#------------------------------------------------------------------------------
#$Date: 2020-12-19 05:31:10 +0200 (Sat, 19 Dec 2020) $
#$Revision: 259999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706132.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_7706132
loop_
_publ_author_name
'Kobylarczyk, Jedrzej'
'Liberka, Michal'
'Stanek, Jan J.'
'Sieklucka, Barbara'
'Podgajny, Robert'
_publ_section_title
;
 Tuning of the phase transition between site selective SCO and
 intermetallic ET in trimetallic magnetic cyanido-bridged clusters.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17321
_journal_page_last               17330
_journal_paper_doi               10.1039/d0dt03340e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re5 W1, 10(C H3 O H)'
_chemical_formula_sum            'C82 H136 Fe9 N48 O34 Re4 W2'
_chemical_formula_weight         3953.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.7382(11)
_cell_length_b                   18.9574(7)
_cell_length_c                   32.1517(12)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.47
_cell_volume                     15969.6(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0852
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.397
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.312
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0876 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.7645. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             7672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14106
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0451
_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)+(0.0431P)²+214.9948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10436
_reflns_number_total             14106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03340e2.cif
_cod_data_source_block           2LT
_cod_database_code               7706132
_shelx_shelxl_version_number     2018/3
_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   0.593
_shelx_estimated_absorpt_t_min   0.318
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Shared sites
{Re2, W2}
{Re1, W1}
{Re3, W3}
3. Restrained distances
 C4S-O4S
 1.4 with sigma of 0.02
 O4M-C4N
 1.4 with sigma of 0.02
 O4M-H4MA
 0.85 with sigma of 0.01
 C8S-O8S
 1.4 with sigma of 0.02
 C4M-O4M
 1.42 with sigma of 0.01
 C9S-O9S
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 H4M-O4M
 0.84 with sigma of 0.02
 C13S-O13S
 1.4 with sigma of 0.02
 O9M-C9N
 1.4 with sigma of 0.02
 C9M-O9M
 1.4 with sigma of 0.02
 O12S-C12S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 C2SB-O2S
 1.4 with sigma of 0.02
 C2SA-O2S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O8M-H8M
 0.85 with sigma of 0.01
 O9M-H9MA
 0.85 with sigma of 0.01
 O9M-H9M
 0.85 with sigma of 0.01
 O6M-H6M
 0.85 with sigma of 0.01
 O5M-H5M
 0.85 with sigma of 0.01
 O12M-H12M
 0.87 with sigma of 0.01
 O7M-H7M
 0.87 with sigma of 0.01
 H12A-O12M
 0.84 with sigma of 0.02
 H7MA-O7M
 0.84 with sigma of 0.02
 C12N-O12M
 1.42 with sigma of 0.01
 C4N-H4MA
 1.894104 with sigma of 0.02
 Fe3-H4MA
 2.73971 with sigma of 0.02
 H4M-C4M
 1.86 with sigma of 0.04
 C10M-H10M
 1.903513 with sigma of 0.02
 Fe5-H10M
 2.690873 with sigma of 0.02
 C11M-H11M
 1.873632 with sigma of 0.02
 Fe5-H11M
 2.728945 with sigma of 0.02
 C3M-H3M
 1.885775 with sigma of 0.02
 Fe2-H3M
 2.687549 with sigma of 0.02
 C2M-H2M
 1.947626 with sigma of 0.02
 Fe2-H2M
 2.768706 with sigma of 0.02
 C1M-H1M
 1.900063 with sigma of 0.02
 Fe2-H1M
 2.736806 with sigma of 0.02
 C8M-H8M
 1.881479 with sigma of 0.02
 C9M-H9MA
 1.904114 with sigma of 0.02
 C9N-H9M
 1.904665 with sigma of 0.02
 C6M-H6M
 1.876474 with sigma of 0.02
 C12M-H12M
 1.899358 with sigma of 0.02
 Fe5-H12M
 2.69495 with sigma of 0.02
 C7M-H7M
 1.940082 with sigma of 0.02
 Fe4-H8M
 2.699578 with sigma of 0.02
 Fe4-H9MA
 2.786874 with sigma of 0.02
 Fe4-H9M
 2.633951 with sigma of 0.02
 Fe4-H7M
 2.766293 with sigma of 0.02
 Fe3-H6M
 2.66175 with sigma of 0.02
 Fe3-H5M
 2.681262 with sigma of 0.02
 Fe4-H7MA
 2.76 with sigma of 0.04
 Fe3-H4M
 2.76 with sigma of 0.04
 H7MA-C7N
 1.87 with sigma of 0.04
4. Rigid bond restraints
 O5M, C5M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O9M \\sim C9M \\sim C9N: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 3A
O7M \\sim C7N: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
Uanis(C4M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(O5M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C12N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C12M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(Re2) = Uanis(W2)
Uanis(Re1) = Uanis(W1)
Uanis(Re3) = Uanis(W3)
6. Others
 Fixed Sof: Re1(0.66667) Re2(0.66667) Re3(0.66667) W1(0.33333) W2(0.33333)
 W3(0.33333) H4MA(0.5) H7M(0.55) H9M(0.5) H9MA(0.5) H12M(0.5) C4M(0.5)
 H4MB(0.5) H4MC(0.5) H4MD(0.5) H4M(0.5) H7MA(0.45) H12A(0.5) C7M(0.55)
 H7MB(0.55) H7MC(0.55) H7MD(0.55) C9M(0.5) H9MB(0.5) H9MC(0.5) H9MD(0.5)
 C12M(0.5) H12B(0.5) H12C(0.5) H12D(0.5) C4N(0.5) H4NA(0.5) H4NB(0.5) H4NC(0.5)
 C7N(0.45) H7NA(0.45) H7NB(0.45) H7NC(0.45) C9N(0.5) H9NA(0.5) H9NB(0.5)
 H9NC(0.5) C12N(0.5) H12E(0.5) H12F(0.5) H12G(0.5) O1S(0.75) C1SA(0.5)
 C1SB(0.25) O2S(0.5) C2SA(0.25) C2SB(0.25) O3S(0.25) C3S(0.25) O4S(0.5)
 C4S(0.5) O5S(0.25) C5S(0.25) O6S(0.5) C6S(0.5) O7S(0.25) C7S(0.25) O8S(0.25)
 C8S(0.25) O9S(0.25) C9S(0.25) O10S(0.5) C10S(0.5) O11S(0.25) C11S(0.25)
 O12S(0.25) C12S(0.25) O13S(0.5) C13S(0.5)
7.a Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), C4M(H4MB,H4MC,
 H4MD), C5M(H5MA,H5MB,H5MC), C6M(H6MA,H6MB,H6MC), C7M(H7MB,H7MC,H7MD), C8M(H8MA,
 H8MB,H8MC), C9M(H9MB,H9MC,H9MD), C10M(H10A,H10B,H10C), C11M(H11A,H11B,H11C),
 C12M(H12B,H12C,H12D), C4N(H4NA,H4NB,H4NC), C7N(H7NA,H7NB,H7NC), C9N(H9NA,H9NB,
 H9NC), C12N(H12E,H12F,H12G)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Re1 Re 0.44186(2) 0.44468(2) 0.12626(2) 0.03088(10) Uani 0.6667 1 d . . P A 1
Re2 Re 0.58178(2) 0.82966(2) 0.37848(2) 0.02959(10) Uani 0.6667 1 d . . P B 1
Re3 Re 0.67391(2) 0.65467(2) 0.23568(2) 0.02450(9) Uani 0.6667 1 d . . P C 1
W1 W 0.44186(2) 0.44468(2) 0.12626(2) 0.03088(10) Uani 0.3333 1 d . . P A 2
W2 W 0.58178(2) 0.82966(2) 0.37848(2) 0.02959(10) Uani 0.3333 1 d . . P B 2
W3 W 0.67391(2) 0.65467(2) 0.23568(2) 0.02450(9) Uani 0.3333 1 d . . P C 2
Fe1 Fe 0.500000 0.64261(8) 0.250000 0.0149(3) Uani 1 2 d S T P . .
Fe2 Fe 0.60587(5) 0.91831(7) 0.22998(5) 0.0349(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47322(5) 0.65238(8) 0.43334(4) 0.0425(4) Uani 1 1 d D . . . .
Fe4 Fe 0.71765(5) 0.61830(7) 0.41229(4) 0.0352(3) Uani 1 1 d D . . . .
Fe5 Fe 0.63045(5) 0.38163(6) 0.24797(4) 0.0300(3) Uani 1 1 d D . . . .
O1M O 0.5831(3) 1.0248(4) 0.2302(3) 0.059(2) Uani 1 1 d D . . . .
H1M H 0.5976(19) 1.054(2) 0.2520(18) 0.089 Uiso 1 1 d D U . . .
O2M O 0.6208(3) 0.9430(4) 0.1716(3) 0.055(2) Uani 1 1 d D . . . .
H2M H 0.629(4) 0.9827(19) 0.1644(19) 0.082 Uiso 1 1 d D U . . .
O3M O 0.6788(2) 0.9534(4) 0.2740(3) 0.056(2) Uani 1 1 d D . . . .
H3M H 0.690(2) 0.995(2) 0.274(3) 0.084 Uiso 1 1 d D U . . .
O4M O 0.4342(3) 0.5802(5) 0.4590(3) 0.070(3) Uani 1 1 d D . . . .
H4MA H 0.420(6) 0.591(3) 0.477(5) 0.105 Uiso 0.5 1 d D U P D 2
O5M O 0.4340(3) 0.7341(5) 0.4510(3) 0.076(3) Uani 1 1 d D U . . .
H5M H 0.448(2) 0.773(3) 0.462(5) 0.114 Uiso 1 1 d D U . . .
O6M O 0.5288(3) 0.6566(5) 0.5008(2) 0.063(2) Uani 1 1 d D . . . .
H6M H 0.5244(18) 0.637(6) 0.5229(9) 0.094 Uiso 1 1 d D U . . .
O7M O 0.7299(3) 0.6189(4) 0.4824(2) 0.057(2) Uani 1 1 d D U . . .
H7M H 0.7578(15) 0.608(9) 0.5061(9) 0.086 Uiso 0.55 1 d D U P E 1
O8M O 0.7800(2) 0.6884(5) 0.4286(2) 0.057(2) Uani 1 1 d D . . . .
H8M H 0.807(2) 0.687(4) 0.4534(19) 0.086 Uiso 1 1 d D U . . .
O9M O 0.7692(3) 0.5327(5) 0.4280(3) 0.064(2) Uani 1 1 d D U . . .
H9M H 0.779(10) 0.514(11) 0.454(4) 0.097 Uiso 0.5 1 d D U P F 1
H9MA H 0.778(9) 0.500(10) 0.448(7) 0.097 Uiso 0.5 1 d D U P G 2
O10M O 0.7074(2) 0.3712(4) 0.2952(2) 0.0509(19) Uani 1 1 d D . . . .
H10M H 0.7158(9) 0.355(5) 0.3221(14) 0.076 Uiso 1 1 d D U . . .
O11M O 0.6533(3) 0.3520(4) 0.1947(2) 0.0451(17) Uani 1 1 d D . . . .
H11M H 0.677(3) 0.322(4) 0.1979(14) 0.068 Uiso 1 1 d D U . . .
O12M O 0.6211(3) 0.2728(4) 0.2566(3) 0.0530(19) Uani 1 1 d D . . . .
H12M H 0.630(6) 0.2533(17) 0.2834(8) 0.080 Uiso 0.5 1 d D U P H 1
N1 N 0.4773(2) 0.5692(3) 0.2033(2) 0.0196(14) Uani 1 1 d . . . . .
N2 N 0.5528(3) 0.3937(4) 0.2010(2) 0.0320(17) Uani 1 1 d . . . . .
N3 N 0.3930(3) 0.4040(4) 0.1985(2) 0.0305(17) Uani 1 1 d . . . . .
N4 N 0.6567(3) 0.5470(5) 0.3993(3) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.4861(3) 0.5690(5) 0.0833(3) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.5027(4) 0.3715(5) 0.0712(3) 0.061(3) Uani 1 1 d . . . . .
N7 N 0.4198(7) 0.2780(9) 0.1237(7) 0.152(6) Uani 1 1 d . U . . .
N8 N 0.3638(8) 0.4228(10) 0.0205(7) 0.172(7) Uani 1 1 d . U . . .
N9 N 0.5271(2) 0.7144(3) 0.2976(2) 0.0192(14) Uani 1 1 d . . . . .
N10 N 0.6655(3) 0.7046(5) 0.3982(3) 0.044(2) Uani 1 1 d . . . . .
N11 N 0.5932(3) 0.8943(4) 0.2893(3) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.4689(3) 0.8872(4) 0.3139(3) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.5123(3) 0.7312(4) 0.4132(2) 0.0359(18) Uani 1 1 d . . . . .
N14 N 0.6383(3) 0.8178(5) 0.4889(3) 0.059(3) Uani 1 1 d . . . . .
N15 N 0.6935(5) 0.9083(8) 0.4145(5) 0.115(5) Uani 1 1 d . . . . .
N16 N 0.5617(5) 0.9814(6) 0.4143(4) 0.096(4) Uani 1 1 d . . . . .
N17 N 0.5657(2) 0.6450(3) 0.2461(2) 0.0162(13) Uani 1 1 d . . . . .
N18 N 0.6332(3) 0.8149(4) 0.2295(3) 0.038(2) Uani 1 1 d . . . . .
N19 N 0.7074(3) 0.6196(4) 0.3425(3) 0.0369(19) Uani 1 1 d . . . . .
N20 N 0.6457(3) 0.4887(4) 0.2368(3) 0.0346(18) Uani 1 1 d . . . . .
N21 N 0.5862(3) 0.6419(5) 0.1317(3) 0.042(2) Uani 1 1 d . . . . .
N22 N 0.7129(4) 0.7270(7) 0.1641(4) 0.098(5) Uani 1 1 d . . . . .
N23 N 0.7727(3) 0.7529(4) 0.2934(3) 0.048(2) Uani 1 1 d . . . . .
N24 N 0.7711(3) 0.5626(5) 0.2407(4) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.4658(3) 0.5256(4) 0.1764(3) 0.0217(17) Uani 1 1 d . . . . .
C2 C 0.5128(3) 0.4129(4) 0.1757(3) 0.0269(19) Uani 1 1 d . . . . .
C3 C 0.4106(3) 0.4176(5) 0.1735(3) 0.0271(19) Uani 1 1 d . . . . .
C4 C 0.6217(4) 0.5109(5) 0.3905(3) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.4698(3) 0.5275(6) 0.0980(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.4820(4) 0.3968(6) 0.0908(3) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.4251(7) 0.3388(8) 0.1219(6) 0.096(5) Uani 1 1 d . U . . .
C8 C 0.3884(6) 0.4282(9) 0.0599(5) 0.104(5) Uani 1 1 d . U . . .
C9 C 0.5466(3) 0.7533(4) 0.3257(3) 0.0218(17) Uani 1 1 d . . . . .
C10 C 0.6350(3) 0.7475(5) 0.3902(3) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.5900(3) 0.8724(5) 0.3207(3) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.5082(3) 0.8663(5) 0.3367(3) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.5365(3) 0.7674(5) 0.4012(3) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6179(4) 0.8216(5) 0.4507(3) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.6539(4) 0.8810(7) 0.4006(4) 0.064(4) Uani 1 1 d . . . . .
C16 C 0.5683(5) 0.9289(6) 0.4020(4) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.6039(3) 0.6493(4) 0.2434(3) 0.0191(16) Uani 1 1 d . . . . .
C18 C 0.6464(3) 0.7581(5) 0.2320(3) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.6964(3) 0.6331(5) 0.3050(3) 0.0280(19) Uani 1 1 d . . . . .
C20 C 0.6550(3) 0.5466(5) 0.2344(3) 0.0285(19) Uani 1 1 d . . . . .
C21 C 0.6172(4) 0.6429(5) 0.1677(4) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.6995(4) 0.7015(7) 0.1891(4) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.7383(3) 0.7173(5) 0.2741(4) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.7364(4) 0.5938(5) 0.2393(4) 0.047(3) Uani 1 1 d . . . . .
C1M C 0.5323(5) 1.0486(7) 0.2044(6) 0.108(6) Uani 1 1 d D . . . .
H1MA H 0.522187 1.037276 0.172136 0.162 Uiso 1 1 calc R U . . .
H1MB H 0.530568 1.099710 0.208012 0.162 Uiso 1 1 calc R U . . .
H1MC H 0.509110 1.025045 0.215416 0.162 Uiso 1 1 calc R U . . .
C2M C 0.6079(5) 0.8936(7) 0.1328(4) 0.077(4) Uani 1 1 d D . . . .
H2MA H 0.578562 0.911806 0.106531 0.116 Uiso 1 1 calc R U . . .
H2MB H 0.599524 0.847320 0.141432 0.116 Uiso 1 1 calc R U . . .
H2MC H 0.637247 0.889055 0.124840 0.116 Uiso 1 1 calc R U . . .
C3M C 0.7151(4) 0.9155(6) 0.3110(4) 0.067(4) Uani 1 1 d D . . . .
H3MA H 0.706496 0.865180 0.307474 0.101 Uiso 1 1 calc R U . . .
H3MB H 0.714825 0.932649 0.339668 0.101 Uiso 1 1 calc R U . . .
H3MC H 0.749157 0.922315 0.311563 0.101 Uiso 1 1 calc R U . . .
C4M C 0.4450(11) 0.5093(9) 0.4710(9) 0.071(8) Uani 0.5 1 d D U P I 1
H4MB H 0.423009 0.479349 0.445676 0.106 Uiso 0.5 1 calc R U P I 1
H4MC H 0.438634 0.499134 0.498097 0.106 Uiso 0.5 1 calc R U P I 1
H4MD H 0.480837 0.499581 0.477614 0.106 Uiso 0.5 1 calc R U P I 1
C5M C 0.3860(6) 0.7334(11) 0.4503(7) 0.134(8) Uani 1 1 d . U . . .
H5MA H 0.364769 0.698928 0.427832 0.201 Uiso 1 1 calc R U . . .
H5MB H 0.370661 0.780408 0.442096 0.201 Uiso 1 1 calc R U . . .
H5MC H 0.388156 0.720558 0.480598 0.201 Uiso 1 1 calc R U . . .
H4M H 0.403(3) 0.585(5) 0.455(8) 0.201 Uiso 0.5 1 d D U P J 1
H7MA H 0.727(12) 0.585(3) 0.498(4) 0.201 Uiso 0.45 1 d D U P K 2
H12A H 0.592(7) 0.26(2) 0.253(15) 0.201 Uiso 0.5 1 d D U P L 2
C6M C 0.5799(6) 0.6805(10) 0.5171(5) 0.120(6) Uani 1 1 d D U . . .
H6MA H 0.591802 0.677062 0.492630 0.180 Uiso 1 1 calc R U . . .
H6MB H 0.601538 0.651206 0.542919 0.180 Uiso 1 1 calc R U . . .
H6MC H 0.581689 0.729675 0.526958 0.180 Uiso 1 1 calc R U . . .
C7M C 0.6872(8) 0.6196(14) 0.4963(7) 0.069(7) Uani 0.55 1 d D . P M 1
H7MB H 0.655229 0.628765 0.469694 0.103 Uiso 0.55 1 calc R U P M 1
H7MC H 0.692751 0.656685 0.519132 0.103 Uiso 0.55 1 calc R U P M 1
H7MD H 0.685018 0.573735 0.509536 0.103 Uiso 0.55 1 calc R U P M 1
C8M C 0.7822(5) 0.7483(6) 0.4033(4) 0.067(4) Uani 1 1 d D . . . .
H8MA H 0.780780 0.733259 0.373585 0.100 Uiso 1 1 calc R U . . .
H8MB H 0.814213 0.773722 0.420010 0.100 Uiso 1 1 calc R U . . .
H8MC H 0.753283 0.779386 0.398639 0.100 Uiso 1 1 calc R U . . .
C9M C 0.7513(14) 0.4729(15) 0.3972(11) 0.132(12) Uani 0.5 1 d D U P N 1
H9MB H 0.715854 0.480811 0.375733 0.197 Uiso 0.5 1 calc R U P N 1
H9MC H 0.753385 0.429935 0.414859 0.197 Uiso 0.5 1 calc R U P N 1
H9MD H 0.772732 0.467491 0.380267 0.197 Uiso 0.5 1 calc R U P N 1
C10M C 0.7515(5) 0.3994(8) 0.2918(5) 0.090(5) Uani 1 1 d D . . . .
H10A H 0.741401 0.425083 0.262903 0.136 Uiso 1 1 calc R U . . .
H10B H 0.774696 0.360913 0.292731 0.136 Uiso 1 1 calc R U . . .
H10C H 0.768866 0.431715 0.317276 0.136 Uiso 1 1 calc R U . . .
C11M C 0.6363(4) 0.3822(7) 0.1514(4) 0.069(4) Uani 1 1 d D . . . .
H11A H 0.616938 0.347197 0.128382 0.103 Uiso 1 1 calc R U . . .
H11B H 0.665743 0.397950 0.145817 0.103 Uiso 1 1 calc R U . . .
H11C H 0.614380 0.422714 0.149591 0.103 Uiso 1 1 calc R U . . .
C12M C 0.6154(13) 0.2176(16) 0.2243(11) 0.092(9) Uani 0.5 1 d D U P O 1
H12B H 0.595236 0.235027 0.193390 0.138 Uiso 0.5 1 calc R U P O 1
H12C H 0.597820 0.177451 0.230679 0.138 Uiso 0.5 1 calc R U P O 1
H12D H 0.649086 0.202740 0.226927 0.138 Uiso 0.5 1 calc R U P O 1
C4N C 0.4192(10) 0.5114(10) 0.4417(10) 0.081(10) Uani 0.5 1 d D . P I 2
H4NA H 0.388380 0.513984 0.413177 0.121 Uiso 0.5 1 calc R U P I 2
H4NB H 0.412098 0.483394 0.464061 0.121 Uiso 0.5 1 calc R U P I 2
H4NC H 0.446710 0.489032 0.435895 0.121 Uiso 0.5 1 calc R U P I 2
C7N C 0.7328(9) 0.6820(16) 0.5048(9) 0.072(8) Uani 0.45 1 d D U P M 2
H7NA H 0.749626 0.717437 0.493583 0.108 Uiso 0.45 1 calc R U P M 2
H7NB H 0.752432 0.675206 0.537651 0.108 Uiso 0.45 1 calc R U P M 2
H7NC H 0.698267 0.698103 0.499133 0.108 Uiso 0.45 1 calc R U P M 2
C9N C 0.8191(10) 0.526(2) 0.4265(14) 0.147(13) Uani 0.5 1 d D U P N 2
H9NA H 0.828183 0.571488 0.416849 0.220 Uiso 0.5 1 calc R U P N 2
H9NB H 0.817912 0.489458 0.404826 0.220 Uiso 0.5 1 calc R U P N 2
H9NC H 0.844738 0.514252 0.456937 0.220 Uiso 0.5 1 calc R U P N 2
C12N C 0.6513(10) 0.2116(10) 0.2635(12) 0.092(9) Uani 0.5 1 d D U P O 2
H12E H 0.675389 0.217837 0.249320 0.138 Uiso 0.5 1 calc R U P O 2
H12F H 0.629207 0.170975 0.249614 0.138 Uiso 0.5 1 calc R U P O 2
H12G H 0.670188 0.203328 0.296260 0.138 Uiso 0.5 1 calc R U P O 2
O1S O 0.8965(4) 0.5681(6) 0.3701(4) 0.067(3) Uiso 0.75 1 d . . P . .
C1SA C 0.8460(14) 0.6019(19) 0.3636(12) 0.102(11) Uiso 0.5 1 d . . P P 2
C1SB C 0.871(2) 0.627(3) 0.3591(19) 0.070(15) Uiso 0.25 1 d . . P P 1
O2S O 0.7367(6) 0.3008(8) 0.3760(5) 0.055(4) Uiso 0.5 1 d D . P Q 2
C2SA C 0.705(2) 0.284(4) 0.397(2) 0.089(19) Uiso 0.25 1 d D . P Q 2
C2SB C 0.735(5) 0.354(5) 0.405(3) 0.21(5) Uiso 0.25 1 d D . P Q 2
O3S O 0.6534(10) 0.2216(14) 0.3430(9) 0.042(6) Uiso 0.25 1 d . . P R 1
C3S C 0.6933(17) 0.253(2) 0.3768(16) 0.048(11) Uiso 0.25 1 d . . P R 1
O4S O 0.6238(9) 1.0857(11) 0.3115(7) 0.086(6) Uiso 0.5 1 d D . P S 1
C4S C 0.6078(12) 1.0716(15) 0.3440(8) 0.068(8) Uiso 0.5 1 d D . P S 1
O5S O 0.5907(10) 1.0885(14) 0.3043(9) 0.041(7) Uiso 0.25 1 d D . P T 2
C5S C 0.6327(18) 1.068(3) 0.3434(15) 0.072(16) Uiso 0.25 1 d D . P T 2
O6S O 0.6751(9) 0.5886(12) 0.0711(8) 0.103(7) Uiso 0.5 1 d . . P . .
C6S C 0.7110(13) 0.5591(17) 0.1078(11) 0.095(10) Uiso 0.5 1 d . . P . .
O7S O 0.4903(16) 0.2488(18) 0.2357(11) 0.061(10) Uiso 0.25 1 d . . P U -2
C7S C 0.5337(13) 0.2173(18) 0.2602(13) 0.021(7) Uiso 0.25 1 d . . P U -2
O8S O 0.5449(14) 0.2222(19) 0.2853(13) 0.067(10) Uiso 0.25 1 d D . P V -1
C8S C 0.4925(19) 0.235(7) 0.272(4) 0.18(5) Uiso 0.25 1 d D . P V -1
O9S O 0.5217(10) 0.1637(14) 0.4032(9) 0.046(7) Uiso 0.25 1 d D . P W 2
C9S C 0.4683(12) 0.165(3) 0.3880(18) 0.073(15) Uiso 0.25 1 d D . P W 2
O10S O 0.5054(6) 1.1022(8) 0.4224(5) 0.054(4) Uiso 0.5 1 d D . P X 1
C10S C 0.5581(9) 1.110(2) 0.4482(13) 0.132(14) Uiso 0.5 1 d D . P X 1
O11S O 0.7319(12) 0.4998(17) 0.5332(11) 0.063(9) Uiso 0.25 1 d D . P Y 2
C11S C 0.768(3) 0.458(4) 0.525(3) 0.15(3) Uiso 0.25 1 d D . P Y 2
O12S O 0.7842(15) 0.434(2) 0.4998(14) 0.097(13) Uiso 0.25 1 d D . P Z 1
C12S C 0.8232(17) 0.483(2) 0.5123(17) 0.068(14) Uiso 0.25 1 d D . P Z 1
O13S O 0.4784(6) 0.8569(8) 0.4911(5) 0.057(4) Uiso 0.5 1 d D . P A 2
C13S C 0.5134(9) 0.8974(12) 0.4823(8) 0.065(7) Uiso 0.5 1 d D . P A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C1 Re1 C5 74.3(3) . . ?
C1 Re1 C6 129.5(4) . . ?
C2 Re1 C1 73.8(3) . . ?
C2 Re1 C3 87.3(3) . . ?
C2 Re1 C4 147.3(3) . 2_655 ?
C2 Re1 C5 96.7(3) . . ?
C2 Re1 C6 73.2(3) . . ?
C3 Re1 C1 74.4(3) . . ?
C3 Re1 C5 146.0(3) . . ?
C3 Re1 C6 139.6(4) . . ?
C4 Re1 C1 74.9(3) 2_655 . ?
C4 Re1 C3 75.4(3) 2_655 . ?
C4 Re1 C5 83.7(4) 2_655 . ?
C4 Re1 C6 136.4(3) 2_655 . ?
C5 Re1 C6 72.8(4) . . ?
C7 Re1 C1 138.6(5) . . ?
C7 Re1 C2 84.2(6) . . ?
C7 Re1 C3 69.9(4) . . ?
C7 Re1 C4 114.4(6) . 2_655 ?
C7 Re1 C5 144.1(5) . . ?
C7 Re1 C6 73.1(5) . . ?
C7 Re1 C8 74.3(7) . . ?
C8 Re1 C1 139.5(5) . . ?
C8 Re1 C2 144.6(4) . . ?
C8 Re1 C3 110.3(6) . . ?
C8 Re1 C4 68.1(4) . 2_655 ?
C8 Re1 C5 85.5(6) . . ?
C8 Re1 C6 73.8(5) . . ?
C10 Re2 C9 73.4(3) . . ?
C10 Re2 C11 96.0(4) . . ?
C10 Re2 C14 76.0(4) . . ?
C10 Re2 C15 75.1(4) . . ?
C10 Re2 C16 144.9(4) . . ?
C11 Re2 C9 75.6(3) . . ?
C11 Re2 C15 71.0(4) . . ?
C12 Re2 C9 72.2(3) . . ?
C12 Re2 C10 145.5(3) . . ?
C12 Re2 C11 76.1(3) . . ?
C12 Re2 C14 129.3(4) . . ?
C12 Re2 C15 130.3(5) . . ?
C12 Re2 C16 69.6(4) . . ?
C13 Re2 C9 74.7(3) . . ?
C13 Re2 C10 91.7(4) . . ?
C13 Re2 C11 145.7(3) . . ?
C13 Re2 C12 78.7(3) . . ?
C13 Re2 C14 70.9(3) . . ?
C13 Re2 C15 143.0(4) . . ?
C13 Re2 C16 98.3(4) . . ?
C14 Re2 C9 132.6(3) . . ?
C14 Re2 C11 143.4(3) . . ?
C14 Re2 C15 72.4(4) . . ?
C15 Re2 C9 130.7(4) . . ?
C16 Re2 C9 141.7(4) . . ?
C16 Re2 C11 94.3(4) . . ?
C16 Re2 C14 75.7(4) . . ?
C16 Re2 C15 76.8(5) . . ?
C17 Re3 C21 75.7(3) . . ?
C18 Re3 C17 72.4(3) . . ?
C18 Re3 C20 144.6(3) . . ?
C18 Re3 C21 85.9(3) . . ?
C18 Re3 C22 78.5(4) . . ?
C18 Re3 C23 74.2(3) . . ?
C19 Re3 C17 76.1(3) . . ?
C19 Re3 C18 100.8(3) . . ?
C19 Re3 C20 78.2(3) . . ?
C19 Re3 C21 147.4(3) . . ?
C19 Re3 C22 142.4(4) . . ?
C19 Re3 C23 71.0(4) . . ?
C19 Re3 C24 87.1(4) . . ?
C20 Re3 C17 73.0(3) . . ?
C20 Re3 C21 78.3(3) . . ?
C22 Re3 C17 136.2(3) . . ?
C22 Re3 C20 123.7(4) . . ?
C22 Re3 C21 70.1(4) . . ?
C22 Re3 C23 72.7(4) . . ?
C23 Re3 C17 126.9(3) . . ?
C23 Re3 C20 135.3(3) . . ?
C23 Re3 C21 140.6(4) . . ?
C24 Re3 C17 142.8(3) . . ?
C24 Re3 C18 144.3(3) . . ?
C24 Re3 C20 71.1(3) . . ?
C24 Re3 C21 106.0(4) . . ?
C24 Re3 C22 74.5(4) . . ?
C24 Re3 C23 75.7(4) . . ?
C1 W1 C5 74.3(3) . . ?
C1 W1 C6 129.5(4) . . ?
C2 W1 C1 73.8(3) . . ?
C2 W1 C3 87.3(3) . . ?
C2 W1 C4 147.3(3) . 2_655 ?
C2 W1 C5 96.7(3) . . ?
C2 W1 C6 73.2(3) . . ?
C3 W1 C1 74.4(3) . . ?
C3 W1 C5 146.0(3) . . ?
C3 W1 C6 139.6(4) . . ?
C4 W1 C1 74.9(3) 2_655 . ?
C4 W1 C3 75.4(3) 2_655 . ?
C4 W1 C5 83.7(4) 2_655 . ?
C4 W1 C6 136.4(3) 2_655 . ?
C5 W1 C6 72.8(4) . . ?
C7 W1 C1 138.6(5) . . ?
C7 W1 C2 84.2(6) . . ?
C7 W1 C3 69.9(4) . . ?
C7 W1 C4 114.4(6) . 2_655 ?
C7 W1 C5 144.1(5) . . ?
C7 W1 C6 73.1(5) . . ?
C7 W1 C8 74.3(7) . . ?
C8 W1 C1 139.5(5) . . ?
C8 W1 C2 144.6(4) . . ?
C8 W1 C3 110.3(6) . . ?
C8 W1 C4 68.1(4) . 2_655 ?
C8 W1 C5 85.5(6) . . ?
C8 W1 C6 73.8(5) . . ?
C10 W2 C9 73.4(3) . . ?
C10 W2 C11 96.0(4) . . ?
C10 W2 C14 76.0(4) . . ?
C10 W2 C15 75.1(4) . . ?
C10 W2 C16 144.9(4) . . ?
C11 W2 C9 75.6(3) . . ?
C11 W2 C15 71.0(4) . . ?
C12 W2 C9 72.2(3) . . ?
C12 W2 C10 145.5(3) . . ?
C12 W2 C11 76.1(3) . . ?
C12 W2 C14 129.3(4) . . ?
C12 W2 C15 130.3(5) . . ?
C12 W2 C16 69.6(4) . . ?
C13 W2 C9 74.7(3) . . ?
C13 W2 C10 91.7(4) . . ?
C13 W2 C11 145.7(3) . . ?
C13 W2 C12 78.7(3) . . ?
C13 W2 C14 70.9(3) . . ?
C13 W2 C15 143.0(4) . . ?
C13 W2 C16 98.3(4) . . ?
C14 W2 C9 132.6(3) . . ?
C14 W2 C11 143.4(3) . . ?
C14 W2 C15 72.4(4) . . ?
C15 W2 C9 130.7(4) . . ?
C16 W2 C9 141.7(4) . . ?
C16 W2 C11 94.3(4) . . ?
C16 W2 C14 75.7(4) . . ?
C16 W2 C15 76.8(5) . . ?
C17 W3 C21 75.7(3) . . ?
C18 W3 C17 72.4(3) . . ?
C18 W3 C20 144.6(3) . . ?
C18 W3 C21 85.9(3) . . ?
C18 W3 C22 78.5(4) . . ?
C18 W3 C23 74.2(3) . . ?
C19 W3 C17 76.1(3) . . ?
C19 W3 C18 100.8(3) . . ?
C19 W3 C20 78.2(3) . . ?
C19 W3 C21 147.4(3) . . ?
C19 W3 C22 142.4(4) . . ?
C19 W3 C23 71.0(4) . . ?
C19 W3 C24 87.1(4) . . ?
C20 W3 C17 73.0(3) . . ?
C20 W3 C21 78.3(3) . . ?
C22 W3 C17 136.2(3) . . ?
C22 W3 C20 123.7(4) . . ?
C22 W3 C21 70.1(4) . . ?
C22 W3 C23 72.7(4) . . ?
C23 W3 C17 126.9(3) . . ?
C23 W3 C20 135.3(3) . . ?
C23 W3 C21 140.6(4) . . ?
C24 W3 C17 142.8(3) . . ?
C24 W3 C18 144.3(3) . . ?
C24 W3 C20 71.1(3) . . ?
C24 W3 C21 106.0(4) . . ?
C24 W3 C22 74.5(4) . . ?
C24 W3 C23 75.7(4) . . ?
N1 Fe1 N1 89.1(4) . 2_655 ?
N1 Fe1 N9 176.4(2) 2_655 2_655 ?
N1 Fe1 N9 89.7(3) . 2_655 ?
N1 Fe1 N9 176.4(2) . . ?
N1 Fe1 N9 89.7(3) 2_655 . ?
N9 Fe1 N9 91.8(4) . 2_655 ?
N17 Fe1 N1 89.6(2) . . ?
N17 Fe1 N1 92.3(2) 2_655 . ?
N17 Fe1 N1 92.3(2) . 2_655 ?
N17 Fe1 N1 89.6(2) 2_655 2_655 ?
N17 Fe1 N9 87.1(2) . . ?
N17 Fe1 N9 87.1(2) 2_655 2_655 ?
N17 Fe1 N9 91.1(2) . 2_655 ?
N17 Fe1 N9 91.1(2) 2_655 . ?
N17 Fe1 N17 177.4(4) . 2_655 ?
O1M Fe2 O2M 88.2(3) . . ?
O1M Fe2 N11 92.0(3) . . ?
O3M Fe2 O1M 85.4(3) . . ?
O3M Fe2 O2M 91.0(3) . . ?
O3M Fe2 N11 87.4(3) . . ?
O3M Fe2 N12 177.5(3) . 2_655 ?
O3M Fe2 N18 91.6(3) . . ?
N11 Fe2 O2M 178.4(3) . . ?
N12 Fe2 O1M 92.1(3) 2_655 . ?
N12 Fe2 O2M 89.5(3) 2_655 . ?
N12 Fe2 N11 92.1(3) 2_655 . ?
N12 Fe2 N18 90.9(3) 2_655 . ?
N18 Fe2 O1M 176.0(3) . . ?
N18 Fe2 O2M 89.3(3) . . ?
N18 Fe2 N11 90.5(3) . . ?
O4M Fe3 N5 92.9(3) . 2_655 ?
O5M Fe3 O4M 86.8(4) . . ?
O5M Fe3 N5 179.0(4) . 2_655 ?
O6M Fe3 O4M 85.6(3) . . ?
O6M Fe3 O5M 87.6(4) . . ?
O6M Fe3 N5 91.4(3) . 2_655 ?
O6M Fe3 N13 90.9(3) . . ?
N13 Fe3 O4M 174.2(3) . . ?
N13 Fe3 O5M 88.5(3) . . ?
N13 Fe3 N5 91.8(3) . 2_655 ?
N21 Fe3 O4M 89.1(3) 2_655 . ?
N21 Fe3 O5M 91.8(3) 2_655 . ?
N21 Fe3 O6M 174.6(3) 2_655 . ?
N21 Fe3 N5 89.1(3) 2_655 2_655 ?
N21 Fe3 N13 94.5(3) 2_655 . ?
O7M Fe4 N10 90.9(3) . . ?
O7M Fe4 N19 178.3(3) . . ?
O8M Fe4 O7M 88.8(3) . . ?
O8M Fe4 N10 91.2(3) . . ?
O8M Fe4 N19 89.4(3) . . ?
O9M Fe4 O7M 87.5(3) . . ?
O9M Fe4 O8M 89.1(4) . . ?
O9M Fe4 N10 178.4(3) . . ?
O9M Fe4 N19 92.3(3) . . ?
N4 Fe4 O7M 88.6(3) . . ?
N4 Fe4 O8M 177.3(3) . . ?
N4 Fe4 O9M 89.9(4) . . ?
N4 Fe4 N10 89.7(3) . . ?
N4 Fe4 N19 93.1(3) . . ?
N10 Fe4 N19 89.2(3) . . ?
O10M Fe5 O11M 88.6(3) . . ?
O10M Fe5 N2 179.0(3) . . ?
O10M Fe5 N3 91.3(3) . 2_655 ?
O10M Fe5 N20 89.1(3) . . ?
O12M Fe5 O10M 88.1(3) . . ?
O12M Fe5 O11M 86.9(3) . . ?
O12M Fe5 N2 92.6(3) . . ?
O12M Fe5 N3 89.4(3) . 2_655 ?
O12M Fe5 N20 174.1(3) . . ?
N2 Fe5 O11M 92.1(3) . . ?
N2 Fe5 N20 90.3(3) . . ?
N3 Fe5 O11M 176.3(3) 2_655 . ?
N3 Fe5 N2 88.0(3) 2_655 . ?
N3 Fe5 N20 95.8(3) 2_655 . ?
N20 Fe5 O11M 87.9(3) . . ?
Fe2 O1M H1M 125(2) . . ?
C1M O1M Fe2 122.9(7) . . ?
C1M O1M H1M 108(2) . . ?
Fe2 O2M H2M 128.1(19) . . ?
C2M O2M Fe2 122.0(6) . . ?
C2M O2M H2M 109.0(18) . . ?
Fe2 O3M H3M 124.7(17) . . ?
C3M O3M Fe2 126.4(6) . . ?
C3M O3M H3M 108.7(17) . . ?
Fe3 O4M H4MA 126(2) . . ?
Fe3 O4M H4M 124(4) . . ?
C4M O4M Fe3 129.1(12) . . ?
C4M O4M H4M 104(4) . . ?
C4N O4M Fe3 124.3(12) . . ?
C4N O4M H4MA 109(2) . . ?
Fe3 O5M H5M 123(2) . . ?
C5M O5M Fe3 129.1(10) . . ?
C5M O5M H5M 108(3) . . ?
Fe3 O6M H6M 122.2(17) . . ?
C6M O6M Fe3 128.8(7) . . ?
C6M O6M H6M 108.4(18) . . ?
Fe4 O7M H7M 128(2) . . ?
Fe4 O7M H7MA 128(4) . . ?
C7M O7M Fe4 121.8(9) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 120.3(14) . . ?
C7N O7M H7MA 110(4) . . ?
Fe4 O8M H8M 124.2(17) . . ?
C8M O8M Fe4 126.6(6) . . ?
C8M O8M H8M 109.0(17) . . ?
Fe4 O9M H9M 119(2) . . ?
Fe4 O9M H9MA 135(3) . . ?
C9M O9M Fe4 114.9(15) . . ?
C9M O9M H9M 103(10) . . ?
C9N O9M Fe4 131.0(17) . . ?
C9N O9M H9MA 88(10) . . ?
Fe5 O10M H10M 122.4(17) . . ?
C10M O10M Fe5 127.7(7) . . ?
C10M O10M H10M 109.1(18) . . ?
Fe5 O11M H11M 124.1(16) . . ?
C11M O11M Fe5 126.4(6) . . ?
C11M O11M H11M 109.4(17) . . ?
Fe5 O12M H12M 123(2) . . ?
Fe5 O12M H12A 117(10) . . ?
C12M O12M Fe5 126.9(13) . . ?
C12M O12M H12M 108(3) . . ?
C12N O12M Fe5 136.1(13) . . ?
C12N O12M H12A 106(10) . . ?
C1 N1 Fe1 177.5(6) . . ?
C2 N2 Fe5 167.8(7) . . ?
C3 N3 Fe5 172.6(7) . 2_655 ?
C4 N4 Fe4 176.2(8) . . ?
C5 N5 Fe3 170.3(8) . 2_655 ?
C9 N9 Fe1 174.4(6) . . ?
C10 N10 Fe4 175.4(8) . . ?
C11 N11 Fe2 169.7(8) . . ?
C12 N12 Fe2 175.8(8) . 2_655 ?
C13 N13 Fe3 171.8(8) . . ?
C17 N17 Fe1 177.1(6) . . ?
C18 N18 Fe2 174.2(7) . . ?
C19 N19 Fe4 165.6(8) . . ?
C20 N20 Fe5 174.5(7) . . ?
C21 N21 Fe3 173.2(8) . 2_655 ?
N1 C1 Re1 178.1(6) . . ?
N1 C1 W1 178.1(6) . . ?
N2 C2 Re1 175.9(7) . . ?
N2 C2 W1 175.9(7) . . ?
N3 C3 Re1 178.6(8) . . ?
N3 C3 W1 178.6(8) . . ?
N4 C4 Re1 179.2(8) . 2_655 ?
N5 C5 Re1 176.9(8) . . ?
N5 C5 W1 176.9(8) . . ?
N6 C6 Re1 178.8(9) . . ?
N6 C6 W1 178.8(9) . . ?
N7 C7 Re1 173(2) . . ?
N7 C7 W1 173(2) . . ?
N8 C8 Re1 170(2) . . ?
N8 C8 W1 170(2) . . ?
N9 C9 Re2 178.4(8) . . ?
N9 C9 W2 178.4(8) . . ?
N10 C10 Re2 176.9(8) . . ?
N10 C10 W2 176.9(8) . . ?
N11 C11 Re2 178.1(8) . . ?
N11 C11 W2 178.1(8) . . ?
N12 C12 Re2 178.6(9) . . ?
N12 C12 W2 178.6(9) . . ?
N13 C13 Re2 177.7(8) . . ?
N13 C13 W2 177.7(8) . . ?
N14 C14 Re2 177.9(9) . . ?
N14 C14 W2 177.9(9) . . ?
N15 C15 Re2 177.1(13) . . ?
N15 C15 W2 177.1(13) . . ?
N16 C16 Re2 179.1(14) . . ?
N16 C16 W2 179.1(14) . . ?
N17 C17 Re3 177.4(7) . . ?
N17 C17 W3 177.4(7) . . ?
N18 C18 Re3 176.9(7) . . ?
N18 C18 W3 176.9(7) . . ?
N19 C19 Re3 177.7(8) . . ?
N19 C19 W3 177.7(8) . . ?
N20 C20 Re3 175.5(8) . . ?
N20 C20 W3 175.5(8) . . ?
N21 C21 Re3 174.7(8) . . ?
N21 C21 W3 174.7(8) . . ?
N22 C22 Re3 179.5(12) . . ?
N22 C22 W3 179.5(12) . . ?
N23 C23 Re3 177.4(9) . . ?
N23 C23 W3 177.4(9) . . ?
N24 C24 Re3 177.5(10) . . ?
N24 C24 W3 177.5(10) . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
O4M C4M H4MD 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
H4MB C4M H4MD 109.5 . . ?
H4MC C4M H4MD 109.5 . . ?
O5M C5M H5MA 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
O6M C6M H6MA 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
O7M C7M H7MB 109.5 . . ?
O7M C7M H7MC 109.5 . . ?
O7M C7M H7MD 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
H7MB C7M H7MD 109.5 . . ?
H7MC C7M H7MD 109.5 . . ?
O8M C8M H8MA 109.5 . . ?
O8M C8M H8MB 109.5 . . ?
O8M C8M H8MC 109.5 . . ?
H8MA C8M H8MB 109.5 . . ?
H8MA C8M H8MC 109.5 . . ?
H8MB C8M H8MC 109.5 . . ?
O9M C9M H9MB 109.5 . . ?
O9M C9M H9MC 109.5 . . ?
O9M C9M H9MD 109.5 . . ?
H9MB C9M H9MC 109.5 . . ?
H9MB C9M H9MD 109.5 . . ?
H9MC C9M H9MD 109.5 . . ?
O10M C10M H10A 109.5 . . ?
O10M C10M H10B 109.5 . . ?
O10M C10M H10C 109.5 . . ?
H10A C10M H10B 109.5 . . ?
H10A C10M H10C 109.5 . . ?
H10B C10M H10C 109.5 . . ?
O11M C11M H11A 109.5 . . ?
O11M C11M H11B 109.5 . . ?
O11M C11M H11C 109.5 . . ?
H11A C11M H11B 109.5 . . ?
H11A C11M H11C 109.5 . . ?
H11B C11M H11C 109.5 . . ?
O12M C12M H12B 109.5 . . ?
O12M C12M H12C 109.5 . . ?
O12M C12M H12D 109.5 . . ?
H12B C12M H12C 109.5 . . ?
H12B C12M H12D 109.5 . . ?
H12C C12M H12D 109.5 . . ?
O4M C4N H4NA 109.5 . . ?
O4M C4N H4NB 109.5 . . ?
O4M C4N H4NC 109.5 . . ?
H4NA C4N H4NB 109.5 . . ?
H4NA C4N H4NC 109.5 . . ?
H4NB C4N H4NC 109.5 . . ?
O7M C7N H7NA 109.5 . . ?
O7M C7N H7NB 109.5 . . ?
O7M C7N H7NC 109.5 . . ?
H7NA C7N H7NB 109.5 . . ?
H7NA C7N H7NC 109.5 . . ?
H7NB C7N H7NC 109.5 . . ?
O9M C9N H9NA 109.5 . . ?
O9M C9N H9NB 109.5 . . ?
O9M C9N H9NC 109.5 . . ?
H9NA C9N H9NB 109.5 . . ?
H9NA C9N H9NC 109.5 . . ?
H9NB C9N H9NC 109.5 . . ?
O12M C12N H12E 109.5 . . ?
O12M C12N H12F 109.5 . . ?
O12M C12N H12G 109.5 . . ?
H12E C12N H12F 109.5 . . ?
H12E C12N H12G 109.5 . . ?
H12F C12N H12G 109.5 . . ?
C2SA O2S C2SB 68(5) . . ?
O2S C2SA C2SB 57(3) . . ?
O2S C2SB C2SA 56(3) . . ?
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
Re1 C1 2.125(8) . ?
Re1 C2 2.094(9) . ?
Re1 C3 2.120(9) . ?
Re1 C4 2.097(10) 2_655 ?
Re1 C5 2.128(11) . ?
Re1 C6 2.129(10) . ?
Re1 C7 2.056(15) . ?
Re1 C8 2.077(14) . ?
Re2 C9 2.141(8) . ?
Re2 C10 2.106(10) . ?
Re2 C11 2.128(10) . ?
Re2 C12 2.105(10) . ?
Re2 C13 2.097(9) . ?
Re2 C14 2.124(10) . ?
Re2 C15 2.130(11) . ?
Re2 C16 2.121(11) . ?
Re3 C17 2.130(7) . ?
Re3 C18 2.100(9) . ?
Re3 C19 2.089(9) . ?
Re3 C20 2.117(9) . ?
Re3 C21 2.134(11) . ?
Re3 C22 2.116(10) . ?
Re3 C23 2.116(10) . ?
Re3 C24 2.097(9) . ?
W1 C1 2.125(8) . ?
W1 C2 2.094(9) . ?
W1 C3 2.120(9) . ?
W1 C4 2.097(10) 2_655 ?
W1 C5 2.128(11) . ?
W1 C6 2.129(10) . ?
W1 C7 2.056(15) . ?
W1 C8 2.077(14) . ?
W2 C9 2.141(8) . ?
W2 C10 2.106(10) . ?
W2 C11 2.128(10) . ?
W2 C12 2.105(10) . ?
W2 C13 2.097(9) . ?
W2 C14 2.124(10) . ?
W2 C15 2.130(11) . ?
W2 C16 2.121(11) . ?
W3 C17 2.130(7) . ?
W3 C18 2.100(9) . ?
W3 C19 2.089(9) . ?
W3 C20 2.117(9) . ?
W3 C21 2.134(11) . ?
W3 C22 2.116(10) . ?
W3 C23 2.116(10) . ?
W3 C24 2.097(9) . ?
Fe1 N1 1.952(7) 2_655 ?
Fe1 N1 1.952(7) . ?
Fe1 N9 1.954(7) 2_655 ?
Fe1 N9 1.954(7) . ?
Fe1 N17 1.943(6) . ?
Fe1 N17 1.943(6) 2_655 ?
Fe2 O1M 2.124(7) . ?
Fe2 O2M 2.140(7) . ?
Fe2 O3M 2.099(7) . ?
Fe2 N11 2.132(9) . ?
Fe2 N12 2.113(9) 2_655 ?
Fe2 N18 2.115(8) . ?
Fe3 O4M 2.136(8) . ?
Fe3 O5M 2.125(8) . ?
Fe3 O6M 2.101(7) . ?
Fe3 N5 2.159(10) 2_655 ?
Fe3 N13 2.123(8) . ?
Fe3 N21 2.097(8) 2_655 ?
Fe4 O7M 2.133(7) . ?
Fe4 O8M 2.116(7) . ?
Fe4 O9M 2.113(8) . ?
Fe4 N4 2.113(9) . ?
Fe4 N10 2.138(9) . ?
Fe4 N19 2.138(8) . ?
Fe5 O10M 2.116(6) . ?
Fe5 O11M 2.145(6) . ?
Fe5 O12M 2.113(7) . ?
Fe5 N2 2.133(8) . ?
Fe5 N3 2.133(8) 2_655 ?
Fe5 N20 2.137(8) . ?
O1M H1M 0.859(10) . ?
O1M C1M 1.423(14) . ?
O2M H2M 0.854(10) . ?
O2M C2M 1.480(14) . ?
O3M H3M 0.854(9) . ?
O3M C3M 1.415(13) . ?
O4M H4MA 0.855(10) . ?
O4M C4M 1.399(10) . ?
O4M H4M 0.86(2) . ?
O4M C4N 1.415(17) . ?
O5M H5M 0.851(11) . ?
O5M C5M 1.373(16) . ?
O6M H6M 0.853(10) . ?
O6M C6M 1.415(15) . ?
O7M H7M 0.873(10) . ?
O7M H7MA 0.85(2) . ?
O7M C7M 1.47(2) . ?
O7M C7N 1.38(3) . ?
O8M H8M 0.854(9) . ?
O8M C8M 1.414(13) . ?
O9M H9M 0.852(10) . ?
O9M H9MA 0.852(10) . ?
O9M C9M 1.453(18) . ?
O9M C9N 1.460(19) . ?
O10M H10M 0.856(10) . ?
O10M C10M 1.421(13) . ?
O11M H11M 0.855(9) . ?
O11M C11M 1.395(12) . ?
O12M H12M 0.873(10) . ?
O12M H12A 0.84(2) . ?
O12M C12M 1.43(3) . ?
O12M C12N 1.412(10) . ?
N1 C1 1.142(10) . ?
N2 C2 1.159(11) . ?
N3 C3 1.142(11) . ?
N4 C4 1.152(11) . ?
N5 C5 1.117(12) . ?
N6 C6 1.137(12) . ?
N7 C7 1.166(19) . ?
N8 C8 1.18(2) . ?
N9 C9 1.124(10) . ?
N10 C10 1.144(12) . ?
N11 C11 1.129(12) . ?
N12 C12 1.135(11) . ?
N13 C13 1.152(11) . ?
N14 C14 1.125(12) . ?
N15 C15 1.160(14) . ?
N16 C16 1.117(14) . ?
N17 C17 1.138(9) . ?
N18 C18 1.132(10) . ?
N19 C19 1.145(11) . ?
N20 C20 1.139(11) . ?
N21 C21 1.134(12) . ?
N22 C22 1.134(13) . ?
N23 C23 1.146(12) . ?
N24 C24 1.144(12) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4M H4MD 0.9800 . ?
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7M H7MD 0.9800 . ?
C8M H8MA 0.9800 . ?
C8M H8MB 0.9800 . ?
C8M H8MC 0.9800 . ?
C9M H9MB 0.9800 . ?
C9M H9MC 0.9800 . ?
C9M H9MD 0.9800 . ?
C10M H10A 0.9800 . ?
C10M H10B 0.9800 . ?
C10M H10C 0.9800 . ?
C11M H11A 0.9800 . ?
C11M H11B 0.9800 . ?
C11M H11C 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
C12M H12D 0.9800 . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C7N H7NA 0.9800 . ?
C7N H7NB 0.9800 . ?
C7N H7NC 0.9800 . ?
C9N H9NA 0.9800 . ?
C9N H9NB 0.9800 . ?
C9N H9NC 0.9800 . ?
C12N H12E 0.9800 . ?
C12N H12F 0.9800 . ?
C12N H12G 0.9800 . ?
O1S C1SA 1.52(4) . ?
O1S C1SB 1.31(6) . ?
O2S C2SA 1.38(2) . ?
O2S C2SB 1.40(2) . ?
C2SA C2SB 1.55(11) . ?
O3S C3S 1.35(5) . ?
O4S C4S 1.330(17) . ?
O5S C5S 1.39(2) . ?
O6S C6S 1.33(3) . ?
O7S C7S 1.31(6) . ?
O8S C8S 1.40(2) . ?
O9S C9S 1.41(2) . ?
O10S C10S 1.404(19) . ?
O11S C11S 1.42(2) . ?
O12S C12S 1.39(2) . ?
O13S C13S 1.383(17) . ?
