68.56(19) 2_654 . . . ?
C14 Gd1 Gd2 O2 174.20(16) 4_566 . . . ?
O2 Gd1 Gd2 C36 117.02(18) . . . . ?
O38 Gd1 Gd2 C36 -3.22(19) . . . . ?
O18 Gd1 Gd2 C36 10.83(16) . . . . ?
O13 Gd1 Gd2 C36 -153.01(15) . . . . ?
O45 Gd1 Gd2 C36 -69.21(15) 4_566 . . . ?
O37 Gd1 Gd2 C36 74.63(16) . . . . ?
O46 Gd1 Gd2 C36 153.55(16) . . . . ?
O28 Gd1 Gd2 C36 -137.79(17) 2_654 . . . ?
O11 Gd1 Gd2 C36 -68.79(18) 4_566 . . . ?
C35 Gd1 Gd2 C36 -174.42(19) 2_654 . . . ?
C14 Gd1 Gd2 C36 -68.78(16) 4_566 . . . ?
O2 Gd1 Gd2 C1 9.93(17) . . . . ?
O38 Gd1 Gd2 C1 -110.31(18) . . . . ?
O18 Gd1 Gd2 C1 -96.26(15) . . . . ?
O13 Gd1 Gd2 C1 99.90(14) . . . . ?
O45 Gd1 Gd2 C1 -176.30(14) 4_566 . . . ?
O37 Gd1 Gd2 C1 -32.46(15) . . . . ?
O46 Gd1 Gd2 C1 46.46(15) . . . . ?
O28 Gd1 Gd2 C1 115.12(16) 2_654 . . . ?
O11 Gd1 Gd2 C1 -175.87(17) 4_566 . . . ?
C35 Gd1 Gd2 C1 78.49(18) 2_654 . . . ?
C14 Gd1 Gd2 C1 -175.86(15) 4_566 . . . ?
O11 Gd2 C1 O1 166.6(3) 4_566 . . . ?
O35 Gd2 C1 O1 -46.5(3) . . . . ?
O36 Gd2 C1 O1 -97.5(4) . . . . ?
O12 Gd2 C1 O1 -120.5(3) . . . . ?
O19 Gd2 C1 O1 96.1(3) . . . . ?
O29 Gd2 C1 O1 81.4(3) . . . . ?
O30 Gd2 C1 O1 32.3(3) . . . . ?
O2 Gd2 C1 O1 -177.9(5) . . . . ?
C36 Gd2 C1 O1 54.1(3) . . . . ?
Gd1 Gd2 C1 O1 169.3(3) . . . . ?
O11 Gd2 C1 O2 -15.5(3) 4_566 . . . ?
O35 Gd2 C1 O2 131.3(3) . . . . ?
O36 Gd2 C1 O2 80.3(4) . . . . ?
O12 Gd2 C1 O2 57.3(3) . . . . ?
O19 Gd2 C1 O2 -86.1(3) . . . . ?
O29 Gd2 C1 O2 -100.8(3) . . . . ?
O30 Gd2 C1 O2 -149.8(3) . . . . ?
O1 Gd2 C1 O2 177.9(5) . . . . ?
C36 Gd2 C1 O2 -128.0(3) . . . . ?
Gd1 Gd2 C1 O2 -12.8(2) . . . . ?
O11 Gd2 C1 C2 143(8) 4_566 . . . ?
O35 Gd2 C1 C2 -70(8) . . . . ?
O36 Gd2 C1 C2 -121(8) . . . . ?
O12 Gd2 C1 C2 -144(8) . . . . ?
O19 Gd2 C1 C2 73(8) . . . . ?
O29 Gd2 C1 C2 58(8) . . . . ?
O30 Gd2 C1 C2 9(8) . . . . ?
O1 Gd2 C1 C2 -23(8) . . . . ?
O2 Gd2 C1 C2 159(8) . . . . ?
C36 Gd2 C1 C2 31(8) . . . . ?
Gd1 Gd2 C1 C2 146(8) . . . . ?
O1 C1 C2 C7 -21.0(7) . . . . ?
O2 C1 C2 C7 160.0(5) . . . . ?
Gd2 C1 C2 C7 2(8) . . . . ?
O1 C1 C2 C3 156.4(5) . . . . ?
O2 C1 C2 C3 -22.5(7) . . . . ?
Gd2 C1 C2 C3 179(100) . . . . ?
C7 C2 C3 C4 -1.7(8) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C3 C4 N1 178.2(5) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
N1 C4 C5 C6 -177.0(5) . . . . ?
C3 C4 C5 C8 173.8(5) . . . . ?
N1 C4 C5 C8 -3.7(8) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C8 C5 C6 C7 -174.1(5) . . . . ?
C4 C5 C6 N2 176.6(5) . . . . ?
C8 C5 C6 N2 3.0(8) . . . . ?
C5 C6 C7 C2 -0.4(9) . . . . ?
N2 C6 C7 C2 -177.6(5) . . . . ?
C3 C2 C7 C6 1.6(8) . . . . ?
C1 C2 C7 C6 179.1(5) . . . . ?
C4 C5 C8 C13 -99.6(7) . . . . ?
C6 C5 C8 C13 73.4(7) . . . . ?
C4 C5 C8 C9 83.8(7) . . . . ?
C6 C5 C8 C9 -103.3(7) . . . . ?
C13 C8 C9 C10 1.5(8) . . . . ?
C5 C8 C9 C10 178.3(5) . . . . ?
C13 C8 C9 N3 -178.1(5) . . . . ?
C5 C8 C9 N3 -1.3(8) . . . . ?
C8 C9 C10 C11 -4.0(8) . . . . ?
N3 C9 C10 C11 175.6(5) . . . . ?
C9 C10 C11 C12 3.0(8) . . . . ?
C9 C10 C11 C14 -177.8(5) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C14 C11 C12 C13 -178.9(5) . . . . ?
C11 C12 C13 C8 -3.0(8) . . . . ?
C11 C12 C13 N4 176.9(5) . . . . ?
C9 C8 C13 C12 2.1(8) . . . . ?
C5 C8 C13 C12 -174.8(5) . . . . ?
C9 C8 C13 N4 -177.8(5) . . . . ?
C5 C8 C13 N4 5.3(8) . . . . ?
C10 C11 C14 O45 -18.4(7) . . . . ?
C12 C11 C14 O45 160.9(5) . . . . ?
C10 C11 C14 O11 161.8(4) . . . . ?
C12 C11 C14 O11 -19.0(7) . . . . ?
C10 C11 C14 Gd1 -26(3) . . . 4_665 ?
C12 C11 C14 Gd1 153(2) . . . 4_665 ?
O13 C15 C16 C17 -2.2(7) . . . . ?
O12 C15 C16 C17 177.3(5) . . . . ?
O13 C15 C16 C21 -178.4(5) . . . . ?
O12 C15 C16 C21 1.1(7) . . . . ?
C21 C16 C17 C18 0.5(8) . . . . ?
C15 C16 C17 C18 -175.8(5) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C16 C17 C18 N5 176.4(5) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
N5 C18 C19 C20 -176.4(5) . . . . ?
C17 C18 C19 C40 173.3(5) . . . 2_554 ?
N5 C18 C19 C40 -3.1(8) . . . 2_554 ?
C18 C19 C20 C21 -0.2(9) . . . . ?
C40 C19 C20 C21 -173.4(6) 2_554 . . . ?
C18 C19 C20 N6 -179.7(6) . . . . ?
C40 C19 C20 N6 7.2(9) 2_554 . . . ?
C19 C20 C21 C16 0.6(10) . . . . ?
N6 C20 C21 C16 -179.9(6) . . . . ?
C17 C16 C21 C20 -0.8(9) . . . . ?
C15 C16 C21 C20 175.5(5) . . . . ?
O19 C22 C23 C24 -11.4(7) . . . . ?
O18 C22 C23 C24 169.9(5) . . . . ?
O19 C22 C23 C28 164.0(5) . . . . ?
O18 C22 C23 C28 -14.7(7) . . . . ?
C28 C23 C24 C25 1.3(8) . . . . ?
C22 C23 C24 C25 176.7(5) . . . . ?
C23 C24 C25 C26 -2.0(9) . . . . ?
C23 C24 C25 N7 -177.4(5) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
N7 C25 C26 C27 175.6(5) . . . . ?
C24 C25 C26 C29 -173.0(5) . . . . ?
N7 C25 C26 C29 2.2(8) . . . . ?
C25 C26 C27 C28 1.9(8) . . . . ?
C29 C26 C27 C28 175.2(5) . . . . ?
C25 C26 C27 N8 -173.2(5) . . . . ?
C29 C26 C27 N8 0.1(8) . . . . ?
C26 C27 C28 C23 -2.6(9) . . . . ?
N8 C27 C28 C23 172.6(5) . . . . ?
C24 C23 C28 C27 0.9(8) . . . . ?
C22 C23 C28 C27 -174.5(5) . . . . ?
C25 C26 C29 C30 76.9(7) . . . . ?
C27 C26 C29 C30 -96.0(7) . . . . ?
C25 C26 C29 C34 -101.0(7) . . . . ?
C27 C26 C29 C34 86.2(7) . . . . ?
C34 C29 C30 C31 -2.8(8) . . . . ?
C26 C29 C30 C31 179.2(5) . . . . ?
C34 C29 C30 N9 178.2(5) . . . . ?
C26 C29 C30 N9 0.2(8) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
N9 C30 C31 C32 178.9(5) . . . . ?
C30 C31 C32 C33 2.5(8) . . . . ?
C30 C31 C32 C35 -175.4(5) . . . . ?
C31 C32 C33 C34 -1.7(8) . . . . ?
C35 C32 C33 C34 176.2(5) . . . . ?
C32 C33 C34 C29 -1.5(8) . . . . ?
C32 C33 C34 N10 178.3(5) . . . . ?
C30 C29 C34 C33 3.6(8) . . . . ?
C26 C29 C34 C33 -178.5(5) . . . . ?
C30 C29 C34 N10 -176.2(5) . . . . ?
C26 C29 C34 N10 1.8(8) . . . . ?
C31 C32 C35 O28 -1.7(7) . . . . ?
C33 C32 C35 O28 -179.6(5) . . . . ?
C31 C32 C35 O46 175.0(5) . . . 2_644 ?
C33 C32 C35 O46 -2.8(7) . . . 2_644 ?
C31 C32 C35 Gd1 92.0(14) . . . 2_644 ?
C33 C32 C35 Gd1 -85.8(14) . . . 2_644 ?
O11 Gd2 C36 O29 23.8(3) 4_566 . . . ?
O35 Gd2 C36 O29 -129.9(3) . . . . ?
O36 Gd2 C36 O29 -58.0(3) . . . . ?
O12 Gd2 C36 O29 -60.1(5) . . . . ?
O19 Gd2 C36 O29 90.9(3) . . . . ?
O30 Gd2 C36 O29 -172.4(5) . . . . ?
O1 Gd2 C36 O29 154.4(3) . . . . ?
O2 Gd2 C36 O29 105.7(3) . . . . ?
C1 Gd2 C36 O29 133.7(3) . . . . ?
Gd1 Gd2 C36 O29 62.7(3) . . . . ?
O11 Gd2 C36 O30 -163.7(3) 4_566 . . . ?
O35 Gd2 C36 O30 42.5(3) . . . . ?
O36 Gd2 C36 O30 114.5(3) . . . . ?
O12 Gd2 C36 O30 112.4(4) . . . . ?
O19 Gd2 C36 O30 -96.7(3) . . . . ?
O29 Gd2 C36 O30 172.4(5) . . . . ?
O1 Gd2 C36 O30 -33.2(3) . . . . ?
O2 Gd2 C36 O30 -81.8(3) . . . . ?
C1 Gd2 C36 O30 -53.8(3) . . . . ?
Gd1 Gd2 C36 O30 -124.9(3) . . . . ?
O11 Gd2 C36 C37 -65(2) 4_566 . . . ?
O35 Gd2 C36 C37 141(2) . . . . ?
O36 Gd2 C36 C37 -147(2) . . . . ?
O12 Gd2 C36 C37 -149(2) . . . . ?
O19 Gd2 C36 C37 2(2) . . . . ?
O29 Gd2 C36 C37 -89(2) . . . . ?
O30 Gd2 C36 C37 99(2) . . . . ?
O1 Gd2 C36 C37 65(2) . . . . ?
O2 Gd2 C36 C37 17(2) . . . . ?
C1 Gd2 C36 C37 45(2) . . . . ?
Gd1 Gd2 C36 C37 -26(2) . . . . ?
O29 C36 C37 C42 -165.4(5) . . . . ?
O30 C36 C37 C42 12.0(7) . . . . ?
Gd2 C36 C37 C42 -81(2) . . . . ?
O29 C36 C37 C38 13.5(7) . . . . ?
O30 C36 C37 C38 -169.2(5) . . . . ?
Gd2 C36 C37 C38 97(2) . . . . ?
C42 C37 C38 C39 2.1(8) . . . . ?
C36 C37 C38 C39 -176.8(5) . . . . ?
C37 C38 C39 C40 4.2(8) . . . . ?
C37 C38 C39 N12 -176.3(5) . . . . ?
C38 C39 C40 C41 -6.4(8) . . . . ?
N12 C39 C40 C41 174.1(5) . . . . ?
C38 C39 C40 C19 176.1(5) . . . 2_544 ?
N12 C39 C40 C19 -3.3(8) . . . 2_544 ?
C39 C40 C41 C42 2.8(8) . . . . ?
C19 C40 C41 C42 -179.6(5) 2_544 . . . ?
C39 C40 C41 N11 -176.3(5) . . . . ?
C19 C40 C41 N11 1.3(8) 2_544 . . . ?
C38 C37 C42 C41 -5.5(8) . . . . ?
C36 C37 C42 C41 173.4(5) . . . . ?
C40 C41 C42 C37 3.0(8) . . . . ?
N11 C41 C42 C37 -177.9(5) . . . . ?
C71 C66 C67 C68 0.8(15) . . . . ?
Cl C66 C67 C68 -178.3(7) . . . . ?
C66 C67 C68 C69 -0.3(15) . . . . ?
C67 C68 C69 C74 174.8(8) . . . . ?
C67 C68 C69 C70 -0.8(16) . . . . ?
C74 C69 C70 C71 -173.8(8) . . . . ?
C68 C69 C70 C71 1.5(15) . . . . ?
C67 C66 C71 C70 -0.2(15) . . . . ?
Cl C66 C71 C70 179.0(7) . . . . ?
C69 C70 C71 C66 -1.0(14) . . . . ?
C68 C69 C74 O43 -171.9(8) . . . . ?
C70 C69 C74 O43 3.8(13) . . . . ?
C3 C4 N1 O3 -35.9(7) . . . . ?
C5 C4 N1 O3 141.7(6) . . . . ?
C3 C4 N1 O4 141.8(6) . . . . ?
C5 C4 N1 O4 -40.6(8) . . . . ?
C7 C6 N2 O6 -142.4(6) . . . . ?
C5 C6 N2 O6 40.3(8) . . . . ?
C7 C6 N2 O5 36.6(8) . . . . ?
C5 C6 N2 O5 -140.7(6) . . . . ?
C10 C9 N3 O10 19.7(8) . . . . ?
C8 C9 N3 O10 -160.7(6) . . . . ?
C10 C9 N3 O9 -154.4(6) . . . . ?
C8 C9 N3 O9 25.2(8) . . . . ?
C12 C13 N4 O7 25.8(8) . . . . ?
C8 C13 N4 O7 -154.3(6) . . . . ?
C12 C13 N4 O8 -152.0(6) . . . . ?
C8 C13 N4 O8 27.9(8) . . . . ?
C17 C18 N5 O17 155.9(5) . . . . ?
C19 C18 N5 O17 -27.4(8) . . . . ?
C17 C18 N5 O16 -25.3(7) . . . . ?
C19 C18 N5 O16 151.4(5) . . . . ?
C21 C20 N6 O14 -5.7(13) . . . . ?
C19 C20 N6 O14 173.8(10) . . . . ?
C21 C20 N6 O15 166.4(7) . . . . ?
C19 C20 N6 O15 -14.1(11) . . . . ?
C26 C25 N7 O21 -149.0(5) . . . . ?
C24 C25 N7 O21 26.6(7) . . . . ?
C26 C25 N7 O20 29.0(8) . . . . ?
C24 C25 N7 O20 -155.4(6) . . . . ?
C28 C27 N8 O23 0.1(8) . . . . ?
C26 C27 N8 O23 175.4(6) . . . . ?
C28 C27 N8 O22 -176.0(5) . . . . ?
C26 C27 N8 O22 -0.6(8) . . . . ?
C31 C30 N9 O24 29.7(7) . . . . ?
C29 C30 N9 O24 -151.2(5) . . . . ?
C31 C30 N9 O25 -150.5(5) . . . . ?
C29 C30 N9 O25 28.6(7) . . . . ?
C33 C34 N10 O26 -18.1(8) . . . . ?
C29 C34 N10 O26 161.7(6) . . . . ?
C33 C34 N10 O27 162.2(5) . . . . ?
C29 C34 N10 O27 -18.0(8) . . . . ?
C40 C41 N11 O34 -34.5(7) . . . . ?
C42 C41 N11 O34 146.4(5) . . . . ?
C40 C41 N11 O33 147.0(6) . . . . ?
C42 C41 N11 O33 -32.2(7) . . . . ?
C38 C39 N12 O32 -161.1(7) . . . . ?
C40 C39 N12 O32 18.4(10) . . . . ?
C38 C39 N12 O31 22.7(9) . . . . ?
C40 C39 N12 O31 -157.8(6) . . . . ?
O35 C43 N13 C44 179.3(6) . . . . ?
O35 C43 N13 C45 -2.8(10) . . . . ?
O36 C46 N14 C73 -4.6(18) . . . . ?
O36 C46 N14 C47 179.4(7) . . . . ?
O37 C48 N15 C49 -178.8(8) . . . . ?
O37 C48 N15 C50 -0.9(12) . . . . ?
O38 C51 N16 C53 -179.4(5) . . . . ?
O38 C51 N16 C52 -2.3(9) . . . . ?
O39 C54 N17 C56 -4.9(11) . . . . ?
O39 C54 N17 C55 177.2(7) . . . . ?
O40 C57 N18 C58 -179.4(9) . . . . ?
O40 C57 N18 C59 -2.1(11) . . . . ?
O41 C60 N19 C62 -7.3(15) . . . . ?
O41 C60 N19 C61 -172.0(9) . . . . ?
O42 C63 N20 C65 -179.6(10) . . . . ?
O42 C63 N20 C64 1.4(15) . . . . ?
O2 C1 O1 Gd2 -2.3(5) . . . . ?
C2 C1 O1 Gd2 178.8(4) . . . . ?
O11 Gd2 O1 C1 -15.9(3) 4_566 . . . ?
O35 Gd2 O1 C1 131.0(3) . . . . ?
O36 Gd2 O1 C1 128.3(3) . . . . ?
O12 Gd2 O1 C1 58.9(3) . . . . ?
O19 Gd2 O1 C1 -75.1(3) . . . . ?
O29 Gd2 O1 C1 -119.9(3) . . . . ?
O30 Gd2 O1 C1 -148.2(3) . . . . ?
O2 Gd2 O1 C1 1.2(3) . . . . ?
C36 Gd2 O1 C1 -133.8(3) . . . . ?
Gd1 Gd2 O1 C1 -9.2(3) . . . . ?
O1 C1 O2 Gd1 135.1(6) . . . . ?
C2 C1 O2 Gd1 -46.0(9) . . . . ?
Gd2 C1 O2 Gd1 133.0(7) . . . . ?
O1 C1 O2 Gd2 2.2(5) . . . . ?
C2 C1 O2 Gd2 -178.9(4) . . . . ?
O38 Gd1 O2 C1 -14.1(8) . . . . ?
O18 Gd1 O2 C1 -65.3(7) . . . . ?
O13 Gd1 O2 C1 154.7(7) . . . . ?
O45 Gd1 O2 C1 -137.3(7) 4_566 . . . ?
O37 Gd1 O2 C1 7.0(7) . . . . ?
O46 Gd1 O2 C1 80.3(7) . . . . ?
O28 Gd1 O2 C1 116.1(7) 2_654 . . . ?
O11 Gd1 O2 C1 -133.3(7) 4_566 . . . ?
C35 Gd1 O2 C1 98.4(7) 2_654 . . . ?
C14 Gd1 O2 C1 -134.9(7) 4_566 . . . ?
Gd2 Gd1 O2 C1 -129.9(8) . . . . ?
O38 Gd1 O2 Gd2 115.74(19) . . . . ?
O18 Gd1 O2 Gd2 64.51(13) . . . . ?
O13 Gd1 O2 Gd2 -75.41(13) . . . . ?
O45 Gd1 O2 Gd2 -7.41(19) 4_566 . . . ?
O37 Gd1 O2 Gd2 136.81(16) . . . . ?
O46 Gd1 O2 Gd2 -149.84(13) . . . . ?
O28 Gd1 O2 Gd2 -114.09(15) 2_654 . . . ?
O11 Gd1 O2 Gd2 -3.43(11) 4_566 . . . ?
C35 Gd1 O2 Gd2 -131.77(14) 2_654 . . . ?
C14 Gd1 O2 Gd2 -5.06(14) 4_566 . . . ?
O11 Gd2 O2 C1 164.1(3) 4_566 . . . ?
O35 Gd2 O2 C1 -52.0(3) . . . . ?
O36 Gd2 O2 C1 -137.6(3) . . . . ?
O12 Gd2 O2 C1 -116.8(3) . . . . ?
O19 Gd2 O2 C1 83.6(3) . . . . ?
O29 Gd2 O2 C1 105.8(3) . . . . ?
O30 Gd2 O2 C1 36.5(3) . . . . ?
O1 Gd2 O2 C1 -1.2(3) . . . . ?
C36 Gd2 O2 C1 69.1(3) . . . . ?
Gd1 Gd2 O2 C1 160.1(3) . . . . ?
O11 Gd2 O2 Gd1 3.93(12) 4_566 . . . ?
O35 Gd2 O2 Gd1 147.86(14) . . . . ?
O36 Gd2 O2 Gd1 62.2(2) . . . . ?
O12 Gd2 O2 Gd1 83.07(14) . . . . ?
O19 Gd2 O2 Gd1 -76.53(14) . . . . ?
O29 Gd2 O2 Gd1 -54.4(2) . . . . ?
O30 Gd2 O2 Gd1 -123.66(13) . . . . ?
O1 Gd2 O2 Gd1 -161.3(2) . . . . ?
C36 Gd2 O2 Gd1 -91.08(19) . . . . ?
C1 Gd2 O2 Gd1 -160.1(3) . . . . ?
O45 C14 O11 Gd2 179(100) . . . 4_665 ?
C11 C14 O11 Gd2 -1.0(19) . . . 4_665 ?
Gd1 C14 O11 Gd2 -180(100) 4_665 . . 4_665 ?
O45 C14 O11 Gd1 -1.0(4) . . . 4_665 ?
C11 C14 O11 Gd1 178.8(4) . . . 4_665 ?
O13 C15 O12 Gd2 16.6(8) . . . . ?
C16 C15 O12 Gd2 -162.8(3) . . . . ?
O11 Gd2 O12 C15 28.2(4) 4_566 . . . ?
O35 Gd2 O12 C15 -167.2(5) . . . . ?
O36 Gd2 O12 C15 116.0(5) . . . . ?
O19 Gd2 O12 C15 -24.3(5) . . . . ?
O29 Gd2 O12 C15 83.4(5) . . . . ?
O30 Gd2 O12 C15 -176.4(4) . . . . ?
O1 Gd2 O12 C15 -95.2(4) . . . . ?
O2 Gd2 O12 C15 -50.8(4) . . . . ?
C36 Gd2 O12 C15 118.2(5) . . . . ?
C1 Gd2 O12 C15 -73.8(4) . . . . ?
Gd1 Gd2 O12 C15 -14.4(4) . . . . ?
O12 C15 O13 Gd1 -1.1(9) . . . . ?
C16 C15 O13 Gd1 178.3(3) . . . . ?
O2 Gd1 O13 C15 34.3(5) . . . . ?
O38 Gd1 O13 C15 -156.4(4) . . . . ?
O18 Gd1 O13 C15 -27.5(6) . . . . ?
O45 Gd1 O13 C15 -94.0(5) 4_566 . . . ?
O37 Gd1 O13 C15 79.5(5) . . . . ?
O46 Gd1 O13 C15 128.9(5) . . . . ?
O28 Gd1 O13 C15 -175.2(5) 2_654 . . . ?
O11 Gd1 O13 C15 -43.7(5) 4_566 . . . ?
C35 Gd1 O13 C15 156.1(5) 2_654 . . . ?
C14 Gd1 O13 C15 -70.0(5) 4_566 . . . ?
Gd2 Gd1 O13 C15 -6.5(5) . . . . ?
O19 C22 O18 Gd1 -25.1(8) . . . . ?
C23 C22 O18 Gd1 153.4(3) . . . . ?
O2 Gd1 O18 C22 -8.2(4) . . . . ?
O38 Gd1 O18 C22 -160.0(4) . . . . ?
O13 Gd1 O18 C22 49.6(5) . . . . ?
O45 Gd1 O18 C22 117.4(4) 4_566 . . . ?
O37 Gd1 O18 C22 -83.5(4) . . . . ?
O46 Gd1 O18 C22 -88.1(5) . . . . ?
O28 Gd1 O18 C22 170.0(4) 2_654 . . . ?
O11 Gd1 O18 C22 65.9(4) 4_566 . . . ?
C35 Gd1 O18 C22 -139.9(5) 2_654 . . . ?
C14 Gd1 O18 C22 93.0(4) 4_566 . . . ?
Gd2 Gd1 O18 C22 28.8(4) . . . . ?
O18 C22 O19 Gd2 -15.3(8) . . . . ?
C23 C22 O19 Gd2 166.2(3) . . . . ?
O11 Gd2 O19 C22 -15.9(5) 4_566 . . . ?
O35 Gd2 O19 C22 155.8(4) . . . . ?
O36 Gd2 O19 C22 -81.4(5) . . . . ?
O12 Gd2 O19 C22 36.2(5) . . . . ?
O29 Gd2 O19 C22 -100.5(5) . . . . ?
O30 Gd2 O19 C22 -156.8(5) . . . . ?
O1 Gd2 O19 C22 116.4(5) . . . . ?
O2 Gd2 O19 C22 62.7(5) . . . . ?
C36 Gd2 O19 C22 -128.8(5) . . . . ?
C1 Gd2 O19 C22 90.4(5) . . . . ?
Gd1 Gd2 O19 C22 26.0(4) . . . . ?
O46 C35 O28 Gd1 -14.0(5) 2_644 . . 2_644 ?
C32 C35 O28 Gd1 162.6(4) . . . 2_644 ?
O30 C36 O29 Gd2 -8.0(5) . . . . ?
C37 C36 O29 Gd2 169.2(4) . . . . ?
O11 Gd2 O29 C36 -156.6(3) 4_566 . . . ?
O35 Gd2 O29 C36 56.5(3) . . . . ?
O36 Gd2 O29 C36 116.1(3) . . . . ?
O12 Gd2 O29 C36 149.9(3) . . . . ?
O19 Gd2 O29 C36 -78.1(3) . . . . ?
O30 Gd2 O29 C36 4.3(3) . . . . ?
O1 Gd2 O29 C36 -31.8(3) . . . . ?
O2 Gd2 O29 C36 -100.2(3) . . . . ?
C1 Gd2 O29 C36 -63.4(4) . . . . ?
Gd1 Gd2 O29 C36 -129.2(3) . . . . ?
O29 C36 O30 Gd2 8.0(5) . . . . ?
C37 C36 O30 Gd2 -169.2(4) . . . . ?
O11 Gd2 O30 C36 20.6(3) 4_566 . . . ?
O35 Gd2 O30 C36 -137.1(3) . . . . ?
O36 Gd2 O30 C36 -64.6(3) . . . . ?
O12 Gd2 O30 C36 -128.0(3) . . . . ?
O19 Gd2 O30 C36 73.0(3) . . . . ?
O29 Gd2 O30 C36 -4.2(3) . . . . ?
O1 Gd2 O30 C36 147.6(3) . . . . ?
O2 Gd2 O30 C36 119.0(3) . . . . ?
C1 Gd2 O30 C36 134.4(3) . . . . ?
Gd1 Gd2 O30 C36 76.7(3) . . . . ?
N13 C43 O35 Gd2 -148.1(5) . . . . ?
O11 Gd2 O35 C43 142.8(6) 4_566 . . . ?
O36 Gd2 O35 C43 -165.4(7) . . . . ?
O12 Gd2 O35 C43 116.0(7) . . . . ?
O19 Gd2 O35 C43 -23.0(8) . . . . ?
O29 Gd2 O35 C43 -108.1(7) . . . . ?
O30 Gd2 O35 C43 -68.3(7) . . . . ?
O1 Gd2 O35 C43 16.1(7) . . . . ?
O2 Gd2 O35 C43 54.7(7) . . . . ?
C36 Gd2 O35 C43 -86.2(7) . . . . ?
C1 Gd2 O35 C43 34.7(7) . . . . ?
Gd1 Gd2 O35 C43 79.3(7) . . . . ?
N14 C46 O36 Gd2 152.1(6) . . . . ?
O11 Gd2 O36 C46 56.0(5) 4_566 . . . ?
O35 Gd2 O36 C46 -97.3(6) . . . . ?
O12 Gd2 O36 C46 -19.6(5) . . . . ?
O19 Gd2 O36 C46 118.5(5) . . . . ?
O29 Gd2 O36 C46 137.6(6) . . . . ?
O30 Gd2 O36 C46 -174.6(5) . . . . ?
O1 Gd2 O36 C46 -94.6(6) . . . . ?
O2 Gd2 O36 C46 0.5(7) . . . . ?
C36 Gd2 O36 C46 161.2(6) . . . . ?
C1 Gd2 O36 C46 -43.2(7) . . . . ?
Gd1 Gd2 O36 C46 35.0(6) . . . . ?
N15 C48 O37 Gd1 147.7(6) . . . . ?
O2 Gd1 O37 C48 175.5(7) . . . . ?
O38 Gd1 O37 C48 -17.3(7) . . . . ?
O18 Gd1 O37 C48 -96.4(7) . . . . ?
O13 Gd1 O37 C48 130.8(7) . . . . ?
O45 Gd1 O37 C48 -60.2(7) 4_566 . . . ?
O46 Gd1 O37 C48 80.9(7) . . . . ?
O28 Gd1 O37 C48 45.8(7) 2_654 . . . ?
O11 Gd1 O37 C48 -133.2(7) 4_566 . . . ?
C35 Gd1 O37 C48 66.4(7) 2_654 . . . ?
C14 Gd1 O37 C48 -101.8(7) 4_566 . . . ?
Gd2 Gd1 O37 C48 -158.6(7) . . . . ?
N16 C51 O38 Gd1 143.6(4) . . . . ?
O2 Gd1 O38 C51 -147.2(4) . . . . ?
O18 Gd1 O38 C51 -93.8(5) . . . . ?
O13 Gd1 O38 C51 50.4(6) . . . . ?
O45 Gd1 O38 C51 -12.7(5) 4_566 . . . ?
O37 Gd1 O38 C51 -168.4(5) . . . . ?
O46 Gd1 O38 C51 119.3(5) . . . . ?
O28 Gd1 O38 C51 68.7(5) 2_654 . . . ?
O11 Gd1 O38 C51 -43.4(5) 4_566 . . . ?
C35 Gd1 O38 C51 93.2(5) 2_654 . . . ?
C14 Gd1 O38 C51 -27.0(5) 4_566 . . . ?
Gd2 Gd1 O38 C51 -80.2(5) . . . . ?
O11 C14 O45 Gd1 1.2(5) . . . 4_665 ?
C11 C14 O45 Gd1 -178.7(3) . . . 4_665 ?
O2 Gd1 O46 C35 140.0(3) . . . 2_654 ?
O38 Gd1 O46 C35 -75.7(3) . . . 2_654 ?
O18 Gd1 O46 C35 -142.2(3) . . . 2_654 ?
O13 Gd1 O46 C35 68.2(3) . . . 2_654 ?
O45 Gd1 O46 C35 3.3(4) 4_566 . . 2_654 ?
O37 Gd1 O46 C35 -146.7(3) . . . 2_654 ?
O28 Gd1 O46 C35 -7.4(3) 2_654 . . 2_654 ?
O11 Gd1 O46 C35 79.5(3) 4_566 . . 2_654 ?
C14 Gd1 O46 C35 36.1(4) 4_566 . . 2_654 ?
Gd2 Gd1 O46 C35 118.2(3) . . . 2_654 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.142
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.136
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1032265'
_audit_update_record             
;
2014-11-01 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 F Gd N8 O27'
_chemical_formula_sum            'C34 H25 F Gd N8 O27'
_chemical_formula_weight         1153.87

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.179(5)
_cell_length_b                   14.747(5)
_cell_length_c                   26.053(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 94.964(5)
_cell_angle_gamma                90.000
_cell_volume                     9638(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4592
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33262
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8924
_reflns_number_gt                6214
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0963P)²+64.2392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8924
_refine_ls_number_parameters     607
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.850250(14) 0.24571(2) 0.007078(11) 0.04257(15) Uani 1 1 d . . .
C1 C 0.8418(3) 0.0413(5) 0.0699(2) 0.0513(19) Uani 1 1 d . . .
C2 C 0.8241(3) 0.0075(5) 0.1205(2) 0.0400(15) Uani 1 1 d . . .
C3 C 0.7948(3) 0.0610(5) 0.1503(2) 0.0457(17) Uani 1 1 d . . .
H3 H 0.7841 0.1183 0.1387 0.055 Uiso 1 1 calc R . .
C4 C 0.7811(3) 0.0306(5) 0.1976(2) 0.0431(16) Uani 1 1 d . . .
C5 C 0.7952(3) -0.0556(5) 0.2173(2) 0.0383(15) Uani 1 1 d . . .
C6 C 0.8244(3) -0.1078(5) 0.1850(2) 0.0404(15) Uani 1 1 d . . .
C7 C 0.8388(3) -0.0791(5) 0.1381(2) 0.0420(16) Uani 1 1 d . . .
H7 H 0.8582 -0.1170 0.1182 0.050 Uiso 1 1 calc R . .
C8 C 0.7816(3) -0.0850(4) 0.2697(2) 0.0361(14) Uani 1 1 d . . .
C9 C 0.8179(3) -0.0764(4) 0.3129(2) 0.0370(15) Uani 1 1 d . . .
C10 C 0.8080(3) -0.1071(4) 0.3616(2) 0.0377(15) Uani 1 1 d . . .
H10 H 0.8339 -0.1020 0.3891 0.045 Uiso 1 1 calc R . .
C11 C 0.7588(3) -0.1452(4) 0.3685(2) 0.0363(15) Uani 1 1 d . . .
C12 C 0.7216(3) -0.1534(4) 0.3273(2) 0.0393(15) Uani 1 1 d . . .
H12 H 0.6882 -0.1775 0.3319 0.047 Uiso 1 1 calc R . .
C13 C 0.7335(3) -0.1257(5) 0.2787(2) 0.0393(15) Uani 1 1 d . . .
C14 C 0.8669(3) 0.3256(5) -0.1143(2) 0.0421(16) Uani 1 1 d . . .
C15 C 0.9066(3) 0.3188(4) -0.1545(2) 0.0367(15) Uani 1 1 d . . .
C16 C 0.9475(3) 0.2566(4) -0.1493(3) 0.0400(15) Uani 1 1 d . . .
H16 H 0.9514 0.2190 -0.1206 0.048 Uiso 1 1 calc R . .
C17 C 0.9826(3) 0.2502(4) -0.1869(3) 0.0416(16) Uani 1 1 d . . .
C18 C 0.9797(3) 0.3040(4) -0.2304(2) 0.0405(16) Uani 1 1 d . . .
C19 C 0.9377(3) 0.3662(5) -0.2345(3) 0.0511(19) Uani 1 1 d . . .
C20 C 0.9011(3) 0.3729(5) -0.1970(3) 0.0480(18) Uani 1 1 d . . .
H20 H 0.8731 0.4142 -0.2012 0.058 Uiso 1 1 calc R . .
C21 C 0.9448(5) 0.1659(9) 0.0982(5) 0.094(3) Uani 1 1 d . . .
H21 H 0.9673 0.1355 0.0775 0.113 Uiso 1 1 calc R . .
C22 C 0.9840(6) 0.0768(10) 0.1696(5) 0.137(6) Uani 1 1 d . . .
H22A H 0.9810 0.0739 0.2060 0.206 Uiso 1 1 calc R . .
H22B H 1.0200 0.0915 0.1633 0.206 Uiso 1 1 calc R . .
H22C H 0.9746 0.0191 0.1543 0.206 Uiso 1 1 calc R . .
C23 C 0.9187(5) 0.1909(11) 0.1830(5) 0.124(5) Uani 1 1 d . . .
H23A H 0.9275 0.1681 0.2172 0.186 Uiso 1 1 calc R . .
H23B H 0.8815 0.1816 0.1734 0.186 Uiso 1 1 calc R . .
H23C H 0.9266 0.2545 0.1821 0.186 Uiso 1 1 calc R . .
C24 C 0.8634(10) -0.1344(16) -0.1080(8) 0.35(3) Uani 1 1 d D . .
C25 C 0.8467(8) -0.0942(16) -0.0638(9) 0.40(4) Uani 1 1 d D . .
H25 H 0.8725 -0.0852 -0.0365 0.477 Uiso 1 1 calc R . .
C26 C 0.8296 -0.1769 -0.1465 0.89(10) Uiso 1 1 d D . .
H26 H 0.8388 -0.2191 -0.1708 1.065 Uiso 1 1 calc R . .
C27 C 0.7456(3) 0.1772(4) -0.0784(2) 0.0400(16) Uani 1 1 d . . .
C28 C 0.7938 -0.0656 -0.0566 0.213(14) Uani 1 1 d D . .
H28 H 0.7829 -0.0342 -0.0284 0.256 Uiso 1 1 calc R . .
C29 C 0.7784(7) -0.1411(8) -0.1401(4) 0.277(19) Uani 1 1 d D . .
H29 H 0.7531 -0.1519 -0.1676 0.332 Uiso 1 1 calc R . .
C30 C 0.7603 -0.0946 -0.1013 0.79(10) Uani 1 1 d D . .
C31 C 0.7094(9) -0.0689(14) -0.0976(9) 0.32(2) Uani 1 1 d D . .
H31 H 0.6837 -0.0869 -0.1234 0.385 Uiso 1 1 calc R . .
C32 C 1.030(3) 0.162(3) -0.016(3) 0.67(7) Uiso 1 1 d D . .
H32 H 1.0478 0.1535 0.0161 0.808 Uiso 1 1 calc R . .
C33 C 1.0111(7) 0.3116(12) -0.0161(9) 0.211(11) Uani 1 1 d D . .
H33A H 1.0230 0.3733 -0.0176 0.317 Uiso 1 1 calc R . .
H33B H 1.0016 0.2985 0.0180 0.317 Uiso 1 1 calc R . .
H33C H 0.9805 0.3031 -0.0403 0.317 Uiso 1 1 calc R . .
C34 C 1.0946(12) 0.304(2) -0.0514(10) 0.34(2) Uani 1 1 d D . .
H34A H 1.1238 0.2632 -0.0556 0.504 Uiso 1 1 calc R . .
H34B H 1.1066 0.3529 -0.0293 0.504 Uiso 1 1 calc R . .
H34C H 1.0812 0.3269 -0.0845 0.504 Uiso 1 1 calc R . .
N1 N 0.7514(3) 0.0913(5) 0.2281(2) 0.062(2) Uani 1 1 d . . .
N2 N 0.8398(3) -0.2011(4) 0.1999(2) 0.0540(16) Uani 1 1 d . . .
N3 N 0.8696(2) -0.0341(4) 0.3087(2) 0.0471(15) Uani 1 1 d . . .
N4 N 0.6931(3) -0.1450(5) 0.2362(2) 0.0595(18) Uani 1 1 d . . .
N5 N 0.9282(3) 0.4251(5) -0.2791(3) 0.071(2) Uani 1 1 d . . .
N6 N 1.0256(2) 0.1830(4) -0.1781(2) 0.0503(15) Uani 1 1 d . . .
N7 N 0.9494(3) 0.1438(6) 0.1477(3) 0.082(2) Uani 1 1 d . . .
N8 N 1.0516 0.2539 -0.0282 0.41(3) Uani 1 1 d D . .
O1 O 0.8215(2) 0.1140(4) 0.05331(17) 0.0533(13) Uani 1 1 d . . .
O2 O 0.8766(2) -0.0037(4) 0.05031(19) 0.0658(16) Uani 1 1 d . . .
O1W O 0.8957(3) 0.3861(6) 0.0261(3) 0.113(3) Uani 1 1 d . . .
O3 O 0.7650(3) 0.1704(5) 0.2296(2) 0.0772(19) Uani 1 1 d . . .
O2W O 0.7942(2) 0.3709(3) -0.02905(18) 0.0507(13) Uani 1 1 d . . .
O4 O 0.8424(3) -0.2213(5) 0.2453(2) 0.082(2) Uani 1 1 d . . .
O3W O 0.8986(2) 0.1159(4) -0.02295(18) 0.0586(15) Uani 1 1 d . . .
O5 O 0.8509(3) -0.2528(3) 0.1661(2) 0.0717(18) Uani 1 1 d . . .
O6 O 0.7064(3) -0.1416(7) 0.1922(2) 0.111(3) Uani 1 1 d . . .
O7 O 0.6491(2) -0.1691(4) 0.24633(19) 0.0618(15) Uani 1 1 d . . .
O8 O 0.8727(2) 0.0279(4) 0.2775(2) 0.0682(17) Uani 1 1 d . . .
O9 O 0.9076(2) -0.0617(4) 0.3364(2) 0.0555(13) Uani 1 1 d . . .
O10 O 0.8794(2) 0.2815(4) -0.07329(19) 0.0537(13) Uani 1 1 d . . .
O11 O 0.8267(2) 0.3715(3) -0.12401(18) 0.0525(13) Uani 1 1 d . . .
O12 O 1.0361(2) 0.1562(5) -0.1343(2) 0.082(2) Uani 1 1 d . . .
O13 O 1.0491(2) 0.1577(4) -0.21435(19) 0.0561(14) Uani 1 1 d . . .
O14 O 0.9031(4) 0.4919(6) -0.2751(3) 0.149(5) Uani 1 1 d . . .
O15 O 0.9431(3) 0.3989(5) -0.3198(2) 0.092(2) Uani 1 1 d . . .
O16 O 0.9151(3) 0.2204(6) 0.0768(3) 0.095(2) Uani 1 1 d . . .
O17 O 0.8007(2) 0.2962(4) 0.07512(17) 0.0556(14) Uani 1 1 d . . .
O20 O 0.78249(19) 0.1764(3) -0.04327(16) 0.0419(11) Uani 1 1 d . . .
O22 O 0.7144(3) 0.0608(5) 0.2504(2) 0.087(2) Uani 1 1 d . . .
O23 O 0.6955 -0.0238 -0.0626 0.39(2) Uani 1 1 d D . .
O24 O 1.0042(4) 0.0877(16) -0.0211(6) 0.356(17) Uani 1 1 d D . .
OW4 O 1.071(3) 0.412(3) 0.119(2) 1.02(8) Uani 1 1 d . . .
OW5 O 0.992(3) 0.434(3) 0.106(2) 1.12(9) Uani 1 1 d . . .
OW6 O 1.253(4) 0.207(4) -0.0300(12) 1.05(10) Uani 1 1 d . . .
F1 F 0.9174 -0.1753 -0.1121 0.325(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O20 2.300(5) . ?
Gd1 O10 2.338(4) . ?
Gd1 O16 2.365(7) . ?
Gd1 O17 2.374(4) . ?
Gd1 O1W 2.397(8) . ?
Gd1 O1 2.429(5) . ?
Gd1 O3W 2.434(5) . ?
Gd1 O2W 2.460(5) . ?
C1 O2 1.244(9) . ?
C1 O1 1.248(9) . ?
C1 C2 1.515(8) . ?
C2 C3 1.367(9) . ?
C2 C7 1.395(10) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(9) . ?
C4 N1 1.447(9) . ?
C5 C6 1.395(9) . ?
C5 C8 1.501(8) . ?
C6 C7 1.371(8) . ?
C6 N2 1.473(9) . ?
C7 H7 0.9300 . ?
C8 C13 1.388(9) . ?
C8 C9 1.394(9) . ?
C9 C10 1.389(8) . ?
C9 N3 1.458(8) . ?
C10 C11 1.386(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(9) . ?
C11 C27 1.527(8) 6_556 ?
C12 C13 1.388(8) . ?
C12 H12 0.9300 . ?
C13 N4 1.465(9) . ?
C14 O11 1.225(8) . ?
C14 O10 1.267(8) . ?
C14 C15 1.513(8) . ?
C15 C20 1.363(9) . ?
C15 C16 1.377(9) . ?
C16 C17 1.379(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(9) . ?
C17 N6 1.471(9) . ?
C18 C19 1.397(10) . ?
C18 C18 1.507(11) 2_754 ?
C19 C20 1.402(9) . ?
C19 N5 1.454(9) . ?
C20 H20 0.9300 . ?
C21 O16 1.200(13) . ?
C21 N7 1.326(14) . ?
C21 H21 0.9300 . ?
C22 N7 1.404(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N7 1.432(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.391(18) . ?
C24 C26 1.407(19) . ?
C24 F1 1.50(3) . ?
C25 C28 1.427(19) . ?
C25 H25 0.9300 . ?
C26 C29 1.415(17) . ?
C26 H26 0.9300 . ?
C27 O17 1.240(8) 7_655 ?
C27 O20 1.245(8) . ?
C27 C11 1.527(8) 6 ?
C28 C30 1.4418(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.335(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(19) . ?
C31 O23 1.205(18) . ?
C31 H31 0.9300 . ?
C32 O24 1.282(19) . ?
C32 N8 1.494(14) . ?
C32 H32 0.9300 . ?
C33 N8 1.386(16) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N8 1.479(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 O3 1.216(9) . ?
N1 O22 1.225(9) . ?
N2 O4 1.216(8) . ?
N2 O5 1.216(8) . ?
N3 O9 1.217(7) . ?
N3 O8 1.231(7) . ?
N4 O7 1.215(7) . ?
N4 O6 1.222(8) . ?
N5 O14 1.180(9) . ?
N5 O15 1.218(8) . ?
N6 O12 1.213(8) . ?
N6 O13 1.216(7) . ?
O17 C27 1.240(8) 7_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Gd1 O10 82.21(18) . . ?
O20 Gd1 O16 142.8(2) . . ?
O10 Gd1 O16 118.3(2) . . ?
O20 Gd1 O17 98.83(17) . . ?
O10 Gd1 O17 145.47(19) . . ?
O16 Gd1 O17 81.3(2) . . ?
O20 Gd1 O1W 145.0(2) . . ?
O10 Gd1 O1W 79.0(2) . . ?
O16 Gd1 O1W 72.1(3) . . ?
O17 Gd1 O1W 81.2(3) . . ?
O20 Gd1 O1 71.88(17) . . ?
O10 Gd1 O1 139.00(18) . . ?
O16 Gd1 O1 73.1(2) . . ?
O17 Gd1 O1 71.46(18) . . ?
O1W Gd1 O1 138.3(2) . . ?
O20 Gd1 O3W 80.45(18) . . ?
O10 Gd1 O3W 71.65(17) . . ?
O16 Gd1 O3W 77.9(2) . . ?
O17 Gd1 O3W 142.80(17) . . ?
O1W Gd1 O3W 120.2(3) . . ?
O1 Gd1 O3W 73.10(17) . . ?
O20 Gd1 O2W 75.09(16) . . ?
O10 Gd1 O2W 72.67(16) . . ?
O16 Gd1 O2W 138.4(2) . . ?
O17 Gd1 O2W 74.30(16) . . ?
O1W Gd1 O2W 71.3(3) . . ?
O1 Gd1 O2W 127.15(17) . . ?
O3W Gd1 O2W 138.88(15) . . ?
O2 C1 O1 126.9(6) . . ?
O2 C1 C2 116.9(6) . . ?
O1 C1 C2 116.2(6) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 119.9(6) . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 122.9(6) . . ?
C3 C4 N1 118.0(6) . . ?
C5 C4 N1 119.1(5) . . ?
C6 C5 C4 114.2(5) . . ?
C6 C5 C8 124.2(6) . . ?
C4 C5 C8 121.5(6) . . ?
C7 C6 C5 124.0(6) . . ?
C7 C6 N2 116.1(6) . . ?
C5 C6 N2 119.8(6) . . ?
C6 C7 C2 119.5(6) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C13 C8 C9 115.0(5) . . ?
C13 C8 C5 123.4(6) . . ?
C9 C8 C5 121.5(6) . . ?
C10 C9 C8 123.5(6) . . ?
C10 C9 N3 116.1(5) . . ?
C8 C9 N3 120.4(5) . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 C27 119.8(6) . 6_556 ?
C10 C11 C27 120.7(6) . 6_556 ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 122.8(6) . . ?
C8 C13 N4 121.0(5) . . ?
C12 C13 N4 116.2(6) . . ?
O11 C14 O10 126.7(6) . . ?
O11 C14 C15 118.5(6) . . ?
O10 C14 C15 114.8(6) . . ?
C20 C15 C16 119.6(6) . . ?
C20 C15 C14 119.8(6) . . ?
C16 C15 C14 120.6(6) . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 123.5(6) . . ?
C16 C17 N6 116.3(6) . . ?
C18 C17 N6 120.2(6) . . ?
C17 C18 C19 115.2(6) . . ?
C17 C18 C18 124.5(6) . 2_754 ?
C19 C18 C18 120.1(5) . 2_754 ?
C18 C19 C20 122.2(6) . . ?
C18 C19 N5 121.6(6) . . ?
C20 C19 N5 116.1(7) . . ?
C15 C20 C19 119.8(7) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O16 C21 N7 128.0(11) . . ?
O16 C21 H21 116.0 . . ?
N7 C21 H21 116.0 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 125(2) . . ?
C25 C24 F1 124.8(18) . . ?
C26 C24 F1 105.4(15) . . ?
C24 C25 C28 126(2) . . ?
C24 C25 H25 117.0 . . ?
C28 C25 H25 117.0 . . ?
C24 C26 C29 104.5(12) . . ?
C24 C26 H26 127.8 . . ?
C29 C26 H26 127.8 . . ?
O17 C27 O20 126.8(6) 7_655 . ?
O17 C27 C11 116.0(6) 7_655 6 ?
O20 C27 C11 117.1(6) . 6 ?
C25 C28 C30 107.1(11) . . ?
C25 C28 H28 126.5 . . ?
C30 C28 H28 126.5 . . ?
C30 C29 C26 131.0(11) . . ?
C30 C29 H29 114.5 . . ?
C26 C29 H29 114.5 . . ?
C29 C30 C31 126.0(12) . . ?
C29 C30 C28 123.4(7) . . ?
C31 C30 C28 110.6(10) . . ?
O23 C31 C30 123(2) . . ?
O23 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
O24 C32 N8 161(6) . . ?
O24 C32 H32 99.4 . . ?
N8 C32 H32 99.4 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 N1 O22 124.1(7) . . ?
O3 N1 C4 117.0(7) . . ?
O22 N1 C4 118.9(8) . . ?
O4 N2 O5 123.7(7) . . ?
O4 N2 C6 118.4(7) . . ?
O5 N2 C6 117.8(6) . . ?
O9 N3 O8 123.3(6) . . ?
O9 N3 C9 118.3(5) . . ?
O8 N3 C9 118.4(6) . . ?
O7 N4 O6 123.0(6) . . ?
O7 N4 C13 118.7(5) . . ?
O6 N4 C13 118.1(6) . . ?
O14 N5 O15 123.2(7) . . ?
O14 N5 C19 118.8(6) . . ?
O15 N5 C19 117.7(6) . . ?
O12 N6 O13 123.4(6) . . ?
O12 N6 C17 117.6(6) . . ?
O13 N6 C17 119.0(6) . . ?
C21 N7 C22 124.6(11) . . ?
C21 N7 C23 119.9(10) . . ?
C22 N7 C23 115.5(11) . . ?
C33 N8 C34 111.6(17) . . ?
C33 N8 C32 103(3) . . ?
C34 N8 C32 145(4) . . ?
C1 O1 Gd1 136.6(5) . . ?
C14 O10 Gd1 142.8(4) . . ?
C21 O16 Gd1 145.4(8) . . ?
C27 O17 Gd1 135.1(4) 7_655 . ?
C27 O20 Gd1 152.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 166.2(7) . . . . ?
O1 C1 C2 C3 -10.8(11) . . . . ?
O2 C1 C2 C7 -12.2(11) . . . . ?
O1 C1 C2 C7 170.8(7) . . . . ?
C7 C2 C3 C4 1.5(11) . . . . ?
C1 C2 C3 C4 -177.0(7) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
C2 C3 C4 N1 178.2(7) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
N1 C4 C5 C6 -179.1(6) . . . . ?
C3 C4 C5 C8 177.4(6) . . . . ?
N1 C4 C5 C8 -1.7(10) . . . . ?
C4 C5 C6 C7 0.3(10) . . . . ?
C8 C5 C6 C7 -177.0(6) . . . . ?
C4 C5 C6 N2 -177.4(6) . . . . ?
C8 C5 C6 N2 5.3(10) . . . . ?
C5 C6 C7 C2 0.2(11) . . . . ?
N2 C6 C7 C2 178.0(6) . . . . ?
C3 C2 C7 C6 -1.1(10) . . . . ?
C1 C2 C7 C6 177.4(7) . . . . ?
C6 C5 C8 C13 -95.4(9) . . . . ?
C4 C5 C8 C13 87.4(9) . . . . ?
C6 C5 C8 C9 81.8(9) . . . . ?
C4 C5 C8 C9 -95.3(8) . . . . ?
C13 C8 C9 C10 1.0(10) . . . . ?
C5 C8 C9 C10 -176.5(6) . . . . ?
C13 C8 C9 N3 -179.5(6) . . . . ?
C5 C8 C9 N3 3.0(10) . . . . ?
C8 C9 C10 C11 -2.6(10) . . . . ?
N3 C9 C10 C11 177.9(6) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C9 C10 C11 C27 -178.2(6) . . . 6_556 ?
C10 C11 C12 C13 1.6(10) . . . . ?
C27 C11 C12 C13 -179.0(6) 6_556 . . . ?
C9 C8 C13 C12 2.0(10) . . . . ?
C5 C8 C13 C12 179.4(7) . . . . ?
C9 C8 C13 N4 -175.7(7) . . . . ?
C5 C8 C13 N4 1.8(11) . . . . ?
C11 C12 C13 C8 -3.3(11) . . . . ?
C11 C12 C13 N4 174.4(6) . . . . ?
O11 C14 C15 C20 9.2(10) . . . . ?
O10 C14 C15 C20 -171.0(7) . . . . ?
O11 C14 C15 C16 -169.0(7) . . . . ?
O10 C14 C15 C16 10.7(10) . . . . ?
C20 C15 C16 C17 0.5(10) . . . . ?
C14 C15 C16 C17 178.7(6) . . . . ?
C15 C16 C17 C18 0.6(11) . . . . ?
C15 C16 C17 N6 179.2(6) . . . . ?
C16 C17 C18 C19 -0.7(11) . . . . ?
N6 C17 C18 C19 -179.3(6) . . . . ?
C16 C17 C18 C18 174.5(7) . . . 2_754 ?
N6 C17 C18 C18 -4.0(11) . . . 2_754 ?
C17 C18 C19 C20 -0.2(11) . . . . ?
C18 C18 C19 C20 -175.6(7) 2_754 . . . ?
C17 C18 C19 N5 -177.6(7) . . . . ?
C18 C18 C19 N5 7.0(12) 2_754 . . . ?
C16 C15 C20 C19 -1.4(11) . . . . ?
C14 C15 C20 C19 -179.6(7) . . . . ?
C18 C19 C20 C15 1.2(12) . . . . ?
N5 C19 C20 C15 178.7(7) . . . . ?
C26 C24 C25 C28 -19(4) . . . . ?
F1 C24 C25 C28 -171.2(15) . . . . ?
C25 C24 C26 C29 21(2) . . . . ?
F1 C24 C26 C29 176.8(10) . . . . ?
C24 C25 C28 C30 6(2) . . . . ?
C24 C26 C29 C30 -14.2(14) . . . . ?
C26 C29 C30 C31 -175.1(14) . . . . ?
C26 C29 C30 C28 4.3(13) . . . . ?
C25 C28 C30 C29 1.3(11) . . . . ?
C25 C28 C30 C31 -179.3(14) . . . . ?
C29 C30 C31 O23 -177.0(14) . . . . ?
C28 C30 C31 O23 4(2) . . . . ?
C3 C4 N1 O3 -41.8(10) . . . . ?
C5 C4 N1 O3 137.4(7) . . . . ?
C3 C4 N1 O22 138.0(7) . . . . ?
C5 C4 N1 O22 -42.8(10) . . . . ?
C7 C6 N2 O4 159.0(7) . . . . ?
C5 C6 N2 O4 -23.2(10) . . . . ?
C7 C6 N2 O5 -18.8(10) . . . . ?
C5 C6 N2 O5 159.1(7) . . . . ?
C10 C9 N3 O9 32.9(9) . . . . ?
C8 C9 N3 O9 -146.7(7) . . . . ?
C10 C9 N3 O8 -147.0(7) . . . . ?
C8 C9 N3 O8 33.4(10) . . . . ?
C8 C13 N4 O7 -170.1(7) . . . . ?
C12 C13 N4 O7 12.1(11) . . . . ?
C8 C13 N4 O6 14.4(12) . . . . ?
C12 C13 N4 O6 -163.3(8) . . . . ?
C18 C19 N5 O14 -159.0(10) . . . . ?
C20 C19 N5 O14 23.5(14) . . . . ?
C18 C19 N5 O15 26.7(13) . . . . ?
C20 C19 N5 O15 -150.8(8) . . . . ?
C16 C17 N6 O12 -19.2(10) . . . . ?
C18 C17 N6 O12 159.4(7) . . . . ?
C16 C17 N6 O13 161.5(7) . . . . ?
C18 C17 N6 O13 -19.9(10) . . . . ?
O16 C21 N7 C22 177.7(13) . . . . ?
O16 C21 N7 C23 -4(2) . . . . ?
O24 C32 N8 C33 82(23) . . . . ?
O24 C32 N8 C34 -90(24) . . . . ?
O2 C1 O1 Gd1 -32.7(13) . . . . ?
C2 C1 O1 Gd1 143.9(5) . . . . ?
O20 Gd1 O1 C1 117.7(7) . . . . ?
O10 Gd1 O1 C1 64.2(8) . . . . ?
O16 Gd1 O1 C1 -49.7(7) . . . . ?
O17 Gd1 O1 C1 -136.0(7) . . . . ?
O1W Gd1 O1 C1 -84.1(8) . . . . ?
O3W Gd1 O1 C1 32.5(7) . . . . ?
O2W Gd1 O1 C1 171.7(6) . . . . ?
O11 C14 O10 Gd1 0.2(14) . . . . ?
C15 C14 O10 Gd1 -179.5(5) . . . . ?
O20 Gd1 O10 C14 63.9(8) . . . . ?
O16 Gd1 O10 C14 -149.0(8) . . . . ?
O17 Gd1 O10 C14 -30.3(10) . . . . ?
O1W Gd1 O10 C14 -86.4(9) . . . . ?
O1 Gd1 O10 C14 114.5(8) . . . . ?
O3W Gd1 O10 C14 146.4(9) . . . . ?
O2W Gd1 O10 C14 -12.8(8) . . . . ?
N7 C21 O16 Gd1 -128.1(13) . . . . ?
O20 Gd1 O16 C21 33.1(16) . . . . ?
O10 Gd1 O16 C21 -83.9(15) . . . . ?
O17 Gd1 O16 C21 126.3(15) . . . . ?
O1W Gd1 O16 C21 -150.1(15) . . . . ?
O1 Gd1 O16 C21 53.2(15) . . . . ?
O3W Gd1 O16 C21 -22.6(15) . . . . ?
O2W Gd1 O16 C21 -179.4(13) . . . . ?
O20 Gd1 O17 C27 -33.0(7) . . . 7_655 ?
O10 Gd1 O17 C27 56.0(9) . . . 7_655 ?
O16 Gd1 O17 C27 -175.4(7) . . . 7_655 ?
O1W Gd1 O17 C27 111.5(7) . . . 7_655 ?
O1 Gd1 O17 C27 -100.5(7) . . . 7_655 ?
O3W Gd1 O17 C27 -118.9(7) . . . 7_655 ?
O2W Gd1 O17 C27 38.7(7) . . . 7_655 ?
O17 C27 O20 Gd1 -81.9(11) 7_655 . . . ?
C11 C27 O20 Gd1 96.0(9) 6 . . . ?
O10 Gd1 O20 C27 -54.8(8) . . . . ?
O16 Gd1 O20 C27 177.6(8) . . . . ?
O17 Gd1 O20 C27 90.3(8) . . . . ?
O1W Gd1 O20 C27 3.0(10) . . . . ?
O1 Gd1 O20 C27 157.4(9) . . . . ?
O3W Gd1 O20 C27 -127.4(8) . . . . ?
O2W Gd1 O20 C27 19.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.672
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.138
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 1032266'
_audit_update_record             
;
2014-11-01 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H34 Gd N9 O26'
_chemical_formula_sum            'C38 H34 Gd N9 O26'
_chemical_formula_weight         1189.99

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.466(5)
_cell_length_b                   14.961(5)
_cell_length_c                   26.140(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.842(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     9924(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4776
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7433
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25478
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8722
_reflns_number_gt                5767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1573P)²+1.9482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8722
_refine_ls_number_parameters     612
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2520
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.348238(18) 0.26371(3) 0.006582(18) 0.0370(2) Uani 1 1 d . . .
C1 C 0.2432(4) 0.3197(6) -0.0799(4) 0.041(2) Uani 1 1 d . . .
C2 C 0.2555(4) 0.3515(7) -0.1317(4) 0.044(3) Uani 1 1 d . . .
C3 C 0.2201(4) 0.3387(7) -0.1748(4) 0.045(3) Uani 1 1 d . . .
H3 H 0.1878 0.3114 -0.1711 0.054 Uiso 1 1 calc R . .
C4 C 0.2322(4) 0.3659(7) -0.2227(4) 0.049(3) Uani 1 1 d . . .
C5 C 0.2780(4) 0.4124(7) -0.2315(4) 0.047(3) Uani 1 1 d . . .
C6 C 0.3121(4) 0.4249(7) -0.1875(4) 0.047(3) Uani 1 1 d . . .
C7 C 0.3039(4) 0.3943(7) -0.1384(4) 0.053(3) Uani 1 1 d . . .
H7 H 0.3294 0.4018 -0.1111 0.064 Uiso 1 1 calc R . .
C8 C 0.2918(4) 0.4413(7) -0.2844(4) 0.049(3) Uani 1 1 d . . .
C9 C 0.2738(4) 0.5245(8) -0.3054(4) 0.055(3) Uani 1 1 d . . .
C10 C 0.2873(4) 0.5558(8) -0.3512(4) 0.051(3) Uani 1 1 d . . .
H10 H 0.2754 0.6116 -0.3629 0.062 Uiso 1 1 calc R . .
C11 C 0.3182(4) 0.5061(7) -0.3802(4) 0.048(3) Uani 1 1 d . . .
C12 C 0.3371(4) 0.4233(7) -0.3614(4) 0.048(3) Uani 1 1 d . . .
H12 H 0.3589 0.3890 -0.3804 0.057 Uiso 1 1 calc R . .
C13 C 0.3232(4) 0.3932(7) -0.3145(4) 0.048(3) Uani 1 1 d . . .
C14 C 0.3347(4) 0.5384(7) -0.4321(4) 0.047(3) Uani 1 1 d . . .
C15 C 0.3691(4) 0.1825(7) -0.1126(4) 0.045(2) Uani 1 1 d . . .
C16 C 0.4078(4) 0.1913(6) -0.1541(3) 0.035(2) Uani 1 1 d . . .
C17 C 0.4042(4) 0.1361(6) -0.1957(4) 0.041(2) Uani 1 1 d . . .
H17 H 0.3780 0.0927 -0.1990 0.049 Uiso 1 1 calc R . .
C18 C 0.4393(4) 0.1442(6) -0.2332(4) 0.039(2) Uani 1 1 d . . .
C19 C 0.4801(3) 0.2065(7) -0.2304(4) 0.040(2) Uani 1 1 d . . .
C20 C 0.4825(4) 0.2627(6) -0.1869(4) 0.036(2) Uani 1 1 d . . .
C21 C 0.4470(4) 0.2555(6) -0.1493(4) 0.040(2) Uani 1 1 d . . .
H21 H 0.4497 0.2937 -0.1211 0.048 Uiso 1 1 calc R . .
C22 C 0.3649(8) 0.665(2) -0.1180(10) 0.29(3) Uani 1 1 d D . .
H22 H 0.3676 0.6894 -0.1503 0.350 Uiso 1 1 calc R . .
C23 C 0.3141 0.6342 -0.1077 0.157(10) Uani 1 1 d D . .
C24 C 0.3078(7) 0.5859(11) -0.0610(5) 0.138(8) Uani 1 1 d D . .
H24 H 0.3355 0.5802 -0.0356 0.165 Uiso 1 1 calc R . .
C25 C 0.2589 0.5479 -0.0551 0.110(7) Uani 1 1 d D . .
H25 H 0.2551 0.5130 -0.0262 0.132 Uiso 1 1 calc R . .
C26 C 0.2140 0.5596 -0.0911 0.141(9) Uani 1 1 d . . .
C27 C 0.1634 0.5189 -0.0859 0.166(11) Uani 1 1 d . . .
H27A H 0.1630 0.4933 -0.0522 0.248 Uiso 1 1 calc R . .
H27B H 0.1572 0.4729 -0.1113 0.248 Uiso 1 1 calc R . .
H27C H 0.1363 0.5634 -0.0907 0.248 Uiso 1 1 calc R . .
C28 C 0.2685(10) 0.6305(13) -0.1431(8) 0.168(14) Uani 1 1 d D . .
H28 H 0.2738 0.6540 -0.1753 0.202 Uiso 1 1 calc R . .
C29 C 0.4170(8) 0.343(2) 0.1795(10) 0.187(13) Uani 1 1 d . . .
H29A H 0.4303 0.3624 0.2132 0.281 Uiso 1 1 calc R . .
H29B H 0.4118 0.2796 0.1796 0.281 Uiso 1 1 calc R . .
H29C H 0.3841 0.3724 0.1700 0.281 Uiso 1 1 calc R . .
C30 C 0.4968(9) 0.4185(17) 0.1620(10) 0.201(14) Uani 1 1 d . . .
H30A H 0.4982 0.4257 0.1986 0.302 Uiso 1 1 calc R . .
H30B H 0.4935 0.4761 0.1459 0.302 Uiso 1 1 calc R . .
H30C H 0.5285 0.3901 0.1529 0.302 Uiso 1 1 calc R . .
C31 C 0.4445(5) 0.3438(10) 0.0972(5) 0.071(4) Uani 1 1 d . . .
C32 C 0.2180(11) 0.5988(14) -0.1392(9) 0.176(14) Uani 1 1 d D . .
H32 H 0.1906 0.6029 -0.1649 0.211 Uiso 1 1 calc R . .
C33 C 0.5436(11) 0.3595(10) -0.0157(7) 0.167(12) Uani 1 1 d D . .
H33 H 0.5723 0.3935 -0.0029 0.201 Uiso 1 1 calc R . .
C34 C 0.6171(11) 0.257(2) -0.0415(16) 0.234(17) Uiso 1 1 d D . .
H34A H 0.6296 0.2018 -0.0257 0.351 Uiso 1 1 calc R . .
H34B H 0.6397 0.3049 -0.0294 0.351 Uiso 1 1 calc R . .
H34C H 0.6175 0.2516 -0.0781 0.351 Uiso 1 1 calc R . .
C35 C 0.5265(10) 0.1951(18) -0.0214(12) 0.201(12) Uiso 1 1 d D . .
H35A H 0.5440 0.1422 -0.0320 0.302 Uiso 1 1 calc R . .
H35B H 0.4938 0.2024 -0.0420 0.302 Uiso 1 1 calc R . .
H35C H 0.5197 0.1895 0.0140 0.302 Uiso 1 1 calc R . .
C37 C 0.5682(17) 0.100(3) 0.132(2) 0.41(3) Uiso 1 1 d D . .
H37A H 0.6025 0.1048 0.1191 0.608 Uiso 1 1 calc R . .
H37B H 0.5717 0.0806 0.1666 0.608 Uiso 1 1 calc R . .
H37C H 0.5513 0.1577 0.1294 0.608 Uiso 1 1 calc R . .
C40 C 0.5459(10) -0.0177(17) 0.0532(8) 0.176(10) Uiso 1 1 d D . .
H40A H 0.5810 -0.0068 0.0439 0.264 Uiso 1 1 calc R . .
H40B H 0.5210 -0.0002 0.0254 0.264 Uiso 1 1 calc R . .
H40C H 0.5418 -0.0801 0.0603 0.264 Uiso 1 1 calc R . .
C41 C 0.4827(10) 0.042(4) 0.109(3) 0.52(5) Uiso 1 1 d D . .
H41 H 0.4595 -0.0005 0.0942 0.626 Uiso 1 1 calc R . .
N1 N 0.3627(4) 0.4720(7) -0.1918(4) 0.062(3) Uani 1 1 d . . .
N2 N 0.1927(4) 0.3449(6) -0.2653(3) 0.055(2) Uani 1 1 d . . .
N3 N 0.2398(4) 0.5818(8) -0.2759(4) 0.065(3) Uani 1 1 d . . .
N4 N 0.3432(4) 0.3011(9) -0.2992(6) 0.074(4) Uani 1 1 d . . .
N5 N 0.5248(3) 0.3286(6) -0.1772(4) 0.048(2) Uani 1 1 d . . .
N6 N 0.4317(3) 0.0849(6) -0.2780(4) 0.054(2) Uani 1 1 d . . .
N7 N 0.4523(4) 0.3646(7) 0.1451(4) 0.069(3) Uani 1 1 d . . .
N8 N 0.5609(8) 0.2748(13) -0.0279(9) 0.157(7) Uiso 1 1 d D . .
N9 N 0.5365 0.0359 0.1003 2.0(5) Uiso 1 1 d D . .
O1 O 0.2778(3) 0.3201(4) -0.0445(3) 0.0432(16) Uani 1 1 d . . .
O2 O 0.1958(3) 0.2919(5) -0.0763(3) 0.0543(19) Uani 1 1 d . . .
O1W O 0.3936(4) 0.3943(5) -0.0228(3) 0.075(3) Uani 1 1 d . . .
O3 O 0.4010(3) 0.4471(6) -0.1630(3) 0.075(3) Uani 1 1 d . . .
O2W O 0.4114(4) 0.1476(8) 0.0190(6) 0.136(5) Uani 1 1 d . . .
O4 O 0.3633(3) 0.5336(6) -0.2219(3) 0.085(3) Uani 1 1 d . . .
O3W O 0.3000(3) 0.1312(4) -0.0274(3) 0.0481(17) Uani 1 1 d . . .
O5 O 0.1486(3) 0.3207(6) -0.2561(3) 0.065(2) Uani 1 1 d . . .
O6 O 0.2065(3) 0.3454(7) -0.3099(3) 0.081(3) Uani 1 1 d . . .
O7 O 0.3463(4) 0.2875(9) -0.2533(5) 0.122(5) Uani 1 1 d . . .
O8 O 0.3563(5) 0.2508(6) -0.3318(5) 0.079(3) Uani 1 1 d . . .
O9 O 0.2046(3) 0.5462(7) -0.2555(4) 0.083(3) Uani 1 1 d . . .
O10 O 0.2513(4) 0.6624(7) -0.2745(3) 0.072(2) Uani 1 1 d . . .
O11 O 0.3687(4) 0.4923(5) -0.4514(3) 0.072(3) Uani 1 1 d . . .
O12 O 0.3143(3) 0.6088(5) -0.4494(3) 0.0493(18) Uani 1 1 d . . .
O13 O 0.3782(3) 0.2304(5) -0.0740(3) 0.066(3) Uani 1 1 d . . .
O14 O 0.3321(3) 0.1298(5) -0.1210(3) 0.0535(19) Uani 1 1 d . . .
O15 O 0.5342(3) 0.3569(7) -0.1348(3) 0.078(3) Uani 1 1 d . . .
O16 O 0.5484(3) 0.3526(5) -0.2141(3) 0.063(2) Uani 1 1 d . . .
O17 O 0.4121(4) 0.0121(6) -0.2702(3) 0.084(3) Uani 1 1 d . . .
O18 O 0.4431(3) 0.1116(5) -0.3198(3) 0.066(2) Uani 1 1 d . . .
O20 O 0.4090(4) 0.3005(7) 0.0797(5) 0.102(4) Uani 1 1 d . . .
O22 O 0.4040(7) 0.6628(11) -0.0908(7) 0.184(8) Uani 1 1 d D . .
O23 O 0.5007(7) 0.408(2) -0.0158(10) 0.40(3) Uani 1 1 d D . .
O24 O 0.4656(13) 0.1012(14) 0.1340(11) 1.10(12) Uani 1 1 d D . .
OW4 O 0.7293(13) 0.271(2) -0.0425(14) 0.314(16) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.304(7) . ?
Gd1 O13 2.353(7) . ?
Gd1 O2W 2.370(9) . ?
Gd1 O2 2.371(7) 7 ?
Gd1 O20 2.418(9) . ?
Gd1 O12 2.425(6) 6_566 ?
Gd1 O1W 2.428(7) . ?
Gd1 O3W 2.458(7) . ?
C1 O1 1.224(11) . ?
C1 O2 1.287(11) . ?
C1 C2 1.492(13) . ?
C2 C3 1.396(13) . ?
C2 C7 1.413(13) . ?
C3 C4 1.377(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(13) . ?
C4 N2 1.470(13) . ?
C5 C6 1.395(14) . ?
C5 C8 1.517(13) . ?
C6 C7 1.396(14) . ?
C6 N1 1.481(12) . ?
C7 H7 0.9300 . ?
C8 C13 1.371(16) . ?
C8 C9 1.422(15) . ?
C9 C10 1.358(14) . ?
C9 N3 1.479(15) . ?
C10 C11 1.358(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(14) . ?
C11 C14 1.533(14) . ?
C12 C13 1.381(14) . ?
C12 H12 0.9300 . ?
C13 N4 1.511(15) . ?
C14 O12 1.242(12) . ?
C14 O11 1.245(13) . ?
C15 O14 1.233(11) . ?
C15 O13 1.244(12) . ?
C15 C16 1.532(13) . ?
C16 C17 1.363(13) . ?
C16 C21 1.385(13) . ?
C17 C18 1.385(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(13) . ?
C18 N6 1.469(13) . ?
C19 C20 1.412(14) . ?
C19 C19 1.499(18) 2_654 ?
C20 C21 1.395(14) . ?
C20 N5 1.466(12) . ?
C21 H21 0.9300 . ?
C22 O22 1.172(18) . ?
C22 C23 1.418(18) . ?
C22 H22 0.9300 . ?
C23 C28 1.423(16) . ?
C23 C24 1.442(12) . ?
C24 C25 1.390(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.4280(2) . ?
C25 H25 0.9300 . ?
C26 C32 1.40(2) . ?
C26 C27 1.4415(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C32 1.384(18) . ?
C28 H28 0.9300 . ?
C29 N7 1.36(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N7 1.429(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O20 1.174(14) . ?
C31 N7 1.290(16) . ?
C32 H32 0.9300 . ?
C33 O23 1.315(18) . ?
C33 N8 1.388(16) . ?
C33 H33 0.9300 . ?
C34 N8 1.529(18) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N8 1.498(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 N9 1.463(19) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 N9 1.504(17) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O24 1.21(2) . ?
C41 N9 1.408(19) . ?
C41 H41 0.9300 . ?
N1 O4 1.213(11) . ?
N1 O3 1.238(11) . ?
N2 O5 1.223(10) . ?
N2 O6 1.245(12) . ?
N3 O9 1.206(11) . ?
N3 O10 1.241(13) . ?
N4 O8 1.205(16) . ?
N4 O7 1.212(16) . ?
N5 O15 1.192(11) . ?
N5 O16 1.231(11) . ?
N6 O17 1.221(11) . ?
N6 O18 1.222(11) . ?
O2 Gd1 2.371(7) 7 ?
O12 Gd1 2.425(6) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O13 81.7(3) . . ?
O1 Gd1 O2W 146.5(3) . . ?
O13 Gd1 O2W 72.5(5) . . ?
O1 Gd1 O2 100.2(2) . 7 ?
O13 Gd1 O2 145.5(3) . 7 ?
O2W Gd1 O2 89.8(4) . 7 ?
O1 Gd1 O20 142.2(3) . . ?
O13 Gd1 O20 121.4(4) . . ?
O2W Gd1 O20 71.1(4) . . ?
O2 Gd1 O20 77.6(3) 7 . ?
O1 Gd1 O12 72.3(2) . 6_566 ?
O13 Gd1 O12 138.4(3) . 6_566 ?
O2W Gd1 O12 140.9(4) . 6_566 ?
O2 Gd1 O12 72.5(3) 7 6_566 ?
O20 Gd1 O12 71.1(3) . 6_566 ?
O1 Gd1 O1W 83.7(3) . . ?
O13 Gd1 O1W 71.8(3) . . ?
O2W Gd1 O1W 107.3(4) . . ?
O2 Gd1 O1W 142.6(3) 7 . ?
O20 Gd1 O1W 77.1(3) . . ?
O12 Gd1 O1W 73.5(3) 6_566 . ?
O1 Gd1 O3W 75.2(2) . . ?
O13 Gd1 O3W 72.3(2) . . ?
O2W Gd1 O3W 76.8(3) . . ?
O2 Gd1 O3W 75.0(2) 7 . ?
O20 Gd1 O3W 137.4(3) . . ?
O12 Gd1 O3W 128.2(2) 6_566 . ?
O1W Gd1 O3W 140.5(2) . . ?
O1 C1 O2 124.4(9) . . ?
O1 C1 C2 119.5(9) . . ?
O2 C1 C2 116.1(8) . . ?
C3 C2 C7 118.3(9) . . ?
C3 C2 C1 121.1(8) . . ?
C7 C2 C1 120.6(9) . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 123.6(9) . . ?
C3 C4 N2 115.8(9) . . ?
C5 C4 N2 120.6(9) . . ?
C4 C5 C6 113.7(9) . . ?
C4 C5 C8 123.6(9) . . ?
C6 C5 C8 122.5(8) . . ?
C5 C6 C7 125.8(9) . . ?
C5 C6 N1 119.1(8) . . ?
C7 C6 N1 115.1(9) . . ?
C6 C7 C2 117.5(9) . . ?
C6 C7 H7 121.2 . . ?
C2 C7 H7 121.2 . . ?
C13 C8 C9 115.0(9) . . ?
C13 C8 C5 124.4(9) . . ?
C9 C8 C5 120.6(11) . . ?
C10 C9 C8 123.0(11) . . ?
C10 C9 N3 117.6(10) . . ?
C8 C9 N3 119.3(10) . . ?
C11 C10 C9 120.3(10) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.1(10) . . ?
C10 C11 C14 122.4(10) . . ?
C12 C11 C14 118.4(10) . . ?
C13 C12 C11 119.5(11) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C8 C13 C12 123.0(10) . . ?
C8 C13 N4 121.7(9) . . ?
C12 C13 N4 115.2(11) . . ?
O12 C14 O11 127.4(10) . . ?
O12 C14 C11 116.8(10) . . ?
O11 C14 C11 115.8(9) . . ?
O14 C15 O13 126.9(9) . . ?
O14 C15 C16 117.1(9) . . ?
O13 C15 C16 115.9(8) . . ?
C17 C16 C21 119.5(9) . . ?
C17 C16 C15 120.7(8) . . ?
C21 C16 C15 119.9(8) . . ?
C16 C17 C18 120.5(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 123.1(9) . . ?
C17 C18 N6 117.5(8) . . ?
C19 C18 N6 119.5(8) . . ?
C18 C19 C20 114.9(8) . . ?
C18 C19 C19 120.6(8) . 2_654 ?
C20 C19 C19 124.3(8) . 2_654 ?
C21 C20 C19 122.4(9) . . ?
C21 C20 N5 116.1(9) . . ?
C19 C20 N5 121.4(9) . . ?
C16 C21 C20 119.7(9) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
O22 C22 C23 128(3) . . ?
O22 C22 H22 115.9 . . ?
C23 C22 H22 115.9 . . ?
C22 C23 C28 126.6(16) . . ?
C22 C23 C24 119.3(14) . . ?
C28 C23 C24 112.9(13) . . ?
C25 C24 C23 117.6(11) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 123.5(6) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C32 C26 C25 121.9(11) . . ?
C32 C26 C27 113.3(11) . . ?
C25 C26 C27 123.916(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C28 C23 133(2) . . ?
C32 C28 H28 113.7 . . ?
C23 C28 H28 113.7 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O20 C31 N7 124.3(15) . . ?
C28 C32 C26 110(2) . . ?
C28 C32 H32 124.8 . . ?
C26 C32 H32 124.8 . . ?
O23 C33 N8 142(2) . . ?
O23 C33 H33 109.0 . . ?
N8 C33 H33 109.0 . . ?
N8 C34 H34A 109.5 . . ?
N8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N9 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O24 C41 N9 123(4) . . ?
O24 C41 H41 118.7 . . ?
N9 C41 H41 118.7 . . ?
O4 N1 O3 124.8(9) . . ?
O4 N1 C6 118.0(9) . . ?
O3 N1 C6 117.2(8) . . ?
O5 N2 O6 121.5(9) . . ?
O5 N2 C4 119.7(9) . . ?
O6 N2 C4 118.6(9) . . ?
O9 N3 O10 126.7(12) . . ?
O9 N3 C9 117.7(11) . . ?
O10 N3 C9 115.7(9) . . ?
O8 N4 O7 126.5(12) . . ?
O8 N4 C13 119.4(11) . . ?
O7 N4 C13 114.0(14) . . ?
O15 N5 O16 123.4(9) . . ?
O15 N5 C20 119.2(9) . . ?
O16 N5 C20 117.4(9) . . ?
O17 N6 O18 124.8(9) . . ?
O17 N6 C18 115.8(9) . . ?
O18 N6 C18 119.4(8) . . ?
C31 N7 C29 121.8(16) . . ?
C31 N7 C30 119.3(16) . . ?
C29 N7 C30 119(2) . . ?
C33 N8 C35 120(2) . . ?
C33 N8 C34 123(2) . . ?
C35 N8 C34 117(2) . . ?
C41 N9 C37 111(2) . . ?
C41 N9 C40 113(2) . . ?
C37 N9 C40 134(2) . . ?
C1 O1 Gd1 155.9(6) . . ?
C1 O2 Gd1 132.6(6) . 7 ?
C14 O12 Gd1 133.1(7) . 6_565 ?
C15 O13 Gd1 142.7(7) . . ?
C31 O20 Gd1 148.7(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 169.4(9) . . . . ?
O2 C1 C2 C3 -9.4(15) . . . . ?
O1 C1 C2 C7 -9.7(15) . . . . ?
O2 C1 C2 C7 171.5(10) . . . . ?
C7 C2 C3 C4 0.9(16) . . . . ?
C1 C2 C3 C4 -178.2(10) . . . . ?
C2 C3 C4 C5 -4.3(18) . . . . ?
C2 C3 C4 N2 177.3(10) . . . . ?
C3 C4 C5 C6 3.3(17) . . . . ?
N2 C4 C5 C6 -178.4(10) . . . . ?
C3 C4 C5 C8 179.1(11) . . . . ?
N2 C4 C5 C8 -2.5(17) . . . . ?
C4 C5 C6 C7 1.0(17) . . . . ?
C8 C5 C6 C7 -174.9(11) . . . . ?
C4 C5 C6 N1 178.9(10) . . . . ?
C8 C5 C6 N1 3.0(16) . . . . ?
C5 C6 C7 C2 -4.1(17) . . . . ?
N1 C6 C7 C2 177.9(10) . . . . ?
C3 C2 C7 C6 3.0(16) . . . . ?
C1 C2 C7 C6 -177.9(10) . . . . ?
C4 C5 C8 C13 -94.8(14) . . . . ?
C6 C5 C8 C13 80.7(15) . . . . ?
C4 C5 C8 C9 87.8(14) . . . . ?
C6 C5 C8 C9 -96.8(13) . . . . ?
C13 C8 C9 C10 -1.5(16) . . . . ?
C5 C8 C9 C10 176.2(10) . . . . ?
C13 C8 C9 N3 -179.7(9) . . . . ?
C5 C8 C9 N3 -2.0(15) . . . . ?
C8 C9 C10 C11 2.0(18) . . . . ?
N3 C9 C10 C11 -179.7(10) . . . . ?
C9 C10 C11 C12 -1.9(16) . . . . ?
C9 C10 C11 C14 -179.9(10) . . . . ?
C10 C11 C12 C13 1.3(15) . . . . ?
C14 C11 C12 C13 179.5(9) . . . . ?
C9 C8 C13 C12 0.9(15) . . . . ?
C5 C8 C13 C12 -176.7(9) . . . . ?
C9 C8 C13 N4 -176.6(10) . . . . ?
C5 C8 C13 N4 5.8(16) . . . . ?
C11 C12 C13 C8 -0.9(16) . . . . ?
C11 C12 C13 N4 176.7(9) . . . . ?
C10 C11 C14 O12 -7.0(15) . . . . ?
C12 C11 C14 O12 175.0(9) . . . . ?
C10 C11 C14 O11 170.6(10) . . . . ?
C12 C11 C14 O11 -7.5(14) . . . . ?
O14 C15 C16 C17 -6.7(15) . . . . ?
O13 C15 C16 C17 174.0(10) . . . . ?
O14 C15 C16 C21 173.6(9) . . . . ?
O13 C15 C16 C21 -5.7(15) . . . . ?
C21 C16 C17 C18 -0.3(15) . . . . ?
C15 C16 C17 C18 180.0(9) . . . . ?
C16 C17 C18 C19 1.3(15) . . . . ?
C16 C17 C18 N6 -177.6(9) . . . . ?
C17 C18 C19 C20 -1.5(15) . . . . ?
N6 C18 C19 C20 177.4(9) . . . . ?
C17 C18 C19 C19 174.2(10) . . . 2_654 ?
N6 C18 C19 C19 -6.9(15) . . . 2_654 ?
C18 C19 C20 C21 0.9(15) . . . . ?
C19 C19 C20 C21 -174.7(9) 2_654 . . . ?
C18 C19 C20 N5 176.9(9) . . . . ?
C19 C19 C20 N5 1.4(15) 2_654 . . . ?
C17 C16 C21 C20 -0.3(14) . . . . ?
C15 C16 C21 C20 179.4(9) . . . . ?
C19 C20 C21 C16 0.0(15) . . . . ?
N5 C20 C21 C16 -176.2(8) . . . . ?
O22 C22 C23 C28 -174(3) . . . . ?
O22 C22 C23 C24 -7(4) . . . . ?
C22 C23 C24 C25 -172.5(18) . . . . ?
C28 C23 C24 C25 -3.9(19) . . . . ?
C23 C24 C25 C26 -4.5(18) . . . . ?
C24 C25 C26 C32 10.3(15) . . . . ?
C24 C25 C26 C27 178.5(10) . . . . ?
C22 C23 C28 C32 176(3) . . . . ?
C24 C23 C28 C32 9(3) . . . . ?
C23 C28 C32 C26 -4(3) . . . . ?
C25 C26 C32 C28 -6(2) . . . . ?
C27 C26 C32 C28 -175.4(15) . . . . ?
C5 C6 N1 O4 36.4(17) . . . . ?
C7 C6 N1 O4 -145.5(12) . . . . ?
C5 C6 N1 O3 -145.8(11) . . . . ?
C7 C6 N1 O3 32.4(16) . . . . ?
C3 C4 N2 O5 13.2(15) . . . . ?
C5 C4 N2 O5 -165.3(11) . . . . ?
C3 C4 N2 O6 -161.0(11) . . . . ?
C5 C4 N2 O6 20.5(16) . . . . ?
C10 C9 N3 O9 137.8(11) . . . . ?
C8 C9 N3 O9 -43.8(15) . . . . ?
C10 C9 N3 O10 -42.8(14) . . . . ?
C8 C9 N3 O10 135.5(11) . . . . ?
C8 C13 N4 O8 157.5(11) . . . . ?
C12 C13 N4 O8 -20.2(16) . . . . ?
C8 C13 N4 O7 -25.5(16) . . . . ?
C12 C13 N4 O7 156.8(11) . . . . ?
C21 C20 N5 O15 16.6(14) . . . . ?
C19 C20 N5 O15 -159.6(11) . . . . ?
C21 C20 N5 O16 -162.4(9) . . . . ?
C19 C20 N5 O16 21.4(14) . . . . ?
C17 C18 N6 O17 -30.0(14) . . . . ?
C19 C18 N6 O17 151.1(10) . . . . ?
C17 C18 N6 O18 147.5(10) . . . . ?
C19 C18 N6 O18 -31.5(14) . . . . ?
O20 C31 N7 C29 -5(3) . . . . ?
O20 C31 N7 C30 -179.4(17) . . . . ?
O23 C33 N8 C35 -33(5) . . . . ?
O23 C33 N8 C34 155(4) . . . . ?
O24 C41 N9 C37 8(10) . . . . ?
O24 C41 N9 C40 -158(7) . . . . ?
O2 C1 O1 Gd1 92.2(18) . . . . ?
C2 C1 O1 Gd1 -86.5(17) . . . . ?
O13 Gd1 O1 C1 46.2(16) . . . . ?
O2W Gd1 O1 C1 6.6(19) . . . . ?
O2 Gd1 O1 C1 -98.9(16) 7 . . . ?
O20 Gd1 O1 C1 178.2(15) . . . . ?
O12 Gd1 O1 C1 -166.7(16) 6_566 . . . ?
O1W Gd1 O1 C1 118.7(16) . . . . ?
O3W Gd1 O1 C1 -27.6(15) . . . . ?
O1 C1 O2 Gd1 2.3(15) . . . 7 ?
C2 C1 O2 Gd1 -179.0(7) . . . 7 ?
O11 C14 O12 Gd1 -37.7(16) . . . 6_565 ?
C11 C14 O12 Gd1 139.5(8) . . . 6_565 ?
O14 C15 O13 Gd1 3(2) . . . . ?
C16 C15 O13 Gd1 -177.5(9) . . . . ?
O1 Gd1 O13 C15 -67.7(14) . . . . ?
O2W Gd1 O13 C15 90.6(14) . . . . ?
O2 Gd1 O13 C15 28.2(17) 7 . . . ?
O20 Gd1 O13 C15 144.6(13) . . . . ?
O12 Gd1 O13 C15 -118.8(13) 6_566 . . . ?
O1W Gd1 O13 C15 -153.8(15) . . . . ?
O3W Gd1 O13 C15 9.3(13) . . . . ?
N7 C31 O20 Gd1 151.4(15) . . . . ?
O1 Gd1 O20 C31 -69(2) . . . . ?
O13 Gd1 O20 C31 52(2) . . . . ?
O2W Gd1 O20 C31 106(2) . . . . ?
O2 Gd1 O20 C31 -160(2) 7 . . . ?
O12 Gd1 O20 C31 -84(2) 6_566 . . . ?
O1W Gd1 O20 C31 -8(2) . . . . ?
O3W Gd1 O20 C31 149.4(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.286
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.186

