#------------------------------------------------------------------------------
#$Date: 2020-12-19 05:31:10 +0200 (Sat, 19 Dec 2020) $
#$Revision: 259999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706131.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_7706131
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 Re5 W'
_chemical_formula_weight         3955.88
_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             2020-10-22
_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                 113.6480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6009(10)
_cell_length_b                   19.1656(6)
_cell_length_c                   32.2296(11)
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.40
_cell_volume                     16183.2(9)
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0313
_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            71842
_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         2.399
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1206 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.6271. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             7676
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14294
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0543
_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)+731.3393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12478
_reflns_number_total             14294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03340e2.cif
_cod_data_source_block           1LT
_cod_database_code               7706131
_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   0.570
_shelx_estimated_absorpt_t_min   0.252
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Shared sites
{Re1, W1}
{Re3, W3}
{Re2, W2}
3. Restrained distances
 O1S-C1S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 O13S-H9M
 -1.85 with sigma of 0.02
 O9M-H9M
 0.87 with sigma of 0.01
 O8S-C8S
 1.4 with sigma of 0.02
 O2S-C2S
 1.4 with sigma of 0.02
 O4S-C4S
 1.4 with sigma of 0.02
 O7S-C7S
 1.4 with sigma of 0.02
 C5S-O5S
 1.4 with sigma of 0.02
 O11S-C11S
 1.4 with sigma of 0.02
 O2S-H1M
 -2 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 C3S-O3S
 1.4 with sigma of 0.02
 O12M-C12N
 1.4 with sigma of 0.02
 C10S-O10S
 1.4 with sigma of 0.02
 O9S-C9S
 1.4 with sigma of 0.02
 C12O-O12M
 1.4 with sigma of 0.02
 O12M-C12M
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 O8M-H8M
 0.87 with sigma of 0.01
 O7M-H7M
 0.87 with sigma of 0.01
 O7M-H7MA
 0.87 with sigma of 0.01
 O3M-H3M
 0.87 with sigma of 0.01
 O2M-H2M
 0.87 with sigma of 0.01
 O1M-H1M
 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
 O12M-H12M
 0.87 with sigma of 0.01
 O12M-H12A
 0.87 with sigma of 0.01
 O12M-H12B
 0.87 with sigma of 0.01
 O5M-H5MA
 0.87 with sigma of 0.01
 O5M-H5M
 0.87 with sigma of 0.02
 O5M-C5N
 1.4 with sigma of 0.02
 O6M-H6M
 0.87 with sigma of 0.01
 C4M-O4M
 1.4 with sigma of 0.02
 C4N-O4M
 1.4 with sigma of 0.02
 O4M-H4M
 0.87 with sigma of 0.01
 Fe4-H9M
 2.788997 with sigma of 0.02
 C9M-H9M
 1.957004 with sigma of 0.02
 C8M-H8M
 1.897767 with sigma of 0.02
 Fe4-H8M
 2.714436 with sigma of 0.02
 C7M-H7M
 1.974657 with sigma of 0.02
 Fe4-H7M
 2.779959 with sigma of 0.02
 C7N-H7MA
 1.901444 with sigma of 0.02
 Fe4-H7MA
 2.78306 with sigma of 0.02
 C3M-H3M
 1.911434 with sigma of 0.02
 Fe2-H3M
 2.71556 with sigma of 0.02
 C2M-H2M
 1.935224 with sigma of 0.02
 Fe2-H2M
 2.779657 with sigma of 0.02
 C1M-H1M
 1.915243 with sigma of 0.02
 Fe2-H1M
 2.725868 with sigma of 0.02
 C10M-H10M
 1.924267 with sigma of 0.02
 Fe5-H10M
 2.695575 with sigma of 0.02
 C11M-H11M
 1.894527 with sigma of 0.02
 Fe5-H11M
 2.728663 with sigma of 0.02
 C12M-H12M
 1.875069 with sigma of 0.02
 Fe5-H12M
 2.57762 with sigma of 0.02
 C12N-H12A
 1.862745 with sigma of 0.02
 Fe5-H12A
 2.676074 with sigma of 0.02
 C12O-H12B
 1.873219 with sigma of 0.02
 Fe5-H12B
 2.665934 with sigma of 0.02
 C5M-H5M
 1.87 with sigma of 0.04
 C5N-H5MA
 1.87699 with sigma of 0.02
 Fe3-H5MA
 2.757551 with sigma of 0.02
 C6M-H6M
 1.89781 with sigma of 0.02
 Fe3-H6M
 2.675463 with sigma of 0.02
 C4N-H4M
 1.89377 with sigma of 0.02
 Fe3-H4M
 2.73471 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O9M \\sim C9M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O4M \\sim C22: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(N20) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N10) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C12O) \\sim Ueq, Uanis(C12M) \\sim Ueq, Uanis(C12N) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.1
Uanis(N15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(N16) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C16) \\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(C8) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.1
Uanis(C5N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.03
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(Re1) = Uanis(W1)
Uanis(Re3) = Uanis(W3)
Uanis(Re2) = Uanis(W2)
5. Others
 Fixed Sof: Re1(0.83333) Re2(0.83333) Re3(0.83333) W1(0.16667) W2(0.16667)
 W3(0.16667) H5MA(0.3) H5M(0.7) H7M(0.5) H7MA(0.5) H12A(0.4) H12B(0.2)
 H12M(0.4) O5S(0.5) O6S(0.25) O8S(0.75) O9S(0.25) O10S(0.25) C4M(0.5) H4MA(0.5)
 H4MB(0.5) H4MC(0.5) C5M(0.7) H5MB(0.7) H5MC(0.7) H5MD(0.7) C7M(0.5) H7MB(0.5)
 H7MC(0.5) H7MD(0.5) C12M(0.4) H12C(0.4) H12D(0.4) H12E(0.4) C4N(0.5) H4NA(0.5)
 H4NB(0.5) H4NC(0.5) C5N(0.3) H5NA(0.3) H5NB(0.3) H5NC(0.3) C7N(0.5) H7NA(0.5)
 H7NB(0.5) H7NC(0.5) C12N(0.4) H12F(0.4) H12G(0.4) H12H(0.4) C12O(0.2)
 H12I(0.2) H12J(0.2) H12K(0.2) C5S(0.5) C6S(0.25) C8S(0.75) C9S(0.25)
 C10S(0.25) O1S(0.75) C1S(0.75) O2S(0.5) O3S(0.25) O4S(0.25) C2S(0.5) C3S(0.25)
 C4S(0.25) O7S(0.5) C7S(0.5) O11S(0.25) C11S(0.25) O12S(0.25) C12S(0.25)
 O13S(0.25) C13S(0.25)
6.a Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), 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(H12C,H12D,H12E), C4N(H4NA,H4NB,H4NC), C5N(H5NA,H5NB,H5NC), C7N(H7NA,H7NB,
 H7NC), C12N(H12F,H12G,H12H), C12O(H12I,H12J,H12K)
;
_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 0.44248(2) 0.44953(2) 0.12746(2) 0.02254(10) Uani 0.8333 1 d . . P . .
Re2 Re 0.57948(2) 0.82941(2) 0.37845(2) 0.02622(11) Uani 0.8333 1 d . . P . .
Re3 Re 0.67445(2) 0.65695(2) 0.23495(2) 0.01798(10) Uani 0.8333 1 d . . P . .
W1 W 0.44248(2) 0.44953(2) 0.12746(2) 0.02254(10) Uani 0.1667 1 d . . P . .
W2 W 0.57948(2) 0.82941(2) 0.37845(2) 0.02622(11) Uani 0.1667 1 d . . P . .
W3 W 0.67445(2) 0.65695(2) 0.23495(2) 0.01798(10) Uani 0.1667 1 d . . P . .
Fe1 Fe 0.500000 0.64523(9) 0.250000 0.0130(4) Uani 1 2 d S T P . .
Fe2 Fe 0.60646(5) 0.91789(8) 0.23171(6) 0.0291(4) Uani 1 1 d D . . . .
Fe3 Fe 0.47080(6) 0.65192(9) 0.43290(5) 0.0301(3) Uani 1 1 d D . . . .
Fe4 Fe 0.71640(5) 0.62317(9) 0.41056(5) 0.0286(3) Uani 1 1 d D . . . .
Fe5 Fe 0.63074(5) 0.38655(7) 0.24736(5) 0.0231(3) Uani 1 1 d D . . . .
O1M O 0.5824(3) 1.0221(4) 0.2320(3) 0.051(2) Uani 1 1 d D . . . .
H1M H 0.6022(9) 1.0566(10) 0.2463(10) 0.076 Uiso 1 1 d D U . . .
O2M O 0.6224(3) 0.9453(5) 0.1744(4) 0.053(3) Uani 1 1 d D . . . .
H2M H 0.631(5) 0.986(2) 0.168(2) 0.080 Uiso 1 1 d D U . . .
O3M O 0.6790(3) 0.9538(4) 0.2752(3) 0.043(2) Uani 1 1 d D . . . .
H3M H 0.694(2) 0.992(4) 0.271(3) 0.065 Uiso 1 1 d D U . . .
O4M O 0.4321(3) 0.5788(5) 0.4583(3) 0.048(2) Uani 1 1 d D . . . .
H4M H 0.418(4) 0.589(2) 0.477(3) 0.072 Uiso 1 1 d D U . . .
O5M O 0.4299(4) 0.7305(6) 0.4514(4) 0.064(3) Uani 1 1 d D . . . .
H5MA H 0.3969(6) 0.736(8) 0.441(7) 0.096 Uiso 0.3 1 d D U P A 2
H5M H 0.434(4) 0.760(11) 0.433(7) 0.11(12) Uiso 0.7 1 d D . P B 1
O6M O 0.5259(3) 0.6572(5) 0.4999(2) 0.047(2) Uani 1 1 d D . . . .
H6M H 0.5190(18) 0.643(7) 0.5227(7) 0.070 Uiso 1 1 d D U . . .
O7M O 0.7292(3) 0.6211(5) 0.4803(3) 0.049(2) Uani 1 1 d D . . . .
H7M H 0.7574(11) 0.625(13) 0.5045(7) 0.073 Uiso 0.5 1 d D U P C 1
H7MA H 0.728(9) 0.587(2) 0.498(2) 0.073 Uiso 0.5 1 d D U P D 2
O8M O 0.7813(3) 0.6884(5) 0.4282(2) 0.040(2) Uani 1 1 d D . . . .
H8M H 0.807(2) 0.687(4) 0.4545(17) 0.059 Uiso 1 1 d D U . . .
O9M O 0.7654(4) 0.5358(5) 0.4243(3) 0.053(2) Uani 1 1 d D U . . .
H9M H 0.7957(11) 0.5274(18) 0.4452(14) 0.079 Uiso 1 1 d D U . . .
O10M O 0.7069(3) 0.3751(5) 0.2941(3) 0.039(2) Uani 1 1 d D . . . .
H10M H 0.7151(9) 0.359(6) 0.3215(15) 0.059 Uiso 1 1 d D U . . .
O11M O 0.6544(3) 0.3574(4) 0.1947(3) 0.0374(19) Uani 1 1 d D . . . .
H11M H 0.676(4) 0.324(4) 0.1974(17) 0.056 Uiso 1 1 d D U . . .
O12M O 0.6197(3) 0.2787(4) 0.2534(4) 0.050(2) Uani 1 1 d D . . . .
H12A H 0.592(3) 0.258(3) 0.236(4) 0.075 Uiso 0.4 1 d D U P E 2
H12B H 0.611(8) 0.263(2) 0.275(4) 0.075 Uiso 0.2 1 d D U P F 3
H12M H 0.591(5) 0.2696(19) 0.255(11) 0.075 Uiso 0.4 1 d D U P G 1
O5S O 0.4745(10) 0.8538(13) 0.4917(9) 0.084(7) Uiso 0.5 1 d D . P H 1
O6S O 0.3444(16) 0.704(2) 0.4733(14) 0.063(11) Uiso 0.25 1 d D . P I 2
O8S O 0.7371(5) 0.3113(7) 0.3748(5) 0.059(3) Uiso 0.75 1 d D . P J 2
O9S O 0.5644(18) 0.139(3) 0.3598(16) 0.079(13) Uiso 0.25 1 d D . P K 3
O10S O 0.5912(12) 0.2039(18) 0.1761(10) 0.044(8) Uiso 0.25 1 d D . P L 1
N1 N 0.4775(3) 0.5727(4) 0.2037(3) 0.0152(16) Uani 1 1 d . . . . .
N2 N 0.5535(3) 0.4000(5) 0.2006(3) 0.028(2) Uani 1 1 d . . . . .
N3 N 0.3923(3) 0.4095(4) 0.1985(3) 0.0260(19) Uani 1 1 d . . . . .
N4 N 0.6534(4) 0.5544(6) 0.3966(3) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.4869(3) 0.5718(5) 0.0834(3) 0.030(2) Uani 1 1 d . . . . .
N6 N 0.5026(5) 0.3777(6) 0.0711(3) 0.051(3) Uani 1 1 d . . . . .
N7 N 0.4251(8) 0.2845(9) 0.1282(7) 0.114(6) Uani 1 1 d . U . . .
N8 N 0.3581(8) 0.4174(11) 0.0273(7) 0.150(8) Uani 1 1 d . U . . .
N9 N 0.5267(3) 0.7153(4) 0.2977(3) 0.0158(16) Uani 1 1 d . . . . .
N10 N 0.6659(3) 0.7096(6) 0.3974(3) 0.038(2) Uani 1 1 d . U . . .
N11 N 0.5937(3) 0.8919(5) 0.2905(3) 0.034(2) Uani 1 1 d . . . . .
N12 N 0.4673(3) 0.8864(5) 0.3129(3) 0.032(2) Uani 1 1 d . . . . .
N13 N 0.5098(4) 0.7306(5) 0.4128(3) 0.030(2) Uani 1 1 d . . . . .
N14 N 0.6376(4) 0.8161(6) 0.4881(3) 0.044(3) Uani 1 1 d . . . . .
N15 N 0.6884(8) 0.9134(11) 0.4124(7) 0.132(7) Uani 1 1 d . U . . .
N16 N 0.5573(8) 0.9755(9) 0.4165(6) 0.132(8) Uani 1 1 d . U . . .
N17 N 0.5662(3) 0.6474(4) 0.2458(2) 0.0157(16) Uani 1 1 d . . . . .
N18 N 0.6342(3) 0.8163(5) 0.2298(3) 0.030(2) Uani 1 1 d . . . . .
N19 N 0.7075(3) 0.6246(5) 0.3416(3) 0.029(2) Uani 1 1 d . . . . .
N20 N 0.6467(3) 0.4928(5) 0.2373(3) 0.029(2) Uani 1 1 d . U . . .
N21 N 0.5882(3) 0.6422(5) 0.1324(3) 0.029(2) Uani 1 1 d . . . . .
N22 N 0.7131(5) 0.7279(8) 0.1627(4) 0.072(4) Uani 1 1 d . . . . .
N23 N 0.7739(3) 0.7536(5) 0.2921(3) 0.035(2) Uani 1 1 d . . . . .
N24 N 0.7698(4) 0.5632(6) 0.2372(4) 0.054(3) Uani 1 1 d . . . . .
C1 C 0.4669(4) 0.5293(5) 0.1776(3) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.5143(4) 0.4178(5) 0.1764(3) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.4098(4) 0.4228(5) 0.1740(3) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.6199(4) 0.5183(6) 0.3889(3) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.4707(4) 0.5307(5) 0.0987(3) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.4818(5) 0.4031(6) 0.0908(4) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.4310(7) 0.3438(8) 0.1271(6) 0.071(5) Uani 1 1 d . . . . .
C8 C 0.3875(7) 0.4298(9) 0.0636(6) 0.085(6) Uani 1 1 d . U . . .
C9 C 0.5466(4) 0.7541(5) 0.3266(3) 0.019(2) Uani 1 1 d . . . . .
C10 C 0.6347(4) 0.7521(6) 0.3894(4) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.5893(4) 0.8701(5) 0.3221(4) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.5066(4) 0.8668(5) 0.3358(4) 0.028(2) Uani 1 1 d . . . . .
C13 C 0.5336(4) 0.7662(5) 0.4010(3) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.6160(4) 0.8200(6) 0.4499(4) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.6498(7) 0.8851(10) 0.3999(6) 0.087(6) Uani 1 1 d . U . . .
C16 C 0.5640(8) 0.9234(9) 0.4034(6) 0.089(6) Uani 1 1 d . U . . .
C17 C 0.6042(3) 0.6517(5) 0.2433(3) 0.0148(18) Uani 1 1 d . . . . .
C18 C 0.6468(3) 0.7602(5) 0.2317(4) 0.022(2) Uani 1 1 d . . . . .
C19 C 0.6964(4) 0.6365(5) 0.3041(4) 0.024(2) Uani 1 1 d . . . . .
C20 C 0.6555(4) 0.5502(6) 0.2345(3) 0.023(2) Uani 1 1 d . . . . .
C21 C 0.6179(4) 0.6448(5) 0.1680(4) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.6995(5) 0.7025(7) 0.1876(4) 0.043(3) Uani 1 1 d . . . . .
C23 C 0.7393(4) 0.7192(5) 0.2723(4) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.7363(4) 0.5953(5) 0.2365(4) 0.031(2) Uani 1 1 d . . . . .
C1M C 0.5327(6) 1.0482(9) 0.2047(7) 0.087(6) Uani 1 1 d D . . . .
H1MA H 0.523715 1.035133 0.172986 0.130 Uiso 1 1 calc R U . . .
H1MB H 0.532584 1.099187 0.207170 0.130 Uiso 1 1 calc R U . . .
H1MC H 0.507711 1.028295 0.215036 0.130 Uiso 1 1 calc R U . . .
C2M C 0.6086(7) 0.9005(10) 0.1351(6) 0.081(6) Uani 1 1 d D . . . .
H2MA H 0.626695 0.915678 0.116490 0.121 Uiso 1 1 calc R U . . .
H2MB H 0.571676 0.903316 0.117185 0.121 Uiso 1 1 calc R U . . .
H2MC H 0.617988 0.852246 0.144896 0.121 Uiso 1 1 calc R U . . .
C3M C 0.7148(5) 0.9152(7) 0.3121(5) 0.057(4) Uani 1 1 d D . . . .
H3MA H 0.708544 0.865121 0.306245 0.086 Uiso 1 1 calc R U . . .
H3MB H 0.711020 0.927542 0.340045 0.086 Uiso 1 1 calc R U . . .
H3MC H 0.749562 0.926275 0.315250 0.086 Uiso 1 1 calc R U . . .
C4M C 0.4484(13) 0.5130(12) 0.4743(10) 0.063(9) Uani 0.5 1 d D . P M 1
H4MA H 0.481323 0.503882 0.472707 0.094 Uiso 0.5 1 calc R U P M 1
H4MB H 0.423261 0.478707 0.455747 0.094 Uiso 0.5 1 calc R U P M 1
H4MC H 0.452115 0.509398 0.505796 0.094 Uiso 0.5 1 calc R U P M 1
C5M C 0.3809(12) 0.733(2) 0.4483(15) 0.159(19) Uani 0.7 1 d D . P N 1
H5MB H 0.361717 0.693107 0.430975 0.239 Uiso 0.7 1 calc R U P N 1
H5MC H 0.364696 0.776494 0.432941 0.239 Uiso 0.7 1 calc R U P N 1
H5MD H 0.381068 0.732365 0.478766 0.239 Uiso 0.7 1 calc R U P N 1
C6M C 0.5775(6) 0.6773(11) 0.5156(6) 0.092(6) Uani 1 1 d D U . . .
H6MA H 0.590278 0.667760 0.492139 0.138 Uiso 1 1 calc R U . . .
H6MB H 0.597581 0.650903 0.543007 0.138 Uiso 1 1 calc R U . . .
H6MC H 0.580521 0.727339 0.522539 0.138 Uiso 1 1 calc R U . . .
C7M C 0.6848(10) 0.6234(19) 0.4946(9) 0.063(9) Uani 0.5 1 d D . P O 1
H7MB H 0.652757 0.626950 0.467626 0.094 Uiso 0.5 1 calc R U P O 1
H7MC H 0.688377 0.664037 0.514080 0.094 Uiso 0.5 1 calc R U P O 1
H7MD H 0.684540 0.580739 0.511233 0.094 Uiso 0.5 1 calc R U P O 1
C8M C 0.7861(6) 0.7469(7) 0.4036(4) 0.055(4) Uani 1 1 d D . . . .
H8MA H 0.753265 0.756070 0.378364 0.082 Uiso 1 1 calc R U . . .
H8MB H 0.812113 0.737615 0.391781 0.082 Uiso 1 1 calc R U . . .
H8MC H 0.796084 0.787684 0.423615 0.082 Uiso 1 1 calc R U . . .
C9M C 0.7469(8) 0.4736(11) 0.3950(7) 0.107(6) Uani 1 1 d D U . . .
H9MA H 0.766355 0.468400 0.376080 0.161 Uiso 1 1 calc R U . . .
H9MB H 0.710636 0.479289 0.375535 0.161 Uiso 1 1 calc R U . . .
H9MC H 0.751624 0.432006 0.413891 0.161 Uiso 1 1 calc R U . . .
C10M C 0.7518(5) 0.4009(8) 0.2896(5) 0.052(3) Uani 1 1 d D . . . .
H10A H 0.742279 0.421888 0.259630 0.078 Uiso 1 1 calc R U . . .
H10B H 0.775595 0.362244 0.293264 0.078 Uiso 1 1 calc R U . . .
H10C H 0.768252 0.436118 0.313014 0.078 Uiso 1 1 calc R U . . .
C11M C 0.6375(5) 0.3859(8) 0.1510(4) 0.052(4) Uani 1 1 d D . . . .
H11A H 0.608127 0.359178 0.130421 0.079 Uiso 1 1 calc R U . . .
H11B H 0.665090 0.383816 0.140366 0.079 Uiso 1 1 calc R U . . .
H11C H 0.627392 0.434591 0.151742 0.079 Uiso 1 1 calc R U . . .
C12M C 0.6464(14) 0.2162(14) 0.2574(17) 0.073(12) Uani 0.4 1 d D U P P 1
H12C H 0.667360 0.219183 0.239700 0.109 Uiso 0.4 1 calc R U P P 1
H12D H 0.622151 0.177544 0.246011 0.109 Uiso 0.4 1 calc R U P P 1
H12E H 0.668528 0.207936 0.289309 0.109 Uiso 0.4 1 calc R U P P 1
C4N C 0.4176(14) 0.5103(11) 0.4418(14) 0.082(12) Uani 0.5 1 d D . P M 2
H4NA H 0.385966 0.512080 0.414279 0.123 Uiso 0.5 1 calc R U P M 2
H4NB H 0.412034 0.482317 0.464829 0.123 Uiso 0.5 1 calc R U P M 2
H4NC H 0.444677 0.489053 0.434670 0.123 Uiso 0.5 1 calc R U P M 2
C5N C 0.453(2) 0.792(2) 0.474(2) 0.09(2) Uani 0.3 1 d D U P N 2
H5NA H 0.462268 0.786982 0.506370 0.137 Uiso 0.3 1 calc R U P N 2
H5NB H 0.429715 0.831306 0.462063 0.137 Uiso 0.3 1 calc R U P N 2
H5NC H 0.484334 0.800794 0.468658 0.137 Uiso 0.3 1 calc R U P N 2
C7N C 0.7314(13) 0.6856(19) 0.5039(11) 0.088(13) Uani 0.5 1 d D . P O 2
H7NA H 0.747895 0.721456 0.492683 0.133 Uiso 0.5 1 calc R U P O 2
H7NB H 0.751036 0.678773 0.536401 0.133 Uiso 0.5 1 calc R U P O 2
H7NC H 0.696676 0.700651 0.498513 0.133 Uiso 0.5 1 calc R U P O 2
C12N C 0.6455(19) 0.237(3) 0.2913(13) 0.108(18) Uani 0.4 1 d D U P P 2
H12F H 0.682387 0.242917 0.301180 0.161 Uiso 0.4 1 calc R U P P 2
H12G H 0.636709 0.187549 0.283280 0.161 Uiso 0.4 1 calc R U P P 2
H12H H 0.635363 0.249815 0.315867 0.161 Uiso 0.4 1 calc R U P P 2
C12O C 0.609(3) 0.227(3) 0.2199(18) 0.054(18) Uani 0.2 1 d D U P P 3
H12I H 0.575902 0.206714 0.213464 0.081 Uiso 0.2 1 calc R U P P 3
H12J H 0.635691 0.191150 0.230536 0.081 Uiso 0.2 1 calc R U P P 3
H12K H 0.609416 0.248685 0.192222 0.081 Uiso 0.2 1 calc R U P P 3
C5S C 0.5155(15) 0.890(2) 0.4885(16) 0.110(15) Uiso 0.5 1 d D . P H 1
C6S C 0.341(3) 0.755(3) 0.502(2) 0.074(19) Uiso 0.25 1 d D . P I 2
C8S C 0.7064(13) 0.2831(19) 0.3953(12) 0.132(12) Uiso 0.75 1 d D . P J 2
C9S C 0.573(4) 0.117(5) 0.404(2) 0.11(3) Uiso 0.25 1 d D . P K 3
C10S C 0.5519(13) 0.228(2) 0.1360(11) 0.028(9) Uiso 0.25 1 d D . P L 1
O1S O 0.6087(5) 1.0736(7) 0.1364(5) 0.059(3) Uiso 0.75 1 d D . P . .
C1S C 0.6560(10) 1.1007(18) 0.1404(12) 0.125(11) Uiso 0.75 1 d D . P . .
O2S O 0.6126(10) 1.0898(12) 0.3079(8) 0.065(6) Uiso 0.5 1 d D . P Q 1
O3S O 0.6421(15) 1.078(3) 0.3327(19) 0.088(15) Uiso 0.25 1 d D . P R 2
O4S O 0.5037(10) 1.1036(17) 0.4181(10) 0.037(7) Uiso 0.25 1 d D . P S 2
C2S C 0.6182(19) 1.060(2) 0.3477(11) 0.103(14) Uiso 0.5 1 d D . P Q 1
C3S C 0.5895(15) 1.084(2) 0.3081(14) 0.027(10) Uiso 0.25 1 d D . P R 2
C4S C 0.5559(11) 1.111(2) 0.4437(13) 0.031(10) Uiso 0.25 1 d D . P S 2
O7S O 0.3269(11) 0.5819(16) 0.4338(10) 0.110(10) Uiso 0.5 1 d D . P T 1
C7S C 0.2896(13) 0.566(2) 0.3916(11) 0.085(11) Uiso 0.5 1 d D . P T 1
O11S O 0.500000 0.248(2) 0.250000 0.113(14) Uiso 0.5 2 d DS . P . .
C11S C 0.5456(13) 0.221(2) 0.2792(14) 0.042(12) Uiso 0.25 1 d D . P . .
O12S O 0.7589(11) 1.0012(15) 0.4698(9) 0.029(6) Uiso 0.25 1 d D . P . .
C12S C 0.728(2) 1.047(3) 0.482(2) 0.062(16) Uiso 0.25 1 d D . P . .
O13S O 0.8532(19) 0.533(3) 0.4326(17) 0.091(15) Uiso 0.25 1 d D . P . .
C13S C 0.883(3) 0.502(4) 0.4743(19) 0.08(2) Uiso 0.25 1 d D . P . .
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 74.9(4) . . ?
C2 Re1 C1 73.5(4) . . ?
C2 Re1 C3 88.6(4) . . ?
C2 Re1 C5 96.4(4) . . ?
C2 Re1 C6 73.9(4) . . ?
C3 Re1 C1 75.0(3) . . ?
C3 Re1 C5 146.6(4) . . ?
C4 Re1 C1 74.2(4) 2_655 . ?
C4 Re1 C2 146.9(4) 2_655 . ?
C4 Re1 C3 76.1(4) 2_655 . ?
C4 Re1 C5 82.2(4) 2_655 . ?
C4 Re1 C6 134.9(4) 2_655 . ?
C6 Re1 C1 129.6(4) . . ?
C6 Re1 C3 140.6(4) . . ?
C6 Re1 C5 71.7(4) . . ?
C7 Re1 C1 135.8(6) . . ?
C7 Re1 C2 80.0(6) . . ?
C7 Re1 C3 69.5(5) . . ?
C7 Re1 C4 119.9(6) . 2_655 ?
C7 Re1 C5 143.8(5) . . ?
C7 Re1 C6 72.7(5) . . ?
C7 Re1 C8 75.9(8) . . ?
C8 Re1 C1 140.9(5) . . ?
C8 Re1 C2 144.5(5) . . ?
C8 Re1 C3 106.6(7) . . ?
C8 Re1 C4 68.6(5) . 2_655 ?
C8 Re1 C5 88.3(7) . . ?
C8 Re1 C6 74.3(6) . . ?
C9 Re2 C15 131.2(6) . . ?
C10 Re2 C9 73.6(4) . . ?
C10 Re2 C11 93.2(4) . . ?
C10 Re2 C12 146.5(4) . . ?
C10 Re2 C13 93.8(4) . . ?
C10 Re2 C14 75.3(4) . . ?
C10 Re2 C15 75.5(7) . . ?
C10 Re2 C16 143.9(6) . . ?
C11 Re2 C9 75.0(4) . . ?
C11 Re2 C12 75.5(4) . . ?
C11 Re2 C13 145.8(4) . . ?
C11 Re2 C14 142.5(4) . . ?
C11 Re2 C15 70.0(5) . . ?
C12 Re2 C9 73.1(4) . . ?
C12 Re2 C13 80.3(4) . . ?
C12 Re2 C14 131.6(4) . . ?
C12 Re2 C15 126.7(6) . . ?
C13 Re2 C9 75.0(4) . . ?
C13 Re2 C14 71.4(4) . . ?
C13 Re2 C15 144.0(6) . . ?
C14 Re2 C9 131.9(4) . . ?
C14 Re2 C15 72.6(6) . . ?
C16 Re2 C9 142.5(6) . . ?
C16 Re2 C11 97.8(7) . . ?
C16 Re2 C12 69.6(6) . . ?
C16 Re2 C13 96.0(7) . . ?
C16 Re2 C14 75.2(6) . . ?
C16 Re2 C15 76.2(9) . . ?
C18 Re3 C17 72.4(3) . . ?
C18 Re3 C21 86.2(4) . . ?
C18 Re3 C23 74.2(4) . . ?
C19 Re3 C17 75.7(3) . . ?
C19 Re3 C18 100.0(4) . . ?
C19 Re3 C20 78.0(4) . . ?
C19 Re3 C21 147.0(4) . . ?
C19 Re3 C22 143.2(4) . . ?
C19 Re3 C23 71.4(4) . . ?
C19 Re3 C24 88.8(4) . . ?
C20 Re3 C17 72.8(3) . . ?
C20 Re3 C18 144.5(3) . . ?
C20 Re3 C21 78.4(4) . . ?
C20 Re3 C22 123.6(5) . . ?
C20 Re3 C23 135.1(4) . . ?
C21 Re3 C17 75.5(3) . . ?
C22 Re3 C17 135.9(4) . . ?
C22 Re3 C18 78.9(5) . . ?
C22 Re3 C21 69.8(4) . . ?
C22 Re3 C23 72.9(5) . . ?
C23 Re3 C17 127.3(4) . . ?
C23 Re3 C21 140.5(4) . . ?
C24 Re3 C17 142.5(4) . . ?
C24 Re3 C18 144.8(4) . . ?
C24 Re3 C20 70.6(4) . . ?
C24 Re3 C21 104.6(4) . . ?
C24 Re3 C22 74.1(5) . . ?
C24 Re3 C23 76.6(4) . . ?
N1 Fe1 N1 89.1(4) . 2_655 ?
N1 Fe1 N9 89.0(3) . 2_655 ?
N1 Fe1 N9 89.0(3) 2_655 . ?
N1 Fe1 N9 176.5(3) . . ?
N1 Fe1 N9 176.5(3) 2_655 2_655 ?
N9 Fe1 N9 93.1(4) 2_655 . ?
N17 Fe1 N1 89.6(3) . . ?
N17 Fe1 N1 89.6(3) 2_655 2_655 ?
N17 Fe1 N1 92.1(3) 2_655 . ?
N17 Fe1 N1 92.1(3) . 2_655 ?
N17 Fe1 N9 90.8(3) 2_655 . ?
N17 Fe1 N9 87.5(3) . . ?
N17 Fe1 N9 90.8(3) . 2_655 ?
N17 Fe1 N9 87.5(3) 2_655 2_655 ?
N17 Fe1 N17 177.6(4) 2_655 . ?
O1M Fe2 O2M 87.4(4) . . ?
O1M Fe2 N11 92.5(4) . . ?
O3M Fe2 O1M 85.6(3) . . ?
O3M Fe2 O2M 90.0(4) . . ?
O3M Fe2 N11 87.7(3) . . ?
O3M Fe2 N12 177.5(3) . 2_655 ?
O3M Fe2 N18 92.3(3) . . ?
N11 Fe2 O2M 177.7(4) . . ?
N12 Fe2 O1M 92.0(3) 2_655 . ?
N12 Fe2 O2M 89.0(4) 2_655 . ?
N12 Fe2 N11 93.3(4) 2_655 . ?
N12 Fe2 N18 90.1(3) 2_655 . ?
N18 Fe2 O1M 176.1(3) . . ?
N18 Fe2 O2M 89.3(3) . . ?
N18 Fe2 N11 90.7(4) . . ?
O4M Fe3 N5 93.1(4) . 2_655 ?
O5M Fe3 O4M 86.0(4) . . ?
O5M Fe3 N5 178.1(4) . 2_655 ?
O6M Fe3 O4M 85.9(3) . . ?
O6M Fe3 O5M 87.0(4) . . ?
O6M Fe3 N5 91.2(4) . 2_655 ?
O6M Fe3 N13 90.6(3) . . ?
O6M Fe3 N21 175.5(3) . 2_655 ?
N13 Fe3 O4M 174.7(3) . . ?
N13 Fe3 O5M 89.9(4) . . ?
N13 Fe3 N5 91.0(3) . 2_655 ?
N21 Fe3 O4M 89.7(3) 2_655 . ?
N21 Fe3 O5M 91.9(4) 2_655 . ?
N21 Fe3 N5 89.8(3) 2_655 2_655 ?
N21 Fe3 N13 93.8(3) 2_655 . ?
O7M Fe4 N4 89.1(4) . . ?
O7M Fe4 N19 177.2(3) . . ?
O8M Fe4 O7M 88.1(3) . . ?
O8M Fe4 N4 176.6(4) . . ?
O8M Fe4 N10 92.6(4) . . ?
O8M Fe4 N19 89.8(3) . . ?
O9M Fe4 O7M 86.8(4) . . ?
O9M Fe4 O8M 88.6(4) . . ?
O9M Fe4 N4 89.3(4) . . ?
O9M Fe4 N10 178.5(4) . . ?
O9M Fe4 N19 91.2(3) . . ?
N4 Fe4 N19 92.9(3) . . ?
N10 Fe4 O7M 92.3(4) . . ?
N10 Fe4 N4 89.4(4) . . ?
N10 Fe4 N19 89.7(4) . . ?
O10M Fe5 O11M 88.5(3) . . ?
O10M Fe5 O12M 89.0(4) . . ?
O10M Fe5 N2 179.0(4) . . ?
O10M Fe5 N3 90.4(3) . 2_655 ?
O10M Fe5 N20 89.2(3) . . ?
O11M Fe5 N3 176.6(3) . 2_655 ?
O11M Fe5 N20 88.5(3) . . ?
O12M Fe5 O11M 85.6(4) . . ?
O12M Fe5 N2 91.8(4) . . ?
O12M Fe5 N3 91.1(4) . 2_655 ?
O12M Fe5 N20 173.8(4) . . ?
N2 Fe5 O11M 92.2(3) . . ?
N2 Fe5 N3 88.9(3) . 2_655 ?
N2 Fe5 N20 90.1(4) . . ?
N20 Fe5 N3 94.7(3) . 2_655 ?
Fe2 O1M H1M 125.0(18) . . ?
C1M O1M Fe2 125.0(8) . . ?
C1M O1M H1M 109.6(17) . . ?
Fe2 O2M H2M 128(2) . . ?
C2M O2M Fe2 122.2(8) . . ?
C2M O2M H2M 109(2) . . ?
Fe2 O3M H3M 125.4(18) . . ?
C3M O3M Fe2 125.0(7) . . ?
C3M O3M H3M 109.0(18) . . ?
Fe3 O4M H4M 124.4(19) . . ?
C4M O4M Fe3 126.6(15) . . ?
C4M O4M H4M 98(6) . . ?
C4N O4M Fe3 125.5(15) . . ?
C4N O4M H4M 109(2) . . ?
Fe3 O5M H5MA 128(3) . . ?
Fe3 O5M H5M 91(10) . . ?
C5M O5M Fe3 132.0(19) . . ?
C5M O5M H5M 110(5) . . ?
C5N O5M Fe3 122(3) . . ?
C5N O5M H5MA 108(3) . . ?
Fe3 O6M H6M 121.3(17) . . ?
C6M O6M Fe3 128.8(8) . . ?
C6M O6M H6M 109.7(18) . . ?
Fe4 O7M H7M 130(2) . . ?
Fe4 O7M H7MA 131(2) . . ?
C7M O7M Fe4 120.6(11) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 119.6(15) . . ?
C7N O7M H7MA 108(3) . . ?
Fe4 O8M H8M 123.9(18) . . ?
C8M O8M Fe4 126.1(7) . . ?
C8M O8M H8M 109.0(18) . . ?
Fe4 O9M H9M 133(2) . . ?
C9M O9M Fe4 117.9(9) . . ?
C9M O9M H9M 109(2) . . ?
Fe5 O10M H10M 122.8(18) . . ?
C10M O10M Fe5 127.1(7) . . ?
C10M O10M H10M 109.4(18) . . ?
Fe5 O11M H11M 123.5(16) . . ?
C11M O11M Fe5 127.1(6) . . ?
C11M O11M H11M 109.4(17) . . ?
Fe5 O12M H12A 122(2) . . ?
Fe5 O12M H12B 121(2) . . ?
Fe5 O12M H12M 112.5(17) . . ?
C12M O12M Fe5 138.7(16) . . ?
C12M O12M H12M 108.7(19) . . ?
C12N O12M Fe5 127(2) . . ?
C12N O12M H12A 108(2) . . ?
C12O O12M Fe5 128(3) . . ?
C12O O12M H12B 109(3) . . ?
C1 N1 Fe1 176.6(8) . . ?
C2 N2 Fe5 169.3(9) . . ?
C3 N3 Fe5 171.9(8) . 2_655 ?
C4 N4 Fe4 179.4(12) . . ?
C5 N5 Fe3 168.9(9) . 2_655 ?
C9 N9 Fe1 173.9(7) . . ?
C10 N10 Fe4 173.5(9) . . ?
C11 N11 Fe2 171.7(9) . . ?
C12 N12 Fe2 177.0(9) . 2_655 ?
C13 N13 Fe3 171.9(9) . . ?
C17 N17 Fe1 176.9(7) . . ?
C18 N18 Fe2 173.0(8) . . ?
C19 N19 Fe4 166.1(8) . . ?
C20 N20 Fe5 175.9(8) . . ?
C21 N21 Fe3 171.6(9) . 2_655 ?
N1 C1 Re1 176.8(8) . . ?
N2 C2 Re1 176.2(8) . . ?
N3 C3 Re1 179.1(9) . . ?
N4 C4 Re1 178.1(10) . 2_655 ?
N5 C5 Re1 177.3(9) . . ?
N6 C6 Re1 179.4(13) . . ?
N7 C7 Re1 178(2) . . ?
N8 C8 Re1 177.2(19) . . ?
N9 C9 Re2 176.6(8) . . ?
N10 C10 Re2 177.1(9) . . ?
N11 C11 Re2 178.6(10) . . ?
N12 C12 Re2 179.5(11) . . ?
N13 C13 Re2 177.9(9) . . ?
N14 C14 Re2 176.9(10) . . ?
N15 C15 Re2 178(2) . . ?
N16 C16 Re2 177(2) . . ?
N17 C17 Re3 176.9(8) . . ?
N18 C18 Re3 176.6(8) . . ?
N19 C19 Re3 178.7(10) . . ?
N20 C20 Re3 175.6(9) . . ?
N21 C21 Re3 176.3(9) . . ?
N22 C22 Re3 178.8(14) . . ?
N23 C23 Re3 178.9(11) . . ?
N24 C24 Re3 178.8(11) . . ?
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 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 H12C 109.5 . . ?
O12M C12M H12D 109.5 . . ?
O12M C12M H12E 109.5 . . ?
H12C C12M H12D 109.5 . . ?
H12C C12M H12E 109.5 . . ?
H12D C12M H12E 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 . . ?
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 . . ?
O12M C12N H12F 109.5 . . ?
O12M C12N H12G 109.5 . . ?
O12M C12N H12H 109.5 . . ?
H12F C12N H12G 109.5 . . ?
H12F C12N H12H 109.5 . . ?
H12G C12N H12H 109.5 . . ?
O12M C12O H12I 109.5 . . ?
O12M C12O H12J 109.5 . . ?
O12M C12O H12K 109.5 . . ?
H12I C12O H12J 109.5 . . ?
H12I C12O H12K 109.5 . . ?
H12J C12O H12K 109.5 . . ?
C11S O11S C11S 135(6) 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(10) . ?
Re1 C2 2.117(11) . ?
Re1 C3 2.125(10) . ?
Re1 C4 2.109(10) 2_655 ?
Re1 C5 2.129(11) . ?
Re1 C6 2.125(11) . ?
Re1 C7 2.052(14) . ?
Re1 C8 2.064(15) . ?
Re2 C9 2.121(10) . ?
Re2 C10 2.090(12) . ?
Re2 C11 2.095(11) . ?
Re2 C12 2.109(12) . ?
Re2 C13 2.116(11) . ?
Re2 C14 2.120(11) . ?
Re2 C15 2.133(15) . ?
Re2 C16 2.091(15) . ?
Re3 C17 2.134(8) . ?
Re3 C18 2.118(10) . ?
Re3 C19 2.097(10) . ?
Re3 C20 2.116(11) . ?
Re3 C21 2.127(11) . ?
Re3 C22 2.116(11) . ?
Re3 C23 2.126(11) . ?
Re3 C24 2.111(10) . ?
Fe1 N1 1.950(8) 2_655 ?
Fe1 N1 1.950(8) . ?
Fe1 N9 1.952(8) . ?
Fe1 N9 1.952(8) 2_655 ?
Fe1 N17 1.950(7) 2_655 ?
Fe1 N17 1.950(7) . ?
Fe2 O1M 2.115(8) . ?
Fe2 O2M 2.138(9) . ?
Fe2 O3M 2.100(8) . ?
Fe2 N11 2.129(10) . ?
Fe2 N12 2.109(10) 2_655 ?
Fe2 N18 2.112(9) . ?
Fe3 O4M 2.142(8) . ?
Fe3 O5M 2.133(10) . ?
Fe3 O6M 2.104(8) . ?
Fe3 N5 2.147(10) 2_655 ?
Fe3 N13 2.126(10) . ?
Fe3 N21 2.112(9) 2_655 ?
Fe4 O7M 2.128(8) . ?
Fe4 O8M 2.118(7) . ?
Fe4 O9M 2.112(9) . ?
Fe4 N4 2.130(10) . ?
Fe4 N10 2.125(10) . ?
Fe4 N19 2.134(9) . ?
Fe5 O10M 2.104(8) . ?
Fe5 O11M 2.139(7) . ?
Fe5 O12M 2.111(8) . ?
Fe5 N2 2.133(9) . ?
Fe5 N3 2.145(9) 2_655 ?
Fe5 N20 2.140(9) . ?
O1M H1M 0.871(10) . ?
O1M C1M 1.429(16) . ?
O2M H2M 0.875(10) . ?
O2M C2M 1.448(19) . ?
O3M H3M 0.874(10) . ?
O3M C3M 1.426(15) . ?
O4M H4M 0.871(10) . ?
O4M C4M 1.371(18) . ?
O4M C4N 1.416(17) . ?
O5M H5MA 0.871(10) . ?
O5M H5M 0.87(2) . ?
O5M C5M 1.37(3) . ?
O5M C5N 1.41(2) . ?
O6M H6M 0.873(10) . ?
O6M C6M 1.409(16) . ?
O7M H7M 0.871(11) . ?
O7M H7MA 0.871(10) . ?
O7M C7M 1.51(2) . ?
O7M C7N 1.44(3) . ?
O8M H8M 0.874(10) . ?
O8M C8M 1.410(15) . ?
O9M H9M 0.873(10) . ?
O9M C9M 1.48(2) . ?
O10M H10M 0.874(10) . ?
O10M C10M 1.436(14) . ?
O11M H11M 0.873(9) . ?
O11M C11M 1.403(14) . ?
O12M H12A 0.870(10) . ?
O12M H12B 0.870(10) . ?
O12M H12M 0.872(10) . ?
O12M C12M 1.399(17) . ?
O12M C12N 1.402(19) . ?
O12M C12O 1.40(2) . ?
O5S C5S 1.405(19) . ?
O6S C6S 1.39(2) . ?
O8S C8S 1.400(18) . ?
O9S C9S 1.40(2) . ?
O10S C10S 1.408(19) . ?
N1 C1 1.135(12) . ?
N2 C2 1.131(13) . ?
N3 C3 1.118(12) . ?
N4 C4 1.125(14) . ?
N5 C5 1.123(13) . ?
N6 C6 1.141(14) . ?
N7 C7 1.15(2) . ?
N8 C8 1.16(2) . ?
N9 C9 1.148(12) . ?
N10 C10 1.159(14) . ?
N11 C11 1.154(14) . ?
N12 C12 1.134(14) . ?
N13 C13 1.132(13) . ?
N14 C14 1.136(14) . ?
N15 C15 1.15(2) . ?
N16 C16 1.13(2) . ?
N17 C17 1.126(11) . ?
N18 C18 1.128(13) . ?
N19 C19 1.141(13) . ?
N20 C20 1.139(13) . ?
N21 C21 1.123(13) . ?
N22 C22 1.135(15) . ?
N23 C23 1.147(14) . ?
N24 C24 1.131(13) . ?
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 H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
C5M H5MD 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 H9MA 0.9800 . ?
C9M H9MB 0.9800 . ?
C9M H9MC 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 H12C 0.9800 . ?
C12M H12D 0.9800 . ?
C12M H12E 0.9800 . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C5N H5NA 0.9800 . ?
C5N H5NB 0.9800 . ?
C5N H5NC 0.9800 . ?
C7N H7NA 0.9800 . ?
C7N H7NB 0.9800 . ?
C7N H7NC 0.9800 . ?
C12N H12F 0.9800 . ?
C12N H12G 0.9800 . ?
C12N H12H 0.9800 . ?
C12O H12I 0.9800 . ?
C12O H12J 0.9800 . ?
C12O H12K 0.9800 . ?
O1S C1S 1.406(18) . ?
O2S C2S 1.352(19) . ?
O3S C3S 1.39(2) . ?
O4S C4S 1.394(19) . ?
O7S C7S 1.385(19) . ?
O11S C11S 1.371(19) 2_655 ?
O11S C11S 1.371(19) . ?
O12S C12S 1.40(2) . ?
O13S C13S 1.40(2) . ?
