#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571003.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_1571003
loop_
_publ_author_name
'Juda, Cristin E.'
'Handford, Rex C.'
'Bartholomew, Amymarie K.'
'Powers, Tamara M.'
'Gu, Nina X.'
'Meyer, Elisabeth'
'Roth, Nikolaj'
'Chen, Yu-Sheng'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Cluster dynamics of heterometallic trinuclear clusters during ligand
 substitution, redox chemistry, and group transfer processes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8242
_journal_page_last               8248
_journal_paper_doi               10.1039/d3sc03606e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C54 H94.96 Fe2 N6 Na2 O3 Si3'
_chemical_formula_sum            'C54 H94.96 Fe2 N6 Na2 O3 Si3'
_chemical_formula_weight         1118.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                106.479(4)
_cell_angle_beta                 93.058(4)
_cell_angle_gamma                106.770(4)
_cell_formula_units_Z            2
_cell_length_a                   11.040(2)
_cell_length_b                   14.175(3)
_cell_length_c                   21.290(5)
_cell_measurement_reflns_used    6644
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.627
_cell_measurement_theta_min      2.321
_cell_volume                     3025.6(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX v2016.1.0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25978
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.709
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0457 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9344.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         11243
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0396
_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)+(0.0386P)²+0.9818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8451
_reflns_number_total             11243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           46work1_a
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_database_code               1571003
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01V) = Uanis(C0AA)
Uanis(C01R) = Uanis(C2)
Uanis(C01Z) = Uanis(C1)
Uanis(C01I) = Uanis(C1AA)
Uanis(Si05) = Uanis(Si)
Uanis(C01M) = Uanis(C2AA)
Uanis(C01O) = Uanis(C3AA)
Uanis(C01T) = Uanis(C4AA)
Uanis(C01E) = Uanis(C5AA)
Uanis(C01G) = Uanis(C6AA)
Uanis(C01B) = Uanis(C7AA)
Uanis(O00G) = Uanis(O00H)
Uanis(C01S) = Uanis(C8AA)
Uanis(C01W) = Uanis(C9AA)
Uanis(C01L) = Uanis(C0BA)
Uanis(C01X) = Uanis(C01Y)
Uanis(O00E) = Uanis(O00F)
Uanis(C01Q) = Uanis(C1BA)
Uanis(C01P) = Uanis(C2BA)
Uanis(C01K) = Uanis(C3BA)
Uanis(C01U) = Uanis(C4BA)
3. Same fragment restrains
{C01I, C01R, C01Z, C01V} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1AA, C1, C2, C0AA}
4. Others
 Sof(C1AA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(1)
 Sof(C01I)=Sof(C01R)=Sof(H01V)=Sof(H01W)=Sof(H01X)=Sof(C01Z)=Sof(H01Y)=Sof(H)=
 Sof(HA)=Sof(C01V)=Sof(H01Z)=Sof(HB)=Sof(HC)=FVAR(1)
 Sof(Si)=Sof(C2AA)=Sof(C3AA)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=Sof(C4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(H4AD)=Sof(C5AA)=Sof(H5AB)=Sof(H5AC)=Sof(H5AD)=Sof(C6AA)=
 Sof(H6AB)=Sof(H6AC)=Sof(H6AD)=Sof(C7AA)=Sof(H7AB)=Sof(H7AC)=Sof(H7AD)=1-FVAR(2)
 Sof(Si05)=Sof(C01B)=Sof(H01B)=Sof(H01C)=Sof(H01D)=Sof(C01E)=Sof(H01E)=
 Sof(H01F)=Sof(H01G)=Sof(C01G)=Sof(H01P)=Sof(H01Q)=Sof(H01R)=Sof(C01M)=
 Sof(C01O)=Sof(H4AA)=Sof(HL)=Sof(HM)=Sof(C01T)=Sof(H8AA)=Sof(HQ)=Sof(HR)=FVAR(2)
 Sof(O00H)=Sof(C8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9AA)=Sof(H9AB)=Sof(C0BA)=
 Sof(H0BB)=Sof(C01Y)=Sof(H8BA)=Sof(H6CA)=Sof(H7CA)=1-FVAR(3)
 Sof(O00G)=Sof(C01L)=Sof(H2AA)=Sof(HH)=Sof(HI)=Sof(C01S)=Sof(H7AA)=Sof(HP)=
 Sof(C01W)=Sof(H0BA)=Sof(HU)=Sof(C01X)=Sof(H1BA)=Sof(HV)=Sof(HW)=FVAR(3)
 Sof(O00F)=Sof(C1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C2BA)=Sof(H2BB)=Sof(H2BC)=
 Sof(C3BA)=Sof(H3BB)=Sof(H3BC)=Sof(C4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(4)
 Sof(O00E)=Sof(C01K)=Sof(H1AA)=Sof(HF)=Sof(HG)=Sof(C01P)=Sof(H5AA)=Sof(HN)=
 Sof(C01Q)=Sof(H6AA)=Sof(HO)=Sof(C01U)=Sof(H9AA)=Sof(HS)=Sof(HT)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00T(H00T), C014(H014)
5.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00U(H00C,H00D), C01F(H01N,H01O), C01P(H5AA,HN), C01Q(H6AA,
 HO), C01S(H7AA,HP), C01W(H0BA,HU), C011(H2BA,HX), C016(H5BA,H1CA), C8AA(H8AB,
 H8AC), C1BA(H1BB,H1BC), C2BA(H2BB,H2BC), C3BA(H3BB,H3BC), C4BA(H4BB,H4BC)
5.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C01A(H01A), C010(H010), C015(H015), C017(H017),
 C9AA(H9AB)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C0AA(H0AA,H0AB,H0AC), C01B(H01B,H01C,H01D),
 C01E(H01E,H01F,H01G), C01C(H01H,H01I,H01J), C01D(H01K,H01L,H01M), C01G(H01P,
 H01Q,H01R), C01H(H01S,H01T,H01U), C01R(H01V,H01W,H01X), C01Z(H01Y,H,HA),
 C01V(H01Z,HB,HC), C01J(H01,HD,HE), C01K(H1AA,HF,HG), C01L(H2AA,HH,HI),
 C01N(H3AA,HJ,HK), C01O(H4AA,HL,HM), C01T(H8AA,HQ,HR), C01U(H9AA,HS,HT),
 C01X(H1BA,HV,HW), C3AA(H3AB,H3AC,H3AD), C4AA(H4AB,H4AC,H4AD), C5AA(H5AB,H5AC,
 H5AD), C6AA(H6AB,H6AC,H6AD), C7AA(H7AB,H7AC,H7AD), C012(H3BA,HY,HZ), C013(H4BA,
 H9BA,H0CA), C018(H6BA,H2CA,H3CA), C019(H7BA,H4CA,H5CA), C01Y(H8BA,H6CA,H7CA)
5.e :
 C0BA(H0BB)
;
_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
Fe01 Fe 0.32415(3) 0.23615(2) 0.74556(2) 0.01734(9) Uani 1 1 d . . . . .
Fe02 Fe 0.32283(3) 0.44545(3) 0.77443(2) 0.01711(9) Uani 1 1 d . . . . .
Si Si 0.2721(5) 0.4799(3) 0.6161(2) 0.0207(2) Uani 0.193(2) 1 d . . P A 2
Si03 Si 0.15859(6) 0.59404(5) 0.84372(3) 0.01887(15) Uani 1 1 d . . . . .
Si04 Si 0.17703(7) 0.02933(6) 0.63219(4) 0.03062(19) Uani 1 1 d . . . . .
Si05 Si 0.22652(11) 0.46691(7) 0.63406(5) 0.0207(2) Uani 0.807(2) 1 d . . P A 1
Na06 Na 0.57131(10) 0.77803(7) 0.80339(5) 0.0280(2) Uani 1 1 d . . . . .
Na07 Na 0.49412(10) 0.35857(8) 0.67180(5) 0.0296(2) Uani 1 1 d . . . . .
O00E O 0.7200(3) 0.86341(19) 0.90523(12) 0.0310(7) Uani 0.859(3) 1 d . . P B 1
O00G O 0.5787(3) 0.3162(2) 0.57380(14) 0.0296(7) Uani 0.748(3) 1 d . . P C 1
O008 O 0.56637(17) 0.93167(13) 0.78822(8) 0.0283(4) Uani 1 1 d . . . . .
N00A N 0.30822(17) 0.33533(14) 0.82727(9) 0.0169(4) Uani 1 1 d . . . . .
N00B N 0.35924(18) 0.48630(14) 0.69029(9) 0.0201(4) Uani 1 1 d . . . . .
N00C N 0.17988(17) 0.47459(14) 0.82125(9) 0.0181(4) Uani 1 1 d . . . . .
N00D N 0.31955(18) 0.12749(15) 0.66467(10) 0.0236(5) Uani 1 1 d . . . . .
N00F N 0.50730(18) 0.26119(15) 0.75764(10) 0.0219(5) Uani 1 1 d . . . . .
N009 N 0.51362(17) 0.50053(14) 0.79455(9) 0.0165(4) Uani 1 1 d . . . . .
C1AA C 0.153(3) -0.088(2) 0.6641(14) 0.0411(11) Uani 0.191(10) 1 d D . P D 2
C1 C 0.249(2) -0.140(2) 0.6296(16) 0.066(2) Uani 0.191(10) 1 d D . P D 2
H1A H 0.2212 -0.1680 0.5827 0.099 Uiso 0.191(10) 1 calc GR . P D 2
H1B H 0.2537 -0.1949 0.6468 0.099 Uiso 0.191(10) 1 calc GR . P D 2
H1C H 0.3327 -0.0892 0.6381 0.099 Uiso 0.191(10) 1 calc GR . P D 2
C2 C 0.032(3) -0.180(2) 0.6576(19) 0.0598(19) Uani 0.191(10) 1 d D . P D 2
H2A H -0.0427 -0.1592 0.6534 0.090 Uiso 0.191(10) 1 calc GR . P D 2
H2B H 0.0347 -0.2021 0.6962 0.090 Uiso 0.191(10) 1 calc GR . P D 2
H2C H 0.0284 -0.2365 0.6190 0.090 Uiso 0.191(10) 1 calc GR . P D 2
C0AA C 0.203(3) -0.0329(15) 0.7380(11) 0.0487(13) Uani 0.191(10) 1 d D . P D 2
H0AA H 0.2947 -0.0044 0.7441 0.073 Uiso 0.191(10) 1 calc GR . P D 2
H0AB H 0.1792 -0.0818 0.7620 0.073 Uiso 0.191(10) 1 calc GR . P D 2
H0AC H 0.1673 0.0220 0.7542 0.073 Uiso 0.191(10) 1 calc GR . P D 2
C00H C 0.5880(2) 0.50147(17) 0.85344(11) 0.0170(5) Uani 1 1 d . . . . .
H00H H 0.6487 0.5715 0.8733 0.020 Uiso 1 1 calc R . . . .
C00I C 0.4815(2) 0.55931(18) 0.70299(11) 0.0193(5) Uani 1 1 d . . . . .
C00J C 0.5678(2) 0.56402(17) 0.75939(11) 0.0173(5) Uani 1 1 d . . . . .
C00K C 0.5466(2) 0.19731(17) 0.70642(12) 0.0181(5) Uani 1 1 d . . . . .
C00L C 0.6652(2) 0.42496(17) 0.83879(12) 0.0190(5) Uani 1 1 d . . . . .
H00A H 0.7094 0.4331 0.8015 0.023 Uiso 1 1 calc R . . . .
H00B H 0.7297 0.4436 0.8768 0.023 Uiso 1 1 calc R . . . .
C00M C 0.4445(2) 0.12431(18) 0.65611(12) 0.0222(6) Uani 1 1 d . . . . .
C00N C -0.0062(2) 0.20797(19) 0.87273(12) 0.0254(6) Uani 1 1 d . . . . .
H00N H -0.0447 0.1511 0.8864 0.030 Uiso 1 1 calc R . . . .
C00O C 0.1205(2) 0.23000(18) 0.86208(12) 0.0224(6) Uani 1 1 d . . . . .
H00O H 0.1659 0.1862 0.8676 0.027 Uiso 1 1 calc R . . . .
C00P C 0.1807(2) 0.31639(17) 0.84336(11) 0.0182(5) Uani 1 1 d . . . . .
C00Q C 0.6949(2) 0.63058(18) 0.77141(12) 0.0203(5) Uani 1 1 d . . . . .
H00Q H 0.7509 0.6322 0.8062 0.024 Uiso 1 1 calc R . . . .
C00R C 0.1135(2) 0.38627(17) 0.83662(11) 0.0180(5) Uani 1 1 d . . . . .
C00S C 0.6729(2) 0.20070(18) 0.69973(13) 0.0219(6) Uani 1 1 d . . . . .
H00S H 0.7392 0.2484 0.7322 0.026 Uiso 1 1 calc R . . . .
C00T C 0.5860(2) 0.31007(18) 0.82303(12) 0.0201(5) Uani 1 1 d . . . . .
H00T H 0.6459 0.2715 0.8257 0.024 Uiso 1 1 calc R . . . .
C00U C 0.4982(2) 0.47891(17) 0.90372(11) 0.0186(5) Uani 1 1 d . . . . .
H00C H 0.5494 0.4968 0.9464 0.022 Uiso 1 1 calc R . . . .
H00D H 0.4448 0.5234 0.9086 0.022 Uiso 1 1 calc R . . . .
C00V C -0.0742(2) 0.27150(19) 0.86272(12) 0.0252(6) Uani 1 1 d . . . . .
H00V H -0.1600 0.2559 0.8682 0.030 Uiso 1 1 calc R . . . .
C00W C 0.5291(2) 0.62681(18) 0.66717(12) 0.0246(6) Uani 1 1 d . . . . .
H00W H 0.4747 0.6279 0.6327 0.029 Uiso 1 1 calc R . . . .
C00X C 0.7004(2) 0.1336(2) 0.64509(13) 0.0271(6) Uani 1 1 d . . . . .
H00X H 0.7850 0.1378 0.6407 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.6555(3) 0.69305(19) 0.68088(13) 0.0270(6) Uani 1 1 d . . . . .
H00Y H 0.6837 0.7363 0.6554 0.032 Uiso 1 1 calc R . . . .
C00Z C 0.1415(2) 0.64561(18) 0.93505(12) 0.0231(6) Uani 1 1 d . . . . .
C01A C 0.4763(3) 0.0562(2) 0.60324(13) 0.0324(7) Uani 1 1 d . . . . .
H01A H 0.4114 0.0064 0.5710 0.039 Uiso 1 1 calc R . . . .
C01B C 0.2024(9) 0.5931(7) 0.6367(3) 0.0281(13) Uani 0.807(2) 1 d . . P A 1
H01B H 0.2219 0.6384 0.6816 0.042 Uiso 0.807(2) 1 calc GR . P A 1
H01C H 0.1150 0.5810 0.6198 0.042 Uiso 0.807(2) 1 calc GR . P A 1
H01D H 0.2578 0.6248 0.6100 0.042 Uiso 0.807(2) 1 calc GR . P A 1
C01E C 0.3562(5) 0.4462(3) 0.5204(2) 0.0339(11) Uani 0.807(2) 1 d . . P A 1
H01E H 0.3656 0.5176 0.5257 0.051 Uiso 0.807(2) 1 calc GR . P A 1
H01F H 0.3535 0.4099 0.4746 0.051 Uiso 0.807(2) 1 calc GR . P A 1
H01G H 0.4274 0.4420 0.5462 0.051 Uiso 0.807(2) 1 calc GR . P A 1
C01C C 0.0476(2) 0.0897(2) 0.65028(15) 0.0369(7) Uani 1 1 d . . . . .
H01H H 0.0559 0.1224 0.6971 0.055 Uiso 1 1 calc GR . . . .
H01I H -0.0343 0.0370 0.6351 0.055 Uiso 1 1 calc GR . . . .
H01J H 0.0547 0.1406 0.6279 0.055 Uiso 1 1 calc GR . . . .
C01D C 0.1856(3) 0.76518(19) 0.95760(14) 0.0342(7) Uani 1 1 d . . . . .
H01K H 0.2755 0.7910 0.9557 0.051 Uiso 1 1 calc GR . . . .
H01L H 0.1700 0.7907 1.0022 0.051 Uiso 1 1 calc GR . . . .
H01M H 0.1390 0.7882 0.9289 0.051 Uiso 1 1 calc GR . . . .
C01F C 0.5682(3) 1.0290(2) 0.83296(15) 0.0401(7) Uani 1 1 d . . . . .
H01N H 0.5236 1.0629 0.8105 0.048 Uiso 1 1 calc R . . . .
H01O H 0.6557 1.0740 0.8484 0.048 Uiso 1 1 calc R . . . .
C01G C 0.0817(4) 0.3838(2) 0.6577(2) 0.0245(9) Uani 0.807(2) 1 d . . P A 1
H01P H 0.1016 0.3276 0.6678 0.037 Uiso 0.807(2) 1 calc GR . P A 1
H01Q H 0.0127 0.3563 0.6215 0.037 Uiso 0.807(2) 1 calc GR . P A 1
H01R H 0.0568 0.4248 0.6958 0.037 Uiso 0.807(2) 1 calc GR . P A 1
C01H C 0.7514(3) 0.9740(2) 0.73066(15) 0.0374(7) Uani 1 1 d . . . . .
H01S H 0.7737 0.9723 0.6875 0.056 Uiso 1 1 calc GR . . . .
H01T H 0.7836 0.9272 0.7461 0.056 Uiso 1 1 calc GR . . . .
H01U H 0.7883 1.0431 0.7607 0.056 Uiso 1 1 calc GR . . . .
C01I C 0.1556(8) -0.0731(5) 0.6761(3) 0.0411(11) Uani 0.809(10) 1 d D . P D 1
C01R C 0.0286(6) -0.1601(5) 0.6413(4) 0.0598(19) Uani 0.809(10) 1 d D . P D 1
H01V H -0.0410 -0.1319 0.6457 0.090 Uiso 0.809(10) 1 calc GR . P D 1
H01W H 0.0144 -0.2142 0.6615 0.090 Uiso 0.809(10) 1 calc GR . P D 1
H01X H 0.0338 -0.1880 0.5952 0.090 Uiso 0.809(10) 1 calc GR . P D 1
C01Z C 0.2671(5) -0.1172(4) 0.6730(4) 0.066(2) Uani 0.809(10) 1 d D . P D 1
H01Y H 0.2740 -0.1485 0.6276 0.099 Uiso 0.809(10) 1 calc GR . P D 1
H H 0.2521 -0.1686 0.6954 0.099 Uiso 0.809(10) 1 calc GR . P D 1
HA H 0.3450 -0.0623 0.6940 0.099 Uiso 0.809(10) 1 calc GR . P D 1
C01V C 0.1429(6) -0.0304(3) 0.7495(2) 0.0487(13) Uani 0.809(10) 1 d D . P D 1
H01Z H 0.2183 0.0265 0.7716 0.073 Uiso 0.809(10) 1 calc GR . P D 1
HB H 0.1329 -0.0842 0.7697 0.073 Uiso 0.809(10) 1 calc GR . P D 1
HC H 0.0695 -0.0069 0.7529 0.073 Uiso 0.809(10) 1 calc GR . P D 1
C01J C 0.1519(3) -0.0321(3) 0.53996(15) 0.0577(10) Uani 1 1 d . . . . .
H01 H 0.1842 0.0204 0.5194 0.087 Uiso 1 1 calc GR . . . .
HD H 0.0621 -0.0658 0.5243 0.087 Uiso 1 1 calc GR . . . .
HE H 0.1963 -0.0823 0.5290 0.087 Uiso 1 1 calc GR . . . .
C01K C 0.6042(4) 0.7731(3) 0.9712(2) 0.0435(10) Uani 0.859(3) 1 d . . P B 1
H1AA H 0.5783 0.7108 0.9340 0.065 Uiso 0.859(3) 1 calc GR . P B 1
HF H 0.5426 0.8091 0.9717 0.065 Uiso 0.859(3) 1 calc GR . P B 1
HG H 0.6096 0.7556 1.0114 0.065 Uiso 0.859(3) 1 calc GR . P B 1
C01L C 0.7608(17) 0.4460(12) 0.6337(8) 0.0563(14) Uani 0.748(3) 1 d . . P C 1
H2AA H 0.7216 0.4969 0.6303 0.084 Uiso 0.748(3) 1 calc GR . P C 1
HH H 0.8520 0.4748 0.6375 0.084 Uiso 0.748(3) 1 calc GR . P C 1
HI H 0.7396 0.4258 0.6722 0.084 Uiso 0.748(3) 1 calc GR . P C 1
C01M C 0.2314(3) 0.3965(2) 0.54405(15) 0.0271(7) Uani 0.807(2) 1 d . . P A 1
C01N C 0.5042(4) 1.0101(3) 0.89024(16) 0.0573(10) Uani 1 1 d . . . . .
H3AA H 0.4166 0.9679 0.8748 0.086 Uiso 1 1 calc GR . . . .
HJ H 0.5075 1.0752 0.9213 0.086 Uiso 1 1 calc GR . . . .
HK H 0.5474 0.9751 0.9115 0.086 Uiso 1 1 calc GR . . . .
C01O C 0.2163(4) 0.2819(2) 0.53465(17) 0.0341(9) Uani 0.807(2) 1 d . . P A 1
H4AA H 0.2841 0.2774 0.5627 0.051 Uiso 0.807(2) 1 calc GR . P A 1
HL H 0.2200 0.2475 0.4892 0.051 Uiso 0.807(2) 1 calc GR . P A 1
HM H 0.1354 0.2491 0.5461 0.051 Uiso 0.807(2) 1 calc GR . P A 1
C01P C 0.7295(4) 0.8398(3) 0.9657(2) 0.0492(11) Uani 0.859(3) 1 d . . P B 1
H5AA H 0.7560 0.9032 1.0029 0.059 Uiso 0.859(3) 1 calc R . P B 1
HN H 0.7927 0.8045 0.9662 0.059 Uiso 0.859(3) 1 calc R . P B 1
C01Q C 0.8301(3) 0.9458(3) 0.90320(17) 0.0374(9) Uani 0.859(3) 1 d . . P B 1
H6AA H 0.8434 1.0041 0.9429 0.045 Uiso 0.859(3) 1 calc R . P B 1
HO H 0.8125 0.9681 0.8656 0.045 Uiso 0.859(3) 1 calc R . P B 1
C01S C 0.5205(5) 0.2198(3) 0.5224(2) 0.0416(11) Uani 0.748(3) 1 d . . P C 1
H7AA H 0.4374 0.1856 0.5321 0.050 Uiso 0.748(3) 1 calc R . P C 1
HP H 0.5729 0.1751 0.5213 0.050 Uiso 0.748(3) 1 calc R . P C 1
C01T C 0.1190(4) 0.4009(3) 0.49969(17) 0.0393(9) Uani 0.807(2) 1 d . . P A 1
H8AA H 0.0396 0.3677 0.5123 0.059 Uiso 0.807(2) 1 calc GR . P A 1
HQ H 0.1213 0.3658 0.4542 0.059 Uiso 0.807(2) 1 calc GR . P A 1
HR H 0.1264 0.4720 0.5050 0.059 Uiso 0.807(2) 1 calc GR . P A 1
C01U C 0.9516(3) 0.9178(3) 0.8980(2) 0.0514(11) Uani 0.859(3) 1 d . . P B 1
H9AA H 0.9401 0.8606 0.8586 0.077 Uiso 0.859(3) 1 calc GR . P B 1
HS H 0.9722 0.8985 0.9360 0.077 Uiso 0.859(3) 1 calc GR . P B 1
HT H 1.0201 0.9764 0.8962 0.077 Uiso 0.859(3) 1 calc GR . P B 1
C01W C 0.7147(4) 0.3565(3) 0.57546(18) 0.0320(10) Uani 0.748(3) 1 d . . P C 1
H0BA H 0.7337 0.3759 0.5360 0.038 Uiso 0.748(3) 1 calc R . P C 1
HU H 0.7549 0.3048 0.5778 0.038 Uiso 0.748(3) 1 calc R . P C 1
C01X C 0.5044(5) 0.2348(3) 0.4546(2) 0.0502(13) Uani 0.748(3) 1 d . . P C 1
H1BA H 0.4572 0.1696 0.4224 0.075 Uiso 0.748(3) 1 calc GR . P C 1
HV H 0.5871 0.2605 0.4424 0.075 Uiso 0.748(3) 1 calc GR . P C 1
HW H 0.4589 0.2836 0.4565 0.075 Uiso 0.748(3) 1 calc GR . P C 1
C2AA C 0.1269(13) 0.3586(10) 0.5956(6) 0.0271(7) Uani 0.193(2) 1 d . . P A 2
C3AA C 0.1679(16) 0.2592(11) 0.5675(7) 0.0341(9) Uani 0.193(2) 1 d . . P A 2
H3AB H 0.2035 0.2612 0.5275 0.051 Uiso 0.193(2) 1 calc GR . P A 2
H3AC H 0.0944 0.1984 0.5581 0.051 Uiso 0.193(2) 1 calc GR . P A 2
H3AD H 0.2308 0.2573 0.5996 0.051 Uiso 0.193(2) 1 calc GR . P A 2
C4AA C 0.0351(15) 0.3630(12) 0.5396(7) 0.0393(9) Uani 0.193(2) 1 d . . P A 2
H4AB H 0.0257 0.4308 0.5506 0.059 Uiso 0.193(2) 1 calc GR . P A 2
H4AC H -0.0469 0.3121 0.5348 0.059 Uiso 0.193(2) 1 calc GR . P A 2
H4AD H 0.0696 0.3488 0.4988 0.059 Uiso 0.193(2) 1 calc GR . P A 2
C5AA C 0.062(2) 0.3441(14) 0.6533(10) 0.0339(11) Uani 0.193(2) 1 d . . P A 2
H5AB H 0.1166 0.3279 0.6827 0.051 Uiso 0.193(2) 1 calc GR . P A 2
H5AC H -0.0169 0.2882 0.6381 0.051 Uiso 0.193(2) 1 calc GR . P A 2
H5AD H 0.0455 0.4067 0.6764 0.051 Uiso 0.193(2) 1 calc GR . P A 2
C6AA C 0.209(4) 0.597(3) 0.6252(18) 0.0245(9) Uani 0.193(2) 1 d . . P A 2
H6AB H 0.1530 0.5988 0.6583 0.037 Uiso 0.193(2) 1 calc GR . P A 2
H6AC H 0.1622 0.5887 0.5836 0.037 Uiso 0.193(2) 1 calc GR . P A 2
H6AD H 0.2793 0.6597 0.6381 0.037 Uiso 0.193(2) 1 calc GR . P A 2
C7AA C 0.352(2) 0.4649(18) 0.5401(10) 0.0281(13) Uani 0.193(2) 1 d . . P A 2
H7AB H 0.3708 0.5279 0.5286 0.042 Uiso 0.193(2) 1 calc GR . P A 2
H7AC H 0.2962 0.4087 0.5042 0.042 Uiso 0.193(2) 1 calc GR . P A 2
H7AD H 0.4301 0.4506 0.5486 0.042 Uiso 0.193(2) 1 calc GR . P A 2
C010 C 0.7388(2) 0.69423(18) 0.73242(13) 0.0257(6) Uani 1 1 d . . . . .
H010 H 0.8234 0.7371 0.7410 0.031 Uiso 1 1 calc R . . . .
C011 C 0.4985(2) 0.29737(18) 0.87568(12) 0.0225(6) Uani 1 1 d . . . . .
H2BA H 0.4454 0.2254 0.8635 0.027 Uiso 1 1 calc R . . . .
HX H 0.5512 0.3135 0.9177 0.027 Uiso 1 1 calc R . . . .
C012 C 0.0220(2) 0.6062(2) 0.79331(13) 0.0280(6) Uani 1 1 d . . . . .
H3BA H 0.0384 0.5968 0.7485 0.042 Uiso 1 1 calc GR . . . .
HY H 0.0136 0.6737 0.8118 0.042 Uiso 1 1 calc GR . . . .
HZ H -0.0557 0.5542 0.7939 0.042 Uiso 1 1 calc GR . . . .
C013 C 0.3089(2) 0.68425(18) 0.82875(13) 0.0245(6) Uani 1 1 d . . . . .
H4BA H 0.3795 0.6922 0.8603 0.037 Uiso 1 1 calc GR . . . .
H9BA H 0.2981 0.7507 0.8336 0.037 Uiso 1 1 calc GR . . . .
H0CA H 0.3256 0.6558 0.7847 0.037 Uiso 1 1 calc GR . . . .
C014 C 0.4117(2) 0.36585(17) 0.88498(11) 0.0189(5) Uani 1 1 d . . . . .
H014 H 0.3691 0.3583 0.9233 0.023 Uiso 1 1 calc R . . . .
C015 C -0.0158(2) 0.35841(19) 0.84452(12) 0.0227(6) Uani 1 1 d . . . . .
H015 H -0.0640 0.3994 0.8374 0.027 Uiso 1 1 calc R . . . .
C016 C 0.6080(3) 0.9416(2) 0.72699(13) 0.0296(6) Uani 1 1 d . . . . .
H5BA H 0.5769 0.9925 0.7150 0.036 Uiso 1 1 calc R . . . .
H1CA H 0.5708 0.8757 0.6924 0.036 Uiso 1 1 calc R . . . .
C017 C 0.6034(3) 0.0609(2) 0.59749(13) 0.0321(7) Uani 1 1 d . . . . .
H017 H 0.6222 0.0149 0.5616 0.039 Uiso 1 1 calc R . . . .
C018 C 0.0024(2) 0.6078(2) 0.94779(13) 0.0317(7) Uani 1 1 d . . . . .
H6BA H -0.0516 0.6276 0.9207 0.048 Uiso 1 1 calc GR . . . .
H2CA H -0.0024 0.6385 0.9936 0.048 Uiso 1 1 calc GR . . . .
H3CA H -0.0254 0.5336 0.9371 0.048 Uiso 1 1 calc GR . . . .
C019 C 0.2258(2) 0.6104(2) 0.97715(13) 0.0317(6) Uani 1 1 d . . . . .
H7BA H 0.1976 0.5360 0.9645 0.048 Uiso 1 1 calc GR . . . .
H4CA H 0.2196 0.6384 1.0231 0.048 Uiso 1 1 calc GR . . . .
H5CA H 0.3131 0.6348 0.9702 0.048 Uiso 1 1 calc GR . . . .
O00H O 0.6248(9) 0.3647(7) 0.5933(4) 0.0296(7) Uani 0.252(3) 1 d . . P C 2
C8AA C 0.6449(13) 0.2959(9) 0.5328(6) 0.0416(11) Uani 0.252(3) 1 d . . P C 2
H8AB H 0.6969 0.3365 0.5084 0.050 Uiso 0.252(3) 1 calc R . P C 2
H8AC H 0.6901 0.2518 0.5435 0.050 Uiso 0.252(3) 1 calc R . P C 2
C9AA C 0.764(4) 0.447(3) 0.6347(19) 0.0320(10) Uani 0.252(3) 1 d . . P C 2
H9AB H 0.7906 0.4504 0.6778 0.038 Uiso 0.252(3) 1 calc R . P C 2
C0BA C 0.8323(13) 0.5027(12) 0.6062(7) 0.0563(14) Uani 0.252(3) 1 d . . P C 2
H0BB H 0.8833 0.5447 0.5849 0.068 Uiso 0.252(3) 1 calc R . P C 2
C01Y C 0.5246(17) 0.2332(12) 0.4928(9) 0.0502(13) Uani 0.252(3) 1 d . . P C 2
H8BA H 0.5367 0.1774 0.4585 0.075 Uiso 0.252(3) 1 calc GR . P C 2
H6CA H 0.4898 0.2748 0.4732 0.075 Uiso 0.252(3) 1 calc GR . P C 2
H7CA H 0.4665 0.2053 0.5199 0.075 Uiso 0.252(3) 1 calc GR . P C 2
O00F O 0.6515(15) 0.8331(12) 0.8996(8) 0.0310(7) Uani 0.141(3) 1 d . . P B 2
C1BA C 0.776(3) 0.880(3) 0.9126(17) 0.0374(9) Uani 0.141(3) 1 d . . P B 2
H1BB H 0.7920 0.9544 0.9285 0.045 Uiso 0.141(3) 1 calc R . P B 2
H1BC H 0.8121 0.8645 0.8717 0.045 Uiso 0.141(3) 1 calc R . P B 2
C2BA C 0.630(3) 0.800(2) 0.9520(14) 0.0492(11) Uani 0.141(3) 1 d . . P B 2
H2BB H 0.5872 0.7261 0.9380 0.059 Uiso 0.141(3) 1 calc R . P B 2
H2BC H 0.5775 0.8349 0.9784 0.059 Uiso 0.141(3) 1 calc R . P B 2
C3BA C 0.763(2) 0.827(2) 0.9925(13) 0.0435(10) Uani 0.141(3) 1 d . . P B 2
H3BB H 0.7740 0.8839 1.0329 0.052 Uiso 0.141(3) 1 calc R . P B 2
H3BC H 0.7695 0.7676 1.0046 0.052 Uiso 0.141(3) 1 calc R . P B 2
C4BA C 0.842(2) 0.8506(19) 0.9615(12) 0.0514(11) Uani 0.141(3) 1 d . . P B 2
H4BB H 0.8721 0.7929 0.9405 0.062 Uiso 0.141(3) 1 calc R . P B 2
H4BC H 0.9143 0.9085 0.9883 0.062 Uiso 0.141(3) 1 calc R . P B 2
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'
Fe Fe 0.3463 0.8444 '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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
Fe02 Fe01 Na07 65.79(2) . . ?
N00A Fe01 Fe02 48.58(6) . . ?
N00A Fe01 Na07 107.02(6) . . ?
N00D Fe01 Fe02 134.15(7) . . ?
N00D Fe01 Na07 78.86(7) . . ?
N00D Fe01 N00A 173.18(8) . . ?
N00F Fe01 Fe02 99.26(6) . . ?
N00F Fe01 Na07 59.18(7) . . ?
N00F Fe01 N00A 100.25(8) . . ?
N00F Fe01 N00D 85.68(8) . . ?
Fe01 Fe02 Na07 59.19(2) . . ?
N00A Fe02 Fe01 43.12(5) . . ?
N00A Fe02 Na07 96.34(5) . . ?
N00B Fe02 Fe01 106.40(5) . . ?
N00B Fe02 Na07 55.08(6) . . ?
N00B Fe02 N00A 149.25(7) . . ?
N00C Fe02 Fe01 114.44(6) . . ?
N00C Fe02 Na07 165.61(6) . . ?
N00C Fe02 N00A 83.92(7) . . ?
N00C Fe02 N00B 120.68(8) . . ?
N00C Fe02 N009 135.06(8) . . ?
N009 Fe02 Fe01 91.85(5) . . ?
N009 Fe02 Na07 59.33(6) . . ?
N009 Fe02 N00A 93.67(7) . . ?
N009 Fe02 N00B 81.51(8) . . ?
N00B Si C2AA 106.0(5) . . ?
N00B Si C6AA 113.3(12) . . ?
N00B Si C7AA 117.7(8) . . ?
C2AA Si C6AA 107.2(13) . . ?
C7AA Si C2AA 105.2(9) . . ?
C7AA Si C6AA 106.7(12) . . ?
N00C Si03 C00Z 114.32(11) . . ?
N00C Si03 C012 115.71(11) . . ?
N00C Si03 C013 104.93(10) . . ?
C012 Si03 C00Z 107.39(11) . . ?
C012 Si03 C013 106.26(12) . . ?
C013 Si03 C00Z 107.64(11) . . ?
N00D Si04 C1AA 114.8(10) . . ?
N00D Si04 C01C 106.33(11) . . ?
N00D Si04 C01I 110.4(2) . . ?
N00D Si04 C01J 115.25(13) . . ?
C01C Si04 C1AA 111.6(9) . . ?
C01C Si04 C01I 107.6(2) . . ?
C01C Si04 C01J 105.97(14) . . ?
C01J Si04 C1AA 102.7(7) . . ?
C01J Si04 C01I 110.8(2) . . ?
N00B Si05 C01B 110.9(3) . . ?
N00B Si05 C01G 108.03(15) . . ?
N00B Si05 C01M 115.61(13) . . ?
C01B Si05 C01G 109.0(3) . . ?
C01B Si05 C01M 107.2(2) . . ?
C01G Si05 C01M 105.86(16) . . ?
O00E Na06 C00I 135.16(8) . . ?
O00E Na06 C00J 106.94(8) . . ?
O00E Na06 C00Q 88.55(9) . . ?
O00E Na06 C00W 143.82(9) . . ?
O00E Na06 C00Y 121.08(9) . . ?
O00E Na06 C010 95.08(9) . . ?
O008 Na06 O00E 93.71(8) . . ?
O008 Na06 C00I 128.69(8) . . ?
O008 Na06 C00J 154.45(8) . . ?
O008 Na06 C00Q 142.40(8) . . ?
O008 Na06 C00W 105.70(7) . . ?
O008 Na06 C00Y 98.04(7) . . ?
O008 Na06 C010 113.34(8) . . ?
C00J Na06 C00I 28.28(6) . . ?
C00J Na06 C00W 48.86(7) . . ?
C00Q Na06 C00I 49.88(7) . . ?
C00Q Na06 C00J 28.70(7) . . ?
C00Q Na06 C00W 57.53(7) . . ?
C00Q Na06 C00Y 50.53(8) . . ?
C00Q Na06 C010 29.28(7) . . ?
C00W Na06 C00I 26.53(6) . . ?
C00Y Na06 C00I 48.63(7) . . ?
C00Y Na06 C00J 58.57(7) . . ?
C00Y Na06 C00W 27.50(7) . . ?
C010 Na06 C00I 58.19(7) . . ?
C010 Na06 C00J 51.21(7) . . ?
C010 Na06 C00W 49.34(8) . . ?
C010 Na06 C00Y 28.40(8) . . ?
O00F Na06 O008 99.0(5) . . ?
O00F Na06 C00I 132.4(5) . . ?
O00F Na06 C00J 105.0(5) . . ?
O00F Na06 C00Q 93.5(5) . . ?
O00F Na06 C00W 151.0(5) . . ?
O00F Na06 C00Y 134.4(5) . . ?
O00F Na06 C010 106.7(5) . . ?
Fe01 Na07 Fe02 55.02(2) . . ?
Fe01 Na07 C00M 53.82(5) . . ?
O00G Na07 Fe01 134.58(8) . . ?
O00G Na07 Fe02 159.77(8) . . ?
O00G Na07 N00B 120.50(9) . . ?
O00G Na07 N00F 120.03(9) . . ?
O00G Na07 N009 147.80(10) . . ?
O00G Na07 C00I 110.54(9) . . ?
O00G Na07 C00J 121.98(10) . . ?
O00G Na07 C00K 90.94(9) . . ?
O00G Na07 C00M 82.77(9) . . ?
N00B Na07 Fe01 89.58(5) . . ?
N00B Na07 Fe02 40.11(5) . . ?
N00B Na07 N009 58.89(6) . . ?
N00B Na07 C00I 29.89(6) . . ?
N00B Na07 C00J 52.92(7) . . ?
N00B Na07 C00K 146.21(8) . . ?
N00B Na07 C00M 136.60(7) . . ?
N00F Na07 Fe01 39.73(5) . . ?
N00F Na07 Fe02 78.88(5) . . ?
N00F Na07 N00B 118.99(7) . . ?
N00F Na07 N009 74.11(6) . . ?
N00F Na07 C00I 124.65(7) . . ?
N00F Na07 C00J 99.09(7) . . ?
N00F Na07 C00K 29.47(6) . . ?
N00F Na07 C00M 47.80(6) . . ?
N009 Na07 Fe01 75.74(5) . . ?
N009 Na07 Fe02 38.48(4) . . ?
N009 Na07 C00I 50.74(6) . . ?
N009 Na07 C00J 28.09(6) . . ?
N009 Na07 C00K 101.67(7) . . ?
N009 Na07 C00M 120.81(7) . . ?
C00I Na07 Fe01 111.30(6) . . ?
C00I Na07 Fe02 56.29(5) . . ?
C00I Na07 C00J 30.28(7) . . ?
C00I Na07 C00K 151.98(8) . . ?
C00I Na07 C00M 164.69(7) . . ?
C00J Na07 Fe01 103.14(6) . . ?
C00J Na07 Fe02 55.81(5) . . ?
C00J Na07 C00M 146.88(8) . . ?
C00K Na07 Fe01 57.46(5) . . ?
C00K Na07 Fe02 106.95(6) . . ?
C00K Na07 C00J 122.59(8) . . ?
C00K Na07 C00M 27.36(7) . . ?
C00M Na07 Fe02 108.77(5) . . ?
O00H Na07 Fe01 149.6(2) . . ?
O00H Na07 Fe02 155.0(2) . . ?
O00H Na07 N00B 116.8(2) . . ?
O00H Na07 N00F 123.0(2) . . ?
O00H Na07 N009 129.8(2) . . ?
O00H Na07 C00I 98.9(2) . . ?
O00H Na07 C00J 105.0(2) . . ?
O00H Na07 C00K 96.9(2) . . ?
O00H Na07 C00M 95.8(2) . . ?
C01P O00E Na06 132.3(2) . . ?
C01P O00E C01Q 111.6(3) . . ?
C01Q O00E Na06 115.56(19) . . ?
C01S O00G Na07 121.7(3) . . ?
C01S O00G C01W 113.0(3) . . ?
C01W O00G Na07 118.6(2) . . ?
C01F O008 Na06 132.92(16) . . ?
C01F O008 C016 112.1(2) . . ?
C016 O008 Na06 111.96(14) . . ?
Fe01 N00A Fe02 88.30(8) . . ?
C00P N00A Fe01 114.29(14) . . ?
C00P N00A Fe02 103.35(14) . . ?
C00P N00A C014 115.12(18) . . ?
C014 N00A Fe01 116.34(13) . . ?
C014 N00A Fe02 115.81(14) . . ?
Fe02 N00B Na07 84.81(7) . . ?
Si N00B Fe02 138.2(2) . . ?
Si N00B Na07 113.20(18) . . ?
Si05 N00B Fe02 116.71(11) . . ?
Si05 N00B Na07 122.25(10) . . ?
C00I N00B Fe02 108.54(15) . . ?
C00I N00B Si 111.2(2) . . ?
C00I N00B Si05 129.66(17) . . ?
C00I N00B Na07 81.36(13) . . ?
Si03 N00C Fe02 123.13(11) . . ?
C00R N00C Fe02 108.17(14) . . ?
C00R N00C Si03 128.42(15) . . ?
Si04 N00D Fe01 117.88(10) . . ?
C00M N00D Fe01 110.23(15) . . ?
C00M N00D Si04 127.88(16) . . ?
Fe01 N00F Na07 81.09(7) . . ?
C00K N00F Fe01 112.96(15) . . ?
C00K N00F Na07 82.65(14) . . ?
C00K N00F C00T 120.78(19) . . ?
C00T N00F Fe01 122.21(15) . . ?
C00T N00F Na07 123.76(15) . . ?
Fe02 N009 Na07 82.19(7) . . ?
C00H N009 Fe02 124.42(14) . . ?
C00H N009 Na07 122.26(13) . . ?
C00J N009 Fe02 113.58(15) . . ?
C00J N009 Na07 78.72(12) . . ?
C00J N009 C00H 119.52(19) . . ?
C1 C1AA Si04 102.4(18) . . ?
C2 C1AA Si04 131(2) . . ?
C2 C1AA C1 104(2) . . ?
C0AA C1AA Si04 100.7(16) . . ?
C0AA C1AA C1 110(2) . . ?
C0AA C1AA C2 108(2) . . ?
C1AA C1 H1A 109.5 . . ?
C1AA C1 H1B 109.5 . . ?
C1AA C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1AA C2 H2A 109.5 . . ?
C1AA C2 H2B 109.5 . . ?
C1AA C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N009 C00H H00H 107.9 . . ?
N009 C00H C00L 113.44(18) . . ?
N009 C00H C00U 109.11(18) . . ?
C00L C00H H00H 107.9 . . ?
C00U C00H H00H 107.9 . . ?
C00U C00H C00L 110.51(19) . . ?
Na07 C00I Na06 146.23(10) . . ?
N00B C00I Na06 127.05(14) . . ?
N00B C00I Na07 68.75(12) . . ?
N00B C00I C00J 116.3(2) . . ?
C00J C00I Na06 69.45(12) . . ?
C00J C00I Na07 76.78(13) . . ?
C00W C00I Na06 73.90(14) . . ?
C00W C00I Na07 123.92(16) . . ?
C00W C00I N00B 126.6(2) . . ?
C00W C00I C00J 117.1(2) . . ?
Na07 C00J Na06 155.21(10) . . ?
N009 C00J Na06 118.77(14) . . ?
N009 C00J Na07 73.18(12) . . ?
N009 C00J C00I 114.3(2) . . ?
N009 C00J C00Q 127.0(2) . . ?
C00I C00J Na06 82.27(13) . . ?
C00I C00J Na07 72.93(12) . . ?
C00Q C00J Na06 70.30(13) . . ?
C00Q C00J Na07 121.85(15) . . ?
C00Q C00J C00I 118.7(2) . . ?
N00F C00K Na07 67.87(13) . . ?
N00F C00K C00M 114.3(2) . . ?
N00F C00K C00S 126.0(2) . . ?
C00M C00K Na07 89.31(14) . . ?
C00S C00K Na07 110.29(15) . . ?
C00S C00K C00M 119.7(2) . . ?
C00H C00L H00A 108.5 . . ?
C00H C00L H00B 108.5 . . ?
H00A C00L H00B 107.5 . . ?
C00T C00L C00H 115.16(19) . . ?
C00T C00L H00A 108.5 . . ?
C00T C00L H00B 108.5 . . ?
N00D C00M Na07 82.02(13) . . ?
N00D C00M C00K 116.8(2) . . ?
C00K C00M Na07 63.33(13) . . ?
C01A C00M Na07 123.40(18) . . ?
C01A C00M N00D 125.5(2) . . ?
C01A C00M C00K 117.7(2) . . ?
C00O C00N H00N 120.4 . . ?
C00V C00N H00N 120.4 . . ?
C00V C00N C00O 119.2(2) . . ?
C00N C00O H00O 119.4 . . ?
C00N C00O C00P 121.2(2) . . ?
C00P C00O H00O 119.4 . . ?
C00O C00P N00A 121.5(2) . . ?
C00O C00P C00R 120.2(2) . . ?
C00R C00P N00A 118.2(2) . . ?
Na06 C00Q H00Q 114.6 . . ?
C00J C00Q Na06 81.00(13) . . ?
C00J C00Q H00Q 119.2 . . ?
C010 C00Q Na06 75.59(14) . . ?
C010 C00Q C00J 121.7(2) . . ?
C010 C00Q H00Q 119.2 . . ?
N00C C00R C00P 118.1(2) . . ?
N00C C00R C015 125.2(2) . . ?
C015 C00R C00P 116.7(2) . . ?
C00K C00S H00S 119.7 . . ?
C00X C00S C00K 120.6(2) . . ?
C00X C00S H00S 119.7 . . ?
N00F C00T C00L 115.8(2) . . ?
N00F C00T H00T 107.6 . . ?
N00F C00T C011 108.28(19) . . ?
C00L C00T H00T 107.6 . . ?
C011 C00T C00L 109.77(19) . . ?
C011 C00T H00T 107.6 . . ?
C00H C00U H00C 108.7 . . ?
C00H C00U H00D 108.7 . . ?
H00C C00U H00D 107.6 . . ?
C014 C00U C00H 114.32(18) . . ?
C014 C00U H00C 108.7 . . ?
C014 C00U H00D 108.7 . . ?
C00N C00V H00V 119.7 . . ?
C00N C00V C015 120.6(2) . . ?
C015 C00V H00V 119.7 . . ?
Na06 C00W H00W 121.6 . . ?
C00I C00W Na06 79.57(14) . . ?
C00I C00W H00W 118.6 . . ?
C00I C00W C00Y 122.7(2) . . ?
C00Y C00W Na06 71.27(14) . . ?
C00Y C00W H00W 118.6 . . ?
C00S C00X H00X 119.8 . . ?
C017 C00X C00S 120.5(2) . . ?
C017 C00X H00X 119.8 . . ?
Na06 C00Y H00Y 117.9 . . ?
C00W C00Y Na06 81.23(14) . . ?
C00W C00Y H00Y 119.9 . . ?
C010 C00Y Na06 71.68(14) . . ?
C010 C00Y C00W 120.1(2) . . ?
C010 C00Y H00Y 119.9 . . ?
C01D C00Z Si03 109.60(18) . . ?
C018 C00Z Si03 112.38(17) . . ?
C018 C00Z C01D 107.8(2) . . ?
C019 C00Z Si03 109.52(16) . . ?
C019 C00Z C01D 108.7(2) . . ?
C019 C00Z C018 108.8(2) . . ?
C00M C01A H01A 119.1 . . ?
C00M C01A C017 121.7(3) . . ?
C017 C01A H01A 119.1 . . ?
Si05 C01B H01B 109.5 . . ?
Si05 C01B H01C 109.5 . . ?
Si05 C01B H01D 109.5 . . ?
H01B C01B H01C 109.5 . . ?
H01B C01B H01D 109.5 . . ?
H01C C01B H01D 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
C01M C01E H01E 109.5 . . ?
C01M C01E H01F 109.5 . . ?
C01M C01E H01G 109.5 . . ?
Si04 C01C H01H 109.5 . . ?
Si04 C01C H01I 109.5 . . ?
Si04 C01C H01J 109.5 . . ?
H01H C01C H01I 109.5 . . ?
H01H C01C H01J 109.5 . . ?
H01I C01C H01J 109.5 . . ?
C00Z C01D H01K 109.5 . . ?
C00Z C01D H01L 109.5 . . ?
C00Z C01D H01M 109.5 . . ?
H01K C01D H01L 109.5 . . ?
H01K C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
O008 C01F H01N 109.9 . . ?
O008 C01F H01O 109.9 . . ?
O008 C01F C01N 108.9(2) . . ?
H01N C01F H01O 108.3 . . ?
C01N C01F H01N 109.9 . . ?
C01N C01F H01O 109.9 . . ?
Si05 C01G H01P 109.5 . . ?
Si05 C01G H01Q 109.5 . . ?
Si05 C01G H01R 109.5 . . ?
H01P C01G H01Q 109.5 . . ?
H01P C01G H01R 109.5 . . ?
H01Q C01G H01R 109.5 . . ?
H01S C01H H01T 109.5 . . ?
H01S C01H H01U 109.5 . . ?
H01T C01H H01U 109.5 . . ?
C016 C01H H01S 109.5 . . ?
C016 C01H H01T 109.5 . . ?
C016 C01H H01U 109.5 . . ?
C01R C01I Si04 106.5(5) . . ?
C01Z C01I Si04 112.3(5) . . ?
C01Z C01I C01R 110.5(5) . . ?
C01Z C01I C01V 107.5(5) . . ?
C01V C01I Si04 112.2(4) . . ?
C01V C01I C01R 107.7(5) . . ?
C01I C01R H01V 109.5 . . ?
C01I C01R H01W 109.5 . . ?
C01I C01R H01X 109.5 . . ?
H01V C01R H01W 109.5 . . ?
H01V C01R H01X 109.5 . . ?
H01W C01R H01X 109.5 . . ?
C01I C01Z H01Y 109.5 . . ?
C01I C01Z H 109.5 . . ?
C01I C01Z HA 109.5 . . ?
H01Y C01Z H 109.5 . . ?
H01Y C01Z HA 109.5 . . ?
H C01Z HA 109.5 . . ?
C01I C01V H01Z 109.5 . . ?
C01I C01V HB 109.5 . . ?
C01I C01V HC 109.5 . . ?
H01Z C01V HB 109.5 . . ?
H01Z C01V HC 109.5 . . ?
HB C01V HC 109.5 . . ?
Si04 C01J H01 109.5 . . ?
Si04 C01J HD 109.5 . . ?
Si04 C01J HE 109.5 . . ?
H01 C01J HD 109.5 . . ?
H01 C01J HE 109.5 . . ?
HD C01J HE 109.5 . . ?
H1AA C01K HF 109.5 . . ?
H1AA C01K HG 109.5 . . ?
HF C01K HG 109.5 . . ?
C01P C01K H1AA 109.5 . . ?
C01P C01K HF 109.5 . . ?
C01P C01K HG 109.5 . . ?
H2AA C01L HH 109.5 . . ?
H2AA C01L HI 109.5 . . ?
HH C01L HI 109.5 . . ?
C01W C01L H2AA 109.5 . . ?
C01W C01L HH 109.5 . . ?
C01W C01L HI 109.5 . . ?
C01E C01M Si05 112.2(2) . . ?
C01E C01M C01O 109.1(3) . . ?
C01E C01M C01T 107.9(3) . . ?
C01O C01M Si05 110.3(2) . . ?
C01O C01M C01T 108.1(3) . . ?
C01T C01M Si05 109.1(2) . . ?
C01F C01N H3AA 109.5 . . ?
C01F C01N HJ 109.5 . . ?
C01F C01N HK 109.5 . . ?
H3AA C01N HJ 109.5 . . ?
H3AA C01N HK 109.5 . . ?
HJ C01N HK 109.5 . . ?
C01M C01O H4AA 109.5 . . ?
C01M C01O HL 109.5 . . ?
C01M C01O HM 109.5 . . ?
H4AA C01O HL 109.5 . . ?
H4AA C01O HM 109.5 . . ?
HL C01O HM 109.5 . . ?
O00E C01P C01K 108.6(4) . . ?
O00E C01P H5AA 110.0 . . ?
O00E C01P HN 110.0 . . ?
C01K C01P H5AA 110.0 . . ?
C01K C01P HN 110.0 . . ?
H5AA C01P HN 108.3 . . ?
O00E C01Q H6AA 108.6 . . ?
O00E C01Q HO 108.6 . . ?
O00E C01Q C01U 114.7(3) . . ?
H6AA C01Q HO 107.6 . . ?
C01U C01Q H6AA 108.6 . . ?
C01U C01Q HO 108.6 . . ?
O00G C01S H7AA 109.2 . . ?
O00G C01S HP 109.2 . . ?
O00G C01S C01X 112.1(4) . . ?
H7AA C01S HP 107.9 . . ?
C01X C01S H7AA 109.2 . . ?
C01X C01S HP 109.2 . . ?
C01M C01T H8AA 109.5 . . ?
C01M C01T HQ 109.5 . . ?
C01M C01T HR 109.5 . . ?
H8AA C01T HQ 109.5 . . ?
H8AA C01T HR 109.5 . . ?
HQ C01T HR 109.5 . . ?
C01Q C01U H9AA 109.5 . . ?
C01Q C01U HS 109.5 . . ?
C01Q C01U HT 109.5 . . ?
H9AA C01U HS 109.5 . . ?
H9AA C01U HT 109.5 . . ?
HS C01U HT 109.5 . . ?
O00G C01W C01L 106.4(8) . . ?
O00G C01W H0BA 110.4 . . ?
O00G C01W HU 110.4 . . ?
C01L C01W H0BA 110.4 . . ?
C01L C01W HU 110.4 . . ?
H0BA C01W HU 108.6 . . ?
C01S C01X H1BA 109.5 . . ?
C01S C01X HV 109.5 . . ?
C01S C01X HW 109.5 . . ?
H1BA C01X HV 109.5 . . ?
H1BA C01X HW 109.5 . . ?
HV C01X HW 109.5 . . ?
C3AA C2AA Si 110.1(10) . . ?
C4AA C2AA Si 107.0(9) . . ?
C4AA C2AA C3AA 107.3(11) . . ?
C5AA C2AA Si 114.5(11) . . ?
C5AA C2AA C3AA 105.6(13) . . ?
C5AA C2AA C4AA 112.2(14) . . ?
C2AA C3AA H3AB 109.5 . . ?
C2AA C3AA H3AC 109.5 . . ?
C2AA C3AA H3AD 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
H3AB C3AA H3AD 109.5 . . ?
H3AC C3AA H3AD 109.5 . . ?
C2AA C4AA H4AB 109.5 . . ?
C2AA C4AA H4AC 109.5 . . ?
C2AA C4AA H4AD 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
H4AB C4AA H4AD 109.5 . . ?
H4AC C4AA H4AD 109.5 . . ?
C2AA C5AA H5AB 109.5 . . ?
C2AA C5AA H5AC 109.5 . . ?
C2AA C5AA H5AD 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
H5AB C5AA H5AD 109.5 . . ?
H5AC C5AA H5AD 109.5 . . ?
Si C6AA H6AB 109.5 . . ?
Si C6AA H6AC 109.5 . . ?
Si C6AA H6AD 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
H6AB C6AA H6AD 109.5 . . ?
H6AC C6AA H6AD 109.5 . . ?
Si C7AA H7AB 109.5 . . ?
Si C7AA H7AC 109.5 . . ?
Si C7AA H7AD 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
H7AB C7AA H7AD 109.5 . . ?
H7AC C7AA H7AD 109.5 . . ?
Na06 C010 H010 115.4 . . ?
C00Q C010 Na06 75.13(14) . . ?
C00Q C010 H010 120.2 . . ?
C00Y C010 Na06 79.92(15) . . ?
C00Y C010 C00Q 119.5(2) . . ?
C00Y C010 H010 120.2 . . ?
C00T C011 H2BA 108.7 . . ?
C00T C011 HX 108.7 . . ?
H2BA C011 HX 107.6 . . ?
C014 C011 C00T 114.2(2) . . ?
C014 C011 H2BA 108.7 . . ?
C014 C011 HX 108.7 . . ?
Si03 C012 H3BA 109.5 . . ?
Si03 C012 HY 109.5 . . ?
Si03 C012 HZ 109.5 . . ?
H3BA C012 HY 109.5 . . ?
H3BA C012 HZ 109.5 . . ?
HY C012 HZ 109.5 . . ?
Si03 C013 H4BA 109.5 . . ?
Si03 C013 H9BA 109.5 . . ?
Si03 C013 H0CA 109.5 . . ?
H4BA C013 H9BA 109.5 . . ?
H4BA C013 H0CA 109.5 . . ?
H9BA C013 H0CA 109.5 . . ?
N00A C014 C00U 113.82(19) . . ?
N00A C014 C011 114.15(18) . . ?
N00A C014 H014 107.0 . . ?
C00U C014 H014 107.0 . . ?
C011 C014 C00U 107.47(19) . . ?
C011 C014 H014 107.0 . . ?
C00R C015 H015 119.0 . . ?
C00V C015 C00R 122.0(2) . . ?
C00V C015 H015 119.0 . . ?
O008 C016 C01H 112.9(2) . . ?
O008 C016 H5BA 109.0 . . ?
O008 C016 H1CA 109.0 . . ?
C01H C016 H5BA 109.0 . . ?
C01H C016 H1CA 109.0 . . ?
H5BA C016 H1CA 107.8 . . ?
C00X C017 C01A 119.8(2) . . ?
C00X C017 H017 120.1 . . ?
C01A C017 H017 120.1 . . ?
C00Z C018 H6BA 109.5 . . ?
C00Z C018 H2CA 109.5 . . ?
C00Z C018 H3CA 109.5 . . ?
H6BA C018 H2CA 109.5 . . ?
H6BA C018 H3CA 109.5 . . ?
H2CA C018 H3CA 109.5 . . ?
C00Z C019 H7BA 109.5 . . ?
C00Z C019 H4CA 109.5 . . ?
C00Z C019 H5CA 109.5 . . ?
H7BA C019 H4CA 109.5 . . ?
H7BA C019 H5CA 109.5 . . ?
H4CA C019 H5CA 109.5 . . ?
C8AA O00H Na07 138.9(8) . . ?
C8AA O00H C9AA 109.5(17) . . ?
C9AA O00H Na07 104.3(15) . . ?
O00H C8AA H8AB 109.7 . . ?
O00H C8AA H8AC 109.7 . . ?
H8AB C8AA H8AC 108.2 . . ?
C01Y C8AA O00H 110.0(12) . . ?
C01Y C8AA H8AB 109.7 . . ?
C01Y C8AA H8AC 109.7 . . ?
O00H C9AA H9AB 121.1 . . ?
C0BA C9AA O00H 118(3) . . ?
C0BA C9AA H9AB 121.1 . . ?
C9AA C0BA H0BB 180.0 . . ?
C8AA C01Y H8BA 109.5 . . ?
C8AA C01Y H6CA 109.5 . . ?
C8AA C01Y H7CA 109.5 . . ?
H8BA C01Y H6CA 109.5 . . ?
H8BA C01Y H7CA 109.5 . . ?
H6CA C01Y H7CA 109.5 . . ?
C1BA O00F Na06 117(2) . . ?
C1BA O00F C2BA 101(3) . . ?
C2BA O00F Na06 134.3(18) . . ?
O00F C1BA H1BB 108.7 . . ?
O00F C1BA H1BC 108.7 . . ?
O00F C1BA C4BA 114(3) . . ?
H1BB C1BA H1BC 107.6 . . ?
C4BA C1BA H1BB 108.7 . . ?
C4BA C1BA H1BC 108.7 . . ?
O00F C2BA H2BB 110.4 . . ?
O00F C2BA H2BC 110.4 . . ?
O00F C2BA C3BA 106(3) . . ?
H2BB C2BA H2BC 108.6 . . ?
C3BA C2BA H2BB 110.4 . . ?
C3BA C2BA H2BC 110.4 . . ?
C2BA C3BA H3BB 109.7 . . ?
C2BA C3BA H3BC 109.7 . . ?
H3BB C3BA H3BC 108.2 . . ?
C4BA C3BA C2BA 110(3) . . ?
C4BA C3BA H3BB 109.7 . . ?
C4BA C3BA H3BC 109.7 . . ?
C1BA C4BA H4BB 111.3 . . ?
C1BA C4BA H4BC 111.3 . . ?
C3BA C4BA C1BA 102(3) . . ?
C3BA C4BA H4BB 111.3 . . ?
C3BA C4BA H4BC 111.3 . . ?
H4BB C4BA H4BC 109.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 Fe02 2.8584(8) . ?
Fe01 Na07 2.9966(11) . ?
Fe01 N00A 1.9548(19) . ?
Fe01 N00D 1.9447(19) . ?
Fe01 N00F 1.939(2) . ?
Fe02 Na07 3.1820(11) . ?
Fe02 N00A 2.144(2) . ?
Fe02 N00B 2.058(2) . ?
Fe02 N00C 1.9913(19) . ?
Fe02 N009 1.9986(19) . ?
Si N00B 1.771(5) . ?
Si C2AA 1.904(14) . ?
Si C6AA 1.94(4) . ?
Si C7AA 1.87(2) . ?
Si03 N00C 1.713(2) . ?
Si03 C00Z 1.914(3) . ?
Si03 C012 1.881(3) . ?
Si03 C013 1.885(2) . ?
Si04 N00D 1.722(2) . ?
Si04 C1AA 1.92(3) . ?
Si04 C01C 1.871(3) . ?
Si04 C01I 1.906(8) . ?
Si04 C01J 1.877(3) . ?
Si05 N00B 1.746(2) . ?
Si05 C01B 1.870(9) . ?
Si05 C01G 1.880(4) . ?
Si05 C01M 1.905(3) . ?
Na06 O00E 2.418(3) . ?
Na06 O008 2.3056(19) . ?
Na06 C00I 3.067(2) . ?
Na06 C00J 2.898(2) . ?
Na06 C00Q 2.762(2) . ?
Na06 C00W 2.996(3) . ?
Na06 C00Y 2.871(3) . ?
Na06 C010 2.768(3) . ?
Na06 O00F 2.022(16) . ?
Na07 O00G 2.325(3) . ?
Na07 N00B 2.620(2) . ?
Na07 N00F 2.605(2) . ?
Na07 N009 2.763(2) . ?
Na07 C00I 2.779(3) . ?
Na07 C00J 2.830(2) . ?
Na07 C00K 2.789(2) . ?
Na07 C00M 3.121(3) . ?
Na07 O00H 2.268(10) . ?
O00E C01P 1.426(5) . ?
O00E C01Q 1.434(4) . ?
O00G C01S 1.431(5) . ?
O00G C01W 1.439(5) . ?
O008 C01F 1.431(3) . ?
O008 C016 1.436(3) . ?
N00A C00P 1.434(3) . ?
N00A C014 1.505(3) . ?
N00B C00I 1.401(3) . ?
N00C C00R 1.393(3) . ?
N00D C00M 1.413(3) . ?
N00F C00K 1.384(3) . ?
N00F C00T 1.466(3) . ?
N009 C00H 1.457(3) . ?
N009 C00J 1.359(3) . ?
C1AA C1 1.57(2) . ?
C1AA C2 1.54(2) . ?
C1AA C0AA 1.533(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C00H H00H 0.9800 . ?
C00H C00L 1.539(3) . ?
C00H C00U 1.535(3) . ?
C00I C00J 1.466(3) . ?
C00I C00W 1.393(3) . ?
C00J C00Q 1.409(3) . ?
C00K C00M 1.435(3) . ?
C00K C00S 1.398(3) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00L C00T 1.538(3) . ?
C00M C01A 1.394(3) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.388(3) . ?
C00N C00V 1.379(4) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.391(3) . ?
C00P C00R 1.430(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.398(3) . ?
C00R C015 1.401(3) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.388(3) . ?
C00T H00T 0.9800 . ?
C00T C011 1.533(3) . ?
C00U H00C 0.9700 . ?
C00U H00D 0.9700 . ?
C00U C014 1.534(3) . ?
C00V H00V 0.9300 . ?
C00V C015 1.386(3) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.400(4) . ?
C00X H00X 0.9300 . ?
C00X C017 1.375(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.387(4) . ?
C00Z C01D 1.542(3) . ?
C00Z C018 1.540(3) . ?
C00Z C019 1.533(4) . ?
C01A H01A 0.9300 . ?
C01A C017 1.399(4) . ?
C01B H01B 0.9600 . ?
C01B H01C 0.9600 . ?
C01B H01D 0.9600 . ?
C01E H01E 0.9600 . ?
C01E H01F 0.9600 . ?
C01E H01G 0.9600 . ?
C01E C01M 1.537(6) . ?
C01C H01H 0.9600 . ?
C01C H01I 0.9600 . ?
C01C H01J 0.9600 . ?
C01D H01K 0.9600 . ?
C01D H01L 0.9600 . ?
C01D H01M 0.9600 . ?
C01F H01N 0.9700 . ?
C01F H01O 0.9700 . ?
C01F C01N 1.492(4) . ?
C01G H01P 0.9600 . ?
C01G H01Q 0.9600 . ?
C01G H01R 0.9600 . ?
C01H H01S 0.9600 . ?
C01H H01T 0.9600 . ?
C01H H01U 0.9600 . ?
C01H C016 1.507(4) . ?
C01I C01R 1.552(8) . ?
C01I C01Z 1.529(8) . ?
C01I C01V 1.537(6) . ?
C01R H01V 0.9600 . ?
C01R H01W 0.9600 . ?
C01R H01X 0.9600 . ?
C01Z H01Y 0.9600 . ?
C01Z H 0.9600 . ?
C01Z HA 0.9600 . ?
C01V H01Z 0.9600 . ?
C01V HB 0.9600 . ?
C01V HC 0.9600 . ?
C01J H01 0.9600 . ?
C01J HD 0.9600 . ?
C01J HE 0.9600 . ?
C01K H1AA 0.9600 . ?
C01K HF 0.9600 . ?
C01K HG 0.9600 . ?
C01K C01P 1.464(5) . ?
C01L H2AA 0.9600 . ?
C01L HH 0.9600 . ?
C01L HI 0.9600 . ?
C01L C01W 1.440(16) . ?
C01M C01O 1.537(4) . ?
C01M C01T 1.545(5) . ?
C01N H3AA 0.9600 . ?
C01N HJ 0.9600 . ?
C01N HK 0.9600 . ?
C01O H4AA 0.9600 . ?
C01O HL 0.9600 . ?
C01O HM 0.9600 . ?
C01P H5AA 0.9700 . ?
C01P HN 0.9700 . ?
C01Q H6AA 0.9700 . ?
C01Q HO 0.9700 . ?
C01Q C01U 1.506(5) . ?
C01S H7AA 0.9700 . ?
C01S HP 0.9700 . ?
C01S C01X 1.525(6) . ?
C01T H8AA 0.9600 . ?
C01T HQ 0.9600 . ?
C01T HR 0.9600 . ?
C01U H9AA 0.9600 . ?
C01U HS 0.9600 . ?
C01U HT 0.9600 . ?
C01W H0BA 0.9700 . ?
C01W HU 0.9700 . ?
C01X H1BA 0.9600 . ?
C01X HV 0.9600 . ?
C01X HW 0.9600 . ?
C2AA C3AA 1.570(19) . ?
C2AA C4AA 1.550(19) . ?
C2AA C5AA 1.49(2) . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C3AA H3AD 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C4AA H4AD 0.9600 . ?
C5AA H5AB 0.9600 . ?
C5AA H5AC 0.9600 . ?
C5AA H5AD 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C6AA H6AD 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
C7AA H7AD 0.9600 . ?
C010 H010 0.9300 . ?
C011 H2BA 0.9700 . ?
C011 HX 0.9700 . ?
C011 C014 1.532(3) . ?
C012 H3BA 0.9600 . ?
C012 HY 0.9600 . ?
C012 HZ 0.9600 . ?
C013 H4BA 0.9600 . ?
C013 H9BA 0.9600 . ?
C013 H0CA 0.9600 . ?
C014 H014 0.9800 . ?
C015 H015 0.9300 . ?
C016 H5BA 0.9700 . ?
C016 H1CA 0.9700 . ?
C017 H017 0.9300 . ?
C018 H6BA 0.9600 . ?
C018 H2CA 0.9600 . ?
C018 H3CA 0.9600 . ?
C019 H7BA 0.9600 . ?
C019 H4CA 0.9600 . ?
C019 H5CA 0.9600 . ?
O00H C8AA 1.451(15) . ?
O00H C9AA 1.65(4) . ?
C8AA H8AB 0.9700 . ?
C8AA H8AC 0.9700 . ?
C8AA C01Y 1.43(2) . ?
C9AA H9AB 0.9300 . ?
C9AA C0BA 1.24(4) . ?
C0BA H0BB 0.9300 . ?
C01Y H8BA 0.9600 . ?
C01Y H6CA 0.9600 . ?
C01Y H7CA 0.9600 . ?
O00F C1BA 1.32(3) . ?
O00F C2BA 1.33(3) . ?
C1BA H1BB 0.9700 . ?
C1BA H1BC 0.9700 . ?
C1BA C4BA 1.46(4) . ?
C2BA H2BB 0.9700 . ?
C2BA H2BC 0.9700 . ?
C2BA C3BA 1.55(4) . ?
C3BA H3BB 0.9700 . ?
C3BA H3BC 0.9700 . ?
C3BA C4BA 1.15(3) . ?
C4BA H4BB 0.9700 . ?
C4BA H4BC 0.9700 . ?
