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#$Date: 2019-11-23 03:36:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346853.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_4346853
loop_
_publ_author_name
'Yadav, Munendra'
'Bhunia, Asamanjoy'
'Jana, Salil K.'
'Roesky, Peter W.'
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT)
      Institut fuer Anorganische Chemie
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Manganese- and Lanthanide-Based 1D Chiral Coordination Polymers as an
 Enantioselective Catalyst for Sulfoxidation.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2701
_journal_page_last               2708
_journal_paper_doi               10.1021/acs.inorgchem.5b02234
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C62 H82 Cl2 Gd2 Mn2 N12 O26, (H2O)'
_chemical_formula_sum            'C62 H84 Cl2 Gd2 Mn2 N12 O27'
_chemical_formula_weight         1924.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.393(7)
_cell_length_b                   10.749(2)
_cell_length_c                   25.390(5)
_cell_measurement_reflns_used    100865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.73
_cell_volume                     8058(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            138229
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_min         1.733
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.139
_refine_diff_density_max         2.497
_refine_diff_density_min         -2.014
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Flack x determined using 7680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.043(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         21739
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0642
_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)+(0.1082P)²+27.6805P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                18721
_reflns_number_total             21739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02234_si_005.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346853
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.01242(2) 1.02526(5) 0.82019(2) 0.04470(15) Uani 1 1 d . . . . .
Gd2 Gd 0.99169(2) 0.81225(5) 0.67388(2) 0.04030(14) Uani 1 1 d . . . . .
Mn1 Mn 1.16537(6) 0.60883(18) 1.07585(7) 0.0417(4) Uani 1 1 d . . . . .
Mn2 Mn 0.81815(7) 1.17897(17) 0.41806(7) 0.0453(4) Uani 1 1 d . . . . .
Cl1 Cl 1.11370(16) 0.4135(5) 1.0425(2) 0.0899(13) Uani 1 1 d . . . . .
Cl2 Cl 0.75471(11) 1.0324(3) 0.41932(14) 0.0562(7) Uani 1 1 d . . . . .
O1 O 1.0566(4) 0.7591(10) 1.2825(5) 0.060(3) Uani 1 1 d . . . . .
O2 O 1.0513(3) 0.8935(10) 1.2142(5) 0.060(3) Uani 1 1 d . . . . .
O3 O 1.1323(3) 0.6883(9) 1.1121(4) 0.054(2) Uani 1 1 d . . . . .
O4 O 1.1358(3) 0.6951(8) 1.0057(3) 0.0433(17) Uani 1 1 d . . . . .
O5 O 1.0447(3) 0.6875(10) 0.7495(4) 0.053(2) Uani 1 1 d . . . . .
O6 O 1.0358(3) 0.8288(10) 0.8068(4) 0.057(2) Uani 1 1 d . . . . .
O7 O 0.9587(3) 1.1473(10) 0.7469(4) 0.064(3) Uani 1 1 d . . . . .
O8 O 0.9679(3) 1.0041(9) 0.6903(5) 0.062(3) Uani 1 1 d . . . . .
O9 O 0.8611(3) 1.1285(8) 0.4916(3) 0.048(2) Uani 1 1 d . . . . .
O10 O 0.8410(4) 1.0740(8) 0.3759(4) 0.058(2) Uani 1 1 d . . . . .
O11 O 0.9438(3) 0.9330(10) 0.2884(4) 0.055(2) Uani 1 1 d . . . . .
O12 O 0.9367(3) 1.0748(10) 0.2209(4) 0.057(2) Uani 1 1 d . . . . .
O13 O 0.8700(5) 1.3257(16) 0.4112(6) 0.096(4) Uiso 1 1 d . . . . .
O14 O 0.9284(13) 1.435(4) 0.4383(15) 0.227(14) Uiso 1 1 d . . . . .
O15 O 0.8704(9) 1.487(3) 0.4525(11) 0.169(9) Uiso 1 1 d . . . . .
O16 O 1.2174(4) 0.7687(10) 1.1206(4) 0.065(3) Uani 1 1 d . . . . .
O17 O 1.2554(5) 0.9330(12) 1.1274(7) 0.096(4) Uani 1 1 d . . . . .
O18 O 1.2481(5) 0.7985(15) 1.0612(7) 0.095(4) Uani 1 1 d . . . . .
O19 O 0.9198(3) 0.8187(12) 0.5947(5) 0.080(3) Uani 1 1 d . . . . .
O20 O 0.9767(3) 0.5982(11) 0.6427(4) 0.061(2) Uani 1 1 d . . . . .
O23 O 1.0297(4) 1.2360(11) 0.8496(5) 0.078(4) Uani 1 1 d . . . . .
O24 O 1.0819(3) 1.0154(10) 0.9025(4) 0.063(3) Uani 1 1 d . . . . .
N1 N 1.2033(3) 0.5147(9) 1.1473(3) 0.0381(17) Uani 1 1 d . . . . .
N2 N 1.2084(3) 0.5335(10) 1.0468(4) 0.0367(17) Uani 1 1 d . . . . .
N3 N 0.7947(3) 1.3141(9) 0.4523(3) 0.0326(15) Uani 1 1 d . . . . .
N4 N 0.7752(3) 1.2533(9) 0.3446(4) 0.043(2) Uani 1 1 d . . . . .
N5 N 0.8858(3) 1.4008(9) 0.4308(4) 0.0423(19) Uiso 1 1 d . . . . .
N6 N 1.2406(3) 0.8306(10) 1.1019(4) 0.044(2) Uani 1 1 d . . . . .
N7 N 0.8539(4) 0.7423(10) 0.5320(5) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.9995(4) 0.3959(13) 0.6351(7) 0.073(4) Uani 1 1 d . . . . .
N10 N 1.0045(5) 1.4216(13) 0.8627(8) 0.083(5) Uani 1 1 d . . . . .
N11 N 1.1458(3) 1.1039(10) 0.9692(4) 0.046(2) Uani 1 1 d . . . . .
C1 C 1.0666(4) 0.7957(13) 1.2433(6) 0.050(3) Uani 1 1 d . . . . .
C2 C 1.1016(4) 0.7232(12) 1.2312(5) 0.048(3) Uani 1 1 d . . . . .
C3 C 1.1310(5) 0.6418(12) 1.2720(6) 0.055(3) Uani 1 1 d . . . . .
H3 H 1.1291 0.6294 1.3080 0.067 Uiso 1 1 calc R U . . .
C4 C 1.1628(5) 0.5799(12) 1.2594(5) 0.050(3) Uani 1 1 d . . . . .
H4 H 1.1840 0.5275 1.2879 0.060 Uiso 1 1 calc R U . . .
C5 C 1.1651(4) 0.5921(11) 1.2044(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 1.1335(4) 0.6708(12) 1.1629(5) 0.044(2) Uani 1 1 d . . . . .
C7 C 1.1031(4) 0.7373(13) 1.1782(5) 0.050(3) Uani 1 1 d . . . . .
H7 H 1.0828 0.7940 1.1512 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1987(4) 0.5207(12) 1.1955(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 1.2192 0.4741 1.2273 0.051 Uiso 1 1 calc R U . . .
C9 C 1.2360(4) 0.4302(11) 1.1384(5) 0.042(2) Uani 1 1 d . . . . .
H9 H 1.2204 0.3499 1.1221 0.051 Uiso 1 1 calc R U . . .
C10 C 1.2789(4) 0.4022(17) 1.1938(5) 0.059(4) Uani 1 1 d . . . . .
H10A H 1.2953 0.4805 1.2103 0.071 Uiso 1 1 calc R U . . .
H10B H 1.2704 0.3624 1.2230 0.071 Uiso 1 1 calc R U . . .
C11 C 1.3094(5) 0.315(2) 1.1777(5) 0.069(4) Uani 1 1 d . . . . .
H11A H 1.2931 0.2360 1.1622 0.083 Uiso 1 1 calc R U . . .
H11B H 1.3370 0.2951 1.2127 0.083 Uiso 1 1 calc R U . . .
C12 C 1.3228(4) 0.3765(14) 1.1322(5) 0.052(3) Uani 1 1 d . . . . .
H12A H 1.3396 0.4544 1.1479 0.063 Uiso 1 1 calc R U . . .
H12B H 1.3427 0.3200 1.1224 0.063 Uiso 1 1 calc R U . . .
C13 C 1.2805(4) 0.4049(12) 1.0782(4) 0.041(2) Uani 1 1 d . . . . .
H13A H 1.2641 0.3268 1.0615 0.049 Uiso 1 1 calc R U . . .
H13B H 1.2889 0.4453 1.0489 0.049 Uiso 1 1 calc R U . . .
C14 C 1.2502(3) 0.4910(10) 1.0943(4) 0.037(2) Uani 1 1 d . . . . .
H14 H 1.2684 0.5665 1.1128 0.045 Uiso 1 1 calc R U . . .
C15 C 1.1989(3) 0.5132(9) 0.9929(4) 0.0311(18) Uani 1 1 d . . . . .
H15 H 1.2189 0.4623 0.9836 0.037 Uiso 1 1 calc R U . . .
C16 C 1.1591(4) 0.5643(10) 0.9455(4) 0.037(2) Uani 1 1 d . . . . .
C17 C 1.1308(3) 0.6512(10) 0.9541(4) 0.034(2) Uani 1 1 d . . . . .
C18 C 1.0963(3) 0.7067(9) 0.9053(4) 0.0335(19) Uani 1 1 d . . . . .
H18 H 1.0782 0.7712 0.9101 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0892(3) 0.6669(10) 0.8508(4) 0.035(2) Uani 1 1 d . . . . .
C20 C 1.1162(4) 0.5760(10) 0.8420(4) 0.038(2) Uani 1 1 d . . . . .
H20 H 1.1106 0.5484 0.8041 0.046 Uiso 1 1 calc R U . . .
C21 C 1.1515(4) 0.5266(13) 0.8901(4) 0.042(2) Uani 1 1 d . . . . .
H21 H 1.1708 0.4660 0.8848 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0540(4) 0.7310(13) 0.7988(5) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.9493(4) 1.1012(12) 0.6977(5) 0.049(3) Uani 1 1 d . . . . .
C24 C 0.9133(4) 1.1662(11) 0.6468(5) 0.043(2) Uani 1 1 d . . . . .
C25 C 0.9039(4) 1.1224(11) 0.5917(5) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.9217 1.0566 0.5871 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8686(4) 1.1725(9) 0.5423(4) 0.0339(19) Uani 1 1 d . . . . .
C27 C 0.8430(3) 1.2752(8) 0.5523(4) 0.0321(19) Uani 1 1 d . . . . .
C28 C 0.8539(4) 1.3171(12) 0.6082(4) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.8371 1.3839 0.6142 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8886(4) 1.2645(11) 0.6553(5) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.8955 1.2948 0.6931 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8073(4) 1.3367(9) 0.5065(4) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.7914 1.3998 0.5167 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7611(3) 1.3965(9) 0.4077(4) 0.0332(18) Uani 1 1 d . . . . .
H31 H 0.7783 1.4647 0.3988 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7260(4) 1.4560(12) 0.4250(4) 0.042(2) Uani 1 1 d . . . . .
H32A H 0.7410 1.5101 0.4592 0.050 Uiso 1 1 calc R U . . .
H32B H 0.7088 1.3909 0.4351 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6940(4) 1.5327(12) 0.3739(4) 0.048(3) Uani 1 1 d . . . . .
H33A H 0.6703 1.5697 0.3842 0.057 Uiso 1 1 calc R U . . .
H33B H 0.7113 1.6018 0.3668 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6718(4) 1.4594(13) 0.3197(5) 0.050(3) Uani 1 1 d . . . . .
H34A H 0.6524 1.5149 0.2881 0.061 Uiso 1 1 calc R U . . .
H34B H 0.6522 1.3947 0.3252 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7070(4) 1.3986(12) 0.3034(4) 0.047(3) Uani 1 1 d . . . . .
H35A H 0.7250 1.4634 0.2947 0.057 Uiso 1 1 calc R U . . .
H35B H 0.6918 1.3473 0.2683 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7380(3) 1.3174(10) 0.3527(4) 0.0379(19) Uani 1 1 d . . . . .
H36 H 0.7190 1.2530 0.3606 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7804(5) 1.2570(12) 0.2969(5) 0.050(3) Uani 1 1 d . . . . .
H37 H 0.7582 1.2999 0.2652 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8168(5) 1.2017(15) 0.2886(5) 0.058(3) Uani 1 1 d . . . . .
C39 C 0.8246(5) 1.2264(17) 0.2401(5) 0.062(4) Uani 1 1 d . . . . .
H39 H 0.8047 1.2821 0.2121 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8588(5) 1.1766(17) 0.2299(5) 0.063(4) Uani 1 1 d . . . . .
H40 H 0.8639 1.2021 0.1972 0.076 Uiso 1 1 calc R U . . .
C41 C 0.8868(5) 1.0872(13) 0.2678(5) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.8800(5) 1.0554(13) 0.3158(6) 0.056(3) Uani 1 1 d . . . . .
H42 H 0.8990 0.9939 0.3411 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8460(5) 1.1099(12) 0.3295(5) 0.053(3) Uani 1 1 d . . . . .
C44 C 0.9253(4) 1.0278(16) 0.2583(5) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.8828(4) 0.8263(10) 0.5530(5) 0.049(3) Uani 1 1 d . . . . .
C46 C 0.8112(6) 0.7446(18) 0.4827(8) 0.094(7) Uani 1 1 d . . . . .
C47 C 0.8599(5) 0.6143(17) 0.5673(7) 0.070(4) Uani 1 1 d . . . . .
C48 C 0.9998(6) 0.4973(17) 0.6624(9) 0.086(5) Uani 1 1 d . . . . .
C49 C 0.9701(10) 0.391(3) 0.5708(11) 0.127(10) Uani 1 1 d . . . . .
C50 C 1.0307(10) 0.2921(18) 0.6584(14) 0.126(10) Uani 1 1 d . . . . .
C54 C 1.0331(8) 1.341(2) 0.8762(10) 0.097(6) Uiso 1 1 d . . . . .
C55 C 0.967(2) 1.438(7) 0.813(3) 0.26(3) Uiso 1 1 d . . . . .
C56 C 1.0038(14) 1.530(4) 0.8932(19) 0.170(14) Uiso 1 1 d . . . . .
C57 C 1.1125(9) 1.086(2) 0.9218(11) 0.102(6) Uiso 1 1 d . . . . .
C58 C 1.167(2) 1.199(6) 0.960(3) 0.23(2) Uiso 1 1 d . . . . .
C59 C 1.1827(15) 1.113(4) 1.0268(18) 0.173(15) Uiso 1 1 d . . . . .
O21A O 0.9867(8) 0.939(2) 0.5885(9) 0.065(5) Uiso 0.5 1 d . . P A 1
O22A O 1.0142(9) 0.805(3) 0.5988(11) 0.084(6) Uiso 0.5 1 d . . P A 2
O25A O 0.9888(8) 1.064(2) 0.8935(11) 0.075(6) Uiso 0.5 1 d . . P B 1
O26A O 1.0087(9) 0.911(3) 0.9087(11) 0.081(7) Uiso 0.5 1 d . . P B 2
N9A N 1.0068(10) 1.054(3) 0.5271(12) 0.070(7) Uiso 0.5 1 d . . P A 1
N12A N 0.9855(14) 1.145(4) 0.9714(16) 0.099(10) Uiso 0.5 1 d . . P B 1
C51A C 1.0144(12) 0.976(3) 0.5737(15) 0.070(8) Uiso 0.5 1 d . . P A 1
C52A C 0.9560(15) 1.060(4) 0.486(2) 0.083(11) Uiso 0.5 1 d . . P A 1
C53A C 1.0393(13) 1.096(4) 0.5279(17) 0.071(9) Uiso 0.5 1 d . . P A 1
C60A C 1.0068(15) 1.106(4) 0.9415(19) 0.089(10) Uiso 0.5 1 d . . P B 1
C61A C 1.024(4) 1.232(12) 0.986(6) 0.25(6) Uiso 0.5 1 d . . P B 1
C62A C 0.9433(18) 1.106(5) 0.961(2) 0.107(14) Uiso 0.5 1 d . . P B 1
O21B O 1.0500(8) 0.747(2) 0.6402(10) 0.067(5) Uiso 0.5 1 d . . P A 1
O25B O 0.9504(8) 1.115(3) 0.8434(11) 0.079(6) Uiso 0.5 1 d D . P B 1
N9B N 1.123(2) 0.624(6) 0.685(3) 0.145(18) Uiso 0.5 1 d . . P A 1
N12B N 0.8709(9) 1.141(3) 0.8236(13) 0.078(7) Uiso 0.5 1 d D . P B 1
C51B C 1.0883(16) 0.689(4) 0.6710(19) 0.090(11) Uiso 0.5 1 d . . P A 1
C52B C 1.1239(19) 0.703(5) 0.646(2) 0.111(15) Uiso 0.5 1 d . . P A 1
C53B C 1.1579(15) 0.620(4) 0.6902(17) 0.081(9) Uiso 0.5 1 d . . P A 1
C60B C 0.9089(9) 1.107(4) 0.8273(19) 0.092(11) Uiso 0.5 1 d D . P B 1
C61B C 0.8369(17) 1.219(5) 0.785(2) 0.126(18) Uiso 0.5 1 d D . P B 1
C62B C 0.8279(13) 1.098(5) 0.823(2) 0.102(13) Uiso 0.5 1 d D . P B 1
O27B O 0.9621(16) 0.749(5) 0.992(2) 0.148(15) Uiso 0.5 1 d . . P C 1
O27A O 1.1836(15) 0.690(4) 0.6795(18) 0.137(13) Uiso 0.5 1 d . . P D 2
O26B O 0.9943(7) 0.822(2) 0.9751(8) 0.063(4) Uiso 0.5 1 d . . P E 2
O22B O 1.007(2) 0.628(5) 0.520(2) 0.18(2) Uiso 0.5 1 d . . P F 2
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Gd1 O25A 121.1(7) . .
O6 Gd1 O12 79.0(4) . 2_756
O25A Gd1 O12 147.0(7) . 2_756
O6 Gd1 O2 71.7(3) . 2_757
O25A Gd1 O2 83.0(7) . 2_757
O12 Gd1 O2 129.8(4) 2_756 2_757
O6 Gd1 O7 124.9(4) . .
O25A Gd1 O7 98.8(7) . .
O12 Gd1 O7 87.1(4) 2_756 .
O2 Gd1 O7 78.0(3) 2_757 .
O6 Gd1 O24 80.7(4) . .
O25A Gd1 O24 78.9(7) . .
O12 Gd1 O24 79.3(4) 2_756 .
O2 Gd1 O24 132.2(3) 2_757 .
O7 Gd1 O24 148.2(4) . .
O6 Gd1 O23 149.9(4) . .
O25A Gd1 O23 72.0(7) . .
O12 Gd1 O23 78.8(4) 2_756 .
O2 Gd1 O23 138.3(4) 2_757 .
O7 Gd1 O23 73.7(4) . .
O24 Gd1 O23 75.5(4) . .
O6 Gd1 O25B 136.7(7) . .
O25A Gd1 O25B 35.2(8) . .
O12 Gd1 O25B 142.6(7) 2_756 .
O2 Gd1 O25B 69.8(6) 2_757 .
O7 Gd1 O25B 64.4(7) . .
O24 Gd1 O25B 111.9(6) . .
O23 Gd1 O25B 70.6(7) . .
O6 Gd1 O26A 80.3(7) . .
O12 Gd1 O26A 141.3(6) 2_756 .
O2 Gd1 O26A 72.0(6) 2_757 .
O7 Gd1 O26A 131.4(6) . .
O24 Gd1 O26A 65.3(6) . .
O23 Gd1 O26A 105.4(7) . .
O8 Gd2 O22A 115.0(8) . .
O8 Gd2 O11 74.6(4) . 2_756
O22A Gd2 O11 79.7(7) . 2_756
O8 Gd2 O1 78.0(3) . 2_757
O22A Gd2 O1 152.6(8) . 2_757
O11 Gd2 O1 127.7(4) 2_756 2_757
O8 Gd2 O19 80.9(4) . .
O22A Gd2 O19 80.5(7) . .
O11 Gd2 O19 137.9(4) 2_756 .
O1 Gd2 O19 78.0(4) 2_757 .
O8 Gd2 O5 122.8(4) . .
O22A Gd2 O5 106.2(7) . .
O11 Gd2 O5 75.7(4) 2_756 .
O1 Gd2 O5 83.2(3) 2_757 .
O19 Gd2 O5 145.9(4) . .
O8 Gd2 O20 151.2(3) . .
O22A Gd2 O20 77.7(8) . .
O11 Gd2 O20 134.2(3) 2_756 .
O1 Gd2 O20 80.7(4) 2_757 .
O19 Gd2 O20 75.8(4) . .
O5 Gd2 O20 73.2(3) . .
O8 Gd2 O21B 132.7(6) . .
O11 Gd2 O21B 67.2(6) 2_756 .
O1 Gd2 O21B 148.5(6) 2_757 .
O19 Gd2 O21B 109.8(6) . .
O5 Gd2 O21B 73.8(6) . .
O20 Gd2 O21B 72.3(6) . .
O8 Gd2 O21A 76.2(6) . .
O11 Gd2 O21A 77.2(6) 2_756 .
O1 Gd2 O21A 136.6(6) 2_757 .
O19 Gd2 O21A 63.9(6) . .
O5 Gd2 O21A 140.2(6) . .
O20 Gd2 O21A 107.6(6) . .
O21B Gd2 O21A 69.1(7) . .
O3 Mn1 O4 93.9(3) . .
O3 Mn1 N2 171.8(4) . .
O4 Mn1 N2 90.7(4) . .
O3 Mn1 N1 92.8(4) . .
O4 Mn1 N1 172.7(4) . .
N2 Mn1 N1 82.4(4) . .
O3 Mn1 O16 82.5(4) . .
O4 Mn1 O16 94.7(4) . .
N2 Mn1 O16 90.3(4) . .
N1 Mn1 O16 83.2(4) . .
O3 Mn1 Cl1 96.1(4) . .
O4 Mn1 Cl1 94.6(3) . .
N2 Mn1 Cl1 90.4(3) . .
N1 Mn1 Cl1 87.7(3) . .
O16 Mn1 Cl1 170.7(3) . .
O9 Mn2 O10 95.0(4) . .
O9 Mn2 N4 172.9(4) . .
O10 Mn2 N4 89.7(4) . .
O9 Mn2 N3 92.0(3) . .
O10 Mn2 N3 169.2(4) . .
N4 Mn2 N3 82.6(3) . .
O9 Mn2 O13 90.5(5) . .
O10 Mn2 O13 84.3(5) . .
N4 Mn2 O13 84.6(5) . .
N3 Mn2 O13 87.5(5) . .
O9 Mn2 Cl2 94.5(3) . .
O10 Mn2 Cl2 98.1(4) . .
N4 Mn2 Cl2 90.2(3) . .
N3 Mn2 Cl2 89.5(3) . .
O13 Mn2 Cl2 174.3(4) . .
C1 O1 Gd2 139.2(11) . 2_757
C1 O2 Gd1 142.3(8) . 2_757
C6 O3 Mn1 129.4(8) . .
C17 O4 Mn1 124.1(7) . .
C22 O5 Gd2 113.1(8) . .
C22 O6 Gd1 170.4(9) . .
C23 O7 Gd1 111.2(9) . .
C23 O8 Gd2 171.5(8) . .
C26 O9 Mn2 129.6(7) . .
C43 O10 Mn2 123.4(7) . .
C44 O11 Gd2 145.7(8) . 2_756
C44 O12 Gd1 136.2(10) . 2_756
N5 O13 Mn2 138.9(13) . .
N6 O16 Mn1 129.6(8) . .
C45 O19 Gd2 177.6(10) . .
C48 O20 Gd2 131.6(9) . .
C54 O23 Gd1 162.0(15) . .
C57 O24 Gd1 132.1(14) . .
C8 N1 C9 122.9(9) . .
C8 N1 Mn1 124.5(8) . .
C9 N1 Mn1 112.6(6) . .
C15 N2 C14 123.7(8) . .
C15 N2 Mn1 124.1(7) . .
C14 N2 Mn1 111.8(6) . .
C30 N3 C31 120.6(9) . .
C30 N3 Mn2 126.4(7) . .
C31 N3 Mn2 112.9(5) . .
C37 N4 C36 123.1(9) . .
C37 N4 Mn2 125.8(9) . .
C36 N4 Mn2 110.8(6) . .
O13 N5 O15 127.1(18) . .
O13 N5 O14 126(2) . .
O15 N5 O14 107(2) . .
O18 N6 O16 123.0(13) . .
O18 N6 O17 121.3(13) . .
O16 N6 O17 115.7(12) . .
C45 N7 C46 130.1(13) . .
C45 N7 C47 118.8(11) . .
C46 N7 C47 110.6(13) . .
C48 N8 C50 125.4(19) . .
C48 N8 C49 118.0(17) . .
C50 N8 C49 116(2) . .
C54 N10 C55 130(4) . .
C54 N10 C56 128(3) . .
C55 N10 C56 101(4) . .
C57 N11 C58 105(3) . .
C57 N11 C59 174(2) . .
C58 N11 C59 81(3) . .
O1 C1 O2 124.7(12) . .
O1 C1 C2 118.0(14) . .
O2 C1 C2 117.2(11) . .
C7 C2 C3 120.7(12) . .
C7 C2 C1 118.3(13) . .
C3 C2 C1 121.0(11) . .
C4 C3 C2 118.8(11) . .
C3 C4 C5 121.9(13) . .
C6 C5 C8 124.9(10) . .
C6 C5 C4 118.0(11) . .
C8 C5 C4 117.0(11) . .
O3 C6 C7 118.1(11) . .
O3 C6 C5 123.3(10) . .
C7 C6 C5 118.5(10) . .
C2 C7 C6 122.0(13) . .
N1 C8 C5 124.8(10) . .
N1 C9 C14 107.5(8) . .
N1 C9 C10 114.3(9) . .
C14 C9 C10 108.8(10) . .
C11 C10 C9 108.3(10) . .
C10 C11 C12 110.2(13) . .
C13 C12 C11 109.6(10) . .
C12 C13 C14 108.8(9) . .
N2 C14 C13 116.6(8) . .
N2 C14 C9 106.4(8) . .
C13 C14 C9 111.1(9) . .
N2 C15 C16 123.6(9) . .
C21 C16 C17 120.3(9) . .
C21 C16 C15 117.0(9) . .
C17 C16 C15 122.7(9) . .
O4 C17 C16 124.8(9) . .
O4 C17 C18 116.3(9) . .
C16 C17 C18 118.7(9) . .
C19 C18 C17 119.9(9) . .
C18 C19 C20 121.7(10) . .
C18 C19 C22 119.6(10) . .
C20 C19 C22 118.5(10) . .
C19 C20 C21 118.2(10) . .
C16 C21 C20 121.2(10) . .
O5 C22 O6 122.4(11) . .
O5 C22 C19 119.4(11) . .
O6 C22 C19 118.2(11) . .
O8 C23 O7 122.7(11) . .
O8 C23 C24 120.3(13) . .
O7 C23 C24 117.0(12) . .
C25 C24 C29 120.8(9) . .
C25 C24 C23 118.6(11) . .
C29 C24 C23 120.5(11) . .
C24 C25 C26 121.9(10) . .
O9 C26 C25 119.8(9) . .
O9 C26 C27 123.9(9) . .
C25 C26 C27 116.3(9) . .
C28 C27 C30 117.7(9) . .
C28 C27 C26 119.8(9) . .
C30 C27 C26 122.5(9) . .
C29 C28 C27 121.8(11) . .
C28 C29 C24 119.3(11) . .
N3 C30 C27 125.5(10) . .
N3 C31 C32 115.3(8) . .
N3 C31 C36 106.9(8) . .
C32 C31 C36 110.5(8) . .
C31 C32 C33 108.0(8) . .
C34 C33 C32 113.6(10) . .
C33 C34 C35 110.5(10) . .
C34 C35 C36 109.9(9) . .
N4 C36 C35 117.1(8) . .
N4 C36 C31 105.2(8) . .
C35 C36 C31 109.9(9) . .
N4 C37 C38 124.5(11) . .
C39 C38 C37 121.5(12) . .
C39 C38 C43 117.5(12) . .
C37 C38 C43 120.8(11) . .
C40 C39 C38 124.1(14) . .
C39 C40 C41 119.6(13) . .
C42 C41 C40 119.3(13) . .
C42 C41 C44 118.9(13) . .
C40 C41 C44 121.8(12) . .
C41 C42 C43 122.9(13) . .
O10 C43 C42 119.7(12) . .
O10 C43 C38 123.8(11) . .
C42 C43 C38 116.5(11) . .
O12 C44 O11 124.5(13) . .
O12 C44 C41 118.0(14) . .
O11 C44 C41 117.5(11) . .
O19 C45 N7 127.7(12) . .
N8 C48 O20 128.7(18) . .
N10 C54 O23 126(2) . .
O24 C57 N11 138(2) . .
C51A O21A Gd2 132(2) . .
C60A O25A Gd1 134(3) . .
C53A N9A N9A 86(3) . 2_756
C53A N9A C52A 24(3) . 2_756
N9A N9A C52A 72(3) 2_756 2_756
C53A N9A C51A 113(3) . .
N9A N9A C51A 142(2) 2_756 .
C52A N9A C51A 112(3) 2_756 .
C53A N9A C52A 136(4) . .
N9A N9A C52A 58(3) 2_756 .
C52A N9A C52A 129(3) 2_756 .
C51A N9A C52A 111(3) . .
C53A N9A C53A 115(3) . 2_756
N9A N9A C53A 44(2) 2_756 2_756
C52A N9A C53A 111(3) 2_756 2_756
C51A N9A C53A 132(3) . 2_756
C52A N9A C53A 20.9(19) . 2_756
C60A N12A C62A 122(4) . .
C60A N12A N12A 109(5) . 2_757
C62A N12A N12A 114(5) . 2_757
C60A N12A C61A 76(6) . .
C62A N12A C61A 158(6) . .
N12A N12A C61A 66(6) 2_757 .
C60A N12A C61A 156(6) . 2_757
C62A N12A C61A 82(6) . 2_757
N12A N12A C61A 60(5) 2_757 2_757
C61A N12A C61A 80(9) . 2_757
O21A C51A N9A 126(3) . .
C53A C52A N9A 54(6) 2_756 2_756
C53A C52A N9A 88(7) 2_756 .
N9A C52A N9A 51(2) 2_756 .
C52A C53A N9A 102(8) 2_756 .
C52A C53A N9A 71(7) 2_756 2_756
N9A C53A N9A 50(3) . 2_756
O25A C60A N12A 124(4) . .
N12A C61A N12A 54(5) . 2_757
N12A C61A C62A 84(7) . 2_757
N12A C61A C62A 45(4) 2_757 2_757
N12A C61A C61A 52(5) . 2_757
N12A C61A C61A 49(5) 2_757 2_757
C62A C61A C61A 92(7) 2_757 2_757
N12A C62A C61A 54(4) . 2_757
C51B O21B Gd2 126(2) . .
C60B O25B Gd1 140(3) . .
C53B N9B C51B 146(7) . .
C53B N9B C52B 77(5) . .
C51B N9B C52B 74(5) . .
C60B N12B C61B 134(4) . .
C60B N12B C62B 145(4) . .
C61B N12B C62B 73(3) . .
N9B C51B O21B 162(5) . .
O25B C60B N12B 155(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.316(10) .
Gd1 O25A 2.32(2) .
Gd1 O12 2.347(10) 2_756
Gd1 O2 2.354(11) 2_757
Gd1 O7 2.356(9) .
Gd1 O24 2.360(8) .
Gd1 O23 2.379(12) .
Gd1 O25B 2.51(2) .
Gd1 O26A 2.61(3) .
Gd2 O8 2.299(10) .
Gd2 O22A 2.31(3) .
Gd2 O11 2.307(10) 2_756
Gd2 O1 2.330(8) 2_757
Gd2 O19 2.371(9) .
Gd2 O5 2.391(9) .
Gd2 O20 2.417(12) .
Gd2 O21B 2.47(2) .
Gd2 O21A 2.51(2) .
Mn1 O3 1.880(8) .
Mn1 O4 1.884(8) .
Mn1 N2 1.997(8) .
Mn1 N1 1.998(8) .
Mn1 O16 2.346(10) .
Mn1 Cl1 2.600(6) .
Mn2 O9 1.892(8) .
Mn2 O10 1.904(8) .
Mn2 N4 1.980(8) .
Mn2 N3 1.997(9) .
Mn2 O13 2.363(16) .
Mn2 Cl2 2.600(4) .
O1 C1 1.229(16) .
O1 Gd2 2.330(8) 2_757
O2 C1 1.264(19) .
O2 Gd1 2.354(11) 2_757
O3 C6 1.289(13) .
O4 C17 1.336(12) .
O5 C22 1.252(15) .
O6 C22 1.262(16) .
O7 C23 1.259(17) .
O8 C23 1.257(17) .
O9 C26 1.297(12) .
O10 C43 1.308(15) .
O11 C44 1.266(19) .
O11 Gd2 2.307(10) 2_756
O12 C44 1.256(16) .
O12 Gd1 2.347(10) 2_756
O13 N5 0.976(17) .
O14 N5 1.36(4) .
O15 N5 1.28(3) .
O16 N6 1.236(13) .
O17 N6 1.269(17) .
O18 N6 1.204(16) .
O19 C45 1.232(14) .
O20 C48 1.30(2) .
O23 C54 1.30(3) .
O24 C57 1.18(3) .
N1 C8 1.296(12) .
N1 C9 1.481(14) .
N2 C15 1.291(12) .
N2 C14 1.467(12) .
N3 C30 1.286(12) .
N3 C31 1.495(12) .
N4 C37 1.289(14) .
N4 C36 1.476(13) .
N7 C45 1.251(15) .
N7 C46 1.434(17) .
N7 C47 1.61(2) .
N8 C48 1.29(2) .
N8 C50 1.46(2) .
N8 C49 1.51(3) .
N10 C54 1.21(3) .
N10 C55 1.34(6) .
N10 C56 1.40(5) .
N11 C57 1.26(3) .
N11 C58 1.31(6) .
N11 C59 1.46(4) .
C1 C2 1.509(17) .
C2 C7 1.374(17) .
C2 C3 1.39(2) .
C3 C4 1.371(18) .
C4 C5 1.435(15) .
C5 C6 1.412(17) .
C5 C8 1.423(16) .
C6 C7 1.396(16) .
C9 C14 1.521(14) .
C9 C10 1.547(15) .
C10 C11 1.53(2) .
C11 C12 1.543(19) .
C12 C13 1.518(15) .
C13 C14 1.521(14) .
C15 C16 1.461(13) .
C16 C21 1.387(14) .
C16 C17 1.388(14) .
C17 C18 1.415(13) .
C18 C19 1.372(14) .
C19 C20 1.390(14) .
C19 C22 1.509(15) .
C20 C21 1.391(14) .
C23 C24 1.511(14) .
C24 C25 1.385(16) .
C24 C29 1.395(18) .
C25 C26 1.411(14) .
C26 C27 1.464(13) .
C27 C28 1.389(14) .
C27 C30 1.422(14) .
C28 C29 1.380(15) .
C31 C32 1.520(14) .
C31 C36 1.541(13) .
C32 C33 1.527(14) .
C33 C34 1.490(16) .
C34 C35 1.512(17) .
C35 C36 1.518(14) .
C37 C38 1.412(18) .
C38 C39 1.381(18) .
C38 C43 1.463(19) .
C39 C40 1.35(2) .
C40 C41 1.40(2) .
C41 C42 1.369(19) .
C41 C44 1.508(19) .
C42 C43 1.413(18) .
O21A C51A 1.18(4) .
O25A C60A 1.20(5) .
N9A C53A 1.14(5) .
N9A N9A 1.26(5) 2_756
N9A C52A 1.38(5) 2_756
N9A C51A 1.39(4) .
N9A C52A 1.55(5) .
N9A C53A 1.63(5) 2_756
N12A C60A 1.29(6) .
N12A C62A 1.35(6) .
N12A N12A 1.37(7) 2_757
N12A C61A 1.47(13) .
N12A C61A 1.55(12) 2_757
C52A C53A 0.58(5) 2_756
C52A N9A 1.38(5) 2_756
C53A C52A 0.58(5) 2_756
C53A N9A 1.63(5) 2_756
C61A N12A 1.55(12) 2_757
C61A C62A 1.90(14) 2_757
C61A C61A 1.9(2) 2_757
C62A C61A 1.90(14) 2_757
O21B C51B 1.32(5) .
O25B C60B 1.24(2) .
N9B C53B 1.08(6) .
N9B C51B 1.25(7) .
N9B C52B 1.31(7) .
N12B C60B 1.25(2) .
N12B C61B 1.41(3) .
N12B C62B 1.45(3) .
O26B O26B 1.16(4) 2_757
O22B O22B 0.94(10) 2_756
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_4
O4 Mn1 O3 C6 176.9(12) . .
N1 Mn1 O3 C6 -6.2(12) . .
O16 Mn1 O3 C6 -88.9(12) . .
Cl1 Mn1 O3 C6 81.8(12) . .
O3 Mn1 O4 C17 -153.3(9) . .
N2 Mn1 O4 C17 33.6(9) . .
O16 Mn1 O4 C17 123.9(9) . .
Cl1 Mn1 O4 C17 -56.8(9) . .
O10 Mn2 O9 C26 172.5(11) . .
N3 Mn2 O9 C26 0.7(11) . .
O13 Mn2 O9 C26 88.2(11) . .
Cl2 Mn2 O9 C26 -89.0(10) . .
Mn2 O13 N5 O15 -37(3) . .
Mn2 O13 N5 O14 146(2) . .
Mn1 O16 N6 O18 -18.2(18) . .
Mn1 O16 N6 O17 160.2(10) . .
Gd2 O1 C1 O2 4(2) 2_757 .
Gd2 O1 C1 C2 -179.2(9) 2_757 .
Gd1 O2 C1 O1 -29(2) 2_757 .
Gd1 O2 C1 C2 154.5(10) 2_757 .
O1 C1 C2 C7 160.0(12) . .
O2 C1 C2 C7 -23.3(17) . .
O1 C1 C2 C3 -18.5(18) . .
O2 C1 C2 C3 158.2(12) . .
C7 C2 C3 C4 3(2) . .
C1 C2 C3 C4 -178.7(12) . .
C2 C3 C4 C5 -3(2) . .
C3 C4 C5 C6 0.2(18) . .
C3 C4 C5 C8 -178.2(12) . .
Mn1 O3 C6 C7 -176.0(9) . .
Mn1 O3 C6 C5 6.8(19) . .
C8 C5 C6 O3 -1(2) . .
C4 C5 C6 O3 -179.7(12) . .
C8 C5 C6 C7 -178.7(12) . .
C4 C5 C6 C7 3.1(18) . .
C3 C2 C7 C6 0.5(19) . .
C1 C2 C7 C6 -178.0(11) . .
O3 C6 C7 C2 179.2(12) . .
C5 C6 C7 C2 -3.5(19) . .
C9 N1 C8 C5 -174.2(11) . .
Mn1 N1 C8 C5 2.1(17) . .
C6 C5 C8 N1 -3(2) . .
C4 C5 C8 N1 175.2(12) . .
C8 N1 C9 C14 -150.7(11) . .
Mn1 N1 C9 C14 32.6(11) . .
C8 N1 C9 C10 -29.8(16) . .
Mn1 N1 C9 C10 153.5(9) . .
N1 C9 C10 C11 -179.7(12) . .
C14 C9 C10 C11 -59.6(16) . .
C9 C10 C11 C12 59.7(17) . .
C10 C11 C12 C13 -60.1(17) . .
C11 C12 C13 C14 59.0(15) . .
C15 N2 C14 C13 -7.8(16) . .
Mn1 N2 C14 C13 165.7(8) . .
C15 N2 C14 C9 -132.4(11) . .
Mn1 N2 C14 C9 41.1(11) . .
C12 C13 C14 N2 177.2(10) . .
C12 C13 C14 C9 -60.7(13) . .
N1 C9 C14 N2 -46.7(12) . .
C10 C9 C14 N2 -171.1(10) . .
N1 C9 C14 C13 -174.6(9) . .
C10 C9 C14 C13 61.1(13) . .
C14 N2 C15 C16 -174.8(10) . .
Mn1 N2 C15 C16 12.5(16) . .
N2 C15 C16 C21 -175.2(11) . .
N2 C15 C16 C17 7.9(17) . .
Mn1 O4 C17 C16 -25.2(16) . .
Mn1 O4 C17 C18 160.4(8) . .
C21 C16 C17 O4 -178.6(12) . .
C15 C16 C17 O4 -1.8(18) . .
C21 C16 C17 C18 -4.4(17) . .
C15 C16 C17 C18 172.4(10) . .
O4 C17 C18 C19 179.8(10) . .
C16 C17 C18 C19 5.1(16) . .
C17 C18 C19 C20 -2.5(16) . .
C17 C18 C19 C22 -176.7(10) . .
C18 C19 C20 C21 -0.9(17) . .
C22 C19 C20 C21 173.4(11) . .
C17 C16 C21 C20 1.0(19) . .
C15 C16 C21 C20 -175.9(11) . .
C19 C20 C21 C16 1.7(19) . .
Gd2 O5 C22 O6 2.1(16) . .
Gd2 O5 C22 C19 -176.3(8) . .
C18 C19 C22 O5 -173.5(11) . .
C20 C19 C22 O5 12.0(17) . .
C18 C19 C22 O6 8.0(16) . .
C20 C19 C22 O6 -166.5(11) . .
Gd1 O7 C23 O8 -1.7(15) . .
Gd1 O7 C23 C24 176.8(8) . .
O8 C23 C24 C25 -5.1(16) . .
O7 C23 C24 C25 176.4(11) . .
O8 C23 C24 C29 171.9(11) . .
O7 C23 C24 C29 -6.6(16) . .
C29 C24 C25 C26 -1.4(17) . .
C23 C24 C25 C26 175.5(10) . .
Mn2 O9 C26 C25 -177.9(8) . .
Mn2 O9 C26 C27 1.0(17) . .
C24 C25 C26 O9 180.0(10) . .
C24 C25 C26 C27 1.0(16) . .
O9 C26 C27 C28 -179.2(11) . .
C25 C26 C27 C28 -0.3(15) . .
O9 C26 C27 C30 -0.4(16) . .
C25 C26 C27 C30 178.4(10) . .
C30 C27 C28 C29 -178.9(11) . .
C26 C27 C28 C29 -0.1(17) . .
C27 C28 C29 C24 -0.2(18) . .
C25 C24 C29 C28 0.9(17) . .
C23 C24 C29 C28 -175.9(11) . .
C31 N3 C30 C27 -171.3(9) . .
Mn2 N3 C30 C27 5.2(16) . .
C28 C27 C30 N3 175.9(11) . .
C26 C27 C30 N3 -2.9(17) . .
C30 N3 C31 C32 -31.8(14) . .
Mn2 N3 C31 C32 151.3(8) . .
C30 N3 C31 C36 -155.1(9) . .
Mn2 N3 C31 C36 27.9(9) . .
N3 C31 C32 C33 -178.2(10) . .
C36 C31 C32 C33 -56.8(12) . .
C31 C32 C33 C34 56.6(14) . .
C32 C33 C34 C35 -57.2(15) . .
C33 C34 C35 C36 56.9(15) . .
C37 N4 C36 C35 -4.7(17) . .
Mn2 N4 C36 C35 169.3(8) . .
C37 N4 C36 C31 -127.1(12) . .
Mn2 N4 C36 C31 46.9(10) . .
C34 C35 C36 N4 -178.5(10) . .
C34 C35 C36 C31 -58.5(13) . .
N3 C31 C36 N4 -47.0(10) . .
C32 C31 C36 N4 -173.3(9) . .
N3 C31 C36 C35 -174.0(9) . .
C32 C31 C36 C35 59.8(12) . .
C36 N4 C37 C38 176.9(13) . .
Mn2 N4 C37 C38 4(2) . .
N4 C37 C38 C39 -168.9(14) . .
N4 C37 C38 C43 15(2) . .
C37 C38 C39 C40 179.9(16) . .
C43 C38 C39 C40 -4(2) . .
C38 C39 C40 C41 5(3) . .
C39 C40 C41 C42 -3(2) . .
C39 C40 C41 C44 179.6(14) . .
C40 C41 C42 C43 -1(2) . .
C44 C41 C42 C43 177.3(13) . .
Mn2 O10 C43 C42 151.3(10) . .
Mn2 O10 C43 C38 -31(2) . .
C41 C42 C43 O10 179.2(13) . .
C41 C42 C43 C38 2(2) . .
C39 C38 C43 O10 -177.0(14) . .
C37 C38 C43 O10 -1(2) . .
C39 C38 C43 C42 1(2) . .
C37 C38 C43 C42 176.9(13) . .
Gd1 O12 C44 O11 5(2) 2_756 .
Gd1 O12 C44 C41 -174.5(8) 2_756 .
Gd2 O11 C44 O12 24(2) 2_756 .
Gd2 O11 C44 C41 -156.6(11) 2_756 .
C42 C41 C44 O12 -166.4(12) . .
C40 C41 C44 O12 11.5(19) . .
C42 C41 C44 O11 14.3(17) . .
C40 C41 C44 O11 -167.8(13) . .
C46 N7 C45 O19 -177.8(18) . .
C47 N7 C45 O19 11(2) . .
C50 N8 C48 O20 172(2) . .
C49 N8 C48 O20 2(3) . .
Gd2 O20 C48 N8 -153.4(15) . .
C55 N10 C54 O23 -15(6) . .
C56 N10 C54 O23 172(3) . .
Gd1 O23 C54 N10 -86(5) . .
Gd1 O24 C57 N11 162(2) . .
C58 N11 C57 O24 178(4) . .
Gd2 O21A C51A N9A -175(2) . .
C53A N9A C51A O21A 166(4) . .
N9A N9A C51A O21A -80(7) 2_756 .
C52A N9A C51A O21A -168(4) 2_756 .
C52A N9A C51A O21A -15(5) . .
C53A N9A C51A O21A -14(6) 2_756 .
C53A N9A C52A C53A -3(9) . 2_756
N9A N9A C52A C53A -43(6) 2_756 2_756
C52A N9A C52A C53A -36(10) 2_756 2_756
C51A N9A C52A C53A 178(7) . 2_756
C53A N9A C52A N9A 39(6) . 2_756
C52A N9A C52A N9A 7(6) 2_756 2_756
C51A N9A C52A N9A -139(2) . 2_756
C53A N9A C52A N9A 43(6) 2_756 2_756
N9A N9A C53A C52A -53(7) 2_756 2_756
C51A N9A C53A C52A 93(8) . 2_756
C52A N9A C53A C52A -85(7) . 2_756
C53A N9A C53A C52A -87(9) 2_756 2_756
C52A N9A C53A N9A 53(7) 2_756 2_756
C51A N9A C53A N9A 146(3) . 2_756
C52A N9A C53A N9A -33(5) . 2_756
C53A N9A C53A N9A -34(3) 2_756 2_756
Gd1 O25A C60A N12A 164(3) . .
C62A N12A C60A O25A 23(8) . .
N12A N12A C60A O25A 159(4) 2_757 .
C61A N12A C60A O25A -143(7) . .
C61A N12A C60A O25A -141(14) 2_757 .
C60A N12A C61A N12A -118(5) . 2_757
C62A N12A C61A N12A 95(18) . 2_757
C61A N12A C61A N12A 62(6) 2_757 2_757
C60A N12A C61A C62A -82(4) . 2_757
C62A N12A C61A C62A 131(15) . 2_757
N12A N12A C61A C62A 36(3) 2_757 2_757
C61A N12A C61A C62A 98(8) 2_757 2_757
C60A N12A C61A C61A 179(7) . 2_757
C62A N12A C61A C61A 33(20) . 2_757
N12A N12A C61A C61A -62(6) 2_757 2_757
C60A N12A C62A C61A -174(7) . 2_757
N12A N12A C62A C61A 52(5) 2_757 2_757
C61A N12A C62A C61A -32(20) . 2_757
C53B N9B C51B O21B 82(21) . .
C52B N9B C51B O21B 52(18) . .
Gd2 O21B C51B N9B 156(16) . .
Gd1 O25B C60B N12B -165(8) . .
C61B N12B C60B O25B 89(12) . .
C62B N12B C60B O25B -141(9) . .
