#------------------------------------------------------------------------------
#$Date: 2019-12-06 12:25:57 +0200 (Fri, 06 Dec 2019) $
#$Revision: 244938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556441.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_1556441
loop_
_publ_author_name
'Muller, I.'
'Schneider, C.'
'Pietzonka, C.'
'Kraus, F.'
'Werncke, C.G.'
_publ_section_title
;
 Reduction of 2,2'-Bipyridine by Quasi-Linear 3d-Metal(I) Silylamides-A
 Structural and Spectroscopic Study
;
_journal_name_full               Inorganics
_journal_page_first              117
_journal_paper_doi               10.3390/inorganics7100117
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety
'0.25(C124 H248 K3 Mn4 N16 O18 Si16), 0.25(C12 H24 K O6)'
_chemical_formula_sum            'C34 H68 K Mn N4 O6 Si4'
_chemical_formula_weight         835.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 96.555(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.8403(17)
_cell_length_b                   18.4715(11)
_cell_length_c                   14.5302(8)
_cell_measurement_reflns_used    45955
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.435
_cell_measurement_theta_min      1.83
_cell_volume                     9289.8(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52126
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.834
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.086(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         21354
_refine_ls_number_restraints     1546
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                16849
_reflns_number_total             21354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            K_18c6_Mn2.cif
_cod_data_source_block           k(18c6)mn6
_cod_database_code               1556441
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.914(13)
 0.086(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1_1-C2_1 = C3_1-C4_1 = C5_1-C6_1 = C7_1-C8_1 = C9_1-C10_1 = C11_1-C12_1
 1.45 with sigma of 0.02
 O1_1-C1_1 \\sim O1_1-C12_1 \\sim O2_1-C2_1 \\sim O2_1-C3_1 \\sim O3_1-C4_1
\\sim O3_1-C5_1 \\sim O4_1-
 C6_1 \\sim O4_1-C7_1 \\sim O5_1-C8_1 \\sim O5_1-C9_1 \\sim O6_1-C10_1 \\sim
O6_1-C11_1
 O1_2-C1_2 \\sim O1_2-C12_2 \\sim O2_2-C2_2 \\sim O2_2-C3_2 \\sim O3_2-C4_2
\\sim O3_2-C5_2 \\sim O4_2-
 C6_2 \\sim O4_2-C7_2 \\sim O5_2-C8_2 \\sim O5_2-C9_2 \\sim O6_2-C10_2 \\sim
O6_2-C11_2
 O1_3-C1_3 \\sim O1_3-C12_3 \\sim O2_3-C2_3 \\sim O2_3-C3_3 \\sim O3_3-C4_3
\\sim O3_3-C5_3 \\sim O4_3-
 C6_3 \\sim O4_3-C7_3 \\sim O5_3-C8_3 \\sim O5_3-C9_3 \\sim O6_3-C10_3 \\sim
O6_3-C11_3
 with sigma of 0.02
 C1_1-C2_1 \\sim C3_1-C4_1 \\sim C5_1-C6_1 \\sim C7_1-C8_1 \\sim C9_1-C10_1
\\sim C11_1-C12_1
 C1_2-C2_2 \\sim C3_2-C4_2 \\sim C5_2-C6_2 \\sim C7_2-C8_2 \\sim C9_2-C10_2
\\sim C11_2-C12_2
 C1_3-C2_3 \\sim C3_3-C4_3 \\sim C5_3-C6_3 \\sim C7_3-C8_3 \\sim C9_3-C10_3
\\sim C11_3-C12_3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O1_1 \\sim O2_1 \\sim O3_1 \\sim O4_1 \\sim O5_1 \\sim O6_1 \\sim C1_1 \\sim
C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim C8_1 \\sim
C9_1 \\sim C10_1 \\sim C11_1 \\sim C12_1 \\sim O1_2 \\sim O2_2 \\sim O3_2 \\sim
O4_2 \\sim O5_2 \\sim O6_2 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim
C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim C11_2 \\sim
C12_2 \\sim O1_3 \\sim O2_3 \\sim O3_3 \\sim O4_3 \\sim O5_3 \\sim O6_3 \\sim
C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C7_3 \\sim
C8_3 \\sim C9_3 \\sim C10_3 \\sim C11_3 \\sim C12_3: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O1_1) \\sim Ueq, Uanis(O2_1) \\sim Ueq, Uanis(O3_1) \\sim Ueq,
Uanis(O4_1) \\sim Ueq, Uanis(O5_1) \\sim Ueq, Uanis(O6_1) \\sim Ueq,
Uanis(C1_1) \\sim Ueq, Uanis(C2_1) \\sim Ueq, Uanis(C3_1) \\sim Ueq,
Uanis(C4_1) \\sim Ueq, Uanis(C5_1) \\sim Ueq, Uanis(C6_1) \\sim Ueq,
Uanis(C7_1) \\sim Ueq, Uanis(C8_1) \\sim Ueq, Uanis(C9_1) \\sim Ueq,
Uanis(C10_1) \\sim Ueq, Uanis(C11_1) \\sim Ueq, Uanis(C12_1) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C9_3) = Uanis(C10_3)
Uanis(C17B) = Uanis(C9)
5. Rigid body (RIGU) restrains
 O1_1, O2_1, O3_1, O4_1, O5_1, O6_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1,
 C8_1, C9_1, C10_1, C11_1, C12_1
 O1_2, O2_2, O3_2, O4_2, O5_2, O6_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2,
 C8_2, C9_2, C10_2, C11_2, C12_2
 O1_3, O2_3, O3_3, O4_3, O5_3, O6_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3,
 C8_3, C9_3, C10_3, C11_3, C12_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=0.5*(1-
 FVAR(2))
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=0.5*FVAR(2)
 Fixed Sof: C21B(0.8) H21A(0.8) H21B(0.8) H21C(0.8) C22B(0.8) H22A(0.8)
 H22B(0.8) H22C(0.8) C23B(0.8) H23A(0.8) H23B(0.8) H23C(0.8) C2(0.2) H2A(0.2)
 H2C(0.2) H2D(0.2) C3(0.2) H3A(0.2) H3C(0.2) H3D(0.2) C9(0.2) H9A(0.2) H9C(0.2)
 H9D(0.2) O1(0.5) O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5)
 H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01B), C01H(H01C,H01D), C01N(H01E,H01F), C01S(H01G,H01H), C01W(H01I,
 H01J), C01Z(H01K,H01L), C02E(H02A,H02B), C010(H01M,H01N), C011(H01O,H01P),
 C013(H01Q,H01R), C017(H01S,H01T), C022(H02C,H02D), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
7.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2AA), C3A(H3AA), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9AA),
 C10A(H10A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C7B(H7B), C8B(H8B),
 C9B(H9B), C11B(H11B)
7.c Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C11A(H11A,H11C,H11D), C12A(H12D,H12E,H12F), C13A(H13D,
 H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F),
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C21A(H21D,H21E,H21F), C12B(H12A,H12B,H12C), C13B(H13A,H13B,H13C),
 C14B(H14A,H14B,H14C), C15B(H15A,H15B,H15C), C16B(H16A,H16B,H16C), C17B(H17A,
 H17B,H17C), C18B(H18A,H18B,H18C), C19B(H19A,H19B,H19C), C20B(H20A,H20B,H20C),
 C21B(H21A,H21B,H21C), C22B(H22A,H22B,H22C), C23B(H23A,H23B,H23C), C2(H2A,H2C,
 H2D), C3(H3A,H3C,H3D), C9(H9A,H9C,H9D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Mn0A Mn 0.86623(2) 0.22137(2) 0.90870(3) 0.02665(11) Uani 1 1 d . . . . .
Si1A Si 0.84494(3) 0.33223(5) 1.06479(6) 0.0344(2) Uani 1 1 d . . . . .
Si2A Si 0.82598(3) 0.37720(5) 0.86577(6) 0.03047(19) Uani 1 1 d . . . . .
Si3A Si 0.89578(3) 0.14542(6) 0.73255(7) 0.0436(3) Uani 1 1 d . . . . .
Si4A Si 0.94294(3) 0.26889(6) 0.81926(10) 0.0520(3) Uani 1 1 d . . . . .
N1A N 0.81660(9) 0.15338(15) 0.91608(19) 0.0357(7) Uani 1 1 d . . . . .
N2A N 0.88705(9) 0.13782(15) 1.00395(18) 0.0350(7) Uani 1 1 d . . . . .
N3A N 0.90353(7) 0.21514(16) 0.80723(17) 0.0329(6) Uani 1 1 d . . . . .
N4A N 0.84431(8) 0.31922(14) 0.94889(18) 0.0284(6) Uani 1 1 d . . . . .
C00W C 0.77376(11) 0.4003(2) 0.8724(3) 0.0446(9) Uani 1 1 d . . . . .
H00A H 0.771760 0.432687 0.925011 0.067 Uiso 1 1 calc GR . . . .
H00B H 0.759189 0.355813 0.880540 0.067 Uiso 1 1 calc GR . . . .
H00C H 0.763125 0.424388 0.814962 0.067 Uiso 1 1 calc GR . . . .
C1A C 0.78048(11) 0.1675(2) 0.8760(3) 0.0433(9) Uani 1 1 d . . . . .
H1A H 0.777138 0.207786 0.835227 0.052 Uiso 1 1 calc R . . . .
C2A C 0.74838(12) 0.1283(2) 0.8897(3) 0.0535(11) Uani 1 1 d . . . . .
H2AA H 0.723683 0.140153 0.858759 0.064 Uiso 1 1 calc R . . . .
C3A C 0.75343(13) 0.0700(2) 0.9512(3) 0.0547(11) Uani 1 1 d . . . . .
H3AA H 0.731955 0.040684 0.961799 0.066 Uiso 1 1 calc R . . . .
C4A C 0.78889(13) 0.0552(2) 0.9958(3) 0.0488(11) Uani 1 1 d . . . . .
H4A H 0.791955 0.016305 1.038876 0.059 Uiso 1 1 calc R . . . .
C5A C 0.82167(12) 0.09732(18) 0.9787(2) 0.0381(8) Uani 1 1 d . . . . .
C6A C 0.85947(12) 0.08659(17) 1.0219(2) 0.0381(9) Uani 1 1 d . . . . .
C7A C 0.87144(15) 0.0267(2) 1.0797(3) 0.0505(11) Uani 1 1 d . . . . .
H7A H 0.852871 -0.007942 1.094006 0.061 Uiso 1 1 calc R . . . .
C8A C 0.90867(16) 0.0184(2) 1.1144(3) 0.0568(12) Uani 1 1 d . . . . .
H8A H 0.916114 -0.021955 1.152885 0.068 Uiso 1 1 calc R . . . .
C9A C 0.93660(15) 0.0690(2) 1.0939(3) 0.0570(11) Uani 1 1 d . . . . .
H9AA H 0.963057 0.063623 1.117124 0.068 Uiso 1 1 calc R . . . .
C10A C 0.92381(12) 0.1272(2) 1.0384(3) 0.0430(9) Uani 1 1 d . . . . .
H10A H 0.942409 0.161732 1.023858 0.052 Uiso 1 1 calc R . . . .
C11A C 0.84399(13) 0.1400(2) 0.6806(3) 0.0541(11) Uani 1 1 d . . . . .
H11A H 0.827376 0.133085 0.729899 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.840762 0.099156 0.637370 0.081 Uiso 1 1 calc GR . . . .
H11D H 0.836806 0.185043 0.647257 0.081 Uiso 1 1 calc GR . . . .
C12A C 0.92459(17) 0.1501(4) 0.6304(3) 0.0828(18) Uani 1 1 d . . . . .
H12D H 0.917096 0.110034 0.587966 0.124 Uiso 1 1 calc GR . . . .
H12E H 0.952195 0.146508 0.652254 0.124 Uiso 1 1 calc GR . . . .
H12F H 0.919444 0.196241 0.598046 0.124 Uiso 1 1 calc GR . . . .
C13A C 0.9079(2) 0.0565(2) 0.7897(3) 0.0773(17) Uani 1 1 d . . . . .
H13D H 0.892281 0.049715 0.840926 0.116 Uiso 1 1 calc GR . . . .
H13E H 0.935385 0.055765 0.813631 0.116 Uiso 1 1 calc GR . . . .
H13F H 0.902502 0.017445 0.744451 0.116 Uiso 1 1 calc GR . . . .
C14A C 0.98976(13) 0.2164(4) 0.8318(5) 0.0920(18) Uani 1 1 d . . . . .
H14D H 0.989733 0.181658 0.882744 0.138 Uiso 1 1 calc GR . . . .
H14E H 1.011485 0.249937 0.844977 0.138 Uiso 1 1 calc GR . . . .
H14F H 0.992373 0.190322 0.774061 0.138 Uiso 1 1 calc GR . . . .
C15A C 0.94643(12) 0.3242(2) 0.9267(4) 0.0662(14) Uani 1 1 d . . . . .
H15D H 0.924096 0.356642 0.924534 0.099 Uiso 1 1 calc GR . . . .
H15E H 0.970232 0.352898 0.931717 0.099 Uiso 1 1 calc GR . . . .
H15F H 0.946811 0.292174 0.980611 0.099 Uiso 1 1 calc GR . . . .
C16A C 0.9448(2) 0.3347(4) 0.7217(5) 0.125(3) Uani 1 1 d . . . . .
H16D H 0.966363 0.368208 0.736728 0.188 Uiso 1 1 calc GR . . . .
H16E H 0.920503 0.361984 0.712600 0.188 Uiso 1 1 calc GR . . . .
H16F H 0.948350 0.308250 0.664866 0.188 Uiso 1 1 calc GR . . . .
C17A C 0.89399(14) 0.3573(3) 1.1232(3) 0.0661(13) Uani 1 1 d . . . . .
H17D H 0.892201 0.368076 1.188629 0.099 Uiso 1 1 calc GR . . . .
H17E H 0.903513 0.400057 1.092977 0.099 Uiso 1 1 calc GR . . . .
H17F H 0.911860 0.316835 1.118551 0.099 Uiso 1 1 calc GR . . . .
C18A C 0.82962(14) 0.2513(2) 1.1273(3) 0.0516(10) Uani 1 1 d . . . . .
H18D H 0.848811 0.212733 1.125126 0.077 Uiso 1 1 calc GR . . . .
H18E H 0.804506 0.234441 1.097823 0.077 Uiso 1 1 calc GR . . . .
H18F H 0.827455 0.264035 1.192006 0.077 Uiso 1 1 calc GR . . . .
C19A C 0.81246(17) 0.4064(3) 1.0992(3) 0.0725(15) Uani 1 1 d . . . . .
H19D H 0.814753 0.409943 1.166934 0.109 Uiso 1 1 calc GR . . . .
H19E H 0.785640 0.395383 1.075429 0.109 Uiso 1 1 calc GR . . . .
H19F H 0.820065 0.452497 1.073288 0.109 Uiso 1 1 calc GR . . . .
C20A C 0.82752(12) 0.3398(2) 0.7462(2) 0.0446(9) Uani 1 1 d . . . . .
H20D H 0.820302 0.377752 0.700380 0.067 Uiso 1 1 calc GR . . . .
H20E H 0.809352 0.299291 0.736130 0.067 Uiso 1 1 calc GR . . . .
H20F H 0.853712 0.322761 0.739681 0.067 Uiso 1 1 calc GR . . . .
C21A C 0.85319(12) 0.4654(2) 0.8679(3) 0.0504(10) Uani 1 1 d . . . . .
H21D H 0.853947 0.487271 0.929529 0.076 Uiso 1 1 calc GR . . . .
H21E H 0.840184 0.498320 0.821558 0.076 Uiso 1 1 calc GR . . . .
H21F H 0.879620 0.456363 0.853812 0.076 Uiso 1 1 calc GR . . . .
Mn1B Mn 0.62361(2) 0.20650(3) 0.58242(3) 0.03127(12) Uani 1 1 d . . . . .
K004 K 0.74603(3) 0.29198(5) 0.24833(6) 0.04344(19) Uani 1 1 d . . . . .
Si1B Si 0.56669(3) 0.25148(5) 0.73727(7) 0.0369(2) Uani 1 1 d . . . . .
Si2B Si 0.60169(3) 0.10472(5) 0.74849(7) 0.0361(2) Uani 1 1 d . . . . .
Si3B Si 0.67709(3) 0.34278(7) 0.64791(7) 0.0440(3) Uani 1 1 d . . . . .
Si4B Si 0.63595(3) 0.34390(6) 0.45567(7) 0.0425(2) Uani 1 1 d . . . . .
O00F O 0.72679(8) 0.16956(13) 0.14592(19) 0.0458(6) Uani 1 1 d . . . . .
O00H O 0.77679(9) 0.16090(17) 0.3114(2) 0.0583(8) Uani 1 1 d . . . . .
O00K O 0.71252(9) 0.42067(14) 0.1851(2) 0.0526(7) Uani 1 1 d . . . . .
O00L O 0.68363(8) 0.29413(15) 0.10492(19) 0.0498(7) Uani 1 1 d . . . . .
O00N O 0.76693(10) 0.4164(2) 0.3431(2) 0.0678(10) Uani 1 1 d . . . . .
O00P O 0.81094(9) 0.2881(2) 0.38466(19) 0.0673(9) Uani 1 1 d . . . . .
N1B N 0.59157(12) 0.1404(2) 0.4800(2) 0.0580(9) Uani 1 1 d . . . . .
N2B N 0.66656(11) 0.1399(2) 0.5258(2) 0.0547(10) Uani 1 1 d . . . . .
N3B N 0.59474(8) 0.18693(15) 0.69771(18) 0.0306(6) Uani 1 1 d . . . . .
N4B N 0.64422(8) 0.30967(16) 0.56424(19) 0.0349(6) Uani 1 1 d . . . . .
C1B C 0.55269(18) 0.1373(3) 0.4654(4) 0.0815(16) Uani 1 1 d . . . . .
H1B H 0.538801 0.172075 0.496533 0.098 Uiso 1 1 calc R . . . .
C01G C 0.68614(15) 0.2377(3) 0.0397(3) 0.0621(12) Uani 1 1 d . . . . .
H01A H 0.708547 0.245784 0.004823 0.074 Uiso 1 1 calc R . . . .
H01B H 0.662429 0.236465 -0.004829 0.074 Uiso 1 1 calc R . . . .
C01H C 0.77279(15) 0.1039(2) 0.2440(4) 0.0640(13) Uani 1 1 d . . . . .
H01C H 0.778254 0.056684 0.274955 0.077 Uiso 1 1 calc R . . . .
H01D H 0.791534 0.111062 0.198516 0.077 Uiso 1 1 calc R . . . .
C01N C 0.67534(13) 0.4171(2) 0.1347(3) 0.0584(12) Uani 1 1 d . . . . .
H01E H 0.668112 0.464803 0.106937 0.070 Uiso 1 1 calc R . . . .
H01F H 0.655940 0.403420 0.176367 0.070 Uiso 1 1 calc R . . . .
C01S C 0.81311(16) 0.1613(4) 0.3658(4) 0.0848(19) Uani 1 1 d . . . . .
H01G H 0.833897 0.166926 0.325246 0.102 Uiso 1 1 calc R . . . .
H01H H 0.817108 0.114756 0.399288 0.102 Uiso 1 1 calc R . . . .
C01W C 0.80533(18) 0.4155(4) 0.3867(4) 0.085(2) Uani 1 1 d . . . . .
H01I H 0.810032 0.459198 0.425799 0.102 Uiso 1 1 calc R . . . .
H01J H 0.823471 0.416432 0.339021 0.102 Uiso 1 1 calc R . . . .
C01Z C 0.67658(15) 0.3621(3) 0.0613(3) 0.0593(12) Uani 1 1 d . . . . .
H01K H 0.651686 0.361139 0.020929 0.071 Uiso 1 1 calc R . . . .
H01L H 0.697392 0.373707 0.022647 0.071 Uiso 1 1 calc R . . . .
C2B C 0.5316(2) 0.0891(4) 0.4103(5) 0.114(3) Uani 1 1 d . . . . .
H2B H 0.504169 0.090561 0.402435 0.137 Uiso 1 1 calc R . . . .
C02E C 0.81250(16) 0.3502(4) 0.4446(3) 0.088(2) Uani 1 1 d . . . . .
H02A H 0.838207 0.353403 0.481233 0.106 Uiso 1 1 calc R . . . .
H02B H 0.792694 0.346038 0.488018 0.106 Uiso 1 1 calc R . . . .
C3B C 0.5521(4) 0.0373(4) 0.3659(5) 0.128(3) Uani 1 1 d . . . . .
H3B H 0.538514 0.002872 0.325921 0.153 Uiso 1 1 calc R . . . .
C4B C 0.5908(3) 0.0360(3) 0.3792(4) 0.104(3) Uani 1 1 d . . . . .
H4B H 0.604684 0.000026 0.349991 0.125 Uiso 1 1 calc R . . . .
C5B C 0.6110(2) 0.0888(2) 0.4375(3) 0.0699(16) Uani 1 1 d . . . . .
C6B C 0.6519(2) 0.0910(2) 0.4595(3) 0.0710(17) Uani 1 1 d . . . . .
C7B C 0.6783(3) 0.0466(3) 0.4143(4) 0.101(3) Uani 1 1 d . . . . .
H7B H 0.668250 0.013586 0.367469 0.121 Uiso 1 1 calc R . . . .
C8B C 0.7163(3) 0.0511(4) 0.4367(6) 0.126(4) Uani 1 1 d . . . . .
H8B H 0.733194 0.020337 0.407796 0.152 Uiso 1 1 calc R . . . .
C9B C 0.7313(2) 0.1020(4) 0.5038(6) 0.109(3) Uani 1 1 d . . . . .
H9B H 0.758368 0.106640 0.519805 0.131 Uiso 1 1 calc R . . . .
C010 C 0.73325(14) 0.1042(2) 0.1964(3) 0.0564(11) Uani 1 1 d . . . . .
H01M H 0.729617 0.062438 0.153632 0.068 Uiso 1 1 calc R . . . .
H01N H 0.714456 0.099959 0.242279 0.068 Uiso 1 1 calc R . . . .
C011 C 0.71572(15) 0.4777(2) 0.2505(4) 0.0677(15) Uani 1 1 d . . . . .
H01O H 0.698503 0.468472 0.298976 0.081 Uiso 1 1 calc R . . . .
H01P H 0.707982 0.524045 0.219644 0.081 Uiso 1 1 calc R . . . .
C11B C 0.70539(14) 0.1460(3) 0.5467(4) 0.0725(16) Uani 1 1 d . . . . .
H11B H 0.715398 0.180659 0.591420 0.087 Uiso 1 1 calc R . . . .
C12B C 0.66912(14) 0.3030(3) 0.3760(3) 0.0578(12) Uani 1 1 d . . . . .
H12A H 0.665468 0.250421 0.373608 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.695991 0.314043 0.399346 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.663146 0.323336 0.313745 0.087 Uiso 1 1 calc GR . . . .
C013 C 0.69065(14) 0.1691(3) 0.0906(3) 0.0579(11) Uani 1 1 d . . . . .
H01Q H 0.669550 0.163354 0.130237 0.069 Uiso 1 1 calc R . . . .
H01R H 0.689438 0.128053 0.046519 0.069 Uiso 1 1 calc R . . . .
C13B C 0.58514(13) 0.3274(3) 0.4020(3) 0.0681(14) Uani 1 1 d . . . . .
H13A H 0.581002 0.351509 0.341633 0.102 Uiso 1 1 calc GR . . . .
H13B H 0.566995 0.346759 0.442588 0.102 Uiso 1 1 calc GR . . . .
H13C H 0.580874 0.275218 0.393792 0.102 Uiso 1 1 calc GR . . . .
C14B C 0.64270(17) 0.4449(3) 0.4508(4) 0.0697(14) Uani 1 1 d . . . . .
H14A H 0.636005 0.461736 0.387036 0.105 Uiso 1 1 calc GR . . . .
H14B H 0.669707 0.456920 0.471412 0.105 Uiso 1 1 calc GR . . . .
H14C H 0.625899 0.468523 0.491397 0.105 Uiso 1 1 calc GR . . . .
C15B C 0.72494(13) 0.3643(3) 0.6058(3) 0.0704(15) Uani 1 1 d . . . . .
H15A H 0.742468 0.384605 0.656863 0.106 Uiso 1 1 calc GR . . . .
H15B H 0.721078 0.399592 0.555241 0.106 Uiso 1 1 calc GR . . . .
H15C H 0.736176 0.319918 0.583422 0.106 Uiso 1 1 calc GR . . . .
C16B C 0.66074(17) 0.4283(3) 0.7017(4) 0.0757(15) Uani 1 1 d . . . . .
H16A H 0.635130 0.420736 0.721828 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.659410 0.467558 0.656072 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.679141 0.441250 0.755296 0.114 Uiso 1 1 calc GR . . . .
C017 C 0.75646(17) 0.4817(3) 0.2929(4) 0.0749(17) Uani 1 1 d . . . . .
H01S H 0.773626 0.488686 0.243814 0.090 Uiso 1 1 calc R . . . .
H01T H 0.759759 0.523700 0.335436 0.090 Uiso 1 1 calc R . . . .
C17B C 0.68801(13) 0.2762(3) 0.7449(3) 0.0649(13) Uani 1 1 d . . . . .
H17A H 0.702140 0.234945 0.723026 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.663786 0.259284 0.765684 0.097 Uiso 1 1 calc GR . . . .
H17C H 0.703816 0.299721 0.796516 0.097 Uiso 1 1 calc GR . . . .
C18B C 0.55203(15) 0.3220(3) 0.6497(3) 0.0656(14) Uani 1 1 d . . . . .
H18A H 0.536925 0.359367 0.677185 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.536287 0.300051 0.596747 0.098 Uiso 1 1 calc GR . . . .
H18C H 0.575111 0.344010 0.628690 0.098 Uiso 1 1 calc GR . . . .
C19B C 0.52049(15) 0.2163(3) 0.7760(4) 0.0861(18) Uani 1 1 d . . . . .
H19A H 0.505081 0.256960 0.794760 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.526507 0.183395 0.828548 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.505813 0.190206 0.724774 0.129 Uiso 1 1 calc GR . . . .
C20B C 0.59052(18) 0.3002(3) 0.8421(3) 0.0779(16) Uani 1 1 d . . . . .
H20A H 0.615855 0.318183 0.829435 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.593785 0.266851 0.894867 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.574335 0.341107 0.856788 0.117 Uiso 1 1 calc GR . . . .
C21B C 0.6148(2) 0.1092(3) 0.8789(4) 0.0680(17) Uani 0.8 1 d . . . A 1
H21A H 0.637574 0.140123 0.893187 0.102 Uiso 0.8 1 calc GR . . A 1
H21B H 0.620529 0.060408 0.903101 0.102 Uiso 0.8 1 calc GR . . A 1
H21C H 0.593082 0.129471 0.907731 0.102 Uiso 0.8 1 calc GR . . A 1
C022 C 0.81484(16) 0.2219(4) 0.4333(4) 0.096(2) Uani 1 1 d . . . . .
H02C H 0.793802 0.216879 0.473299 0.115 Uiso 1 1 calc R . . . .
H02D H 0.839818 0.220838 0.473361 0.115 Uiso 1 1 calc R . . . .
C22B C 0.6415(2) 0.0525(4) 0.7065(5) 0.083(2) Uani 0.8 1 d . . . A 1
H22A H 0.635802 0.044192 0.639760 0.125 Uiso 0.8 1 calc GR . . A 1
H22B H 0.644111 0.005850 0.738796 0.125 Uiso 0.8 1 calc GR . . A 1
H22C H 0.665671 0.079741 0.718829 0.125 Uiso 0.8 1 calc GR . . A 1
C23B C 0.5586(2) 0.0426(3) 0.7322(5) 0.078(2) Uani 0.8 1 d . . . A 1
H23A H 0.536321 0.066629 0.754394 0.117 Uiso 0.8 1 calc GR . . A 1
H23B H 0.564413 -0.002057 0.767407 0.117 Uiso 0.8 1 calc GR . . A 1
H23C H 0.552647 0.030995 0.666311 0.117 Uiso 0.8 1 calc GR . . A 1
K003 K 0.500000 0.69606(6) 0.500000 0.0422(3) Uani 1 2 d S T P . .
K005 K 0.500000 0.22068(7) 0.000000 0.0487(3) Uani 1 2 d S T P . .
C2 C 0.5978(8) 0.0323(10) 0.6514(18) 0.069(7) Uani 0.2 1 d . . . A 2
H2A H 0.571392 0.031309 0.620135 0.104 Uiso 0.2 1 calc GR . . A 2
H2C H 0.604396 -0.015326 0.678510 0.104 Uiso 0.2 1 calc GR . . A 2
H2D H 0.615800 0.044254 0.606426 0.104 Uiso 0.2 1 calc GR . . A 2
C3 C 0.6540(8) 0.1017(14) 0.7956(17) 0.074(8) Uani 0.2 1 d . . . A 2
H3A H 0.669979 0.108202 0.744877 0.110 Uiso 0.2 1 calc GR . . A 2
H3C H 0.659895 0.054731 0.825381 0.110 Uiso 0.2 1 calc GR . . A 2
H3D H 0.659565 0.140459 0.841192 0.110 Uiso 0.2 1 calc GR . . A 2
C9 C 0.5691(7) 0.0805(16) 0.8279(15) 0.0649(13) Uani 0.2 1 d . . . A 2
H9A H 0.574153 0.110269 0.883827 0.097 Uiso 0.2 1 calc GR . . A 2
H9C H 0.572596 0.029318 0.844329 0.097 Uiso 0.2 1 calc GR . . A 2
H9D H 0.542583 0.088622 0.799570 0.097 Uiso 0.2 1 calc GR . . A 2
O1_1 O 0.5675(3) 0.1721(4) 0.1079(5) 0.058(2) Uani 0.5 1 d D U . B -1
O2_1 O 0.5125(2) 0.0743(4) 0.0372(5) 0.0603(16) Uani 0.5 1 d D U . B -1
O3_1 O 0.45514(19) 0.1193(5) -0.0957(5) 0.0672(18) Uani 0.5 1 d D U . B -1
O4_1 O 0.4339(3) 0.2656(6) -0.1027(5) 0.082(2) Uani 0.5 1 d D U . B -1
O5_1 O 0.4898(3) 0.3673(4) -0.0275(5) 0.085(3) Uani 0.5 1 d D U . B -1
O6_1 O 0.5503(2) 0.3191(5) 0.1044(5) 0.0612(18) Uani 0.5 1 d D U . B -1
C1_1 C 0.5647(5) 0.1026(6) 0.1479(8) 0.076(3) Uani 0.5 1 d D U . B -1
H1A_1 H 0.547187 0.104237 0.197042 0.092 Uiso 0.5 1 calc R . . B -1
H1B_1 H 0.590423 0.086061 0.175844 0.092 Uiso 0.5 1 calc R . . B -1
C2_1 C 0.5495(5) 0.0539(12) 0.0748(14) 0.077(4) Uani 0.5 1 d D U . B -1
H2A_1 H 0.566918 0.053871 0.025434 0.092 Uiso 0.5 1 calc R . . B -1
H2B_1 H 0.548788 0.004130 0.099775 0.092 Uiso 0.5 1 calc R . . B -1
C3_1 C 0.4967(4) 0.0282(6) -0.0331(7) 0.083(3) Uani 0.5 1 d D U . B -1
H3A_1 H 0.497174 -0.022080 -0.009378 0.100 Uiso 0.5 1 calc R . . B -1
H3B_1 H 0.512815 0.029912 -0.084961 0.100 Uiso 0.5 1 calc R . . B -1
C4_1 C 0.4578(6) 0.0474(9) -0.0667(19) 0.095(6) Uani 0.5 1 d D U . B -1
H4A_1 H 0.448483 0.015483 -0.119286 0.114 Uiso 0.5 1 calc R . . B -1
H4B_1 H 0.441035 0.039798 -0.017031 0.114 Uiso 0.5 1 calc R . . B -1
C5_1 C 0.4184(3) 0.1444(11) -0.1323(9) 0.085(4) Uani 0.5 1 d D U . B -1
H5A_1 H 0.401049 0.141461 -0.083038 0.102 Uiso 0.5 1 calc R . . B -1
H5B_1 H 0.408096 0.111131 -0.182557 0.102 Uiso 0.5 1 calc R . . B -1
C6_1 C 0.4169(7) 0.2172(11) -0.1685(14) 0.118(7) Uani 0.5 1 d D U . B -1
H6A_1 H 0.430554 0.219237 -0.224559 0.141 Uiso 0.5 1 calc R . . B -1
H6B_1 H 0.389638 0.231219 -0.186420 0.141 Uiso 0.5 1 calc R . . B -1
C7_1 C 0.4350(5) 0.3385(9) -0.1331(12) 0.111(5) Uani 0.5 1 d D U . B -1
H7A_1 H 0.408177 0.354444 -0.152990 0.134 Uiso 0.5 1 calc R . . B -1
H7B_1 H 0.449351 0.340353 -0.187949 0.134 Uiso 0.5 1 calc R . . B -1
C8_1 C 0.4526(6) 0.3895(15) -0.0643(19) 0.143(8) Uani 0.5 1 d D U . B -1
H8A_1 H 0.454158 0.437709 -0.093303 0.172 Uiso 0.5 1 calc R . . B -1
H8B_1 H 0.436067 0.393905 -0.013488 0.172 Uiso 0.5 1 calc R . . B -1
C9_1 C 0.5094(4) 0.4142(6) 0.0409(8) 0.101(4) Uani 0.5 1 d D U . B -1
H9A_1 H 0.495903 0.414199 0.097301 0.121 Uiso 0.5 1 calc R . . B -1
H9B_1 H 0.509487 0.464354 0.016780 0.121 Uiso 0.5 1 calc R . . B -1
C10_1 C 0.5489(4) 0.3884(7) 0.0631(11) 0.082(4) Uani 0.5 1 d D U . B -1
H10A_1 H 0.561641 0.386502 0.005594 0.099 Uiso 0.5 1 calc R . . B -1
H10B_1 H 0.563395 0.423127 0.105831 0.099 Uiso 0.5 1 calc R . . B -1
C11_1 C 0.5874(3) 0.2912(8) 0.1329(9) 0.080(3) Uani 0.5 1 d D U . B -1
H11A_1 H 0.601537 0.324427 0.178205 0.095 Uiso 0.5 1 calc R . . B -1
H11B_1 H 0.602147 0.286931 0.078814 0.095 Uiso 0.5 1 calc R . . B -1
C12_1 C 0.5839(5) 0.2196(8) 0.1753(8) 0.066(4) Uani 0.5 1 d D U . B -1
H12A_1 H 0.609726 0.201915 0.201171 0.080 Uiso 0.5 1 calc R . . B -1
H12B_1 H 0.567465 0.222973 0.226435 0.080 Uiso 0.5 1 calc R . . B -1
O1_2 O 0.4742(12) 0.566(2) 0.424(4) 0.045(5) Uani 0.335(4) 1 d D U . C -2
O2_2 O 0.4319(10) 0.6956(15) 0.374(2) 0.066(7) Uani 0.335(4) 1 d D U . C -2
O3_2 O 0.4675(7) 0.8283(15) 0.4287(16) 0.041(4) Uani 0.335(4) 1 d D U . C -2
O4_2 O 0.5311(11) 0.823(2) 0.563(2) 0.080(9) Uani 0.335(4) 1 d D U . C -2
O5_2 O 0.5693(9) 0.6938(19) 0.612(2) 0.061(7) Uani 0.335(4) 1 d D U . C -2
O6_2 O 0.5322(13) 0.570(2) 0.572(4) 0.060(10) Uani 0.335(4) 1 d D U . C -2
C1_2 C 0.4353(13) 0.5620(17) 0.384(3) 0.055(7) Uani 0.335(4) 1 d D U . C -2
H1A_2 H 0.417797 0.559549 0.433222 0.066 Uiso 0.335(4) 1 calc R . . C -2
H1B_2 H 0.431054 0.518449 0.344572 0.066 Uiso 0.335(4) 1 calc R . . C -2
C2_2 C 0.4277(14) 0.6278(14) 0.329(3) 0.057(8) Uani 0.335(4) 1 d D U . C -2
H2A_2 H 0.445139 0.627410 0.279323 0.068 Uiso 0.335(4) 1 calc R . . C -2
H2B_2 H 0.400928 0.624763 0.297484 0.068 Uiso 0.335(4) 1 calc R . . C -2
C3_2 C 0.4220(19) 0.7640(16) 0.338(3) 0.063(9) Uani 0.335(4) 1 d D U . C -2
H3A_2 H 0.394348 0.762977 0.312730 0.075 Uiso 0.335(4) 1 calc R . . C -2
H3B_2 H 0.437091 0.773024 0.285497 0.075 Uiso 0.335(4) 1 calc R . . C -2
C4_2 C 0.4278(8) 0.825(2) 0.402(3) 0.055(6) Uani 0.335(4) 1 d D U . C -2
H4A_2 H 0.418597 0.870284 0.370349 0.065 Uiso 0.335(4) 1 calc R . . C -2
H4B_2 H 0.413600 0.817210 0.455949 0.065 Uiso 0.335(4) 1 calc R . . C -2
C5_2 C 0.4756(11) 0.8898(18) 0.484(2) 0.052(6) Uani 0.335(4) 1 d D U . C -2
H5A_2 H 0.459596 0.890322 0.535733 0.063 Uiso 0.335(4) 1 calc R . . C -2
H5B_2 H 0.470182 0.934287 0.446513 0.063 Uiso 0.335(4) 1 calc R . . C -2
C6_2 C 0.5162(12) 0.886(2) 0.519(4) 0.078(10) Uani 0.335(4) 1 d D U . C -2
H6A_2 H 0.531170 0.895441 0.465696 0.094 Uiso 0.335(4) 1 calc R . . C -2
H6B_2 H 0.521731 0.926725 0.562645 0.094 Uiso 0.335(4) 1 calc R . . C -2
C7_2 C 0.5683(12) 0.815(3) 0.612(4) 0.086(12) Uani 0.335(4) 1 d D U . C -2
H7A_2 H 0.572636 0.858545 0.651896 0.103 Uiso 0.335(4) 1 calc R . . C -2
H7B_2 H 0.586981 0.818184 0.565636 0.103 Uiso 0.335(4) 1 calc R . . C -2
C8_2 C 0.5795(19) 0.753(2) 0.670(3) 0.071(9) Uani 0.335(4) 1 d D U . C -2
H8A_2 H 0.607634 0.753282 0.690534 0.086 Uiso 0.335(4) 1 calc R . . C -2
H8B_2 H 0.565354 0.752059 0.725507 0.086 Uiso 0.335(4) 1 calc R . . C -2
C9_2 C 0.5746(12) 0.6403(18) 0.682(2) 0.064(8) Uani 0.335(4) 1 d D U . C -2
H9A_2 H 0.555784 0.646128 0.727717 0.077 Uiso 0.335(4) 1 calc R . . C -2
H9B_2 H 0.601113 0.641777 0.714753 0.077 Uiso 0.335(4) 1 calc R . . C -2
C10_2 C 0.5678(16) 0.574(2) 0.630(3) 0.072(8) Uani 0.335(4) 1 d D U . C -2
H10A_2 H 0.588983 0.567302 0.590482 0.086 Uiso 0.335(4) 1 calc R . . C -2
H10B_2 H 0.569046 0.532748 0.673823 0.086 Uiso 0.335(4) 1 calc R . . C -2
C11_2 C 0.5254(10) 0.5054(17) 0.523(3) 0.055(5) Uani 0.335(4) 1 d D U . C -2
H11A_2 H 0.529360 0.463734 0.565532 0.065 Uiso 0.335(4) 1 calc R . . C -2
H11B_2 H 0.543912 0.501070 0.476097 0.065 Uiso 0.335(4) 1 calc R . . C -2
C12_2 C 0.4861(10) 0.505(2) 0.477(4) 0.079(11) Uani 0.335(4) 1 d D U . C -2
H12A_2 H 0.483214 0.461744 0.435660 0.095 Uiso 0.335(4) 1 calc R . . C -2
H12B_2 H 0.468310 0.498206 0.524521 0.095 Uiso 0.335(4) 1 calc R . . C -2
O1_3 O 0.4549(7) 0.6115(15) 0.3760(17) 0.049(5) Uani 0.165(4) 1 d D U . C -3
O2_3 O 0.5052(10) 0.5453(12) 0.5166(16) 0.050(6) Uani 0.165(4) 1 d D U . C -3
O3_3 O 0.5634(10) 0.6277(14) 0.6111(15) 0.053(6) Uani 0.165(4) 1 d D U . C -3
O4_3 O 0.5557(8) 0.7789(16) 0.611(3) 0.048(8) Uani 0.165(4) 1 d D U . C -3
O5_3 O 0.5008(8) 0.8445(11) 0.4817(11) 0.044(6) Uani 0.165(4) 1 d D U . C -3
O6_3 O 0.4406(11) 0.7586(14) 0.398(2) 0.044(7) Uani 0.165(4) 1 d D U . C -3
C1_3 C 0.4544(12) 0.5381(17) 0.400(4) 0.065(9) Uani 0.165(4) 1 d D U . C -3
H1A_3 H 0.443084 0.509143 0.346279 0.078 Uiso 0.165(4) 1 calc R . . C -3
H1B_3 H 0.438374 0.530929 0.451380 0.078 Uiso 0.165(4) 1 calc R . . C -3
C2_3 C 0.4940(11) 0.515(2) 0.4285(17) 0.061(8) Uani 0.165(4) 1 d D U . C -3
H2A_3 H 0.495462 0.461541 0.431552 0.073 Uiso 0.165(4) 1 calc R . . C -3
H2B_3 H 0.511292 0.532196 0.383482 0.073 Uiso 0.165(4) 1 calc R . . C -3
C3_3 C 0.5413(9) 0.523(3) 0.561(2) 0.059(8) Uani 0.165(4) 1 d D U . C -3
H3A_3 H 0.561476 0.531604 0.519348 0.071 Uiso 0.165(4) 1 calc R . . C -3
H3B_3 H 0.540597 0.470351 0.573762 0.071 Uiso 0.165(4) 1 calc R . . C -3
C4_3 C 0.5514(11) 0.5620(18) 0.648(2) 0.055(8) Uani 0.165(4) 1 d D U . C -3
H4A_3 H 0.528763 0.568664 0.682474 0.066 Uiso 0.165(4) 1 calc R . . C -3
H4B_3 H 0.572490 0.537983 0.687902 0.066 Uiso 0.165(4) 1 calc R . . C -3
C5_3 C 0.5824(11) 0.672(2) 0.680(2) 0.050(8) Uani 0.165(4) 1 d D U . C -3
H5A_3 H 0.607080 0.649099 0.705539 0.060 Uiso 0.165(4) 1 calc R . . C -3
H5B_3 H 0.566166 0.677246 0.731593 0.060 Uiso 0.165(4) 1 calc R . . C -3
C6_3 C 0.5901(9) 0.743(2) 0.643(3) 0.051(8) Uani 0.165(4) 1 d D U . C -3
H6A_3 H 0.604584 0.772621 0.692365 0.061 Uiso 0.165(4) 1 calc R . . C -3
H6B_3 H 0.606278 0.737641 0.592053 0.061 Uiso 0.165(4) 1 calc R . . C -3
C7_3 C 0.5610(9) 0.8480(16) 0.571(2) 0.040(6) Uani 0.165(4) 1 d D U . C -3
H7A_3 H 0.572964 0.842507 0.512756 0.048 Uiso 0.165(4) 1 calc R . . C -3
H7B_3 H 0.578375 0.877807 0.614332 0.048 Uiso 0.165(4) 1 calc R . . C -3
C8_3 C 0.5233(9) 0.884(2) 0.552(2) 0.043(8) Uani 0.165(4) 1 d D U . C -3
H8A_3 H 0.510194 0.884965 0.608740 0.052 Uiso 0.165(4) 1 calc R . . C -3
H8B_3 H 0.526848 0.934135 0.531278 0.052 Uiso 0.165(4) 1 calc R . . C -3
C9_3 C 0.4628(9) 0.870(2) 0.457(3) 0.052(7) Uani 0.165(4) 1 d D U . C -3
H9A_3 H 0.463644 0.922681 0.444138 0.062 Uiso 0.165(4) 1 calc R . . C -3
H9B_3 H 0.447654 0.863259 0.510372 0.062 Uiso 0.165(4) 1 calc R . . C -3
C10_3 C 0.4436(14) 0.8326(16) 0.376(3) 0.052(7) Uani 0.165(4) 1 d D U . C -3
H10A_3 H 0.417577 0.853245 0.359310 0.062 Uiso 0.165(4) 1 calc R . . C -3
H10B_3 H 0.458733 0.838648 0.323181 0.062 Uiso 0.165(4) 1 calc R . . C -3
C11_3 C 0.4235(13) 0.714(2) 0.327(2) 0.048(7) Uani 0.165(4) 1 d D U . C -3
H11A_3 H 0.440131 0.713133 0.275996 0.057 Uiso 0.165(4) 1 calc R . . C -3
H11B_3 H 0.398349 0.734683 0.302209 0.057 Uiso 0.165(4) 1 calc R . . C -3
C12_3 C 0.4172(9) 0.639(2) 0.354(3) 0.050(9) Uani 0.165(4) 1 d D U . C -3
H12A_3 H 0.402556 0.637167 0.408628 0.060 Uiso 0.165(4) 1 calc R . . C -3
H12B_3 H 0.402929 0.611536 0.302680 0.060 Uiso 0.165(4) 1 calc R . . C -3
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'
K K 0.2009 0.2494 '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
N2A Mn0A N1A 76.23(12) . .
N3A Mn0A N1A 125.11(11) . .
N3A Mn0A N2A 103.02(10) . .
N4A Mn0A N1A 99.86(11) . .
N4A Mn0A N2A 123.69(10) . .
N4A Mn0A N3A 121.94(11) . .
N4A Si1A C17A 113.03(18) . .
N4A Si1A C18A 113.51(15) . .
N4A Si1A C19A 115.27(18) . .
C17A Si1A C19A 104.1(3) . .
C18A Si1A C17A 105.9(2) . .
C18A Si1A C19A 103.9(2) . .
N4A Si2A C00W 113.41(17) . .
N4A Si2A C20A 112.40(16) . .
N4A Si2A C21A 112.89(17) . .
C00W Si2A C21A 106.93(19) . .
C20A Si2A C00W 105.11(18) . .
C20A Si2A C21A 105.5(2) . .
N3A Si3A C11A 112.05(16) . .
N3A Si3A C12A 114.3(2) . .
N3A Si3A C13A 111.98(17) . .
C11A Si3A C12A 105.0(2) . .
C13A Si3A C11A 106.9(3) . .
C13A Si3A C12A 106.0(3) . .
N3A Si4A C14A 113.1(2) . .
N3A Si4A C15A 112.64(17) . .
N3A Si4A C16A 113.6(3) . .
C15A Si4A C14A 103.2(3) . .
C15A Si4A C16A 105.9(3) . .
C16A Si4A C14A 107.6(3) . .
C1A N1A Mn0A 125.5(2) . .
C1A N1A C5A 118.2(3) . .
C5A N1A Mn0A 115.4(2) . .
C6A N2A Mn0A 114.8(2) . .
C10A N2A Mn0A 126.0(2) . .
C10A N2A C6A 118.8(3) . .
Si3A N3A Mn0A 115.60(15) . .
Si3A N3A Si4A 125.79(15) . .
Si4A N3A Mn0A 117.50(15) . .
Si1A N4A Mn0A 116.06(14) . .
Si2A N4A Mn0A 118.32(14) . .
Si2A N4A Si1A 125.57(16) . .
N1A C1A C2A 125.0(4) . .
C1A C2A C3A 117.2(4) . .
C4A C3A C2A 120.2(4) . .
C3A C4A C5A 120.7(4) . .
N1A C5A C4A 118.8(4) . .
N1A C5A C6A 116.3(3) . .
C6A C5A C4A 124.9(4) . .
N2A C6A C5A 116.8(3) . .
N2A C6A C7A 118.4(4) . .
C5A C6A C7A 124.7(4) . .
C8A C7A C6A 121.0(4) . .
C7A C8A C9A 120.4(4) . .
C10A C9A C8A 117.0(4) . .
N2A C10A C9A 124.2(4) . .
Si3A C12A K003 158.9(3) . 3_545
N1B Mn1B N2B 74.94(16) . .
N3B Mn1B N1B 101.49(13) . .
N3B Mn1B N2B 128.60(11) . .
N4B Mn1B N1B 126.84(13) . .
N4B Mn1B N2B 102.12(12) . .
N4B Mn1B N3B 118.06(11) . .
O00F K004 O00H 61.29(9) . .
O00F K004 O00K 117.44(9) . .
O00F K004 O00L 59.62(8) . .
O00F K004 O00P 118.93(11) . .
O00H K004 O00L 119.49(10) . .
O00H K004 O00P 59.78(11) . .
O00K K004 O00H 177.82(9) . .
O00K K004 O00L 58.89(9) . .
O00K K004 O00P 121.92(11) . .
O00N K004 O00F 177.18(9) . .
O00N K004 O00H 119.90(12) . .
O00N K004 O00K 61.45(11) . .
O00N K004 O00L 119.76(11) . .
O00N K004 O00P 61.56(12) . .
O00P K004 O00L 177.04(9) . .
N3B Si1B C18B 112.88(16) . .
N3B Si1B C19B 114.0(2) . .
N3B Si1B C20B 113.3(2) . .
C18B Si1B C19B 105.7(3) . .
C18B Si1B C20B 106.4(3) . .
C20B Si1B C19B 103.7(3) . .
N3B Si2B C21B 113.7(2) . .
N3B Si2B C22B 113.5(2) . .
N3B Si2B C23B 114.8(2) . .
N3B Si2B C2 107.9(7) . .
N3B Si2B C3 105.7(9) . .
N3B Si2B C9 116.2(9) . .
C22B Si2B C21B 104.3(3) . .
C22B Si2B C23B 105.0(4) . .
C23B Si2B C21B 104.5(3) . .
C3 Si2B C2 103.2(11) . .
C9 Si2B C2 107.8(12) . .
C9 Si2B C3 115.1(11) . .
N4B Si3B C15B 113.32(19) . .
N4B Si3B C16B 113.0(2) . .
N4B Si3B C17B 111.51(19) . .
C16B Si3B C15B 106.2(3) . .
C17B Si3B C15B 105.7(2) . .
C17B Si3B C16B 106.5(2) . .
N4B Si4B C12B 111.80(17) . .
N4B Si4B C13B 112.24(18) . .
N4B Si4B C14B 113.4(2) . .
C13B Si4B C12B 107.2(2) . .
C13B Si4B C14B 105.2(3) . .
C14B Si4B C12B 106.6(2) . .
C010 O00F K004 114.0(2) . .
C013 O00F K004 117.3(2) . .
C013 O00F C010 111.6(3) . .
C01H O00H K004 114.4(2) . .
C01S O00H K004 118.0(3) . .
C01S O00H C01H 113.4(4) . .
C01N O00K K004 117.4(2) . .
C01N O00K C011 112.3(3) . .
C011 O00K K004 114.8(3) . .
C01G O00L K004 112.4(2) . .
C01Z O00L K004 114.9(3) . .
C01Z O00L C01G 112.0(3) . .
C01W O00N K004 113.6(3) . .
C01W O00N C017 114.2(4) . .
C017 O00N K004 114.4(3) . .
C02E O00P K004 112.0(3) . .
C022 O00P K004 113.4(3) . .
C022 O00P C02E 113.2(4) . .
C1B N1B Mn1B 124.7(3) . .
C1B N1B C5B 116.3(5) . .
C5B N1B Mn1B 118.0(4) . .
C6B N2B Mn1B 114.9(3) . .
C11B N2B Mn1B 125.5(4) . .
C11B N2B C6B 119.5(4) . .
Si1B N3B Mn1B 120.29(15) . .
Si1B N3B Si2B 123.08(15) . .
Si2B N3B Mn1B 116.62(13) . .
Si3B N4B Mn1B 117.38(15) . .
Si3B N4B Si4B 124.42(17) . .
Si4B N4B Mn1B 116.06(16) . .
N1B C1B C2B 126.0(6) . .
O00L C01G C013 108.1(4) . .
O00H C01H C010 109.4(4) . .
O00K C01N C01Z 107.8(3) . .
O00H C01S C022 109.9(5) . .
O00N C01W C02E 110.8(5) . .
O00L C01Z C01N 107.7(3) . .
C1B C2B C3B 116.9(8) . .
O00P C02E C01W 108.4(4) . .
C4B C3B C2B 120.3(7) . .
C3B C4B C5B 119.6(7) . .
N1B C5B C4B 120.8(7) . .
N1B C5B C6B 114.6(4) . .
C6B C5B C4B 124.5(6) . .
N2B C6B C5B 117.2(4) . .
N2B C6B C7B 119.1(6) . .
C5B C6B C7B 123.6(6) . .
C8B C7B C6B 121.4(7) . .
C7B C8B C9B 119.3(6) . .
C11B C9B C8B 119.0(7) . .
O00F C010 C01H 109.4(3) . .
O00K C011 C017 108.3(4) . .
N2B C11B C9B 121.7(7) . .
O00F C013 C01G 108.6(4) . .
O00N C017 C011 110.1(4) . .
Si1B C19B K005 123.8(3) . 1_556
O00P C022 C01S 109.1(4) . .
O1_2 K003 O2_2 61.8(9) . .
O1_2 K003 O3_2 120.5(9) . .
O2_2 K003 O3_2 59.7(8) . .
O4_2 K003 O1_2 174.1(13) . .
O4_2 K003 O2_2 119.9(9) . .
O4_2 K003 O3_2 60.4(4) . .
O4_2 K003 O5_2 61.3(11) . .
O4_2 K003 O6_2 118.4(11) . .
O5_2 K003 O1_2 116.6(11) . .
O5_2 K003 O2_2 175.9(10) . .
O5_2 K003 O3_2 121.0(9) . .
O6_2 K003 O1_2 60.8(3) . .
O6_2 K003 O2_2 121.5(10) . .
O6_2 K003 O3_2 178.7(11) . .
O6_2 K003 O5_2 57.9(11) . .
O1_3 K003 O2_3 61.1(7) . .
O1_3 K003 O3_3 117.7(8) . .
O1_3 K003 O4_3 171.2(9) . .
O1_3 K003 O5_3 121.0(7) . .
O2_3 K003 O3_3 58.5(7) . .
O2_3 K003 O4_3 117.2(7) . .
O4_3 K003 O3_3 59.0(7) . .
O5_3 K003 O2_3 175.6(10) . .
O5_3 K003 O3_3 118.4(8) . .
O5_3 K003 O4_3 60.1(7) . .
O6_3 K003 O1_3 62.0(7) . .
O6_3 K003 O2_3 121.1(8) . .
O6_3 K003 O3_3 179.4(9) . .
O6_3 K003 O4_3 121.4(7) . .
O6_3 K003 O5_3 62.0(7) . .
C19B K005 C5_1 105.4(2) 2_656 .
O1_1 K005 C19B 73.39(17) . 2_656
O1_1 K005 O6_1 58.8(2) . .
O1_1 K005 C5_1 138.0(3) . .
O2_1 K005 C19B 80.60(17) . 2_656
O2_1 K005 O1_1 58.7(2) . .
O2_1 K005 O6_1 116.4(2) . .
O2_1 K005 C5_1 79.4(3) . .
O3_1 K005 C19B 107.51(17) . 2_656
O3_1 K005 O1_1 117.4(3) . .
O3_1 K005 O2_1 59.9(2) . .
O3_1 K005 O4_1 61.9(3) . .
O3_1 K005 O5_1 123.1(3) . .
O3_1 K005 O6_1 176.2(3) . .
O3_1 K005 C5_1 21.2(4) . .
O4_1 K005 C19B 105.88(17) . 2_656
O4_1 K005 O1_1 178.9(3) . .
O4_1 K005 O2_1 120.4(3) . .
O4_1 K005 O5_1 62.3(3) . .
O4_1 K005 O6_1 121.9(3) . .
O4_1 K005 C5_1 41.2(4) . .
O5_1 K005 C19B 97.14(19) . 2_656
O5_1 K005 O1_1 118.6(3) . .
O5_1 K005 O2_1 176.8(2) . .
O5_1 K005 O6_1 60.6(3) . .
O5_1 K005 C5_1 103.4(4) . .
O6_1 K005 C19B 71.90(16) . 2_656
O6_1 K005 C5_1 162.5(3) . .
C1_1 O1_1 K005 115.1(9) . .
C12_1 O1_1 K005 116.2(8) . .
C12_1 O1_1 C1_1 108.9(10) . .
C2_1 O2_1 K005 117.1(10) . .
C3_1 O2_1 K005 114.3(6) . .
C3_1 O2_1 C2_1 113.1(10) . .
C4_1 O3_1 K005 119.2(10) . .
C4_1 O3_1 C5_1 117.0(13) . .
C5_1 O3_1 K005 114.4(11) . .
C6_1 O4_1 K005 116.6(11) . .
C6_1 O4_1 C7_1 114.8(13) . .
C7_1 O4_1 K005 114.2(11) . .
C8_1 O5_1 K005 116.0(13) . .
C8_1 O5_1 C9_1 115.6(12) . .
C9_1 O5_1 K005 116.9(5) . .
C10_1 O6_1 K005 111.3(9) . .
C11_1 O6_1 K005 114.3(9) . .
C11_1 O6_1 C10_1 116.4(10) . .
O1_1 C1_1 C2_1 107.4(13) . .
O2_1 C2_1 C1_1 111.3(13) . .
O2_1 C3_1 C4_1 112.2(14) . .
O3_1 C4_1 C3_1 111.6(14) . .
O3_1 C5_1 K005 44.4(8) . .
O3_1 C5_1 C6_1 116.0(16) . .
C6_1 C5_1 K005 79.7(11) . .
O4_1 C6_1 C5_1 110.7(17) . .
O4_1 C7_1 C8_1 115.1(18) . .
O5_1 C8_1 C7_1 111.8(17) . .
O5_1 C9_1 C10_1 108.5(10) . .
O6_1 C10_1 C9_1 112.1(10) . .
O6_1 C11_1 C12_1 109.7(11) . .
O1_1 C12_1 C11_1 108.6(11) . .
C1_2 O1_2 K003 117(3) . .
C12_2 O1_2 K003 115(3) . .
C12_2 O1_2 C1_2 113(3) . .
C2_2 O2_2 K003 110(2) . .
C3_2 O2_2 K003 113(3) . .
C3_2 O2_2 C2_2 128(3) . .
C4_2 O3_2 K003 114(2) . .
C4_2 O3_2 C5_2 109(3) . .
C5_2 O3_2 K003 116(2) . .
C6_2 O4_2 K003 117(3) . .
C6_2 O4_2 C7_2 125(4) . .
C7_2 O4_2 K003 113(3) . .
C8_2 O5_2 K003 119(3) . .
C8_2 O5_2 C9_2 96(3) . .
C9_2 O5_2 K003 118(2) . .
C10_2 O6_2 K003 119(3) . .
C11_2 O6_2 K003 119(3) . .
C11_2 O6_2 C10_2 115(3) . .
O1_2 C1_2 C2_2 107(3) . .
O2_2 C2_2 C1_2 118(3) . .
O2_2 C3_2 C4_2 117(3) . .
O3_2 C4_2 C3_2 106(3) . .
O3_2 C5_2 C6_2 107(4) . .
O4_2 C6_2 C5_2 119(4) . .
O4_2 C7_2 K003 45(2) . .
O4_2 C7_2 C8_2 123(5) . .
C8_2 C7_2 K003 84(3) . .
O5_2 C8_2 C7_2 104(4) . .
O5_2 C9_2 C10_2 102(3) . .
O6_2 C10_2 C9_2 115(3) . .
O6_2 C11_2 C12_2 110(3) . .
O1_2 C12_2 C11_2 117(3) . .
C1_3 O1_3 K003 114(3) . .
C1_3 O1_3 C12_3 112(3) . .
C12_3 O1_3 K003 113(2) . .
C2_3 O2_3 K003 108(2) . .
C3_3 O2_3 K003 112(3) . .
C3_3 O2_3 C2_3 116(3) . .
C4_3 O3_3 K003 110(2) . .
C5_3 O3_3 K003 115(2) . .
C5_3 O3_3 C4_3 112(3) . .
C6_3 O4_3 K003 116(2) . .
C6_3 O4_3 C7_3 115(3) . .
C7_3 O4_3 K003 112(2) . .
C8_3 O5_3 K003 117(2) . .
C9_3 O5_3 K003 110(2) . .
C9_3 O5_3 C8_3 116(3) . .
C10_3 O6_3 K003 118(2) . .
C11_3 O6_3 K003 113(3) . .
C11_3 O6_3 C10_3 117(3) . .
O1_3 C1_3 C2_3 108(3) . .
O2_3 C2_3 K003 49.6(16) . .
O2_3 C2_3 C1_3 107(4) . .
C1_3 C2_3 K003 80(2) . .
O2_3 C3_3 C4_3 111(3) . .
O3_3 C4_3 C3_3 99(3) . .
O3_3 C5_3 C6_3 111(3) . .
O4_3 C6_3 C5_3 111(3) . .
O4_3 C7_3 C8_3 109(3) . .
O5_3 C8_3 C7_3 109(3) . .
O5_3 C9_3 K003 47.9(17) . .
O5_3 C9_3 C10_3 112(3) . .
C10_3 C9_3 K003 80(2) . .
O6_3 C10_3 C9_3 109(3) . .
O6_3 C11_3 K003 45(2) . .
O6_3 C11_3 C12_3 115(4) . .
C12_3 C11_3 K003 81(2) . .
O1_3 C12_3 C11_3 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn0A N1A 2.149(3) .
Mn0A N2A 2.144(3) .
Mn0A N3A 2.077(2) .
Mn0A N4A 2.072(3) .
Si1A N4A 1.699(3) .
Si1A C17A 1.877(5) .
Si1A C18A 1.859(4) .
Si1A C19A 1.881(4) .
Si2A N4A 1.685(3) .
Si2A C00W 1.882(4) .
Si2A C20A 1.876(4) .
Si2A C21A 1.883(4) .
Si3A N3A 1.686(3) .
Si3A C11A 1.877(5) .
Si3A C12A 1.886(4) .
Si3A C13A 1.866(5) .
Si4A N3A 1.687(3) .
Si4A C14A 1.889(5) .
Si4A C15A 1.858(5) .
Si4A C16A 1.873(6) .
N1A C1A 1.350(5) .
N1A C5A 1.377(5) .
N2A C6A 1.394(5) .
N2A C10A 1.335(5) .
C1A C2A 1.366(5) .
C2A C3A 1.398(7) .
C3A C4A 1.356(7) .
C4A C5A 1.427(5) .
C5A C6A 1.407(6) .
C6A C7A 1.422(5) .
C7A C8A 1.345(7) .
C8A C9A 1.406(7) .
C9A C10A 1.387(6) .
C12A K003 3.515(5) 3_545
Mn1B N1B 2.139(4) .
Mn1B N2B 2.170(3) .
Mn1B N3B 2.082(2) .
Mn1B N4B 2.064(3) .
K004 O00F 2.748(3) .
K004 O00H 2.762(3) .
K004 O00K 2.759(3) .
K004 O00L 2.835(3) .
K004 O00N 2.735(3) .
K004 O00P 2.832(3) .
Si1B N3B 1.684(3) .
Si1B C18B 1.852(4) .
Si1B C19B 1.880(4) .
Si1B C20B 1.880(5) .
Si2B N3B 1.694(3) .
Si2B C21B 1.900(5) .
Si2B C22B 1.849(5) .
Si2B C23B 1.882(6) .
Si2B C2 1.94(2) .
Si2B C3 1.87(3) .
Si2B C9 1.77(2) .
Si3B N4B 1.687(3) .
Si3B C15B 1.883(4) .
Si3B C16B 1.880(5) .
Si3B C17B 1.875(5) .
Si4B N4B 1.693(3) .
Si4B C12B 1.884(4) .
Si4B C13B 1.876(5) .
Si4B C14B 1.882(5) .
O00F C010 1.416(5) .
O00F C013 1.415(5) .
O00H C01H 1.433(6) .
O00H C01S 1.413(6) .
O00K C01N 1.415(6) .
O00K C011 1.415(5) .
O00L C01G 1.418(5) .
O00L C01Z 1.416(5) .
O00N C01W 1.414(7) .
O00N C017 1.436(7) .
O00P C02E 1.438(7) .
O00P C022 1.411(7) .
N1B C1B 1.348(7) .
N1B C5B 1.357(6) .
N2B C6B 1.376(7) .
N2B C11B 1.357(6) .
C1B C2B 1.355(8) .
C01G C013 1.466(7) .
C01H C010 1.470(7) .
C01N C01Z 1.477(7) .
C01S C022 1.485(10) .
C01W C02E 1.474(9) .
C2B C3B 1.395(12) .
C3B C4B 1.342(12) .
C4B C5B 1.424(9) .
C5B C6B 1.424(8) .
C6B C7B 1.444(7) .
C7B C8B 1.330(12) .
C8B C9B 1.411(12) .
C9B C11B 1.410(7) .
C011 C017 1.483(8) .
C19B K005 3.412(6) 1_556
K003 O1_2 2.76(4) .
K003 O2_2 2.83(3) .
K003 O3_2 2.84(3) .
K003 O4_2 2.69(4) .
K003 O5_2 2.76(3) .
K003 O6_2 2.74(5) .
K003 O1_3 2.74(3) .
K003 O2_3 2.80(2) .
K003 O3_3 2.88(3) .
K003 O4_3 2.82(4) .
K003 O5_3 2.76(2) .
K003 O6_3 2.67(3) .
K005 O1_1 2.819(8) .
K005 O2_1 2.782(7) .
K005 O3_1 2.717(8) .
K005 O4_1 2.725(8) .
K005 O5_1 2.755(8) .
K005 O6_1 2.842(9) .
K005 C5_1 3.537(16) .
O1_1 C1_1 1.418(12) .
O1_1 C12_1 1.390(14) .
O2_1 C2_1 1.395(15) .
O2_1 C3_1 1.394(10) .
O3_1 C4_1 1.393(16) .
O3_1 C5_1 1.406(13) .
O4_1 C6_1 1.391(16) .
O4_1 C7_1 1.419(15) .
O5_1 C8_1 1.407(17) .
O5_1 C9_1 1.431(12) .
O6_1 C10_1 1.413(13) .
O6_1 C11_1 1.408(13) .
C1_1 C2_1 1.445(15) .
C3_1 C4_1 1.432(16) .
C5_1 C6_1 1.444(16) .
C7_1 C8_1 1.456(16) .
C9_1 C10_1 1.458(15) .
C11_1 C12_1 1.469(15) .
O1_2 C1_2 1.414(18) .
O1_2 C12_2 1.398(17) .
O2_2 C2_2 1.417(17) .
O2_2 C3_2 1.396(17) .
O3_2 C4_2 1.395(17) .
O3_2 C5_2 1.399(15) .
O4_2 C6_2 1.411(18) .
O4_2 C7_2 1.412(19) .
O5_2 C8_2 1.400(19) .
O5_2 C9_2 1.414(18) .
O6_2 C10_2 1.415(18) .
O6_2 C11_2 1.399(18) .
C1_2 C2_2 1.467(19) .
C3_2 C4_2 1.45(2) .
C5_2 C6_2 1.448(19) .
C7_2 C8_2 1.45(2) .
C9_2 C10_2 1.45(2) .
C11_2 C12_2 1.454(18) .
O1_3 C1_3 1.40(2) .
O1_3 C12_3 1.41(2) .
O2_3 C2_3 1.411(19) .
O2_3 C3_3 1.41(2) .
O3_3 C4_3 1.409(19) .
O3_3 C5_3 1.40(2) .
O4_3 C6_3 1.40(2) .
O4_3 C7_3 1.421(19) .
O5_3 C8_3 1.41(2) .
O5_3 C9_3 1.41(2) .
O6_3 C10_3 1.408(19) .
O6_3 C11_3 1.40(2) .
C1_3 C2_3 1.46(2) .
C3_3 C4_3 1.46(2) .
C5_3 C6_3 1.46(2) .
C7_3 C8_3 1.47(2) .
C9_3 C10_3 1.46(2) .
C11_3 C12_3 1.45(2) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.914(13)
2 0.086(13)
