#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:42:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059601
loop_
_publ_author_name
'Wang, Wen-Min'
'Gao, Yu'
'Yue, Rong-Xin'
'Qiao, Na'
'Wang, Dan-Tong'
'Shi, Ying'
'Zhang, Huan'
'Cui, Jian-Zhong'
_publ_section_title
;
 Construction of a family of Ln3 clusters using multidentate Schiff base
 and β-diketonate ligands: fluorescence properties, magnetocaloric effect
 and slow magnetic relaxation
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9230
_journal_page_last               9237
_journal_paper_doi               10.1039/D0NJ01172J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C103 H78 Gd3 N6 O16, 2(C H4 O), 2[CH4O], 3[CH2Cl2]'
_chemical_formula_sum            'C110 H100 Cl6 Gd3 N6 O20'
_chemical_formula_weight         2510.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.078(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9051(11)
_cell_length_b                   26.5476(18)
_cell_length_c                   24.844(2)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.50
_cell_volume                     11121.5(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73511
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.085
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8343.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.685
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         21245
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1290P)²+10.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11990
_reflns_number_total             21245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01172j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059596--7059602.cif.

 Adding full bibliography for 7059596--7059602.cif.
;
_cod_original_formula_sum        'C110 H100 Gd3 N6 O20 Cl6'
_cod_database_code               7059601
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.658
_platon_squeeze_special_details
;
A solvent mask was calculated and 636 electrons were
found in a volume of 2847Å^3 in 1 voids per unit cell.
This is consistent with the presence of 2[CH4O] and 3[CH2Cl2] per Formula Unit
which account for 648 electrons per unit cell.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H5-H17A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C100 \\sim C101 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C99 \\sim C98 \\sim C103: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C103) \\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C96(H96A,H96B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C59(H59), C62(H62), C76(H76), C60(H60), C56(H56), C88(H88),
 C55(H55), C77(H77), C63(H63), C87(H87), C58(H58), C54(H54), C31(H31), C40(H40),
  C18(H18), C36(H36), C10(H10), C61(H61), C71(H71), C27(H27), C41(H41),
 C39(H39), C24(H24), C43(H43), C26(H26), C78(H78), C19(H19), C25(H25), C22(H22),
  C30(H30), C57(H57), C84(H84), C72(H72), C66(H66), C69(H69), C81(H81),
 C42(H42), C29(H29), C13(H13), C75(H75), C51(H51), C8(H8), C48(H48), C92(H92),
 C70(H70), C89(H89), C12(H12), C91(H91), C74(H74), C4(H4), C17(H17), C5(H5A),
 C45(H45), C85(H85), C33(H33), C32(H32), C44(H44), C73(H73), C93(H93), C86(H86),
  C11(H11), C90(H90), C3(H3), C46(H46), C47(H47), C102(H102), C101(H101),
 C100(H100), C99(H99), C103(H103)
4.c Fitted hexagon refined as free rotating group:
 C102(C101,C100,C99,C98,C103)
4.d Idealised Me refined as rotating group:
 C105(H10A,H10B,H10C), C104(H10D,H10E,H10F)
4.e Idealised tetrahedral OH refined as rotating group:
 O18(H18A), O17(H17A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd2 Gd 0.61947(3) 0.60954(2) 0.29186(2) 0.02580(14) Uani 1 1 d . . . . .
Gd3 Gd 0.75208(3) 0.69381(2) 0.39228(2) 0.02876(15) Uani 1 1 d . . . . .
Gd1 Gd 0.52160(3) 0.62581(2) 0.14463(2) 0.03372(16) Uani 1 1 d . . . . .
O8 O 0.6067(5) 0.5596(2) 0.1259(3) 0.0413(19) Uani 1 1 d . . . . .
O11 O 0.5407(4) 0.5752(2) 0.3547(3) 0.0314(16) Uani 1 1 d . . . . .
O16 O 0.8124(4) 0.7234(3) 0.3161(3) 0.0350(17) Uani 1 1 d . . . . .
O12 O 0.6481(4) 0.5245(2) 0.2949(3) 0.0306(16) Uani 1 1 d . . . . .
O13 O 0.6328(4) 0.6968(2) 0.4378(3) 0.0333(17) Uani 1 1 d . . . . .
O10 O 0.5190(4) 0.7121(2) 0.1663(3) 0.0391(19) Uani 1 1 d . . . . .
O3 O 0.7222(4) 0.6113(2) 0.3647(3) 0.0265(15) Uani 1 1 d . . . . .
O15 O 0.8822(4) 0.6653(3) 0.3972(3) 0.0370(18) Uani 1 1 d . . . . .
O5 O 0.6449(4) 0.6927(2) 0.3241(3) 0.0266(15) Uani 1 1 d . . . . .
O2 O 0.6380(4) 0.6392(2) 0.2037(3) 0.0300(16) Uani 1 1 d . . . . .
O14 O 0.7789(4) 0.6666(3) 0.4803(3) 0.0357(17) Uani 1 1 d . . . . .
O7 O 0.4472(5) 0.5605(3) 0.1033(3) 0.050(2) Uani 1 1 d . . . . .
O9 O 0.3915(4) 0.6500(2) 0.1500(3) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.8159(4) 0.7692(3) 0.4338(3) 0.0408(19) Uani 1 1 d . . . . .
N4 N 0.6879(5) 0.7788(3) 0.3705(3) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.5166(5) 0.7216(3) 0.3082(4) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.480789 0.745636 0.308123 0.040 Uiso 1 1 calc DR . . . .
N1 N 0.6361(6) 0.6680(3) 0.1013(4) 0.035(2) Uani 1 1 d . . . . .
O18 O 1.0087(6) 0.5480(4) 0.2192(4) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.985305 0.522165 0.229278 0.099 Uiso 1 1 calc GR . . . .
N2 N 0.7732(6) 0.6326(3) 0.2082(4) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.819073 0.636839 0.194258 0.045 Uiso 1 1 calc R . . . .
O17 O 0.3807(6) 0.7811(3) 0.3248(4) 0.076(3) Uani 1 1 d . . . . .
H17A H 0.367205 0.757673 0.344995 0.113 Uiso 1 1 calc DGR . . . .
C59 C 0.4254(6) 0.5714(4) 0.4247(4) 0.033(2) Uani 1 1 d . . . . .
H59 H 0.437226 0.602107 0.407255 0.040 Uiso 1 1 calc R . . . .
C62 C 0.3886(7) 0.4828(4) 0.4765(5) 0.043(3) Uani 1 1 d . . . . .
H62 H 0.375280 0.452046 0.493122 0.052 Uiso 1 1 calc R . . . .
C76 C 0.3642(7) 0.7054(5) 0.5061(5) 0.050(3) Uani 1 1 d . . . . .
H76 H 0.310811 0.713930 0.511547 0.060 Uiso 1 1 calc R . . . .
C94 C 1.0153(6) 0.6394(4) 0.3923(4) 0.035(3) Uani 1 1 d . . . . .
C60 C 0.3667(6) 0.5709(4) 0.4595(5) 0.039(3) Uani 1 1 d . . . . .
H60 H 0.337258 0.600694 0.464912 0.047 Uiso 1 1 calc R . . . .
C56 C 0.5706(8) 0.8923(4) 0.2022(6) 0.057(4) Uani 1 1 d . . . . .
H56 H 0.594095 0.924678 0.206117 0.069 Uiso 1 1 calc R . . . .
C88 C 0.7584(8) 0.5836(4) 0.5961(5) 0.046(3) Uani 1 1 d . . . . .
H88 H 0.705130 0.589037 0.604603 0.055 Uiso 1 1 calc R . . . .
C55 C 0.4917(7) 0.8854(4) 0.2084(5) 0.046(3) Uani 1 1 d . . . . .
H55 H 0.459729 0.913195 0.217405 0.056 Uiso 1 1 calc R . . . .
C65 C 0.5327(6) 0.5324(4) 0.3759(4) 0.030(2) Uani 1 1 d . . . . .
C77 C 0.4137(7) 0.6869(4) 0.5485(4) 0.042(3) Uani 1 1 d . . . . .
H77 H 0.393355 0.681019 0.582642 0.050 Uiso 1 1 calc R . . . .
C53 C 0.5024(6) 0.7975(3) 0.1879(4) 0.032(2) Uani 1 1 d . . . . .
C63 C 0.4480(6) 0.4849(4) 0.4405(5) 0.038(3) Uani 1 1 d . . . . .
H63 H 0.475966 0.454721 0.433901 0.045 Uiso 1 1 calc R . . . .
C87 C 0.8042(10) 0.5518(5) 0.6274(6) 0.066(4) Uani 1 1 d . . . . .
H87 H 0.783482 0.535768 0.657473 0.079 Uiso 1 1 calc R . . . .
C58 C 0.5836(7) 0.8039(4) 0.1822(5) 0.044(3) Uani 1 1 d . . . . .
H58 H 0.616112 0.776391 0.173065 0.053 Uiso 1 1 calc R . . . .
C80 C 0.6079(7) 0.6758(4) 0.4806(4) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.7738(6) 0.5720(3) 0.3730(4) 0.028(2) Uani 1 1 d . . . . .
C54 C 0.4584(7) 0.8383(3) 0.2017(5) 0.042(3) Uani 1 1 d . . . . .
H54 H 0.403687 0.833965 0.206720 0.050 Uiso 1 1 calc R . . . .
C31 C 0.8257(9) 0.4377(5) 0.1309(6) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.876947 0.422889 0.133381 0.076 Uiso 1 1 calc R . . . .
C40 C 0.2395(7) 0.4843(5) 0.0566(6) 0.056(4) Uani 1 1 d . . . . .
H40 H 0.189515 0.493492 0.068877 0.067 Uiso 1 1 calc R . . . .
O1 O 0.5000(6) 0.6528(3) 0.0503(3) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.4997(6) 0.6710(3) 0.2933(4) 0.037(2) Uani 1 1 d . . . . .
C64 C 0.4688(6) 0.5280(3) 0.4138(4) 0.028(2) Uani 1 1 d . . . . .
C52 C 0.4685(6) 0.7453(3) 0.1759(4) 0.028(2) Uani 1 1 d . . . . .
O6 O 0.5113(4) 0.5868(2) 0.2292(3) 0.0287(16) Uani 1 1 d . . . . .
C21 C 0.5914(7) 0.7280(4) 0.3221(4) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.6145(8) 0.8681(4) 0.3432(5) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.589289 0.899124 0.333427 0.058 Uiso 1 1 calc R . . . .
C83 C 0.7861(7) 0.6086(4) 0.5520(4) 0.040(3) Uani 1 1 d . . . . .
C68 C 0.6901(6) 0.4436(4) 0.3260(5) 0.034(2) Uani 1 1 d . . . . .
C67 C 0.6384(6) 0.4886(4) 0.3296(4) 0.031(2) Uani 1 1 d . . . . .
C79 C 0.5239(7) 0.6838(4) 0.4905(4) 0.035(3) Uani 1 1 d . . . . .
C36 C 0.5299(7) 0.4905(4) 0.0948(4) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.530708 0.455730 0.085923 0.051 Uiso 1 1 calc R . . . .
C10 C 0.8739(6) 0.5179(4) 0.3407(5) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.907927 0.508613 0.313562 0.045 Uiso 1 1 calc R . . . .
C61 C 0.3495(7) 0.5273(4) 0.4873(5) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.311139 0.527938 0.513444 0.048 Uiso 1 1 calc R . . . .
C71 C 0.7897(9) 0.3612(4) 0.3173(6) 0.062(4) Uani 1 1 d . . . . .
H71 H 0.823762 0.332989 0.314541 0.074 Uiso 1 1 calc R . . . .
C27 C 0.4028(7) 0.5288(4) 0.2323(5) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.429256 0.505100 0.211290 0.054 Uiso 1 1 calc R . . . .
C9 C 0.8220(6) 0.5580(4) 0.3306(4) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.7211(7) 0.8224(4) 0.3867(5) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.6278(9) 0.6892(4) 0.0524(5) 0.051(3) Uani 1 1 d . . . . .
C49 C 0.2631(7) 0.6853(4) 0.1536(5) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.6776(7) 0.4851(4) 0.1196(5) 0.038(3) Uani 1 1 d . . . . .
C41 C 0.2451(9) 0.4506(4) 0.0145(6) 0.058(4) Uani 1 1 d . . . . .
H41 H 0.197746 0.437583 -0.003158 0.070 Uiso 1 1 calc R . . . .
C39 C 0.3118(8) 0.5047(4) 0.0810(6) 0.057(4) Uani 1 1 d . . . . .
H39 H 0.309680 0.528763 0.109144 0.068 Uiso 1 1 calc R . . . .
C24 C 0.3206(7) 0.5982(5) 0.2898(5) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.290834 0.622116 0.308384 0.061 Uiso 1 1 calc R . . . .
C43 C 0.3852(8) 0.4538(4) 0.0224(5) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.434192 0.441773 0.010996 0.060 Uiso 1 1 calc R . . . .
C26 C 0.3304(8) 0.5173(4) 0.2488(6) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.308144 0.485041 0.240883 0.066 Uiso 1 1 calc R . . . .
C78 C 0.4937(7) 0.6767(4) 0.5411(4) 0.041(3) Uani 1 1 d . . . . .
H78 H 0.527694 0.664960 0.570556 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5796(7) 0.8235(4) 0.3252(5) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.530714 0.822819 0.303851 0.054 Uiso 1 1 calc R . . . .
C25 C 0.2889(7) 0.5515(4) 0.2767(6) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.237571 0.543046 0.287163 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7052(7) 0.6461(4) 0.1859(4) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.4273(7) 0.6595(4) 0.2907(4) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.390289 0.684770 0.299172 0.044 Uiso 1 1 calc R . . . .
C30 C 0.8128(7) 0.4815(5) 0.1561(6) 0.056(3) Uani 1 1 d . . . . .
H30 H 0.855021 0.496480 0.177678 0.067 Uiso 1 1 calc R . . . .
C50 C 0.3528(7) 0.6903(4) 0.1594(4) 0.037(3) Uani 1 1 d . . . . .
C57 C 0.6146(8) 0.8514(5) 0.1903(6) 0.056(4) Uani 1 1 d . . . . .
H57 H 0.669858 0.855972 0.187502 0.067 Uiso 1 1 calc R . . . .
C37 C 0.4571(7) 0.5154(4) 0.0885(4) 0.039(3) Uani 1 1 d . . . . .
C84 C 0.8653(7) 0.6002(4) 0.5410(5) 0.045(3) Uani 1 1 d . . . . .
H84 H 0.886711 0.617508 0.511823 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6041(7) 0.5136(4) 0.1138(4) 0.036(3) Uani 1 1 d . . . . .
C72 C 0.7743(8) 0.3912(4) 0.2737(6) 0.061(4) Uani 1 1 d . . . . .
H72 H 0.797080 0.383951 0.240707 0.074 Uiso 1 1 calc R . . . .
C38 C 0.3849(8) 0.4900(4) 0.0642(5) 0.041(3) Uani 1 1 d . U . . .
C66 C 0.5817(6) 0.4911(4) 0.3673(5) 0.036(3) Uani 1 1 d . . . . .
H66 H 0.575539 0.462142 0.389148 0.043 Uiso 1 1 calc R . . . .
C82 C 0.7398(6) 0.6438(4) 0.5146(4) 0.035(3) Uani 1 1 d . . . . .
C28 C 0.4397(6) 0.5752(4) 0.2458(5) 0.035(3) Uani 1 1 d . . . . .
C69 C 0.7061(7) 0.4119(4) 0.3688(5) 0.041(3) Uani 1 1 d . . . . .
H69 H 0.681799 0.418184 0.401436 0.049 Uiso 1 1 calc R . . . .
C95 C 0.9433(7) 0.6679(4) 0.3695(4) 0.034(3) Uani 1 1 d . . . . .
C20 C 0.6208(6) 0.7794(4) 0.3402(4) 0.032(2) Uani 1 1 d . . . . .
C81 C 0.6580(7) 0.6486(4) 0.5175(5) 0.040(3) Uani 1 1 d . . . . .
H81 H 0.634560 0.632330 0.546478 0.048 Uiso 1 1 calc R . . . .
C42 C 0.3148(8) 0.4358(5) -0.0019(5) 0.052(3) Uani 1 1 d . U . . .
H42 H 0.316020 0.412539 -0.030903 0.062 Uiso 1 1 calc R . . . .
C29 C 0.7404(8) 0.5051(4) 0.1515(5) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.733334 0.535665 0.170531 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7787(6) 0.5462(4) 0.4211(5) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.746225 0.555658 0.449097 0.044 Uiso 1 1 calc R . . . .
C75 C 0.3934(7) 0.7113(4) 0.4555(5) 0.044(3) Uani 1 1 d . . . . .
H75 H 0.359155 0.722632 0.426015 0.053 Uiso 1 1 calc R . . . .
C51 C 0.3869(7) 0.7366(4) 0.1735(4) 0.036(3) Uani 1 1 d . . . . .
H51 H 0.352956 0.763588 0.181972 0.044 Uiso 1 1 calc R . . . .
C8 C 0.8196(6) 0.5838(4) 0.2786(4) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.864553 0.580888 0.257949 0.040 Uiso 1 1 calc R . . . .
C48 C 0.2154(9) 0.7245(6) 0.1373(7) 0.074(5) Uani 1 1 d . . . . .
H48 H 0.238340 0.756600 0.131792 0.088 Uiso 1 1 calc R . . . .
C97 C 0.8782(7) 0.7225(4) 0.2971(5) 0.038(3) Uani 1 1 d . . . . .
C92 C 1.1574(8) 0.6269(5) 0.4026(6) 0.060(4) Uani 1 1 d . . . . .
H92 H 1.209843 0.637006 0.396344 0.072 Uiso 1 1 calc R . . . .
C70 C 0.7564(8) 0.3708(4) 0.3664(5) 0.049(3) Uani 1 1 d . . . . .
H70 H 0.768006 0.349939 0.396954 0.059 Uiso 1 1 calc R . . . .
C89 C 1.0069(7) 0.5978(4) 0.4247(5) 0.043(3) Uani 1 1 d . . . . .
H89 H 0.955204 0.588124 0.433290 0.052 Uiso 1 1 calc R . . . .
C12 C 0.8311(7) 0.5063(4) 0.4287(5) 0.040(3) Uani 1 1 d . . . . .
H12 H 0.834834 0.489188 0.462389 0.048 Uiso 1 1 calc R . . . .
C91 C 1.1438(8) 0.5846(6) 0.4337(6) 0.064(4) Uani 1 1 d . . . . .
H91 H 1.187699 0.565034 0.447485 0.077 Uiso 1 1 calc R . . . .
C23 C 0.3971(6) 0.6100(4) 0.2755(5) 0.037(3) Uani 1 1 d . . . . .
C15 C 0.7979(8) 0.8205(4) 0.4209(6) 0.052(3) Uani 1 1 d . . . . .
H15A H 0.840858 0.835404 0.400994 0.063 Uiso 1 1 calc R . . . .
H15B H 0.793232 0.840083 0.454410 0.063 Uiso 1 1 calc R . . . .
C96 C 0.9456(6) 0.6961(4) 0.3208(5) 0.036(3) Uani 1 1 d . . . . .
H96A H 0.962786 0.672588 0.293005 0.043 Uiso 1 1 calc R . . . .
H96B H 0.988518 0.721301 0.326943 0.043 Uiso 1 1 calc R . . . .
C74 C 0.4702(7) 0.7011(4) 0.4480(5) 0.041(3) Uani 1 1 d . . . . .
H74 H 0.488843 0.705646 0.413109 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5490(9) 0.6839(5) 0.0228(5) 0.059(4) Uani 1 1 d . . . . .
H1A H 0.524076 0.717512 0.018096 0.071 Uiso 1 1 calc R . . . .
H1B H 0.555545 0.669723 -0.013472 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7041(8) 0.6717(4) 0.1316(5) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.7601(9) 0.7217(5) 0.0638(6) 0.066(4) Uani 1 1 d . U . . .
H4 H 0.802313 0.740984 0.051214 0.079 Uiso 1 1 calc R . . . .
C17 C 0.6830(8) 0.8689(4) 0.3740(5) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.705412 0.899809 0.387001 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7687(9) 0.6978(5) 0.1130(5) 0.064(4) Uani 1 1 d . . . . .
H5A H 0.817885 0.698991 0.134004 0.077 Uiso 1 1 calc R . . . .
C45 C 0.1474(10) 0.6332(6) 0.1563(6) 0.077(5) Uani 1 1 d . . . . .
H45 H 0.122966 0.601883 0.163198 0.092 Uiso 1 1 calc R . . . .
C85 C 0.9135(9) 0.5667(6) 0.5724(6) 0.067(4) Uani 1 1 d . . . . .
H85 H 0.966776 0.560336 0.564690 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6950(9) 0.4403(4) 0.0944(6) 0.064(4) Uani 1 1 d . . . . .
H33 H 0.655069 0.426164 0.070117 0.076 Uiso 1 1 calc R . . . .
C32 C 0.7646(10) 0.4150(5) 0.1019(7) 0.077(5) Uani 1 1 d . . . . .
H32 H 0.770468 0.382326 0.087218 0.092 Uiso 1 1 calc R . . . .
N3 N 0.7622(5) 0.6095(3) 0.2596(3) 0.0283(19) Uani 1 1 d . . . . .
C44 C 0.2295(8) 0.6378(4) 0.1619(5) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.262033 0.609451 0.171149 0.061 Uiso 1 1 calc R . . . .
C73 C 0.7245(7) 0.4331(4) 0.2777(5) 0.042(3) Uani 1 1 d . . . . .
H73 H 0.714024 0.454419 0.247328 0.051 Uiso 1 1 calc R . . . .
C93 C 1.0926(7) 0.6541(5) 0.3811(6) 0.058(4) Uani 1 1 d . . . . .
H93 H 1.100240 0.682536 0.358810 0.070 Uiso 1 1 calc R . . . .
C86 C 0.8799(11) 0.5431(5) 0.6154(6) 0.074(5) Uani 1 1 d . . . . .
H86 H 0.911205 0.520103 0.637089 0.089 Uiso 1 1 calc R . . . .
C11 C 0.8782(6) 0.4908(4) 0.3885(6) 0.049(4) Uani 1 1 d . . . . .
H11 H 0.912443 0.462556 0.393545 0.059 Uiso 1 1 calc R . . . .
C90 C 1.0694(7) 0.5705(5) 0.4447(6) 0.056(4) Uani 1 1 d . . . . .
H90 H 1.061579 0.541624 0.466348 0.068 Uiso 1 1 calc R . . . .
C3 C 0.6890(9) 0.7172(5) 0.0328(6) 0.062(4) Uani 1 1 d . . . . .
H3 H 0.682186 0.733108 -0.001428 0.074 Uiso 1 1 calc R . . . .
C105 C 1.0502(9) 0.5728(6) 0.2665(7) 0.081(5) Uani 1 1 d . . . . .
H10A H 1.092047 0.594792 0.254500 0.121 Uiso 1 1 calc GR . . . .
H10B H 1.073808 0.547118 0.291045 0.121 Uiso 1 1 calc GR . . . .
H10C H 1.012235 0.592925 0.285435 0.121 Uiso 1 1 calc GR . . . .
C46 C 0.1023(11) 0.6736(7) 0.1410(8) 0.093(5) Uani 1 1 d . U . . .
H46 H 0.046202 0.670256 0.138868 0.111 Uiso 1 1 calc R . . . .
C47 C 0.1341(10) 0.7187(6) 0.1285(8) 0.085(5) Uani 1 1 d . U . . .
H47 H 0.101630 0.745443 0.114228 0.102 Uiso 1 1 calc R . . . .
C104 C 0.3875(11) 0.8259(6) 0.3544(8) 0.108(7) Uani 1 1 d . . . . .
H10D H 0.394360 0.854180 0.329736 0.162 Uiso 1 1 calc GR . . . .
H10E H 0.433552 0.823874 0.380551 0.162 Uiso 1 1 calc GR . . . .
H10F H 0.339408 0.831117 0.373454 0.162 Uiso 1 1 calc GR . . . .
C102 C 0.9656(5) 0.7829(4) 0.1756(4) 0.103(5) Uani 1 1 d . U . . .
H102 H 1.013476 0.783126 0.157677 0.124 Uiso 1 1 calc R . . . .
C101 C 0.9028(7) 0.8136(4) 0.1573(4) 0.093(4) Uani 1 1 d G U . . .
H101 H 0.907636 0.834868 0.126986 0.111 Uiso 1 1 calc R . . . .
C100 C 0.8328(6) 0.8133(4) 0.1835(4) 0.097(4) Uani 1 1 d G U . . .
H100 H 0.789827 0.834262 0.171057 0.116 Uiso 1 1 calc R . . . .
C99 C 0.8257(5) 0.7822(4) 0.2279(4) 0.087(4) Uani 1 1 d G U . . .
H99 H 0.777858 0.781914 0.245818 0.105 Uiso 1 1 calc R . . . .
C98 C 0.8886(5) 0.7514(4) 0.2462(4) 0.064(3) Uani 1 1 d G U . . .
C103 C 0.9585(5) 0.7518(4) 0.2200(4) 0.085(4) Uani 1 1 d G U . . .
H103 H 1.001507 0.730777 0.232440 0.101 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Gd2 O3 85.4(2) . . ?
O11 Gd2 O5 103.7(2) . . ?
O11 Gd2 O2 151.2(2) . . ?
O11 Gd2 N6 75.6(2) . . ?
O11 Gd2 O6 83.7(2) . . ?
O11 Gd2 N3 143.3(2) . . ?
O12 Gd2 O11 73.8(2) . . ?
O12 Gd2 O3 81.8(2) . . ?
O12 Gd2 O5 149.8(2) . . ?
O12 Gd2 O2 108.3(2) . . ?
O12 Gd2 N6 140.7(3) . . ?
O12 Gd2 O6 85.6(2) . . ?
O12 Gd2 N3 79.2(2) . . ?
O3 Gd2 N6 119.7(2) . . ?
O3 Gd2 N3 66.3(2) . . ?
O5 Gd2 O3 68.1(2) . . ?
O5 Gd2 N6 62.3(2) . . ?
O5 Gd2 O6 124.4(2) . . ?
O5 Gd2 N3 87.4(2) . . ?
O2 Gd2 O3 123.4(2) . . ?
O2 Gd2 O5 88.3(2) . . ?
O2 Gd2 N6 87.6(3) . . ?
O2 Gd2 O6 68.2(2) . . ?
O2 Gd2 N3 61.8(2) . . ?
O6 Gd2 O3 165.2(2) . . ?
O6 Gd2 N6 66.9(3) . . ?
O6 Gd2 N3 118.9(2) . . ?
N3 Gd2 N6 138.2(3) . . ?
O16 Gd3 O13 143.3(2) . . ?
O16 Gd3 O5 77.6(2) . . ?
O16 Gd3 O4 82.1(3) . . ?
O16 Gd3 N4 74.6(3) . . ?
O13 Gd3 O5 73.3(2) . . ?
O13 Gd3 O4 97.7(2) . . ?
O13 Gd3 N4 73.1(3) . . ?
O3 Gd3 O16 100.1(2) . . ?
O3 Gd3 O13 89.9(2) . . ?
O3 Gd3 O5 69.1(2) . . ?
O3 Gd3 O4 164.1(2) . . ?
O3 Gd3 N4 133.4(2) . . ?
O15 Gd3 O16 71.7(2) . . ?
O15 Gd3 O13 144.8(2) . . ?
O15 Gd3 O3 84.0(2) . . ?
O15 Gd3 O5 134.5(2) . . ?
O15 Gd3 O4 81.8(3) . . ?
O15 Gd3 N4 133.5(3) . . ?
O5 Gd3 O4 126.4(2) . . ?
O5 Gd3 N4 64.5(2) . . ?
O14 Gd3 O16 142.9(3) . . ?
O14 Gd3 O13 71.2(2) . . ?
O14 Gd3 O3 90.5(2) . . ?
O14 Gd3 O15 74.2(3) . . ?
O14 Gd3 O5 138.8(2) . . ?
O14 Gd3 O4 78.9(2) . . ?
O14 Gd3 N4 121.9(3) . . ?
O4 Gd3 N4 62.4(3) . . ?
O8 Gd1 O10 142.9(2) . . ?
O8 Gd1 O2 75.1(2) . . ?
O8 Gd1 N1 75.4(3) . . ?
O8 Gd1 O1 94.6(3) . . ?
O8 Gd1 O6 86.1(2) . . ?
O10 Gd1 O2 75.1(2) . . ?
O10 Gd1 N1 72.3(3) . . ?
O10 Gd1 O1 86.0(3) . . ?
O10 Gd1 O6 102.7(3) . . ?
O2 Gd1 N1 65.0(3) . . ?
O2 Gd1 O1 127.0(3) . . ?
O7 Gd1 O8 71.0(3) . . ?
O7 Gd1 O10 143.5(2) . . ?
O7 Gd1 O2 140.6(2) . . ?
O7 Gd1 N1 122.9(3) . . ?
O7 Gd1 O1 76.0(3) . . ?
O7 Gd1 O6 89.7(3) . . ?
O9 Gd1 O8 145.5(2) . . ?
O9 Gd1 O10 71.5(2) . . ?
O9 Gd1 O2 132.0(2) . . ?
O9 Gd1 O7 75.3(3) . . ?
O9 Gd1 N1 131.3(3) . . ?
O9 Gd1 O1 84.0(3) . . ?
O9 Gd1 O6 86.6(2) . . ?
O1 Gd1 N1 62.1(3) . . ?
O6 Gd1 O2 68.2(2) . . ?
O6 Gd1 N1 132.6(3) . . ?
O6 Gd1 O1 164.5(3) . . ?
C35 O8 Gd1 139.9(7) . . ?
C65 O11 Gd2 136.1(6) . . ?
C97 O16 Gd3 138.9(7) . . ?
C67 O12 Gd2 134.5(6) . . ?
C80 O13 Gd3 135.2(7) . . ?
C52 O10 Gd1 138.3(6) . . ?
Gd3 O3 Gd2 111.5(2) . . ?
C14 O3 Gd2 120.9(5) . . ?
C14 O3 Gd3 123.3(5) . . ?
C95 O15 Gd3 138.7(7) . . ?
Gd2 O5 Gd3 111.1(2) . . ?
C21 O5 Gd2 123.3(6) . . ?
C21 O5 Gd3 120.5(6) . . ?
Gd2 O2 Gd1 111.1(3) . . ?
C7 O2 Gd2 123.7(6) . . ?
C7 O2 Gd1 121.8(7) . . ?
C82 O14 Gd3 134.9(7) . . ?
C37 O7 Gd1 138.6(8) . . ?
C50 O9 Gd1 138.1(7) . . ?
C15 O4 Gd3 127.0(6) . . ?
C16 N4 Gd3 122.7(7) . . ?
C20 N4 Gd3 118.1(6) . . ?
C20 N4 C16 119.2(9) . . ?
N6 N5 H5 124.2 . . ?
C21 N5 H5 124.2 . . ?
C21 N5 N6 111.7(8) . . ?
C2 N1 Gd1 122.5(8) . . ?
C6 N1 Gd1 116.5(7) . . ?
C6 N1 C2 120.8(11) . . ?
C105 O18 H18A 109.5 . . ?
C7 N2 H2 125.3 . . ?
C7 N2 N3 109.5(8) . . ?
N3 N2 H2 125.3 . . ?
C104 O17 H17A 109.5 . . ?
C60 C59 H59 119.1 . . ?
C60 C59 C64 121.9(10) . . ?
C64 C59 H59 119.1 . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C61 C62 C63 117.8(10) . . ?
C77 C76 H76 120.2 . . ?
C77 C76 C75 119.5(11) . . ?
C75 C76 H76 120.2 . . ?
C89 C94 C95 120.5(10) . . ?
C89 C94 C93 118.1(10) . . ?
C93 C94 C95 121.4(10) . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 120.9(10) . . ?
C61 C60 H60 119.5 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
C57 C56 C55 118.2(11) . . ?
C87 C88 H88 118.7 . . ?
C87 C88 C83 122.6(13) . . ?
C83 C88 H88 118.7 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0(11) . . ?
C54 C55 H55 120.0 . . ?
O11 C65 C64 116.0(9) . . ?
O11 C65 C66 123.9(9) . . ?
C66 C65 C64 120.0(9) . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(11) . . ?
C78 C77 H77 119.9 . . ?
C58 C53 C52 116.6(9) . . ?
C54 C53 C58 118.8(9) . . ?
C54 C53 C52 124.5(10) . . ?
C62 C63 H63 117.9 . . ?
C64 C63 C62 124.1(10) . . ?
C64 C63 H63 117.9 . . ?
C88 C87 H87 120.2 . . ?
C88 C87 C86 119.5(14) . . ?
C86 C87 H87 120.2 . . ?
C53 C58 H58 121.3 . . ?
C57 C58 C53 117.5(11) . . ?
C57 C58 H58 121.3 . . ?
O13 C80 C79 116.5(9) . . ?
O13 C80 C81 122.8(10) . . ?
C81 C80 C79 120.6(10) . . ?
O3 C14 C9 118.8(9) . . ?
O3 C14 C13 120.6(10) . . ?
C13 C14 C9 120.7(9) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.7(12) . . ?
C53 C54 H54 119.2 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(13) . . ?
C32 C31 H31 120.4 . . ?
C41 C40 H40 121.2 . . ?
C41 C40 C39 117.5(13) . . ?
C39 C40 H40 121.2 . . ?
C1 O1 Gd1 126.4(8) . . ?
N5 N6 Gd2 117.1(6) . . ?
C22 N6 Gd2 127.0(7) . . ?
C22 N6 N5 114.8(9) . . ?
C59 C64 C65 118.1(9) . . ?
C63 C64 C59 115.7(10) . . ?
C63 C64 C65 126.2(9) . . ?
O10 C52 C53 115.0(9) . . ?
O10 C52 C51 123.8(9) . . ?
C51 C52 C53 121.0(9) . . ?
Gd1 O6 Gd2 111.5(3) . . ?
C28 O6 Gd2 121.5(6) . . ?
C28 O6 Gd1 120.0(6) . . ?
O5 C21 C20 115.3(9) . . ?
N5 C21 O5 125.1(9) . . ?
N5 C21 C20 119.5(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(10) . . ?
C88 C83 C84 117.3(10) . . ?
C88 C83 C82 126.6(11) . . ?
C84 C83 C82 116.1(10) . . ?
C69 C68 C67 122.2(10) . . ?
C69 C68 C73 118.1(10) . . ?
C73 C68 C67 119.6(10) . . ?
O12 C67 C68 116.5(9) . . ?
O12 C67 C66 122.5(9) . . ?
C66 C67 C68 121.0(9) . . ?
C78 C79 C80 123.1(10) . . ?
C78 C79 C74 117.2(10) . . ?
C74 C79 C80 119.7(10) . . ?
C37 C36 H36 117.5 . . ?
C37 C36 C35 125.0(10) . . ?
C35 C36 H36 117.5 . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C11 C10 C9 123.1(11) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 C62 119.5(10) . . ?
C60 C61 H61 120.2 . . ?
C72 C71 H71 119.3 . . ?
C72 C71 C70 121.4(12) . . ?
C70 C71 H71 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(12) . . ?
C28 C27 H27 119.3 . . ?
C14 C9 C8 123.4(9) . . ?
C10 C9 C14 116.9(10) . . ?
C10 C9 C8 119.8(10) . . ?
N4 C16 C15 118.0(9) . . ?
N4 C16 C17 120.9(10) . . ?
C17 C16 C15 121.0(10) . . ?
N1 C2 C1 116.4(11) . . ?
N1 C2 C3 120.7(13) . . ?
C3 C2 C1 122.8(11) . . ?
C48 C49 C50 121.9(11) . . ?
C48 C49 C44 119.5(12) . . ?
C44 C49 C50 118.5(11) . . ?
C29 C34 C35 118.2(10) . . ?
C29 C34 C33 114.1(11) . . ?
C33 C34 C35 127.6(12) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(13) . . ?
C42 C41 H41 119.0 . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.2(12) . . ?
C38 C39 H39 119.4 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.4(13) . . ?
C23 C24 H24 120.3 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C38 120.6(13) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(11) . . ?
C25 C26 H26 119.6 . . ?
C77 C78 H78 119.8 . . ?
C79 C78 C77 120.4(10) . . ?
C79 C78 H78 119.8 . . ?
C18 C19 H19 122.0 . . ?
C18 C19 C20 116.0(10) . . ?
C20 C19 H19 122.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(12) . . ?
C26 C25 H25 119.6 . . ?
O2 C7 N2 127.2(10) . . ?
O2 C7 C6 115.1(10) . . ?
N2 C7 C6 117.6(10) . . ?
N6 C22 H22 118.1 . . ?
N6 C22 C23 123.8(10) . . ?
C23 C22 H22 118.1 . . ?
C31 C30 H30 119.0 . . ?
C31 C30 C29 122.0(14) . . ?
C29 C30 H30 119.0 . . ?
O9 C50 C49 115.4(9) . . ?
O9 C50 C51 125.1(11) . . ?
C51 C50 C49 119.6(10) . . ?
C56 C57 C58 123.8(12) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 H57 118.1 . . ?
O7 C37 C36 123.3(11) . . ?
O7 C37 C38 115.2(10) . . ?
C36 C37 C38 121.5(10) . . ?
C83 C84 H84 119.5 . . ?
C83 C84 C85 120.9(13) . . ?
C85 C84 H84 119.5 . . ?
O8 C35 C36 120.4(10) . . ?
O8 C35 C34 117.7(10) . . ?
C36 C35 C34 121.9(10) . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.5(13) . . ?
C73 C72 H72 120.3 . . ?
C39 C38 C43 117.4(12) . . ?
C39 C38 C37 118.3(11) . . ?
C43 C38 C37 124.2(12) . . ?
C65 C66 H66 117.1 . . ?
C67 C66 C65 125.7(10) . . ?
C67 C66 H66 117.1 . . ?
O14 C82 C83 116.2(10) . . ?
O14 C82 C81 123.9(10) . . ?
C81 C82 C83 119.9(10) . . ?
O6 C28 C27 121.5(10) . . ?
O6 C28 C23 121.0(9) . . ?
C27 C28 C23 117.5(11) . . ?
C68 C69 H69 118.7 . . ?
C68 C69 C70 122.6(12) . . ?
C70 C69 H69 118.7 . . ?
O15 C95 C94 115.6(9) . . ?
O15 C95 C96 123.7(10) . . ?
C96 C95 C94 120.7(10) . . ?
N4 C20 C21 114.3(9) . . ?
N4 C20 C19 123.7(9) . . ?
C19 C20 C21 122.0(9) . . ?
C80 C81 H81 117.8 . . ?
C82 C81 C80 124.5(11) . . ?
C82 C81 H81 117.8 . . ?
C41 C42 C43 121.1(13) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C34 C29 H29 119.5 . . ?
C30 C29 C34 121.0(12) . . ?
C30 C29 H29 119.5 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(11) . . ?
C12 C13 H13 120.1 . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.5(11) . . ?
C74 C75 H75 119.7 . . ?
C52 C51 H51 118.4 . . ?
C50 C51 C52 123.1(10) . . ?
C50 C51 H51 118.4 . . ?
C9 C8 H8 117.9 . . ?
N3 C8 C9 124.2(10) . . ?
N3 C8 H8 117.9 . . ?
C49 C48 H48 119.2 . . ?
C49 C48 C47 121.5(14) . . ?
C47 C48 H48 119.2 . . ?
O16 C97 C96 124.4(10) . . ?
O16 C97 C98 118.2(9) . . ?
C96 C97 C98 117.4(10) . . ?
C91 C92 H92 120.7 . . ?
C93 C92 H92 120.7 . . ?
C93 C92 C91 118.5(13) . . ?
C71 C70 H70 121.1 . . ?
C69 C70 C71 117.8(11) . . ?
C69 C70 H70 121.1 . . ?
C94 C89 H89 118.8 . . ?
C90 C89 C94 122.4(12) . . ?
C90 C89 H89 118.8 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.6(11) . . ?
C11 C12 H12 119.2 . . ?
C92 C91 H91 119.1 . . ?
C90 C91 C92 121.8(13) . . ?
C90 C91 H91 119.1 . . ?
C24 C23 C22 116.8(11) . . ?
C24 C23 C28 120.0(11) . . ?
C28 C23 C22 123.1(10) . . ?
O4 C15 C16 108.7(9) . . ?
O4 C15 H15A 109.9 . . ?
O4 C15 H15B 109.9 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C95 C96 C97 122.5(10) . . ?
C95 C96 H96A 106.7 . . ?
C95 C96 H96B 106.7 . . ?
C97 C96 H96A 106.7 . . ?
C97 C96 H96B 106.7 . . ?
H96A C96 H96B 106.6 . . ?
C79 C74 H74 119.0 . . ?
C75 C74 C79 122.1(11) . . ?
C75 C74 H74 119.0 . . ?
O1 C1 C2 111.0(10) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C6 C7 115.2(10) . . ?
N1 C6 C5 120.9(11) . . ?
C5 C6 C7 123.9(12) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(13) . . ?
C3 C4 H4 120.4 . . ?
C18 C17 C16 118.2(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 C6 119.0(14) . . ?
C4 C5 H5A 120.5 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.8(14) . . ?
C84 C85 H85 121.3 . . ?
C86 C85 C84 117.4(14) . . ?
C86 C85 H85 121.3 . . ?
C34 C33 H33 117.5 . . ?
C32 C33 C34 124.9(14) . . ?
C32 C33 H33 117.5 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.3(13) . . ?
C33 C32 H32 120.9 . . ?
N2 N3 Gd2 117.0(6) . . ?
C8 N3 Gd2 126.6(7) . . ?
C8 N3 N2 115.0(9) . . ?
C49 C44 H44 120.8 . . ?
C45 C44 C49 118.3(13) . . ?
C45 C44 H44 120.8 . . ?
C68 C73 C72 120.5(11) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C94 C93 H93 120.1 . . ?
C92 C93 C94 119.8(12) . . ?
C92 C93 H93 120.1 . . ?
C87 C86 C85 122.3(13) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.8(10) . . ?
C12 C11 H11 121.1 . . ?
C89 C90 C91 119.3(13) . . ?
C89 C90 H90 120.4 . . ?
C91 C90 H90 120.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(12) . . ?
C4 C3 H3 120.3 . . ?
O18 C105 H10A 109.5 . . ?
O18 C105 H10B 109.5 . . ?
O18 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.6(17) . . ?
C47 C46 H46 118.7 . . ?
C48 C47 H47 121.1 . . ?
C46 C47 C48 117.8(16) . . ?
C46 C47 H47 121.1 . . ?
O17 C104 H10D 109.5 . . ?
O17 C104 H10E 109.5 . . ?
O17 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C98 C97 116.3(7) . . ?
C99 C98 C103 120.0 . . ?
C103 C98 C97 123.5(7) . . ?
C102 C103 H103 120.0 . . ?
C98 C103 C102 120.0 . . ?
C98 C103 H103 120.0 . . ?
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
Gd2 O11 2.310(7) . ?
Gd2 O12 2.308(6) . ?
Gd2 O3 2.418(6) . ?
Gd2 O5 2.377(6) . ?
Gd2 O2 2.369(7) . ?
Gd2 N6 2.602(9) . ?
Gd2 O6 2.393(6) . ?
Gd2 N3 2.597(8) . ?
Gd3 O16 2.347(7) . ?
Gd3 O13 2.383(7) . ?
Gd3 O3 2.339(6) . ?
Gd3 O15 2.321(7) . ?
Gd3 O5 2.391(6) . ?
Gd3 O14 2.316(7) . ?
Gd3 O4 2.464(7) . ?
Gd3 N4 2.545(8) . ?
Gd1 O8 2.339(7) . ?
Gd1 O10 2.355(7) . ?
Gd1 O2 2.397(7) . ?
Gd1 O7 2.336(7) . ?
Gd1 O9 2.304(8) . ?
Gd1 N1 2.541(9) . ?
Gd1 O1 2.453(8) . ?
Gd1 O6 2.360(7) . ?
O8 C35 1.257(12) . ?
O11 C65 1.264(11) . ?
O16 C97 1.239(13) . ?
O12 C67 1.304(11) . ?
O13 C80 1.296(12) . ?
O10 C52 1.261(11) . ?
O3 C14 1.367(11) . ?
O15 C95 1.282(13) . ?
O5 C21 1.302(12) . ?
O2 C7 1.262(12) . ?
O14 C82 1.268(12) . ?
O7 C37 1.268(12) . ?
O9 C50 1.283(12) . ?
O4 C15 1.427(13) . ?
N4 C16 1.337(13) . ?
N4 C20 1.315(13) . ?
N5 H5 0.8800 . ?
N5 N6 1.416(11) . ?
N5 C21 1.298(13) . ?
N1 C2 1.336(14) . ?
N1 C6 1.333(15) . ?
O18 H18A 0.8400 . ?
O18 C105 1.480(17) . ?
N2 H2 0.8800 . ?
N2 C7 1.291(13) . ?
N2 N3 1.438(11) . ?
O17 H17A 0.8400 . ?
O17 C104 1.398(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.362(14) . ?
C59 C64 1.403(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(15) . ?
C62 C61 1.389(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(16) . ?
C76 C75 1.392(16) . ?
C94 C95 1.508(14) . ?
C94 C89 1.381(15) . ?
C94 C93 1.410(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(15) . ?
C56 H56 0.9500 . ?
C56 C55 1.366(18) . ?
C56 C57 1.359(18) . ?
C88 H88 0.9500 . ?
C88 C87 1.353(17) . ?
C88 C83 1.390(16) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(14) . ?
C65 C64 1.487(14) . ?
C65 C66 1.400(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.405(16) . ?
C53 C58 1.401(15) . ?
C53 C54 1.371(15) . ?
C53 C52 1.520(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(14) . ?
C87 H87 0.9500 . ?
C87 C86 1.35(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(15) . ?
C80 C79 1.474(15) . ?
C80 C81 1.402(15) . ?
C14 C9 1.425(15) . ?
C14 C13 1.377(14) . ?
C54 H54 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.344(17) . ?
C31 C32 1.36(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(18) . ?
C40 C39 1.432(17) . ?
O1 C1 1.383(15) . ?
N6 C22 1.259(13) . ?
C52 C51 1.397(14) . ?
O6 C28 1.342(12) . ?
C21 C20 1.509(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(15) . ?
C18 C17 1.343(17) . ?
C83 C84 1.404(16) . ?
C83 C82 1.500(15) . ?
C68 C67 1.487(13) . ?
C68 C69 1.368(15) . ?
C68 C73 1.399(15) . ?
C67 C66 1.389(15) . ?
C79 C78 1.403(15) . ?
C79 C74 1.418(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(16) . ?
C36 C35 1.445(16) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(14) . ?
C10 C11 1.386(16) . ?
C61 H61 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.355(19) . ?
C71 C70 1.402(18) . ?
C27 H27 0.9500 . ?
C27 C26 1.352(17) . ?
C27 C28 1.411(14) . ?
C9 C8 1.460(14) . ?
C16 C15 1.500(16) . ?
C16 C17 1.418(15) . ?
C2 C1 1.482(19) . ?
C2 C3 1.391(18) . ?
C49 C50 1.519(16) . ?
C49 C48 1.362(18) . ?
C49 C44 1.405(15) . ?
C34 C35 1.453(14) . ?
C34 C29 1.385(17) . ?
C34 C33 1.386(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.334(18) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(16) . ?
C24 C23 1.400(16) . ?
C43 H43 0.9500 . ?
C43 C38 1.415(15) . ?
C43 C42 1.381(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.366(18) . ?
C78 H78 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.399(14) . ?
C25 H25 0.9500 . ?
C7 C6 1.510(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.450(15) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(17) . ?
C50 C51 1.392(14) . ?
C57 H57 0.9500 . ?
C37 C38 1.485(16) . ?
C84 H84 0.9500 . ?
C84 C85 1.406(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.402(15) . ?
C66 H66 0.9500 . ?
C82 C81 1.397(15) . ?
C28 C23 1.413(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(15) . ?
C95 C96 1.427(15) . ?
C81 H81 0.9500 . ?
C42 H42 0.9500 . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.384(14) . ?
C75 H75 0.9500 . ?
C75 C74 1.352(15) . ?
C51 H51 0.9500 . ?
C8 H8 0.9500 . ?
C8 N3 1.251(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.38(2) . ?
C97 C96 1.427(15) . ?
C97 C98 1.502(12) . ?
C92 H92 0.9500 . ?
C92 C91 1.391(18) . ?
C92 C93 1.387(17) . ?
C70 H70 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.348(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(17) . ?
C91 H91 0.9500 . ?
C91 C90 1.359(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C74 H74 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C6 C5 1.399(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(17) . ?
C4 C3 1.38(2) . ?
C17 H17 0.9500 . ?
C5 H5A 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.390(19) . ?
C45 C46 1.35(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.356(19) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C73 H73 0.9500 . ?
C93 H93 0.9500 . ?
C86 H86 0.9500 . ?
C11 H11 0.9500 . ?
C90 H90 0.9500 . ?
C3 H3 0.9500 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C102 C103 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 C103 1.3900 . ?
C103 H103 0.9500 . ?
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
Gd2 O11 C65 C64 -176.9(6) . . . . ?
Gd2 O11 C65 C66 5.6(16) . . . . ?
Gd2 O12 C67 C68 -158.4(7) . . . . ?
Gd2 O12 C67 C66 23.1(15) . . . . ?
Gd2 O3 C14 C9 58.9(10) . . . . ?
Gd2 O3 C14 C13 -120.6(8) . . . . ?
Gd2 O5 C21 N5 8.0(14) . . . . ?
Gd2 O5 C21 C20 -174.9(6) . . . . ?
Gd2 O2 C7 N2 9.8(15) . . . . ?
Gd2 O2 C7 C6 -172.2(7) . . . . ?
Gd2 N6 C22 C23 -13.0(15) . . . . ?
Gd2 O6 C28 C27 -124.0(9) . . . . ?
Gd2 O6 C28 C23 58.8(12) . . . . ?
Gd3 O16 C97 C96 3.3(18) . . . . ?
Gd3 O16 C97 C98 -175.9(7) . . . . ?
Gd3 O13 C80 C79 -172.5(6) . . . . ?
Gd3 O13 C80 C81 10.4(16) . . . . ?
Gd3 O3 C14 C9 -95.7(9) . . . . ?
Gd3 O3 C14 C13 84.8(10) . . . . ?
Gd3 O15 C95 C94 -178.0(7) . . . . ?
Gd3 O15 C95 C96 2.9(17) . . . . ?
Gd3 O5 C21 N5 -144.4(8) . . . . ?
Gd3 O5 C21 C20 32.6(11) . . . . ?
Gd3 O14 C82 C83 146.1(7) . . . . ?
Gd3 O14 C82 C81 -31.6(16) . . . . ?
Gd3 O4 C15 C16 12.9(15) . . . . ?
Gd3 N4 C16 C15 -2.3(15) . . . . ?
Gd3 N4 C16 C17 -179.6(9) . . . . ?
Gd3 N4 C20 C21 -0.3(12) . . . . ?
Gd3 N4 C20 C19 -179.8(9) . . . . ?
Gd1 O8 C35 C36 15.7(18) . . . . ?
Gd1 O8 C35 C34 -164.4(8) . . . . ?
Gd1 O10 C52 C53 -179.8(7) . . . . ?
Gd1 O10 C52 C51 -2.7(17) . . . . ?
Gd1 O2 C7 N2 -147.4(9) . . . . ?
Gd1 O2 C7 C6 30.7(12) . . . . ?
Gd1 O7 C37 C36 -0.6(19) . . . . ?
Gd1 O7 C37 C38 178.5(8) . . . . ?
Gd1 O9 C50 C49 175.6(8) . . . . ?
Gd1 O9 C50 C51 -3.8(18) . . . . ?
Gd1 N1 C2 C1 -4.0(14) . . . . ?
Gd1 N1 C2 C3 172.1(9) . . . . ?
Gd1 N1 C6 C7 5.2(12) . . . . ?
Gd1 N1 C6 C5 -174.9(10) . . . . ?
Gd1 O1 C1 C2 14.7(15) . . . . ?
Gd1 O6 C28 C27 87.7(11) . . . . ?
Gd1 O6 C28 C23 -89.5(11) . . . . ?
O11 C65 C64 C59 -2.8(14) . . . . ?
O11 C65 C64 C63 178.3(10) . . . . ?
O11 C65 C66 C67 -8.9(18) . . . . ?
O16 C97 C96 C95 -0.1(18) . . . . ?
O16 C97 C98 C99 7.7(14) . . . . ?
O16 C97 C98 C103 -177.6(9) . . . . ?
O12 C67 C66 C65 -5.0(18) . . . . ?
O13 C80 C79 C78 -160.9(10) . . . . ?
O13 C80 C79 C74 17.0(14) . . . . ?
O13 C80 C81 C82 4.3(17) . . . . ?
O10 C52 C51 C50 -1.1(17) . . . . ?
O3 C14 C9 C10 179.8(8) . . . . ?
O3 C14 C9 C8 0.5(14) . . . . ?
O3 C14 C13 C12 179.8(9) . . . . ?
O15 C95 C96 C97 -2.8(17) . . . . ?
O5 C21 C20 N4 -20.0(13) . . . . ?
O5 C21 C20 C19 159.5(10) . . . . ?
O2 C7 C6 N1 -22.6(14) . . . . ?
O2 C7 C6 C5 157.5(12) . . . . ?
O14 C82 C81 C80 5.3(18) . . . . ?
O7 C37 C38 C39 -29.4(15) . . . . ?
O7 C37 C38 C43 146.3(11) . . . . ?
O9 C50 C51 C52 4.1(18) . . . . ?
N4 C16 C15 O4 -6.0(16) . . . . ?
N4 C16 C17 C18 -3.0(19) . . . . ?
N5 N6 C22 C23 179.2(9) . . . . ?
N5 C21 C20 N4 157.2(10) . . . . ?
N5 C21 C20 C19 -23.3(16) . . . . ?
N1 C2 C1 O1 -6.0(15) . . . . ?
N1 C2 C3 C4 2.1(19) . . . . ?
N1 C6 C5 C4 3(2) . . . . ?
N2 C7 C6 N1 155.7(10) . . . . ?
N2 C7 C6 C5 -24.2(17) . . . . ?
C59 C60 C61 C62 -4.6(18) . . . . ?
C62 C63 C64 C59 -0.4(17) . . . . ?
C62 C63 C64 C65 178.6(11) . . . . ?
C76 C77 C78 C79 -1.8(17) . . . . ?
C76 C75 C74 C79 0.4(18) . . . . ?
C94 C95 C96 C97 178.2(10) . . . . ?
C94 C89 C90 C91 1(2) . . . . ?
C60 C59 C64 C65 -178.9(10) . . . . ?
C60 C59 C64 C63 0.2(16) . . . . ?
C56 C55 C54 C53 -1.1(19) . . . . ?
C88 C87 C86 C85 2(2) . . . . ?
C88 C83 C84 C85 1.9(17) . . . . ?
C88 C83 C82 O14 173.0(10) . . . . ?
C88 C83 C82 C81 -9.3(17) . . . . ?
C55 C56 C57 C58 3(2) . . . . ?
C77 C76 C75 C74 -2.6(19) . . . . ?
C53 C58 C57 C56 -2(2) . . . . ?
C53 C52 C51 C50 175.8(10) . . . . ?
C63 C62 C61 C60 4.3(18) . . . . ?
C87 C88 C83 C84 -0.8(18) . . . . ?
C87 C88 C83 C82 179.0(12) . . . . ?
C58 C53 C54 C55 2.0(17) . . . . ?
C58 C53 C52 O10 5.5(14) . . . . ?
C58 C53 C52 C51 -171.6(10) . . . . ?
C80 C79 C78 C77 177.5(10) . . . . ?
C80 C79 C74 C75 -176.8(10) . . . . ?
C14 C9 C8 N3 -22.0(16) . . . . ?
C14 C13 C12 C11 -1.3(16) . . . . ?
C54 C53 C58 C57 -0.7(17) . . . . ?
C54 C53 C52 O10 -176.9(10) . . . . ?
C54 C53 C52 C51 6.0(16) . . . . ?
C31 C30 C29 C34 -1(2) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C40 C39 C38 C43 -0.4(17) . . . . ?
C40 C39 C38 C37 175.6(11) . . . . ?
N6 N5 C21 O5 -2.2(14) . . . . ?
N6 N5 C21 C20 -179.1(8) . . . . ?
N6 C22 C23 C24 161.2(11) . . . . ?
N6 C22 C23 C28 -21.3(17) . . . . ?
C64 C59 C60 C61 2.3(17) . . . . ?
C64 C65 C66 C67 173.7(10) . . . . ?
C52 C53 C58 C57 177.0(11) . . . . ?
C52 C53 C54 C55 -175.5(10) . . . . ?
O6 C28 C23 C24 176.4(10) . . . . ?
O6 C28 C23 C22 -1.0(16) . . . . ?
C21 N5 N6 Gd2 -3.8(10) . . . . ?
C21 N5 N6 C22 165.3(9) . . . . ?
C18 C19 C20 N4 1.3(18) . . . . ?
C18 C19 C20 C21 -178.1(11) . . . . ?
C83 C88 C87 C86 -1(2) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C83 C82 C81 C80 -172.3(10) . . . . ?
C68 C67 C66 C65 176.6(10) . . . . ?
C68 C69 C70 C71 -2.1(19) . . . . ?
C67 C68 C69 C70 -177.8(10) . . . . ?
C67 C68 C73 C72 179.2(11) . . . . ?
C79 C80 C81 C82 -172.7(10) . . . . ?
C36 C37 C38 C39 149.7(11) . . . . ?
C36 C37 C38 C43 -34.5(16) . . . . ?
C10 C9 C8 N3 158.7(10) . . . . ?
C61 C62 C63 C64 -1.9(18) . . . . ?
C71 C72 C73 C68 -1(2) . . . . ?
C27 C26 C25 C24 -2(2) . . . . ?
C27 C28 C23 C24 -0.9(16) . . . . ?
C27 C28 C23 C22 -178.3(10) . . . . ?
C9 C14 C13 C12 0.3(15) . . . . ?
C9 C10 C11 C12 -3.2(16) . . . . ?
C9 C8 N3 Gd2 -15.2(15) . . . . ?
C9 C8 N3 N2 178.6(9) . . . . ?
C16 N4 C20 C21 177.0(10) . . . . ?
C16 N4 C20 C19 -2.4(17) . . . . ?
C2 N1 C6 C7 179.8(9) . . . . ?
C2 N1 C6 C5 -0.3(17) . . . . ?
C49 C50 C51 C52 -175.3(10) . . . . ?
C49 C48 C47 C46 5(3) . . . . ?
C34 C33 C32 C31 -8(3) . . . . ?
C41 C40 C39 C38 -2.1(19) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
C26 C27 C28 O6 -179.5(11) . . . . ?
C26 C27 C28 C23 -2.2(17) . . . . ?
C78 C79 C74 C75 1.1(16) . . . . ?
C19 C18 C17 C16 2(2) . . . . ?
C25 C24 C23 C22 -179.6(11) . . . . ?
C25 C24 C23 C28 2.8(17) . . . . ?
C7 N2 N3 Gd2 -4.8(10) . . . . ?
C7 N2 N3 C8 162.8(9) . . . . ?
C7 C6 C5 C4 -177.1(12) . . . . ?
C30 C31 C32 C33 7(3) . . . . ?
C50 C49 C48 C47 175.5(14) . . . . ?
C50 C49 C44 C45 -179.7(12) . . . . ?
C57 C56 C55 C54 -1(2) . . . . ?
C37 C36 C35 O8 -0.4(17) . . . . ?
C37 C36 C35 C34 179.7(11) . . . . ?
C84 C83 C82 O14 -7.2(14) . . . . ?
C84 C83 C82 C81 170.5(10) . . . . ?
C84 C85 C86 C87 0(2) . . . . ?
C35 C36 C37 O7 -6.2(18) . . . . ?
C35 C36 C37 C38 174.6(10) . . . . ?
C35 C34 C29 C30 -176.2(11) . . . . ?
C35 C34 C33 C32 -179.2(14) . . . . ?
C72 C71 C70 C69 1(2) . . . . ?
C38 C43 C42 C41 -2.5(18) . . . . ?
C66 C65 C64 C59 174.9(10) . . . . ?
C66 C65 C64 C63 -4.1(17) . . . . ?
C82 C83 C84 C85 -178.0(11) . . . . ?
C28 C27 C26 C25 3(2) . . . . ?
C69 C68 C67 O12 157.4(10) . . . . ?
C69 C68 C67 C66 -24.1(16) . . . . ?
C69 C68 C73 C72 -0.4(17) . . . . ?
C95 C94 C89 C90 178.2(12) . . . . ?
C95 C94 C93 C92 -179.9(12) . . . . ?
C20 N4 C16 C15 -179.5(11) . . . . ?
C20 N4 C16 C17 3.2(17) . . . . ?
C81 C80 C79 C78 16.3(16) . . . . ?
C81 C80 C79 C74 -165.9(10) . . . . ?
C42 C43 C38 C39 2.7(16) . . . . ?
C42 C43 C38 C37 -173.1(11) . . . . ?
C29 C34 C35 O8 17.9(16) . . . . ?
C29 C34 C35 C36 -162.2(11) . . . . ?
C29 C34 C33 C32 4(2) . . . . ?
C13 C14 C9 C10 -0.7(14) . . . . ?
C13 C14 C9 C8 -180.0(10) . . . . ?
C13 C12 C11 C10 2.6(16) . . . . ?
C75 C76 C77 C78 3.3(18) . . . . ?
C48 C49 C50 O9 -148.8(13) . . . . ?
C48 C49 C50 C51 30.7(19) . . . . ?
C48 C49 C44 C45 -4(2) . . . . ?
C97 C98 C103 C102 -174.5(11) . . . . ?
C92 C91 C90 C89 1(2) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C89 C94 C95 O15 26.7(15) . . . . ?
C89 C94 C95 C96 -154.2(11) . . . . ?
C89 C94 C93 C92 -0.1(19) . . . . ?
C91 C92 C93 C94 2(2) . . . . ?
C23 C24 C25 C26 -1.6(19) . . . . ?
C15 C16 C17 C18 179.8(13) . . . . ?
C96 C97 C98 C99 -171.6(9) . . . . ?
C96 C97 C98 C103 3.1(14) . . . . ?
C74 C79 C78 C77 -0.4(16) . . . . ?
C1 C2 C3 C4 177.9(13) . . . . ?
C6 N1 C2 C1 -178.4(11) . . . . ?
C6 N1 C2 C3 -2.3(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C17 C16 C15 O4 171.3(11) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C45 C46 C47 C48 -7(3) . . . . ?
C33 C34 C35 O8 -158.5(12) . . . . ?
C33 C34 C35 C36 21.3(18) . . . . ?
C33 C34 C29 C30 0.7(18) . . . . ?
C32 C31 C30 C29 -3(2) . . . . ?
N3 N2 C7 O2 -2.6(15) . . . . ?
N3 N2 C7 C6 179.5(9) . . . . ?
C44 C49 C50 O9 26.9(17) . . . . ?
C44 C49 C50 C51 -153.6(12) . . . . ?
C44 C49 C48 C47 0(2) . . . . ?
C44 C45 C46 C47 3(3) . . . . ?
C73 C68 C67 O12 -22.1(14) . . . . ?
C73 C68 C67 C66 156.4(11) . . . . ?
C73 C68 C69 C70 1.8(17) . . . . ?
C93 C94 C95 O15 -153.4(11) . . . . ?
C93 C94 C95 C96 25.7(16) . . . . ?
C93 C94 C89 C90 -1.6(19) . . . . ?
C93 C92 C91 C90 -2(2) . . . . ?
C11 C10 C9 C14 2.2(15) . . . . ?
C11 C10 C9 C8 -178.5(10) . . . . ?
C3 C2 C1 O1 178.0(11) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C46 C45 C44 C49 3(2) . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C101 C100 C99 C98 0.0 . . . . ?
C100 C99 C98 C97 174.9(10) . . . . ?
C100 C99 C98 C103 0.0 . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C98 C97 C96 C95 179.2(10) . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
