#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:47:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179674 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512606.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_4512606
loop_
_publ_author_name
'Chakraborty, Amit'
'Bag, Prasenjit'
'Goura, Joydeb'
'Bar, Arun Kumar'
'Sutter, Jean-Pascal'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Chair-Shaped MnII2LnIII4(Ln = Gd, Tb, Dy, Ho) Heterometallic Complexes
 Assembled from a Tricompartmental Aminobenzohydrazide Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              848
_journal_paper_doi               10.1021/cg501640y
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C66 H76 Cl2 Gd4 Mn2 N6 O22'
_chemical_formula_weight         2115.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                107.624(5)
_cell_angle_beta                 94.648(5)
_cell_angle_gamma                108.890(5)
_cell_formula_units_Z            1
_cell_length_a                   11.687(5)
_cell_length_b                   14.276(5)
_cell_length_c                   14.847(5)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.35
_cell_volume                     2189.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15264
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
;
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5521
_reflns_number_total             8072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501640y_si_002.cif
_cod_data_source_block           Mn2Gd4
_cod_depositor_comments
'Adding full bibliography for 4512606--4512609.cif.'
_cod_database_code               4512606
#BEGIN Tags that were not found in dictionaries:
_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_min   0.630
_shelx_estimated_absorpt_t_max   0.667
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.04852(3) 0.08230(3) 0.64275(3) 0.01897(12) Uani 1 1 d . .
Gd2 Gd 0.12046(3) 0.21119(3) 0.46248(3) 0.02039(12) Uani 1 1 d . .
Mn1 Mn 0.03582(10) 0.33645(9) 0.67959(8) 0.0225(3) Uani 1 1 d . .
Cl1 Cl -0.12223(19) 0.40059(18) 0.67259(15) 0.0389(6) Uani 1 1 d . .
O7 O -0.1097(4) -0.0532(4) 0.5153(3) 0.0180(11) Uani 1 1 d . .
O2 O 0.0647(4) -0.0747(4) 0.6520(3) 0.0235(12) Uani 1 1 d . .
O6 O -0.0183(5) 0.1859(4) 0.5672(4) 0.0222(13) Uani 1 1 d . .
N1 N 0.1608(5) 0.1272(5) 0.8114(4) 0.0216(14) Uani 1 1 d . .
O1 O 0.0356(5) -0.2736(4) 0.6005(4) 0.0289(13) Uani 1 1 d . .
O3 O 0.0538(5) 0.2435(4) 0.7618(3) 0.0248(12) Uani 1 1 d . .
O4 O 0.1612(4) 0.3710(4) 0.5903(3) 0.0226(12) Uani 1 1 d . .
O11 O 0.1167(5) -0.0244(4) 0.2813(4) 0.0287(13) Uani 1 1 d . .
O5 O 0.2400(5) 0.3821(4) 0.4357(4) 0.0286(13) Uani 1 1 d . .
C21 C 0.2992(7) 0.4715(6) 0.5195(6) 0.0258(19) Uani 1 1 d . .
O10 O 0.1866(5) 0.1518(4) 0.3202(4) 0.0288(13) Uani 1 1 d . .
C23 C 0.2571(7) 0.3952(6) 0.3445(5) 0.032(2) Uani 1 1 d . .
H23A H 0.2477 0.4610 0.3445 0.048 Uiso 1 1 calc R U
H23B H 0.1953 0.3354 0.2923 0.048 Uiso 1 1 calc R U
H23C H 0.3400 0.3982 0.3347 0.048 Uiso 1 1 calc R U
O8 O 0.2405(5) 0.2112(4) 0.6564(4) 0.0280(13) Uani 1 1 d . .
O9 O 0.3247(5) 0.2522(4) 0.5381(4) 0.0265(13) Uani 1 1 d . .
N2 N 0.1831(5) 0.2281(5) 0.8789(4) 0.0253(15) Uani 1 1 d . .
C28 C 0.5437(8) 0.2380(8) 0.6092(7) 0.052(3) Uani 1 1 d . .
H28A H 0.5064 0.1615 0.5753 0.078 Uiso 1 1 calc R U
H28B H 0.6255 0.2559 0.6468 0.078 Uiso 1 1 calc R U
H28C H 0.5518 0.2741 0.5621 0.078 Uiso 1 1 calc R U
C22 C 0.2537(7) 0.4604(6) 0.6020(5) 0.0217(18) Uani 1 1 d . .
C7 C 0.1298(7) -0.1015(6) 0.7105(5) 0.0223(17) Uani 1 1 d . .
C17 C 0.3087(6) 0.5404(6) 0.6891(5) 0.0208(17) Uani 1 1 d . .
N3 N 0.1869(5) 0.4642(5) 0.7926(4) 0.0230(15) Uani 1 1 d . .
C5 C 0.2777(7) -0.0670(6) 0.8523(6) 0.032(2) Uani 1 1 d . .
H5 H 0.3316 -0.0181 0.9111 0.038 Uiso 1 1 calc R U
C10 C 0.1411(7) 0.3849(6) 0.9152(6) 0.0285(19) Uani 1 1 d . .
C2 C 0.1194(7) -0.2073(6) 0.6840(5) 0.0239(18) Uani 1 1 d . .
C15 C 0.1688(7) 0.4730(6) 0.8890(6) 0.029(2) Uani 1 1 d . .
C33 C 0.3285(9) 0.0932(8) 0.1719(7) 0.0656(15) Uani 1 1 d . .
H33A H 0.3607 0.1678 0.2133 0.098 Uiso 1 1 calc R U
H33B H 0.3477 0.0871 0.1078 0.098 Uiso 1 1 calc R U
H33C H 0.3668 0.0541 0.2001 0.098 Uiso 1 1 calc R U
C29 C 0.1649(10) 0.0590(10) 0.2632(8) 0.0656(15) Uani 1 1 d . .
C25 C 0.4614(7) 0.2735(7) 0.6771(6) 0.032(2) Uani 1 1 d . .
C27 C 0.4550(8) 0.2248(8) 0.7552(7) 0.051(3) Uani 1 1 d . .
H27A H 0.4068 0.2519 0.8003 0.077 Uiso 1 1 calc R U
H27B H 0.5387 0.2434 0.7900 0.077 Uiso 1 1 calc R U
H27C H 0.4154 0.1478 0.7258 0.077 Uiso 1 1 calc R U
C3 C 0.1869(7) -0.2417(6) 0.7381(6) 0.033(2) Uani 1 1 d . .
H3 H 0.1771 -0.3142 0.7183 0.040 Uiso 1 1 calc R U
C20 C 0.3943(7) 0.5595(6) 0.5219(6) 0.0277(19) Uani 1 1 d . .
H20 H 0.4224 0.5657 0.4649 0.033 Uiso 1 1 calc R U
C8 C 0.2161(7) 0.0787(6) 0.8454(6) 0.0272(19) Uani 1 1 d . .
H8 H 0.2685 0.1164 0.9072 0.033 Uiso 1 1 calc R U
C6 C 0.2065(7) -0.0323(6) 0.7972(5) 0.0233(18) Uani 1 1 d . .
C18 C 0.4082(7) 0.6311(6) 0.6935(6) 0.034(2) Uani 1 1 d . .
H18 H 0.4474 0.6863 0.7537 0.041 Uiso 1 1 calc R U
C24 C 0.3336(7) 0.2417(5) 0.6193(5) 0.0202(17) Uani 1 1 d . .
C30 C 0.1950(10) 0.0494(9) 0.1635(7) 0.0656(15) Uani 1 1 d . .
C19 C 0.4482(7) 0.6394(6) 0.6110(6) 0.034(2) Uani 1 1 d . .
H19 H 0.5143 0.7013 0.6148 0.041 Uiso 1 1 calc R U
C16 C 0.2775(7) 0.5382(6) 0.7820(6) 0.0286(19) Uani 1 1 d . .
H16 H 0.3274 0.5950 0.8384 0.034 Uiso 1 1 calc R U
C9 C 0.1242(7) 0.2782(6) 0.8463(5) 0.0227(18) Uani 1 1 d . .
C1 C 0.0334(8) -0.3806(6) 0.5645(6) 0.035(2) Uani 1 1 d . .
H1A H 0.1152 -0.3791 0.5529 0.052 Uiso 1 1 calc R U
H1B H -0.0275 -0.4206 0.5041 0.052 Uiso 1 1 calc R U
H1C H 0.0109 -0.4145 0.6123 0.052 Uiso 1 1 calc R U
C12 C 0.1377(8) 0.4887(8) 1.0756(7) 0.050(3) Uani 1 1 d . .
H12 H 0.1271 0.4940 1.1395 0.060 Uiso 1 1 calc R U
C11 C 0.1263(7) 0.3935(7) 1.0087(6) 0.035(2) Uani 1 1 d . .
H11 H 0.1081 0.3327 1.0269 0.042 Uiso 1 1 calc R U
C14 C 0.1810(7) 0.5715(7) 0.9565(6) 0.035(2) Uani 1 1 d . .
H14 H 0.1998 0.6327 0.9388 0.042 Uiso 1 1 calc R U
C26 C 0.5152(8) 0.3930(7) 0.7211(6) 0.043(2) Uani 1 1 d . .
H26A H 0.5218 0.4230 0.6697 0.065 Uiso 1 1 calc R U
H26B H 0.5973 0.4156 0.7605 0.065 Uiso 1 1 calc R U
H26C H 0.4613 0.4175 0.7617 0.065 Uiso 1 1 calc R U
C4 C 0.2705(8) -0.1685(7) 0.8228(6) 0.043(2) Uani 1 1 d . .
H4 H 0.3213 -0.1901 0.8589 0.052 Uiso 1 1 calc R U
C13 C 0.1650(8) 0.5765(7) 1.0480(6) 0.041(2) Uani 1 1 d . .
H13 H 0.1728 0.6423 1.0939 0.049 Uiso 1 1 calc R U
C32 C 0.1203(10) 0.1061(8) 0.1174(7) 0.0656(15) Uani 1 1 d . .
H32A H 0.1650 0.1827 0.1434 0.098 Uiso 1 1 calc R U
H32B H 0.0381 0.0895 0.1334 0.098 Uiso 1 1 calc R U
H32C H 0.1122 0.0806 0.0471 0.098 Uiso 1 1 calc R U
C31 C 0.1413(10) -0.0679(8) 0.0959(7) 0.0656(15) Uani 1 1 d . .
H31A H 0.1503 -0.0722 0.0299 0.098 Uiso 1 1 calc R U
H31B H 0.0538 -0.0987 0.0975 0.098 Uiso 1 1 calc R U
H31C H 0.1861 -0.1070 0.1177 0.098 Uiso 1 1 calc R U
H7 H -0.043(9) 0.029(7) 0.677(7) 0.08(3) Uiso 1 1 d . .
H6 H -0.084(6) 0.156(5) 0.538(5) 0.007(19) Uiso 1 1 d . .
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
O8 Gd1 O2 112.66(17) . .
O8 Gd1 O11 146.79(17) . 2_556
O2 Gd1 O11 78.60(18) . 2_556
O8 Gd1 O7 136.54(17) . .
O2 Gd1 O7 76.03(16) . .
O11 Gd1 O7 75.61(17) 2_556 .
O8 Gd1 O6 80.89(18) . .
O2 Gd1 O6 154.89(17) . .
O11 Gd1 O6 101.86(19) 2_556 .
O7 Gd1 O6 79.77(17) . .
O8 Gd1 O3 73.87(18) . .
O2 Gd1 O3 133.60(17) . .
O11 Gd1 O3 76.28(18) 2_556 .
O7 Gd1 O3 132.27(16) . .
O6 Gd1 O3 69.31(17) . .
O8 Gd1 O7 69.85(16) . 2_556
O2 Gd1 O7 92.58(16) . 2_556
O11 Gd1 O7 142.82(17) 2_556 2_556
O7 Gd1 O7 67.21(19) . 2_556
O6 Gd1 O7 71.71(16) . 2_556
O3 Gd1 O7 129.83(16) . 2_556
O8 Gd1 N1 75.56(18) . .
O2 Gd1 N1 73.45(17) . .
O11 Gd1 N1 78.44(19) 2_556 .
O7 Gd1 N1 143.09(17) . .
O6 Gd1 N1 131.54(18) . .
O3 Gd1 N1 63.71(18) . .
O7 Gd1 N1 133.87(17) 2_556 .
O8 Gd1 Mn1 66.80(13) . .
O2 Gd1 Mn1 168.60(12) . .
O11 Gd1 Mn1 95.96(13) 2_556 .
O7 Gd1 Mn1 112.57(11) . .
O6 Gd1 Mn1 35.80(12) . .
O3 Gd1 Mn1 35.04(12) . .
O7 Gd1 Mn1 97.67(11) 2_556 .
N1 Gd1 Mn1 95.74(13) . .
O8 Gd1 Gd2 56.71(13) . .
O2 Gd1 Gd2 131.05(12) . .
O11 Gd1 Gd2 139.13(13) 2_556 .
O7 Gd1 Gd2 84.82(12) . .
O6 Gd1 Gd2 38.60(13) . .
O3 Gd1 Gd2 92.13(13) . .
O7 Gd1 Gd2 38.67(11) 2_556 .
N1 Gd1 Gd2 131.33(13) . .
Mn1 Gd1 Gd2 59.00(3) . .
O8 Gd1 Gd2 140.62(12) . 2_556
O2 Gd1 Gd2 39.75(11) . 2_556
O11 Gd1 Gd2 67.80(13) 2_556 2_556
O7 Gd1 Gd2 37.01(11) . 2_556
O6 Gd1 Gd2 116.73(13) . 2_556
O3 Gd1 Gd2 144.08(13) . 2_556
O7 Gd1 Gd2 82.29(11) 2_556 2_556
N1 Gd1 Gd2 108.18(13) . 2_556
Mn1 Gd1 Gd2 146.82(3) . 2_556
Gd2 Gd1 Gd2 114.41(2) . 2_556
O8 Gd1 Gd1 102.55(12) . 2_556
O2 Gd1 Gd1 83.41(12) . 2_556
O11 Gd1 Gd1 109.90(13) 2_556 2_556
O7 Gd1 Gd1 34.30(12) . 2_556
O6 Gd1 Gd1 72.76(13) . 2_556
O3 Gd1 Gd1 141.99(12) . 2_556
O7 Gd1 Gd1 32.92(11) 2_556 2_556
N1 Gd1 Gd1 153.49(13) . 2_556
Mn1 Gd1 Gd1 107.93(3) . 2_556
Gd2 Gd1 Gd1 57.96(3) . 2_556
Gd2 Gd1 Gd1 56.447(12) 2_556 2_556
O8 Gd1 H7 154(4) . .
O2 Gd1 H7 67(4) . .
O11 Gd1 H7 13(4) 2_556 .
O7 Gd1 H7 69(4) . .
O6 Gd1 H7 110(4) . .
O3 Gd1 H7 88(4) . .
O7 Gd1 H7 135(4) 2_556 .
N1 Gd1 H7 80(4) . .
Mn1 Gd1 H7 108(4) . .
Gd2 Gd1 H7 144(4) . .
Gd2 Gd1 H7 56(4) 2_556 .
Gd1 Gd1 H7 103(4) 2_556 .
O10 Gd2 O7 87.36(17) . 2_556
O10 Gd2 O6 151.29(18) . .
O7 Gd2 O6 74.35(17) 2_556 .
O10 Gd2 O4 138.65(17) . .
O7 Gd2 O4 123.69(16) 2_556 .
O6 Gd2 O4 69.65(17) . .
O10 Gd2 O9 84.91(18) . .
O7 Gd2 O9 77.75(16) 2_556 .
O6 Gd2 O9 111.72(18) . .
O4 Gd2 O9 77.23(17) . .
O10 Gd2 O2 74.55(17) . 2_556
O7 Gd2 O2 74.67(16) 2_556 2_556
O6 Gd2 O2 79.30(17) . 2_556
O4 Gd2 O2 135.21(16) . 2_556
O9 Gd2 O2 146.08(16) . 2_556
O10 Gd2 O1 98.29(18) . 2_556
O7 Gd2 O1 133.95(16) 2_556 2_556
O6 Gd2 O1 80.01(18) . 2_556
O4 Gd2 O1 79.78(16) . 2_556
O9 Gd2 O1 148.08(17) . 2_556
O2 Gd2 O1 63.29(16) 2_556 2_556
O10 Gd2 O5 76.89(17) . .
O7 Gd2 O5 151.21(17) 2_556 .
O6 Gd2 O5 128.41(17) . .
O4 Gd2 O5 62.95(17) . .
O9 Gd2 O5 76.98(17) . .
O2 Gd2 O5 122.43(16) 2_556 .
O1 Gd2 O5 72.94(17) 2_556 .
O10 Gd2 Mn1 172.46(13) . .
O7 Gd2 Mn1 99.74(12) 2_556 .
O6 Gd2 Mn1 35.40(13) . .
O4 Gd2 Mn1 34.28(12) . .
O9 Gd2 Mn1 94.10(13) . .
O2 Gd2 Mn1 109.62(12) 2_556 .
O1 Gd2 Mn1 78.63(12) 2_556 .
O5 Gd2 Mn1 95.60(12) . .
O10 Gd2 Gd1 128.40(13) . .
O7 Gd2 Gd1 41.09(12) 2_556 .
O6 Gd2 Gd1 39.10(12) . .
O4 Gd2 Gd1 85.90(12) . .
O9 Gd2 Gd1 81.99(13) . .
O2 Gd2 Gd1 89.87(12) 2_556 .
O1 Gd2 Gd1 118.18(13) 2_556 .
O5 Gd2 Gd1 145.41(11) . .
Mn1 Gd2 Gd1 58.66(3) . .
O10 Gd2 Gd1 73.22(13) . 2_556
O7 Gd2 Gd1 37.62(11) 2_556 2_556
O6 Gd2 Gd1 78.90(12) . 2_556
O4 Gd2 Gd1 148.07(12) . 2_556
O9 Gd2 Gd1 110.69(12) . 2_556
O2 Gd2 Gd1 37.75(11) 2_556 2_556
O1 Gd2 Gd1 100.53(12) 2_556 2_556
O5 Gd2 Gd1 148.12(12) . 2_556
Mn1 Gd2 Gd1 114.01(3) . 2_556
Gd1 Gd2 Gd1 65.59(2) . 2_556
O4 Mn1 O3 120.1(2) . .
O4 Mn1 O6 78.9(2) . .
O3 Mn1 O6 80.12(19) . .
O4 Mn1 N3 82.7(2) . .
O3 Mn1 N3 84.7(2) . .
O6 Mn1 N3 145.8(2) . .
O4 Mn1 Cl1 115.09(15) . .
O3 Mn1 Cl1 124.79(16) . .
O6 Mn1 Cl1 108.60(15) . .
N3 Mn1 Cl1 105.22(17) . .
O4 Mn1 Gd1 93.40(13) . .
O3 Mn1 Gd1 41.39(13) . .
O6 Mn1 Gd1 40.59(14) . .
N3 Mn1 Gd1 113.22(16) . .
Cl1 Mn1 Gd1 134.64(7) . .
O4 Mn1 Gd2 39.34(13) . .
O3 Mn1 Gd2 101.42(14) . .
O6 Mn1 Gd2 39.59(15) . .
N3 Mn1 Gd2 116.22(17) . .
Cl1 Mn1 Gd2 119.91(7) . .
Gd1 Mn1 Gd2 62.34(2) . .
Gd2 O7 Gd1 105.37(17) 2_556 .
Gd2 O7 Gd1 100.24(17) 2_556 2_556
Gd1 O7 Gd1 112.79(19) . 2_556
C7 O2 Gd1 136.9(4) . .
C7 O2 Gd2 119.2(4) . 2_556
Gd1 O2 Gd2 102.50(17) . 2_556
Mn1 O6 Gd2 105.0(2) . .
Mn1 O6 Gd1 103.6(2) . .
Gd2 O6 Gd1 102.30(19) . .
Mn1 O6 H6 123(5) . .
Gd2 O6 H6 110(5) . .
Gd1 O6 H6 112(5) . .
C8 N1 N2 111.0(6) . .
C8 N1 Gd1 130.5(5) . .
N2 N1 Gd1 117.9(4) . .
C2 O1 C1 115.9(6) . .
C2 O1 Gd2 118.4(4) . 2_556
C1 O1 Gd2 124.9(4) . 2_556
C9 O3 Mn1 125.5(5) . .
C9 O3 Gd1 119.0(4) . .
Mn1 O3 Gd1 103.6(2) . .
C22 O4 Mn1 129.9(4) . .
C22 O4 Gd2 123.5(4) . .
Mn1 O4 Gd2 106.4(2) . .
C29 O11 Gd1 133.5(6) . 2_556
C21 O5 C23 117.0(6) . .
C21 O5 Gd2 116.0(4) . .
C23 O5 Gd2 126.9(4) . .
C20 C21 C22 122.9(7) . .
C20 C21 O5 123.9(7) . .
C22 C21 O5 113.2(6) . .
C29 O10 Gd2 130.9(6) . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C24 O8 Gd1 148.2(5) . .
C24 O9 Gd2 113.9(5) . .
C9 N2 N1 112.0(6) . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O4 C22 C17 124.3(7) . .
O4 C22 C21 117.2(6) . .
C17 C22 C21 118.5(7) . .
O2 C7 C6 124.4(7) . .
O2 C7 C2 118.4(6) . .
C6 C7 C2 117.1(7) . .
C22 C17 C18 119.6(7) . .
C22 C17 C16 125.2(7) . .
C18 C17 C16 115.2(7) . .
C16 N3 C15 117.8(7) . .
C16 N3 Mn1 127.6(5) . .
C15 N3 Mn1 113.9(5) . .
C4 C5 C6 121.2(8) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C15 C10 C11 119.5(8) . .
C15 C10 C9 122.8(8) . .
C11 C10 C9 117.7(8) . .
O1 C2 C3 123.0(7) . .
O1 C2 C7 114.5(6) . .
C3 C2 C7 122.6(7) . .
C10 C15 C14 120.5(8) . .
C10 C15 N3 119.3(7) . .
C14 C15 N3 120.2(8) . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O11 C29 O10 125.3(10) . .
O11 C29 C30 118.6(10) . .
O10 C29 C30 116.1(11) . .
C24 C25 C26 107.8(7) . .
C24 C25 C27 110.4(7) . .
C26 C25 C27 110.5(7) . .
C24 C25 C28 109.4(7) . .
C26 C25 C28 108.2(7) . .
C27 C25 C28 110.5(7) . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C2 C3 C4 119.2(7) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C21 C20 C19 117.4(8) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
N1 C8 C6 125.8(7) . .
N1 C8 H8 117.1 . .
C6 C8 H8 117.1 . .
C7 C6 C5 120.3(7) . .
C7 C6 C8 125.6(7) . .
C5 C6 C8 113.9(7) . .
C19 C18 C17 120.0(7) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
O9 C24 O8 122.7(7) . .
O9 C24 C25 118.1(7) . .
O8 C24 C25 119.0(7) . .
C33 C30 C29 109.6(9) . .
C33 C30 C31 110.4(9) . .
C29 C30 C31 110.2(9) . .
C33 C30 C32 114.7(10) . .
C29 C30 C32 106.9(9) . .
C31 C30 C32 104.8(9) . .
C18 C19 C20 121.6(8) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
N3 C16 C17 124.4(7) . .
N3 C16 H16 117.8 . .
C17 C16 H16 117.8 . .
O3 C9 N2 126.1(7) . .
O3 C9 C10 119.1(7) . .
N2 C9 C10 114.9(6) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C11 C12 C13 118.7(10) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C12 C11 C10 121.0(9) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C13 C14 C15 118.2(9) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C5 C4 C3 119.3(8) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C14 C13 C12 122.0(8) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.343(5) .
Gd1 O2 2.353(5) .
Gd1 O11 2.359(6) 2_556
Gd1 O7 2.375(4) .
Gd1 O6 2.381(5) .
Gd1 O3 2.419(5) .
Gd1 O7 2.463(5) 2_556
Gd1 N1 2.521(6) .
Gd1 Mn1 3.5561(17) .
Gd1 Gd2 3.6881(11) .
Gd1 Gd2 3.7516(13) 2_556
Gd1 Gd1 4.0299(14) 2_556
Gd1 H7 1.34(10) .
Gd2 O10 2.320(5) .
Gd2 O7 2.342(5) 2_556
Gd2 O6 2.355(5) .
Gd2 O4 2.358(5) .
Gd2 O9 2.359(5) .
Gd2 O2 2.457(5) 2_556
Gd2 O1 2.505(5) 2_556
Gd2 O5 2.555(5) .
Gd2 Mn1 3.5691(15) .
Gd2 Gd1 3.7516(13) 2_556
Mn1 O4 2.095(5) .
Mn1 O3 2.100(5) .
Mn1 O6 2.140(5) .
Mn1 N3 2.200(6) .
Mn1 Cl1 2.320(2) .
O7 Gd2 2.342(5) 2_556
O7 Gd1 2.463(5) 2_556
O2 C7 1.327(8) .
O2 Gd2 2.457(5) 2_556
O6 H6 0.76(6) .
N1 C8 1.265(9) .
N1 N2 1.410(8) .
O1 C2 1.372(9) .
O1 C1 1.448(8) .
O1 Gd2 2.505(5) 2_556
O3 C9 1.300(8) .
O4 C22 1.330(9) .
O11 C29 1.262(12) .
O11 Gd1 2.359(6) 2_556
O5 C21 1.408(9) .
O5 C23 1.444(9) .
C21 C20 1.371(10) .
C21 C22 1.405(11) .
O10 C29 1.266(12) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O8 C24 1.270(9) .
O9 C24 1.259(8) .
N2 C9 1.303(9) .
C28 C25 1.536(12) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C22 C17 1.374(10) .
C7 C6 1.382(10) .
C7 C2 1.401(10) .
C17 C18 1.411(10) .
C17 C16 1.462(11) .
N3 C16 1.290(9) .
N3 C15 1.438(10) .
C5 C4 1.353(11) .
C5 C6 1.418(10) .
C5 H5 0.9500 .
C10 C15 1.375(11) .
C10 C11 1.387(11) .
C10 C9 1.494(10) .
C2 C3 1.377(10) .
C15 C14 1.413(10) .
C33 C30 1.460(13) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C29 C30 1.526(14) .
C25 C24 1.514(10) .
C25 C26 1.515(11) .
C25 C27 1.517(11) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C3 C4 1.404(11) .
C3 H3 0.9500 .
C20 C19 1.391(10) .
C20 H20 0.9500 .
C8 C6 1.490(10) .
C8 H8 0.9500 .
C18 C19 1.371(11) .
C18 H18 0.9500 .
C30 C31 1.551(13) .
C30 C32 1.606(15) .
C19 H19 0.9500 .
C16 H16 0.9500 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C12 C11 1.377(11) .
C12 C13 1.384(13) .
C12 H12 0.9500 .
C11 H11 0.9500 .
C14 C13 1.370(12) .
C14 H14 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C4 H4 0.9500 .
C13 H13 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.275 0.125 17 3 ' '
2 0.024 0.725 0.875 17 3 ' '
3 0.500 0.868 0.368 488 204 ' '
