#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/72/7207278.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_7207278
loop_
_publ_author_name
'Katsenis, Athanassios D.'
'Inglis, Ross'
'Prescimone, Alessandro'
'Brechin, Euan K.'
'Papaefstathiou, Giannis S.'
_publ_section_title
;
 Two-dimensional frameworks built from Single-Molecule Magnets
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1216
_journal_paper_doi               10.1039/c2ce06536c
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'TKI173A sample'
_chemical_formula_moiety         'C83.70 H100.80 Mn9 N9 O42.20'
_chemical_formula_sum            'C83.7 H100.8 Mn9 N9 O42.2'
_chemical_formula_weight         2402.52
_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
_audit_creation_date             11-10-28
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                101.659(2)
_cell_angle_beta                 101.396(2)
_cell_angle_gamma                96.649(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7534(4)
_cell_length_b                   16.3686(4)
_cell_length_c                   22.2983(6)
_cell_measurement_reflns_used    15226
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.1065
_cell_measurement_theta_min      2.0757
_cell_volume                     5101.3(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42686
_diffrn_reflns_theta_full        66.665
_diffrn_reflns_theta_max         73.259
_diffrn_reflns_theta_min         2.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2459.200
_exptl_crystal_recrystallization_method
;
Slow evaporation of a methanol solution
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
This equates to 82 electrons per formula unit that could be assigned as
4 MeOH and 1H2O molecules
;
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8617
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.0011231
_refine_ls_shift/su_mean         0.0000686
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
5.14 -27.0 -4.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0160
_refine_ls_wR_factor_gt          0.0128
_refine_ls_wR_factor_ref         0.0128
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12543
_reflns_number_total             19808
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.37
_oxford_diffrn_Wilson_scale      0.31
_oxford_refine_ls_r_factor_ref   0.0744
_oxford_refine_ls_scale          1.8120(18)
_oxford_reflns_number_all        19763
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'eb0063 in P-1'
_cod_data_source_file            c2ce06536c.txt
_cod_data_source_block           eb0063
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5101.3(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C83.70 H100.80 Mn9 N9 O42.20'
_cod_database_code               7207278
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S
CONT MN(1, U'S) UNTIL MN(9)
CONT O(1, U[ISO])
CONT O(2, U'S) UNTIL O(3)
CONT O(4, U[ISO]) UNTIL O(6)
CONT O(7, U'S) UNTIL N(111)
CONT C(1, U[ISO])
CONT C(2, U'S) UNTIL C(6)
CONT C(7, U[ISO]) UNTIL C(11)
CONT C(12, U'S) UNTIL C(18)
CONT C(19, U[ISO])
CONT C(22, U'S)
CONT C(23, U[ISO])
CONT C(24, U'S) UNTIL C(63)
CONT C(64, U[ISO]) UNTIL C(67)
CONT C(68, U'S) UNTIL C(89)
CONT C(91, U[ISO]) UNTIL C(95)
CONT C(96, U'S) UNTIL C(129)
GROUP C(1) C(23) C(91) C(93) C(94) C(95) H(941) H(951) H(931) H(231)
RIDE O ( 1,X'S) H ( 10,X'S)
RIDE O ( 3,X'S) H ( 30,X'S)
RIDE O ( 4,X'S) H ( 40,X'S)
RIDE O ( 5,X'S) H ( 54,X'S) H ( 55,X'S)
RIDE O ( 6,X'S) H ( 600,X'S)
RIDE O ( 45,X'S) H ( 450,X'S)
RIDE O ( 57,X'S) H ( 570,X'S)
RIDE O ( 97,X'S) H ( 974,X'S) H ( 975,X'S)
RIDE O ( 109,X'S) H (1090,X'S)
RIDE O ( 120,X'S) H (1200,X'S)
RIDE O ( 122,X'S) H (1224,X'S) H (1225,X'S)
RIDE O ( 128,X'S) H (1280,X'S)
RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S)
RIDE C ( 7,X'S) H ( 711,X'S) H ( 712,X'S) H ( 713,X'S)
RIDE C ( 8,X'S) H ( 811,X'S) H ( 812,X'S) H ( 813,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S) H ( 103,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 37,X'S) H ( 371,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 46,X'S) H ( 461,X'S) H ( 462,X'S) H ( 463,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) H ( 583,X'S)
RIDE C ( 63,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S)
RIDE C ( 65,X'S) H ( 651,X'S)
RIDE C ( 66,X'S) H ( 661,X'S)
RIDE C ( 67,X'S) H ( 671,X'S)
RIDE C ( 68,X'S) H ( 681,X'S)
RIDE C ( 70,X'S) H ( 701,X'S)
RIDE C ( 82,X'S) H ( 821,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 105,X'S) H (1051,X'S)
RIDE C ( 106,X'S) H (1061,X'S)
RIDE C ( 107,X'S) H (1071,X'S)
RIDE C ( 108,X'S) H (1081,X'S)
RIDE C ( 112,X'S) H (1121,X'S)
RIDE C ( 116,X'S) H (1161,X'S)
RIDE C ( 117,X'S) H (1171,X'S)
RIDE C ( 118,X'S) H (1181,X'S)
RIDE C ( 119,X'S) H (1191,X'S)
RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1261,X'S)
RIDE C ( 127,X'S) H (1271,X'S)
RIDE C ( 129,X'S) H (1291,X'S) H (1292,X'S) H (1293,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00500 = O(2) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(9) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(9) TO O(2)
VIBR .0, 0.00500 = O(20) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(20) TO O(2)
VIBR .0, 0.00500 = O(20) TO O(9)
VIBR .0, 0.00500 = O(128) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(128) TO O(2)
VIBR .0, 0.00500 = O(128) TO O(9)
VIBR .0, 0.00500 = O(128) TO O(20)
VIBR .0, 0.00500 = N(6) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = N(6) TO O(2)
VIBR .0, 0.00500 = N(6) TO O(9)
VIBR .0, 0.00500 = N(6) TO O(20)
VIBR .0, 0.00500 = N(6) TO O(128)
VIBR .0, 0.00500 = O(9) TO O(7)
VIBR .0, 0.00500 = O(115) TO O(7)
VIBR .0, 0.00500 = O(115) TO O(9)
VIBR .0, 0.00500 = O(120) TO O(7)
VIBR .0, 0.00500 = O(120) TO O(9)
VIBR .0, 0.00500 = O(120) TO O(115)
VIBR .0, 0.00500 = O(122) TO O(7)
VIBR .0, 0.00500 = O(122) TO O(9)
VIBR .0, 0.00500 = O(122) TO O(115)
VIBR .0, 0.00500 = O(122) TO O(120)
VIBR .0, 0.00500 = N(111) TO O(7)
VIBR .0, 0.00500 = N(111) TO O(9)
VIBR .0, 0.00500 = N(111) TO O(115)
VIBR .0, 0.00500 = N(111) TO O(120)
VIBR .0, 0.00500 = N(111) TO O(122)
VIBR .0, 0.00500 = O(11) TO O(9)
VIBR .0, 0.00500 = O(21) TO O(9)
VIBR .0, 0.00500 = O(21) TO O(11)
VIBR .0, 0.00500 = O(110) TO O(9)
VIBR .0, 0.00500 = O(110) TO O(11)
VIBR .0, 0.00500 = O(110) TO O(21)
VIBR .0, 0.00500 = N(19) TO O(9)
VIBR .0, 0.00500 = N(19) TO O(11)
VIBR .0, 0.00500 = N(19) TO O(21)
VIBR .0, 0.00500 = N(19) TO O(110)
VIBR .0, 0.00500 = O(28) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(30) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(30) TO O(28)
VIBR .0, 0.00500 = O(33) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(33) TO O(28)
VIBR .0, 0.00500 = O(33) TO O(30)
VIBR .0, 0.00500 = O(40) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(40) TO O(28)
VIBR .0, 0.00500 = O(40) TO O(30)
VIBR .0, 0.00500 = O(40) TO O(33)
VIBR .0, 0.00500 = N(36) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = N(36) TO O(28)
VIBR .0, 0.00500 = N(36) TO O(30)
VIBR .0, 0.00500 = N(36) TO O(33)
VIBR .0, 0.00500 = N(36) TO O(40)
VIBR .0, 0.00500 = O(56) TO O(33)
VIBR .0, 0.00500 = O(59) TO O(33)
VIBR .0, 0.00500 = O(59) TO O(56)
VIBR .0, 0.00500 = O(60) TO O(33)
VIBR .0, 0.00500 = O(60) TO O(56)
VIBR .0, 0.00500 = O(60) TO O(59)
VIBR .0, 0.00500 = N(31) TO O(33)
VIBR .0, 0.00500 = N(31) TO O(56)
VIBR .0, 0.00500 = N(31) TO O(59)
VIBR .0, 0.00500 = N(31) TO O(60)
VIBR .0, 0.00500 = O(35) TO O(33)
VIBR .0, 0.00500 = O(45) TO O(33)
VIBR .0, 0.00500 = O(45) TO O(35)
VIBR .0, 0.00500 = O(47) TO O(33)
VIBR .0, 0.00500 = O(47) TO O(35)
VIBR .0, 0.00500 = O(47) TO O(45)
VIBR .0, 0.00500 = O(57) TO O(33)
VIBR .0, 0.00500 = O(57) TO O(35)
VIBR .0, 0.00500 = O(57) TO O(45)
VIBR .0, 0.00500 = O(57) TO O(47)
VIBR .0, 0.00500 = N(55) TO O(33)
VIBR .0, 0.00500 = N(55) TO O(35)
VIBR .0, 0.00500 = N(55) TO O(45)
VIBR .0, 0.00500 = N(55) TO O(47)
VIBR .0, 0.00500 = N(55) TO O(57)
VIBR .0, 0.00500 = O(74) TO O(72)
VIBR .0, 0.00500 = O(85) TO O(72)
VIBR .0, 0.00500 = O(85) TO O(74)
VIBR .0, 0.00500 = O(100) TO O(72)
VIBR .0, 0.00500 = O(100) TO O(74)
VIBR .0, 0.00500 = O(100) TO O(85)
VIBR .0, 0.00500 = N(81) TO O(72)
VIBR .0, 0.00500 = N(81) TO O(74)
VIBR .0, 0.00500 = N(81) TO O(85)
VIBR .0, 0.00500 = N(81) TO O(100)
VIBR .0, 0.00500 = O(76) TO O(74)
VIBR .0, 0.00500 = O(97) TO O(74)
VIBR .0, 0.00500 = O(97) TO O(76)
VIBR .0, 0.00500 = O(109) TO O(74)
VIBR .0, 0.00500 = O(109) TO O(76)
VIBR .0, 0.00500 = O(109) TO O(97)
VIBR .0, 0.00500 = N(99) TO O(74)
VIBR .0, 0.00500 = N(99) TO O(76)
VIBR .0, 0.00500 = N(99) TO O(97)
VIBR .0, 0.00500 = N(99) TO O(109)
VIBR .0, 0.00500 = O(104) TO O(74)
VIBR .0, 0.00500 = O(104) TO O(76)
VIBR .0, 0.00500 = O(104) TO O(97)
VIBR .0, 0.00500 = O(104) TO O(109)
VIBR .0, 0.00500 = O(104) TO N(99)
VIBR .0, 0.00500 = O(74) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(79) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(79) TO O(74)
VIBR .0, 0.00500 = O(80) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(80) TO O(74)
VIBR .0, 0.00500 = O(80) TO O(79)
VIBR .0, 0.00500 = O(90) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(90) TO O(74)
VIBR .0, 0.00500 = O(90) TO O(79)
VIBR .0, 0.00500 = O(90) TO O(80)
VIBR .0, 0.00500 = N(77) TO O(80,-1,1,1)
VIBR .0, 0.00500 = N(77) TO O(74)
VIBR .0, 0.00500 = N(77) TO O(79)
VIBR .0, 0.00500 = N(77) TO O(80)
VIBR .0, 0.00500 = N(77) TO O(90)
VIBR .0, 0.00200 = O(2) TO C(3)
VIBR .0, 0.00200 = O(7) TO N(6)
VIBR .0, 0.00200 = O(11) TO C(12)
VIBR .0, 0.00200 = O(20) TO N(19)
VIBR .0, 0.00200 = O(21) TO C(22)
VIBR .0, 0.00200 = O(23) TO C(22)
VIBR .0, 0.00200 = O(28) TO C(27)
VIBR .0, 0.00200 = O(30) TO N(31)
VIBR .0, 0.00200 = O(35) TO N(36)
VIBR .0, 0.00200 = O(40) TO C(39)
VIBR .0, 0.00200 = O(45) TO C(46)
VIBR .0, 0.00200 = O(47) TO C(48)
VIBR .0, 0.00200 = O(56) TO N(55)
VIBR .0, 0.00200 = O(57) TO C(58)
VIBR .0, 0.00200 = O(59) TO C(27)
VIBR .0, 0.00200 = O(60) TO C(61)
VIBR .0, 0.00200 = O(72) TO C(71)
VIBR .0, 0.00200 = O(76) TO N(77)
VIBR .0, 0.00200 = O(79) TO C(71)
VIBR .0, 0.00200 = O(80) TO N(81)
VIBR .0, 0.00200 = O(85) TO C(84)
VIBR .0, 0.00200 = O(90) TO C(91)
VIBR .0, 0.00200 = O(100) TO N(99)
VIBR .0, 0.00200 = O(109) TO C(2)
VIBR .0, 0.00200 = O(110) TO N(111)
VIBR .0, 0.00200 = O(115) TO C(114)
VIBR .0, 0.00200 = O(120) TO C(121)
VIBR .0, 0.00200 = O(128) TO C(129)
VIBR .0, 0.00200 = N(6) TO C(5)
VIBR .0, 0.00500 = C(5) TO O(7)
VIBR .0, 0.00200 = N(19) TO C(18)
VIBR .0, 0.00500 = C(18) TO O(20)
VIBR .0, 0.00200 = N(31) TO C(63)
VIBR .0, 0.00500 = C(63) TO O(30)
VIBR .0, 0.00200 = N(36) TO C(37)
VIBR .0, 0.00500 = C(37) TO O(35)
VIBR .0, 0.00200 = N(55) TO C(54)
VIBR .0, 0.00500 = C(54) TO O(56)
VIBR .0, 0.00200 = N(77) TO C(96)
VIBR .0, 0.00500 = C(96) TO O(76)
VIBR .0, 0.00200 = N(81) TO C(82)
VIBR .0, 0.00500 = C(82) TO O(80)
VIBR .0, 0.00200 = N(99) TO C(101)
VIBR .0, 0.00500 = C(101) TO O(100)
VIBR .0, 0.00200 = N(111) TO C(112)
VIBR .0, 0.00500 = C(112) TO O(110)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00200 = C(3) TO C(127)
VIBR .0, 0.00500 = C(4) TO O(2)
VIBR .0, 0.00500 = C(127) TO O(2)
VIBR .0, 0.00500 = C(127) TO C(4)
VIBR .0, 0.00200 = C(4) TO C(5)
VIBR .0, 0.00200 = C(4) TO C(124)
VIBR .0, 0.00500 = C(5) TO C(3)
VIBR .0, 0.00500 = C(124) TO C(3)
VIBR .0, 0.00500 = C(124) TO C(5)
VIBR .0, 0.00500 = N(6) TO C(4)
VIBR .0, 0.00200 = C(12) TO C(13)
VIBR .0, 0.00200 = C(12) TO C(17)
VIBR .0, 0.00500 = C(13) TO O(11)
VIBR .0, 0.00500 = C(17) TO O(11)
VIBR .0, 0.00500 = C(17) TO C(13)
VIBR .0, 0.00200 = C(13) TO C(14)
VIBR .0, 0.00200 = C(13) TO C(18)
VIBR .0, 0.00500 = C(14) TO C(12)
VIBR .0, 0.00500 = C(18) TO C(12)
VIBR .0, 0.00500 = C(18) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(15)
VIBR .0, 0.00500 = C(15) TO C(13)
VIBR .0, 0.00200 = C(15) TO C(16)
VIBR .0, 0.00500 = C(16) TO C(14)
VIBR .0, 0.00200 = C(16) TO C(17)
VIBR .0, 0.00500 = C(17) TO C(15)
VIBR .0, 0.00500 = C(16) TO C(12)
VIBR .0, 0.00500 = N(19) TO C(13)
VIBR .0, 0.00200 = C(22) TO C(24)
VIBR .0, 0.00500 = O(23) TO O(21)
VIBR .0, 0.00500 = C(24) TO O(21)
VIBR .0, 0.00500 = C(24) TO O(23)
VIBR .0, 0.00200 = C(24) TO C(25)
VIBR .0, 0.00200 = C(24) TO C(70)
VIBR .0, 0.00500 = C(25) TO C(22)
VIBR .0, 0.00500 = C(70) TO C(22)
VIBR .0, 0.00500 = C(70) TO C(25)
VIBR .0, 0.00200 = C(25) TO C(26)
VIBR .0, 0.00500 = C(26) TO C(24)
VIBR .0, 0.00200 = C(26) TO C(27)
VIBR .0, 0.00200 = C(26) TO C(68)
VIBR .0, 0.00500 = C(27) TO C(25)
VIBR .0, 0.00500 = C(68) TO C(25)
VIBR .0, 0.00500 = C(68) TO C(27)
VIBR .0, 0.00500 = O(59) TO C(26)
VIBR .0, 0.00500 = O(28) TO C(26)
VIBR .0, 0.00500 = O(28) TO O(59)
VIBR .0, 0.00200 = C(37) TO C(38)
VIBR .0, 0.00500 = C(38) TO N(36)
VIBR .0, 0.00200 = C(38) TO C(39)
VIBR .0, 0.00200 = C(38) TO C(44)
VIBR .0, 0.00500 = C(39) TO C(37)
VIBR .0, 0.00500 = C(44) TO C(37)
VIBR .0, 0.00500 = C(44) TO C(39)
VIBR .0, 0.00200 = C(39) TO C(41)
VIBR .0, 0.00500 = O(40) TO C(38)
VIBR .0, 0.00500 = C(41) TO C(38)
VIBR .0, 0.00500 = C(41) TO O(40)
VIBR .0, 0.00200 = C(41) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(39)
VIBR .0, 0.00200 = C(42) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(41)
VIBR .0, 0.00200 = C(43) TO C(44)
VIBR .0, 0.00500 = C(44) TO C(42)
VIBR .0, 0.00500 = C(43) TO C(38)
VIBR .0, 0.00200 = C(48) TO C(49)
VIBR .0, 0.00200 = C(48) TO C(53)
VIBR .0, 0.00500 = C(49) TO O(47)
VIBR .0, 0.00500 = C(53) TO O(47)
VIBR .0, 0.00500 = C(53) TO C(49)
VIBR .0, 0.00200 = C(49) TO C(50)
VIBR .0, 0.00500 = C(50) TO C(48)
VIBR .0, 0.00200 = C(50) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(49)
VIBR .0, 0.00200 = C(51) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(50)
VIBR .0, 0.00200 = C(52) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(51)
VIBR .0, 0.00200 = C(53) TO C(54)
VIBR .0, 0.00500 = C(52) TO C(48)
VIBR .0, 0.00500 = C(54) TO C(48)
VIBR .0, 0.00500 = C(54) TO C(52)
VIBR .0, 0.00500 = N(55) TO C(53)
VIBR .0, 0.00200 = C(61) TO C(62)
VIBR .0, 0.00200 = C(61) TO C(67)
VIBR .0, 0.00500 = C(62) TO O(60)
VIBR .0, 0.00500 = C(67) TO O(60)
VIBR .0, 0.00500 = C(67) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(63)
VIBR .0, 0.00200 = C(62) TO C(64)
VIBR .0, 0.00500 = C(63) TO C(61)
VIBR .0, 0.00500 = C(64) TO C(61)
VIBR .0, 0.00500 = C(64) TO C(63)
VIBR .0, 0.00500 = N(31) TO C(62)
VIBR .0, 0.00200 = C(64) TO C(65)
VIBR .0, 0.00500 = C(65) TO C(62)
VIBR .0, 0.00200 = C(65) TO C(66)
VIBR .0, 0.00500 = C(66) TO C(64)
VIBR .0, 0.00200 = C(66) TO C(67)
VIBR .0, 0.00500 = C(67) TO C(65)
VIBR .0, 0.00500 = C(66) TO C(61)
VIBR .0, 0.00200 = C(68) TO C(69)
VIBR .0, 0.00500 = C(69) TO C(26)
VIBR .0, 0.00200 = C(69) TO C(70)
VIBR .0, 0.00200 = C(69) TO C(71)
VIBR .0, 0.00500 = C(70) TO C(68)
VIBR .0, 0.00500 = C(71) TO C(68)
VIBR .0, 0.00500 = C(71) TO C(70)
VIBR .0, 0.00500 = C(24) TO C(69)
VIBR .0, 0.00500 = O(72) TO C(69)
VIBR .0, 0.00500 = O(79) TO C(69)
VIBR .0, 0.00500 = O(79) TO O(72)
VIBR .0, 0.00200 = C(82) TO C(83)
VIBR .0, 0.00500 = C(83) TO N(81)
VIBR .0, 0.00200 = C(83) TO C(84)
VIBR .0, 0.00200 = C(83) TO C(89)
VIBR .0, 0.00500 = C(84) TO C(82)
VIBR .0, 0.00500 = C(89) TO C(82)
VIBR .0, 0.00500 = C(89) TO C(84)
VIBR .0, 0.00200 = C(84) TO C(86)
VIBR .0, 0.00500 = O(85) TO C(83)
VIBR .0, 0.00500 = C(86) TO C(83)
VIBR .0, 0.00500 = C(86) TO O(85)
VIBR .0, 0.00200 = C(86) TO C(87)
VIBR .0, 0.00500 = C(87) TO C(84)
VIBR .0, 0.00200 = C(87) TO C(88)
VIBR .0, 0.00500 = C(88) TO C(86)
VIBR .0, 0.00200 = C(88) TO C(89)
VIBR .0, 0.00500 = C(89) TO C(87)
VIBR .0, 0.00500 = C(88) TO C(83)
VIBR .0, 0.00200 = C(96) TO C(1)
VIBR .0, 0.00500 = C(1) TO N(77)
VIBR .0, 0.00200 = C(101) TO C(102)
VIBR .0, 0.00500 = C(102) TO N(99)
VIBR .0, 0.00200 = C(102) TO C(103)
VIBR .0, 0.00200 = C(102) TO C(108)
VIBR .0, 0.00500 = C(103) TO C(101)
VIBR .0, 0.00500 = C(108) TO C(101)
VIBR .0, 0.00500 = C(108) TO C(103)
VIBR .0, 0.00200 = C(103) TO O(104)
VIBR .0, 0.00200 = C(103) TO C(105)
VIBR .0, 0.00500 = O(104) TO C(102)
VIBR .0, 0.00500 = C(105) TO C(102)
VIBR .0, 0.00500 = C(105) TO O(104)
VIBR .0, 0.00200 = C(105) TO C(106)
VIBR .0, 0.00500 = C(106) TO C(103)
VIBR .0, 0.00200 = C(106) TO C(107)
VIBR .0, 0.00500 = C(107) TO C(105)
VIBR .0, 0.00200 = C(107) TO C(108)
VIBR .0, 0.00500 = C(108) TO C(106)
VIBR .0, 0.00500 = C(107) TO C(102)
VIBR .0, 0.00200 = C(112) TO C(113)
VIBR .0, 0.00500 = C(113) TO N(111)
VIBR .0, 0.00200 = C(113) TO C(114)
VIBR .0, 0.00200 = C(113) TO C(119)
VIBR .0, 0.00500 = C(114) TO C(112)
VIBR .0, 0.00500 = C(119) TO C(112)
VIBR .0, 0.00500 = C(119) TO C(114)
VIBR .0, 0.00200 = C(114) TO C(116)
VIBR .0, 0.00500 = O(115) TO C(113)
VIBR .0, 0.00500 = C(116) TO C(113)
VIBR .0, 0.00500 = C(116) TO O(115)
VIBR .0, 0.00200 = C(116) TO C(117)
VIBR .0, 0.00500 = C(117) TO C(114)
VIBR .0, 0.00200 = C(117) TO C(118)
VIBR .0, 0.00500 = C(118) TO C(116)
VIBR .0, 0.00200 = C(118) TO C(119)
VIBR .0, 0.00500 = C(119) TO C(117)
VIBR .0, 0.00500 = C(118) TO C(113)
VIBR .0, 0.00200 = C(124) TO C(125)
VIBR .0, 0.00500 = C(125) TO C(4)
VIBR .0, 0.00200 = C(125) TO C(126)
VIBR .0, 0.00500 = C(126) TO C(124)
VIBR .0, 0.00200 = C(126) TO C(127)
VIBR .0, 0.00500 = C(127) TO C(125)
VIBR .0, 0.00500 = C(126) TO C(3)
VIBR .0, 0.00200 = C(91) TO C(1)
VIBR .0, 0.00200 = C(91) TO C(23)
VIBR .0, 0.00500 = C(1) TO O(90)
VIBR .0, 0.00500 = C(23) TO O(90)
VIBR .0, 0.00500 = C(23) TO C(1)
VIBR .0, 0.00200 = C(1) TO C(95)
VIBR .0, 0.00500 = C(91) TO C(96)
VIBR .0, 0.00500 = C(95) TO C(96)
VIBR .0, 0.00500 = C(95) TO C(91)
VIBR .0, 0.00200 = C(95) TO C(94)
VIBR .0, 0.00500 = C(94) TO C(1)
VIBR .0, 0.00200 = C(94) TO C(93)
VIBR .0, 0.00500 = C(93) TO C(95)
VIBR .0, 0.00200 = C(93) TO C(23)
VIBR .0, 0.00500 = C(23) TO C(94)
VIBR .0, 0.00500 = C(91) TO C(93)
VIBR .0, 0.00200 = O(3) TO C(6)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = O(2) TO C(3)
U(IJ) .0, 0.04000 = O(7) TO N(6)
U(IJ) .0, 0.04000 = O(11) TO C(12)
U(IJ) .0, 0.04000 = O(20) TO N(19)
U(IJ) .0, 0.04000 = O(21) TO C(22)
U(IJ) .0, 0.08000 = O(23) TO C(22)
U(IJ) .0, 0.04000 = O(28) TO C(27)
U(IJ) .0, 0.04000 = O(30) TO N(31)
U(IJ) .0, 0.04000 = O(35) TO N(36)
U(IJ) .0, 0.04000 = O(40) TO C(39)
U(IJ) .0, 0.08000 = O(45) TO C(46)
U(IJ) .0, 0.04000 = O(47) TO C(48)
U(IJ) .0, 0.04000 = O(56) TO N(55)
U(IJ) .0, 0.08000 = O(57) TO C(58)
U(IJ) .0, 0.04000 = O(59) TO C(27)
U(IJ) .0, 0.04000 = O(60) TO C(61)
U(IJ) .0, 0.04000 = O(72) TO C(71)
U(IJ) .0, 0.04000 = O(76) TO N(77)
U(IJ) .0, 0.04000 = O(79) TO C(71)
U(IJ) .0, 0.04000 = O(80) TO N(81)
U(IJ) .0, 0.04000 = O(85) TO C(84)
U(IJ) .0, 0.04000 = O(90) TO C(91)
U(IJ) .0, 0.04000 = O(100) TO N(99)
U(IJ) .0, 0.08000 = O(109) TO C(2)
U(IJ) .0, 0.04000 = O(110) TO N(111)
U(IJ) .0, 0.04000 = O(115) TO C(114)
U(IJ) .0, 0.08000 = O(120) TO C(121)
U(IJ) .0, 0.08000 = O(128) TO C(129)
U(IJ) .0, 0.04000 = N(6) TO C(5)
U(IJ) .0, 0.04000 = N(19) TO C(18)
U(IJ) .0, 0.04000 = N(31) TO C(63)
U(IJ) .0, 0.04000 = N(36) TO C(37)
U(IJ) .0, 0.04000 = N(55) TO C(54)
U(IJ) .0, 0.04000 = N(77) TO C(96)
U(IJ) .0, 0.04000 = N(81) TO C(82)
U(IJ) .0, 0.04000 = N(99) TO C(101)
U(IJ) .0, 0.04000 = N(111) TO C(112)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(3) TO C(127)
U(IJ) .0, 0.04000 = C(4) TO C(5)
U(IJ) .0, 0.04000 = C(4) TO C(124)
U(IJ) .0, 0.04000 = C(12) TO C(13)
U(IJ) .0, 0.04000 = C(12) TO C(17)
U(IJ) .0, 0.04000 = C(13) TO C(14)
U(IJ) .0, 0.04000 = C(13) TO C(18)
U(IJ) .0, 0.04000 = C(14) TO C(15)
U(IJ) .0, 0.04000 = C(15) TO C(16)
U(IJ) .0, 0.04000 = C(16) TO C(17)
U(IJ) .0, 0.04000 = C(22) TO C(24)
U(IJ) .0, 0.04000 = C(24) TO C(25)
U(IJ) .0, 0.04000 = C(24) TO C(70)
U(IJ) .0, 0.04000 = C(25) TO C(26)
U(IJ) .0, 0.04000 = C(26) TO C(27)
U(IJ) .0, 0.04000 = C(26) TO C(68)
U(IJ) .0, 0.04000 = C(37) TO C(38)
U(IJ) .0, 0.04000 = C(38) TO C(39)
U(IJ) .0, 0.04000 = C(38) TO C(44)
U(IJ) .0, 0.04000 = C(39) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(42)
U(IJ) .0, 0.04000 = C(42) TO C(43)
U(IJ) .0, 0.04000 = C(43) TO C(44)
U(IJ) .0, 0.04000 = C(48) TO C(49)
U(IJ) .0, 0.04000 = C(48) TO C(53)
U(IJ) .0, 0.04000 = C(49) TO C(50)
U(IJ) .0, 0.04000 = C(50) TO C(51)
U(IJ) .0, 0.04000 = C(51) TO C(52)
U(IJ) .0, 0.04000 = C(52) TO C(53)
U(IJ) .0, 0.04000 = C(53) TO C(54)
U(IJ) .0, 0.04000 = C(61) TO C(62)
U(IJ) .0, 0.04000 = C(61) TO C(67)
U(IJ) .0, 0.04000 = C(62) TO C(63)
U(IJ) .0, 0.04000 = C(62) TO C(64)
U(IJ) .0, 0.04000 = C(64) TO C(65)
U(IJ) .0, 0.04000 = C(65) TO C(66)
U(IJ) .0, 0.04000 = C(66) TO C(67)
U(IJ) .0, 0.04000 = C(68) TO C(69)
U(IJ) .0, 0.04000 = C(69) TO C(70)
U(IJ) .0, 0.04000 = C(69) TO C(71)
U(IJ) .0, 0.04000 = C(82) TO C(83)
U(IJ) .0, 0.04000 = C(83) TO C(84)
U(IJ) .0, 0.04000 = C(83) TO C(89)
U(IJ) .0, 0.04000 = C(84) TO C(86)
U(IJ) .0, 0.04000 = C(86) TO C(87)
U(IJ) .0, 0.04000 = C(87) TO C(88)
U(IJ) .0, 0.04000 = C(88) TO C(89)
U(IJ) .0, 0.04000 = C(96) TO C(1)
U(IJ) .0, 0.04000 = C(101) TO C(102)
U(IJ) .0, 0.04000 = C(102) TO C(103)
U(IJ) .0, 0.04000 = C(102) TO C(108)
U(IJ) .0, 0.04000 = C(103) TO O(104)
U(IJ) .0, 0.04000 = C(103) TO C(105)
U(IJ) .0, 0.04000 = C(105) TO C(106)
U(IJ) .0, 0.04000 = C(106) TO C(107)
U(IJ) .0, 0.04000 = C(107) TO C(108)
U(IJ) .0, 0.04000 = C(112) TO C(113)
U(IJ) .0, 0.04000 = C(113) TO C(114)
U(IJ) .0, 0.04000 = C(113) TO C(119)
U(IJ) .0, 0.04000 = C(114) TO C(116)
U(IJ) .0, 0.04000 = C(116) TO C(117)
U(IJ) .0, 0.04000 = C(117) TO C(118)
U(IJ) .0, 0.04000 = C(118) TO C(119)
U(IJ) .0, 0.04000 = C(124) TO C(125)
U(IJ) .0, 0.04000 = C(125) TO C(126)
U(IJ) .0, 0.04000 = C(126) TO C(127)
U(IJ) .0, 0.04000 = C(91) TO C(1)
U(IJ) .0, 0.04000 = C(91) TO C(23)
U(IJ) .0, 0.04000 = C(1) TO C(95)
U(IJ) .0, 0.04000 = C(95) TO C(94)
U(IJ) .0, 0.04000 = C(94) TO C(93)
U(IJ) .0, 0.04000 = C(93) TO C(23)
U(IJ) .0, 0.08000 = O(3) TO C(6)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
DISTANCE 1.470000 , 0.050000 = O(6) TO C(10)
DISTANCE 1.470000 , 0.050000 = O(1) TO C(7)
DISTANCE 1.470000 , 0.050000 = O(3) TO C(6)
END
;
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Mn1 Mn 1.07186(4) 0.08214(3) 0.49709(3) 0.0227 1.0000 Uani . . .
Mn2 Mn 1.03839(4) 0.22924(3) 0.60982(3) 0.0242 1.0000 Uani . . .
Mn3 Mn 0.86554(4) 0.14042(4) 0.49155(3) 0.0274 1.0000 Uani . . .
Mn4 Mn 0.58598(4) 0.50462(3) 0.46327(3) 0.0228 1.0000 Uani . . .
Mn5 Mn 0.42709(4) 0.42841(4) 0.34001(3) 0.0258 1.0000 Uani . . .
Mn6 Mn 0.51842(4) 0.62754(3) 0.37037(3) 0.0256 1.0000 Uani . . .
Mn7 Mn 0.71947(5) 0.00112(4) 0.08451(3) 0.0364 1.0000 Uani . . .
Mn8 Mn 0.73740(6) 0.12973(5) -0.00836(4) 0.0543 1.0000 Uani . . .
Mn9 Mn 0.55069(5) 0.09529(4) 0.04468(3) 0.0343 1.0000 Uani . . .
O1 O 1.0760(5) -0.0994(5) 0.2532(4) 0.0638(19) 0.5000 Uiso D . .
O2 O 1.15027(18) 0.00483(15) 0.46960(12) 0.0285 1.0000 Uani . U .
O3 O 0.9823(4) -0.0100(4) 0.1752(3) 0.1136 1.0000 Uani D U .
O4 O 0.2096(9) 0.4355(8) 0.1928(6) 0.154(4) 0.7000 Uiso . . .
O5 O 0.5646(9) 0.4396(8) 0.2042(6) 0.120(4) 0.5000 Uiso . . .
O6 O 0.2958(12) 0.3840(11) 0.9201(8) 0.163(6) 0.5000 Uiso D . .
O7 O 1.16355(19) 0.20819(17) 0.61264(12) 0.0342 1.0000 Uani . U .
O9 O 0.99205(19) 0.14986(15) 0.53160(12) 0.0291 1.0000 Uani . U .
O11 O 0.7377(2) 0.12114(17) 0.45501(13) 0.0366 1.0000 Uani . U .
O20 O 0.96160(17) 0.00816(14) 0.43787(12) 0.0276 1.0000 Uani . U .
O21 O 0.8992(2) 0.24348(16) 0.44485(12) 0.0380 1.0000 Uani . U .
O23 O 0.95528(19) 0.19517(17) 0.36164(13) 0.0367 1.0000 Uani . U .
O28 O 0.64461(19) 0.41836(16) 0.40215(11) 0.0312 1.0000 Uani . U .
O30 O 0.49186(19) 0.41314(15) 0.46960(12) 0.0297 1.0000 Uani . U .
O33 O 0.50199(18) 0.52506(16) 0.39456(12) 0.0308 1.0000 Uani . U .
O35 O 0.62654(19) 0.67231(15) 0.43825(12) 0.0324 1.0000 Uani . U .
O40 O 0.66273(19) 0.48850(15) 0.53600(12) 0.0322 1.0000 Uani . U .
O45 O 0.4006(2) 0.65584(16) 0.42148(13) 0.0368 1.0000 Uani . U .
O47 O 0.5210(2) 0.73308(16) 0.34994(12) 0.0373 1.0000 Uani . U .
O56 O 0.3882(2) 0.48956(16) 0.27811(13) 0.0424 1.0000 Uani . U .
O57 O 0.6122(2) 0.5822(2) 0.30534(14) 0.0451 1.0000 Uani . U .
O59 O 0.53946(19) 0.37636(17) 0.31028(12) 0.0343 1.0000 Uani . U .
O60 O 0.3296(2) 0.34257(18) 0.29275(14) 0.0441 1.0000 Uani . U .
O72 O 0.7330(2) 0.09626(19) 0.16440(13) 0.0428 1.0000 Uani . U .
O74 O 0.6660(2) 0.06740(19) 0.03195(13) 0.0439 1.0000 Uani . U .
O76 O 0.6398(3) 0.1938(2) -0.02939(17) 0.0621 1.0000 Uani . U .
O79 O 0.6058(2) 0.15629(18) 0.14110(12) 0.0415 1.0000 Uani . U .
O80 O 0.5150(2) -0.01861(19) 0.05802(13) 0.0462 1.0000 Uani . U .
O85 O 0.7708(2) -0.07854(19) 0.12378(14) 0.0451 1.0000 Uani . U .
O90 O 0.4313(2) 0.1193(3) 0.04974(15) 0.0583 1.0000 Uani . U .
O97 O 0.7959(3) 0.2374(3) 0.0794(2) 0.0913 1.0000 Uani . U .
O100 O 0.8337(3) 0.0192(2) 0.06038(18) 0.0619 1.0000 Uani . U .
O109 O 0.6820(4) 0.0049(3) -0.08852(18) 0.0864 1.0000 Uani . U .
O110 O 0.83760(18) 0.20937(17) 0.56177(13) 0.0352 1.0000 Uani . U .
O115 O 1.08305(19) 0.31215(16) 0.68381(12) 0.0333 1.0000 Uani . U .
O120 O 1.0453(2) 0.32219(16) 0.54626(13) 0.0383 1.0000 Uani . U .
O122 O 1.0114(2) 0.12230(16) 0.65926(13) 0.0378 1.0000 Uani . U .
O128 O 1.0942(2) 0.15636(16) 0.42985(12) 0.0355 1.0000 Uani . U .
N6 N 1.1804(2) 0.15198(18) 0.56322(14) 0.0292 1.0000 Uani . U .
N19 N 0.8834(2) 0.04695(18) 0.42374(14) 0.0266 1.0000 Uani . U .
N31 N 0.4391(2) 0.36918(19) 0.41067(15) 0.0314 1.0000 Uani . U .
N36 N 0.6649(2) 0.61597(18) 0.47064(14) 0.0277 1.0000 Uani . U .
N55 N 0.4167(2) 0.5761(2) 0.29433(15) 0.0336 1.0000 Uani . U .
N77 N 0.5752(3) 0.1964(2) 0.00734(17) 0.0505 1.0000 Uani . U .
N81 N 0.5919(3) -0.0488(2) 0.08959(15) 0.0397 1.0000 Uani . U .
N99 N 0.8463(4) 0.0746(3) 0.0222(2) 0.0627 1.0000 Uani . U .
N111 N 0.9079(2) 0.24919(19) 0.61255(15) 0.0326 1.0000 Uani . U .
C1 C 0.4565(3) 0.2647(3) 0.0454(3) 0.0943(12) 1.0000 Uiso G U .
C2 C 0.6461(8) -0.0045(5) -0.1498(3) 0.1158 1.0000 Uani . U .
C3 C 1.2428(3) 0.0261(2) 0.47130(19) 0.0311 1.0000 Uani . U .
C4 C 1.2987(3) 0.0967(2) 0.51691(19) 0.0328 1.0000 Uani . U .
C5 C 1.2686(3) 0.1504(2) 0.56340(18) 0.0289 1.0000 Uani . U .
C6 C 0.9599(6) 0.0518(6) 0.2192(4) 0.1176 1.0000 Uani D U .
C7 C 1.1530(6) -0.1313(5) 0.2390(4) 0.0402(19) 0.5000 Uiso D . .
C8 C 0.1434(16) 0.3807(14) 0.2059(10) 0.188(8) 0.7000 Uiso . . .
C9 C 0.2923(8) 0.1573(7) 0.3573(5) 0.041(2) 0.4000 Uiso . . 2
C10 C 0.3410(14) 0.4701(11) 0.9314(9) 0.113(5) 0.5000 Uiso D . .
C11 C 0.2320(10) 0.1056(9) 0.3103(6) 0.059(3) 0.4000 Uiso . . 2
C12 C 0.6983(3) 0.0913(2) 0.39474(19) 0.0314 1.0000 Uani . U .
C13 C 0.7341(3) 0.0355(2) 0.35328(18) 0.0300 1.0000 Uani . U .
C14 C 0.6843(3) 0.0046(3) 0.29062(19) 0.0361 1.0000 Uani . U .
C15 C 0.6016(3) 0.0288(3) 0.2693(2) 0.0401 1.0000 Uani . U .
C16 C 0.5644(3) 0.0856(3) 0.3109(2) 0.0375 1.0000 Uani . U .
C17 C 0.6100(3) 0.1162(3) 0.3723(2) 0.0368 1.0000 Uani . U .
C18 C 0.8227(3) 0.0086(2) 0.37161(17) 0.0284 1.0000 Uani . U .
C19 C 0.2028(10) 0.1285(7) 0.2527(6) 0.047(3) 0.4000 Uiso . . 2
C22 C 0.8950(3) 0.2276(2) 0.38686(18) 0.0310 1.0000 Uani . U .
C23 C 0.3350(4) 0.2093(3) 0.0912(3) 0.0982(13) 1.0000 Uiso G U .
C24 C 0.8131(3) 0.2459(2) 0.34388(17) 0.0302 1.0000 Uani . U .
C25 C 0.7566(3) 0.3035(2) 0.36464(18) 0.0302 1.0000 Uani . U .
C26 C 0.6771(3) 0.3140(2) 0.32402(18) 0.0270 1.0000 Uani . U .
C27 C 0.6152(3) 0.3738(2) 0.34709(18) 0.0295 1.0000 Uani . U .
C37 C 0.7460(3) 0.6429(2) 0.50621(19) 0.0338 1.0000 Uani . U .
C38 C 0.7936(3) 0.5982(2) 0.54951(19) 0.0308 1.0000 Uani . U .
C39 C 0.7515(3) 0.5261(2) 0.56407(16) 0.0266 1.0000 Uani . U .
C41 C 0.7998(3) 0.4928(3) 0.6112(2) 0.0407 1.0000 Uani . U .
C42 C 0.8903(3) 0.5312(3) 0.6445(2) 0.0455 1.0000 Uani . U .
C43 C 0.9330(3) 0.5996(3) 0.6290(2) 0.0507 1.0000 Uani . U .
C44 C 0.8848(3) 0.6356(3) 0.5834(2) 0.0428 1.0000 Uani . U .
C46 C 0.3816(3) 0.7323(3) 0.4560(2) 0.0455 1.0000 Uani . U .
C48 C 0.4615(3) 0.7586(3) 0.3065(2) 0.0356 1.0000 Uani . U .
C49 C 0.4735(3) 0.8464(3) 0.3076(2) 0.0445 1.0000 Uani . U .
C50 C 0.4135(4) 0.8749(3) 0.2614(3) 0.0576 1.0000 Uani . U .
C51 C 0.3498(4) 0.8215(4) 0.2141(3) 0.0816 1.0000 Uani . U .
C52 C 0.3389(4) 0.7345(4) 0.2118(3) 0.0724 1.0000 Uani . U .
C53 C 0.3912(3) 0.7030(3) 0.2581(2) 0.0471 1.0000 Uani . U .
C54 C 0.3751(3) 0.6134(3) 0.2528(2) 0.0465 1.0000 Uani . U .
C58 C 0.7123(4) 0.5905(4) 0.3235(3) 0.0571 1.0000 Uani . U .
C61 C 0.3118(3) 0.2639(3) 0.2966(2) 0.0449 1.0000 Uani . U .
C62 C 0.3493(4) 0.2369(3) 0.3513(2) 0.0616 1.0000 Uani . U .
C63 C 0.4071(3) 0.2922(2) 0.4078(2) 0.0433 1.0000 Uani . U .
C64 C 0.3434(5) 0.1455(4) 0.3472(3) 0.0389(11) 0.6000 Uiso . U 1
C65 C 0.2883(6) 0.0903(5) 0.2964(4) 0.0443(11) 0.6000 Uiso . U 1
C66 C 0.2454(7) 0.1171(6) 0.2436(4) 0.0487(12) 0.6000 Uiso . U 1
C67 C 0.2512(4) 0.2060(3) 0.2455(2) 0.0522(9) 1.0000 Uiso . U .
C68 C 0.6515(3) 0.2654(3) 0.26179(18) 0.0313 1.0000 Uani . U .
C69 C 0.7071(3) 0.2078(3) 0.24164(18) 0.0326 1.0000 Uani . U .
C70 C 0.7883(3) 0.1999(2) 0.28106(18) 0.0305 1.0000 Uani . U .
C71 C 0.6811(3) 0.1497(3) 0.17664(18) 0.0337 1.0000 Uani . U .
C82 C 0.5684(3) -0.1077(3) 0.11713(19) 0.0422 1.0000 Uani . U .
C83 C 0.6360(3) -0.1484(3) 0.15224(18) 0.0390 1.0000 Uani . U .
C84 C 0.7346(3) -0.1296(3) 0.15558(19) 0.0396 1.0000 Uani . U .
C86 C 0.7946(3) -0.1652(3) 0.1957(2) 0.0426 1.0000 Uani . U .
C87 C 0.7594(4) -0.2180(3) 0.2304(2) 0.0446 1.0000 Uani . U .
C88 C 0.6647(3) -0.2386(3) 0.2268(2) 0.0451 1.0000 Uani . U .
C89 C 0.6033(3) -0.2023(3) 0.18761(19) 0.0399 1.0000 Uani . U .
C91 C 0.4075(4) 0.1962(3) 0.0604(3) 0.0917(12) 1.0000 Uiso G U .
C93 C 0.3116(3) 0.2908(3) 0.1071(3) 0.1016(14) 1.0000 Uiso G U .
C94 C 0.3607(4) 0.3593(3) 0.0921(3) 0.1016 1.0000 none G U .
C95 C 0.4331(4) 0.3462(3) 0.0612(3) 0.0994(14) 1.0000 Uiso G U .
C96 C 0.5319(5) 0.2590(4) 0.0115(3) 0.0734 1.0000 Uani . U .
C101 C 0.9313(5) 0.0904(4) 0.0129(3) 0.0719 1.0000 Uani . U .
C102 C 0.9585(5) 0.1464(4) -0.0242(4) 0.0867 1.0000 Uani . U .
C103 C 0.8964(6) 0.1861(5) -0.0584(4) 0.0994 1.0000 Uani . U .
O104 O 0.8013(4) 0.1785(4) -0.0591(3) 0.1115 1.0000 Uani . U .
C105 C 0.9323(7) 0.2406(6) -0.0925(5) 0.1132 1.0000 Uani . U .
C106 C 1.0249(7) 0.2468(5) -0.0964(5) 0.1110 1.0000 Uani . U .
C107 C 1.0826(6) 0.2048(5) -0.0670(5) 0.1117 1.0000 Uani . U .
C108 C 1.0524(6) 0.1544(5) -0.0296(5) 0.1085 1.0000 Uani . U .
C112 C 0.8805(3) 0.2927(2) 0.65865(17) 0.0337 1.0000 Uani . U .
C113 C 0.9428(3) 0.3413(3) 0.7171(2) 0.0382 1.0000 Uani . U .
C114 C 1.0397(3) 0.3480(2) 0.72563(18) 0.0337 1.0000 Uani . U .
C116 C 1.0962(4) 0.3981(3) 0.7836(2) 0.0451 1.0000 Uani . U .
C117 C 1.0536(4) 0.4387(4) 0.8290(2) 0.0633 1.0000 Uani . U .
C118 C 0.9578(4) 0.4300(4) 0.8196(3) 0.0656 1.0000 Uani . U .
C119 C 0.9034(4) 0.3838(4) 0.7645(2) 0.0602 1.0000 Uani . U .
C121 C 1.0371(4) 0.4092(3) 0.5638(2) 0.0571 1.0000 Uani . U .
C124 C 1.3952(3) 0.1113(3) 0.5158(2) 0.0377 1.0000 Uani . U .
C125 C 1.4334(3) 0.0610(3) 0.4736(2) 0.0440 1.0000 Uani . U .
C126 C 1.3756(3) -0.0089(3) 0.4308(2) 0.0465 1.0000 Uani . U .
C127 C 1.2817(3) -0.0246(3) 0.4302(2) 0.0415 1.0000 Uani . U .
C129 C 1.1493(5) 0.1429(5) 0.3893(3) 0.0846 1.0000 Uani . U .
H51 H 1.3145 0.1874 0.5967 0.0346 1.0000 Uiso R . .
H141 H 0.7091 -0.0338 0.2627 0.0433 1.0000 Uiso R . .
H151 H 0.5688 0.0079 0.2267 0.0481 1.0000 Uiso R . .
H161 H 0.5066 0.1028 0.2958 0.0446 1.0000 Uiso R . .
H171 H 0.5835 0.1534 0.3999 0.0442 1.0000 Uiso R . .
H181 H 0.8377 -0.0385 0.3450 0.0344 1.0000 Uiso R . .
H251 H 0.7729 0.3355 0.4069 0.0361 1.0000 Uiso R . .
H371 H 0.7775 0.6959 0.5042 0.0398 1.0000 Uiso R . .
H411 H 0.7709 0.4436 0.6208 0.0488 1.0000 Uiso R . .
H421 H 0.9220 0.5095 0.6778 0.0551 1.0000 Uiso R . .
H431 H 0.9962 0.6230 0.6494 0.0609 1.0000 Uiso R . .
H441 H 0.9138 0.6859 0.5752 0.0519 1.0000 Uiso R . .
H491 H 0.5208 0.8852 0.3389 0.0537 1.0000 Uiso R . .
H501 H 0.4183 0.9340 0.2639 0.0688 1.0000 Uiso R . .
H511 H 0.3125 0.8423 0.1825 0.0975 1.0000 Uiso R . .
H521 H 0.2952 0.6964 0.1778 0.0859 1.0000 Uiso R . .
H541 H 0.3316 0.5791 0.2168 0.0561 1.0000 Uiso R . .
H631 H 0.4219 0.2708 0.4445 0.0520 1.0000 Uiso R . .
H641 H 0.3782 0.1256 0.3804 0.0469 0.6000 Uiso R . 1
H651 H 0.2788 0.0318 0.2961 0.0532 0.6000 Uiso R . 1
H661 H 0.2121 0.0767 0.2066 0.0586 0.6000 Uiso R . 1
H671 H 0.2145 0.2251 0.2126 0.0628 1.0000 Uiso R . .
H681 H 0.5967 0.2722 0.2339 0.0376 1.0000 Uiso R . .
H701 H 0.8279 0.1630 0.2656 0.0373 1.0000 Uiso R . .
H821 H 0.5037 -0.1252 0.1143 0.0502 1.0000 Uiso R . .
H861 H 0.8603 -0.1534 0.1994 0.0509 1.0000 Uiso R . .
H871 H 0.8022 -0.2407 0.2578 0.0536 1.0000 Uiso R . .
H881 H 0.6422 -0.2760 0.2500 0.0540 1.0000 Uiso R . .
H891 H 0.5379 -0.2145 0.1849 0.0481 1.0000 Uiso R . .
H961 H 0.5490 0.3035 -0.0077 0.0878 1.0000 Uiso R . .
H1011 H 0.9779 0.0625 0.0322 0.0867 1.0000 Uiso R . .
H1051 H 0.8927 0.2734 -0.1129 0.1344 1.0000 Uiso R . .
H1061 H 1.0475 0.2819 -0.1212 0.1330 1.0000 Uiso R . .
H1071 H 1.1459 0.2095 -0.0708 0.1340 1.0000 Uiso R . .
H1081 H 1.0946 0.1247 -0.0080 0.1287 1.0000 Uiso R . .
H1121 H 0.8152 0.2931 0.6541 0.0404 1.0000 Uiso R . .
H1161 H 1.1626 0.4041 0.7911 0.0539 1.0000 Uiso R . .
H1171 H 1.0916 0.4727 0.8674 0.0760 1.0000 Uiso R . .
H1181 H 0.9300 0.4563 0.8518 0.0791 1.0000 Uiso R . .
H1191 H 0.8372 0.3800 0.7574 0.0721 1.0000 Uiso R . .
H1241 H 1.4349 0.1579 0.5455 0.0451 1.0000 Uiso R . .
H1251 H 1.4978 0.0734 0.4735 0.0527 1.0000 Uiso R . .
H1261 H 1.4011 -0.0457 0.4023 0.0557 1.0000 Uiso R . .
H1271 H 1.2429 -0.0716 0.4004 0.0500 1.0000 Uiso R . .
H951 H 0.4669(5) 0.3924(3) 0.0508(4) 0.1187 1.0000 Uiso G . .
H941 H 0.3449(6) 0.4142(3) 0.1027(4) 0.1214 1.0000 Uiso G . .
H931 H 0.2622(5) 0.2992(5) 0.1281(4) 0.1218 1.0000 Uiso G . .
H231 H 0.3013(5) 0.1631(4) 0.1016(4) 0.1178 1.0000 Uiso G . .
H581 H 0.7357 0.5669 0.2882 0.0687 1.0000 Uiso R . .
H582 H 0.7388 0.6486 0.3384 0.0687 1.0000 Uiso R . .
H583 H 0.7288 0.5615 0.3558 0.0687 1.0000 Uiso R . .
H1211 H 1.0605 0.4295 0.6079 0.0680 1.0000 Uiso R . .
H1212 H 1.0723 0.4407 0.5422 0.0680 1.0000 Uiso R . .
H1213 H 0.9731 0.4155 0.5530 0.0680 1.0000 Uiso R . .
H1291 H 1.1467 0.1845 0.3651 0.1019 1.0000 Uiso R . .
H1292 H 1.2120 0.1464 0.4118 0.1019 1.0000 Uiso R . .
H1293 H 1.1286 0.0883 0.3622 0.1019 1.0000 Uiso R . .
H21 H 0.6308 -0.0631 -0.1694 0.1403 1.0000 Uiso R . .
H22 H 0.6902 0.0219 -0.1686 0.1403 1.0000 Uiso R . .
H23 H 0.5909 0.0206 -0.1550 0.1403 1.0000 Uiso R . .
H461 H 0.3265 0.7210 0.4709 0.0550 1.0000 Uiso R . .
H462 H 0.4329 0.7565 0.4906 0.0550 1.0000 Uiso R . .
H463 H 0.3725 0.7708 0.4294 0.0550 1.0000 Uiso R . .
H61 H 0.9526 0.0298 0.2546 0.1408 1.0000 Uiso R . .
H62 H 1.0084 0.0995 0.2321 0.1408 1.0000 Uiso R . .
H63 H 0.9028 0.0683 0.2014 0.1408 1.0000 Uiso R . .
H91 H 0.3007 0.1443 0.3974 0.0490 0.4000 Uiso R . 2
H111 H 0.2082 0.0512 0.3148 0.0707 0.4000 Uiso R . 2
H191 H 0.1527 0.0948 0.2205 0.0563 0.4000 Uiso R . 2
H811 H 0.1142 0.3381 0.1692 0.2235 0.7000 Uiso R . .
H812 H 0.0976 0.4109 0.2203 0.2235 0.7000 Uiso R . .
H813 H 0.1724 0.3552 0.2378 0.2235 0.7000 Uiso R . .
H101 H 0.3228 0.5056 0.9647 0.1403 0.5000 Uiso R . .
H102 H 0.4069 0.4720 0.9416 0.1403 0.5000 Uiso R . .
H103 H 0.3237 0.4892 0.8939 0.1403 0.5000 Uiso R . .
H711 H 1.1378 -0.1607 0.1960 0.0493 0.5000 Uiso R . .
H712 H 1.1707 -0.1690 0.2648 0.0493 0.5000 Uiso R . .
H713 H 1.2034 -0.0863 0.2458 0.0493 0.5000 Uiso R . .
H600 H 0.3113 0.3669 0.9537 0.1857 0.5000 Uiso R . .
H30 H 1.0334 -0.0247 0.1911 0.1354 1.0000 Uiso R . .
H54 H 0.5570 0.4206 0.2359 0.1449 0.5000 Uiso R . .
H55 H 0.5988 0.4097 0.1856 0.1449 0.5000 Uiso R . .
H570 H 0.5979 0.5391 0.2747 0.0538 1.0000 Uiso R . .
H1280 H 1.0474 0.1694 0.4069 0.0429 1.0000 Uiso R . .
H1200 H 1.0005 0.2980 0.5151 0.0464 1.0000 Uiso R . .
H450 H 0.3818 0.6127 0.4342 0.0443 1.0000 Uiso R . .
H40 H 0.2628 0.4516 0.2182 0.1874 0.7000 Uiso R . .
H1224 H 0.9827 0.1147 0.6877 0.0456 1.0000 Uiso R . .
H1225 H 1.0195 0.0833 0.6302 0.0456 1.0000 Uiso R . .
H10 H 1.0735 -0.0527 0.2772 0.0786 0.5000 Uiso R . .
H974 H 0.7908 0.2844 0.0695 0.1080 1.0000 Uiso R . .
H975 H 0.8533 0.2356 0.0935 0.1080 1.0000 Uiso R . .
H1090 H 0.6483 -0.0321 -0.0770 0.1039 1.0000 Uiso R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn -0.5299 2.8052 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O20 2_756 Mn1 Mn1 2_756 36.82(6) yes
O20 2_756 Mn1 Mn2 . 83.90(6) yes
Mn1 2_756 Mn1 Mn2 . 102.41(3) yes
O20 2_756 Mn1 Mn3 . 90.07(6) yes
Mn1 2_756 Mn1 Mn3 . 73.22(2) yes
Mn2 . Mn1 Mn3 . 59.334(18) yes
O20 2_756 Mn1 O2 . 85.73(10) yes
Mn1 2_756 Mn1 O2 . 86.92(8) yes
Mn2 . Mn1 O2 . 147.54(8) yes
Mn3 . Mn1 O2 . 151.39(8) yes
O20 2_756 Mn1 O9 . 86.90(10) yes
Mn1 2_756 Mn1 O9 . 87.54(8) yes
Mn2 . Mn1 O9 . 30.24(8) yes
Mn3 . Mn1 O9 . 29.09(8) yes
O2 . Mn1 O9 . 172.61(11) yes
O20 2_756 Mn1 O20 . 82.22(10) yes
Mn1 2_756 Mn1 O20 . 45.40(7) yes
Mn2 . Mn1 O20 . 118.80(8) yes
Mn3 . Mn1 O20 . 61.40(7) yes
O2 . Mn1 O20 . 89.98(11) yes
O20 2_756 Mn1 O128 . 174.58(10) yes
Mn1 2_756 Mn1 O128 . 137.94(8) yes
Mn2 . Mn1 O128 . 100.00(7) yes
Mn3 . Mn1 O128 . 88.72(8) yes
O2 . Mn1 O128 . 92.81(11) yes
O20 2_756 Mn1 N6 . 92.59(11) yes
Mn1 2_756 Mn1 N6 . 129.40(10) yes
Mn2 . Mn1 N6 . 59.33(9) yes
Mn3 . Mn1 N6 . 117.88(9) yes
O2 . Mn1 N6 . 90.61(12) yes
O9 . Mn1 O20 . 89.62(11) yes
O9 . Mn1 O128 . 94.58(11) yes
O20 . Mn1 O128 . 92.56(10) yes
O9 . Mn1 N6 . 89.12(12) yes
O20 . Mn1 N6 . 174.72(12) yes
O128 . Mn1 N6 . 92.65(11) yes
Mn1 . Mn2 Mn3 . 60.527(18) yes
Mn1 . Mn2 O7 . 62.46(8) yes
Mn3 . Mn2 O7 . 122.64(8) yes
Mn1 . Mn2 O9 . 29.86(8) yes
Mn3 . Mn2 O9 . 30.66(8) yes
O7 . Mn2 O9 . 92.12(11) yes
Mn1 . Mn2 O115 . 151.22(9) yes
Mn3 . Mn2 O115 . 147.99(9) yes
O7 . Mn2 O115 . 88.76(11) yes
O9 . Mn2 O115 . 176.53(12) yes
Mn1 . Mn2 O120 . 88.74(7) yes
Mn3 . Mn2 O120 . 78.60(7) yes
O7 . Mn2 O120 . 94.56(11) yes
O9 . Mn2 O120 . 82.46(10) yes
O115 . Mn2 O120 . 94.12(11) yes
Mn1 . Mn2 O122 . 85.56(7) yes
Mn3 . Mn2 O122 . 91.49(8) yes
O7 . Mn2 O122 . 90.03(11) yes
O9 . Mn2 O122 . 88.56(11) yes
O115 . Mn2 O122 . 94.80(11) yes
Mn1 . Mn2 N111 . 119.43(9) yes
Mn3 . Mn2 N111 . 59.75(9) yes
O7 . Mn2 N111 . 176.09(13) yes
O9 . Mn2 N111 . 90.03(12) yes
O115 . Mn2 N111 . 89.28(12) yes
O120 . Mn2 O122 . 170.05(10) yes
O120 . Mn2 N111 . 88.96(12) yes
O122 . Mn2 N111 . 86.75(12) yes
Mn2 . Mn3 Mn1 . 60.139(18) yes
Mn2 . Mn3 O9 . 31.05(8) yes
Mn1 . Mn3 O9 . 29.09(8) yes
Mn2 . Mn3 O11 . 149.54(9) yes
Mn1 . Mn3 O11 . 149.21(9) yes
O9 . Mn3 O11 . 174.09(12) yes
Mn2 . Mn3 O21 . 89.49(7) yes
Mn1 . Mn3 O21 . 93.11(8) yes
O9 . Mn3 O21 . 91.25(11) yes
O11 . Mn3 O21 . 94.61(12) yes
Mn2 . Mn3 O110 . 62.48(8) yes
Mn1 . Mn3 O110 . 121.64(8) yes
O9 . Mn3 O110 . 93.09(11) yes
O11 . Mn3 O110 . 87.06(11) yes
O21 . Mn3 O110 . 96.21(11) yes
Mn2 . Mn3 N19 . 120.02(9) yes
Mn1 . Mn3 N19 . 59.92(9) yes
O9 . Mn3 N19 . 89.00(12) yes
O11 . Mn3 N19 . 89.64(12) yes
O21 . Mn3 N19 . 95.73(11) yes
O110 . Mn3 N19 . 167.83(13) yes
O30 2_666 Mn4 Mn4 2_666 36.35(6) yes
O30 2_666 Mn4 Mn5 . 103.19(7) yes
Mn4 2_666 Mn4 Mn5 . 84.83(2) yes
O30 2_666 Mn4 Mn6 . 82.90(6) yes
Mn4 2_666 Mn4 Mn6 . 100.96(3) yes
Mn5 . Mn4 Mn6 . 60.933(18) yes
O30 2_666 Mn4 O28 . 173.50(10) yes
Mn4 2_666 Mn4 O28 . 137.16(8) yes
Mn5 . Mn4 O28 . 73.39(7) yes
Mn6 . Mn4 O28 . 99.86(7) yes
O30 2_666 Mn4 O30 . 81.78(10) yes
Mn4 2_666 Mn4 O30 . 45.44(8) yes
Mn5 . Mn4 O30 . 64.86(8) yes
Mn6 . Mn4 O30 . 117.78(8) yes
O28 . Mn4 O30 . 91.73(10) yes
O30 2_666 Mn4 O33 . 88.04(10) yes
Mn4 2_666 Mn4 O33 . 88.74(9) yes
Mn5 . Mn4 O33 . 32.42(8) yes
Mn6 . Mn4 O33 . 29.32(8) yes
O28 . Mn4 O33 . 91.56(11) yes
O30 2_666 Mn4 O40 . 86.99(11) yes
Mn4 2_666 Mn4 O40 . 86.74(9) yes
Mn5 . Mn4 O40 . 148.88(8) yes
Mn6 . Mn4 O40 . 150.19(8) yes
O28 . Mn4 O40 . 93.29(11) yes
O30 2_666 Mn4 N36 . 83.69(11) yes
Mn4 2_666 Mn4 N36 . 120.04(9) yes
Mn5 . Mn4 N36 . 118.56(9) yes
Mn6 . Mn4 N36 . 59.61(8) yes
O28 . Mn4 N36 . 102.79(11) yes
O30 . Mn4 O33 . 90.26(11) yes
O30 . Mn4 O40 . 88.17(11) yes
O33 . Mn4 O40 . 174.95(13) yes
O30 . Mn4 N36 . 165.47(12) yes
O33 . Mn4 N36 . 88.82(11) yes
O40 . Mn4 N36 . 91.50(11) yes
Mn4 . Mn5 O33 . 32.72(8) yes
Mn4 . Mn5 O56 . 123.71(9) yes
O33 . Mn5 O56 . 91.90(11) yes
Mn4 . Mn5 O59 . 81.02(7) yes
O33 . Mn5 O59 . 95.09(11) yes
O56 . Mn5 O59 . 102.46(12) yes
Mn4 . Mn5 O60 . 150.06(9) yes
O33 . Mn5 O60 . 166.52(13) yes
O56 . Mn5 O60 . 85.85(12) yes
O59 . Mn5 O60 . 98.38(13) yes
Mn4 . Mn5 N31 . 60.77(9) yes
O33 . Mn5 N31 . 89.73(12) yes
O56 . Mn5 N31 . 166.24(14) yes
O59 . Mn5 N31 . 91.00(12) yes
O60 . Mn5 N31 . 89.38(13) yes
Mn4 . Mn6 O33 . 29.60(8) yes
Mn4 . Mn6 O35 . 62.55(7) yes
O33 . Mn6 O35 . 92.13(11) yes
Mn4 . Mn6 O45 . 90.04(6) yes
O33 . Mn6 O45 . 83.18(11) yes
O35 . Mn6 O45 . 100.36(11) yes
Mn4 . Mn6 O47 . 152.20(9) yes
O33 . Mn6 O47 . 172.55(13) yes
O35 . Mn6 O47 . 90.23(11) yes
O45 . Mn6 O47 . 89.45(11) yes
Mn4 . Mn6 O57 . 92.18(8) yes
O33 . Mn6 O57 . 93.40(12) yes
O35 . Mn6 O57 . 90.36(12) yes
O45 . Mn6 O57 . 168.84(11) yes
O47 . Mn6 O57 . 93.65(13) yes
Mn4 . Mn6 N55 . 117.02(9) yes
O33 . Mn6 N55 . 87.79(12) yes
O35 . Mn6 N55 . 173.39(14) yes
O45 . Mn6 N55 . 86.19(12) yes
O47 . Mn6 N55 . 90.68(12) yes
O57 . Mn6 N55 . 83.05(13) yes
Mn8 . Mn7 Mn9 . 60.67(2) yes
Mn8 . Mn7 O72 . 94.84(9) yes
Mn9 . Mn7 O72 . 77.91(8) yes
Mn8 . Mn7 O74 . 29.02(10) yes
Mn9 . Mn7 O74 . 32.68(10) yes
O72 . Mn7 O74 . 92.00(12) yes
Mn8 . Mn7 O85 . 148.07(10) yes
Mn9 . Mn7 O85 . 150.89(10) yes
O72 . Mn7 O85 . 97.93(12) yes
O74 . Mn7 O85 . 170.06(13) yes
Mn8 . Mn7 O100 . 62.46(11) yes
Mn9 . Mn7 O100 . 123.06(11) yes
O72 . Mn7 O100 . 104.59(16) yes
O74 . Mn7 O100 . 91.15(15) yes
O85 . Mn7 O100 . 85.98(14) yes
Mn8 . Mn7 N81 . 118.75(10) yes
Mn9 . Mn7 N81 . 61.82(10) yes
O72 . Mn7 N81 . 92.37(14) yes
O74 . Mn7 N81 . 90.10(13) yes
O85 . Mn7 N81 . 89.88(14) yes
O100 . Mn7 N81 . 162.94(16) yes
Mn7 . Mn8 Mn9 . 57.98(2) yes
Mn7 . Mn8 O74 . 29.31(9) yes
Mn9 . Mn8 O74 . 29.77(9) yes
Mn7 . Mn8 O76 . 120.67(11) yes
Mn9 . Mn8 O76 . 62.80(11) yes
O74 . Mn8 O76 . 92.32(14) yes
Mn7 . Mn8 O97 . 88.28(13) yes
Mn9 . Mn8 O97 . 88.23(14) yes
O74 . Mn8 O97 . 93.93(17) yes
O76 . Mn8 O97 . 86.53(17) yes
Mn7 . Mn8 O109 . 83.36(12) yes
Mn9 . Mn8 O109 . 89.35(12) yes
O74 . Mn8 O109 . 79.93(15) yes
O76 . Mn8 O109 . 99.77(17) yes
O97 . Mn8 O109 . 171.31(17) yes
Mn7 . Mn8 N99 . 59.70(13) yes
Mn9 . Mn8 N99 . 117.57(13) yes
O74 . Mn8 N99 . 88.75(16) yes
O76 . Mn8 N99 . 173.16(19) yes
O97 . Mn8 N99 . 86.66(19) yes
Mn7 . Mn8 O104 . 151.06(17) yes
Mn9 . Mn8 O104 . 150.72(17) yes
O74 . Mn8 O104 . 171.3(2) yes
O76 . Mn8 O104 . 88.3(2) yes
O97 . Mn8 O104 . 94.7(3) yes
O109 . Mn8 N99 . 87.07(19) yes
O109 . Mn8 O104 . 91.4(2) yes
N99 . Mn8 O104 . 91.7(2) yes
O80 2_655 Mn9 Mn7 . 101.91(8) yes
O80 2_655 Mn9 Mn8 . 84.13(8) yes
Mn7 . Mn9 Mn8 . 61.35(2) yes
O80 2_655 Mn9 O74 . 87.36(12) yes
Mn7 . Mn9 O74 . 32.79(9) yes
Mn8 . Mn9 O74 . 29.57(9) yes
O80 2_655 Mn9 O79 . 175.09(12) yes
Mn7 . Mn9 O79 . 76.71(8) yes
Mn8 . Mn9 O79 . 99.15(9) yes
O74 . Mn9 O79 . 93.71(12) yes
O80 2_655 Mn9 O80 . 78.54(12) yes
Mn7 . Mn9 O80 . 64.85(9) yes
Mn8 . Mn9 O80 . 117.82(10) yes
O74 . Mn9 O80 . 89.96(13) yes
O79 . Mn9 O80 . 96.66(12) yes
O80 2_655 Mn9 O90 . 87.64(14) yes
Mn7 . Mn9 O90 . 150.03(11) yes
Mn8 . Mn9 O90 . 148.56(11) yes
O74 . Mn9 O90 . 174.92(14) yes
O79 . Mn9 O90 . 91.35(13) yes
O80 2_655 Mn9 N77 . 86.66(13) yes
Mn7 . Mn9 N77 . 118.16(13) yes
Mn8 . Mn9 N77 . 58.88(13) yes
O74 . Mn9 N77 . 88.37(16) yes
O79 . Mn9 N77 . 98.15(13) yes
O80 . Mn9 O90 . 89.93(16) yes
O80 . Mn9 N77 . 165.17(14) yes
O90 . Mn9 N77 . 90.44(17) yes
C7 . O1 H10 . 128.9 no
Mn1 . O2 C3 . 124.8(2) yes
C6 . O3 H30 . 109.4 no
C8 . O4 H40 . 119.7 no
H54 . O5 H55 . 107.8 no
C10 . O6 H600 . 108.0 no
Mn2 . O7 N6 . 118.5(2) yes
Mn2 . O9 Mn3 . 118.28(13) yes
Mn2 . O9 Mn1 . 119.89(14) yes
Mn3 . O9 Mn1 . 121.82(13) yes
Mn3 . O11 C12 . 126.3(3) yes
Mn1 2_756 O20 Mn1 . 97.78(10) yes
Mn1 2_756 O20 N19 . 107.21(18) yes
Mn1 . O20 N19 . 115.19(18) yes
Mn3 . O21 C22 . 120.4(2) yes
Mn4 . O28 C27 . 134.1(3) yes
Mn4 2_666 O30 Mn4 . 98.22(10) yes
Mn4 2_666 O30 N31 . 117.3(2) yes
Mn4 . O30 N31 . 111.6(2) yes
Mn4 . O33 Mn5 . 114.86(13) yes
Mn4 . O33 Mn6 . 121.08(14) yes
Mn5 . O33 Mn6 . 121.57(14) yes
Mn6 . O35 N36 . 117.24(19) yes
Mn4 . O40 C39 . 128.4(2) yes
Mn6 . O45 C46 . 131.9(2) yes
Mn6 . O45 H450 . 109.4 no
C46 . O45 H450 . 113.1 no
Mn6 . O47 C48 . 129.9(3) yes
Mn5 . O56 N55 . 117.2(2) yes
Mn6 . O57 C58 . 125.1(3) yes
Mn6 . O57 H570 . 126.0 no
C58 . O57 H570 . 102.6 no
Mn5 . O59 C27 . 123.8(2) yes
Mn5 . O60 C61 . 129.7(3) yes
Mn7 . O72 C71 . 130.1(3) yes
Mn7 . O74 Mn9 . 114.53(15) yes
Mn7 . O74 Mn8 . 121.67(17) yes
Mn9 . O74 Mn8 . 120.66(16) yes
Mn8 . O76 N77 . 115.5(2) yes
Mn9 . O79 C71 . 128.5(3) yes
Mn9 2_655 O80 Mn9 . 101.46(12) yes
Mn9 2_655 O80 N81 . 115.0(2) yes
Mn9 . O80 N81 . 112.2(2) yes
Mn7 . O85 C84 . 130.8(3) yes
Mn9 . O90 C91 . 125.8(3) yes
Mn8 . O97 H974 . 109.1 no
Mn8 . O97 H975 . 109.2 no
H974 . O97 H975 . 109.5 no
Mn7 . O100 N99 . 120.2(3) yes
Mn8 . O109 C2 . 129.8(4) yes
Mn8 . O109 H1090 . 112.2 no
C2 . O109 H1090 . 105.7 no
Mn3 . O110 N111 . 120.0(2) yes
Mn2 . O115 C114 . 131.1(3) yes
Mn2 . O120 C121 . 124.6(3) yes
Mn2 . O120 H1200 . 100.8 no
C121 . O120 H1200 . 108.5 no
Mn2 . O122 H1224 . 135.5 no
Mn2 . O122 H1225 . 95.5 no
H1224 . O122 H1225 . 125.1 no
Mn1 . O128 C129 . 126.2(4) yes
Mn1 . O128 H1280 . 119.6 no
C129 . O128 H1280 . 100.6 no
O7 . N6 Mn1 . 119.1(2) yes
O7 . N6 C5 . 115.3(3) yes
Mn1 . N6 C5 . 125.6(3) yes
O20 . N19 Mn3 . 116.7(2) yes
O20 . N19 C18 . 115.0(3) yes
Mn3 . N19 C18 . 127.2(3) yes
O30 . N31 Mn5 . 118.4(2) yes
O30 . N31 C63 . 114.2(3) yes
Mn5 . N31 C63 . 127.3(3) yes
O35 . N36 Mn4 . 118.3(2) yes
O35 . N36 C37 . 115.8(3) yes
Mn4 . N36 C37 . 125.7(3) yes
O56 . N55 Mn6 . 119.6(2) yes
O56 . N55 C54 . 112.3(3) yes
Mn6 . N55 C54 . 127.9(3) yes
O76 . N77 Mn9 . 116.9(3) yes
O76 . N77 C96 . 117.3(4) yes
Mn9 . N77 C96 . 125.7(4) yes
O80 . N81 Mn7 . 117.3(2) yes
O80 . N81 C82 . 113.7(4) yes
Mn7 . N81 C82 . 129.0(3) yes
O100 . N99 Mn8 . 117.6(3) yes
O100 . N99 C101 . 116.4(5) yes
Mn8 . N99 C101 . 125.9(4) yes
O110 . N111 Mn2 . 117.8(2) yes
O110 . N111 C112 . 114.7(3) yes
Mn2 . N111 C112 . 127.4(3) yes
C91 . C1 C95 . 120.426 yes
C91 . C1 C96 . 124.7(4) yes
C95 . C1 C96 . 114.9(4) yes
O109 . C2 H21 . 109.1 no
O109 . C2 H22 . 110.1 no
H21 . C2 H22 . 109.5 no
O109 . C2 H23 . 109.1 no
H21 . C2 H23 . 109.5 no
H22 . C2 H23 . 109.5 no
O2 . C3 C4 . 120.8(3) yes
O2 . C3 C127 . 118.3(3) yes
C4 . C3 C127 . 120.8(4) yes
C3 . C4 C5 . 126.3(4) yes
C3 . C4 C124 . 116.0(4) yes
C5 . C4 C124 . 117.7(4) yes
C4 . C5 N6 . 123.1(4) yes
C4 . C5 H51 . 118.5 no
N6 . C5 H51 . 118.4 no
O3 . C6 H61 . 109.0 no
O3 . C6 H62 . 110.0 no
H61 . C6 H62 . 109.5 no
O3 . C6 H63 . 109.4 no
H61 . C6 H63 . 109.5 no
H62 . C6 H63 . 109.5 no
O1 . C7 H711 . 108.8 no
O1 . C7 H712 . 109.9 no
H711 . C7 H712 . 109.5 no
O1 . C7 H713 . 109.6 no
H711 . C7 H713 . 109.5 no
H712 . C7 H713 . 109.5 no
O4 . C8 H811 . 110.0 no
O4 . C8 H812 . 109.1 no
H811 . C8 H812 . 109.5 no
O4 . C8 H813 . 109.3 no
H811 . C8 H813 . 109.5 no
H812 . C8 H813 . 109.5 no
C11 . C9 C62 . 123.6(10) yes
C11 . C9 H91 . 118.3 no
C62 . C9 H91 . 118.2 no
O6 . C10 H101 . 111.5 no
O6 . C10 H102 . 108.9 no
H101 . C10 H102 . 109.5 no
O6 . C10 H103 . 108.0 no
H101 . C10 H103 . 109.5 no
H102 . C10 H103 . 109.5 no
C9 . C11 C19 . 121.1(12) yes
C9 . C11 H111 . 119.4 no
C19 . C11 H111 . 119.5 no
O11 . C12 C13 . 124.7(4) yes
O11 . C12 C17 . 116.4(3) yes
C13 . C12 C17 . 118.8(4) yes
C12 . C13 C14 . 120.0(4) yes
C12 . C13 C18 . 122.4(3) yes
C14 . C13 C18 . 117.6(4) yes
C13 . C14 C15 . 121.1(4) yes
C13 . C14 H141 . 119.5 no
C15 . C14 H141 . 119.4 no
C14 . C15 C16 . 119.4(4) yes
C14 . C15 H151 . 120.3 no
C16 . C15 H151 . 120.2 no
C15 . C16 C17 . 121.4(4) yes
C15 . C16 H161 . 119.3 no
C17 . C16 H161 . 119.4 no
C12 . C17 C16 . 119.2(4) yes
C12 . C17 H171 . 120.4 no
C16 . C17 H171 . 120.4 no
C13 . C18 N19 . 122.1(3) yes
C13 . C18 H181 . 119.0 no
N19 . C18 H181 . 118.9 no
C11 . C19 C67 . 116.9(11) yes
C11 . C19 H191 . 121.5 no
C67 . C19 H191 . 121.6 no
O23 . C22 O21 . 124.3(3) yes
O23 . C22 C24 . 116.6(3) yes
O21 . C22 C24 . 119.2(4) yes
C91 . C23 C93 . 120.254 yes
C91 . C23 H231 . 119.9 no
C93 . C23 H231 . 119.9 no
C22 . C24 C25 . 122.4(3) yes
C22 . C24 C70 . 118.7(3) yes
C25 . C24 C70 . 118.8(3) yes
C24 . C25 C26 . 120.4(4) yes
C24 . C25 H251 . 119.8 no
C26 . C25 H251 . 119.8 no
C25 . C26 C27 . 120.2(3) yes
C25 . C26 C68 . 120.1(4) yes
C27 . C26 C68 . 119.7(3) yes
C26 . C27 O59 . 118.3(3) yes
C26 . C27 O28 . 116.4(3) yes
O59 . C27 O28 . 125.4(4) yes
N36 . C37 C38 . 124.5(4) yes
N36 . C37 H371 . 117.7 no
C38 . C37 H371 . 117.8 no
C37 . C38 C39 . 124.1(3) yes
C37 . C38 C44 . 116.9(3) yes
C39 . C38 C44 . 118.6(3) yes
C38 . C39 O40 . 122.5(3) yes
C38 . C39 C41 . 119.9(4) yes
O40 . C39 C41 . 117.5(3) yes
C39 . C41 C42 . 120.6(4) yes
C39 . C41 H411 . 119.7 no
C42 . C41 H411 . 119.8 no
C41 . C42 C43 . 119.8(4) yes
C41 . C42 H421 . 120.1 no
C43 . C42 H421 . 120.1 no
C42 . C43 C44 . 120.5(4) yes
C42 . C43 H431 . 119.8 no
C44 . C43 H431 . 119.7 no
C38 . C44 C43 . 120.5(4) yes
C38 . C44 H441 . 119.8 no
C43 . C44 H441 . 119.7 no
O45 . C46 H461 . 109.5 no
O45 . C46 H462 . 109.5 no
H461 . C46 H462 . 109.5 no
O45 . C46 H463 . 109.4 no
H461 . C46 H463 . 109.5 no
H462 . C46 H463 . 109.5 no
O47 . C48 C49 . 117.4(4) yes
O47 . C48 C53 . 123.8(4) yes
C49 . C48 C53 . 118.7(4) yes
C48 . C49 C50 . 118.7(4) yes
C48 . C49 H491 . 120.7 no
C50 . C49 H491 . 120.6 no
C49 . C50 C51 . 122.3(5) yes
C49 . C50 H501 . 118.8 no
C51 . C50 H501 . 118.9 no
C50 . C51 C52 . 119.3(5) yes
C50 . C51 H511 . 120.4 no
C52 . C51 H511 . 120.3 no
C51 . C52 C53 . 121.2(5) yes
C51 . C52 H521 . 119.5 no
C53 . C52 H521 . 119.3 no
C48 . C53 C52 . 119.6(4) yes
C48 . C53 C54 . 122.5(4) yes
C52 . C53 C54 . 117.8(5) yes
C53 . C54 N55 . 124.0(4) yes
C53 . C54 H541 . 118.1 no
N55 . C54 H541 . 117.9 no
O57 . C58 H581 . 109.5 no
O57 . C58 H582 . 109.6 no
H581 . C58 H582 . 109.5 no
O57 . C58 H583 . 109.4 no
H581 . C58 H583 . 109.5 no
H582 . C58 H583 . 109.5 no
O60 . C61 C62 . 121.9(4) yes
O60 . C61 C67 . 118.3(4) yes
C62 . C61 C67 . 119.7(4) yes
C61 . C62 C63 . 124.1(4) yes
C61 . C62 C64 . 118.3(5) yes
C63 . C62 C64 . 116.7(5) yes
C62 . C63 N31 . 122.5(4) yes
C62 . C63 H631 . 118.8 no
N31 . C63 H631 . 118.7 no
C62 . C64 C65 . 119.7(7) yes
C62 . C64 H641 . 120.2 no
C65 . C64 H641 . 120.1 no
C64 . C65 C66 . 121.4(8) yes
C64 . C65 H651 . 119.5 no
C66 . C65 H651 . 119.1 no
C65 . C66 C67 . 119.9(7) yes
C65 . C66 H661 . 120.1 no
C67 . C66 H661 . 120.0 no
C66 . C67 C61 . 118.9(5) yes
C66 . C67 H671 . 120.6 no
C61 . C67 H671 . 120.6 no
C26 . C68 C69 . 119.3(3) yes
C26 . C68 H681 . 120.3 no
C69 . C68 H681 . 120.4 no
C68 . C69 C70 . 120.7(4) yes
C68 . C69 C71 . 122.3(3) yes
C70 . C69 C71 . 116.9(3) yes
C24 . C70 C69 . 120.6(4) yes
C24 . C70 H701 . 119.8 no
C69 . C70 H701 . 119.7 no
C69 . C71 O79 . 116.6(4) yes
C69 . C71 O72 . 117.3(3) yes
O79 . C71 O72 . 125.9(4) yes
N81 . C82 C83 . 123.3(4) yes
N81 . C82 H821 . 118.3 no
C83 . C82 H821 . 118.4 no
C82 . C83 C84 . 121.9(4) yes
C82 . C83 C89 . 117.9(4) yes
C84 . C83 C89 . 120.0(4) yes
C83 . C84 O85 . 123.3(4) yes
C83 . C84 C86 . 117.5(4) yes
O85 . C84 C86 . 119.2(4) yes
C84 . C86 C87 . 120.9(4) yes
C84 . C86 H861 . 119.6 no
C87 . C86 H861 . 119.6 no
C86 . C87 C88 . 122.6(4) yes
C86 . C87 H871 . 118.8 no
C88 . C87 H871 . 118.6 no
C87 . C88 C89 . 117.4(4) yes
C87 . C88 H881 . 121.2 no
C89 . C88 H881 . 121.3 no
C83 . C89 C88 . 121.6(4) yes
C83 . C89 H891 . 119.3 no
C88 . C89 H891 . 119.1 no
C1 . C91 C23 . 119.320 yes
C1 . C91 O90 . 122.1(4) yes
C23 . C91 O90 . 118.4(4) yes
C23 . C93 C94 . 120.426 yes
C23 . C93 H931 . 119.8 no
C94 . C93 H931 . 119.8 no
C93 . C94 C95 . 119.320 yes
C93 . C94 H941 . 120.3 no
C95 . C94 H941 . 120.3 no
C1 . C95 C94 . 120.254 yes
C1 . C95 H951 . 119.9 no
C94 . C95 H951 . 119.9 no
C1 . C96 N77 . 121.7(5) yes
C1 . C96 H961 . 119.2 no
N77 . C96 H961 . 119.1 no
N99 . C101 C102 . 124.8(6) yes
N99 . C101 H1011 . 117.6 no
C102 . C101 H1011 . 117.6 no
C101 . C102 C103 . 123.3(6) yes
C101 . C102 C108 . 116.7(7) yes
C103 . C102 C108 . 119.7(6) yes
C102 . C103 O104 . 124.3(6) yes
C102 . C103 C105 . 117.8(8) yes
O104 . C103 C105 . 117.9(7) yes
C103 . O104 Mn8 . 128.4(4) yes
C103 . C105 C106 . 120.3(8) yes
C103 . C105 H1051 . 119.9 no
C106 . C105 H1051 . 119.8 no
C105 . C106 C107 . 121.6(7) yes
C105 . C106 H1061 . 119.4 no
C107 . C106 H1061 . 119.0 no
C106 . C107 C108 . 120.5(7) yes
C106 . C107 H1071 . 120.1 no
C108 . C107 H1071 . 119.4 no
C102 . C108 C107 . 119.8(8) yes
C102 . C108 H1081 . 120.0 no
C107 . C108 H1081 . 120.2 no
N111 . C112 C113 . 124.5(4) yes
N111 . C112 H1121 . 117.8 no
C113 . C112 H1121 . 117.8 no
C112 . C113 C114 . 121.0(4) yes
C112 . C113 C119 . 118.6(4) yes
C114 . C113 C119 . 120.4(4) yes
C113 . C114 O115 . 124.9(4) yes
C113 . C114 C116 . 117.8(4) yes
O115 . C114 C116 . 117.3(4) yes
C114 . C116 C117 . 119.5(5) yes
C114 . C116 H1161 . 120.3 no
C117 . C116 H1161 . 120.2 no
C116 . C117 C118 . 121.3(5) yes
C116 . C117 H1171 . 119.3 no
C118 . C117 H1171 . 119.4 no
C117 . C118 C119 . 119.8(5) yes
C117 . C118 H1181 . 120.1 no
C119 . C118 H1181 . 120.1 no
C113 . C119 C118 . 121.1(5) yes
C113 . C119 H1191 . 119.4 no
C118 . C119 H1191 . 119.5 no
O120 . C121 H1211 . 109.4 no
O120 . C121 H1212 . 109.5 no
H1211 . C121 H1212 . 109.5 no
O120 . C121 H1213 . 109.5 no
H1211 . C121 H1213 . 109.5 no
H1212 . C121 H1213 . 109.5 no
C4 . C124 C125 . 122.8(4) yes
C4 . C124 H1241 . 118.6 no
C125 . C124 H1241 . 118.6 no
C124 . C125 C126 . 118.8(4) yes
C124 . C125 H1251 . 120.6 no
C126 . C125 H1251 . 120.6 no
C125 . C126 C127 . 120.0(4) yes
C125 . C126 H1261 . 120.0 no
C127 . C126 H1261 . 120.0 no
C126 . C127 C3 . 121.6(4) yes
C126 . C127 H1271 . 119.3 no
C3 . C127 H1271 . 119.2 no
O128 . C129 H1291 . 109.4 no
O128 . C129 H1292 . 109.4 no
H1291 . C129 H1292 . 109.5 no
O128 . C129 H1293 . 109.6 no
H1291 . C129 H1293 . 109.5 no
H1292 . C129 H1293 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O20 2_756 2.348(3) yes
Mn1 Mn1 2_756 3.2670(11) yes
Mn1 Mn2 . 3.2680(8) yes
Mn1 Mn3 . 3.2806(8) yes
Mn1 O2 . 1.903(3) yes
Mn1 O9 . 1.877(3) yes
Mn1 O20 . 1.976(2) yes
Mn1 O128 . 2.161(3) yes
Mn1 N6 . 2.002(3) yes
Mn2 Mn3 . 3.2413(8) yes
Mn2 O7 . 1.908(3) yes
Mn2 O9 . 1.899(2) yes
Mn2 O115 . 1.859(2) yes
Mn2 O120 . 2.286(3) yes
Mn2 O122 . 2.287(3) yes
Mn2 N111 . 2.001(3) yes
Mn3 O9 . 1.877(3) yes
Mn3 O11 . 1.863(3) yes
Mn3 O21 . 2.213(3) yes
Mn3 O110 . 1.882(3) yes
Mn3 N19 . 2.003(3) yes
Mn4 O30 2_666 2.365(3) yes
Mn4 Mn4 2_666 3.2859(12) yes
Mn4 Mn5 . 3.1616(8) yes
Mn4 Mn6 . 3.2659(8) yes
Mn4 O28 . 2.138(3) yes
Mn4 O30 . 1.968(2) yes
Mn4 O33 . 1.884(3) yes
Mn4 O40 . 1.870(3) yes
Mn4 N36 . 2.004(3) yes
Mn5 O33 . 1.868(3) yes
Mn5 O56 . 1.901(3) yes
Mn5 O59 . 2.109(3) yes
Mn5 O60 . 1.868(3) yes
Mn5 N31 . 2.000(3) yes
Mn6 O33 . 1.867(2) yes
Mn6 O35 . 1.923(3) yes
Mn6 O45 . 2.300(3) yes
Mn6 O47 . 1.872(3) yes
Mn6 O57 . 2.272(3) yes
Mn6 N55 . 1.990(3) yes
Mn7 Mn8 . 3.2619(10) yes
Mn7 Mn9 . 3.1517(9) yes
Mn7 O72 . 2.075(3) yes
Mn7 O74 . 1.876(3) yes
Mn7 O85 . 1.863(3) yes
Mn7 O100 . 1.878(4) yes
Mn7 N81 . 1.997(4) yes
Mn8 Mn9 . 3.2407(12) yes
Mn8 O74 . 1.859(3) yes
Mn8 O76 . 1.917(4) yes
Mn8 O97 . 2.295(4) yes
Mn8 O109 . 2.366(4) yes
Mn8 N99 . 2.003(5) yes
Mn8 O104 . 1.849(5) yes
Mn9 O80 2_655 2.332(3) yes
Mn9 O74 . 1.870(3) yes
Mn9 O79 . 2.130(3) yes
Mn9 O80 . 1.975(3) yes
Mn9 O90 . 1.868(4) yes
Mn9 N77 . 2.026(4) yes
O1 C7 . 1.369(11) yes
O1 H10 . 0.850 no
O2 C3 . 1.360(5) yes
O3 C6 . 1.379(9) yes
O3 H30 . 0.850 no
O4 C8 . 1.36(2) yes
O4 H40 . 0.850 no
O5 H54 . 0.850 no
O5 H55 . 0.850 no
O6 C10 . 1.44(2) yes
O6 H600 . 0.850 no
O7 N6 . 1.369(4) yes
O11 C12 . 1.320(5) yes
O20 N19 . 1.393(4) yes
O21 C22 . 1.254(5) yes
O23 C22 . 1.254(5) yes
O28 C27 . 1.258(5) yes
O30 N31 . 1.391(4) yes
O35 N36 . 1.386(4) yes
O40 C39 . 1.349(5) yes
O45 C46 . 1.420(5) yes
O45 H450 . 0.850 no
O47 C48 . 1.340(5) yes
O56 N55 . 1.381(4) yes
O57 C58 . 1.435(6) yes
O57 H570 . 0.850 no
O59 C27 . 1.260(5) yes
O60 C61 . 1.308(5) yes
O72 C71 . 1.252(5) yes
O76 N77 . 1.372(6) yes
O79 C71 . 1.260(5) yes
O80 N81 . 1.407(5) yes
O85 C84 . 1.331(5) yes
O90 C91 . 1.334(5) yes
O97 H974 . 0.850 no
O97 H975 . 0.850 no
O100 N99 . 1.385(5) yes
O109 C2 . 1.336(8) yes
O109 H1090 . 0.850 no
O110 N111 . 1.365(4) yes
O115 C114 . 1.313(5) yes
O120 C121 . 1.425(5) yes
O120 H1200 . 0.850 no
O122 H1224 . 0.850 no
O122 H1225 . 0.850 no
O128 C129 . 1.333(6) yes
O128 H1280 . 0.850 no
N6 C5 . 1.303(5) yes
N19 C18 . 1.308(5) yes
N31 C63 . 1.277(5) yes
N36 C37 . 1.271(5) yes
N55 C54 . 1.304(5) yes
N77 C96 . 1.265(7) yes
N81 C82 . 1.294(6) yes
N99 C101 . 1.316(8) yes
N111 C112 . 1.289(5) yes
C1 C91 . 1.397 yes
C1 C95 . 1.410 yes
C1 C96 . 1.465(8) yes
C2 H21 . 0.950 no
C2 H22 . 0.950 no
C2 H23 . 0.950 no
C3 C4 . 1.423(6) yes
C3 C127 . 1.366(6) yes
C4 C5 . 1.396(6) yes
C4 C124 . 1.422(6) yes
C5 H51 . 0.950 no
C6 H61 . 0.950 no
C6 H62 . 0.950 no
C6 H63 . 0.950 no
C7 H711 . 0.950 no
C7 H712 . 0.950 no
C7 H713 . 0.950 no
C8 H811 . 0.950 no
C8 H812 . 0.950 no
C8 H813 . 0.950 no
C9 C11 . 1.305(17) yes
C9 C62 . 1.511(11) yes
C9 H91 . 0.950 no
C10 H101 . 0.950 no
C10 H102 . 0.950 no
C10 H103 . 0.950 no
C11 C19 . 1.411(18) yes
C11 H111 . 0.950 no
C12 C13 . 1.391(6) yes
C12 C17 . 1.436(6) yes
C13 C14 . 1.404(6) yes
C13 C18 . 1.437(6) yes
C14 C15 . 1.352(6) yes
C14 H141 . 0.950 no
C15 C16 . 1.413(6) yes
C15 H151 . 0.950 no
C16 C17 . 1.363(6) yes
C16 H161 . 0.950 no
C17 H171 . 0.950 no
C18 H181 . 0.950 no
C19 C67 . 1.436(13) yes
C19 H191 . 0.950 no
C22 C24 . 1.487(5) yes
C23 C91 . 1.395 yes
C23 C93 . 1.410 yes
C23 H231 . 0.950 no
C24 C25 . 1.398(6) yes
C24 C70 . 1.404(5) yes
C25 C26 . 1.385(6) yes
C25 H251 . 0.950 no
C26 C27 . 1.498(5) yes
C26 C68 . 1.406(5) yes
C37 C38 . 1.448(5) yes
C37 H371 . 0.950 no
C38 C39 . 1.396(5) yes
C38 C44 . 1.407(6) yes
C39 C41 . 1.390(6) yes
C41 C42 . 1.399(6) yes
C41 H411 . 0.950 no
C42 C43 . 1.360(6) yes
C42 H421 . 0.950 no
C43 C44 . 1.392(6) yes
C43 H431 . 0.950 no
C44 H441 . 0.950 no
C46 H461 . 0.950 no
C46 H462 . 0.950 no
C46 H463 . 0.950 no
C48 C49 . 1.422(6) yes
C48 C53 . 1.418(7) yes
C49 C50 . 1.411(6) yes
C49 H491 . 0.950 no
C50 C51 . 1.344(8) yes
C50 H501 . 0.950 no
C51 C52 . 1.404(8) yes
C51 H511 . 0.950 no
C52 C53 . 1.386(7) yes
C52 H521 . 0.950 no
C53 C54 . 1.435(6) yes
C54 H541 . 0.950 no
C58 H581 . 0.950 no
C58 H582 . 0.950 no
C58 H583 . 0.950 no
C61 C62 . 1.412(7) yes
C61 C67 . 1.401(7) yes
C62 C63 . 1.440(6) yes
C62 C64 . 1.472(8) yes
C63 H631 . 0.950 no
C64 C65 . 1.348(11) yes
C64 H641 . 0.950 no
C65 C66 . 1.400(12) yes
C65 H651 . 0.950 no
C66 C67 . 1.439(10) yes
C66 H661 . 0.950 no
C67 H671 . 0.950 no
C68 C69 . 1.385(6) yes
C68 H681 . 0.950 no
C69 C70 . 1.375(5) yes
C69 C71 . 1.514(6) yes
C70 H701 . 0.950 no
C82 C83 . 1.452(6) yes
C82 H821 . 0.950 no
C83 C84 . 1.436(7) yes
C83 C89 . 1.401(6) yes
C84 C86 . 1.392(6) yes
C86 C87 . 1.393(7) yes
C86 H861 . 0.950 no
C87 C88 . 1.381(7) yes
C87 H871 . 0.950 no
C88 C89 . 1.400(6) yes
C88 H881 . 0.950 no
C89 H891 . 0.950 no
C93 C94 . 1.397 yes
C93 H931 . 0.950 no
C94 C95 . 1.395 yes
C94 H941 . 0.950 no
C95 H951 . 0.950 no
C96 H961 . 0.950 no
C101 C102 . 1.427(9) yes
C101 H1011 . 0.950 no
C102 C103 . 1.380(11) yes
C102 C108 . 1.406(10) yes
C103 O104 . 1.389(9) yes
C103 C105 . 1.409(10) yes
C105 C106 . 1.378(12) yes
C105 H1051 . 0.950 no
C106 C107 . 1.313(13) yes
C106 H1061 . 0.950 no
C107 C108 . 1.385(10) yes
C107 H1071 . 0.950 no
C108 H1081 . 0.950 no
C112 C113 . 1.455(6) yes
C112 H1121 . 0.950 no
C113 C114 . 1.392(6) yes
C113 C119 . 1.406(6) yes
C114 C116 . 1.423(6) yes
C116 C117 . 1.393(7) yes
C116 H1161 . 0.950 no
C117 C118 . 1.373(8) yes
C117 H1171 . 0.950 no
C118 C119 . 1.350(8) yes
C118 H1181 . 0.950 no
C119 H1191 . 0.950 no
C121 H1211 . 0.950 no
C121 H1212 . 0.950 no
C121 H1213 . 0.950 no
C124 C125 . 1.372(6) yes
C124 H1241 . 0.950 no
C125 C126 . 1.399(7) yes
C125 H1251 . 0.950 no
C126 C127 . 1.376(6) yes
C126 H1261 . 0.950 no
C127 H1271 . 0.950 no
C129 H1291 . 0.950 no
C129 H1292 . 0.950 no
C129 H1293 . 0.950 no
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 0.000 0.500 0.000 736 159 ' '
2 0.142 0.568 0.522 14 1 ' '
3 0.225 0.658 0.493 7 0 ' '
4 0.449 0.190 0.219 13 1 ' '
5 0.550 0.810 0.781 12 1 ' '
6 0.785 0.351 0.505 9 1 ' '
7 0.865 0.442 0.474 12 1 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
0 0 1 x
#END Loops that were not found in dictionaries
