#------------------------------------------------------------------------------
#$Date: 2020-12-19 04:31:10 +0100 (Sat 19 de Dec de 2020) $
#$Revision: 259999 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/61/7706138.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_7706138
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 Re3 W3'
_chemical_formula_weight         3951.18
_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                 114.1560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6800(14)
_cell_length_b                   18.9812(10)
_cell_length_c                   32.211(2)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.57
_cell_volume                     15999.6(15)
_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
_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  0.0687
_diffrn_reflns_av_unetI/netI     0.0359
_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            98263
_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         2.400
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.265
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1259 before and 0.0585 after correction. The Ratio of minimum to maximum transmission is 0.5833. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       block
_exptl_crystal_F_000             7668
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         14136
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0402
_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)+(0.0399P)²+264.2964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11089
_reflns_number_total             14136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03340e2.cif
_cod_data_source_block           3LT
_cod_original_cell_volume        15999.7(16)
_cod_database_code               7706138
_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   0.595
_shelx_estimated_absorpt_t_min   0.284
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{Re3, W3}
{Re1, W1}
{Re2, W2}
3. Restrained distances
 O4S-C4S
 1.4 with sigma of 0.02
 C9M-O9M
 1.4 with sigma of 0.01
 C9N-O9M
 1.4 with sigma of 0.01
 C2S-O2S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 C14S-O14S
 1.4 with sigma of 0.02
 O7S-C7S
 1.4 with sigma of 0.02
 O12S-C12S
 1.4 with sigma of 0.02
 O2S-C2S
 1.4 with sigma of 0.02
 O9S-C9S
 1.4 with sigma of 0.02
 O6S-C6S
 1.4 with sigma of 0.02
 C1S-O1S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 C10S-O10S
 1.4 with sigma of 0.02
 C8S-O8S
 1.4 with sigma of 0.02
 C3S-O3S
 1.4 with sigma of 0.02
 H4M-O4M
 0.85 with sigma of 0.02
 O3M-H3M
 0.87 with sigma of 0.01
 H7M-O7M
 0.85 with sigma of 0.02
 O2M-H2M
 0.87 with sigma of 0.01
 O1M-H1M
 0.87 with sigma of 0.01
 O4M-H4MA
 0.87 with sigma of 0.01
 O6M-H6M
 0.87 with sigma of 0.01
 O10M-H10M
 0.87 with sigma of 0.01
 O11M-H11M
 0.87 with sigma of 0.01
 C4M-O4M
 1.4 with sigma of 0.02
 O8M-H8M
 0.87 with sigma of 0.01
 O7M-H7MA
 0.87 with sigma of 0.01
 C12M-O12M
 1.4 with sigma of 0.02
 O5M-H5M
 0.87 with sigma of 0.01
 C12N-O12M
 1.42 with sigma of 0.01
 O12M-H12A
 0.87 with sigma of 0.01
 O12M-H12M
 0.87 with sigma of 0.01
 O9M-H9MA
 0.87 with sigma of 0.01
 O9M-H9M
 0.87 with sigma of 0.01
 H4M-Fe3
 2.67 with sigma of 0.04
 H4M-C4M
 1.87 with sigma of 0.04
 H7M-Fe4
 2.67 with sigma of 0.04
 H7M-C7M
 1.87 with sigma of 0.04
 C3M-H3M
 1.898753 with sigma of 0.02
 Fe2-H3M
 2.684541 with sigma of 0.02
 C2M-H2M
 1.935606 with sigma of 0.02
 Fe2-H2M
 2.737916 with sigma of 0.02
 C1M-H1M
 1.941766 with sigma of 0.02
 Fe2-H1M
 2.75987 with sigma of 0.02
 C4N-H4MA
 1.979831 with sigma of 0.02
 Fe3-H4MA
 2.749781 with sigma of 0.02
 C6M-H6M
 1.876725 with sigma of 0.02
 Fe3-H6M
 2.654226 with sigma of 0.02
 C10M-H10M
 1.889782 with sigma of 0.02
 C11M-H11M
 1.880301 with sigma of 0.02
 C8M-H8M
 1.911491 with sigma of 0.02
 C7N-H7MA
 1.898474 with sigma of 0.02
 Fe4-H8M
 2.693449 with sigma of 0.02
 Fe4-H7MA
 2.770857 with sigma of 0.02
 Fe5-H10M
 2.700332 with sigma of 0.02
 Fe5-H11M
 2.721432 with sigma of 0.02
 Fe3-H5M
 2.684567 with sigma of 0.02
 C5M-H5M
 1.864031 with sigma of 0.02
 C12M-H12M
 1.883862 with sigma of 0.02
 C12N-H12A
 1.884596 with sigma of 0.02
 Fe5-H12M
 2.674618 with sigma of 0.02
 Fe5-H12A
 2.579245 with sigma of 0.02
 Fe4-H9MA
 2.687144 with sigma of 0.02
 Fe4-H9M
 2.807262 with sigma of 0.02
 C9N-H9MA
 1.888401 with sigma of 0.02
 C9M-H9M
 1.894569 with sigma of 0.02
4. Rigid bond restraints
 O9M, C9N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12M, C12M, C12N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 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 0.01 and sigma for terminal
atoms of 0.02 within 3A
N8 \\sim C8: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
N7 \\sim C7: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
O6M \\sim C6M: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
O4M \\sim C4M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O12M \\sim C12M \\sim C12N: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.7A
O5M \\sim C5M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 3A
Uanis(N8) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C7M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C12M) \\sim Ueq, Uanis(C12N) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(Re3) = Uanis(W3)
Uanis(Re1) = Uanis(W1)
Uanis(Re2) = Uanis(W2)
Uanis(W3) = Uanis(Re3)
Uanis(W1) = Uanis(Re1)
Uanis(W2) = Uanis(Re2)
6. Others
 Fixed Sof: Re1(0.5) Re2(0.5) Re3(0.5) W1(0.5) W2(0.5) W3(0.5) H4MA(0.35)
 H7MA(0.5) H9M(0.6) H9MA(0.4) H12M(0.5) H12A(0.5) C4M(0.65) H4MB(0.65)
 H4MC(0.65) H4MD(0.65) C7M(0.5) H7MB(0.5) H7MC(0.5) H7MD(0.5) C9M(0.6)
 H9MB(0.6) H9MC(0.6) H9MD(0.6) C12M(0.5) H12B(0.5) H12C(0.5) H12D(0.5)
 C4N(0.35) H4NA(0.35) H4NB(0.35) H4NC(0.35) C7N(0.5) H7NA(0.5) H7NB(0.5)
 H7NC(0.5) C9N(0.4) H9NA(0.4) H9NB(0.4) H9NC(0.4) C12N(0.5) H12E(0.5) H12F(0.5)
 H12G(0.5) O1S(0.25) C1S(0.25) O2S(0.25) C2S(0.25) O3S(0.25) C3S(0.25)
 H4M(0.65) H7M(0.5) O4S(0.5) C4S(0.5) O5S(0.25) C5S(0.25) O6S(0.25) C6S(0.25)
 O7S(0.5) C7S(0.5) O8S(0.125) C8S(0.125) O9S(0.25) C9S(0.25) O10S(0.125)
 C10S(0.125) O11S(0.5) C11S(0.5) O13S(0.25) C13S(0.25) O14S(0.5) C14S(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 0.44054(2) 0.44637(2) 0.12550(2) 0.03032(9) Uani 0.5 1 d . . P A 1
Re2 Re 0.41859(2) 0.83093(2) 0.12122(2) 0.03208(9) Uani 0.5 1 d . . P B 1
Re3 Re 0.67406(2) 0.65598(2) 0.23429(2) 0.02523(8) Uani 0.5 1 d . . P C 1
W1 W 0.44054(2) 0.44637(2) 0.12550(2) 0.03032(9) Uani 0.5 1 d . . P A 2
W2 W 0.41859(2) 0.83093(2) 0.12122(2) 0.03208(9) Uani 0.5 1 d . . P B 2
W3 W 0.67406(2) 0.65598(2) 0.23429(2) 0.02523(8) Uani 0.5 1 d . . P C 2
Fe1 Fe 0.500000 0.64363(7) 0.250000 0.0154(3) Uani 1 2 d S T P . .
Fe2 Fe 0.60619(4) 0.91893(6) 0.23079(4) 0.0354(3) Uani 1 1 d D . . . .
Fe3 Fe 0.52649(5) 0.65286(7) 0.06601(4) 0.0392(3) Uani 1 1 d D . . . .
Fe4 Fe 0.28183(4) 0.62136(7) 0.08937(4) 0.0362(3) Uani 1 1 d D . . . .
Fe5 Fe 0.62947(4) 0.38303(6) 0.24706(4) 0.0309(3) Uani 1 1 d D . . . .
O1M O 0.5845(3) 1.0249(3) 0.2326(3) 0.066(2) Uani 1 1 d D . . . .
H1M H 0.597(2) 1.055(2) 0.2554(15) 0.100 Uiso 1 1 d D U . . .
O2M O 0.6213(3) 0.9456(4) 0.1741(3) 0.062(2) Uani 1 1 d D . . . .
H2M H 0.626(4) 0.9875(12) 0.1653(16) 0.092 Uiso 1 1 d D U . . .
O3M O 0.6791(2) 0.9518(3) 0.2748(3) 0.0599(19) Uani 1 1 d D . . . .
H3M H 0.6938(18) 0.990(3) 0.272(2) 0.090 Uiso 1 1 d D U . . .
O4M O 0.5650(3) 0.5802(5) 0.0407(2) 0.068(2) Uani 1 1 d D U . . .
H4MA H 0.581(5) 0.589(3) 0.023(4) 0.101 Uiso 0.35 1 d D U P D 2
O5M O 0.5659(3) 0.7314(5) 0.0474(3) 0.079(2) Uani 1 1 d D U . . .
H5M H 0.553(2) 0.773(3) 0.037(5) 0.119 Uiso 1 1 d D U . . .
O6M O 0.4707(3) 0.6570(5) -0.0005(2) 0.068(2) Uani 1 1 d D U . . .
H6M H 0.4772(14) 0.644(6) -0.0235(7) 0.102 Uiso 1 1 d D U . . .
O7M O 0.2686(2) 0.6221(4) 0.0194(2) 0.0562(18) Uani 1 1 d D . . . .
H7MA H 0.242(2) 0.608(8) -0.0042(10) 0.084 Uiso 0.5 1 d D U P E 2
O8M O 0.2196(2) 0.6904(4) 0.0728(2) 0.0518(17) Uani 1 1 d D . . . .
H8M H 0.194(2) 0.691(3) 0.0463(13) 0.078 Uiso 1 1 d D U . . .
O9M O 0.2303(3) 0.5354(4) 0.0737(3) 0.070(2) Uani 1 1 d D U . . .
H9M H 0.205(3) 0.522(2) 0.0483(15) 0.104 Uiso 0.6 1 d D U P F 1
H9MA H 0.228(3) 0.505(4) 0.052(3) 0.104 Uiso 0.4 1 d D U P G 2
O10M O 0.7068(2) 0.3727(4) 0.2936(2) 0.0539(17) Uani 1 1 d D . . . .
H10M H 0.7153(9) 0.363(5) 0.3224(8) 0.081 Uiso 1 1 d D U . . .
O11M O 0.6515(2) 0.3530(3) 0.1939(2) 0.0511(17) Uani 1 1 d D . . . .
H11M H 0.674(3) 0.320(4) 0.1967(15) 0.077 Uiso 1 1 d D U . . .
O12M O 0.6209(3) 0.2742(3) 0.2557(3) 0.0643(19) Uani 1 1 d D U . . .
H12M H 0.632(5) 0.2560(13) 0.2830(6) 0.096 Uiso 0.5 1 d D U P H 1
H12A H 0.592(3) 0.264(2) 0.256(6) 0.096 Uiso 0.5 1 d D U P I 2
N1 N 0.4771(2) 0.5703(3) 0.20324(18) 0.0186(12) Uani 1 1 d . . . . .
N2 N 0.5518(3) 0.3946(3) 0.2001(2) 0.0339(15) Uani 1 1 d . . . . .
N3 N 0.3930(3) 0.4054(3) 0.1992(2) 0.0326(15) Uani 1 1 d . . . . .
N4 N 0.3423(3) 0.5498(4) 0.1022(2) 0.0475(19) Uani 1 1 d . . . . .
N5 N 0.4854(3) 0.5723(4) 0.0826(2) 0.0418(18) Uani 1 1 d . . . . .
N6 N 0.5014(3) 0.3741(5) 0.0697(3) 0.061(2) Uani 1 1 d . . . . .
N7 N 0.4151(6) 0.2799(7) 0.1195(5) 0.125(4) Uani 1 1 d . U . . .
N8 N 0.3594(6) 0.4243(9) 0.0212(5) 0.166(6) Uani 1 1 d . U . . .
N9 N 0.4728(2) 0.7149(3) 0.20208(19) 0.0199(12) Uani 1 1 d . . . . .
N10 N 0.3332(3) 0.7067(4) 0.1030(2) 0.0435(18) Uani 1 1 d . . . . .
N11 N 0.5937(3) 0.8938(4) 0.2893(3) 0.0399(17) Uani 1 1 d . . . . .
N12 N 0.5313(3) 0.8893(4) 0.1870(3) 0.0423(18) Uani 1 1 d . . . . .
N13 N 0.4886(3) 0.7320(4) 0.0862(2) 0.0359(16) Uani 1 1 d . . . . .
N14 N 0.3597(3) 0.8167(5) 0.0105(3) 0.063(2) Uani 1 1 d . . . . .
N15 N 0.3083(5) 0.9130(9) 0.0864(5) 0.145(6) Uani 1 1 d . . . . .
N16 N 0.4403(5) 0.9791(7) 0.0824(4) 0.125(5) Uani 1 1 d . . . . .
N17 N 0.4342(2) 0.6460(3) 0.25418(18) 0.0196(12) Uani 1 1 d . . . . .
N18 N 0.6330(2) 0.8166(4) 0.2291(3) 0.0382(17) Uani 1 1 d . . . . .
N19 N 0.2914(2) 0.6217(4) 0.1577(2) 0.0348(15) Uani 1 1 d . . . . .
N20 N 0.6453(2) 0.4897(4) 0.2361(2) 0.0339(15) Uani 1 1 d . . . . .
N21 N 0.5862(3) 0.6425(4) 0.1309(2) 0.0403(17) Uani 1 1 d . . . . .
N22 N 0.7119(4) 0.7312(7) 0.1621(4) 0.097(4) Uani 1 1 d . . . . .
N23 N 0.7740(3) 0.7534(4) 0.2919(3) 0.051(2) Uani 1 1 d . . . . .
N24 N 0.7696(3) 0.5625(5) 0.2364(4) 0.076(3) Uani 1 1 d . . . . .
C1 C 0.4656(2) 0.5271(4) 0.1765(2) 0.0202(14) Uani 1 1 d . . . . .
C2 C 0.5116(3) 0.4129(4) 0.1746(2) 0.0268(16) Uani 1 1 d . . . . .
C3 C 0.4098(3) 0.4184(4) 0.1734(2) 0.0279(16) Uani 1 1 d . . . . .
C4 C 0.3769(3) 0.5141(5) 0.1102(3) 0.0368(19) Uani 1 1 d . . . . .
C5 C 0.4688(3) 0.5298(5) 0.0974(3) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.4805(3) 0.3989(5) 0.0895(3) 0.044(2) Uani 1 1 d . . . . .
C7 C 0.4233(6) 0.3396(7) 0.1207(5) 0.096(4) Uani 1 1 d . U . . .
C8 C 0.3866(6) 0.4312(9) 0.0577(5) 0.123(5) Uani 1 1 d . U . . .
C9 C 0.4539(3) 0.7542(4) 0.1738(2) 0.0220(15) Uani 1 1 d . . . . .
C10 C 0.3637(3) 0.7492(5) 0.1107(3) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.5900(3) 0.8724(4) 0.3210(3) 0.0357(19) Uani 1 1 d . . . . .
C12 C 0.4919(3) 0.8685(4) 0.1635(3) 0.0321(18) Uani 1 1 d . . . . .
C13 C 0.4644(3) 0.7677(4) 0.0982(2) 0.0320(18) Uani 1 1 d . . . . .
C14 C 0.3803(3) 0.8212(5) 0.0487(3) 0.046(2) Uani 1 1 d . . . . .
C15 C 0.3462(5) 0.8860(7) 0.0990(4) 0.086(4) Uani 1 1 d . . . . .
C16 C 0.4339(5) 0.9260(6) 0.0961(4) 0.081(4) Uani 1 1 d . . . . .
C17 C 0.3961(3) 0.6503(4) 0.2571(2) 0.0212(15) Uani 1 1 d . . . . .
C18 C 0.6462(3) 0.7598(4) 0.2310(3) 0.0292(17) Uani 1 1 d . . . . .
C19 C 0.3031(3) 0.6339(4) 0.1956(3) 0.0307(17) Uani 1 1 d . . . . .
C20 C 0.6546(3) 0.5475(4) 0.2336(2) 0.0256(16) Uani 1 1 d . . . . .
C21 C 0.6171(3) 0.6444(4) 0.1668(3) 0.0341(19) Uani 1 1 d . . . . .
C22 C 0.6986(4) 0.7049(6) 0.1870(3) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.7392(3) 0.7191(4) 0.2723(3) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.7359(3) 0.5943(5) 0.2355(4) 0.046(2) Uani 1 1 d . . . . .
C1M C 0.5313(7) 1.0487(9) 0.2042(8) 0.163(9) Uani 1 1 d D . . . .
H1MA H 0.507794 1.027603 0.215732 0.245 Uiso 1 1 calc R U . . .
H1MB H 0.521705 1.034066 0.172571 0.245 Uiso 1 1 calc R U . . .
H1MC H 0.529558 1.100183 0.205593 0.245 Uiso 1 1 calc R U . . .
C2M C 0.6074(6) 0.8984(9) 0.1338(5) 0.113(6) Uani 1 1 d D . . . .
H2MA H 0.594912 0.853357 0.140069 0.170 Uiso 1 1 calc R U . . .
H2MB H 0.637596 0.890172 0.127421 0.170 Uiso 1 1 calc R U . . .
H2MC H 0.580592 0.920684 0.107302 0.170 Uiso 1 1 calc R U . . .
C3M C 0.7146(4) 0.9131(6) 0.3123(4) 0.071(3) Uani 1 1 d D . . . .
H3MA H 0.715928 0.933192 0.340820 0.106 Uiso 1 1 calc R U . . .
H3MB H 0.748543 0.915620 0.311972 0.106 Uiso 1 1 calc R U . . .
H3MC H 0.703690 0.863752 0.309995 0.106 Uiso 1 1 calc R U . . .
C4M C 0.5555(9) 0.5125(10) 0.0320(7) 0.089(6) Uani 0.65 1 d D U P J 1
H4MB H 0.526208 0.506817 0.002634 0.134 Uiso 0.65 1 calc R U P J 1
H4MC H 0.547760 0.490784 0.056011 0.134 Uiso 0.65 1 calc R U P J 1
H4MD H 0.585535 0.489545 0.030711 0.134 Uiso 0.65 1 calc R U P J 1
C5M C 0.6142(5) 0.7285(10) 0.0474(6) 0.122(4) Uani 1 1 d D U . . .
H5MA H 0.633373 0.689288 0.066594 0.182 Uiso 1 1 calc R U . . .
H5MB H 0.632254 0.772764 0.059268 0.182 Uiso 1 1 calc R U . . .
H5MC H 0.610999 0.721215 0.016204 0.182 Uiso 1 1 calc R U . . .
C6M C 0.4185(5) 0.6738(9) -0.0163(4) 0.101(4) Uani 1 1 d D U . . .
H6MA H 0.406522 0.663155 0.007433 0.152 Uiso 1 1 calc R U . . .
H6MB H 0.399072 0.645832 -0.043525 0.152 Uiso 1 1 calc R U . . .
H6MC H 0.413657 0.724006 -0.023863 0.152 Uiso 1 1 calc R U . . .
C7M C 0.2679(8) 0.6836(14) -0.0043(8) 0.073(7) Uani 0.5 1 d D U P K 1
H7MB H 0.245609 0.718279 0.000896 0.110 Uiso 0.5 1 calc R U P K 1
H7MC H 0.255046 0.673136 -0.036920 0.110 Uiso 0.5 1 calc R U P K 1
H7MD H 0.302650 0.702593 0.006336 0.110 Uiso 0.5 1 calc R U P K 1
C8M C 0.2164(4) 0.7510(6) 0.0986(3) 0.070(3) Uani 1 1 d D . . . .
H8MA H 0.250938 0.768386 0.117061 0.104 Uiso 1 1 calc R U . . .
H8MB H 0.199664 0.737619 0.118490 0.104 Uiso 1 1 calc R U . . .
H8MC H 0.196595 0.788091 0.077654 0.104 Uiso 1 1 calc R U . . .
C9M C 0.2499(10) 0.4742(10) 0.1008(9) 0.129(8) Uani 0.6 1 d D U P L 1
H9MB H 0.256731 0.437658 0.082541 0.194 Uiso 0.6 1 calc R U P L 1
H9MC H 0.224764 0.456657 0.111742 0.194 Uiso 0.6 1 calc R U P L 1
H9MD H 0.281679 0.486023 0.126920 0.194 Uiso 0.6 1 calc R U P L 1
C10M C 0.7503(4) 0.4016(7) 0.2899(5) 0.086(4) Uani 1 1 d D . . . .
H10A H 0.767075 0.434860 0.314959 0.129 Uiso 1 1 calc R U . . .
H10B H 0.739948 0.426401 0.260827 0.129 Uiso 1 1 calc R U . . .
H10C H 0.774223 0.363763 0.291498 0.129 Uiso 1 1 calc R U . . .
C11M C 0.6357(4) 0.3837(7) 0.1508(3) 0.074(4) Uani 1 1 d D . . . .
H11A H 0.633270 0.434927 0.153409 0.110 Uiso 1 1 calc R U . . .
H11B H 0.602123 0.364928 0.130805 0.110 Uiso 1 1 calc R U . . .
H11C H 0.660483 0.372871 0.137979 0.110 Uiso 1 1 calc R U . . .
C12M C 0.6145(11) 0.2191(11) 0.2246(8) 0.084(4) Uani 0.5 1 d D U P M 1
H12B H 0.593726 0.235707 0.193641 0.126 Uiso 0.5 1 calc R U P M 1
H12C H 0.597204 0.179444 0.231802 0.126 Uiso 0.5 1 calc R U P M 1
H12D H 0.647957 0.203795 0.226580 0.126 Uiso 0.5 1 calc R U P M 1
C4N C 0.5859(11) 0.5091(15) 0.0638(10) 0.051(7) Uani 0.35 1 d D . P J 2
H4NA H 0.622926 0.512598 0.081154 0.077 Uiso 0.35 1 calc R U P J 2
H4NB H 0.578304 0.472441 0.040520 0.077 Uiso 0.35 1 calc R U P J 2
H4NC H 0.569658 0.497054 0.084366 0.077 Uiso 0.35 1 calc R U P J 2
C7N C 0.3102(9) 0.6275(15) 0.0054(8) 0.078(7) Uani 0.5 1 d D . P K 2
H7NA H 0.342305 0.634365 0.032248 0.116 Uiso 0.5 1 calc R U P K 2
H7NB H 0.304358 0.667720 -0.015219 0.116 Uiso 0.5 1 calc R U P K 2
H7NC H 0.312251 0.584186 -0.010292 0.116 Uiso 0.5 1 calc R U P K 2
C9N C 0.1834(9) 0.533(2) 0.0787(14) 0.112(7) Uani 0.4 1 d D U P L 2
H9NA H 0.179048 0.577373 0.092533 0.168 Uiso 0.4 1 calc R U P L 2
H9NB H 0.183726 0.493572 0.098152 0.168 Uiso 0.4 1 calc R U P L 2
H9NC H 0.155164 0.527699 0.048688 0.168 Uiso 0.4 1 calc R U P L 2
C12N C 0.6523(9) 0.2141(10) 0.2684(10) 0.085(5) Uani 0.5 1 d D U P M 2
H12E H 0.635055 0.174930 0.248076 0.128 Uiso 0.5 1 calc R U P M 2
H12F H 0.658866 0.201221 0.299812 0.128 Uiso 0.5 1 calc R U P M 2
H12G H 0.684719 0.224127 0.266278 0.128 Uiso 0.5 1 calc R U P M 2
O1S O 0.4703(17) 0.223(2) 0.2579(16) 0.097(12) Uiso 0.25 1 d D . P N 1
C1S C 0.486(3) 0.245(3) 0.224(2) 0.095(18) Uiso 0.25 1 d D . P N 1
O2S O 0.4589(11) 0.2174(17) 0.2269(13) 0.080(10) Uiso 0.25 1 d D . P O 2
C2S C 0.500000 0.2612(18) 0.250000 0.072(10) Uiso 0.5 2 d DS . P O 2
O3S O 0.3514(11) 0.2202(15) 0.1580(10) 0.061(7) Uiso 0.25 1 d D . P P 1
C3S C 0.312(3) 0.215(6) 0.173(3) 0.18(4) Uiso 0.25 1 d D . P P 1
H4M H 0.597(2) 0.589(5) 0.048(6) 0.276 Uiso 0.65 1 d D U P Q 1
H7M H 0.276(8) 0.587(3) 0.007(3) 0.276 Uiso 0.5 1 d D U P R 1
O4S O 0.6730(12) 0.4183(17) 0.5718(11) 0.173(11) Uiso 0.5 1 d D . P . .
C4S C 0.7150(14) 0.441(2) 0.6091(12) 0.135(13) Uiso 0.5 1 d D . P . .
O5S O 0.7317(11) 0.5003(15) 0.5295(10) 0.061(7) Uiso 0.25 1 d D . P . .
C5S C 0.769(3) 0.468(4) 0.517(3) 0.15(3) Uiso 0.25 1 d D . P . .
O6S O 0.5318(19) 0.843(2) 0.6106(17) 0.126(16) Uiso 0.25 1 d D . P S 2
C6S C 0.540(2) 0.773(2) 0.625(2) 0.095(17) Uiso 0.25 1 d D . P S 2
O7S O 0.4788(9) 0.8542(12) 0.4920(9) 0.109(7) Uiso 0.5 1 d D . P T 1
C7S C 0.5163(11) 0.8921(17) 0.4859(11) 0.108(10) Uiso 0.5 1 d D . P T 1
O8S O 0.4522(18) 0.862(2) 0.4674(14) 0.040(11) Uiso 0.125 1 d D . P U 2
C8S C 0.4819(19) 0.831(3) 0.5103(15) 0.022(12) Uiso 0.125 1 d D . P U 2
O9S O 0.4913(10) 0.8953(15) 0.5765(9) 0.062(8) Uiso 0.25 1 d D . P V 1
C9S C 0.4405(10) 0.898(2) 0.5419(11) 0.040(8) Uiso 0.25 1 d D . P V 1
O10S O 0.482(2) 0.836(3) 0.5980(18) 0.057(14) Uiso 0.125 1 d D . P W 3
C10S C 0.453(3) 0.882(4) 0.562(3) 0.06(2) Uiso 0.125 1 d D . P W 3
O11S O 0.2370(7) 0.8062(10) 0.3765(6) 0.092(5) Uiso 0.5 1 d D . P X 2
C11S C 0.2007(16) 0.770(2) 0.3867(17) 0.177(18) Uiso 0.5 1 d D . P X 2
O12S O 0.3924(5) 1.0725(7) 0.3641(4) 0.139(4) Uiso 1 1 d D . . Y 1
C12S C 0.3452(9) 1.1057(16) 0.3570(10) 0.228(13) Uiso 1 1 d D . . Y 1
O13S O 0.4066(12) 1.0886(16) 0.1960(10) 0.062(8) Uiso 0.25 1 d D . P Z 2
C13S C 0.3595(16) 1.067(3) 0.164(2) 0.097(19) Uiso 0.25 1 d D . P Z 2
O14S O 0.3925(10) 1.0706(13) 0.1592(8) 0.128(8) Uiso 0.5 1 d D . P A 1
C14S C 0.3716(11) 1.0854(14) 0.1885(9) 0.073(7) Uiso 0.5 1 d D . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 Re1 C1 73.8(3) . . ?
C2 Re1 C3 86.6(3) . . ?
C2 Re1 C4 146.7(3) . . ?
C2 Re1 C5 97.1(3) . . ?
C2 Re1 C6 73.2(3) . . ?
C2 Re1 C8 144.0(4) . . ?
C3 Re1 C1 74.5(3) . . ?
C3 Re1 C5 146.1(3) . . ?
C4 Re1 C1 74.4(3) . . ?
C4 Re1 C3 75.4(3) . . ?
C4 Re1 C5 83.8(3) . . ?
C4 Re1 C6 137.1(3) . . ?
C5 Re1 C1 74.3(3) . . ?
C6 Re1 C1 129.2(3) . . ?
C6 Re1 C3 139.5(3) . . ?
C6 Re1 C5 72.6(3) . . ?
C7 Re1 C1 138.5(5) . . ?
C7 Re1 C2 83.6(5) . . ?
C7 Re1 C3 69.8(4) . . ?
C7 Re1 C4 114.8(5) . . ?
C7 Re1 C5 144.1(4) . . ?
C7 Re1 C6 73.3(4) . . ?
C7 Re1 C8 74.9(7) . . ?
C8 Re1 C1 139.6(5) . . ?
C8 Re1 C3 111.6(6) . . ?
C8 Re1 C4 69.3(4) . . ?
C8 Re1 C5 84.7(6) . . ?
C8 Re1 C6 73.2(5) . . ?
C9 Re2 C15 131.8(4) . . ?
C10 Re2 C9 73.2(3) . . ?
C10 Re2 C14 75.5(3) . . ?
C10 Re2 C15 75.7(5) . . ?
C11 Re2 C9 75.3(3) 2_655 . ?
C11 Re2 C10 93.8(3) 2_655 . ?
C11 Re2 C14 142.7(3) 2_655 . ?
C11 Re2 C15 70.9(4) 2_655 . ?
C12 Re2 C9 72.3(3) . . ?
C12 Re2 C10 145.5(3) . . ?
C12 Re2 C11 75.6(3) . 2_655 ?
C12 Re2 C13 79.7(3) . . ?
C12 Re2 C14 131.6(3) . . ?
C12 Re2 C15 128.2(5) . . ?
C13 Re2 C9 74.5(3) . . ?
C13 Re2 C10 93.2(3) . . ?
C13 Re2 C11 145.5(3) . 2_655 ?
C13 Re2 C14 71.6(3) . . ?
C13 Re2 C15 143.4(4) . . ?
C14 Re2 C9 131.8(3) . . ?
C14 Re2 C15 71.8(4) . . ?
C16 Re2 C9 141.5(4) . . ?
C16 Re2 C10 145.2(4) . . ?
C16 Re2 C11 97.8(5) . 2_655 ?
C16 Re2 C12 69.3(4) . . ?
C16 Re2 C13 95.5(5) . . ?
C16 Re2 C14 75.4(4) . . ?
C16 Re2 C15 77.3(5) . . ?
C18 Re3 C17 72.4(3) . 2_655 ?
C18 Re3 C19 100.6(3) . 2_655 ?
C18 Re3 C20 144.0(3) . . ?
C18 Re3 C21 85.9(3) . . ?
C18 Re3 C22 77.7(4) . . ?
C18 Re3 C23 74.3(3) . . ?
C18 Re3 C24 144.6(3) . . ?
C19 Re3 C17 75.5(3) 2_655 2_655 ?
C19 Re3 C20 77.6(3) 2_655 . ?
C19 Re3 C21 147.2(3) 2_655 . ?
C19 Re3 C22 142.9(3) 2_655 . ?
C19 Re3 C23 71.6(3) 2_655 . ?
C20 Re3 C17 72.4(3) . 2_655 ?
C20 Re3 C22 125.1(4) . . ?
C20 Re3 C23 135.4(3) . . ?
C21 Re3 C17 76.0(3) . 2_655 ?
C21 Re3 C20 78.6(3) . . ?
C21 Re3 C22 69.9(3) . . ?
C21 Re3 C23 140.3(3) . . ?
C22 Re3 C17 135.7(3) . 2_655 ?
C23 Re3 C17 127.0(3) . 2_655 ?
C23 Re3 C22 72.4(4) . . ?
C24 Re3 C17 142.7(3) . 2_655 ?
C24 Re3 C19 88.9(3) . 2_655 ?
C24 Re3 C20 71.3(3) . . ?
C24 Re3 C21 104.4(3) . . ?
C24 Re3 C22 74.5(4) . . ?
C24 Re3 C23 76.6(3) . . ?
C2 W1 C1 73.8(3) . . ?
C2 W1 C3 86.6(3) . . ?
C2 W1 C4 146.7(3) . . ?
C2 W1 C5 97.1(3) . . ?
C2 W1 C6 73.2(3) . . ?
C2 W1 C8 144.0(4) . . ?
C3 W1 C1 74.5(3) . . ?
C3 W1 C5 146.1(3) . . ?
C4 W1 C1 74.4(3) . . ?
C4 W1 C3 75.4(3) . . ?
C4 W1 C5 83.8(3) . . ?
C4 W1 C6 137.1(3) . . ?
C5 W1 C1 74.3(3) . . ?
C6 W1 C1 129.2(3) . . ?
C6 W1 C3 139.5(3) . . ?
C6 W1 C5 72.6(3) . . ?
C7 W1 C1 138.5(5) . . ?
C7 W1 C2 83.6(5) . . ?
C7 W1 C3 69.8(4) . . ?
C7 W1 C4 114.8(5) . . ?
C7 W1 C5 144.1(4) . . ?
C7 W1 C6 73.3(4) . . ?
C7 W1 C8 74.9(7) . . ?
C8 W1 C1 139.6(5) . . ?
C8 W1 C3 111.6(6) . . ?
C8 W1 C4 69.3(4) . . ?
C8 W1 C5 84.7(6) . . ?
C8 W1 C6 73.2(5) . . ?
C9 W2 C15 131.8(4) . . ?
C10 W2 C9 73.2(3) . . ?
C10 W2 C14 75.5(3) . . ?
C10 W2 C15 75.7(5) . . ?
C11 W2 C9 75.3(3) 2_655 . ?
C11 W2 C10 93.8(3) 2_655 . ?
C11 W2 C14 142.7(3) 2_655 . ?
C11 W2 C15 70.9(4) 2_655 . ?
C12 W2 C9 72.3(3) . . ?
C12 W2 C10 145.5(3) . . ?
C12 W2 C11 75.6(3) . 2_655 ?
C12 W2 C13 79.7(3) . . ?
C12 W2 C14 131.6(3) . . ?
C12 W2 C15 128.2(5) . . ?
C13 W2 C9 74.5(3) . . ?
C13 W2 C10 93.2(3) . . ?
C13 W2 C11 145.5(3) . 2_655 ?
C13 W2 C14 71.6(3) . . ?
C13 W2 C15 143.4(4) . . ?
C14 W2 C9 131.8(3) . . ?
C14 W2 C15 71.8(4) . . ?
C16 W2 C9 141.5(4) . . ?
C16 W2 C10 145.2(4) . . ?
C16 W2 C11 97.8(5) . 2_655 ?
C16 W2 C12 69.3(4) . . ?
C16 W2 C13 95.5(5) . . ?
C16 W2 C14 75.4(4) . . ?
C16 W2 C15 77.3(5) . . ?
C18 W3 C17 72.4(3) . 2_655 ?
C18 W3 C19 100.6(3) . 2_655 ?
C18 W3 C20 144.0(3) . . ?
C18 W3 C21 85.9(3) . . ?
C18 W3 C22 77.7(4) . . ?
C18 W3 C23 74.3(3) . . ?
C18 W3 C24 144.6(3) . . ?
C19 W3 C17 75.5(3) 2_655 2_655 ?
C19 W3 C20 77.6(3) 2_655 . ?
C19 W3 C21 147.2(3) 2_655 . ?
C19 W3 C22 142.9(3) 2_655 . ?
C19 W3 C23 71.6(3) 2_655 . ?
C20 W3 C17 72.4(3) . 2_655 ?
C20 W3 C22 125.1(4) . . ?
C20 W3 C23 135.4(3) . . ?
C21 W3 C17 76.0(3) . 2_655 ?
C21 W3 C20 78.6(3) . . ?
C21 W3 C22 69.9(3) . . ?
C21 W3 C23 140.3(3) . . ?
C22 W3 C17 135.7(3) . 2_655 ?
C23 W3 C17 127.0(3) . 2_655 ?
C23 W3 C22 72.4(4) . . ?
C24 W3 C17 142.7(3) . 2_655 ?
C24 W3 C19 88.9(3) . 2_655 ?
C24 W3 C20 71.3(3) . . ?
C24 W3 C21 104.4(3) . . ?
C24 W3 C22 74.5(4) . . ?
C24 W3 C23 76.6(3) . . ?
N1 Fe1 N1 89.3(3) 2_655 . ?
N1 Fe1 N9 176.5(2) . 2_655 ?
N1 Fe1 N9 176.5(2) 2_655 . ?
N1 Fe1 N9 89.1(2) 2_655 2_655 ?
N1 Fe1 N9 89.1(2) . . ?
N9 Fe1 N9 92.6(3) 2_655 . ?
N17 Fe1 N1 89.6(2) 2_655 . ?
N17 Fe1 N1 92.3(2) 2_655 2_655 ?
N17 Fe1 N1 89.6(2) . 2_655 ?
N17 Fe1 N1 92.3(2) . . ?
N17 Fe1 N9 87.4(2) . . ?
N17 Fe1 N9 87.4(2) 2_655 2_655 ?
N17 Fe1 N9 90.8(2) . 2_655 ?
N17 Fe1 N9 90.8(2) 2_655 . ?
N17 Fe1 N17 177.4(3) . 2_655 ?
O2M Fe2 O1M 87.8(3) . . ?
O2M Fe2 N11 177.9(3) . . ?
O2M Fe2 N12 89.9(3) . . ?
O3M Fe2 O1M 85.5(3) . . ?
O3M Fe2 O2M 90.7(3) . . ?
O3M Fe2 N11 87.1(3) . . ?
O3M Fe2 N12 177.7(3) . . ?
O3M Fe2 N18 91.1(3) . . ?
N11 Fe2 O1M 91.8(3) . . ?
N12 Fe2 O1M 92.4(3) . . ?
N12 Fe2 N11 92.2(3) . . ?
N18 Fe2 O1M 175.6(3) . . ?
N18 Fe2 O2M 89.5(3) . . ?
N18 Fe2 N11 90.7(3) . . ?
N18 Fe2 N12 91.1(3) . . ?
O4M Fe3 N5 93.3(3) . . ?
O5M Fe3 O4M 85.8(3) . . ?
O5M Fe3 N5 178.1(3) . . ?
O5M Fe3 N13 89.3(3) . . ?
O6M Fe3 O4M 86.1(3) . . ?
O6M Fe3 O5M 87.5(3) . . ?
O6M Fe3 N5 90.8(3) . . ?
O6M Fe3 N13 90.9(3) . . ?
O6M Fe3 N21 175.0(3) . . ?
N13 Fe3 O4M 174.3(3) . . ?
N13 Fe3 N5 91.5(3) . . ?
N21 Fe3 O4M 88.9(3) . . ?
N21 Fe3 O5M 92.0(3) . . ?
N21 Fe3 N5 89.6(3) . . ?
N21 Fe3 N13 94.1(3) . . ?
O8M Fe4 O7M 87.9(3) . . ?
O8M Fe4 O9M 89.0(3) . . ?
O8M Fe4 N4 176.8(3) . . ?
O8M Fe4 N10 91.3(3) . . ?
O8M Fe4 N19 89.8(2) . . ?
O9M Fe4 O7M 87.0(3) . . ?
N4 Fe4 O7M 89.3(3) . . ?
N4 Fe4 O9M 89.3(3) . . ?
N4 Fe4 N10 90.3(3) . . ?
N10 Fe4 O7M 91.3(3) . . ?
N10 Fe4 O9M 178.3(3) . . ?
N19 Fe4 O7M 177.4(3) . . ?
N19 Fe4 O9M 91.8(3) . . ?
N19 Fe4 N4 92.9(3) . . ?
N19 Fe4 N10 89.9(3) . . ?
O10M Fe5 O11M 88.6(3) . . ?
O10M Fe5 N2 179.4(3) . . ?
O10M Fe5 N3 91.1(3) . 2_655 ?
O10M Fe5 N20 88.5(3) . . ?
O11M Fe5 N2 91.4(2) . . ?
O11M Fe5 N20 88.1(3) . . ?
O12M Fe5 O10M 87.7(3) . . ?
O12M Fe5 O11M 86.2(3) . . ?
O12M Fe5 N2 92.9(3) . . ?
O12M Fe5 N3 89.9(3) . 2_655 ?
O12M Fe5 N20 173.2(3) . . ?
N2 Fe5 N20 90.9(3) . . ?
N3 Fe5 O11M 176.0(3) 2_655 . ?
N3 Fe5 N2 88.9(2) 2_655 . ?
N3 Fe5 N20 95.8(2) 2_655 . ?
Fe2 O1M H1M 128(2) . . ?
C1M O1M Fe2 120.7(8) . . ?
C1M O1M H1M 106(2) . . ?
Fe2 O2M H2M 128(2) . . ?
C2M O2M Fe2 122.3(7) . . ?
C2M O2M H2M 107(2) . . ?
Fe2 O3M H3M 125.0(17) . . ?
C3M O3M Fe2 126.3(6) . . ?
C3M O3M H3M 108.5(16) . . ?
Fe3 O4M H4MA 127(2) . . ?
Fe3 O4M H4M 115(4) . . ?
C4M O4M Fe3 128.3(11) . . ?
C4M O4M H4M 110(4) . . ?
C4N O4M Fe3 123.0(11) . . ?
C4N O4M H4MA 107(3) . . ?
Fe3 O5M H5M 122.7(17) . . ?
C5M O5M Fe3 128.7(9) . . ?
C5M O5M H5M 108.5(17) . . ?
Fe3 O6M H6M 121.5(16) . . ?
C6M O6M Fe3 129.5(6) . . ?
C6M O6M H6M 108.9(16) . . ?
Fe4 O7M H7MA 129(2) . . ?
Fe4 O7M H7M 121(4) . . ?
C7M O7M Fe4 123.0(12) . . ?
C7M O7M H7M 111(4) . . ?
C7N O7M Fe4 121.3(10) . . ?
C7N O7M H7MA 107(2) . . ?
Fe4 O8M H8M 123.6(17) . . ?
C8M O8M Fe4 126.8(5) . . ?
C8M O8M H8M 108.7(17) . . ?
Fe4 O9M H9M 132(3) . . ?
Fe4 O9M H9MA 121(2) . . ?
C9M O9M Fe4 114.9(12) . . ?
C9M O9M H9M 108(2) . . ?
C9N O9M Fe4 126.5(17) . . ?
C9N O9M H9MA 108(2) . . ?
Fe5 O10M H10M 121.8(18) . . ?
C10M O10M Fe5 127.6(7) . . ?
C10M O10M H10M 107.2(19) . . ?
Fe5 O11M H11M 123.6(16) . . ?
C11M O11M Fe5 127.1(5) . . ?
C11M O11M H11M 109.3(16) . . ?
Fe5 O12M H12M 120(2) . . ?
Fe5 O12M H12A 112.5(17) . . ?
C12M O12M Fe5 128.4(12) . . ?
C12M O12M H12M 108(2) . . ?
C12N O12M Fe5 137.5(11) . . ?
C12N O12M H12A 108.9(18) . . ?
C1 N1 Fe1 177.5(5) . . ?
C2 N2 Fe5 168.4(6) . . ?
C3 N3 Fe5 173.3(6) . 2_655 ?
C4 N4 Fe4 176.1(8) . . ?
C5 N5 Fe3 170.3(7) . . ?
C9 N9 Fe1 175.3(5) . . ?
C10 N10 Fe4 175.0(7) . . ?
C11 N11 Fe2 171.5(7) . . ?
C12 N12 Fe2 175.3(7) . . ?
C13 N13 Fe3 170.7(7) . . ?
C17 N17 Fe1 177.1(6) . . ?
C18 N18 Fe2 174.2(7) . . ?
C19 N19 Fe4 165.5(7) . . ?
C20 N20 Fe5 174.8(6) . . ?
C21 N21 Fe3 172.4(7) . . ?
N1 C1 Re1 177.5(6) . . ?
N1 C1 W1 177.5(6) . . ?
N2 C2 Re1 176.5(6) . . ?
N2 C2 W1 176.5(6) . . ?
N3 C3 Re1 178.1(7) . . ?
N3 C3 W1 178.1(7) . . ?
N4 C4 Re1 178.9(8) . . ?
N4 C4 W1 178.9(8) . . ?
N5 C5 Re1 177.3(7) . . ?
N5 C5 W1 177.3(7) . . ?
N6 C6 Re1 178.9(9) . . ?
N6 C6 W1 178.9(9) . . ?
N7 C7 Re1 177.8(19) . . ?
N7 C7 W1 177.8(19) . . ?
N8 C8 Re1 177(2) . . ?
N8 C8 W1 177(2) . . ?
N9 C9 Re2 178.6(7) . . ?
N9 C9 W2 178.6(7) . . ?
N10 C10 Re2 176.8(7) . . ?
N10 C10 W2 176.8(7) . . ?
N11 C11 Re2 178.4(7) . 2_655 ?
N12 C12 Re2 178.8(8) . . ?
N12 C12 W2 178.8(8) . . ?
N13 C13 Re2 178.1(7) . . ?
N13 C13 W2 178.1(7) . . ?
N14 C14 Re2 179.1(10) . . ?
N14 C14 W2 179.1(10) . . ?
N15 C15 Re2 177.9(17) . . ?
N15 C15 W2 177.9(17) . . ?
N16 C16 Re2 177.0(15) . . ?
N16 C16 W2 177.0(15) . . ?
N17 C17 Re3 177.3(6) . 2_655 ?
N18 C18 Re3 177.3(6) . . ?
N18 C18 W3 177.3(6) . . ?
N19 C19 Re3 179.0(7) . 2_655 ?
N20 C20 Re3 175.9(6) . . ?
N20 C20 W3 175.9(6) . . ?
N21 C21 Re3 175.7(7) . . ?
N21 C21 W3 175.7(7) . . ?
N22 C22 Re3 179.5(14) . . ?
N22 C22 W3 179.5(14) . . ?
N23 C23 Re3 178.7(8) . . ?
N23 C23 W3 178.7(8) . . ?
N24 C24 Re3 178.6(10) . . ?
N24 C24 W3 178.6(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 . . ?
C1S O1S C1S 71(6) 2_655 . ?
O1S C1S O1S 97(5) 2_655 . ?
O1S C1S C1S 59(4) 2_655 2_655 ?
O1S C1S C1S 50(3) . 2_655 ?
O2S C2S O2S 106(4) 2_655 . ?
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 2.144(7) . ?
Re1 C2 2.103(8) . ?
Re1 C3 2.134(8) . ?
Re1 C4 2.119(9) . ?
Re1 C5 2.142(10) . ?
Re1 C6 2.134(8) . ?
Re1 C7 2.076(14) . ?
Re1 C8 2.118(13) . ?
Re2 C9 2.148(7) . ?
Re2 C10 2.135(9) . ?
Re2 C11 2.126(9) 2_655 ?
Re2 C12 2.109(8) . ?
Re2 C13 2.124(9) . ?
Re2 C14 2.145(9) . ?
Re2 C15 2.168(10) . ?
Re2 C16 2.096(11) . ?
Re3 C17 2.143(7) 2_655 ?
Re3 C18 2.112(8) . ?
Re3 C19 2.120(8) 2_655 ?
Re3 C20 2.132(8) . ?
Re3 C21 2.130(9) . ?
Re3 C22 2.134(9) . ?
Re3 C23 2.133(9) . ?
Re3 C24 2.112(8) . ?
W1 C1 2.144(7) . ?
W1 C2 2.103(8) . ?
W1 C3 2.134(8) . ?
W1 C4 2.119(9) . ?
W1 C5 2.142(10) . ?
W1 C6 2.134(8) . ?
W1 C7 2.076(14) . ?
W1 C8 2.118(13) . ?
W2 C9 2.148(7) . ?
W2 C10 2.135(9) . ?
W2 C11 2.126(9) 2_655 ?
W2 C12 2.109(8) . ?
W2 C13 2.124(9) . ?
W2 C14 2.145(9) . ?
W2 C15 2.168(10) . ?
W2 C16 2.096(11) . ?
W3 C17 2.143(7) 2_655 ?
W3 C18 2.112(8) . ?
W3 C19 2.120(8) 2_655 ?
W3 C20 2.132(8) . ?
W3 C21 2.130(9) . ?
W3 C22 2.134(9) . ?
W3 C23 2.133(9) . ?
W3 C24 2.112(8) . ?
Fe1 N1 1.956(6) . ?
Fe1 N1 1.956(6) 2_655 ?
Fe1 N9 1.958(6) 2_655 ?
Fe1 N9 1.958(6) . ?
Fe1 N17 1.948(5) 2_655 ?
Fe1 N17 1.948(5) . ?
Fe2 O1M 2.113(6) . ?
Fe2 O2M 2.104(7) . ?
Fe2 O3M 2.085(6) . ?
Fe2 N11 2.111(8) . ?
Fe2 N12 2.107(8) . ?
Fe2 N18 2.098(7) . ?
Fe3 O4M 2.127(7) . ?
Fe3 O5M 2.101(8) . ?
Fe3 O6M 2.087(6) . ?
Fe3 N5 2.127(8) . ?
Fe3 N13 2.107(7) . ?
Fe3 N21 2.101(7) . ?
Fe4 O7M 2.128(6) . ?
Fe4 O8M 2.100(6) . ?
Fe4 O9M 2.119(7) . ?
Fe4 N4 2.106(8) . ?
Fe4 N10 2.112(8) . ?
Fe4 N19 2.102(7) . ?
Fe5 O10M 2.117(6) . ?
Fe5 O11M 2.130(6) . ?
Fe5 O12M 2.112(7) . ?
Fe5 N2 2.131(7) . ?
Fe5 N3 2.123(7) 2_655 ?
Fe5 N20 2.135(7) . ?
O1M H1M 0.877(10) . ?
O1M C1M 1.491(18) . ?
O2M H2M 0.870(10) . ?
O2M C2M 1.492(16) . ?
O3M H3M 0.871(9) . ?
O3M C3M 1.425(12) . ?
O4M H4MA 0.871(10) . ?
O4M C4M 1.320(16) . ?
O4M C4N 1.54(3) . ?
O4M H4M 0.87(2) . ?
O5M H5M 0.872(10) . ?
O5M C5M 1.386(14) . ?
O6M H6M 0.870(9) . ?
O6M C6M 1.405(13) . ?
O7M H7MA 0.872(10) . ?
O7M C7M 1.39(2) . ?
O7M C7N 1.44(2) . ?
O7M H7M 0.85(2) . ?
O8M H8M 0.872(9) . ?
O8M C8M 1.441(12) . ?
O9M H9M 0.878(10) . ?
O9M H9MA 0.875(10) . ?
O9M C9M 1.424(10) . ?
O9M C9N 1.417(10) . ?
O10M H10M 0.874(10) . ?
O10M C10M 1.414(13) . ?
O11M H11M 0.873(9) . ?
O11M C11M 1.400(11) . ?
O12M H12M 0.874(10) . ?
O12M H12A 0.872(10) . ?
O12M C12M 1.408(16) . ?
O12M C12N 1.406(9) . ?
N1 C1 1.136(8) . ?
N2 C2 1.161(10) . ?
N3 C3 1.144(10) . ?
N4 C4 1.141(10) . ?
N5 C5 1.136(11) . ?
N6 C6 1.140(11) . ?
N7 C7 1.156(16) . ?
N8 C8 1.119(16) . ?
N9 C9 1.130(8) . ?
N10 C10 1.141(11) . ?
N11 C11 1.144(11) . ?
N12 C12 1.142(10) . ?
N13 C13 1.145(10) . ?
N14 C14 1.127(11) . ?
N15 C15 1.117(14) . ?
N16 C16 1.143(14) . ?
N17 C17 1.136(9) . ?
N18 C18 1.137(10) . ?
N19 C19 1.151(10) . ?
N20 C20 1.140(10) . ?
N21 C21 1.133(10) . ?
N22 C22 1.135(12) . ?
N23 C23 1.141(11) . ?
N24 C24 1.130(11) . ?
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 C1S 1.39(2) . ?
O1S C1S 1.23(7) 2_655 ?
C1S C1S 1.52(12) 2_655 ?
O2S C2S 1.384(14) . ?
O3S C3S 1.39(2) . ?
O4S C4S 1.378(19) . ?
O5S C5S 1.42(2) . ?
O6S C6S 1.39(2) . ?
O7S C7S 1.373(18) . ?
O8S C8S 1.42(2) . ?
O9S C9S 1.430(19) . ?
O10S C10S 1.41(2) . ?
O11S C11S 1.393(19) . ?
O12S C12S 1.425(17) . ?
O13S C13S 1.38(2) . ?
O14S C14S 1.338(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1S O1S C1S O1S 39(7) 2_655 . . 2_655 ?
