#------------------------------------------------------------------------------
#$Date: 2016-04-08 11:06:48 +0300 (Fri, 08 Apr 2016) $
#$Revision: 181981 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/48/7224878.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_7224878
loop_
_publ_author_name
'Vlad, Angelica'
'Zaltariov, Mirela-Fernanda'
'Sova, Sergiu'
'Novitchi, Ghénadie'
'Train, Cyrille'
'Cazacu, Maria'
_publ_section_title
;
 Metal-Organic Frameworks Based on Tri- and Penta-nuclear Manganese(II)
 Secondary Building Units Self-assembled by a V-Shaped Silicon-containing
 Dicarboxylate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA03969C
_journal_year                    2016
_chemical_formula_moiety
'0.5(C220 H184 Mn6 N4 O40 Si8), 2(C3 H7 N O), 12(H2 O)'
_chemical_formula_sum            'C116 H130 Mn3 N4 O34 Si4'
_chemical_formula_weight         2401.42
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.328(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5500(11)
_cell_length_b                   17.3564(5)
_cell_length_c                   30.9789(13)
_cell_measurement_reflns_used    8011
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      25.4360
_cell_measurement_theta_min      1.6840
_cell_volume                     12794.7(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -81.00  -35.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0127 -178.0000   90.0000 46

  2 omega   43.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908  178.0000  120.0000 26

  3 omega  -42.00   44.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908  -38.0000  -30.0000 86

  4 omega   -4.00   79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908   77.0000  120.0000 83

  5 omega  -25.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908  -99.0000  -30.0000 32

  6 omega  -10.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908   77.0000  -60.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0231290000
_diffrn_orient_matrix_UB_12      0.0234156000
_diffrn_orient_matrix_UB_13      0.0147928000
_diffrn_orient_matrix_UB_21      0.0187048000
_diffrn_orient_matrix_UB_22      -0.0270158000
_diffrn_orient_matrix_UB_23      -0.0023289000
_diffrn_orient_matrix_UB_31      -0.0018703000
_diffrn_orient_matrix_UB_32      0.0198030000
_diffrn_orient_matrix_UB_33      -0.0206903000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39561
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12496
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+27.1482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                8874
_reflns_number_total             12496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra03969c2.cif
_cod_data_source_block           shi_2197_av
_cod_original_cell_volume        12794.7(8)
_cod_database_code               7224878
_chemical_oxdiff_formula         'C20 H40 N6 O8 Si3 Mn1'
_chemical_oxdiff_usercomment     Mn3
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H11A,H11B} of O11W, {H1WA,H1WB} of O1W
 At 1.5 times of:
  All C(H,H,H) groups, {H19A,H19B} of O19W, {H14A,H14B} of O14W, {H9WA,H9WB}
  of O9W, {H7WA,H7WB} of O7W, {H2WA,H2WB} of O2W, {H3WA,H3WB} of O3W, {H5WA,
  H5WB} of O5W, {H4WA,H4WB} of O4W, {H16A,H16B} of O16W, {H17A,H17B} of O17W,
  {H18A,H18B} of O18W, {H12A,H12B} of O12W, {H10A,H10B} of O10W, {H13A,H13B} of
  O13W, {H6WA,H6WB} of O6W, All O(H) groups
2. Restrained distances
 C60-C61
 2.5 with sigma of 0.01
 O10-C56
 1.2 with sigma of 0.001
 O1W-H1WA = O1W-H1WB
 0.86 with sigma of 0.01
 N2-C58 = N2-C57
 1.46 with sigma of 0.001
 O1W-H1WA \\sim O1W-H1WB
 with sigma of 0.01
3. Restrained planarity
 O10, C56, N2, C57, C58
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(O19W) = Uiso(O7W) = Uiso(O17W) = Uiso(O18W) = Uiso(O6W) = Uiso(O16W)
Uiso(O14W) = Uiso(O11) = Uiso(C59) = Uiso(O11W) = Uiso(N3) = Uiso(C60) =
Uiso(C61) = Uiso(O12W) = Uiso(O13W)
Uiso(O10) = Uiso(C56) = Uiso(N2) = Uiso(C57) = Uiso(O10W) = Uiso(C58) =
Uiso(O9W)
5. Others
 Fixed Sof: H4(0.5) H8(0.5) O11(0.5) N3(0.5) C59(0.5) H59(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) H60C(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) N2(0.5)
 C56(0.5) H56(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) H58A(0.5)
 H58B(0.5) H58C(0.5) O10W(0.25) H10A(0.25) H10B(0.25) O13W(0.15) H13A(0.15)
 H13B(0.15) O11W(0.2) H11A(0.2) H11B(0.2) O6W(0.35) H6WA(0.35) H6WB(0.35)
 O7W(0.25) H7WA(0.25) H7WB(0.25) O9W(0.25) H9WA(0.25) H9WB(0.25) O14W(0.2)
 H14A(0.2) H14B(0.2) O5W(0.75) H5WA(0.75) H5WB(0.75) O19W(0.1) H19A(0.1)
 H19B(0.1) O18W(0.1) H18A(0.1) H18B(0.1) O12W(0.15) H12A(0.15) H12B(0.15)
 O17W(0.15) H17A(0.15) H17B(0.15) O16W(0.1) H16A(0.1) H16B(0.1)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O4(H4), O8(H8), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C56(H56), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), O10W(H10A,H10B), O13W(H13A,H13B), O11W(H11A,H11B),
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O9W(H9WA,H9WB), O14W(H14A,H14B), O5W(H5WA,
 H5WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB), O19W(H19A,H19B),
 O18W(H18A,H18B), O12W(H12A,H12B), O17W(H17A,H17B), O16W(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35),
 C36(H36), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C59(H59)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.7500 0.2500 0.5000 0.01453(19) Uani 1 d . . 2 S T P
Mn2 Mn 0.74272(2) 0.04303(3) 0.48797(2) 0.01790(16) Uani 1 d . . 1 . . .
Si1 Si 0.38318(4) 0.17644(6) 0.31262(4) 0.0197(2) Uani 1 d . . 1 . . .
Si2 Si 0.92753(4) 0.19803(6) 0.32056(4) 0.0219(3) Uani 1 d . . 1 . . .
O1 O 0.66412(11) 0.21944(18) 0.46399(11) 0.0372(8) Uani 1 d . . 1 . . .
O1W O 0.77228(11) 0.14209(14) 0.53783(9) 0.0200(6) Uani 1 d . . 1 D . .
H1WA H 0.8078 0.1344 0.5520 0.024 Uiso 1 d . . 1 DR . .
H1WB H 0.7550 0.1321 0.5549 0.024 Uiso 1 d . . 1 DR . .
O2 O 0.66103(11) 0.09256(16) 0.44894(10) 0.0267(6) Uani 1 d . . 1 . . .
O3 O 0.28995(12) 0.00597(16) 0.46340(10) 0.0279(7) Uani 1 d . . 1 . . .
O4 O 0.27547(14) -0.09136(17) 0.41202(12) 0.0384(8) Uani 1 d . . 1 . . .
H4 H 0.2460 -0.0925 0.3851 0.058 Uiso 0.50 d . . 1 R . .
O5 O 0.76376(13) 0.20848(18) 0.44114(11) 0.0355(7) Uani 1 d . . 1 . . .
O6 O 0.78245(12) 0.08275(17) 0.44533(10) 0.0281(7) Uani 1 d . . 1 . . .
O7 O 1.17631(11) 0.01452(16) 0.46410(10) 0.0288(7) Uani 1 d . . 1 . . .
O8 O 1.12940(13) -0.08206(18) 0.41514(13) 0.0505(10) Uani 1 d . . 1 . . .
H8 H 1.0998 -0.1064 0.4150 0.076 Uiso 0.50 d . . 1 R . .
O9 O 0.71421(12) -0.05803(16) 0.44188(11) 0.0321(7) Uani 1 d . . 1 . . .
N1 N 0.71712(18) -0.1499(2) 0.39178(15) 0.0421(10) Uani 1 d . . 1 . . .
C1 C 0.63944(16) 0.1581(2) 0.44405(14) 0.0246(9) Uani 1 d . . 1 . . .
C2 C 0.57730(16) 0.1654(2) 0.41188(14) 0.0231(9) Uani 1 d . . 1 . . .
C3 C 0.55329(17) 0.2362(2) 0.39255(15) 0.0295(10) Uani 1 d . . 1 . . .
H3 H 0.5758 0.2800 0.3998 0.035 Uiso 1 calc . . 1 R . .
C4 C 0.49624(16) 0.2422(2) 0.36256(16) 0.0288(10) Uani 1 d . . 1 . . .
H4A H 0.4813 0.2896 0.3489 0.035 Uiso 1 calc . . 1 R . .
C5 C 0.46042(16) 0.1778(2) 0.35225(14) 0.0234(9) Uani 1 d . . 1 . . .
C6 C 0.48586(17) 0.1074(2) 0.37273(16) 0.0294(10) Uani 1 d . . 1 . . .
H6 H 0.4634 0.0639 0.3672 0.035 Uiso 1 calc . . 1 R . .
C7 C 0.54324(17) 0.1004(2) 0.40093(16) 0.0286(10) Uani 1 d . . 1 . . .
H7 H 0.5589 0.0524 0.4125 0.034 Uiso 1 calc . . 1 R . .
C8 C 0.35312(15) 0.1137(2) 0.34472(14) 0.0211(8) Uani 1 d . . 1 . . .
C9 C 0.34308(17) 0.1454(2) 0.38160(15) 0.0262(9) Uani 1 d . . 1 . . .
H9 H 0.3490 0.1978 0.3881 0.031 Uiso 1 calc . . 1 R . .
C10 C 0.32454(17) 0.1008(2) 0.40866(15) 0.0255(9) Uani 1 d . . 1 . . .
H10 H 0.3186 0.1233 0.4333 0.031 Uiso 1 calc . . 1 R . .
C11 C 0.31479(16) 0.0228(2) 0.39925(14) 0.0213(8) Uani 1 d . . 1 . . .
C12 C 0.32495(17) -0.0103(2) 0.36331(15) 0.0276(9) Uani 1 d . . 1 . . .
H12 H 0.3192 -0.0628 0.3572 0.033 Uiso 1 calc . . 1 R . .
C13 C 0.34379(17) 0.0347(2) 0.33606(15) 0.0251(9) Uani 1 d . . 1 . . .
H13 H 0.3502 0.0118 0.3118 0.030 Uiso 1 calc . . 1 R . .
C14 C 0.29200(17) -0.0248(2) 0.42706(14) 0.0250(9) Uani 1 d . . 1 . . .
C15 C 0.37069(17) 0.1337(2) 0.25292(14) 0.0243(9) Uani 1 d . . 1 . . .
C16 C 0.31927(18) 0.1012(2) 0.22184(15) 0.0307(10) Uani 1 d . . 1 . . .
H16 H 0.2902 0.0996 0.2308 0.037 Uiso 1 calc . . 1 R . .
C17 C 0.3110(2) 0.0711(3) 0.17767(16) 0.0408(12) Uani 1 d . . 1 . . .
H17 H 0.2762 0.0506 0.1569 0.049 Uiso 1 calc . . 1 R . .
C18 C 0.3551(3) 0.0716(3) 0.16435(17) 0.0479(14) Uani 1 d . . 1 . . .
H18 H 0.3499 0.0509 0.1350 0.057 Uiso 1 calc . . 1 R . .
C19 C 0.4056(2) 0.1026(3) 0.19466(18) 0.0421(12) Uani 1 d . . 1 . . .
H19 H 0.4348 0.1035 0.1858 0.051 Uiso 1 calc . . 1 R . .
C20 C 0.41361(18) 0.1331(3) 0.23870(15) 0.0297(10) Uani 1 d . . 1 . . .
H20 H 0.4485 0.1535 0.2592 0.036 Uiso 1 calc . . 1 R . .
C21 C 0.35034(17) 0.2743(2) 0.30415(15) 0.0270(9) Uani 1 d . . 1 . . .
C22 C 0.3005(2) 0.2904(3) 0.26223(18) 0.0427(12) Uani 1 d . . 1 . . .
H22 H 0.2855 0.2532 0.2382 0.051 Uiso 1 calc . . 1 R . .
C23 C 0.2736(3) 0.3608(4) 0.2563(3) 0.0652(18) Uani 1 d . . 1 . . .
H23 H 0.2405 0.3703 0.2287 0.078 Uiso 1 calc . . 1 R . .
C24 C 0.2956(3) 0.4164(3) 0.2913(3) 0.075(2) Uani 1 d . . 1 . . .
H24 H 0.2780 0.4642 0.2868 0.090 Uiso 1 calc . . 1 R . .
C25 C 0.3434(3) 0.4018(3) 0.3328(3) 0.0638(18) Uani 1 d . . 1 . . .
H25 H 0.3578 0.4394 0.3566 0.077 Uiso 1 calc . . 1 R . .
C26 C 0.3703(2) 0.3314(3) 0.3394(2) 0.0432(12) Uani 1 d . . 1 . . .
H26 H 0.4024 0.3220 0.3680 0.052 Uiso 1 calc . . 1 R . .
C27 C 0.78587(16) 0.1511(2) 0.43264(14) 0.0229(9) Uani 1 d . . 1 . . .
C28 C 0.81848(16) 0.1638(2) 0.40360(14) 0.0227(9) Uani 1 d . . 1 . . .
C29 C 0.82183(19) 0.2360(2) 0.38643(16) 0.0329(10) Uani 1 d . . 1 . . .
H29 H 0.8020 0.2768 0.3910 0.039 Uiso 1 calc . . 1 R . .
C30 C 0.85442(19) 0.2481(3) 0.36256(17) 0.0337(11) Uani 1 d . . 1 . . .
H30 H 0.8568 0.2974 0.3519 0.040 Uiso 1 calc . . 1 R . .
C31 C 0.88388(16) 0.1882(2) 0.35413(14) 0.0241(9) Uani 1 d . . 1 . . .
C32 C 0.8791(2) 0.1153(3) 0.37135(18) 0.0364(11) Uani 1 d . . 1 . . .
H32 H 0.8984 0.0739 0.3667 0.044 Uiso 1 calc . . 1 R . .
C33 C 0.8468(2) 0.1036(2) 0.39486(18) 0.0355(11) Uani 1 d . . 1 . . .
H33 H 0.8438 0.0543 0.4052 0.043 Uiso 1 calc . . 1 R . .
C34 C 0.99156(16) 0.1366(2) 0.35327(14) 0.0228(9) Uani 1 d . . 1 . . .
C35 C 1.03353(17) 0.1559(2) 0.39876(15) 0.0286(9) Uani 1 d . . 1 . . .
H35 H 1.0307 0.2020 0.4128 0.034 Uiso 1 calc . . 1 R . .
C36 C 1.07925(17) 0.1083(2) 0.42362(15) 0.0285(9) Uani 1 d . . 1 . . .
H36 H 1.1070 0.1232 0.4536 0.034 Uiso 1 calc . . 1 R . .
C37 C 1.08356(16) 0.0379(2) 0.40364(14) 0.0239(9) Uani 1 d . . 1 . . .
C38 C 1.04133(17) 0.0169(2) 0.35937(16) 0.0299(10) Uani 1 d . . 1 . . .
H38 H 1.0429 -0.0307 0.3463 0.036 Uiso 1 calc . . 1 R . .
C39 C 0.99687(17) 0.0657(2) 0.33441(15) 0.0292(10) Uani 1 d . . 1 . . .
H39 H 0.9697 0.0510 0.3042 0.035 Uiso 1 calc . . 1 R . .
C40 C 1.13298(16) -0.0138(2) 0.42983(15) 0.0269(9) Uani 1 d . . 1 . . .
C41 C 0.94529(17) 0.3004(2) 0.31367(15) 0.0273(9) Uani 1 d . . 1 . . .
C42 C 0.9047(2) 0.3471(3) 0.27962(18) 0.0398(12) Uani 1 d . . 1 . . .
H42 H 0.8685 0.3277 0.2627 0.048 Uiso 1 calc . . 1 R . .
C43 C 0.9157(2) 0.4213(3) 0.26970(18) 0.0434(12) Uani 1 d . . 1 . . .
H43 H 0.8873 0.4509 0.2466 0.052 Uiso 1 calc . . 1 R . .
C44 C 0.9689(2) 0.4508(3) 0.2943(2) 0.0569(16) Uani 1 d . . 1 . . .
H44 H 0.9772 0.4999 0.2872 0.068 Uiso 1 calc . . 1 R . .
C45 C 1.0100(3) 0.4069(3) 0.3295(3) 0.084(2) Uani 1 d . . 1 . . .
H45 H 1.0456 0.4276 0.3474 0.100 Uiso 1 calc . . 1 R . .
C46 C 0.9988(2) 0.3329(3) 0.3384(2) 0.0621(18) Uani 1 d . . 1 . . .
H46 H 1.0274 0.3037 0.3614 0.074 Uiso 1 calc . . 1 R . .
C47 C 0.88689(16) 0.1599(2) 0.25823(15) 0.0252(9) Uani 1 d . . 1 . . .
C48 C 0.83573(18) 0.1228(3) 0.24337(16) 0.0394(12) Uani 1 d . . 1 . . .
H48 H 0.8207 0.1159 0.2651 0.047 Uiso 1 calc . . 1 R . .
C49 C 0.8066(2) 0.0956(3) 0.19669(18) 0.0505(14) Uani 1 d . . 1 . . .
H49 H 0.7720 0.0716 0.1872 0.061 Uiso 1 calc . . 1 R . .
C50 C 0.8285(2) 0.1040(3) 0.16422(17) 0.0451(13) Uani 1 d . . 1 . . .
H50 H 0.8091 0.0849 0.1331 0.054 Uiso 1 calc . . 1 R . .
C51 C 0.8791(2) 0.1404(3) 0.17786(17) 0.0370(11) Uani 1 d . . 1 . . .
H51 H 0.8941 0.1467 0.1561 0.044 Uiso 1 calc . . 1 R . .
C52 C 0.90743(19) 0.1676(3) 0.22430(17) 0.0346(10) Uani 1 d . . 1 . . .
H52 H 0.9418 0.1922 0.2333 0.041 Uiso 1 calc . . 1 R . .
C53 C 0.7402(2) -0.0985(3) 0.42549(17) 0.0360(11) Uani 1 d . . 1 . . .
H53 H 0.7789 -0.0916 0.4381 0.043 Uiso 1 calc . . 1 R . .
C54 C 0.7497(3) -0.1994(4) 0.3755(3) 0.0730(19) Uani 1 d . . 1 . . .
H54A H 0.7886 -0.1852 0.3921 0.109 Uiso 1 d . . 1 R . .
H54B H 0.7368 -0.1929 0.3415 0.109 Uiso 1 d . . 1 R . .
H54C H 0.7455 -0.2524 0.3823 0.109 Uiso 1 d . . 1 R . .
C55 C 0.6566(3) -0.1644(4) 0.3705(2) 0.074(2) Uani 1 d . . 1 . . .
H55A H 0.6498 -0.2076 0.3866 0.111 Uiso 1 d . . 1 R . .
H55B H 0.6426 -0.1757 0.3368 0.111 Uiso 1 d . . 1 R . .
H55C H 0.6379 -0.1197 0.3746 0.111 Uiso 1 d . . 1 R . .
O11 O 0.5053(5) 0.2945(7) 0.4984(4) 0.0815(16) Uiso 0.50 d A 1 1 . . .
N3 N 0.5328(7) 0.1674(8) 0.5141(6) 0.0815(16) Uiso 0.50 d A 1 1 . . .
C59 C 0.5408(7) 0.2512(10) 0.5055(5) 0.0815(16) Uiso 0.50 d A 1 1 . . .
H59 H 0.5744 0.2678 0.5061 0.098 Uiso 0.50 calc A 1 1 R . .
C60 C 0.4784(5) 0.1453(9) 0.4999(6) 0.0815(16) Uiso 0.50 d A 1 1 D . .
H60A H 0.4657 0.1101 0.4732 0.122 Uiso 0.50 d A 1 1 R . .
H60B H 0.4512 0.1856 0.4932 0.122 Uiso 0.50 d A 1 1 R . .
H60C H 0.4831 0.1183 0.5284 0.122 Uiso 0.50 d A 1 1 R . .
C61 C 0.5812(5) 0.1258(9) 0.5282(5) 0.0815(16) Uiso 0.50 d A 1 1 D . .
H61A H 0.5891 0.1053 0.5593 0.122 Uiso 0.50 d A 1 1 R . .
H61B H 0.6136 0.1529 0.5299 0.122 Uiso 0.50 d A 1 1 R . .
H61C H 0.5721 0.0844 0.5054 0.122 Uiso 0.50 d A 1 1 R . .
O10 O 0.5000 0.3397(4) 0.2500 0.0730(12) Uiso 1 d . 1 2 DS T P
N2 N 0.5812(4) 0.3494(6) 0.2828(3) 0.0730(12) Uiso 0.50 d B 1 1 D . .
C56 C 0.5440(3) 0.3111(7) 0.2768(4) 0.0730(12) Uiso 0.50 d B 1 1 D . .
H56 H 0.5440 0.2605 0.2865 0.088 Uiso 0.50 d B 1 1 R . .
C57 C 0.5946(6) 0.4196(6) 0.2641(5) 0.0730(12) Uiso 0.50 d B 1 1 D . .
H57A H 0.6003 0.4677 0.2808 0.110 Uiso 0.50 d B 1 1 R . .
H57B H 0.5584 0.4197 0.2366 0.110 Uiso 0.50 d B 1 1 R . .
H57C H 0.6234 0.4128 0.2536 0.110 Uiso 0.50 d B 1 1 R . .
C58 C 0.6279(5) 0.3438(8) 0.3309(4) 0.0730(12) Uiso 0.50 d B 1 1 D . .
H58A H 0.6457 0.3925 0.3430 0.110 Uiso 0.50 d B 1 1 R . .
H58B H 0.6557 0.3068 0.3329 0.110 Uiso 0.50 d B 1 1 R . .
H58C H 0.6094 0.3264 0.3496 0.110 Uiso 0.50 d B 1 1 R . .
O10W O 0.6300(8) 0.4129(10) 0.2959(7) 0.0730(12) Uiso 0.25 d C 3 1 . . .
H10A H 0.6520 0.4488 0.3089 0.110 Uiso 0.25 d C 3 1 R . .
H10B H 0.6358 0.3869 0.2753 0.110 Uiso 0.25 d C 3 1 R . .
O13W O 0.5123(14) -0.152(2) 0.4743(13) 0.0815(16) Uiso 0.15 d D 3 1 . . .
H13A H 0.5295 -0.1148 0.4931 0.122 Uiso 0.15 d D 3 1 R . .
H13B H 0.5003 -0.1371 0.4453 0.122 Uiso 0.15 d D 3 1 R . .
O11W O 0.5357(14) 0.1932(17) 0.5112(12) 0.0815(16) Uiso 0.20 d E 2 1 . . .
H11A H 0.5144 0.1575 0.5096 0.098 Uiso 0.20 d E 2 1 R . .
H11B H 0.5119 0.2303 0.4927 0.098 Uiso 0.20 d E 2 1 R . .
O6W O 0.8831(6) -0.0297(8) 0.4695(5) 0.087(3) Uiso 0.35 d F 1 1 . . .
H6WA H 0.8624 -0.0021 0.4779 0.131 Uiso 0.35 d F 1 1 R . .
H6WB H 0.9147 -0.0045 0.4793 0.131 Uiso 0.35 d F 1 1 R . .
O7W O 0.9849(9) 0.0407(13) 0.5012(8) 0.087(3) Uiso 0.25 d G 2 1 . . .
H7WA H 1.0075 0.0631 0.5270 0.131 Uiso 0.25 d G 2 1 R . .
H7WB H 0.9755 0.0849 0.4879 0.131 Uiso 0.25 d G 2 1 R . .
O9W O 0.6526(7) 0.2933(11) 0.3385(6) 0.0730(12) Uiso 0.25 d H 2 1 . . .
H9WA H 0.6771 0.2832 0.3286 0.110 Uiso 0.25 d H 2 1 R . .
H9WB H 0.6545 0.2600 0.3592 0.110 Uiso 0.25 d H 2 1 R . .
O14W O 0.4856(11) 0.3078(16) 0.4794(10) 0.0815(16) Uiso 0.20 d I 3 1 . . .
H14A H 0.4902 0.2921 0.4554 0.122 Uiso 0.20 d I 3 1 R . .
H14B H 0.5039 0.2791 0.5036 0.122 Uiso 0.20 d I 3 1 R . .
O5W O 0.8860(3) -0.1848(4) 0.4602(2) 0.0819(18) Uani 0.75 d . . 1 . . .
H5WA H 0.8854 -0.1348 0.4601 0.123 Uiso 0.75 d . . 1 R . .
H5WB H 0.9190 -0.1991 0.4693 0.123 Uiso 0.75 d . . 1 R . .
O4W O 0.61637(18) -0.0844(3) 0.46220(16) 0.0755(13) Uani 1 d . . 1 . . .
H4WA H 0.6325 -0.1288 0.4723 0.113 Uiso 1 d . . 1 R . .
H4WB H 0.6323 -0.0789 0.4439 0.113 Uiso 1 d . . 1 R . .
O3W O 0.67136(18) -0.2250(2) 0.49950(15) 0.0699(12) Uani 1 d . . 1 . . .
H3WA H 0.6834 -0.2612 0.4883 0.105 Uiso 1 d . . 1 R . .
H3WB H 0.6552 -0.2604 0.5085 0.105 Uiso 1 d . . 1 R . .
O2W O 0.78700(16) -0.1720(2) 0.54505(12) 0.0517(9) Uani 1 d . . 1 . . .
H2WA H 0.7970 -0.1334 0.5380 0.077 Uiso 1 d . . 1 R . .
H2WB H 0.7529 -0.1812 0.5320 0.077 Uiso 1 d . . 1 R . .
O19W O 0.963(2) 0.109(3) 0.5355(18) 0.087(3) Uiso 0.10 d J 6 1 . . .
H19A H 0.9767 0.0656 0.5340 0.131 Uiso 0.10 d J 6 1 R . .
H19B H 0.9790 0.1441 0.5264 0.131 Uiso 0.10 d J 6 1 R . .
O18W O 0.978(2) -0.007(4) 0.510(2) 0.087(3) Uiso 0.10 d . 3 1 . . .
H18A H 1.0081 0.0149 0.5172 0.131 Uiso 0.10 d . 3 1 R . .
H18B H 0.9566 0.0316 0.5015 0.131 Uiso 0.10 d . 3 1 R . .
O12W O 0.5084(13) -0.0652(19) 0.4784(12) 0.0815(16) Uiso 0.15 d K 4 1 . . .
H12A H 0.4904 -0.0475 0.4500 0.122 Uiso 0.15 d K 4 1 R . .
H12B H 0.5421 -0.0745 0.4839 0.122 Uiso 0.15 d K 4 1 R . .
O17W O 0.9917(14) -0.044(2) 0.4446(13) 0.087(3) Uiso 0.15 d L 5 1 . . .
H17A H 0.9803 -0.0246 0.4167 0.131 Uiso 0.15 d L 5 1 R . .
H17B H 0.9832 -0.0917 0.4420 0.131 Uiso 0.15 d L 5 1 R . .
O16W O 0.997(2) 0.004(3) 0.464(2) 0.087(3) Uiso 0.10 d M 4 1 . . .
H16A H 0.9933 -0.0103 0.4361 0.131 Uiso 0.10 d M 4 1 R . .
H16B H 0.9786 0.0448 0.4610 0.131 Uiso 0.10 d M 4 1 R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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 Mn1 O1 179.998(1) 7_656 .
O1 Mn1 O1W 92.34(11) . .
O1 Mn1 O1W 92.33(11) 7_656 7_656
O1 Mn1 O1W 87.67(11) 7_656 .
O1 Mn1 O1W 87.67(11) . 7_656
O1 Mn1 O5 91.01(12) 7_656 7_656
O1 Mn1 O5 88.99(12) 7_656 .
O1 Mn1 O5 91.01(12) . .
O1 Mn1 O5 88.99(12) . 7_656
O1W Mn1 O1W 179.998(1) 7_656 .
O5 Mn1 O1W 93.53(11) 7_656 7_656
O5 Mn1 O1W 86.47(11) 7_656 .
O5 Mn1 O1W 86.47(11) . 7_656
O5 Mn1 O1W 93.53(11) . .
O5 Mn1 O5 179.998(1) 7_656 .
O1W Mn2 O3 87.03(10) . 5_656
O1W Mn2 O7 86.82(10) . 5_756
O2 Mn2 O1W 92.25(10) . .
O2 Mn2 O3 86.21(11) . 5_656
O2 Mn2 O7 172.07(11) . 5_756
O2 Mn2 O9 89.00(11) . .
O3 Mn2 O7 85.87(11) 5_656 5_756
O6 Mn2 O1W 93.53(11) . .
O6 Mn2 O2 100.11(11) . .
O6 Mn2 O3 173.62(11) . 5_656
O6 Mn2 O7 87.81(11) . 5_756
O6 Mn2 O9 88.73(11) . .
O9 Mn2 O1W 177.19(11) . .
O9 Mn2 O3 90.55(11) . 5_656
O9 Mn2 O7 91.60(11) . 5_756
C5 Si1 C8 105.10(17) . .
C5 Si1 C15 108.37(18) . .
C5 Si1 C21 112.84(19) . .
C8 Si1 C15 111.18(18) . .
C21 Si1 C8 108.65(18) . .
C21 Si1 C15 110.60(18) . .
C31 Si2 C34 106.43(18) . .
C41 Si2 C31 113.43(18) . .
C41 Si2 C34 112.75(18) . .
C47 Si2 C31 108.99(18) . .
C47 Si2 C34 109.06(18) . .
C47 Si2 C41 106.09(19) . .
C1 O1 Mn1 132.5(3) . .
Mn1 O1W Mn2 111.74(11) . .
Mn1 O1W H1WA 112.9 . .
Mn1 O1W H1WB 114.7 . .
Mn2 O1W H1WA 101.9 . .
Mn2 O1W H1WB 98.8 . .
H1WA O1W H1WB 115.0 . .
C1 O2 Mn2 136.7(3) . .
C14 O3 Mn2 128.7(3) . 5_656
C14 O4 H4 113.7 . .
C27 O5 Mn1 136.6(3) . .
C27 O6 Mn2 128.1(3) . .
C40 O7 Mn2 129.1(3) . 5_756
C40 O8 H8 112.0 . .
C53 O9 Mn2 129.1(3) . .
C53 N1 C54 122.7(5) . .
C53 N1 C55 120.8(4) . .
C54 N1 C55 116.4(5) . .
O1 C1 C2 115.5(4) . .
O2 C1 O1 126.7(4) . .
O2 C1 C2 117.7(4) . .
C3 C2 C1 121.2(4) . .
C7 C2 C1 119.6(4) . .
C7 C2 C3 119.2(4) . .
C2 C3 H3 119.7 . .
C4 C3 C2 120.7(4) . .
C4 C3 H3 119.7 . .
C3 C4 H4A 119.3 . .
C3 C4 C5 121.4(4) . .
C5 C4 H4A 119.3 . .
C4 C5 Si1 126.4(3) . .
C6 C5 Si1 117.0(3) . .
C6 C5 C4 116.5(3) . .
C5 C6 H6 118.8 . .
C7 C6 C5 122.4(4) . .
C7 C6 H6 118.8 . .
C2 C7 H7 120.1 . .
C6 C7 C2 119.8(4) . .
C6 C7 H7 120.1 . .
C9 C8 Si1 119.1(3) . .
C9 C8 C13 117.5(4) . .
C13 C8 Si1 123.3(3) . .
C8 C9 H9 119.2 . .
C10 C9 C8 121.7(4) . .
C10 C9 H9 119.2 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.2(4) . .
C11 C10 H10 119.9 . .
C10 C11 C14 120.2(4) . .
C12 C11 C10 119.4(4) . .
C12 C11 C14 120.4(4) . .
C11 C12 H12 119.8 . .
C11 C12 C13 120.4(4) . .
C13 C12 H12 119.8 . .
C8 C13 H13 119.6 . .
C12 C13 C8 120.9(4) . .
C12 C13 H13 119.6 . .
O3 C14 C11 117.6(4) . .
O4 C14 O3 125.0(4) . .
O4 C14 C11 117.3(4) . .
C16 C15 Si1 122.0(3) . .
C20 C15 Si1 120.1(3) . .
C20 C15 C16 117.8(4) . .
C15 C16 H16 119.6 . .
C17 C16 C15 120.8(4) . .
C17 C16 H16 119.6 . .
C16 C17 H17 120.0 . .
C16 C17 C18 119.9(4) . .
C18 C17 H17 120.0 . .
C17 C18 H18 120.2 . .
C19 C18 C17 119.6(4) . .
C19 C18 H18 120.2 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.3(5) . .
C20 C19 H19 119.9 . .
C15 C20 H20 119.2 . .
C19 C20 C15 121.5(4) . .
C19 C20 H20 119.2 . .
C22 C21 Si1 119.8(4) . .
C26 C21 Si1 122.9(3) . .
C26 C21 C22 117.2(4) . .
C21 C22 H22 119.5 . .
C23 C22 C21 120.9(5) . .
C23 C22 H22 119.5 . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.1(6) . .
C24 C23 H23 119.9 . .
C23 C24 H24 120.0 . .
C25 C24 C23 120.1(5) . .
C25 C24 H24 120.0 . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.4(6) . .
C26 C25 H25 119.8 . .
C21 C26 H26 119.4 . .
C25 C26 C21 121.2(5) . .
C25 C26 H26 119.4 . .
O5 C27 O6 125.4(4) . .
O5 C27 C28 117.2(4) . .
O6 C27 C28 117.4(3) . .
C29 C28 C27 120.9(4) . .
C29 C28 C33 118.5(4) . .
C33 C28 C27 120.6(4) . .
C28 C29 H29 119.7 . .
C28 C29 C30 120.5(4) . .
C30 C29 H29 119.7 . .
C29 C30 H30 119.2 . .
C29 C30 C31 121.6(4) . .
C31 C30 H30 119.2 . .
C30 C31 Si2 124.9(3) . .
C30 C31 C32 116.8(4) . .
C32 C31 Si2 118.4(3) . .
C31 C32 H32 119.3 . .
C33 C32 C31 121.4(4) . .
C33 C32 H32 119.3 . .
C28 C33 H33 119.4 . .
C32 C33 C28 121.2(4) . .
C32 C33 H33 119.4 . .
C35 C34 Si2 122.3(3) . .
C39 C34 Si2 120.7(3) . .
C39 C34 C35 116.8(4) . .
C34 C35 H35 119.1 . .
C36 C35 C34 121.9(4) . .
C36 C35 H35 119.1 . .
C35 C36 H36 120.0 . .
C35 C36 C37 119.9(4) . .
C37 C36 H36 120.0 . .
C36 C37 C40 120.6(4) . .
C38 C37 C36 118.8(4) . .
C38 C37 C40 120.7(4) . .
C37 C38 H38 119.6 . .
C39 C38 C37 120.7(4) . .
C39 C38 H38 119.6 . .
C34 C39 H39 119.1 . .
C38 C39 C34 121.8(4) . .
C38 C39 H39 119.1 . .
O7 C40 C37 118.2(4) . .
O8 C40 O7 124.3(4) . .
O8 C40 C37 117.5(4) . .
C42 C41 Si2 119.4(3) . .
C42 C41 C46 116.0(4) . .
C46 C41 Si2 124.4(3) . .
C41 C42 H42 118.5 . .
C41 C42 C43 122.9(5) . .
C43 C42 H42 118.5 . .
C42 C43 H43 120.3 . .
C44 C43 C42 119.3(5) . .
C44 C43 H43 120.3 . .
C43 C44 H44 120.3 . .
C43 C44 C45 119.4(5) . .
C45 C44 H44 120.3 . .
C44 C45 H45 119.7 . .
C46 C45 C44 120.5(6) . .
C46 C45 H45 119.7 . .
C41 C46 H46 119.2 . .
C45 C46 C41 121.7(5) . .
C45 C46 H46 119.2 . .
C48 C47 Si2 122.7(3) . .
C48 C47 C52 116.7(4) . .
C52 C47 Si2 120.5(3) . .
C47 C48 H48 119.5 . .
C49 C48 C47 121.0(4) . .
C49 C48 H48 119.5 . .
C48 C49 H49 119.8 . .
C50 C49 C48 120.5(5) . .
C50 C49 H49 119.8 . .
C49 C50 H50 120.1 . .
C51 C50 C49 119.8(4) . .
C51 C50 H50 120.1 . .
C50 C51 H51 120.4 . .
C50 C51 C52 119.1(4) . .
C52 C51 H51 120.4 . .
C47 C52 H52 118.6 . .
C51 C52 C47 122.8(4) . .
C51 C52 H52 118.6 . .
O9 C53 N1 124.5(5) . .
O9 C53 H53 117.7 . .
N1 C53 H53 117.7 . .
N1 C54 H54A 109.0 . .
N1 C54 H54B 109.4 . .
N1 C54 H54C 110.0 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N1 C55 H55A 109.0 . .
N1 C55 H55B 110.1 . .
N1 C55 H55C 109.4 . .
H55A C55 H55B 109.4 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.4 . .
C59 O11 H11B 39.6 . .
C59 O11 H14A 91.9 . .
C59 O11 H14B 68.0 . .
H11B O11 H14A 78.2 . .
H11B O11 H14B 48.1 . .
H14A O11 H14B 117.5 . .
C59 N3 H11A 120.3 . .
C59 N3 H11B 31.1 . .
C60 N3 C59 115.2(14) . .
C60 N3 C61 131.7(13) . .
C60 N3 H11A 5.1 . .
C60 N3 H11B 85.3 . .
C61 N3 C59 112.3(13) . .
C61 N3 H11A 126.7 . .
C61 N3 H11B 138.9 . .
H11A N3 H11B 90.4 . .
O11 C59 N3 119.8(16) . .
O11 C59 H59 120.1 . .
O11 C59 H11B 70.6 . .
O11 C59 H14B 16.2 . .
N3 C59 H59 120.1 . .
N3 C59 H11B 57.1 . .
N3 C59 H14B 104.4 . .
H59 C59 H11B 150.6 . .
H59 C59 H14B 135.1 . .
H11B C59 H14B 60.9 . .
N3 C60 H60A 112.0 . .
N3 C60 H60B 116.9 . .
N3 C60 H60C 98.9 . .
N3 C60 H11A 2.8 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60A C60 H11A 111.0 . .
H60B C60 H60C 109.5 . .
H60B C60 H11A 119.5 . .
H60C C60 H11A 97.0 . .
N3 C61 H61A 105.9 . .
N3 C61 H61B 116.8 . .
N3 C61 H61C 105.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C56 O10 C56 131.1(15) 2_655 .
C56 N2 C57 140.4(11) . .
C56 N2 C58 114.3(10) . .
C58 N2 C57 102.4(10) . .
O10 C56 H56 118.5 . .
N2 C56 O10 112.5(11) . .
N2 C56 H56 128.5 . .
N2 C57 H57A 121.3 . .
N2 C57 H57B 91.7 . .
N2 C57 H57C 113.7 . .
N2 C57 H10B 80.3 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.4 . .
H57A C57 H10B 111.7 . .
H57B C57 H57C 109.5 . .
H57B C57 H10B 135.9 . .
H57C C57 H10B 40.9 . .
N2 C58 H58A 112.9 . .
N2 C58 H58B 113.1 . .
N2 C58 H58C 102.1 . .
H58A C58 H58B 109.4 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
H57A O10W H57C 80.2 . .
H57A O10W H58A 117.3 . .
H57A O10W H10A 78.0 . .
H57A O10W H10B 116.1 . .
H57C O10W H58A 162.5 . .
H57C O10W H10A 104.7 . .
H57C O10W H10B 36.4 . .
H58A O10W H10A 82.0 . .
H58A O10W H10B 126.1 . .
H10A O10W H10B 116.3 . .
H13A O13W H13B 109.5 . .
H11A O11W H11B 103.3 . .
H6WA O6W H6WB 105.1 . .
H7WA O7W H7WB 88.6 . .
H7WA O7W H19A 50.4 . .
H7WA O7W H18A 67.7 . .
H7WA O7W H18B 111.6 . .
H7WA O7W H16B 132.3 . .
H7WB O7W H19A 87.8 . .
H7WB O7W H18A 147.2 . .
H7WB O7W H18B 96.4 . .
H7WB O7W H16B 64.2 . .
H19A O7W H18A 93.4 . .
H19A O7W H18B 61.6 . .
H19A O7W H16B 150.4 . .
H18A O7W H18B 112.9 . .
H18A O7W H16B 115.2 . .
H18B O7W H16B 109.9 . .
H58B O9W H58C 104.8 . .
H58B O9W H9WA 62.6 . .
H58B O9W H9WB 162.7 . .
H58C O9W H9WA 167.4 . .
H58C O9W H9WB 82.9 . .
H9WA O9W H9WB 109.5 . .
H14A O14W H14B 109.5 . .
H5WA O5W H5WB 108.4 . .
H4WA O4W H4WB 91.6 . .
H3WA O3W H3WB 86.2 . .
H2WA O2W H2WB 117.3 . .
H19A O19W H19B 109.4 . .
H7WA O18W H19A 37.7 . .
H7WA O18W H18A 35.8 . .
H7WA O18W H18B 67.5 . .
H19A O18W H18A 72.6 . .
H19A O18W H18B 46.5 . .
O18W O18W H7WA 68.0 5_756 .
O18W O18W H19A 104.7 5_756 .
O18W O18W H18A 39.6 5_756 .
O18W O18W H18B 105.7 5_756 .
H18A O18W H18B 98.9 . .
H13A O12W H12A 135.4 . .
H13A O12W H12B 55.0 . .
H12A O12W H12B 109.5 . .
H17A O17W H17B 109.4 . .
H17A O17W H16A 44.6 . .
H17B O17W H16A 154.0 . .
H17A O16W H16A 11.4 . .
H17A O16W H16B 106.6 . .
H16A O16W H16B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.114(3) 7_656
Mn1 O1 2.114(3) .
Mn1 O1W 2.149(2) .
Mn1 O1W 2.149(2) 7_656
Mn1 O5 2.137(3) 7_656
Mn1 O5 2.137(3) .
Mn2 O1W 2.210(3) .
Mn2 O2 2.140(3) .
Mn2 O3 2.215(3) 5_656
Mn2 O6 2.137(3) .
Mn2 O7 2.234(3) 5_756
Mn2 O9 2.175(3) .
Si1 C5 1.865(4) .
Si1 C8 1.875(4) .
Si1 C15 1.881(4) .
Si1 C21 1.874(4) .
Si2 C31 1.877(4) .
Si2 C34 1.878(4) .
Si2 C41 1.875(4) .
Si2 C47 1.866(4) .
O1 C1 1.260(5) .
O1W H1WA 0.8568 .
O1W H1WB 0.8574 .
O2 C1 1.252(5) .
O3 Mn2 2.215(3) 5_656
O3 C14 1.269(5) .
O4 H4 0.8539 .
O4 C14 1.250(5) .
O5 C27 1.243(5) .
O6 C27 1.265(5) .
O7 Mn2 2.234(3) 5_756
O7 C40 1.268(5) .
O8 H8 0.8888 .
O8 C40 1.258(5) .
O9 C53 1.240(5) .
N1 C53 1.302(6) .
N1 C54 1.460(7) .
N1 C55 1.462(7) .
C1 C2 1.508(5) .
C2 C3 1.392(6) .
C2 C7 1.391(6) .
C3 H3 0.9300 .
C3 C4 1.386(6) .
C4 H4A 0.9300 .
C4 C5 1.409(6) .
C5 C6 1.404(6) .
C6 H6 0.9300 .
C6 C7 1.385(6) .
C7 H7 0.9300 .
C8 C9 1.396(6) .
C8 C13 1.399(6) .
C9 H9 0.9300 .
C9 C10 1.382(6) .
C10 H10 0.9300 .
C10 C11 1.385(5) .
C11 C12 1.381(6) .
C11 C14 1.501(5) .
C12 H12 0.9300 .
C12 C13 1.395(6) .
C13 H13 0.9300 .
C15 C16 1.394(6) .
C15 C20 1.392(6) .
C16 H16 0.9300 .
C16 C17 1.388(6) .
C17 H17 0.9300 .
C17 C18 1.404(7) .
C18 H18 0.9300 .
C18 C19 1.361(8) .
C19 H19 0.9300 .
C19 C20 1.388(6) .
C20 H20 0.9300 .
C21 C22 1.411(6) .
C21 C26 1.394(7) .
C22 H22 0.9300 .
C22 C23 1.386(7) .
C23 H23 0.9300 .
C23 C24 1.373(10) .
C24 H24 0.9300 .
C24 C25 1.372(10) .
C25 H25 0.9300 .
C25 C26 1.384(7) .
C26 H26 0.9300 .
C27 C28 1.516(5) .
C28 C29 1.379(6) .
C28 C33 1.383(6) .
C29 H29 0.9300 .
C29 C30 1.381(6) .
C30 H30 0.9300 .
C30 C31 1.394(6) .
C31 C32 1.400(6) .
C32 H32 0.9300 .
C32 C33 1.364(6) .
C33 H33 0.9300 .
C34 C35 1.395(6) .
C34 C39 1.395(6) .
C35 H35 0.9300 .
C35 C36 1.385(6) .
C36 H36 0.9300 .
C36 C37 1.397(6) .
C37 C38 1.381(6) .
C37 C40 1.497(5) .
C38 H38 0.9300 .
C38 C39 1.378(6) .
C39 H39 0.9300 .
C41 C42 1.385(6) .
C41 C46 1.398(7) .
C42 H42 0.9300 .
C42 C43 1.385(7) .
C43 H43 0.9300 .
C43 C44 1.372(7) .
C44 H44 0.9300 .
C44 C45 1.380(8) .
C45 H45 0.9300 .
C45 C46 1.375(8) .
C46 H46 0.9300 .
C47 C48 1.385(6) .
C47 C52 1.388(6) .
C48 H48 0.9300 .
C48 C49 1.385(7) .
C49 H49 0.9300 .
C49 C50 1.374(7) .
C50 H50 0.9300 .
C50 C51 1.370(7) .
C51 H51 0.9300 .
C51 C52 1.378(6) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9601 .
C54 H54B 0.9598 .
C54 H54C 0.9601 .
C55 H55A 0.9598 .
C55 H55B 0.9597 .
C55 H55C 0.9596 .
O11 C59 1.148(16) .
O11 H11B 1.1543 .
O11 H14A 1.2104 .
O11 H14B 0.3212 .
N3 C59 1.51(2) .
N3 C60 1.364(19) .
N3 C61 1.366(19) .
N3 H11A 0.4777 .
N3 H11B 1.2692 .
C59 H59 0.9300 .
C59 H11B 0.7798 .
C59 H14B 1.0700 .
C60 H60A 0.9600 .
C60 H60B 0.9599 .
C60 H60C 0.9599 .
C60 H11A 0.8893 .
C61 H61A 0.9595 .
C61 H61B 0.9598 .
C61 H61C 0.9597 .
O10 C56 1.1988(10) 2_655
O10 C56 1.1988(10) .
N2 C56 1.136(14) .
N2 C57 1.4598(10) .
N2 C58 1.4584(10) .
C56 H56 0.9299 .
C57 H57A 0.9598 .
C57 H57B 0.9601 .
C57 H57C 0.9606 .
C57 H10B 1.1402 .
C58 H58A 0.9596 .
C58 H58B 0.9605 .
C58 H58C 0.9603 .
O10W H57A 1.1904 .
O10W H57C 1.2434 .
O10W H58A 1.3760 .
O10W H10A 0.8262 .
O10W H10B 0.8503 .
O13W H13A 0.8497 .
O13W H13B 0.8503 .
O11W H11A 0.8263 .
O11W H11B 0.9065 .
O6W H6WA 0.8554 .
O6W H6WB 0.8715 .
O7W H7WA 0.8500 .
O7W H7WB 0.8539 .
O7W H19A 1.2100 .
O7W H18A 0.7440 .
O7W H18B 0.7741 .
O7W H16B 1.1835 .
O9W H58B 0.3219 .
O9W H58C 1.4553 .
O9W H9WA 0.8501 .
O9W H9WB 0.8494 .
O14W H14A 0.8498 .
O14W H14B 0.8504 .
O5W H5WA 0.8685 .
O5W H5WB 0.8302 .
O4W H4WA 0.8701 .
O4W H4WB 0.8500 .
O3W H3WA 0.8449 .
O3W H3WB 0.8639 .
O2W H2WA 0.7881 .
O2W H2WB 0.8263 .
O19W H19A 0.8505 .
O19W H19B 0.8499 .
O18W H7WA 1.4177 .
O18W H19A 1.4740 .
O18W O18W 1.56(11) 5_756
O18W H18A 0.8210 .
O18W H18B 0.8447 .
O12W H13A 1.0191 .
O12W H12A 0.8498 .
O12W H12B 0.8500 .
O17W H17A 0.8505 .
O17W H17B 0.8501 .
O17W H16A 0.6537 .
O16W H17A 1.4085 .
O16W H16A 0.8502 .
O16W H16B 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O8 0.86 1.77 2.579(4) 156.4 5_756
O1W H1WB O4 0.86 1.72 2.558(4) 167.1 5_656
