#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/92/7019264.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_7019264
loop_
_publ_author_name
'Khan, Amin'
'Lan, Yanhua'
'Kostakis, George E.'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Using the flexible ligand bis(2-hydroxyethyl)amino-tris
 (hydroxymethyl)methane ("bis-tris") to access a family of 3d-4f
 Mn(III)(4)Ln(4) complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8333
_journal_page_last               8339
_journal_paper_doi               10.1039/c2dt30127j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
;
(C50 H98 Gd4 Mn4 N10 O34), 1.6(Cl), 2(N O3), 0.4(N3),
2.4(H2 O), 1.6(C H4 O)
;
_chemical_formula_sum            'C51.6 H109.2 Cl1.6 Gd4 Mn4 N13.2 O44'
_chemical_formula_weight         2524.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.207(7)
_cell_angle_beta                 92.406(7)
_cell_angle_gamma                98.235(7)
_cell_formula_units_Z            1
_cell_length_a                   11.1812(10)
_cell_length_b                   13.7232(12)
_cell_length_c                   14.4137(14)
_cell_measurement_reflns_used    19385
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.48
_cell_volume                     2094.0(3)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15626
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.580
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8859
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                7003
_reflns_number_total             8859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30127j.txt
_cod_data_source_block           mn4gd4
_cod_original_formula_sum        'C51.60 H109.2 Cl1.6 Gd4 Mn4 N13.2 O44'
_cod_database_code               7019264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.37615(2) 0.558252(19) 0.193342(18) 0.03646(8) Uani 1 1 d . . .
Gd2 Gd 0.34843(2) 0.792852(18) 0.123411(18) 0.03592(8) Uani 1 1 d . . .
Mn1 Mn 0.51653(6) 0.39166(5) 0.02484(5) 0.03308(16) Uani 1 1 d . . .
Mn2 Mn 0.32134(8) 0.76807(7) 0.33972(6) 0.0452(2) Uani 1 1 d . B .
O1 O 0.5495(3) 0.5394(3) 0.0915(3) 0.0351(7) Uani 1 1 d D . .
H1 H 0.623(3) 0.557(4) 0.119(4) 0.042 Uiso 1 1 d D . .
O2 O 0.6579(3) 0.3949(3) -0.0474(3) 0.0343(7) Uani 1 1 d D . .
H2 H 0.727(4) 0.433(4) -0.022(4) 0.041 Uiso 1 1 d D . .
O3 O 0.2387(3) 0.6892(3) 0.2123(3) 0.0396(8) Uani 1 1 d D . .
H3 H 0.161(3) 0.683(5) 0.208(5) 0.047 Uiso 1 1 d D . .
N1 N 0.5433(4) 0.9209(3) 0.2093(4) 0.0434(10) Uani 1 1 d . . .
C1 C 0.6336(5) 0.8486(4) 0.2033(4) 0.0456(13) Uani 1 1 d . . .
C2 C 0.5892(5) 0.7708(4) 0.2581(4) 0.0443(12) Uani 1 1 d . . .
H2A H 0.6377 0.7142 0.2431 0.053 Uiso 1 1 calc R . .
H2B H 0.6021 0.8051 0.3288 0.053 Uiso 1 1 calc R . .
O4 O 0.4647(3) 0.7295(3) 0.2327(3) 0.0395(8) Uani 1 1 d . . .
C3 C 0.6417(5) 0.7898(4) 0.0973(4) 0.0429(12) Uani 1 1 d . . .
H3A H 0.6859 0.8366 0.0644 0.051 Uiso 1 1 calc R . .
H3B H 0.6883 0.7330 0.0945 0.051 Uiso 1 1 calc R . .
O5 O 0.5248(3) 0.7485(3) 0.0472(3) 0.0380(8) Uani 1 1 d . . .
C4 C 0.7622(6) 0.9009(5) 0.2480(5) 0.0581(16) Uani 1 1 d . . .
H4A H 0.7575 0.9470 0.3137 0.070 Uiso 1 1 calc R . .
H4B H 0.8107 0.8477 0.2544 0.070 Uiso 1 1 calc R . .
O6 O 0.8214(5) 0.9591(4) 0.1898(5) 0.0839(17) Uani 1 1 d D . .
H6 H 0.915(4) 0.973(7) 0.196(7) 0.101 Uiso 1 1 d D . .
C5 C 0.5262(6) 0.9783(5) 0.3097(5) 0.0518(14) Uani 1 1 d . . .
H5A H 0.5682 1.0500 0.3232 0.062 Uiso 1 1 calc R . .
H5B H 0.5647 0.9470 0.3549 0.062 Uiso 1 1 calc R . .
C6 C 0.3933(6) 0.9799(4) 0.3300(5) 0.0516(14) Uani 1 1 d . . .
H6A H 0.3876 1.0021 0.4009 0.062 Uiso 1 1 calc R . .
H6B H 0.3617 1.0306 0.3023 0.062 Uiso 1 1 calc R . .
O7 O 0.3213(3) 0.8826(3) 0.2899(3) 0.0457(9) Uani 1 1 d . . .
C7 C 0.5719(5) 0.9942(4) 0.1501(5) 0.0495(14) Uani 1 1 d . . .
H7A H 0.6395 1.0490 0.1846 0.059 Uiso 1 1 calc R . .
H7B H 0.5988 0.9569 0.0873 0.059 Uiso 1 1 calc R . .
C8 C 0.4645(6) 1.0424(4) 0.1315(5) 0.0515(14) Uani 1 1 d . . .
H8A H 0.4451 1.0900 0.1923 0.062 Uiso 1 1 calc R . .
H8B H 0.4814 1.0814 0.0838 0.062 Uiso 1 1 calc R . .
O8 O 0.3654(4) 0.9595(3) 0.0940(3) 0.0528(10) Uani 1 1 d D . .
H8 H 0.306(5) 0.978(5) 0.054(5) 0.063 Uiso 1 1 d D . .
N2 N 0.3147(5) 0.4270(4) 0.2905(4) 0.0518(12) Uani 1 1 d . B .
C9 C 0.2481(6) 0.3403(5) 0.2138(5) 0.0539(15) Uani 1 1 d . . .
C10 C 0.3268(6) 0.3054(4) 0.1280(5) 0.0569(16) Uani 1 1 d . . .
H10A H 0.3916 0.2716 0.1483 0.068 Uiso 1 1 calc R . .
H10B H 0.2756 0.2546 0.0730 0.068 Uiso 1 1 calc R . .
O9 O 0.3799(3) 0.3909(3) 0.0975(3) 0.0384(8) Uani 1 1 d . . .
C11 C 0.1355(6) 0.3737(5) 0.1742(6) 0.0665(19) Uani 1 1 d . . .
H11A H 0.0979 0.3202 0.1147 0.080 Uiso 1 1 calc R . .
H11B H 0.0750 0.3819 0.2229 0.080 Uiso 1 1 calc R . .
O10 O 0.1696(4) 0.4683(3) 0.1528(3) 0.0489(9) Uani 1 1 d D . .
H10 H 0.122(5) 0.512(4) 0.158(5) 0.059 Uiso 1 1 d D . .
C12 C 0.2077(7) 0.2459(5) 0.2497(6) 0.0682(19) Uani 1 1 d . . .
H12A H 0.2801 0.2210 0.2708 0.082 Uiso 1 1 calc R . .
H12B H 0.1599 0.2659 0.3063 0.082 Uiso 1 1 calc R . .
O11 O 0.1384(7) 0.1680(5) 0.1771(6) 0.103(2) Uani 1 1 d . . .
H11 H 0.1841 0.1325 0.1424 0.155 Uiso 1 1 calc R . .
C13 C 0.2425(9) 0.4769(6) 0.3688(6) 0.080(2) Uani 1 1 d . . .
H13A H 0.1602 0.4356 0.3570 0.096 Uiso 0.54 1 calc PR A 1
H13B H 0.2789 0.4711 0.4304 0.096 Uiso 0.54 1 calc PR A 1
H13C H 0.1590 0.4730 0.3406 0.096 Uiso 0.46 1 calc PR A 2
H13D H 0.2372 0.4376 0.4169 0.096 Uiso 0.46 1 calc PR A 2
C14A C 0.2291(12) 0.5741(10) 0.3832(10) 0.058(3) Uiso 0.54 1 d P B 1
H14A H 0.2173 0.6045 0.4524 0.069 Uiso 0.54 1 calc PR B 1
H14B H 0.1556 0.5771 0.3440 0.069 Uiso 0.54 1 calc PR B 1
C14B C 0.2913(12) 0.5858(9) 0.4199(9) 0.043(3) Uiso 0.46 1 d P B 2
H14C H 0.2258 0.6200 0.4525 0.052 Uiso 0.46 1 calc PR B 2
H14D H 0.3559 0.5891 0.4703 0.052 Uiso 0.46 1 calc PR B 2
O12 O 0.3378(4) 0.6369(3) 0.3562(3) 0.0508(10) Uani 1 1 d . . .
C15 C 0.4268(8) 0.4037(7) 0.3353(7) 0.082(2) Uani 1 1 d . . .
H15A H 0.4059 0.3816 0.3932 0.099 Uiso 1 1 calc R B .
H15B H 0.4548 0.3456 0.2884 0.099 Uiso 1 1 calc R . .
C16 C 0.5260(7) 0.4905(6) 0.3639(5) 0.0632(17) Uani 1 1 d . B .
H16A H 0.5026 0.5468 0.4160 0.076 Uiso 1 1 calc R . .
H16B H 0.5987 0.4691 0.3889 0.076 Uiso 1 1 calc R . .
O13 O 0.5521(4) 0.5250(4) 0.2823(3) 0.0596(11) Uani 1 1 d D . .
H13 H 0.589(6) 0.476(5) 0.243(5) 0.071 Uiso 1 1 d D . .
O14 O 0.6290(3) 0.3684(3) 0.1411(3) 0.0444(9) Uani 1 1 d . . .
O15 O 0.7157(3) 0.2435(3) 0.0481(3) 0.0443(9) Uani 1 1 d . . .
C17 C 0.7044(5) 0.3060(4) 0.1275(4) 0.0422(12) Uani 1 1 d . . .
C18 C 0.7862(5) 0.3130(5) 0.2155(4) 0.0493(13) Uani 1 1 d . . .
C19 C 0.8139(6) 0.4060(5) 0.2897(5) 0.0536(15) Uani 1 1 d . . .
H19A H 0.7846 0.4658 0.2838 0.064 Uiso 1 1 calc R . .
C20 C 0.8862(6) 0.4091(6) 0.3734(5) 0.0610(17) Uani 1 1 d . . .
H20A H 0.9070 0.4716 0.4241 0.073 Uiso 1 1 calc R . .
C21 C 0.9260(6) 0.3224(6) 0.3815(5) 0.0648(18) Uani 1 1 d . . .
H21A H 0.9732 0.3247 0.4386 0.078 Uiso 1 1 calc R . .
C22 C 0.8985(6) 0.2296(6) 0.3068(5) 0.0603(16) Uani 1 1 d . . .
H22A H 0.9246 0.1691 0.3142 0.072 Uiso 1 1 calc R . .
C23 C 0.8332(6) 0.2272(5) 0.2229(5) 0.0529(14) Uani 1 1 d . . .
H23A H 0.8204 0.1663 0.1699 0.064 Uiso 1 1 calc R . .
O16 O 0.1548(5) 0.7870(4) 0.4140(4) 0.0738(14) Uani 1 1 d . . .
H16 H 0.0894 0.7317 0.4041 0.089 Uiso 1 1 calc R B .
C24 C 0.1493(13) 0.8901(11) 0.4803(12) 0.160(6) Uani 1 1 d . B .
H24A H 0.0708 0.8895 0.5081 0.240 Uiso 1 1 calc R . .
H24B H 0.1588 0.9411 0.4441 0.240 Uiso 1 1 calc R . .
H24C H 0.2146 0.9079 0.5325 0.240 Uiso 1 1 calc R . .
O17 O 0.1420(4) 0.8285(3) 0.1183(3) 0.0560(11) Uani 1 1 d . . .
H17 H 0.1280 0.8834 0.1715 0.067 Uiso 1 1 calc R . .
C25 C 0.0389(7) 0.7845(8) 0.0526(7) 0.090(3) Uani 1 1 d . . .
H25A H -0.0293 0.8198 0.0752 0.135 Uiso 1 1 calc R . .
H25B H 0.0180 0.7115 0.0482 0.135 Uiso 1 1 calc R . .
H25C H 0.0561 0.7917 -0.0115 0.135 Uiso 1 1 calc R . .
N3 N 0.4266(6) 0.8454(4) 0.4579(4) 0.0622(15) Uani 1 1 d . . .
N4A N 0.4879(11) 0.8058(8) 0.4998(8) 0.053(2) Uiso 0.54 1 d P B 1
N5A N 0.5450(13) 0.7688(11) 0.5437(11) 0.085(4) Uiso 0.54 1 d P B 1
N4B N 0.4333(12) 0.7950(10) 0.5183(10) 0.056(3) Uiso 0.46 1 d P B 2
N5B N 0.4582(18) 0.7597(15) 0.5781(15) 0.099(5) Uiso 0.46 1 d P B 2
Cl1A Cl 0.0738(3) 0.0090(3) 0.2806(4) 0.1184(13) Uani 0.80 1 d P C 1
N11B N 0.131(5) 0.091(4) 0.410(4) 0.136(18) Uiso 0.20 1 d PDU D 2
N12B N 0.183(5) 0.165(4) 0.472(4) 0.142(19) Uiso 0.20 1 d PDU D 2
N13B N 0.266(4) 0.230(3) 0.498(3) 0.108(13) Uiso 0.20 1 d PDU D 2
N21 N 0.8890(5) 0.5530(4) 0.1336(4) 0.0587(14) Uani 1 1 d . . .
O21 O 0.8772(4) 0.4734(4) 0.0638(4) 0.0685(13) Uani 1 1 d . . .
O22 O 0.9901(4) 0.5839(4) 0.1845(4) 0.0738(15) Uani 1 1 d . . .
O23 O 0.8039(4) 0.6005(4) 0.1602(5) 0.0781(16) Uani 1 1 d D . .
O31 O 0.1912(5) 1.0272(4) 0.0060(4) 0.0778(15) Uani 1 1 d . . .
O41 O 0.9296(9) 0.6812(8) 0.3813(8) 0.148(3) Uiso 1 1 d . . .
C41 C 0.821(2) 0.7191(18) 0.4276(18) 0.172(8) Uiso 0.80 1 d P E 1
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Gd1 O9 146.36(13) . .
O4 Gd1 O12 72.72(14) . .
O9 Gd1 O12 136.04(13) . .
O4 Gd1 O2 75.89(12) . 2_665
O9 Gd1 O2 88.30(12) . 2_665
O12 Gd1 O2 131.39(13) . 2_665
O4 Gd1 O10 134.16(13) . .
O9 Gd1 O10 71.32(13) . .
O12 Gd1 O10 92.30(15) . .
O2 Gd1 O10 83.82(14) 2_665 .
O4 Gd1 O13 88.64(15) . .
O9 Gd1 O13 82.36(15) . .
O12 Gd1 O13 79.38(15) . .
O2 Gd1 O13 135.91(14) 2_665 .
O10 Gd1 O13 131.88(16) . .
O4 Gd1 O1 81.17(12) . .
O9 Gd1 O1 65.31(12) . .
O12 Gd1 O1 139.35(13) . .
O2 Gd1 O1 67.74(12) 2_665 .
O10 Gd1 O1 127.85(13) . .
O13 Gd1 O1 69.22(14) . .
O4 Gd1 O3 62.35(12) . .
O9 Gd1 O3 137.75(12) . .
O12 Gd1 O3 65.22(13) . .
O2 Gd1 O3 67.58(12) 2_665 .
O10 Gd1 O3 71.98(12) . .
O13 Gd1 O3 139.02(14) . .
O1 Gd1 O3 127.47(12) . .
O4 Gd1 N2 135.43(15) . .
O9 Gd1 N2 69.65(14) . .
O12 Gd1 N2 66.43(15) . .
O2 Gd1 N2 146.66(14) 2_665 .
O10 Gd1 N2 65.87(16) . .
O13 Gd1 N2 67.44(17) . .
O1 Gd1 N2 120.04(14) . .
O3 Gd1 N2 112.44(14) . .
O5 Gd2 O3 122.19(12) . .
O5 Gd2 O4 73.25(13) . .
O3 Gd2 O4 62.19(12) . .
O5 Gd2 O8 95.09(14) . .
O3 Gd2 O8 142.02(14) . .
O4 Gd2 O8 131.88(13) . .
O5 Gd2 O7 131.17(13) . .
O3 Gd2 O7 64.70(13) . .
O4 Gd2 O7 70.28(13) . .
O8 Gd2 O7 86.12(15) . .
O5 Gd2 O17 151.70(15) . .
O3 Gd2 O17 74.46(14) . .
O4 Gd2 O17 132.90(15) . .
O8 Gd2 O17 75.02(15) . .
O7 Gd2 O17 75.44(14) . .
O5 Gd2 O15 77.18(13) . 2_665
O3 Gd2 O15 117.41(13) . 2_665
O4 Gd2 O15 141.19(12) . 2_665
O8 Gd2 O15 74.80(14) . 2_665
O7 Gd2 O15 147.76(13) . 2_665
O17 Gd2 O15 74.65(14) . 2_665
O5 Gd2 O2 65.33(11) . 2_665
O3 Gd2 O2 67.35(12) . 2_665
O4 Gd2 O2 72.38(12) . 2_665
O8 Gd2 O2 145.01(14) . 2_665
O7 Gd2 O2 128.77(13) . 2_665
O17 Gd2 O2 108.02(13) . 2_665
O15 Gd2 O2 72.72(12) 2_665 2_665
O5 Gd2 N1 68.13(13) . .
O3 Gd2 N1 118.65(14) . .
O4 Gd2 N1 66.54(14) . .
O8 Gd2 N1 65.84(15) . .
O7 Gd2 N1 68.14(14) . .
O17 Gd2 N1 127.20(14) . .
O15 Gd2 N1 123.51(15) 2_665 .
O2 Gd2 N1 124.46(13) 2_665 .
O9 Mn1 O5 94.36(15) . 2_665
O9 Mn1 O2 178.82(15) . .
O5 Mn1 O2 86.74(15) 2_665 .
O9 Mn1 O1 84.99(15) . .
O5 Mn1 O1 175.04(15) 2_665 .
O2 Mn1 O1 93.95(15) . .
O9 Mn1 O14 91.13(16) . .
O5 Mn1 O14 96.79(15) 2_665 .
O2 Mn1 O14 88.33(15) . .
O1 Mn1 O14 88.14(15) . .
O9 Mn1 O1 100.51(15) . 2_665
O5 Mn1 O1 97.54(15) 2_665 2_665
O2 Mn1 O1 79.75(14) . 2_665
O1 Mn1 O1 77.77(15) . 2_665
O14 Mn1 O1 160.76(14) . 2_665
O7 Mn2 O12 164.18(18) . .
O7 Mn2 O3 84.08(16) . .
O12 Mn2 O3 85.31(17) . .
O7 Mn2 N3 94.9(2) . .
O12 Mn2 N3 93.9(2) . .
O3 Mn2 N3 171.5(2) . .
O7 Mn2 O16 95.69(19) . .
O12 Mn2 O16 97.01(19) . .
O3 Mn2 O16 95.68(19) . .
N3 Mn2 O16 92.8(2) . .
O7 Mn2 O4 82.94(15) . .
O12 Mn2 O4 82.58(16) . .
O3 Mn2 O4 71.43(14) . .
N3 Mn2 O4 100.1(2) . .
O16 Mn2 O4 167.11(18) . .
Mn1 O1 Mn1 102.23(15) . 2_665
Mn1 O1 Gd1 100.97(14) . .
Mn1 O1 Gd1 98.66(13) 2_665 .
Mn1 O1 H1 110(4) . .
Mn1 O1 H1 122(4) 2_665 .
Gd1 O1 H1 120(4) . .
Mn1 O2 Gd1 113.02(16) . 2_665
Mn1 O2 Gd2 99.98(14) . 2_665
Gd1 O2 Gd2 97.69(12) 2_665 2_665
Mn1 O2 H2 122(4) . .
Gd1 O2 H2 103(4) 2_665 .
Gd2 O2 H2 119(4) 2_665 .
Mn2 O3 Gd2 95.38(14) . .
Mn2 O3 Gd1 91.57(14) . .
Gd2 O3 Gd1 97.22(13) . .
Mn2 O3 H3 116(4) . .
Gd2 O3 H3 118(4) . .
Gd1 O3 H3 132(4) . .
C5 N1 C7 110.0(4) . .
C5 N1 C1 113.5(5) . .
C7 N1 C1 112.9(5) . .
C5 N1 Gd2 112.1(3) . .
C7 N1 Gd2 107.0(3) . .
C1 N1 Gd2 100.9(3) . .
N1 C1 C3 109.8(5) . .
N1 C1 C2 108.5(5) . .
C3 C1 C2 108.5(5) . .
N1 C1 C4 114.5(5) . .
C3 C1 C4 108.2(5) . .
C2 C1 C4 107.2(5) . .
O4 C2 C1 111.7(4) . .
O4 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
O4 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C2 O4 Mn2 121.8(3) . .
C2 O4 Gd1 127.3(3) . .
Mn2 O4 Gd1 88.64(13) . .
C2 O4 Gd2 119.6(3) . .
Mn2 O4 Gd2 87.43(12) . .
Gd1 O4 Gd2 102.04(13) . .
O5 C3 C1 111.9(4) . .
O5 C3 H3A 109.2 . .
C1 C3 H3A 109.2 . .
O5 C3 H3B 109.2 . .
C1 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C3 O5 Mn1 121.8(3) . 2_665
C3 O5 Gd2 120.1(3) . .
Mn1 O5 Gd2 105.56(15) 2_665 .
O6 C4 C1 111.6(6) . .
O6 C4 H4A 109.3 . .
C1 C4 H4A 109.3 . .
O6 C4 H4B 109.3 . .
C1 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C4 O6 H6 118(5) . .
N1 C5 C6 113.9(5) . .
N1 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
N1 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
O7 C6 C5 111.8(5) . .
O7 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
O7 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C6 O7 Mn2 125.1(4) . .
C6 O7 Gd2 116.7(3) . .
Mn2 O7 Gd2 96.64(15) . .
C8 C7 N1 112.1(5) . .
C8 C7 H7A 109.2 . .
N1 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
N1 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
O8 C8 C7 106.4(4) . .
O8 C8 H8A 110.5 . .
C7 C8 H8A 110.5 . .
O8 C8 H8B 110.5 . .
C7 C8 H8B 110.5 . .
H8A C8 H8B 108.6 . .
C8 O8 Gd2 125.0(4) . .
C8 O8 H8 111(4) . .
Gd2 O8 H8 124(4) . .
C9 N2 C13 115.8(5) . .
C9 N2 C15 114.1(6) . .
C13 N2 C15 108.9(7) . .
C9 N2 Gd1 100.8(4) . .
C13 N2 Gd1 107.1(4) . .
C15 N2 Gd1 109.5(4) . .
N2 C9 C11 109.1(5) . .
N2 C9 C12 112.3(6) . .
C11 C9 C12 109.2(6) . .
N2 C9 C10 111.3(5) . .
C11 C9 C10 107.7(6) . .
C12 C9 C10 107.1(5) . .
O9 C10 C9 110.9(5) . .
O9 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
O9 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 O9 Mn1 124.4(3) . .
C10 O9 Gd1 120.1(3) . .
Mn1 O9 Gd1 108.72(15) . .
O10 C11 C9 109.7(5) . .
O10 C11 H11A 109.7 . .
C9 C11 H11A 109.7 . .
O10 C11 H11B 109.7 . .
C9 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C11 O10 Gd1 120.1(4) . .
C11 O10 H10 122(5) . .
Gd1 O10 H10 109(5) . .
O11 C12 C9 110.7(7) . .
O11 C12 H12A 109.5 . .
C9 C12 H12A 109.5 . .
O11 C12 H12B 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C12 O11 H11 109.5 . .
C14A C13 N2 120.4(8) . .
C14B C13 N2 114.8(7) . .
C14A C13 H13A 107.2 . .
N2 C13 H13A 107.2 . .
C14A C13 H13B 107.2 . .
N2 C13 H13B 107.2 . .
H13A C13 H13B 106.9 . .
C14B C13 H13C 108.6 . .
N2 C13 H13C 108.6 . .
C14B C13 H13D 108.6 . .
N2 C13 H13D 108.6 . .
H13C C13 H13D 107.5 . .
C13 C14A O12 112.1(10) . .
C13 C14A H14A 109.2 . .
O12 C14A H14A 109.2 . .
C13 C14A H14B 109.2 . .
O12 C14A H14B 109.2 . .
H14A C14A H14B 107.9 . .
O12 C14B C13 111.0(9) . .
O12 C14B H14C 109.4 . .
C13 C14B H14C 109.4 . .
O12 C14B H14D 109.4 . .
C13 C14B H14D 109.4 . .
H14C C14B H14D 108.0 . .
C14B O12 Mn2 132.3(6) . .
C14A O12 Mn2 118.7(6) . .
C14B O12 Gd1 125.6(6) . .
C14A O12 Gd1 109.7(5) . .
Mn2 O12 Gd1 96.45(17) . .
C16 C15 N2 113.8(6) . .
C16 C15 H15A 108.8 . .
N2 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
N2 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
O13 C16 C15 108.8(6) . .
O13 C16 H16A 109.9 . .
C15 C16 H16A 109.9 . .
O13 C16 H16B 109.9 . .
C15 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
C16 O13 Gd1 115.5(4) . .
C16 O13 H13 105(5) . .
Gd1 O13 H13 111(5) . .
C17 O14 Mn1 123.7(4) . .
C17 O15 Gd2 139.6(4) . 2_665
O15 C17 O14 124.9(5) . .
O15 C17 C18 119.9(5) . .
O14 C17 C18 115.2(5) . .
C23 C18 C19 120.3(6) . .
C23 C18 C17 119.7(6) . .
C19 C18 C17 119.9(5) . .
C18 C19 C20 118.7(6) . .
C18 C19 H19A 120.6 . .
C20 C19 H19A 120.6 . .
C21 C20 C19 119.9(7) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 121.1(6) . .
C20 C21 H21A 119.4 . .
C22 C21 H21A 119.4 . .
C23 C22 C21 119.3(6) . .
C23 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C22 C23 C18 120.3(6) . .
C22 C23 H23A 119.9 . .
C18 C23 H23A 119.9 . .
C24 O16 Mn2 116.8(6) . .
C24 O16 H16 121.6 . .
Mn2 O16 H16 121.6 . .
O16 C24 H24A 109.5 . .
O16 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O16 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C25 O17 Gd2 133.2(5) . .
C25 O17 H17 113.4 . .
Gd2 O17 H17 113.4 . .
O17 C25 H25A 109.5 . .
O17 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O17 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4A N3 Mn2 122.6(6) . .
N4B N3 Mn2 112.9(7) . .
N5A N4A N3 177.3(15) . .
N5B N4B N3 168.2(17) . .
N13B N12B N11B 149(5) . .
O23 N21 O21 123.1(5) . .
O23 N21 O22 117.6(6) . .
O21 N21 O22 119.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.317(3) .
Gd1 O9 2.333(3) .
Gd1 O12 2.379(4) .
Gd1 O2 2.396(4) 2_665
Gd1 O10 2.422(4) .
Gd1 O13 2.468(4) .
Gd1 O1 2.479(3) .
Gd1 O3 2.493(4) .
Gd1 N2 2.610(5) .
Gd2 O5 2.370(4) .
Gd2 O3 2.413(4) .
Gd2 O4 2.417(4) .
Gd2 O8 2.422(4) .
Gd2 O7 2.426(4) .
Gd2 O17 2.430(4) .
Gd2 O15 2.436(4) 2_665
Gd2 O2 2.491(3) 2_665
Gd2 N1 2.614(4) .
Mn1 O9 1.888(4) .
Mn1 O5 1.893(3) 2_665
Mn1 O2 1.931(4) .
Mn1 O1 1.960(3) .
Mn1 O14 2.175(4) .
Mn1 O1 2.288(4) 2_665
Mn2 O7 1.902(4) .
Mn2 O12 1.913(4) .
Mn2 O3 1.964(4) .
Mn2 N3 1.969(5) .
Mn2 O16 2.199(5) .
Mn2 O4 2.285(4) .
O1 Mn1 2.288(4) 2_665
O1 H1 0.87(3) .
O2 Gd1 2.396(4) 2_665
O2 Gd2 2.491(3) 2_665
O2 H2 0.87(3) .
O3 H3 0.86(4) .
N1 C5 1.477(8) .
N1 C7 1.501(8) .
N1 C1 1.502(7) .
C1 C3 1.530(8) .
C1 C2 1.537(8) .
C1 C4 1.538(8) .
C2 O4 1.418(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O5 1.425(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O5 Mn1 1.893(3) 2_665
C4 O6 1.432(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O6 H6 1.03(4) .
C5 C6 1.528(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O7 1.410(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.500(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O8 1.435(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O8 H8 0.96(4) .
N2 C9 1.461(8) .
N2 C13 1.483(9) .
N2 C15 1.500(9) .
C9 C11 1.540(10) .
C9 C12 1.542(9) .
C9 C10 1.554(9) .
C10 O9 1.427(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O10 1.420(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
O10 H10 0.85(4) .
C12 O11 1.383(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
O11 H11 0.8400 .
C13 C14A 1.322(15) .
C13 C14B 1.480(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 H13C 0.9900 .
C13 H13D 0.9900 .
C14A O12 1.516(13) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14B O12 1.379(13) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15 C16 1.458(11) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O13 1.413(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O13 H13 0.91(4) .
O14 C17 1.268(7) .
O15 C17 1.248(7) .
O15 Gd2 2.436(4) 2_665
C17 C18 1.504(8) .
C18 C23 1.385(9) .
C18 C19 1.403(9) .
C19 C20 1.411(9) .
C19 H19A 0.9500 .
C20 C21 1.361(10) .
C20 H20A 0.9500 .
C21 C22 1.403(10) .
C21 H21A 0.9500 .
C22 C23 1.375(9) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
O16 C24 1.481(14) .
O16 H16 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O17 C25 1.407(9) .
O17 H17 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
N3 N4A 1.176(12) .
N3 N4B 1.260(15) .
N4A N5A 1.142(17) .
N4B N5B 1.14(2) .
N11B N12B 1.201(19) .
N12B N13B 1.156(19) .
N21 O23 1.244(7) .
N21 O21 1.248(7) .
N21 O22 1.270(7) .
O41 C41 1.50(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O23 0.87(3) 2.03(3) 2.897(6) 170(6) .
O2 H2 O21 0.87(3) 1.96(4) 2.774(6) 155(6) .
O3 H3 O22 0.86(4) 2.13(4) 2.900(6) 148(6) 1_455
O6 H6 Cl1A 1.03(4) 2.03(6) 2.963(6) 149(8) 1_665
O8 H8 O31 0.96(4) 1.74(4) 2.690(7) 168(7) .
O10 H10 O22 0.85(4) 1.89(4) 2.710(6) 164(7) 1_455
O11 H11 O31 0.84 2.10 2.819(9) 143.2 1_545
O13 H13 O14 0.91(4) 1.89(4) 2.781(6) 165(7) .
O16 H16 O41 0.95 1.80 2.672(11) 150.7 1_455
O17 H17 Cl1A 0.95 2.16 3.106(6) 172.0 1_565
