#------------------------------------------------------------------------------
#$Date: 2020-12-19 04:31:10 +0100 (Sat 19 de Dec de 2020) $
#$Revision: 259999 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/61/7706137.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_7706137
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                 114.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.783(2)
_cell_length_b                   19.2494(15)
_cell_length_c                   32.457(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    240
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.55
_cell_volume                     16407(2)
_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      240
_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  0.0615
_diffrn_reflns_av_unetI/netI     0.0401
_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            76114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.387
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.171
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0809 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.7791. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.601
_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         0.992
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0350
_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)+(0.0304P)²+106.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11467
_reflns_number_total             14496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03340e2.cif
_cod_data_source_block           2HT
_cod_database_code               7706137
_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   0.600
_shelx_estimated_absorpt_t_min   0.325
_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}
{Re2, W2}
{Re1, W1}
3. Restrained distances
 C17S-O17S
 1.4 with sigma of 0.02
 C13S-O13S
 1.4 with sigma of 0.02
 O7S-C7S
 1.4 with sigma of 0.02
 C4S-O4S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 O15S-C15S
 1.4 with sigma of 0.02
 C2S-O1S
 1.4 with sigma of 0.02
 C1S-O2S
 1.4 with sigma of 0.02
 O14S-C14S
 1.4 with sigma of 0.02
 O12S-C12S
 1.4 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 O6S-C6S
 1.4 with sigma of 0.02
 C16S-O16S
 1.4 with sigma of 0.02
 C5S-O5S
 1.4 with sigma of 0.02
 O18S-C18S
 1.4 with sigma of 0.02
 O20S-C20S
 1.4 with sigma of 0.02
 O19S-C19S
 1.4 with sigma of 0.02
 O1M-H1M
 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
 O6M-H6M
 0.85 with sigma of 0.01
 O5M-H5M
 0.85 with sigma of 0.01
 O5M-H5MA
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O12M-H12M
 0.85 with sigma of 0.01
 O10M-H10M
 0.85 with sigma of 0.01
 O8M-H8M
 0.85 with sigma of 0.01
 O9M-H9M
 0.85 with sigma of 0.01
 O7M-H7MA
 0.85 with sigma of 0.01
 O7M-H7M
 0.85 with sigma of 0.01
 O8S-C8S
 1.4 with sigma of 0.02
 C10S-O10S
 1.4 with sigma of 0.02
 H1MA-O1M
 0.85 with sigma of 0.02
 H4M-O4M
 0.85 with sigma of 0.02
 Fe2-H1M
 2.699593 with sigma of 0.02
 C3M-H3M
 1.890789 with sigma of 0.02
 Fe2-H3M
 2.677567 with sigma of 0.02
 C2M-H2M
 1.85557 with sigma of 0.02
 Fe2-H2M
 2.720065 with sigma of 0.02
 C6M-H6M
 1.864928 with sigma of 0.02
 Fe3-H6M
 2.671816 with sigma of 0.02
 C5M-H5M
 1.847628 with sigma of 0.02
 Fe3-H5M
 2.685005 with sigma of 0.02
 C5N-H5MA
 1.847413 with sigma of 0.02
 Fe3-H5MA
 2.718875 with sigma of 0.02
 C11M-H11M
 1.923062 with sigma of 0.02
 Fe5-H11M
 2.765119 with sigma of 0.02
 C12M-H12M
 1.918122 with sigma of 0.02
 Fe5-H12M
 2.705272 with sigma of 0.02
 C10M-H10M
 1.886885 with sigma of 0.02
 Fe5-H10M
 2.68757 with sigma of 0.02
 C8M-H8M
 1.936397 with sigma of 0.02
 Fe4-H8M
 2.751743 with sigma of 0.02
 C9M-H9M
 1.888799 with sigma of 0.02
 Fe4-H9M
 2.703249 with sigma of 0.02
 C7N-H7MA
 1.9262 with sigma of 0.02
 Fe4-H7MA
 2.766595 with sigma of 0.02
 C7M-H7M
 1.880201 with sigma of 0.02
 Fe4-H7M
 2.765711 with sigma of 0.02
 H4M-Fe3
 2.65 with sigma of 0.04
 H4M-C4M
 1.86 with sigma of 0.04
 C1M-H1M
 1.906377 with sigma of 0.02
4. Rigid bond restraints
 O4M, C4M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8M, C8M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1M, C1N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O4M \\sim C4M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O8M \\sim C8M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O1M \\sim C1M \\sim C1N: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Uanis(C7M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(N14) \\sim Ueq: with sigma of 0.02 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(Re2) = Uanis(W2)
Uanis(W2) = Uanis(Re2)
Uanis(Re3) = Uanis(W3)
Uanis(W1) = Uanis(Re1)
Uanis(Re1) = Uanis(W1)
6. Others
 Fixed Sof: Re1(0.66667) Re2(0.66667) Re3(0.66667) W1(0.33333) W2(0.33333)
 W3(0.33333) H1M(0.5) H5M(0.55) H5MA(0.45) H7M(0.5) H7MA(0.5) C1M(0.5)
 H1MB(0.5) H1MC(0.5) H1MD(0.5) C5M(0.55) H5MB(0.55) H5MC(0.55) H5MD(0.55)
 C7M(0.5) H7MB(0.5) H7MC(0.5) H7MD(0.5) C1N(0.5) H1NA(0.5) H1NB(0.5) H1NC(0.5)
 C5N(0.45) H5NA(0.45) H5NB(0.45) H5NC(0.45) C7N(0.5) H7NA(0.5) H7NB(0.5)
 H7NC(0.5) O1S(0.5) C2S(0.5) O2S(0.25) C1S(0.25) O3S(0.25) C3S(0.25) O4S(0.25)
 C4S(0.25) O5S(0.125) C5S(0.125) O6S(0.25) C6S(0.25) O7S(0.25) C7S(0.25)
 O8S(0.25) C8S(0.25) O9S(0.25) C9S(0.25) O10S(0.125) C10S(0.125) H1MA(0.5)
 O11S(0.25) C11S(0.25) O12S(0.25) C12S(0.25) O13S(0.5) C13S(0.5) O14S(0.25)
 C14S(0.25) O15S(0.25) C15S(0.25) O16S(0.25) C16S(0.25) O17S(0.25) C17S(0.25)
 O18S(0.125) C18S(0.125) O19S(0.25) C19S(0.25) O20S(0.125) C20S(0.125)
7.a Idealised Me refined as rotating group:
 C1M(H1MB,H1MC,H1MD), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), C4M(H4MA,H4MB,
 H4MC), C5M(H5MB,H5MC,H5MD), C6M(H6MA,H6MB,H6MC), C7M(H7MB,H7MC,H7MD), C8M(H8MA,
 H8MB,H8MC), C9M(H9MA,H9MB,H9MC), C10M(H10A,H10B,H10C), C11M(H11A,H11B,H11C),
 C12M(H12A,H12B,H12C), C1N(H1NA,H1NB,H1NC), C5N(H5NA,H5NB,H5NC), C7N(H7NA,H7NB,
 H7NC)
;
_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 0.58133(2) 0.16793(2) 0.37980(2) 0.02843(7) Uani 0.6667 1 d . . P . .
Re2 Re 0.55978(2) 0.55156(2) 0.37437(2) 0.02575(7) Uani 0.6667 1 d . . P . .
Re3 Re 0.67581(2) 0.34261(2) 0.23491(2) 0.02348(7) Uani 0.6667 1 d . . P . .
W1 W 0.58133(2) 0.16793(2) 0.37980(2) 0.02843(7) Uani 0.3333 1 d . . P . .
W2 W 0.55978(2) 0.55156(2) 0.37437(2) 0.02575(7) Uani 0.3333 1 d . . P . .
W3 W 0.67581(2) 0.34261(2) 0.23491(2) 0.02348(7) Uani 0.3333 1 d . . P . .
Fe1 Fe 0.500000 0.35420(6) 0.250000 0.0163(2) Uani 1 2 d S T P . .
Fe2 Fe 0.37116(3) 0.61113(5) 0.25304(3) 0.0274(2) Uani 1 1 d D . . . .
Fe3 Fe 0.47310(4) 0.34717(5) 0.43190(3) 0.0326(2) Uani 1 1 d D . . . .
Fe4 Fe 0.71649(3) 0.37540(5) 0.40972(3) 0.0326(2) Uani 1 1 d D . . . .
Fe5 Fe 0.39420(3) 0.08343(5) 0.26803(3) 0.0304(2) Uani 1 1 d D . . . .
O1M O 0.3818(2) 0.7192(3) 0.2457(2) 0.0668(17) Uani 1 1 d D U . . .
H1M H 0.395(4) 0.7352(16) 0.229(3) 0.100 Uiso 0.5 1 d D U P A 1
O2M O 0.34754(19) 0.6420(3) 0.30499(16) 0.0467(13) Uani 1 1 d D . . . .
H2M H 0.327(2) 0.676(3) 0.3024(11) 0.070 Uiso 1 1 d D U . . .
O3M O 0.29475(18) 0.6233(3) 0.20656(17) 0.0522(14) Uani 1 1 d D . . . .
H3M H 0.2865(8) 0.640(4) 0.1803(11) 0.078 Uiso 1 1 d D U . . .
O4M O 0.4335(3) 0.2684(4) 0.4505(3) 0.079(2) Uani 1 1 d D U . . .
O5M O 0.4334(2) 0.4195(3) 0.4559(2) 0.0603(15) Uani 1 1 d D . . . .
H5M H 0.4021(17) 0.412(3) 0.451(4) 0.090 Uiso 0.55 1 d D U P B 1
H5MA H 0.420(5) 0.410(3) 0.474(4) 0.090 Uiso 0.45 1 d D U P C 2
O6M O 0.5275(2) 0.3442(3) 0.49986(16) 0.0558(15) Uani 1 1 d D . . . .
H6M H 0.5194(12) 0.356(4) 0.5214(6) 0.084 Uiso 1 1 d D U . . .
O7M O 0.7311(2) 0.3777(3) 0.47995(18) 0.0602(15) Uani 1 1 d D . . . .
H7M H 0.730(6) 0.4132(13) 0.4955(18) 0.090 Uiso 0.5 1 d D U P D 1
H7MA H 0.7582(15) 0.391(7) 0.5021(10) 0.090 Uiso 0.5 1 d D U P E 2
O8M O 0.7663(2) 0.4615(3) 0.4244(2) 0.0677(17) Uani 1 1 d D U . . .
H8M H 0.7987(7) 0.462(2) 0.440(2) 0.101 Uiso 1 1 d D U . . .
O9M O 0.78030(18) 0.3081(3) 0.42756(16) 0.0513(14) Uani 1 1 d D . . . .
H9M H 0.8060(16) 0.310(3) 0.4531(12) 0.077 Uiso 1 1 d D U . . .
O10M O 0.32085(19) 0.0484(3) 0.2256(2) 0.0583(15) Uani 1 1 d D . . . .
H10M H 0.3077(15) 0.011(3) 0.2304(19) 0.087 Uiso 1 1 d D U . . .
O11M O 0.3799(2) 0.0548(3) 0.3256(2) 0.0641(16) Uani 1 1 d D . . . .
H11M H 0.375(3) 0.0136(11) 0.3327(14) 0.096 Uiso 1 1 d D U . . .
O12M O 0.4184(2) -0.0201(3) 0.2665(2) 0.0683(18) Uani 1 1 d D . . . .
H12M H 0.405(2) -0.046(2) 0.2428(13) 0.102 Uiso 1 1 d D U . . .
N1 N 0.47197(18) 0.2820(3) 0.20013(17) 0.0268(11) Uani 1 1 d . . . . .
N2 N 0.4690(2) 0.1134(3) 0.3129(2) 0.0388(14) Uani 1 1 d . . . . .
N3 N 0.5948(2) 0.1085(3) 0.2912(2) 0.0422(14) Uani 1 1 d . . . . .
N4 N 0.6662(2) 0.2885(3) 0.3979(2) 0.0478(16) Uani 1 1 d . . . . .
N5 N 0.5124(2) 0.2677(3) 0.41350(18) 0.0368(13) Uani 1 1 d . . . . .
N6 N 0.6395(3) 0.1826(4) 0.4890(2) 0.0591(19) Uani 1 1 d . . . . .
N7 N 0.5567(5) 0.0246(6) 0.4173(4) 0.159(6) Uani 1 1 d . . . . .
N8 N 0.6893(4) 0.0839(7) 0.4150(4) 0.152(5) Uani 1 1 d . . . F 1
N9 N 0.52195(19) 0.4296(3) 0.29768(17) 0.0281(12) Uani 1 1 d . . . . .
N10 N 0.6548(2) 0.4456(3) 0.3967(2) 0.0466(16) Uani 1 1 d . . . . .
N11 N 0.6063(2) 0.5894(3) 0.30113(19) 0.0365(13) Uani 1 1 d . . . . .
N12 N 0.4481(2) 0.5993(3) 0.30101(19) 0.0361(13) Uani 1 1 d . . . . .
N13 N 0.5154(2) 0.4283(3) 0.41677(18) 0.0379(14) Uani 1 1 d . . . . .
N14 N 0.6460(5) 0.5813(7) 0.4735(4) 0.176(6) Uani 1 1 d . U . . .
N15 N 0.5775(5) 0.7166(5) 0.3735(4) 0.136(5) Uani 1 1 d . . . . .
N16 N 0.5017(3) 0.6228(4) 0.4313(2) 0.066(2) Uani 1 1 d . . . . .
N17 N 0.56883(19) 0.3513(3) 0.24676(17) 0.0276(12) Uani 1 1 d . . . . .
N19 N 0.7077(2) 0.3730(3) 0.34131(19) 0.0379(14) Uani 1 1 d . . . . .
N20 N 0.3654(2) 0.1841(3) 0.2704(2) 0.0398(14) Uani 1 1 d . . . . .
N21 N 0.4136(2) 0.3556(3) 0.36657(19) 0.0421(15) Uani 1 1 d . . . . .
N18 N 0.3540(2) 0.5058(3) 0.26340(19) 0.0358(13) Uani 1 1 d . . . . .
N22 N 0.7705(3) 0.4370(4) 0.2396(3) 0.082(3) Uani 1 1 d . . . . .
N23 N 0.7747(2) 0.2455(3) 0.2912(2) 0.0506(17) Uani 1 1 d . . . . .
N24 N 0.7137(3) 0.2745(5) 0.1619(3) 0.093(3) Uani 1 1 d . . . . .
C1 C 0.4523(2) 0.2435(3) 0.1717(2) 0.0252(13) Uani 1 1 d . . . . .
C2 C 0.5081(3) 0.1318(3) 0.3369(2) 0.0323(15) Uani 1 1 d . . . . .
C3 C 0.5912(2) 0.1286(3) 0.3230(2) 0.0318(15) Uani 1 1 d . . . . .
C4 C 0.6359(2) 0.2468(4) 0.3904(2) 0.0366(16) Uani 1 1 d . . . . .
C5 C 0.5363(3) 0.2311(3) 0.4017(2) 0.0306(15) Uani 1 1 d . . . . .
C6 C 0.6182(3) 0.1772(4) 0.4514(2) 0.0415(18) Uani 1 1 d . . . . .
C7 C 0.5649(4) 0.0739(5) 0.4037(3) 0.086(4) Uani 1 1 d . . . . .
C8 C 0.6512(4) 0.1123(6) 0.4022(3) 0.083(3) Uani 1 1 d . . . F 1
C9 C 0.5343(2) 0.4724(3) 0.3244(2) 0.0274(14) Uani 1 1 d . . . . .
C10 C 0.6215(3) 0.4823(4) 0.3892(2) 0.0351(16) Uani 1 1 d . . . . .
C11 C 0.5906(2) 0.5774(3) 0.3271(2) 0.0295(14) Uani 1 1 d . . . . .
C12 C 0.4878(3) 0.5821(3) 0.3260(2) 0.0309(15) Uani 1 1 d . . . . .
C13 C 0.5320(2) 0.4702(4) 0.4026(2) 0.0309(15) Uani 1 1 d . . . . .
C14 C 0.6168(4) 0.5710(6) 0.4393(3) 0.097(4) Uani 1 1 d . U . . .
C15 C 0.5718(4) 0.6585(4) 0.3749(4) 0.071(3) Uani 1 1 d . . . . .
C16 C 0.5218(3) 0.5983(4) 0.4114(2) 0.0428(18) Uani 1 1 d . . . . .
C17 C 0.6065(2) 0.3469(3) 0.24352(19) 0.0229(13) Uani 1 1 d . . . . .
C19 C 0.6972(2) 0.3623(3) 0.3039(2) 0.0281(14) Uani 1 1 d . . . . .
C20 C 0.3518(2) 0.2395(3) 0.2687(2) 0.0287(14) Uani 1 1 d . . . . .
C21 C 0.3816(2) 0.3541(3) 0.3312(2) 0.0311(15) Uani 1 1 d . . . . .
C18 C 0.3439(2) 0.4494(3) 0.2658(2) 0.0293(14) Uani 1 1 d . . . . .
C22 C 0.7372(3) 0.4047(4) 0.2379(3) 0.048(2) Uani 1 1 d . . . . .
C23 C 0.7405(2) 0.2799(3) 0.2721(2) 0.0342(15) Uani 1 1 d . . . . .
C24 C 0.6999(3) 0.2983(5) 0.1872(3) 0.055(2) Uani 1 1 d . . . . .
C1M C 0.3877(10) 0.7763(12) 0.2790(9) 0.119(7) Uani 0.5 1 d D U P G 1
H1MB H 0.375114 0.760526 0.300890 0.179 Uiso 0.5 1 calc R U P G 1
H1MC H 0.368455 0.816600 0.263162 0.179 Uiso 0.5 1 calc R U P G 1
H1MD H 0.423424 0.788555 0.294396 0.179 Uiso 0.5 1 calc R U P G 1
C2M C 0.3649(4) 0.6159(6) 0.3491(3) 0.084(3) Uani 1 1 d D . . . .
H2MA H 0.366105 0.565556 0.348299 0.126 Uiso 1 1 calc R U . . .
H2MB H 0.341902 0.630204 0.362496 0.126 Uiso 1 1 calc R U . . .
H2MC H 0.398729 0.633825 0.366904 0.126 Uiso 1 1 calc R U . . .
C3M C 0.2496(3) 0.5994(5) 0.2103(3) 0.073(3) Uani 1 1 d D . . . .
H3MA H 0.233999 0.562902 0.188353 0.109 Uiso 1 1 calc R U . . .
H3MB H 0.225900 0.637672 0.204710 0.109 Uiso 1 1 calc R U . . .
H3MC H 0.258312 0.581306 0.240491 0.109 Uiso 1 1 calc R U . . .
C4M C 0.3850(6) 0.2606(10) 0.4468(6) 0.191(7) Uani 1 1 d D U . . .
H4MA H 0.364634 0.299860 0.430553 0.287 Uiso 1 1 calc R U . . .
H4MB H 0.385146 0.258302 0.476716 0.287 Uiso 1 1 calc R U . . .
H4MC H 0.370702 0.218075 0.430533 0.287 Uiso 1 1 calc R U . . .
C5M C 0.4441(9) 0.4878(11) 0.4686(7) 0.088(7) Uani 0.55 1 d D . P H 1
H5MB H 0.471986 0.490064 0.498304 0.133 Uiso 0.55 1 calc R U P H 1
H5MC H 0.414247 0.509867 0.469498 0.133 Uiso 0.55 1 calc R U P H 1
H5MD H 0.453759 0.511807 0.446987 0.133 Uiso 0.55 1 calc R U P H 1
C6M C 0.5781(4) 0.3235(7) 0.5176(4) 0.111(4) Uani 1 1 d D U . . .
H6MA H 0.591503 0.328492 0.494708 0.167 Uiso 1 1 calc R U . . .
H6MB H 0.580582 0.275251 0.526890 0.167 Uiso 1 1 calc R U . . .
H6MC H 0.597696 0.352218 0.543418 0.167 Uiso 1 1 calc R U . . .
C7M C 0.7301(10) 0.3175(13) 0.5043(8) 0.114(9) Uani 0.5 1 d D U P I 1
H7MB H 0.695451 0.308350 0.500480 0.171 Uiso 0.5 1 calc R U P I 1
H7MC H 0.751543 0.324359 0.536080 0.171 Uiso 0.5 1 calc R U P I 1
H7MD H 0.742685 0.278246 0.493084 0.171 Uiso 0.5 1 calc R U P I 1
C8M C 0.7539(7) 0.5208(8) 0.3931(5) 0.174(7) Uani 1 1 d D U . . .
H8MA H 0.723945 0.509989 0.366000 0.262 Uiso 1 1 calc R U . . .
H8MB H 0.782380 0.530122 0.385224 0.262 Uiso 1 1 calc R U . . .
H8MC H 0.747265 0.561495 0.407523 0.262 Uiso 1 1 calc R U . . .
C9M C 0.7860(4) 0.2511(5) 0.4027(3) 0.073(3) Uani 1 1 d D . . . .
H9MA H 0.786989 0.267664 0.374802 0.109 Uiso 1 1 calc R U . . .
H9MB H 0.757527 0.219579 0.395732 0.109 Uiso 1 1 calc R U . . .
H9MC H 0.817500 0.226948 0.420366 0.109 Uiso 1 1 calc R U . . .
C10M C 0.2852(3) 0.0823(5) 0.1871(3) 0.078(3) Uani 1 1 d D . . . .
H10A H 0.286127 0.061990 0.160127 0.117 Uiso 1 1 calc R U . . .
H10B H 0.293575 0.131315 0.188425 0.117 Uiso 1 1 calc R U . . .
H10C H 0.251317 0.077015 0.186336 0.117 Uiso 1 1 calc R U . . .
C11M C 0.3928(4) 0.0989(7) 0.3649(4) 0.107(4) Uani 1 1 d D . . . .
H11A H 0.390165 0.147273 0.355797 0.160 Uiso 1 1 calc R U . . .
H11B H 0.427419 0.089194 0.386258 0.160 Uiso 1 1 calc R U . . .
H11C H 0.369579 0.089918 0.379100 0.160 Uiso 1 1 calc R U . . .
C12M C 0.4667(5) -0.0485(7) 0.2947(5) 0.152(7) Uani 1 1 d D . . . .
H12A H 0.492204 -0.032296 0.284590 0.228 Uiso 1 1 calc R U . . .
H12B H 0.465004 -0.098811 0.293187 0.228 Uiso 1 1 calc R U . . .
H12C H 0.475907 -0.033697 0.325653 0.228 Uiso 1 1 calc R U . . .
C1N C 0.3502(9) 0.7756(12) 0.2293(10) 0.115(7) Uani 0.5 1 d . U P G 2
H1NA H 0.332213 0.771690 0.196768 0.173 Uiso 0.5 1 calc R U P G 2
H1NB H 0.370305 0.817875 0.236708 0.173 Uiso 0.5 1 calc R U P G 2
H1NC H 0.325827 0.776967 0.242878 0.173 Uiso 0.5 1 calc R U P G 2
C5N C 0.4165(11) 0.4853(14) 0.4382(9) 0.093(9) Uani 0.45 1 d D . P H 2
H5NA H 0.440082 0.520058 0.456879 0.139 Uiso 0.45 1 calc R U P H 2
H5NB H 0.383006 0.493564 0.437675 0.139 Uiso 0.45 1 calc R U P H 2
H5NC H 0.414590 0.487964 0.407697 0.139 Uiso 0.45 1 calc R U P H 2
C7N C 0.6897(7) 0.3780(12) 0.4958(6) 0.077(6) Uani 0.5 1 d D . P I 2
H7NA H 0.682319 0.425500 0.501248 0.115 Uiso 0.5 1 calc R U P I 2
H7NB H 0.700143 0.351598 0.523619 0.115 Uiso 0.5 1 calc R U P I 2
H7NC H 0.659365 0.357206 0.473005 0.115 Uiso 0.5 1 calc R U P I 2
O1S O 0.7430(6) 0.6820(8) 0.3763(5) 0.071(4) Uiso 0.5 1 d D . P J 2
C2S C 0.7140(13) 0.711(2) 0.3989(13) 0.138(12) Uiso 0.5 1 d D . P J 2
O2S O 0.7249(9) 0.7060(13) 0.3671(7) 0.047(6) Uiso 0.25 1 d D . P K 1
C1S C 0.727(4) 0.669(5) 0.405(2) 0.22(4) Uiso 0.25 1 d D . P K 1
O3S O 0.6464(12) 0.7712(16) 0.3370(11) 0.095(9) Uiso 0.25 1 d D . P L 3
C3S C 0.6874(19) 0.740(3) 0.3739(17) 0.13(2) Uiso 0.25 1 d D . P L 3
O4S O 0.5471(10) 0.7733(14) 0.2825(9) 0.070(7) Uiso 0.25 1 d D . P M 2
C4S C 0.4997(15) 0.7457(18) 0.256(2) 0.068(12) Uiso 0.25 1 d D . P M 2
O5S O 0.484(2) 0.762(3) 0.274(2) 0.091(18) Uiso 0.125 1 d D . P N 1
C5S C 0.522(3) 0.772(4) 0.259(3) 0.07(2) Uiso 0.125 1 d D . P N 1
O6S O 0.444(2) 0.773(3) 0.3579(19) 0.19(2) Uiso 0.25 1 d D . P O 2
C6S C 0.468(4) 0.825(5) 0.389(3) 0.26(5) Uiso 0.25 1 d D . P O 2
O7S O 0.3285(10) 0.3977(15) 0.4344(9) 0.072(8) Uiso 0.25 1 d D . P P 2
C7S C 0.2817(16) 0.425(3) 0.4049(18) 0.11(2) Uiso 0.25 1 d D . P P 2
O8S O 0.2962(14) 0.442(2) 0.3967(12) 0.115(14) Uiso 0.25 1 d D . P Q 1
C8S C 0.3369(15) 0.437(3) 0.4380(13) 0.081(13) Uiso 0.25 1 d D . P Q 1
O9S O 0.4911(9) 0.1023(13) 0.5771(8) 0.069(7) Uiso 0.25 1 d . . P R 1
C9S C 0.4698(19) 0.157(2) 0.5919(16) 0.096(14) Uiso 0.25 1 d . . P R 1
O10S O 0.531(3) 0.079(4) 0.543(3) 0.16(3) Uiso 0.125 1 d D . P S 3
C10S C 0.530(3) 0.122(4) 0.507(2) 0.057(18) Uiso 0.125 1 d D . P S 3
H1MA H 0.411(3) 0.728(10) 0.245(7) 0.085 Uiso 0.5 1 d D U P T 2
H4M H 0.4489(17) 0.230(2) 0.462(3) 0.085 Uiso 1 1 d D U . . .
O11S O 0.4914(15) 0.1538(19) 0.5010(14) 0.098(11) Uiso 0.25 1 d D . P U 1
C11S C 0.5129(16) 0.1031(19) 0.4830(14) 0.070(11) Uiso 0.25 1 d D . P U 1
O12S O 0.4718(13) 0.1398(17) 0.4838(11) 0.084(10) Uiso 0.25 1 d D . P V 2
C12S C 0.483(3) 0.184(3) 0.5202(17) 0.14(2) Uiso 0.25 1 d D . P V 2
O13S O 0.3907(8) -0.0804(11) 0.3568(8) 0.110(7) Uiso 0.5 1 d D . P W 2
C13S C 0.3480(9) -0.1037(15) 0.3632(10) 0.114(9) Uiso 0.5 1 d D . P W 2
O14S O 0.3956(10) -0.0619(15) 0.3729(9) 0.062(8) Uiso 0.25 1 d D . P X 1
C14S C 0.358(2) -0.100(3) 0.3382(18) 0.13(2) Uiso 0.25 1 d D . P X 1
O15S O 0.6270(14) -0.0870(14) 0.3119(10) 0.061(7) Uiso 0.25 1 d D . P Y 2
C15S C 0.608(2) -0.079(3) 0.3457(18) 0.087(17) Uiso 0.25 1 d D . P Y 2
O16S O 0.5980(13) -0.0939(16) 0.3027(10) 0.063(8) Uiso 0.25 1 d D . P Z 3
C16S C 0.629(3) -0.067(3) 0.3453(14) 0.085(16) Uiso 0.25 1 d D . P Z 3
O17S O 0.5976(18) -0.079(3) 0.317(2) 0.133(19) Uiso 0.25 1 d D . P A 1
C17S C 0.6503(18) -0.072(4) 0.338(2) 0.12(2) Uiso 0.25 1 d D . P A 1
O18S O 0.8147(13) 0.5157(19) 0.5050(12) 0.036(9) Uiso 0.125 1 d D . P B 2
C18S C 0.851(2) 0.498(3) 0.489(2) 0.057(17) Uiso 0.125 1 d D . P B 2
O19S O 0.7677(14) 0.531(2) 0.5004(13) 0.122(12) Uiso 0.25 1 d D . P C 1
C19S C 0.8026(19) 0.576(3) 0.5259(18) 0.120(18) Uiso 0.25 1 d D . P C 1
O20S O 0.7481(19) 0.508(3) 0.5223(18) 0.075(14) Uiso 0.125 1 d D . P D 3
C20S C 0.712(2) 0.469(4) 0.530(2) 0.07(2) Uiso 0.125 1 d D . P D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C6 131.6(3) 2_655 . ?
C2 Re1 C1 72.3(2) . 2_655 ?
C2 Re1 C3 76.2(2) . . ?
C2 Re1 C6 131.6(3) . . ?
C2 Re1 C8 127.5(4) . . ?
C3 Re1 C1 74.9(2) . 2_655 ?
C3 Re1 C6 142.7(3) . . ?
C3 Re1 C8 70.9(3) . . ?
C4 Re1 C1 72.8(2) . 2_655 ?
C4 Re1 C2 145.0(2) . . ?
C4 Re1 C3 92.5(3) . . ?
C4 Re1 C6 75.9(3) . . ?
C4 Re1 C8 76.7(4) . . ?
C5 Re1 C1 74.1(2) . 2_655 ?
C5 Re1 C2 80.0(2) . . ?
C5 Re1 C3 145.4(2) . . ?
C5 Re1 C4 92.8(3) . . ?
C5 Re1 C6 71.5(3) . . ?
C5 Re1 C8 143.4(3) . . ?
C7 Re1 C1 141.4(3) . 2_655 ?
C7 Re1 C2 69.2(3) . . ?
C7 Re1 C3 98.3(4) . . ?
C7 Re1 C4 145.8(3) . . ?
C7 Re1 C5 96.3(4) . . ?
C7 Re1 C6 75.9(3) . . ?
C7 Re1 C8 76.4(5) . . ?
C8 Re1 C1 132.5(3) . 2_655 ?
C8 Re1 C6 71.9(3) . . ?
C9 Re2 C13 74.2(2) . . ?
C9 Re2 C16 129.6(3) . . ?
C10 Re2 C9 73.6(2) . . ?
C10 Re2 C11 75.6(2) . . ?
C10 Re2 C13 82.3(3) . . ?
C10 Re2 C16 135.8(3) . . ?
C11 Re2 C9 74.4(2) . . ?
C11 Re2 C13 145.6(2) . . ?
C11 Re2 C16 140.7(3) . . ?
C12 Re2 C9 72.8(2) . . ?
C12 Re2 C10 145.5(2) . . ?
C12 Re2 C11 88.3(2) . . ?
C12 Re2 C13 95.7(2) . . ?
C12 Re2 C14 145.2(3) . . ?
C12 Re2 C16 74.2(3) . . ?
C14 Re2 C9 140.7(3) . . ?
C14 Re2 C10 69.3(3) . . ?
C14 Re2 C11 107.2(4) . . ?
C14 Re2 C13 88.6(4) . . ?
C14 Re2 C16 74.3(4) . . ?
C15 Re2 C9 135.9(3) . . ?
C15 Re2 C10 120.0(3) . . ?
C15 Re2 C11 70.0(3) . . ?
C15 Re2 C12 80.8(4) . . ?
C15 Re2 C13 144.4(3) . . ?
C15 Re2 C14 76.0(5) . . ?
C15 Re2 C16 72.6(3) . . ?
C16 Re2 C13 72.4(3) . . ?
C17 Re3 C18 72.8(2) . 2_655 ?
C17 Re3 C23 126.6(2) . . ?
C19 Re3 C17 74.5(2) . . ?
C19 Re3 C20 99.7(2) . 2_655 ?
C19 Re3 C21 145.9(2) . 2_655 ?
C19 Re3 C18 78.3(2) . 2_655 ?
C19 Re3 C22 88.6(3) . . ?
C19 Re3 C23 72.0(2) . . ?
C19 Re3 C24 144.3(3) . . ?
C20 Re3 C17 72.1(2) 2_655 . ?
C20 Re3 C18 144.1(2) 2_655 2_655 ?
C20 Re3 C23 73.9(2) 2_655 . ?
C21 Re3 C17 75.2(2) 2_655 . ?
C21 Re3 C20 85.6(2) 2_655 2_655 ?
C21 Re3 C18 78.1(2) 2_655 2_655 ?
C21 Re3 C23 140.6(2) 2_655 . ?
C18 Re3 C23 136.0(2) 2_655 . ?
C22 Re3 C17 142.0(3) . . ?
C22 Re3 C20 145.3(3) . 2_655 ?
C22 Re3 C21 106.2(3) . 2_655 ?
C22 Re3 C18 70.5(3) . 2_655 ?
C22 Re3 C23 76.9(3) . . ?
C22 Re3 C24 75.1(3) . . ?
C24 Re3 C17 135.8(3) . . ?
C24 Re3 C20 79.0(3) . 2_655 ?
C24 Re3 C21 69.8(3) . 2_655 ?
C24 Re3 C18 123.1(3) . 2_655 ?
C24 Re3 C23 73.5(3) . . ?
N1 Fe1 N1 93.7(3) . 2_655 ?
N9 Fe1 N1 89.1(2) 2_655 . ?
N9 Fe1 N1 175.17(19) . . ?
N9 Fe1 N1 175.17(19) 2_655 2_655 ?
N9 Fe1 N1 89.1(2) . 2_655 ?
N9 Fe1 N9 88.4(3) . 2_655 ?
N9 Fe1 N17 89.2(2) 2_655 . ?
N9 Fe1 N17 93.1(2) . . ?
N9 Fe1 N17 93.1(2) 2_655 2_655 ?
N9 Fe1 N17 89.2(2) . 2_655 ?
N17 Fe1 N1 86.8(2) . 2_655 ?
N17 Fe1 N1 91.00(19) 2_655 2_655 ?
N17 Fe1 N1 86.8(2) 2_655 . ?
N17 Fe1 N1 91.00(19) . . ?
N17 Fe1 N17 176.8(3) . 2_655 ?
O1M Fe2 O2M 85.7(2) . . ?
O1M Fe2 N11 89.6(2) . 2_655 ?
O1M Fe2 N12 91.8(2) . . ?
O1M Fe2 N18 173.3(2) . . ?
O2M Fe2 N11 175.0(2) . 2_655 ?
O2M Fe2 N18 88.3(2) . . ?
O3M Fe2 O1M 88.2(2) . . ?
O3M Fe2 O2M 87.6(2) . . ?
O3M Fe2 N11 90.7(2) . 2_655 ?
O3M Fe2 N12 179.0(2) . . ?
O3M Fe2 N18 88.7(2) . . ?
N12 Fe2 O2M 91.4(2) . . ?
N12 Fe2 N11 90.3(2) . 2_655 ?
N12 Fe2 N18 91.2(2) . . ?
N18 Fe2 N11 96.3(2) . 2_655 ?
O4M Fe3 O5M 86.1(3) . . ?
O4M Fe3 N13 177.0(3) . . ?
O5M Fe3 N13 92.7(2) . . ?
O6M Fe3 O4M 86.5(3) . . ?
O6M Fe3 O5M 85.2(2) . . ?
O6M Fe3 N5 91.2(2) . . ?
O6M Fe3 N13 90.7(2) . . ?
N5 Fe3 O4M 88.6(3) . . ?
N5 Fe3 O5M 173.8(2) . . ?
N5 Fe3 N13 92.4(2) . . ?
N21 Fe3 O4M 91.8(3) . . ?
N21 Fe3 O5M 88.9(2) . . ?
N21 Fe3 O6M 173.9(2) . . ?
N21 Fe3 N5 94.5(2) . . ?
N21 Fe3 N13 91.0(2) . . ?
O8M Fe4 O7M 85.6(2) . . ?
O8M Fe4 O9M 89.2(2) . . ?
O8M Fe4 N4 177.4(2) . . ?
O8M Fe4 N10 88.9(2) . . ?
O8M Fe4 N19 91.9(2) . . ?
O9M Fe4 O7M 87.2(2) . . ?
O9M Fe4 N4 91.0(2) . . ?
O9M Fe4 N10 175.9(2) . . ?
O9M Fe4 N19 89.5(2) . . ?
N4 Fe4 O7M 91.8(2) . . ?
N10 Fe4 O7M 89.0(2) . . ?
N10 Fe4 N4 90.7(3) . . ?
N19 Fe4 O7M 175.9(2) . . ?
N19 Fe4 N4 90.7(2) . . ?
N19 Fe4 N10 94.2(2) . . ?
O10M Fe5 O11M 89.3(2) . . ?
O10M Fe5 O12M 86.2(2) . . ?
O10M Fe5 N2 176.8(2) . . ?
O10M Fe5 N3 87.9(2) . 2_655 ?
O10M Fe5 N20 90.8(2) . . ?
O12M Fe5 O11M 87.8(2) . . ?
O12M Fe5 N2 91.2(2) . . ?
O12M Fe5 N3 91.2(3) . 2_655 ?
O12M Fe5 N20 175.8(2) . . ?
N2 Fe5 O11M 88.6(2) . . ?
N2 Fe5 N3 94.2(2) . 2_655 ?
N3 Fe5 O11M 177.1(2) 2_655 . ?
N20 Fe5 O11M 89.2(2) . . ?
N20 Fe5 N2 91.7(2) . . ?
N20 Fe5 N3 91.7(2) . 2_655 ?
Fe2 O1M H1M 124(2) . . ?
Fe2 O1M H1MA 112(10) . . ?
C1M O1M Fe2 127.8(10) . . ?
C1M O1M H1M 105(3) . . ?
C1N O1M Fe2 135.3(11) . . ?
C1N O1M H1MA 110(10) . . ?
Fe2 O2M H2M 123.8(15) . . ?
C2M O2M Fe2 127.5(4) . . ?
C2M O2M H2M 108.5(15) . . ?
Fe2 O3M H3M 122.7(16) . . ?
C3M O3M Fe2 128.4(5) . . ?
C3M O3M H3M 108.6(16) . . ?
Fe3 O4M H4M 120(3) . . ?
C4M O4M Fe3 134.7(9) . . ?
C4M O4M H4M 105(3) . . ?
Fe3 O5M H5M 119.6(19) . . ?
Fe3 O5M H5MA 125(2) . . ?
C5M O5M Fe3 130.0(11) . . ?
C5M O5M H5M 108(2) . . ?
C5N O5M Fe3 126.1(12) . . ?
C5N O5M H5MA 108(2) . . ?
Fe3 O6M H6M 121.0(15) . . ?
C6M O6M Fe3 129.9(5) . . ?
C6M O6M H6M 109.2(16) . . ?
Fe4 O7M H7M 127(2) . . ?
Fe4 O7M H7MA 128(2) . . ?
C7M O7M Fe4 122.6(11) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 122.3(8) . . ?
C7N O7M H7MA 107(2) . . ?
Fe4 O8M H8M 128(2) . . ?
C8M O8M Fe4 120.2(7) . . ?
C8M O8M H8M 107(2) . . ?
Fe4 O9M H9M 123.0(16) . . ?
C9M O9M Fe4 127.5(5) . . ?
C9M O9M H9M 109.3(16) . . ?
Fe5 O10M H10M 123.4(16) . . ?
C10M O10M Fe5 127.0(5) . . ?
C10M O10M H10M 109.5(16) . . ?
Fe5 O11M H11M 126.1(19) . . ?
C11M O11M Fe5 123.0(6) . . ?
C11M O11M H11M 108.5(18) . . ?
Fe5 O12M H12M 121.7(18) . . ?
C12M O12M Fe5 126.1(6) . . ?
C12M O12M H12M 108.8(19) . . ?
C1 N1 Fe1 174.3(5) . . ?
C2 N2 Fe5 177.3(6) . . ?
C3 N3 Fe5 172.9(6) . 2_655 ?
C4 N4 Fe4 173.6(6) . . ?
C5 N5 Fe3 171.7(5) . . ?
C9 N9 Fe1 179.6(5) . . ?
C10 N10 Fe4 178.9(7) . . ?
C11 N11 Fe2 174.5(6) . 2_655 ?
C12 N12 Fe2 169.4(6) . . ?
C13 N13 Fe3 169.8(5) . . ?
C17 N17 Fe1 176.6(5) . . ?
C19 N19 Fe4 167.9(6) . . ?
C20 N20 Fe5 173.5(6) . . ?
C21 N21 Fe3 174.2(6) . . ?
C18 N18 Fe2 175.3(5) . . ?
N1 C1 Re1 177.2(6) . 2_655 ?
N2 C2 Re1 178.1(6) . . ?
N3 C3 Re1 177.3(6) . . ?
N4 C4 Re1 177.2(6) . . ?
N5 C5 Re1 177.7(6) . . ?
N6 C6 Re1 177.1(7) . . ?
N7 C7 Re1 178.4(11) . . ?
N8 C8 Re1 178.3(13) . . ?
N9 C9 Re2 178.1(5) . . ?
N10 C10 Re2 178.9(7) . . ?
N11 C11 Re2 177.8(6) . . ?
N12 C12 Re2 177.3(5) . . ?
N13 C13 Re2 177.1(6) . . ?
N14 C14 Re2 178.8(13) . . ?
N15 C15 Re2 177.5(12) . . ?
N16 C16 Re2 179.6(7) . . ?
N17 C17 Re3 177.1(5) . . ?
N19 C19 Re3 178.5(5) . . ?
N20 C20 Re3 178.4(5) . 2_655 ?
N21 C21 Re3 175.1(6) . 2_655 ?
N18 C18 Re3 175.6(6) . 2_655 ?
N22 C22 Re3 179.0(7) . . ?
N23 C23 Re3 178.5(6) . . ?
N24 C24 Re3 178.9(8) . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
O1M C1M H1MD 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
H1MB C1M H1MD 109.5 . . ?
H1MC C1M H1MD 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 H4MA 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
O5M C5M H5MD 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
H5MB C5M H5MD 109.5 . . ?
H5MC C5M H5MD 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 H9MA 109.5 . . ?
O9M C9M H9MB 109.5 . . ?
O9M C9M H9MC 109.5 . . ?
H9MA C9M H9MB 109.5 . . ?
H9MA C9M H9MC 109.5 . . ?
H9MB C9M H9MC 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 H12A 109.5 . . ?
O12M C12M H12B 109.5 . . ?
O12M C12M H12C 109.5 . . ?
H12A C12M H12B 109.5 . . ?
H12A C12M H12C 109.5 . . ?
H12B C12M H12C 109.5 . . ?
O1M C1N H1NA 109.5 . . ?
O1M C1N H1NB 109.5 . . ?
O1M C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
O5M C5N H5NA 109.5 . . ?
O5M C5N H5NB 109.5 . . ?
O5M C5N H5NC 109.5 . . ?
H5NA C5N H5NB 109.5 . . ?
H5NA C5N H5NC 109.5 . . ?
H5NB C5N H5NC 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 . . ?
C4S C4S O4S 100(10) 2_655 . ?
C5S O5S C5S 54(10) 2_655 . ?
O5S C5S O5S 123(10) 2_655 . ?
O5S C5S C5S 80(10) 2_655 2_655 ?
C5S C5S O5S 46(5) 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 2.127(6) 2_655 ?
Re1 C2 2.113(7) . ?
Re1 C3 2.117(7) . ?
Re1 C4 2.109(7) . ?
Re1 C5 2.102(7) . ?
Re1 C6 2.132(7) . ?
Re1 C7 2.099(9) . ?
Re1 C8 2.127(9) . ?
Re2 C9 2.126(7) . ?
Re2 C10 2.114(7) . ?
Re2 C11 2.123(7) . ?
Re2 C12 2.106(7) . ?
Re2 C13 2.129(7) . ?
Re2 C14 2.107(9) . ?
Re2 C15 2.086(8) . ?
Re2 C16 2.127(7) . ?
Re3 C17 2.125(6) . ?
Re3 C19 2.101(7) . ?
Re3 C20 2.123(7) 2_655 ?
Re3 C21 2.118(7) 2_655 ?
Re3 C18 2.130(7) 2_655 ?
Re3 C22 2.104(7) . ?
Re3 C23 2.130(7) . ?
Re3 C24 2.116(8) . ?
Fe1 N1 2.033(5) . ?
Fe1 N1 2.033(5) 2_655 ?
Fe1 N9 2.025(5) . ?
Fe1 N9 2.025(5) 2_655 ?
Fe1 N17 2.027(5) . ?
Fe1 N17 2.027(5) 2_655 ?
Fe2 O1M 2.130(6) . ?
Fe2 O2M 2.144(5) . ?
Fe2 O3M 2.110(5) . ?
Fe2 N11 2.150(6) 2_655 ?
Fe2 N12 2.134(6) . ?
Fe2 N18 2.145(6) . ?
Fe3 O4M 2.129(6) . ?
Fe3 O5M 2.140(5) . ?
Fe3 O6M 2.119(5) . ?
Fe3 N5 2.129(6) . ?
Fe3 N13 2.157(6) . ?
Fe3 N21 2.117(6) . ?
Fe4 O7M 2.142(5) . ?
Fe4 O8M 2.114(6) . ?
Fe4 O9M 2.125(5) . ?
Fe4 N4 2.142(6) . ?
Fe4 N10 2.130(6) . ?
Fe4 N19 2.130(6) . ?
Fe5 O10M 2.104(5) . ?
Fe5 O11M 2.145(5) . ?
Fe5 O12M 2.119(5) . ?
Fe5 N2 2.126(6) . ?
Fe5 N3 2.129(6) 2_655 ?
Fe5 N20 2.122(6) . ?
O1M H1M 0.852(10) . ?
O1M C1M 1.50(3) . ?
O1M C1N 1.38(2) . ?
O1M H1MA 0.86(2) . ?
O2M H2M 0.851(9) . ?
O2M C2M 1.401(9) . ?
O3M H3M 0.851(9) . ?
O3M C3M 1.430(9) . ?
O4M C4M 1.357(15) . ?
O4M H4M 0.868(18) . ?
O5M H5M 0.856(10) . ?
O5M H5MA 0.851(10) . ?
O5M C5M 1.38(2) . ?
O5M C5N 1.39(2) . ?
O6M H6M 0.853(9) . ?
O6M C6M 1.389(10) . ?
O7M H7M 0.857(10) . ?
O7M H7MA 0.854(10) . ?
O7M C7M 1.41(2) . ?
O7M C7N 1.481(18) . ?
O8M H8M 0.862(10) . ?
O8M C8M 1.472(14) . ?
O9M H9M 0.856(9) . ?
O9M C9M 1.411(9) . ?
O10M H10M 0.852(9) . ?
O10M C10M 1.411(10) . ?
O11M H11M 0.856(10) . ?
O11M C11M 1.449(12) . ?
O12M H12M 0.862(10) . ?
O12M C12M 1.424(13) . ?
N1 C1 1.137(7) . ?
N2 C2 1.132(8) . ?
N3 C3 1.145(8) . ?
N4 C4 1.136(8) . ?
N5 C5 1.153(8) . ?
N6 C6 1.124(9) . ?
N7 C7 1.112(11) . ?
N8 C8 1.141(11) . ?
N9 C9 1.141(8) . ?
N10 C10 1.134(8) . ?
N11 C11 1.129(8) . ?
N12 C12 1.147(8) . ?
N13 C13 1.127(8) . ?
N14 C14 1.103(12) . ?
N15 C15 1.134(11) . ?
N16 C16 1.132(9) . ?
N17 C17 1.135(7) . ?
N19 C19 1.142(8) . ?
N20 C20 1.129(8) . ?
N21 C21 1.139(8) . ?
N18 C18 1.136(8) . ?
N22 C22 1.124(9) . ?
N23 C23 1.137(8) . ?
N24 C24 1.144(10) . ?
C1M H1MB 0.9700 . ?
C1M H1MC 0.9700 . ?
C1M H1MD 0.9700 . ?
C2M H2MA 0.9700 . ?
C2M H2MB 0.9700 . ?
C2M H2MC 0.9700 . ?
C3M H3MA 0.9700 . ?
C3M H3MB 0.9700 . ?
C3M H3MC 0.9700 . ?
C4M H4MA 0.9700 . ?
C4M H4MB 0.9700 . ?
C4M H4MC 0.9700 . ?
C5M H5MB 0.9700 . ?
C5M H5MC 0.9700 . ?
C5M H5MD 0.9700 . ?
C6M H6MA 0.9700 . ?
C6M H6MB 0.9700 . ?
C6M H6MC 0.9700 . ?
C7M H7MB 0.9700 . ?
C7M H7MC 0.9700 . ?
C7M H7MD 0.9700 . ?
C8M H8MA 0.9700 . ?
C8M H8MB 0.9700 . ?
C8M H8MC 0.9700 . ?
C9M H9MA 0.9700 . ?
C9M H9MB 0.9700 . ?
C9M H9MC 0.9700 . ?
C10M H10A 0.9700 . ?
C10M H10B 0.9700 . ?
C10M H10C 0.9700 . ?
C11M H11A 0.9700 . ?
C11M H11B 0.9700 . ?
C11M H11C 0.9700 . ?
C12M H12A 0.9700 . ?
C12M H12B 0.9700 . ?
C12M H12C 0.9700 . ?
C1N H1NA 0.9700 . ?
C1N H1NB 0.9700 . ?
C1N H1NC 0.9700 . ?
C5N H5NA 0.9700 . ?
C5N H5NB 0.9700 . ?
C5N H5NC 0.9700 . ?
C7N H7NA 0.9700 . ?
C7N H7NB 0.9700 . ?
C7N H7NC 0.9700 . ?
O1S C2S 1.433(18) . ?
O2S C1S 1.41(2) . ?
O3S C3S 1.43(2) . ?
O4S C4S 1.38(2) . ?
O4S C4S 1.52(6) 2_655 ?
C4S C4S 0.42(14) 2_655 ?
O5S C5S 1.40(2) . ?
O5S C5S 1.02(9) 2_655 ?
C5S C5S 1.15(18) 2_655 ?
O6S C6S 1.39(2) . ?
O7S C7S 1.40(2) . ?
O8S C8S 1.374(19) . ?
O9S C9S 1.40(5) . ?
O10S C10S 1.41(2) . ?
O11S C11S 1.406(19) . ?
O12S C12S 1.39(2) . ?
O13S C13S 1.400(17) . ?
O14S C14S 1.41(2) . ?
O15S C15S 1.41(2) . ?
O16S C16S 1.40(2) . ?
O17S C17S 1.39(2) . ?
O18S C18S 1.39(2) . ?
O19S C19S 1.33(2) . ?
O20S C20S 1.40(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2M H2M N23 0.851(9) 1.947(15) 2.793(8) 173(8) 3_455 yes
O3M H3M O1S 0.851(9) 1.860(19) 2.701(15) 169(5) 2_655 yes
O3M H3M O2S 0.851(9) 1.91(4) 2.73(2) 161(8) 2_655 yes
O6M H6M N16 0.853(9) 1.911(13) 2.763(8) 176(8) 5_666 yes
O9M H9M N6 0.856(9) 1.897(12) 2.752(8) 177(3) 7_656 yes
O10M H10M N22 0.852(9) 1.881(16) 2.727(9) 172(7) 3_445 yes
O11M H11M O13S 0.856(10) 1.95(4) 2.76(2) 158(8) . yes
O11M H11M O14S 0.856(10) 1.88(5) 2.65(3) 150(7) . yes
O12M H12M O15S 0.862(10) 1.81(3) 2.67(3) 171(5) 2_655 yes
O12M H12M O16S 0.862(10) 1.72(5) 2.53(3) 157(7) 2_655 yes
O12M H12M O17S 0.862(10) 2.00(8) 2.78(7) 150(8) 2_655 yes
C1M H1MD O5S 0.97 2.15 2.84(7) 126.8 . yes
O4M H4M O11S 0.868(18) 1.99(5) 2.84(4) 168(10) . yes
O4M H4M O12S 0.868(18) 1.88(4) 2.74(3) 171(6) . yes
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
C4S O4S C4S O4S -63(5) 2_655 . . 2_655 ?
C5S O5S C5S O5S -25(15) 2_655 . . 2_655 ?
