#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:45:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/61/7236175.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_7236175
loop_
_publ_author_name
'Xu, Yu-Ci'
'Chen, Yu'
'Qiu, Hai-Jiang'
'Zeng, Xiao-Shan'
'Xu, Hui-Ling'
'Li, Jie'
'Zeng, Yong-Fei'
'Xiao, Dong-Rong'
_publ_section_title
;
 Metal nuclearity affects network connectivity: a series of highly
 connected metal--organic frameworks based on polynuclear metal clusters
 as secondary building units
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8182
_journal_paper_doi               10.1039/C6CE01287F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 Mn3 N4 O18, C10 H10 N2, 2(H2 O)'
_chemical_formula_sum            'C42 H26 Mn3 N6 O20'
_chemical_formula_weight         1099.51
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                112.088(2)
_cell_angle_beta                 101.488(2)
_cell_angle_gamma                94.1132(18)
_cell_formula_units_Z            1
_cell_length_a                   9.7826(2)
_cell_length_b                   10.3101(2)
_cell_length_c                   12.1333(3)
_cell_measurement_reflns_used    11878
_cell_measurement_temperature    289.03(10)
_cell_measurement_theta_max      71.3850
_cell_measurement_theta_min      4.6550
_cell_volume                     1096.65(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00  108.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   76.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00  109.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203 -178.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00   63.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega  -32.00   56.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   76.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  116.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  110.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  110.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00  116.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -112.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega  101.00  178.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  112.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega   91.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00  135.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   98.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00  146.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 24 omega   90.00  175.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 25 omega   40.00  135.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega   57.00  109.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 32 omega  -35.00   66.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  -19.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 33 omega   10.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 34 omega   57.00  109.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203  178.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 35 omega   18.00  106.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 36 omega   20.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 37 omega   20.00  104.00   1.0000    1.2900
omega____ theta____ kappa____ phi______ frames
    -       36.7203   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 38 omega   87.00  178.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 39 omega   70.00  178.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
 40 omega   91.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 41 omega   90.00  145.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   91.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   81.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 48 omega   91.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 49 omega   91.00  176.00   1.0000    6.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0319963000
_diffrn_orient_matrix_UB_12      0.0197501000
_diffrn_orient_matrix_UB_13      0.1354139000
_diffrn_orient_matrix_UB_21      0.1511231000
_diffrn_orient_matrix_UB_22      0.0735290000
_diffrn_orient_matrix_UB_23      0.0204740000
_diffrn_orient_matrix_UB_31      -0.0515114000
_diffrn_orient_matrix_UB_32      0.1445814000
_diffrn_orient_matrix_UB_33      0.0348693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20392
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.503
_diffrn_reflns_theta_min         4.055
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             555
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0802P)²+0.8834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4007
_reflns_number_total             4219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01287f2.cif
_cod_data_source_block           7
_cod_original_cell_volume        1096.64(5)
_cod_database_code               7236175
_chemical_oxdiff_formula         'C1 H1 O1 N1 Mn1 Cl1'
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C21-C20 = C20-C19 = C19-C18 = C18-C17
 1.38 with sigma of 0.01
 C22-C23 = C23-C24 = C22-C26 = C26-C25
 1.38 with sigma of 0.01
 C21-N3 = N3-C17 = C24-N4 = N4-C25
 1.34 with sigma of 0.01
3. Rigid bond restraints
 C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, N3, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O9(0.5) O10(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5)
 C20(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26(0.5) N3(0.5) H3a(0.5) N4(0.5) H4(0.5)
 O2W(0.5) H2Wa(0.5) H2Wb(0.5) O1W(0.5) H1Wa(0.5) H1Wb(0.5)
6.a Riding coordinates:
 O2W(H2Wa,H2Wb), O1W(H1Wa,H1Wb)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C14(H14), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), N3(H3a), N4(H4)
;
_shelx_shelxl_version_number     2014/7
_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
C1 C 0.7670(3) 0.6969(3) 0.6007(3) 0.0306(6) Uani 1 1 d . . . . .
C2 C 0.6118(3) 0.6798(3) 0.5470(2) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.5606(3) 0.6131(3) 0.4204(2) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.6218 0.5794 0.3703 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4177(3) 0.5977(3) 0.3702(2) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.3231(3) 0.6442(3) 0.4423(2) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.2273 0.6334 0.4068 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3747(3) 0.7073(3) 0.5688(2) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.5192(3) 0.7262(3) 0.6211(2) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.5535 0.7701 0.7058 0.031 Uiso 1 1 calc R . . . .
C8 C 0.2741(3) 0.7529(3) 0.6490(2) 0.0282(5) Uani 1 1 d . . . . .
C9 C 0.2037(3) 0.4667(3) 0.0590(2) 0.0307(6) Uani 1 1 d . . . . .
C10 C 0.1776(3) 0.3194(3) 0.0111(3) 0.0319(6) Uani 1 1 d . . . . .
H10 H 0.1997 0.2710 0.0617 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1178(3) 0.2456(3) -0.1138(3) 0.0297(6) Uani 1 1 d . . . . .
C12 C 0.0855(3) 0.3190(3) -0.1892(2) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.0478 0.2693 -0.2730 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1098(3) 0.4667(3) -0.1388(2) 0.0271(5) Uani 1 1 d . . . . .
C14 C 0.1680(3) 0.5407(3) -0.0140(2) 0.0301(6) Uani 1 1 d . . . . .
H14 H 0.1828 0.6393 0.0203 0.036 Uiso 1 1 calc R . . . .
C15 C 0.0887(3) 0.0868(3) -0.1674(3) 0.0322(6) Uani 1 1 d . . . . .
C16 C 0.0699(3) 0.5470(3) -0.2180(2) 0.0280(5) Uani 1 1 d . . . . .
Mn1 Mn 1.04286(4) 0.81502(4) 0.74738(4) 0.02540(15) Uani 1 1 d . . . . .
Mn2 Mn 1.0000 0.5000 0.5000 0.02074(16) Uani 1 2 d S T P . .
N1 N 0.3676(3) 0.5197(3) 0.2384(2) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.2589(3) 0.5491(3) 0.1879(2) 0.0398(6) Uani 1 1 d . . . . .
O1 O 0.8178(2) 0.7803(3) 0.7100(2) 0.0473(6) Uani 1 1 d . . . . .
O2 O 0.8386(2) 0.6280(3) 0.5314(2) 0.0473(6) Uani 1 1 d . . . . .
O3 O 0.3187(2) 0.8336(3) 0.7587(2) 0.0498(6) Uani 1 1 d . . . . .
O4 O 0.14225(19) 0.7089(2) 0.60051(18) 0.0296(4) Uani 1 1 d . . . . .
O5 O 0.1039(3) 0.0222(2) -0.0975(2) 0.0444(5) Uani 1 1 d . . . . .
O6 O 0.0492(3) 0.0198(2) -0.2817(2) 0.0429(5) Uani 1 1 d . . . . .
O7 O 0.0217(2) 0.4773(2) -0.33006(18) 0.0386(5) Uani 1 1 d . . . . .
O8 O 0.0868(2) 0.6801(2) -0.16382(19) 0.0387(5) Uani 1 1 d . . . . .
O9 O 0.4506(5) 0.4504(6) 0.1813(4) 0.0569(15) Uani 0.5 1 d . . . . .
O10 O 0.2407(9) 0.6808(7) 0.2286(6) 0.084(2) Uani 0.5 1 d . . . . .
C17 C 0.3054(9) -0.0752(9) 0.0807(8) 0.065(2) Uani 0.5 1 d D U . A -1
H17 H 0.2250 -0.0425 0.0528 0.078 Uiso 0.5 1 calc R . . A -1
C18 C 0.3489(8) -0.0506(8) 0.2050(7) 0.0586(18) Uani 0.5 1 d D U . A -1
H18 H 0.2965 -0.0050 0.2601 0.070 Uiso 0.5 1 calc R . . A -1
C19 C 0.4712(9) -0.0959(8) 0.2432(7) 0.063(2) Uani 0.5 1 d D U . A -1
C20 C 0.5359(9) -0.1739(10) 0.1566(7) 0.071(2) Uani 0.5 1 d D U . A -1
H20 H 0.6168 -0.2089 0.1799 0.086 Uiso 0.5 1 calc R . . A -1
C21 C 0.4835(9) -0.2010(11) 0.0368(8) 0.089(3) Uani 0.5 1 d D U . A -1
H21 H 0.5239 -0.2612 -0.0220 0.107 Uiso 0.5 1 calc R . . A -1
C22 C 0.5506(8) -0.0535(7) 0.3772(6) 0.0488(16) Uani 0.5 1 d D U . A -1
C23 C 0.6923(8) -0.0392(9) 0.4224(8) 0.0634(19) Uani 0.5 1 d D U . A -1
H23 H 0.7515 -0.0610 0.3690 0.076 Uiso 0.5 1 calc R . . A -1
C24 C 0.7478(10) 0.0068(10) 0.5448(9) 0.085(3) Uani 0.5 1 d D U . A -1
H24 H 0.8450 0.0168 0.5743 0.102 Uiso 0.5 1 calc R . . A -1
C25 C 0.5288(14) 0.0280(18) 0.5850(9) 0.074(3) Uani 0.5 1 d D U . A -1
H25 H 0.4735 0.0546 0.6415 0.089 Uiso 0.5 1 calc R . . A -1
C26 C 0.4681(14) -0.0223(14) 0.4609(8) 0.068(3) Uani 0.5 1 d D U . A -1
H26 H 0.3703 -0.0353 0.4333 0.082 Uiso 0.5 1 calc R . . A -1
N3 N 0.3785(8) -0.1448(8) 0.0031(6) 0.0702(19) Uani 0.5 1 d D U . A -1
H3A H 0.3554 -0.1525 -0.0715 0.084 Uiso 0.5 1 calc R . . A -1
N4 N 0.6672(12) 0.0375(9) 0.6222(8) 0.096(3) Uani 0.5 1 d D U . A -1
H4 H 0.7051 0.0646 0.6992 0.115 Uiso 0.5 1 calc R . . A -1
O2W O 0.1600(11) 0.024(2) 0.5094(13) 0.191(8) Uani 0.5 1 d . . . B -1
H2WA H 0.1823 0.0605 0.5892 0.286 Uiso 0.5 1 d R . . B -1
H2WB H 0.0687 0.0116 0.4826 0.286 Uiso 0.5 1 d R . . B -1
O1W O 0.7568(12) 0.0712(10) 0.8632(9) 0.114(3) Uani 0.5 1 d . . . C -1
H1WA H 0.7606 -0.0157 0.8337 0.171 Uiso 0.5 1 d R . . C -1
H1WB H 0.7871 0.0890 0.9352 0.171 Uiso 0.5 1 d R . . C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
O1 C1 C2 119.0(3) . .
O2 C1 C2 117.1(3) . .
O2 C1 O1 123.9(3) . .
C3 C2 C1 118.7(2) . .
C7 C2 C1 121.2(2) . .
C7 C2 C3 120.0(2) . .
C2 C3 H3 120.5 . .
C4 C3 C2 119.1(2) . .
C4 C3 H3 120.5 . .
C3 C4 C5 122.0(2) . .
C3 C4 N1 117.3(2) . .
C5 C4 N1 120.6(2) . .
C4 C5 H5 120.8 . .
C4 C5 C6 118.5(2) . .
C6 C5 H5 120.8 . .
C5 C6 C7 120.3(2) . .
C5 C6 C8 119.6(2) . .
C7 C6 C8 120.2(2) . .
C2 C7 C6 120.1(2) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O3 C8 C6 120.4(2) . .
O3 C8 O4 121.5(3) . .
O4 C8 C6 118.1(2) . .
C10 C9 N2 121.5(2) . .
C14 C9 C10 121.5(2) . .
C14 C9 N2 116.8(2) . .
C9 C10 H10 120.6 . .
C9 C10 C11 118.8(2) . .
C11 C10 H10 120.6 . .
C10 C11 C12 120.3(2) . .
C10 C11 C15 119.7(2) . .
C12 C11 C15 120.1(2) . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.0(2) . .
C13 C12 H12 120.0 . .
C12 C13 C16 120.5(2) . .
C14 C13 C12 120.0(2) . .
C14 C13 C16 119.5(2) . .
C9 C14 C13 119.5(2) . .
C9 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C11 C15 Mn1 178.2(2) . 1_444
O5 C15 C11 119.5(3) . .
O5 C15 Mn1 58.72(15) . 1_444
O5 C15 O6 120.8(3) . .
O6 C15 C11 119.7(3) . .
O6 C15 Mn1 62.04(15) . 1_444
O7 C16 C13 117.8(2) . .
O7 C16 O8 125.8(2) . .
O8 C16 C13 116.4(2) . .
O1 Mn1 C15 99.41(9) . 1_666
O1 Mn1 O4 118.56(9) . 1_655
O1 Mn1 O5 103.39(10) . 1_666
O1 Mn1 O6 92.76(10) . 1_666
O4 Mn1 C15 115.24(8) 1_655 1_666
O4 Mn1 O5 131.68(8) 1_655 1_666
O4 Mn1 O6 94.72(8) 1_655 1_666
O5 Mn1 C15 29.27(9) 1_666 1_666
O5 Mn1 O6 58.57(8) 1_666 1_666
O6 Mn1 C15 29.30(9) 1_666 1_666
O8 Mn1 C15 129.86(9) 1_656 1_666
O8 Mn1 O1 99.45(10) 1_656 .
O8 Mn1 O4 95.03(8) 1_656 1_655
O8 Mn1 O5 100.93(8) 1_656 1_666
O8 Mn1 O6 158.34(9) 1_656 1_666
O2 Mn2 O2 180.0 2_766 .
O2 Mn2 O4 97.08(9) 2_766 1_655
O2 Mn2 O4 82.92(9) 2_766 2_666
O2 Mn2 O4 97.08(9) . 2_666
O2 Mn2 O4 82.92(9) . 1_655
O2 Mn2 O7 93.31(9) 2_766 2_665
O2 Mn2 O7 93.31(9) . 1_656
O2 Mn2 O7 86.69(9) 2_766 1_656
O2 Mn2 O7 86.69(9) . 2_665
O4 Mn2 O4 180.0 1_655 2_666
O7 Mn2 O4 88.66(8) 2_665 2_666
O7 Mn2 O4 91.34(8) 1_656 2_666
O7 Mn2 O4 91.34(8) 2_665 1_655
O7 Mn2 O4 88.66(8) 1_656 1_655
O7 Mn2 O7 180.0 2_665 1_656
N2 N1 C4 116.7(2) . .
N2 N1 O9 123.6(3) . .
O9 N1 C4 118.0(3) . .
N1 N2 C9 117.1(2) . .
N1 N2 O10 117.7(4) . .
O10 N2 C9 116.6(4) . .
C1 O1 Mn1 109.8(2) . .
C1 O2 Mn2 150.2(2) . .
C8 O4 Mn1 103.98(16) . 1_455
C8 O4 Mn2 137.02(17) . 1_455
Mn1 O4 Mn2 102.11(7) 1_455 1_455
C15 O5 Mn1 92.01(17) . 1_444
C15 O6 Mn1 88.66(17) . 1_444
C16 O7 Mn2 140.40(18) . 1_454
C16 O8 Mn1 123.91(18) . 1_454
C18 C17 H17 120.0 . .
N3 C17 H17 120.0 . .
N3 C17 C18 120.0(7) . .
C17 C18 H18 121.0 . .
C19 C18 C17 118.0(7) . .
C19 C18 H18 121.0 . .
C18 C19 C22 125.3(7) . .
C20 C19 C18 118.2(7) . .
C20 C19 C22 116.2(7) . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(8) . .
C21 C20 H20 119.7 . .
C20 C21 H21 119.6 . .
N3 C21 C20 120.9(8) . .
N3 C21 H21 119.6 . .
C23 C22 C19 127.4(7) . .
C23 C22 C26 117.0(8) . .
C26 C22 C19 115.5(7) . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.5(8) . .
C24 C23 H23 119.8 . .
C23 C24 H24 119.4 . .
N4 C24 C23 121.2(9) . .
N4 C24 H24 119.4 . .
C26 C25 H25 120.6 . .
N4 C25 H25 120.6 . .
N4 C25 C26 118.7(10) . .
C22 C26 H26 119.6 . .
C25 C26 C22 120.8(10) . .
C25 C26 H26 119.6 . .
C17 N3 H3A 119.2 . .
C21 N3 C17 121.5(7) . .
C21 N3 H3A 119.2 . .
C24 N4 C25 121.7(9) . .
C24 N4 H4 119.2 . .
C25 N4 H4 119.2 . .
H2WA O2W H2WB 109.5 . .
H1WA O1W H1WB 99.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.497(3) .
C1 O1 1.251(4) .
C1 O2 1.249(4) .
C2 C3 1.390(4) .
C2 C7 1.386(4) .
C3 H3 0.9300 .
C3 C4 1.381(4) .
C4 C5 1.388(4) .
C4 N1 1.451(3) .
C5 H5 0.9300 .
C5 C6 1.388(3) .
C6 C7 1.396(4) .
C6 C8 1.497(4) .
C7 H7 0.9300 .
C8 O3 1.240(3) .
C8 O4 1.276(3) .
C9 C10 1.389(4) .
C9 C14 1.383(4) .
C9 N2 1.435(3) .
C10 H10 0.9300 .
C10 C11 1.391(4) .
C11 C12 1.395(4) .
C11 C15 1.498(4) .
C12 H12 0.9300 .
C12 C13 1.392(4) .
C13 C14 1.387(4) .
C13 C16 1.503(4) .
C14 H14 0.9300 .
C15 Mn1 2.565(3) 1_444
C15 O5 1.255(4) .
C15 O6 1.255(4) .
C16 O7 1.245(3) .
C16 O8 1.260(3) .
Mn1 C15 2.564(3) 1_666
Mn1 O1 2.132(2) .
Mn1 O4 2.1667(19) 1_655
Mn1 O5 2.193(2) 1_666
Mn1 O6 2.266(2) 1_666
Mn1 O8 2.076(2) 1_656
Mn2 O2 2.131(2) 2_766
Mn2 O2 2.131(2) .
Mn2 O4 2.2319(18) 1_655
Mn2 O4 2.2319(18) 2_666
Mn2 O7 2.1323(19) 2_665
Mn2 O7 2.1323(19) 1_656
N1 N2 1.235(4) .
N1 O9 1.259(5) .
N2 O10 1.297(7) .
O4 Mn1 2.1667(19) 1_455
O4 Mn2 2.2319(18) 1_455
O5 Mn1 2.193(2) 1_444
O6 Mn1 2.266(2) 1_444
O7 Mn2 2.1323(19) 1_454
O8 Mn1 2.076(2) 1_454
C17 H17 0.9300 .
C17 C18 1.400(8) .
C17 N3 1.322(8) .
C18 H18 0.9300 .
C18 C19 1.373(8) .
C19 C20 1.362(8) .
C19 C22 1.533(10) .
C20 H20 0.9300 .
C20 C21 1.353(8) .
C21 H21 0.9300 .
C21 N3 1.286(8) .
C22 C23 1.361(8) .
C22 C26 1.380(8) .
C23 H23 0.9300 .
C23 C24 1.356(8) .
C24 H24 0.9300 .
C24 N4 1.308(9) .
C25 H25 0.9300 .
C25 C26 1.379(9) .
C25 N4 1.323(9) .
C26 H26 0.9300 .
N3 H3A 0.8600 .
N4 H4 0.8600 .
O2W H2WA 0.8699 .
O2W H2WB 0.8701 .
O1W H1WA 0.8373 .
O1W H1WB 0.8092 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 -179.6(2) .
C1 C2 C7 C6 -179.1(2) .
C2 C1 O1 Mn1 -167.86(19) .
C2 C1 O2 Mn2 -137.3(4) .
C2 C3 C4 C5 -1.3(4) .
C2 C3 C4 N1 -176.2(2) .
C3 C2 C7 C6 -0.6(4) .
C3 C4 C5 C6 -0.4(4) .
C3 C4 N1 N2 -153.5(3) .
C3 C4 N1 O9 12.2(5) .
C4 C5 C6 C7 1.6(4) .
C4 C5 C6 C8 -177.5(2) .
C4 N1 N2 C9 -176.3(3) .
C4 N1 N2 O10 36.8(6) .
C5 C4 N1 N2 31.4(4) .
C5 C4 N1 O9 -162.9(4) .
C5 C6 C7 C2 -1.2(4) .
C5 C6 C8 O3 -165.5(3) .
C5 C6 C8 O4 12.9(4) .
C6 C8 O4 Mn1 -175.79(19) 1_455
C6 C8 O4 Mn2 58.4(4) 1_455
C7 C2 C3 C4 1.8(4) .
C7 C6 C8 O3 15.4(4) .
C7 C6 C8 O4 -166.2(2) .
C8 C6 C7 C2 177.9(2) .
C9 C10 C11 C12 0.3(4) .
C9 C10 C11 C15 180.0(3) .
C10 C9 C14 C13 -2.5(4) .
C10 C9 N2 N1 52.6(4) .
C10 C9 N2 O10 -160.1(5) .
C10 C11 C12 C13 -1.7(4) .
C10 C11 C15 O5 7.9(4) .
C10 C11 C15 O6 -172.3(3) .
C11 C12 C13 C14 0.9(4) .
C11 C12 C13 C16 -177.4(2) .
C11 C15 O5 Mn1 -179.5(2) 1_444
C11 C15 O6 Mn1 179.5(2) 1_444
C12 C11 C15 O5 -172.5(3) .
C12 C11 C15 O6 7.4(4) .
C12 C13 C14 C9 1.2(4) .
C12 C13 C16 O7 -3.7(4) .
C12 C13 C16 O8 175.5(3) .
C13 C16 O7 Mn2 -156.1(2) 1_454
C13 C16 O8 Mn1 178.92(17) 1_454
C14 C9 C10 C11 1.8(4) .
C14 C9 N2 N1 -132.0(3) .
C14 C9 N2 O10 15.3(6) .
C14 C13 C16 O7 178.0(3) .
C14 C13 C16 O8 -2.9(4) .
C15 C11 C12 C13 178.7(3) .
C16 C13 C14 C9 179.5(3) .
N1 C4 C5 C6 174.4(2) .
N2 C9 C10 C11 177.0(3) .
N2 C9 C14 C13 -178.0(3) .
O1 C1 C2 C3 165.8(3) .
O1 C1 C2 C7 -15.6(4) .
O1 C1 O2 Mn2 44.3(6) .
O2 C1 C2 C3 -12.7(4) .
O2 C1 C2 C7 165.9(3) .
O2 C1 O1 Mn1 10.5(4) .
O3 C8 O4 Mn1 2.6(3) 1_455
O3 C8 O4 Mn2 -123.1(3) 1_455
O5 C15 O6 Mn1 -0.6(3) 1_444
O6 C15 O5 Mn1 0.7(3) 1_444
O7 C16 O8 Mn1 -2.0(4) 1_454
O8 C16 O7 Mn2 24.8(5) 1_454
O9 N1 N2 C9 18.9(6) .
O9 N1 N2 O10 -128.0(6) .
C17 C18 C19 C20 -6.2(12) .
C17 C18 C19 C22 167.2(7) .
C18 C17 N3 C21 5.6(13) .
C18 C19 C20 C21 2.5(14) .
C18 C19 C22 C23 -148.5(8) .
C18 C19 C22 C26 29.2(12) .
C19 C20 C21 N3 5.5(15) .
C19 C22 C23 C24 176.4(8) .
C19 C22 C26 C25 -174.8(8) .
C20 C19 C22 C23 25.0(11) .
C20 C19 C22 C26 -157.3(9) .
C20 C21 N3 C17 -9.7(15) .
C22 C19 C20 C21 -171.5(8) .
C22 C23 C24 N4 0.5(14) .
C23 C22 C26 C25 3.2(12) .
C23 C24 N4 C25 -1.4(17) .
C26 C22 C23 C24 -1.4(12) .
C26 C25 N4 C24 3.2(17) .
N3 C17 C18 C19 2.5(12) .
N4 C25 C26 C22 -4.1(14) .
