#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:33:20 +0200 (mar 06 de oct de 2020) $
#$Revision: 257859 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/96/7059629.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_7059629
loop_
_publ_author_name
'Yin, Jia-Jia'
'Chen, Cheng'
'Zhuang, Gui-Lin'
'Zheng, Jun'
'Zheng, Xiu-Ying'
'Shao, Feng'
_publ_section_title
;
 Syntheses, structures and magnetic properties of novel tetrameric Ln2Mn2
 and ring-like Ln4Mn4 clusters
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9837
_journal_page_last               9843
_journal_paper_doi               10.1039/D0NJ01517B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C18 H18 Gd Mn N5 O11, C18 H17 Gd Mn N5 O11, 2(Cl O4), 3(O)'
_chemical_formula_sum            'C36 H50 Cl2 Gd2 Mn2 N10 O33'
_chemical_formula_weight         1646.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.204(4)
_cell_angle_beta                 99.148(4)
_cell_angle_gamma                98.362(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4122(6)
_cell_length_b                   14.3812(6)
_cell_length_c                   14.5701(7)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.73
_cell_measurement_theta_min      4.01
_cell_volume                     2906.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24441
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        63.991
_diffrn_reflns_theta_max         63.991
_diffrn_reflns_theta_min         3.153
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    19.726
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_correction_T_min  0.1140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.922
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9414
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1737P)²+37.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.3459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4673
_reflns_number_total             9414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01517b2.cif
_cod_data_source_block           Gd2Mn2
_cod_depositor_comments
;Adding full bibliography for 7059628--7059633.cif.

 Adding full bibliography for 7059628--7059633.cif.
;
_cod_database_code               7059629
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl05-O21 = Cl05-O22 = Cl05-O20 = Cl05-O19
 1.5 with sigma of 0.02
 O20-O19
 2 with sigma of 0.02
 O24-O23 \\sim O26-O25
 with sigma of 0.02
 O21-O19 \\sim O20-O22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl06 \\sim O23 \\sim O24 \\sim O25 \\sim O26: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Cl05 \\sim O19 \\sim O20 \\sim O21 \\sim O22: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
O10 \\sim N6 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim N2 \\sim C12 \\sim O2: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C16 \\sim C15 \\sim C14 \\sim C13 \\sim N3 \\sim C17 \\sim C18 \\sim O3: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C35 \\sim C36 \\sim N8 \\sim O12 \\sim C34 \\sim C33 \\sim C32 \\sim C31:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C25 \\sim C29 \\sim N7 \\sim O11 \\sim C30 \\sim C28 \\sim C26 \\sim C27:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O17 \\sim O18 \\sim N10 \\sim O16: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
O5 \\sim N4 \\sim O4 \\sim O6: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.88801(9) 0.27131(9) 0.95831(9) 0.0405(4) Uani 1 1 d . . . . .
Mn1 Mn 0.9083(2) 0.0369(2) 0.9509(2) 0.0356(8) Uani 1 1 d . . . . .
O1 O 0.9045(9) 0.1450(10) 1.0432(10) 0.038(3) Uani 1 1 d . . . . .
O1W O 0.9362(12) 0.3228(12) 0.8220(12) 0.059(5) Uani 1 1 d . . . . .
O2 O 0.9368(9) -0.0479(11) 1.0319(11) 0.046(3) Uani 1 1 d . U . . .
O2W O 0.8113(13) 0.4050(13) 0.9630(15) 0.069(5) Uani 1 1 d . . . . .
O3 O 0.8922(10) 0.1229(11) 0.8681(11) 0.046(3) Uani 1 1 d . U . . .
O4 O 1.0604(12) 0.2733(13) 1.0061(15) 0.070(4) Uani 1 1 d . U . . .
O5 O 1.1666(13) 0.3980(14) 1.0608(17) 0.080(4) Uani 1 1 d . U . . .
O6 O 1.0219(12) 0.4103(13) 1.0168(15) 0.074(4) Uani 1 1 d . U . . .
O7 O 0.7287(11) 0.2245(11) 0.8359(11) 0.046(4) Uani 1 1 d . . . . .
O8 O 0.5945(11) 0.1771(16) 0.8788(13) 0.068(6) Uani 1 1 d . . . . .
O9 O 0.7286(11) 0.2143(12) 0.9826(11) 0.048(4) Uani 1 1 d . . . . .
N1 N 0.8966(15) 0.3170(16) 1.1337(15) 0.060(6) Uani 1 1 d . . . . .
N2 N 0.7639(12) -0.0335(14) 0.9650(14) 0.047(3) Uani 1 1 d . U . . .
N3 N 0.8880(13) -0.0578(14) 0.8232(14) 0.048(3) Uani 1 1 d . U . . .
N4 N 1.0882(16) 0.3665(17) 1.0297(19) 0.073(3) Uani 1 1 d . U . . .
N5 N 0.6813(14) 0.2051(15) 0.8995(17) 0.052(5) Uani 1 1 d . . . . .
C1 C 0.899(2) 0.4054(19) 1.178(2) 0.069(8) Uani 1 1 d . . . . .
H1 H 0.9098 0.4555 1.1440 0.083 Uiso 1 1 calc R . . . .
C2 C 0.888(2) 0.429(2) 1.270(2) 0.067(8) Uani 1 1 d . . . . .
H2 H 0.8863 0.4917 1.2964 0.080 Uiso 1 1 calc R . . . .
C3 C 0.8800(19) 0.353(2) 1.324(2) 0.066(8) Uani 1 1 d . . . . .
H3 H 0.8762 0.3657 1.3884 0.080 Uiso 1 1 calc R . . . .
C4 C 0.8777(14) 0.260(2) 1.2786(16) 0.050(6) Uani 1 1 d . . . . .
H4 H 0.8719 0.2095 1.3123 0.060 Uiso 1 1 calc R . . . .
C5 C 0.8842(13) 0.2427(17) 1.1800(16) 0.041(5) Uani 1 1 d . . . . .
C6 C 0.8799(15) 0.1441(17) 1.1331(17) 0.045(6) Uani 1 1 d . . . . .
H6A H 0.9242 0.1129 1.1713 0.053 Uiso 1 1 calc R . . . .
H6B H 0.8153 0.1081 1.1266 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6758(14) -0.0223(18) 0.9221(18) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.6708 0.0149 0.8740 0.059 Uiso 1 1 calc R . . . .
C8 C 0.5938(16) -0.0650(18) 0.9482(19) 0.052(3) Uani 1 1 d . U . . .
H8 H 0.5332 -0.0602 0.9161 0.062 Uiso 1 1 calc R . . . .
C9 C 0.6027(15) -0.1126(18) 1.0191(18) 0.051(3) Uani 1 1 d . U . . .
H9 H 0.5473 -0.1361 1.0408 0.061 Uiso 1 1 calc R . . . .
C10 C 0.6916(14) -0.1301(18) 1.0644(19) 0.050(3) Uani 1 1 d . U . . .
H10 H 0.6969 -0.1686 1.1113 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7686(14) -0.0864(18) 1.0341(18) 0.047(2) Uani 1 1 d . U . . .
C12 C 0.8678(14) -0.0930(18) 1.0818(18) 0.046(3) Uani 1 1 d . U . . .
H12A H 0.8796 -0.0610 1.1476 0.056 Uiso 1 1 calc R . . . .
H12B H 0.8740 -0.1601 1.0811 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8813(16) -0.1502(18) 0.8156(18) 0.049(3) Uani 1 1 d . U . . .
H13 H 0.8855 -0.1788 0.8699 0.059 Uiso 1 1 calc R . . . .
C14 C 0.8678(16) -0.2066(19) 0.7260(18) 0.051(3) Uani 1 1 d . U . . .
H14 H 0.8640 -0.2730 0.7210 0.061 Uiso 1 1 calc R . . . .
C15 C 0.8604(16) -0.1686(18) 0.6499(19) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.8516 -0.2073 0.5904 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8661(16) -0.0646(18) 0.6573(18) 0.051(3) Uani 1 1 d . U . . .
H16 H 0.8603 -0.0346 0.6039 0.061 Uiso 1 1 calc R . . . .
C17 C 0.8804(16) -0.0138(18) 0.7483(18) 0.048(2) Uani 1 1 d . U . . .
C18 C 0.8916(17) 0.0933(18) 0.7684(17) 0.047(3) Uani 1 1 d . U . . .
H18A H 0.9515 0.1221 0.7521 0.057 Uiso 1 1 calc R . . . .
H18B H 0.8388 0.1145 0.7304 0.057 Uiso 1 1 calc R . . . .
Gd2 Gd 0.63311(9) 0.23826(10) 0.53053(9) 0.0420(4) Uani 1 1 d . . . . .
Mn2 Mn 0.5992(2) 0.4701(3) 0.5420(2) 0.0398(8) Uani 1 1 d . . . . .
O3W O 0.5884(12) 0.1825(12) 0.6672(11) 0.056(4) Uani 1 1 d . . . . .
O4W O 0.7129(14) 0.1047(13) 0.5277(14) 0.068(5) Uani 1 1 d . . . . .
O10 O 0.6053(9) 0.3656(11) 0.4483(11) 0.043(3) Uani 1 1 d . U . . .
O11 O 0.5541(9) 0.5537(11) 0.4634(11) 0.043(3) Uani 1 1 d . U . . .
O12 O 0.6262(10) 0.3853(11) 0.6258(11) 0.046(3) Uani 1 1 d . U . . .
O13 O 0.7920(11) 0.3145(14) 0.5142(12) 0.055(4) Uani 1 1 d . . . . .
O14 O 0.9188(13) 0.3616(19) 0.6195(15) 0.087(7) Uani 1 1 d . . . . .
O15 O 0.7895(11) 0.2889(13) 0.6541(12) 0.051(4) Uani 1 1 d . . . . .
O16 O 0.5123(13) 0.0912(13) 0.4611(15) 0.069(3) Uani 1 1 d . U . . .
O17 O 0.3596(13) 0.0822(15) 0.4406(17) 0.080(4) Uani 1 1 d . U . . .
O18 O 0.4574(12) 0.2182(13) 0.4892(15) 0.067(3) Uani 1 1 d . U . . .
N6 N 0.6302(12) 0.2025(15) 0.3539(14) 0.049(3) Uani 1 1 d . U . . .
N7 N 0.7362(12) 0.5522(14) 0.5129(15) 0.048(3) Uani 1 1 d . U . . .
N8 N 0.6156(12) 0.5608(14) 0.6674(14) 0.047(3) Uani 1 1 d . U . . .
N9 N 0.8371(13) 0.3204(15) 0.5945(14) 0.046(5) Uani 1 1 d . . . . .
N10 N 0.4406(17) 0.1325(18) 0.4667(19) 0.069(3) Uani 1 1 d . U . . .
C19 C 0.6361(15) 0.1128(19) 0.3075(18) 0.051(3) Uani 1 1 d . U . . .
H19 H 0.6361 0.0614 0.3408 0.061 Uiso 1 1 calc R . . . .
C20 C 0.6416(15) 0.099(2) 0.2172(18) 0.051(3) Uani 1 1 d . U . . .
H20 H 0.6495 0.0387 0.1878 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6363(15) 0.1686(19) 0.1675(18) 0.049(3) Uani 1 1 d . U . . .
H21 H 0.6372 0.1566 0.1026 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6294(15) 0.2577(19) 0.2095(17) 0.048(3) Uani 1 1 d . U . . .
H22 H 0.6255 0.3073 0.1741 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6281(15) 0.2736(18) 0.3052(17) 0.047(2) Uani 1 1 d . U . . .
C24 C 0.6260(15) 0.3672(17) 0.3575(16) 0.044(3) Uani 1 1 d . U . . .
H24A H 0.6881 0.4078 0.3629 0.053 Uiso 1 1 calc R . . . .
H24B H 0.5780 0.3963 0.3215 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8295(15) 0.5533(18) 0.5448(19) 0.050(3) Uani 1 1 d . U . . .
H25 H 0.8455 0.5204 0.5948 0.060 Uiso 1 1 calc R . . . .
C26 C 0.9026(15) 0.5988(18) 0.5094(18) 0.051(3) Uani 1 1 d . U . . .
H26 H 0.9663 0.5930 0.5302 0.061 Uiso 1 1 calc R . . . .
C27 C 0.8784(15) 0.6540(18) 0.4415(18) 0.051(3) Uani 1 1 d . U . . .
H27 H 0.9274 0.6921 0.4214 0.061 Uiso 1 1 calc R . . . .
C28 C 0.7850(14) 0.6545(17) 0.4028(18) 0.049(3) Uani 1 1 d . U . . .
H28 H 0.7677 0.6855 0.3516 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7170(14) 0.6042(17) 0.4467(18) 0.047(2) Uani 1 1 d . U . . .
C30 C 0.6130(14) 0.6060(18) 0.4087(17) 0.045(3) Uani 1 1 d . U . . .
H30A H 0.6019 0.6721 0.4139 0.054 Uiso 1 1 calc R . . . .
H30B H 0.5965 0.5765 0.3420 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6166(15) 0.6596(18) 0.6781(18) 0.048(3) Uani 1 1 d . U . . .
H31 H 0.6125 0.6892 0.6245 0.058 Uiso 1 1 calc R . . . .
C32 C 0.6232(15) 0.7125(19) 0.7633(18) 0.051(3) Uani 1 1 d . U . . .
H32 H 0.6256 0.7788 0.7709 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6265(15) 0.6629(19) 0.8426(19) 0.052(3) Uani 1 1 d . U . . .
H33 H 0.6264 0.6960 0.9030 0.063 Uiso 1 1 calc R . . . .
C34 C 0.6296(15) 0.5720(19) 0.8302(18) 0.051(3) Uani 1 1 d . U . . .
H34 H 0.6353 0.5417 0.8834 0.061 Uiso 1 1 calc R . . . .
C35 C 0.6250(15) 0.5181(18) 0.7426(17) 0.047(2) Uani 1 1 d . U . . .
C36 C 0.6269(15) 0.4145(18) 0.7197(17) 0.047(3) Uani 1 1 d . U . . .
H36 H 0.6284 0.3735 0.7645 0.057 Uiso 1 1 calc R . . . .
Cl05 Cl 0.8560(7) -0.0868(9) 0.3526(7) 0.115(3) Uani 1 1 d D U . . .
O19 O 0.9296(15) -0.1479(18) 0.354(2) 0.132(5) Uani 1 1 d D U . . .
O20 O 0.8096(16) -0.158(2) 0.2637(14) 0.130(5) Uani 1 1 d D U . . .
O21 O 0.8882(19) 0.0099(15) 0.339(2) 0.127(5) Uani 1 1 d D U . . .
O22 O 0.7908(18) -0.084(2) 0.4199(17) 0.124(5) Uani 1 1 d D U . . .
Cl06 Cl 0.3845(9) 0.3780(9) 0.8668(9) 0.126(3) Uani 1 1 d . U . . .
O23 O 0.462(2) 0.335(2) 0.931(2) 0.139(5) Uani 1 1 d D U . . .
O24 O 0.348(2) 0.311(3) 0.792(2) 0.138(5) Uani 1 1 d D U . . .
O25 O 0.419(2) 0.467(2) 0.845(2) 0.136(5) Uani 1 1 d D U . . .
O26 O 0.302(2) 0.388(2) 0.916(2) 0.129(5) Uani 1 1 d D U . . .
O5W O 1.1180(14) 0.3313(19) 0.7983(15) 0.093(7) Uani 1 1 d . . . . .
O7W O 0.4111(16) 0.1491(19) 0.695(2) 0.106(8) Uani 1 1 d . . . . .
O6W O 0.639(2) 0.401(2) 1.009(2) 0.125(10) Uani 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Gd1 Mn1 32.8(4) . . ?
O1 Gd1 O1W 138.1(6) . . ?
O1 Gd1 O4 72.8(5) . . ?
O1 Gd1 O6 112.0(6) . . ?
O1 Gd1 O7 108.3(5) . . ?
O1 Gd1 O9 75.0(5) . . ?
O1 Gd1 N1 65.9(6) . . ?
O1 Gd1 N4 93.1(6) . . ?
O1 Gd1 N5 91.9(5) . . ?
O1W Gd1 Mn1 108.7(5) . . ?
O1W Gd1 O4 82.8(6) . . ?
O1W Gd1 O6 73.4(7) . . ?
O1W Gd1 O7 78.6(5) . . ?
O1W Gd1 O9 128.7(6) . . ?
O1W Gd1 N1 144.6(7) . . ?
O1W Gd1 N4 77.1(7) . . ?
O1W Gd1 N5 103.9(6) . . ?
O2W Gd1 Mn1 157.1(4) . . ?
O2W Gd1 O1 138.3(6) . . ?
O2W Gd1 O1W 83.6(7) . . ?
O2W Gd1 O3 143.8(6) . . ?
O2W Gd1 O4 126.3(6) . . ?
O2W Gd1 O6 76.1(6) . . ?
O2W Gd1 O7 72.3(6) . . ?
O2W Gd1 O9 74.8(6) . . ?
O2W Gd1 N1 79.2(7) . . ?
O2W Gd1 N4 100.1(7) . . ?
O2W Gd1 N5 71.4(6) . . ?
O3 Gd1 Mn1 31.3(4) . . ?
O3 Gd1 O1 64.0(5) . . ?
O3 Gd1 O1W 80.0(6) . . ?
O3 Gd1 O4 83.3(6) . . ?
O3 Gd1 O6 128.2(6) . . ?
O3 Gd1 O7 73.0(5) . . ?
O3 Gd1 O9 90.9(5) . . ?
O3 Gd1 N1 129.9(6) . . ?
O3 Gd1 N4 107.2(6) . . ?
O3 Gd1 N5 81.6(6) . . ?
O4 Gd1 Mn1 75.4(4) . . ?
O4 Gd1 O6 50.2(6) . . ?
O4 Gd1 O7 151.9(6) . . ?
O4 Gd1 N1 82.9(7) . . ?
O4 Gd1 N4 26.2(6) . . ?
O4 Gd1 N5 162.2(6) . . ?
O6 Gd1 Mn1 125.4(4) . . ?
O6 Gd1 O7 139.6(6) . . ?
O6 Gd1 N1 72.6(8) . . ?
O6 Gd1 N4 24.1(6) . . ?
O6 Gd1 N5 147.4(6) . . ?
O7 Gd1 Mn1 90.8(3) . . ?
O7 Gd1 N4 155.2(6) . . ?
O7 Gd1 N5 25.7(5) . . ?
O9 Gd1 Mn1 82.6(4) . . ?
O9 Gd1 O4 146.6(6) . . ?
O9 Gd1 O6 140.1(7) . . ?
O9 Gd1 O7 50.8(5) . . ?
O9 Gd1 N1 75.7(6) . . ?
O9 Gd1 N4 151.6(7) . . ?
O9 Gd1 N5 25.1(5) . . ?
N1 Gd1 Mn1 98.7(5) . . ?
N1 Gd1 O7 123.9(6) . . ?
N1 Gd1 N4 75.8(8) . . ?
N1 Gd1 N5 99.5(7) . . ?
N4 Gd1 Mn1 101.4(5) . . ?
N5 Gd1 Mn1 86.7(4) . . ?
N5 Gd1 N4 171.1(7) . . ?
Mn1 Mn1 Gd1 124.56(15) 2_757 . ?
O1 Mn1 Gd1 41.7(4) . . ?
O1 Mn1 Mn1 100.8(4) . 2_757 ?
O1 Mn1 O2 98.3(6) . 2_757 ?
O1 Mn1 N2 91.7(7) . . ?
O1 Mn1 N3 162.2(7) . . ?
O2 Mn1 Gd1 140.0(5) . . ?
O2 Mn1 Gd1 100.2(4) 2_757 . ?
O2 Mn1 Mn1 34.3(4) 2_757 2_757 ?
O2 Mn1 Mn1 41.6(4) . 2_757 ?
O2 Mn1 O1 98.7(7) . . ?
O2 Mn1 O2 75.9(6) . 2_757 ?
O2 Mn1 O3 174.3(6) . . ?
O2 Mn1 N2 77.5(7) . . ?
O2 Mn1 N2 152.7(7) 2_757 . ?
O2 Mn1 N3 98.0(8) . . ?
O3 Mn1 Gd1 41.1(5) . . ?
O3 Mn1 Mn1 132.8(5) . 2_757 ?
O3 Mn1 O1 82.8(7) . . ?
O3 Mn1 O2 98.5(6) . 2_757 ?
O3 Mn1 N2 107.9(7) . . ?
O3 Mn1 N3 81.1(7) . . ?
N2 Mn1 Gd1 104.0(5) . . ?
N2 Mn1 Mn1 118.9(5) . 2_757 ?
N3 Mn1 Gd1 122.0(6) . . ?
N3 Mn1 Mn1 95.7(5) . 2_757 ?
N3 Mn1 O2 91.5(7) . 2_757 ?
N3 Mn1 N2 86.1(7) . . ?
Mn1 O1 Gd1 105.5(6) . . ?
C6 O1 Gd1 123.3(13) . . ?
C6 O1 Mn1 127.3(13) . . ?
Mn1 O2 Mn1 104.1(6) . 2_757 ?
C12 O2 Mn1 131.8(13) . 2_757 ?
C12 O2 Mn1 123.1(12) . . ?
Mn1 O3 Gd1 107.6(7) . . ?
C18 O3 Gd1 132.4(13) . . ?
C18 O3 Mn1 119.8(14) . . ?
N4 O4 Gd1 98.4(14) . . ?
N4 O6 Gd1 99.0(15) . . ?
N5 O7 Gd1 91.8(13) . . ?
N5 O9 Gd1 100.9(12) . . ?
C1 N1 Gd1 124.7(19) . . ?
C1 N1 C5 120(2) . . ?
C5 N1 Gd1 114.7(16) . . ?
C7 N2 Mn1 129.9(17) . . ?
C11 N2 Mn1 111.8(13) . . ?
C11 N2 C7 117.9(19) . . ?
C13 N3 Mn1 124.8(17) . . ?
C13 N3 C17 123(2) . . ?
C17 N3 Mn1 112.7(17) . . ?
O4 N4 Gd1 55.5(11) . . ?
O5 N4 Gd1 175.1(19) . . ?
O5 N4 O4 121(2) . . ?
O5 N4 O6 127(2) . . ?
O6 N4 Gd1 56.9(12) . . ?
O6 N4 O4 112(2) . . ?
O7 N5 Gd1 62.5(11) . . ?
O8 N5 Gd1 177.3(17) . . ?
O8 N5 O7 120(2) . . ?
O8 N5 O9 123(2) . . ?
O9 N5 Gd1 54.0(10) . . ?
O9 N5 O7 116.5(18) . . ?
N1 C1 C2 125(3) . . ?
C1 C2 C3 117(3) . . ?
C4 C3 C2 118(2) . . ?
C3 C4 C5 120(2) . . ?
N1 C5 C4 119(2) . . ?
N1 C5 C6 122(2) . . ?
C4 C5 C6 119(2) . . ?
O1 C6 C5 109.4(19) . . ?
N2 C7 C8 121(2) . . ?
C9 C8 C7 118(2) . . ?
C8 C9 C10 123(2) . . ?
C11 C10 C9 114(2) . . ?
N2 C11 C10 125(2) . . ?
N2 C11 C12 115.7(18) . . ?
C10 C11 C12 120(2) . . ?
O2 C12 C11 109.0(19) . . ?
N3 C13 C14 120(2) . . ?
C15 C14 C13 121(3) . . ?
C14 C15 C16 120(2) . . ?
C17 C16 C15 116(2) . . ?
N3 C17 C16 121(2) . . ?
N3 C17 C18 116(2) . . ?
C16 C17 C18 122(2) . . ?
O3 C18 C17 108.5(19) . . ?
O3W Gd2 Mn2 108.0(4) . . ?
O3W Gd2 O13 127.1(6) . . ?
O3W Gd2 O15 77.4(5) . . ?
O3W Gd2 O16 77.2(6) . . ?
O3W Gd2 O18 79.3(6) . . ?
O3W Gd2 N6 147.5(6) . . ?
O3W Gd2 N9 103.1(6) . . ?
O3W Gd2 N10 75.0(7) . . ?
O4W Gd2 Mn2 159.8(5) . . ?
O4W Gd2 O3W 81.5(6) . . ?
O4W Gd2 O12 142.2(6) . . ?
O4W Gd2 O13 80.2(6) . . ?
O4W Gd2 O15 72.9(6) . . ?
O4W Gd2 O16 71.9(6) . . ?
O4W Gd2 O18 121.4(6) . . ?
O4W Gd2 N6 81.6(7) . . ?
O4W Gd2 N9 75.1(6) . . ?
O4W Gd2 N10 97.2(7) . . ?
O10 Gd2 Mn2 32.3(4) . . ?
O10 Gd2 O3W 136.5(6) . . ?
O10 Gd2 O4W 142.0(6) . . ?
O10 Gd2 O12 64.1(5) . . ?
O10 Gd2 O13 75.1(5) . . ?
O10 Gd2 O15 109.8(5) . . ?
O10 Gd2 O16 110.8(6) . . ?
O10 Gd2 O18 75.7(5) . . ?
O10 Gd2 N6 65.0(6) . . ?
O10 Gd2 N9 92.2(5) . . ?
O10 Gd2 N10 94.3(6) . . ?
O12 Gd2 Mn2 31.9(4) . . ?
O12 Gd2 O3W 79.4(6) . . ?
O12 Gd2 O13 85.9(6) . . ?
O12 Gd2 O15 71.4(5) . . ?
O12 Gd2 O16 133.4(6) . . ?
O12 Gd2 O18 86.4(6) . . ?
O12 Gd2 N6 128.9(6) . . ?
O12 Gd2 N9 78.0(5) . . ?
O12 Gd2 N10 108.7(6) . . ?
O13 Gd2 Mn2 79.9(4) . . ?
O13 Gd2 O15 49.8(5) . . ?
O13 Gd2 O16 139.7(6) . . ?
O13 Gd2 O18 150.2(6) . . ?
O13 Gd2 N6 76.6(6) . . ?
O13 Gd2 N9 24.1(5) . . ?
O13 Gd2 N10 156.4(7) . . ?
O15 Gd2 Mn2 91.4(4) . . ?
O15 Gd2 N9 25.7(5) . . ?
O15 Gd2 N10 151.8(6) . . ?
O16 Gd2 Mn2 127.1(4) . . ?
O16 Gd2 O15 139.0(6) . . ?
O16 Gd2 N6 71.2(6) . . ?
O16 Gd2 N9 146.5(6) . . ?
O16 Gd2 N10 25.9(6) . . ?
O18 Gd2 Mn2 78.4(4) . . ?
O18 Gd2 O15 150.3(6) . . ?
O18 Gd2 O16 50.1(6) . . ?
O18 Gd2 N6 86.1(6) . . ?
O18 Gd2 N9 163.4(6) . . ?
O18 Gd2 N10 24.3(6) . . ?
N6 Gd2 Mn2 97.3(5) . . ?
N6 Gd2 O15 123.1(5) . . ?
N6 Gd2 N9 99.1(6) . . ?
N6 Gd2 N10 79.8(7) . . ?
N9 Gd2 Mn2 85.2(4) . . ?
N10 Gd2 Mn2 102.5(5) . . ?
N10 Gd2 N9 172.3(6) . . ?
Mn2 Mn2 Gd2 123.37(16) 2_666 . ?
O10 Mn2 Gd2 41.8(5) . . ?
O10 Mn2 Mn2 101.4(4) . 2_666 ?
O10 Mn2 O11 98.5(6) . 2_666 ?
O10 Mn2 N7 90.4(6) . . ?
O10 Mn2 N8 163.1(7) . . ?
O11 Mn2 Gd2 98.3(4) 2_666 . ?
O11 Mn2 Gd2 140.4(5) . . ?
O11 Mn2 Mn2 34.7(4) 2_666 2_666 ?
O11 Mn2 Mn2 41.0(4) . 2_666 ?
O11 Mn2 O10 99.6(7) . . ?
O11 Mn2 O11 75.6(6) . 2_666 ?
O11 Mn2 N7 77.0(7) . . ?
O11 Mn2 N7 152.3(7) 2_666 . ?
O11 Mn2 N8 96.9(7) . . ?
O12 Mn2 Gd2 41.9(5) . . ?
O12 Mn2 Mn2 130.7(5) . 2_666 ?
O12 Mn2 O10 83.7(7) . . ?
O12 Mn2 O11 96.0(6) . 2_666 ?
O12 Mn2 O11 171.4(6) . . ?
O12 Mn2 N7 111.1(7) . . ?
O12 Mn2 N8 80.5(7) . . ?
N7 Mn2 Gd2 105.7(5) . . ?
N7 Mn2 Mn2 117.8(5) . 2_666 ?
N8 Mn2 Gd2 122.3(6) . . ?
N8 Mn2 Mn2 93.5(5) . 2_666 ?
N8 Mn2 O11 89.1(6) . 2_666 ?
N8 Mn2 N7 89.6(7) . . ?
Mn2 O10 Gd2 105.9(7) . . ?
C24 O10 Gd2 121.8(13) . . ?
C24 O10 Mn2 128.5(14) . . ?
Mn2 O11 Mn2 104.3(6) . 2_666 ?
C30 O11 Mn2 131.2(12) . 2_666 ?
C30 O11 Mn2 123.6(12) . . ?
Mn2 O12 Gd2 106.2(7) . . ?
C36 O12 Gd2 135.1(15) . . ?
C36 O12 Mn2 118.3(15) . . ?
N9 O13 Gd2 101.3(12) . . ?
N9 O15 Gd2 93.1(12) . . ?
N10 O16 Gd2 94.6(15) . . ?
N10 O18 Gd2 98.2(15) . . ?
C19 N6 Gd2 122.6(16) . . ?
C23 N6 Gd2 118.5(16) . . ?
C23 N6 C19 119(2) . . ?
C25 N7 Mn2 133.3(18) . . ?
C29 N7 Mn2 110.7(13) . . ?
C29 N7 C25 116(2) . . ?
C31 N8 Mn2 125.7(16) . . ?
C35 N8 Mn2 114.0(16) . . ?
C35 N8 C31 120(2) . . ?
O13 N9 Gd2 54.6(10) . . ?
O13 N9 O15 115.8(17) . . ?
O14 N9 Gd2 174.4(18) . . ?
O14 N9 O13 123(2) . . ?
O14 N9 O15 121(2) . . ?
O15 N9 Gd2 61.2(10) . . ?
O16 N10 Gd2 59.4(13) . . ?
O17 N10 Gd2 176.2(19) . . ?
O17 N10 O16 117(2) . . ?
O18 N10 Gd2 57.5(13) . . ?
O18 N10 O16 116(2) . . ?
O18 N10 O17 126(2) . . ?
C20 C19 N6 121(3) . . ?
C19 C20 C21 121(3) . . ?
C20 C21 C22 121(2) . . ?
C21 C22 C23 119(2) . . ?
N6 C23 C22 120(2) . . ?
N6 C23 C24 117(2) . . ?
C22 C23 C24 123(2) . . ?
O10 C24 C23 114.0(19) . . ?
N7 C25 C26 125(2) . . ?
C25 C26 C27 117(2) . . ?
C28 C27 C26 122(2) . . ?
C27 C28 C29 114(2) . . ?
N7 C29 C28 126(2) . . ?
N7 C29 C30 118(2) . . ?
C28 C29 C30 116(2) . . ?
O11 C30 C29 108.5(19) . . ?
C32 C31 N8 121(2) . . ?
C31 C32 C33 117(3) . . ?
C34 C33 C32 120(2) . . ?
C33 C34 C35 123(3) . . ?
N8 C35 C34 118(2) . . ?
N8 C35 C36 114(2) . . ?
C34 C35 C36 128(2) . . ?
O12 C36 C35 112(2) . . ?
O19 Cl05 O20 82.3(11) . . ?
O21 Cl05 O19 114.4(14) . . ?
O21 Cl05 O20 115.8(18) . . ?
O21 Cl05 O22 109.1(18) . . ?
O22 Cl05 O19 123.2(19) . . ?
O22 Cl05 O20 109.8(14) . . ?
O24 Cl06 O23 107(2) . . ?
O24 Cl06 O25 114(2) . . ?
O24 Cl06 O26 104.1(19) . . ?
O25 Cl06 O23 114(2) . . ?
O25 Cl06 O26 108(2) . . ?
O26 Cl06 O23 109.3(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Mn1 3.414(4) . ?
Gd1 O1 2.358(14) . ?
Gd1 O1W 2.385(16) . ?
Gd1 O2W 2.351(19) . ?
Gd1 O3 2.355(16) . ?
Gd1 O4 2.466(17) . ?
Gd1 O6 2.513(17) . ?
Gd1 O7 2.610(16) . ?
Gd1 O9 2.423(15) . ?
Gd1 N1 2.52(2) . ?
Gd1 N4 2.96(2) . ?
Gd1 N5 2.94(2) . ?
Mn1 Mn1 3.194(6) 2_757 ?
Mn1 O1 1.918(15) . ?
Mn1 O2 2.186(13) 2_757 ?
Mn1 O2 1.857(16) . ?
Mn1 O3 1.860(16) . ?
Mn1 N2 2.231(17) . ?
Mn1 N3 2.10(2) . ?
O1 C6 1.41(3) . ?
O2 Mn1 2.186(13) 2_757 ?
O2 C12 1.46(3) . ?
O3 C18 1.45(3) . ?
O4 N4 1.32(3) . ?
O5 N4 1.15(3) . ?
O6 N4 1.22(3) . ?
O7 N5 1.27(2) . ?
O8 N5 1.23(3) . ?
O9 N5 1.27(3) . ?
N1 C1 1.33(3) . ?
N1 C5 1.35(3) . ?
N2 C7 1.37(3) . ?
N2 C11 1.35(3) . ?
N3 C13 1.31(3) . ?
N3 C17 1.34(3) . ?
C1 C2 1.37(4) . ?
C2 C3 1.43(4) . ?
C3 C4 1.39(4) . ?
C4 C5 1.44(3) . ?
C5 C6 1.47(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.32(4) . ?
C9 C10 1.42(3) . ?
C10 C11 1.36(3) . ?
C11 C12 1.51(3) . ?
C13 C14 1.40(4) . ?
C14 C15 1.30(3) . ?
C15 C16 1.47(4) . ?
C16 C17 1.39(3) . ?
C17 C18 1.51(3) . ?
Gd2 Mn2 3.424(4) . ?
Gd2 O3W 2.395(16) . ?
Gd2 O4W 2.377(18) . ?
Gd2 O10 2.374(15) . ?
Gd2 O12 2.383(15) . ?
Gd2 O13 2.454(15) . ?
Gd2 O15 2.590(15) . ?
Gd2 O16 2.507(19) . ?
Gd2 O18 2.472(17) . ?
Gd2 N6 2.54(2) . ?
Gd2 N9 2.952(19) . ?
Gd2 N10 2.90(2) . ?
Mn2 Mn2 3.212(6) 2_666 ?
Mn2 O10 1.903(16) . ?
Mn2 O11 1.886(16) . ?
Mn2 O11 2.174(13) 2_666 ?
Mn2 O12 1.882(16) . ?
Mn2 N7 2.280(18) . ?
Mn2 N8 2.05(2) . ?
O10 C24 1.40(3) . ?
O11 Mn2 2.174(13) 2_666 ?
O11 C30 1.46(3) . ?
O12 C36 1.37(3) . ?
O13 N9 1.23(2) . ?
O14 N9 1.21(3) . ?
O15 N9 1.28(2) . ?
O16 N10 1.27(3) . ?
O17 N10 1.25(3) . ?
O18 N10 1.21(3) . ?
N6 C19 1.39(3) . ?
N6 C23 1.33(3) . ?
N7 C25 1.35(3) . ?
N7 C29 1.32(3) . ?
N8 C31 1.40(3) . ?
N8 C35 1.33(3) . ?
C19 C20 1.32(3) . ?
C20 C21 1.32(4) . ?
C21 C22 1.36(3) . ?
C22 C23 1.38(3) . ?
C23 C24 1.46(3) . ?
C25 C26 1.37(3) . ?
C26 C27 1.39(4) . ?
C27 C28 1.38(3) . ?
C28 C29 1.42(3) . ?
C29 C30 1.52(3) . ?
C31 C32 1.34(3) . ?
C32 C33 1.44(4) . ?
C33 C34 1.30(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.48(3) . ?
Cl05 O19 1.471(17) . ?
Cl05 O20 1.523(17) . ?
Cl05 O21 1.455(17) . ?
Cl05 O22 1.462(16) . ?
Cl06 O23 1.60(4) . ?
Cl06 O24 1.33(3) . ?
Cl06 O25 1.40(3) . ?
Cl06 O26 1.49(3) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.071 0.167 0.484 22.7 7.0 ?
2 0.071 0.833 0.516 22.7 8.1 ?
3 0.134 0.470 0.244 26.4 0.0 ?
4 0.390 0.984 0.267 16.8 0.0 ?
5 0.610 0.016 0.733 16.8 0.8 ?
6 0.866 0.530 0.756 26.4 0.0 ?
