# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1LT
_database_code_depnum_ccdc_archive 'CCDC 2032189'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_1LT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      40.27 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_1LT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result. 
;
_vrf_PLAT430_1LT                 
;
PROBLEM: Short Inter D...A Contact  O7S      ..N8       .       2.78 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is consequence of hydrogen atoms 
lack in intercluster methanol molecules.
;
_vrf_PLAT910_1LT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.6009(10)
_cell_length_b                   19.1656(6)
_cell_length_c                   32.2296(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.6480(10)
_cell_angle_gamma                90
_cell_volume                     16183.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.252
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12478
_reflns_number_total             14294
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.922
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.208
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2LT
_database_code_depnum_ccdc_archive 'CCDC 2032192'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_2LT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      80.57 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_2LT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT430_2LT                 
;na podstawie
PROBLEM: Short Inter D...A Contact  O2S      ..N22      .       2.69 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is consequence of hydrogen atoms 
lack in intercluster methanol molecules.
;
_vrf_PLAT601_2LT                 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        111 Ang**3
RESPONSE: Intercluster solvent molecules were modeled based on electron
density. No more MeOH reasonable positions were found, leaving relatively
small accessible voids.
;
_vrf_PLAT910_2LT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.7382(11)
_cell_length_b                   18.9574(7)
_cell_length_c                   32.1517(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.2590(10)
_cell_angle_gamma                90
_cell_volume                     15969.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    5.312
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0876 before and 0.0621 after correction. The Ratio of minimum to maximum transmission is 0.7645. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10436
_reflns_number_total             14106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14106
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+214.9948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Shared sites
{Re2, W2}
{Re1, W1}
{Re3, W3}
3. Restrained distances
 C4S-O4S
 1.4 with sigma of 0.02
 O4M-C4N
 1.4 with sigma of 0.02
 O4M-H4MA
 0.85 with sigma of 0.01
 C8S-O8S
 1.4 with sigma of 0.02
 C4M-O4M
 1.42 with sigma of 0.01
 C9S-O9S
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 H4M-O4M
 0.84 with sigma of 0.02
 C13S-O13S
 1.4 with sigma of 0.02
 O9M-C9N
 1.4 with sigma of 0.02
 C9M-O9M
 1.4 with sigma of 0.02
 O12S-C12S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 C2SB-O2S
 1.4 with sigma of 0.02
 C2SA-O2S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O8M-H8M
 0.85 with sigma of 0.01
 O9M-H9MA
 0.85 with sigma of 0.01
 O9M-H9M
 0.85 with sigma of 0.01
 O6M-H6M
 0.85 with sigma of 0.01
 O5M-H5M
 0.85 with sigma of 0.01
 O12M-H12M
 0.87 with sigma of 0.01
 O7M-H7M
 0.87 with sigma of 0.01
 H12A-O12M
 0.84 with sigma of 0.02
 H7MA-O7M
 0.84 with sigma of 0.02
 C12N-O12M
 1.42 with sigma of 0.01
 C4N-H4MA
 1.894104 with sigma of 0.02
 Fe3-H4MA
 2.73971 with sigma of 0.02
 H4M-C4M
 1.86 with sigma of 0.04
 C10M-H10M
 1.903513 with sigma of 0.02
 Fe5-H10M
 2.690873 with sigma of 0.02
 C11M-H11M
 1.873632 with sigma of 0.02
 Fe5-H11M
 2.728945 with sigma of 0.02
 C3M-H3M
 1.885775 with sigma of 0.02
 Fe2-H3M
 2.687549 with sigma of 0.02
 C2M-H2M
 1.947626 with sigma of 0.02
 Fe2-H2M
 2.768706 with sigma of 0.02
 C1M-H1M
 1.900063 with sigma of 0.02
 Fe2-H1M
 2.736806 with sigma of 0.02
 C8M-H8M
 1.881479 with sigma of 0.02
 C9M-H9MA
 1.904114 with sigma of 0.02
 C9N-H9M
 1.904665 with sigma of 0.02
 C6M-H6M
 1.876474 with sigma of 0.02
 C12M-H12M
 1.899358 with sigma of 0.02
 Fe5-H12M
 2.69495 with sigma of 0.02
 C7M-H7M
 1.940082 with sigma of 0.02
 Fe4-H8M
 2.699578 with sigma of 0.02
 Fe4-H9MA
 2.786874 with sigma of 0.02
 Fe4-H9M
 2.633951 with sigma of 0.02
 Fe4-H7M
 2.766293 with sigma of 0.02
 Fe3-H6M
 2.66175 with sigma of 0.02
 Fe3-H5M
 2.681262 with sigma of 0.02
 Fe4-H7MA
 2.76 with sigma of 0.04
 Fe3-H4M
 2.76 with sigma of 0.04
 H7MA-C7N
 1.87 with sigma of 0.04
4. Rigid bond restraints
 O5M, C5M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O9M \\sim C9M \\sim C9N: within 3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 3A
O7M \\sim C7N: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
Uanis(C4M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(O5M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C12N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C12M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(Re2) = Uanis(W2)
Uanis(Re1) = Uanis(W1)
Uanis(Re3) = Uanis(W3)
6. Others
 Fixed Sof: Re1(0.66667) Re2(0.66667) Re3(0.66667) W1(0.33333) W2(0.33333)
 W3(0.33333) H4MA(0.5) H7M(0.55) H9M(0.5) H9MA(0.5) H12M(0.5) C4M(0.5)
 H4MB(0.5) H4MC(0.5) H4MD(0.5) H4M(0.5) H7MA(0.45) H12A(0.5) C7M(0.55)
 H7MB(0.55) H7MC(0.55) H7MD(0.55) C9M(0.5) H9MB(0.5) H9MC(0.5) H9MD(0.5)
 C12M(0.5) H12B(0.5) H12C(0.5) H12D(0.5) C4N(0.5) H4NA(0.5) H4NB(0.5) H4NC(0.5)
 C7N(0.45) H7NA(0.45) H7NB(0.45) H7NC(0.45) C9N(0.5) H9NA(0.5) H9NB(0.5)
 H9NC(0.5) C12N(0.5) H12E(0.5) H12F(0.5) H12G(0.5) O1S(0.75) C1SA(0.5)
 C1SB(0.25) O2S(0.5) C2SA(0.25) C2SB(0.25) O3S(0.25) C3S(0.25) O4S(0.5)
 C4S(0.5) O5S(0.25) C5S(0.25) O6S(0.5) C6S(0.5) O7S(0.25) C7S(0.25) O8S(0.25)
 C8S(0.25) O9S(0.25) C9S(0.25) O10S(0.5) C10S(0.5) O11S(0.25) C11S(0.25)
 O12S(0.25) C12S(0.25) O13S(0.5) C13S(0.5)
7.a Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), C4M(H4MB,H4MC,
 H4MD), C5M(H5MA,H5MB,H5MC), C6M(H6MA,H6MB,H6MC), C7M(H7MB,H7MC,H7MD), C8M(H8MA,
 H8MB,H8MC), C9M(H9MB,H9MC,H9MD), C10M(H10A,H10B,H10C), C11M(H11A,H11B,H11C),
 C12M(H12B,H12C,H12D), C4N(H4NA,H4NB,H4NC), C7N(H7NA,H7NB,H7NC), C9N(H9NA,H9NB,
 H9NC), C12N(H12E,H12F,H12G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.44186(2) 0.44468(2) 0.12626(2) 0.03088(10) Uani 0.6667 1 d . . P A 1
Re2 Re 0.58178(2) 0.82966(2) 0.37848(2) 0.02959(10) Uani 0.6667 1 d . . P B 1
Re3 Re 0.67391(2) 0.65467(2) 0.23568(2) 0.02450(9) Uani 0.6667 1 d . . P C 1
W1 W 0.44186(2) 0.44468(2) 0.12626(2) 0.03088(10) Uani 0.3333 1 d . . P A 2
W2 W 0.58178(2) 0.82966(2) 0.37848(2) 0.02959(10) Uani 0.3333 1 d . . P B 2
W3 W 0.67391(2) 0.65467(2) 0.23568(2) 0.02450(9) Uani 0.3333 1 d . . P C 2
Fe1 Fe 0.500000 0.64261(8) 0.250000 0.0149(3) Uani 1 2 d S T P . .
Fe2 Fe 0.60587(5) 0.91831(7) 0.22998(5) 0.0349(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47322(5) 0.65238(8) 0.43334(4) 0.0425(4) Uani 1 1 d D . . . .
Fe4 Fe 0.71765(5) 0.61830(7) 0.41229(4) 0.0352(3) Uani 1 1 d D . . . .
Fe5 Fe 0.63045(5) 0.38163(6) 0.24797(4) 0.0300(3) Uani 1 1 d D . . . .
O1M O 0.5831(3) 1.0248(4) 0.2302(3) 0.059(2) Uani 1 1 d D . . . .
H1M H 0.5976(19) 1.054(2) 0.2520(18) 0.089 Uiso 1 1 d D U . . .
O2M O 0.6208(3) 0.9430(4) 0.1716(3) 0.055(2) Uani 1 1 d D . . . .
H2M H 0.629(4) 0.9827(19) 0.1644(19) 0.082 Uiso 1 1 d D U . . .
O3M O 0.6788(2) 0.9534(4) 0.2740(3) 0.056(2) Uani 1 1 d D . . . .
H3M H 0.690(2) 0.995(2) 0.274(3) 0.084 Uiso 1 1 d D U . . .
O4M O 0.4342(3) 0.5802(5) 0.4590(3) 0.070(3) Uani 1 1 d D . . . .
H4MA H 0.420(6) 0.591(3) 0.477(5) 0.105 Uiso 0.5 1 d D U P D 2
O5M O 0.4340(3) 0.7341(5) 0.4510(3) 0.076(3) Uani 1 1 d D U . . .
H5M H 0.448(2) 0.773(3) 0.462(5) 0.114 Uiso 1 1 d D U . . .
O6M O 0.5288(3) 0.6566(5) 0.5008(2) 0.063(2) Uani 1 1 d D . . . .
H6M H 0.5244(18) 0.637(6) 0.5229(9) 0.094 Uiso 1 1 d D U . . .
O7M O 0.7299(3) 0.6189(4) 0.4824(2) 0.057(2) Uani 1 1 d D U . . .
H7M H 0.7578(15) 0.608(9) 0.5061(9) 0.086 Uiso 0.55 1 d D U P E 1
O8M O 0.7800(2) 0.6884(5) 0.4286(2) 0.057(2) Uani 1 1 d D . . . .
H8M H 0.807(2) 0.687(4) 0.4534(19) 0.086 Uiso 1 1 d D U . . .
O9M O 0.7692(3) 0.5327(5) 0.4280(3) 0.064(2) Uani 1 1 d D U . . .
H9M H 0.779(10) 0.514(11) 0.454(4) 0.097 Uiso 0.5 1 d D U P F 1
H9MA H 0.778(9) 0.500(10) 0.448(7) 0.097 Uiso 0.5 1 d D U P G 2
O10M O 0.7074(2) 0.3712(4) 0.2952(2) 0.0509(19) Uani 1 1 d D . . . .
H10M H 0.7158(9) 0.355(5) 0.3221(14) 0.076 Uiso 1 1 d D U . . .
O11M O 0.6533(3) 0.3520(4) 0.1947(2) 0.0451(17) Uani 1 1 d D . . . .
H11M H 0.677(3) 0.322(4) 0.1979(14) 0.068 Uiso 1 1 d D U . . .
O12M O 0.6211(3) 0.2728(4) 0.2566(3) 0.0530(19) Uani 1 1 d D . . . .
H12M H 0.630(6) 0.2533(17) 0.2834(8) 0.080 Uiso 0.5 1 d D U P H 1
N1 N 0.4773(2) 0.5692(3) 0.2033(2) 0.0196(14) Uani 1 1 d . . . . .
N2 N 0.5528(3) 0.3937(4) 0.2010(2) 0.0320(17) Uani 1 1 d . . . . .
N3 N 0.3930(3) 0.4040(4) 0.1985(2) 0.0305(17) Uani 1 1 d . . . . .
N4 N 0.6567(3) 0.5470(5) 0.3993(3) 0.042(2) Uani 1 1 d . . . . .
N5 N 0.4861(3) 0.5690(5) 0.0833(3) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.5027(4) 0.3715(5) 0.0712(3) 0.061(3) Uani 1 1 d . . . . .
N7 N 0.4198(7) 0.2780(9) 0.1237(7) 0.152(6) Uani 1 1 d . U . . .
N8 N 0.3638(8) 0.4228(10) 0.0205(7) 0.172(7) Uani 1 1 d . U . . .
N9 N 0.5271(2) 0.7144(3) 0.2976(2) 0.0192(14) Uani 1 1 d . . . . .
N10 N 0.6655(3) 0.7046(5) 0.3982(3) 0.044(2) Uani 1 1 d . . . . .
N11 N 0.5932(3) 0.8943(4) 0.2893(3) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.4689(3) 0.8872(4) 0.3139(3) 0.041(2) Uani 1 1 d . . . . .
N13 N 0.5123(3) 0.7312(4) 0.4132(2) 0.0359(18) Uani 1 1 d . . . . .
N14 N 0.6383(3) 0.8178(5) 0.4889(3) 0.059(3) Uani 1 1 d . . . . .
N15 N 0.6935(5) 0.9083(8) 0.4145(5) 0.115(5) Uani 1 1 d . . . . .
N16 N 0.5617(5) 0.9814(6) 0.4143(4) 0.096(4) Uani 1 1 d . . . . .
N17 N 0.5657(2) 0.6450(3) 0.2461(2) 0.0162(13) Uani 1 1 d . . . . .
N18 N 0.6332(3) 0.8149(4) 0.2295(3) 0.038(2) Uani 1 1 d . . . . .
N19 N 0.7074(3) 0.6196(4) 0.3425(3) 0.0369(19) Uani 1 1 d . . . . .
N20 N 0.6457(3) 0.4887(4) 0.2368(3) 0.0346(18) Uani 1 1 d . . . . .
N21 N 0.5862(3) 0.6419(5) 0.1317(3) 0.042(2) Uani 1 1 d . . . . .
N22 N 0.7129(4) 0.7270(7) 0.1641(4) 0.098(5) Uani 1 1 d . . . . .
N23 N 0.7727(3) 0.7529(4) 0.2934(3) 0.048(2) Uani 1 1 d . . . . .
N24 N 0.7711(3) 0.5626(5) 0.2407(4) 0.073(3) Uani 1 1 d . . . . .
C1 C 0.4658(3) 0.5256(4) 0.1764(3) 0.0217(17) Uani 1 1 d . . . . .
C2 C 0.5128(3) 0.4129(4) 0.1757(3) 0.0269(19) Uani 1 1 d . . . . .
C3 C 0.4106(3) 0.4176(5) 0.1735(3) 0.0271(19) Uani 1 1 d . . . . .
C4 C 0.6217(4) 0.5109(5) 0.3905(3) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.4698(3) 0.5275(6) 0.0980(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.4820(4) 0.3968(6) 0.0908(3) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.4251(7) 0.3388(8) 0.1219(6) 0.096(5) Uani 1 1 d . U . . .
C8 C 0.3884(6) 0.4282(9) 0.0599(5) 0.104(5) Uani 1 1 d . U . . .
C9 C 0.5466(3) 0.7533(4) 0.3257(3) 0.0218(17) Uani 1 1 d . . . . .
C10 C 0.6350(3) 0.7475(5) 0.3902(3) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.5900(3) 0.8724(5) 0.3207(3) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.5082(3) 0.8663(5) 0.3367(3) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.5365(3) 0.7674(5) 0.4012(3) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6179(4) 0.8216(5) 0.4507(3) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.6539(4) 0.8810(7) 0.4006(4) 0.064(4) Uani 1 1 d . . . . .
C16 C 0.5683(5) 0.9289(6) 0.4020(4) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.6039(3) 0.6493(4) 0.2434(3) 0.0191(16) Uani 1 1 d . . . . .
C18 C 0.6464(3) 0.7581(5) 0.2320(3) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.6964(3) 0.6331(5) 0.3050(3) 0.0280(19) Uani 1 1 d . . . . .
C20 C 0.6550(3) 0.5466(5) 0.2344(3) 0.0285(19) Uani 1 1 d . . . . .
C21 C 0.6172(4) 0.6429(5) 0.1677(4) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.6995(4) 0.7015(7) 0.1891(4) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.7383(3) 0.7173(5) 0.2741(4) 0.041(2) Uani 1 1 d . . . . .
C24 C 0.7364(4) 0.5938(5) 0.2393(4) 0.047(3) Uani 1 1 d . . . . .
C1M C 0.5323(5) 1.0486(7) 0.2044(6) 0.108(6) Uani 1 1 d D . . . .
H1MA H 0.522187 1.037276 0.172136 0.162 Uiso 1 1 calc R U . . .
H1MB H 0.530568 1.099710 0.208012 0.162 Uiso 1 1 calc R U . . .
H1MC H 0.509110 1.025045 0.215416 0.162 Uiso 1 1 calc R U . . .
C2M C 0.6079(5) 0.8936(7) 0.1328(4) 0.077(4) Uani 1 1 d D . . . .
H2MA H 0.578562 0.911806 0.106531 0.116 Uiso 1 1 calc R U . . .
H2MB H 0.599524 0.847320 0.141432 0.116 Uiso 1 1 calc R U . . .
H2MC H 0.637247 0.889055 0.124840 0.116 Uiso 1 1 calc R U . . .
C3M C 0.7151(4) 0.9155(6) 0.3110(4) 0.067(4) Uani 1 1 d D . . . .
H3MA H 0.706496 0.865180 0.307474 0.101 Uiso 1 1 calc R U . . .
H3MB H 0.714825 0.932649 0.339668 0.101 Uiso 1 1 calc R U . . .
H3MC H 0.749157 0.922315 0.311563 0.101 Uiso 1 1 calc R U . . .
C4M C 0.4450(11) 0.5093(9) 0.4710(9) 0.071(8) Uani 0.5 1 d D U P I 1
H4MB H 0.423009 0.479349 0.445676 0.106 Uiso 0.5 1 calc R U P I 1
H4MC H 0.438634 0.499134 0.498097 0.106 Uiso 0.5 1 calc R U P I 1
H4MD H 0.480837 0.499581 0.477614 0.106 Uiso 0.5 1 calc R U P I 1
C5M C 0.3860(6) 0.7334(11) 0.4503(7) 0.134(8) Uani 1 1 d . U . . .
H5MA H 0.364769 0.698928 0.427832 0.201 Uiso 1 1 calc R U . . .
H5MB H 0.370661 0.780408 0.442096 0.201 Uiso 1 1 calc R U . . .
H5MC H 0.388156 0.720558 0.480598 0.201 Uiso 1 1 calc R U . . .
H4M H 0.403(3) 0.585(5) 0.455(8) 0.201 Uiso 0.5 1 d D U P J 1
H7MA H 0.727(12) 0.585(3) 0.498(4) 0.201 Uiso 0.45 1 d D U P K 2
H12A H 0.592(7) 0.26(2) 0.253(15) 0.201 Uiso 0.5 1 d D U P L 2
C6M C 0.5799(6) 0.6805(10) 0.5171(5) 0.120(6) Uani 1 1 d D U . . .
H6MA H 0.591802 0.677062 0.492630 0.180 Uiso 1 1 calc R U . . .
H6MB H 0.601538 0.651206 0.542919 0.180 Uiso 1 1 calc R U . . .
H6MC H 0.581689 0.729675 0.526958 0.180 Uiso 1 1 calc R U . . .
C7M C 0.6872(8) 0.6196(14) 0.4963(7) 0.069(7) Uani 0.55 1 d D . P M 1
H7MB H 0.655229 0.628765 0.469694 0.103 Uiso 0.55 1 calc R U P M 1
H7MC H 0.692751 0.656685 0.519132 0.103 Uiso 0.55 1 calc R U P M 1
H7MD H 0.685018 0.573735 0.509536 0.103 Uiso 0.55 1 calc R U P M 1
C8M C 0.7822(5) 0.7483(6) 0.4033(4) 0.067(4) Uani 1 1 d D . . . .
H8MA H 0.780780 0.733259 0.373585 0.100 Uiso 1 1 calc R U . . .
H8MB H 0.814213 0.773722 0.420010 0.100 Uiso 1 1 calc R U . . .
H8MC H 0.753283 0.779386 0.398639 0.100 Uiso 1 1 calc R U . . .
C9M C 0.7513(14) 0.4729(15) 0.3972(11) 0.132(12) Uani 0.5 1 d D U P N 1
H9MB H 0.715854 0.480811 0.375733 0.197 Uiso 0.5 1 calc R U P N 1
H9MC H 0.753385 0.429935 0.414859 0.197 Uiso 0.5 1 calc R U P N 1
H9MD H 0.772732 0.467491 0.380267 0.197 Uiso 0.5 1 calc R U P N 1
C10M C 0.7515(5) 0.3994(8) 0.2918(5) 0.090(5) Uani 1 1 d D . . . .
H10A H 0.741401 0.425083 0.262903 0.136 Uiso 1 1 calc R U . . .
H10B H 0.774696 0.360913 0.292731 0.136 Uiso 1 1 calc R U . . .
H10C H 0.768866 0.431715 0.317276 0.136 Uiso 1 1 calc R U . . .
C11M C 0.6363(4) 0.3822(7) 0.1514(4) 0.069(4) Uani 1 1 d D . . . .
H11A H 0.616938 0.347197 0.128382 0.103 Uiso 1 1 calc R U . . .
H11B H 0.665743 0.397950 0.145817 0.103 Uiso 1 1 calc R U . . .
H11C H 0.614380 0.422714 0.149591 0.103 Uiso 1 1 calc R U . . .
C12M C 0.6154(13) 0.2176(16) 0.2243(11) 0.092(9) Uani 0.5 1 d D U P O 1
H12B H 0.595236 0.235027 0.193390 0.138 Uiso 0.5 1 calc R U P O 1
H12C H 0.597820 0.177451 0.230679 0.138 Uiso 0.5 1 calc R U P O 1
H12D H 0.649086 0.202740 0.226927 0.138 Uiso 0.5 1 calc R U P O 1
C4N C 0.4192(10) 0.5114(10) 0.4417(10) 0.081(10) Uani 0.5 1 d D . P I 2
H4NA H 0.388380 0.513984 0.413177 0.121 Uiso 0.5 1 calc R U P I 2
H4NB H 0.412098 0.483394 0.464061 0.121 Uiso 0.5 1 calc R U P I 2
H4NC H 0.446710 0.489032 0.435895 0.121 Uiso 0.5 1 calc R U P I 2
C7N C 0.7328(9) 0.6820(16) 0.5048(9) 0.072(8) Uani 0.45 1 d D U P M 2
H7NA H 0.749626 0.717437 0.493583 0.108 Uiso 0.45 1 calc R U P M 2
H7NB H 0.752432 0.675206 0.537651 0.108 Uiso 0.45 1 calc R U P M 2
H7NC H 0.698267 0.698103 0.499133 0.108 Uiso 0.45 1 calc R U P M 2
C9N C 0.8191(10) 0.526(2) 0.4265(14) 0.147(13) Uani 0.5 1 d D U P N 2
H9NA H 0.828183 0.571488 0.416849 0.220 Uiso 0.5 1 calc R U P N 2
H9NB H 0.817912 0.489458 0.404826 0.220 Uiso 0.5 1 calc R U P N 2
H9NC H 0.844738 0.514252 0.456937 0.220 Uiso 0.5 1 calc R U P N 2
C12N C 0.6513(10) 0.2116(10) 0.2635(12) 0.092(9) Uani 0.5 1 d D U P O 2
H12E H 0.675389 0.217837 0.249320 0.138 Uiso 0.5 1 calc R U P O 2
H12F H 0.629207 0.170975 0.249614 0.138 Uiso 0.5 1 calc R U P O 2
H12G H 0.670188 0.203328 0.296260 0.138 Uiso 0.5 1 calc R U P O 2
O1S O 0.8965(4) 0.5681(6) 0.3701(4) 0.067(3) Uiso 0.75 1 d . . P . .
C1SA C 0.8460(14) 0.6019(19) 0.3636(12) 0.102(11) Uiso 0.5 1 d . . P P 2
C1SB C 0.871(2) 0.627(3) 0.3591(19) 0.070(15) Uiso 0.25 1 d . . P P 1
O2S O 0.7367(6) 0.3008(8) 0.3760(5) 0.055(4) Uiso 0.5 1 d D . P Q 2
C2SA C 0.705(2) 0.284(4) 0.397(2) 0.089(19) Uiso 0.25 1 d D . P Q 2
C2SB C 0.735(5) 0.354(5) 0.405(3) 0.21(5) Uiso 0.25 1 d D . P Q 2
O3S O 0.6534(10) 0.2216(14) 0.3430(9) 0.042(6) Uiso 0.25 1 d . . P R 1
C3S C 0.6933(17) 0.253(2) 0.3768(16) 0.048(11) Uiso 0.25 1 d . . P R 1
O4S O 0.6238(9) 1.0857(11) 0.3115(7) 0.086(6) Uiso 0.5 1 d D . P S 1
C4S C 0.6078(12) 1.0716(15) 0.3440(8) 0.068(8) Uiso 0.5 1 d D . P S 1
O5S O 0.5907(10) 1.0885(14) 0.3043(9) 0.041(7) Uiso 0.25 1 d D . P T 2
C5S C 0.6327(18) 1.068(3) 0.3434(15) 0.072(16) Uiso 0.25 1 d D . P T 2
O6S O 0.6751(9) 0.5886(12) 0.0711(8) 0.103(7) Uiso 0.5 1 d . . P . .
C6S C 0.7110(13) 0.5591(17) 0.1078(11) 0.095(10) Uiso 0.5 1 d . . P . .
O7S O 0.4903(16) 0.2488(18) 0.2357(11) 0.061(10) Uiso 0.25 1 d . . P U -2
C7S C 0.5337(13) 0.2173(18) 0.2602(13) 0.021(7) Uiso 0.25 1 d . . P U -2
O8S O 0.5449(14) 0.2222(19) 0.2853(13) 0.067(10) Uiso 0.25 1 d D . P V -1
C8S C 0.4925(19) 0.235(7) 0.272(4) 0.18(5) Uiso 0.25 1 d D . P V -1
O9S O 0.5217(10) 0.1637(14) 0.4032(9) 0.046(7) Uiso 0.25 1 d D . P W 2
C9S C 0.4683(12) 0.165(3) 0.3880(18) 0.073(15) Uiso 0.25 1 d D . P W 2
O10S O 0.5054(6) 1.1022(8) 0.4224(5) 0.054(4) Uiso 0.5 1 d D . P X 1
C10S C 0.5581(9) 1.110(2) 0.4482(13) 0.132(14) Uiso 0.5 1 d D . P X 1
O11S O 0.7319(12) 0.4998(17) 0.5332(11) 0.063(9) Uiso 0.25 1 d D . P Y 2
C11S C 0.768(3) 0.458(4) 0.525(3) 0.15(3) Uiso 0.25 1 d D . P Y 2
O12S O 0.7842(15) 0.434(2) 0.4998(14) 0.097(13) Uiso 0.25 1 d D . P Z 1
C12S C 0.8232(17) 0.483(2) 0.5123(17) 0.068(14) Uiso 0.25 1 d D . P Z 1
O13S O 0.4784(6) 0.8569(8) 0.4911(5) 0.057(4) Uiso 0.5 1 d D . P A 2
C13S C 0.5134(9) 0.8974(12) 0.4823(8) 0.065(7) Uiso 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 2.125(8) . ?
Re1 C2 2.094(9) . ?
Re1 C3 2.120(9) . ?
Re1 C4 2.097(10) 2_655 ?
Re1 C5 2.128(11) . ?
Re1 C6 2.129(10) . ?
Re1 C7 2.056(15) . ?
Re1 C8 2.077(14) . ?
Re2 C9 2.141(8) . ?
Re2 C10 2.106(10) . ?
Re2 C11 2.128(10) . ?
Re2 C12 2.105(10) . ?
Re2 C13 2.097(9) . ?
Re2 C14 2.124(10) . ?
Re2 C15 2.130(11) . ?
Re2 C16 2.121(11) . ?
Re3 C17 2.130(7) . ?
Re3 C18 2.100(9) . ?
Re3 C19 2.089(9) . ?
Re3 C20 2.117(9) . ?
Re3 C21 2.134(11) . ?
Re3 C22 2.116(10) . ?
Re3 C23 2.116(10) . ?
Re3 C24 2.097(9) . ?
W1 C1 2.125(8) . ?
W1 C2 2.094(9) . ?
W1 C3 2.120(9) . ?
W1 C4 2.097(10) 2_655 ?
W1 C5 2.128(11) . ?
W1 C6 2.129(10) . ?
W1 C7 2.056(15) . ?
W1 C8 2.077(14) . ?
W2 C9 2.141(8) . ?
W2 C10 2.106(10) . ?
W2 C11 2.128(10) . ?
W2 C12 2.105(10) . ?
W2 C13 2.097(9) . ?
W2 C14 2.124(10) . ?
W2 C15 2.130(11) . ?
W2 C16 2.121(11) . ?
W3 C17 2.130(7) . ?
W3 C18 2.100(9) . ?
W3 C19 2.089(9) . ?
W3 C20 2.117(9) . ?
W3 C21 2.134(11) . ?
W3 C22 2.116(10) . ?
W3 C23 2.116(10) . ?
W3 C24 2.097(9) . ?
Fe1 N1 1.952(7) 2_655 ?
Fe1 N1 1.952(7) . ?
Fe1 N9 1.954(7) 2_655 ?
Fe1 N9 1.954(7) . ?
Fe1 N17 1.943(6) . ?
Fe1 N17 1.943(6) 2_655 ?
Fe2 O1M 2.124(7) . ?
Fe2 O2M 2.140(7) . ?
Fe2 O3M 2.099(7) . ?
Fe2 N11 2.132(9) . ?
Fe2 N12 2.113(9) 2_655 ?
Fe2 N18 2.115(8) . ?
Fe3 O4M 2.136(8) . ?
Fe3 O5M 2.125(8) . ?
Fe3 O6M 2.101(7) . ?
Fe3 N5 2.159(10) 2_655 ?
Fe3 N13 2.123(8) . ?
Fe3 N21 2.097(8) 2_655 ?
Fe4 O7M 2.133(7) . ?
Fe4 O8M 2.116(7) . ?
Fe4 O9M 2.113(8) . ?
Fe4 N4 2.113(9) . ?
Fe4 N10 2.138(9) . ?
Fe4 N19 2.138(8) . ?
Fe5 O10M 2.116(6) . ?
Fe5 O11M 2.145(6) . ?
Fe5 O12M 2.113(7) . ?
Fe5 N2 2.133(8) . ?
Fe5 N3 2.133(8) 2_655 ?
Fe5 N20 2.137(8) . ?
O1M H1M 0.859(10) . ?
O1M C1M 1.423(14) . ?
O2M H2M 0.854(10) . ?
O2M C2M 1.480(14) . ?
O3M H3M 0.854(9) . ?
O3M C3M 1.415(13) . ?
O4M H4MA 0.855(10) . ?
O4M C4M 1.399(10) . ?
O4M H4M 0.86(2) . ?
O4M C4N 1.415(17) . ?
O5M H5M 0.851(11) . ?
O5M C5M 1.373(16) . ?
O6M H6M 0.853(10) . ?
O6M C6M 1.415(15) . ?
O7M H7M 0.873(10) . ?
O7M H7MA 0.85(2) . ?
O7M C7M 1.47(2) . ?
O7M C7N 1.38(3) . ?
O8M H8M 0.854(9) . ?
O8M C8M 1.414(13) . ?
O9M H9M 0.852(10) . ?
O9M H9MA 0.852(10) . ?
O9M C9M 1.453(18) . ?
O9M C9N 1.460(19) . ?
O10M H10M 0.856(10) . ?
O10M C10M 1.421(13) . ?
O11M H11M 0.855(9) . ?
O11M C11M 1.395(12) . ?
O12M H12M 0.873(10) . ?
O12M H12A 0.84(2) . ?
O12M C12M 1.43(3) . ?
O12M C12N 1.412(10) . ?
N1 C1 1.142(10) . ?
N2 C2 1.159(11) . ?
N3 C3 1.142(11) . ?
N4 C4 1.152(11) . ?
N5 C5 1.117(12) . ?
N6 C6 1.137(12) . ?
N7 C7 1.166(19) . ?
N8 C8 1.18(2) . ?
N9 C9 1.124(10) . ?
N10 C10 1.144(12) . ?
N11 C11 1.129(12) . ?
N12 C12 1.135(11) . ?
N13 C13 1.152(11) . ?
N14 C14 1.125(12) . ?
N15 C15 1.160(14) . ?
N16 C16 1.117(14) . ?
N17 C17 1.138(9) . ?
N18 C18 1.132(10) . ?
N19 C19 1.145(11) . ?
N20 C20 1.139(11) . ?
N21 C21 1.134(12) . ?
N22 C22 1.134(13) . ?
N23 C23 1.146(12) . ?
N24 C24 1.144(12) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4M H4MD 0.9800 . ?
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7M H7MD 0.9800 . ?
C8M H8MA 0.9800 . ?
C8M H8MB 0.9800 . ?
C8M H8MC 0.9800 . ?
C9M H9MB 0.9800 . ?
C9M H9MC 0.9800 . ?
C9M H9MD 0.9800 . ?
C10M H10A 0.9800 . ?
C10M H10B 0.9800 . ?
C10M H10C 0.9800 . ?
C11M H11A 0.9800 . ?
C11M H11B 0.9800 . ?
C11M H11C 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
C12M H12D 0.9800 . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C7N H7NA 0.9800 . ?
C7N H7NB 0.9800 . ?
C7N H7NC 0.9800 . ?
C9N H9NA 0.9800 . ?
C9N H9NB 0.9800 . ?
C9N H9NC 0.9800 . ?
C12N H12E 0.9800 . ?
C12N H12F 0.9800 . ?
C12N H12G 0.9800 . ?
O1S C1SA 1.52(4) . ?
O1S C1SB 1.31(6) . ?
O2S C2SA 1.38(2) . ?
O2S C2SB 1.40(2) . ?
C2SA C2SB 1.55(11) . ?
O3S C3S 1.35(5) . ?
O4S C4S 1.330(17) . ?
O5S C5S 1.39(2) . ?
O6S C6S 1.33(3) . ?
O7S C7S 1.31(6) . ?
O8S C8S 1.40(2) . ?
O9S C9S 1.41(2) . ?
O10S C10S 1.404(19) . ?
O11S C11S 1.42(2) . ?
O12S C12S 1.39(2) . ?
O13S C13S 1.383(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C5 74.3(3) . . ?
C1 Re1 C6 129.5(4) . . ?
C2 Re1 C1 73.8(3) . . ?
C2 Re1 C3 87.3(3) . . ?
C2 Re1 C4 147.3(3) . 2_655 ?
C2 Re1 C5 96.7(3) . . ?
C2 Re1 C6 73.2(3) . . ?
C3 Re1 C1 74.4(3) . . ?
C3 Re1 C5 146.0(3) . . ?
C3 Re1 C6 139.6(4) . . ?
C4 Re1 C1 74.9(3) 2_655 . ?
C4 Re1 C3 75.4(3) 2_655 . ?
C4 Re1 C5 83.7(4) 2_655 . ?
C4 Re1 C6 136.4(3) 2_655 . ?
C5 Re1 C6 72.8(4) . . ?
C7 Re1 C1 138.6(5) . . ?
C7 Re1 C2 84.2(6) . . ?
C7 Re1 C3 69.9(4) . . ?
C7 Re1 C4 114.4(6) . 2_655 ?
C7 Re1 C5 144.1(5) . . ?
C7 Re1 C6 73.1(5) . . ?
C7 Re1 C8 74.3(7) . . ?
C8 Re1 C1 139.5(5) . . ?
C8 Re1 C2 144.6(4) . . ?
C8 Re1 C3 110.3(6) . . ?
C8 Re1 C4 68.1(4) . 2_655 ?
C8 Re1 C5 85.5(6) . . ?
C8 Re1 C6 73.8(5) . . ?
C10 Re2 C9 73.4(3) . . ?
C10 Re2 C11 96.0(4) . . ?
C10 Re2 C14 76.0(4) . . ?
C10 Re2 C15 75.1(4) . . ?
C10 Re2 C16 144.9(4) . . ?
C11 Re2 C9 75.6(3) . . ?
C11 Re2 C15 71.0(4) . . ?
C12 Re2 C9 72.2(3) . . ?
C12 Re2 C10 145.5(3) . . ?
C12 Re2 C11 76.1(3) . . ?
C12 Re2 C14 129.3(4) . . ?
C12 Re2 C15 130.3(5) . . ?
C12 Re2 C16 69.6(4) . . ?
C13 Re2 C9 74.7(3) . . ?
C13 Re2 C10 91.7(4) . . ?
C13 Re2 C11 145.7(3) . . ?
C13 Re2 C12 78.7(3) . . ?
C13 Re2 C14 70.9(3) . . ?
C13 Re2 C15 143.0(4) . . ?
C13 Re2 C16 98.3(4) . . ?
C14 Re2 C9 132.6(3) . . ?
C14 Re2 C11 143.4(3) . . ?
C14 Re2 C15 72.4(4) . . ?
C15 Re2 C9 130.7(4) . . ?
C16 Re2 C9 141.7(4) . . ?
C16 Re2 C11 94.3(4) . . ?
C16 Re2 C14 75.7(4) . . ?
C16 Re2 C15 76.8(5) . . ?
C17 Re3 C21 75.7(3) . . ?
C18 Re3 C17 72.4(3) . . ?
C18 Re3 C20 144.6(3) . . ?
C18 Re3 C21 85.9(3) . . ?
C18 Re3 C22 78.5(4) . . ?
C18 Re3 C23 74.2(3) . . ?
C19 Re3 C17 76.1(3) . . ?
C19 Re3 C18 100.8(3) . . ?
C19 Re3 C20 78.2(3) . . ?
C19 Re3 C21 147.4(3) . . ?
C19 Re3 C22 142.4(4) . . ?
C19 Re3 C23 71.0(4) . . ?
C19 Re3 C24 87.1(4) . . ?
C20 Re3 C17 73.0(3) . . ?
C20 Re3 C21 78.3(3) . . ?
C22 Re3 C17 136.2(3) . . ?
C22 Re3 C20 123.7(4) . . ?
C22 Re3 C21 70.1(4) . . ?
C22 Re3 C23 72.7(4) . . ?
C23 Re3 C17 126.9(3) . . ?
C23 Re3 C20 135.3(3) . . ?
C23 Re3 C21 140.6(4) . . ?
C24 Re3 C17 142.8(3) . . ?
C24 Re3 C18 144.3(3) . . ?
C24 Re3 C20 71.1(3) . . ?
C24 Re3 C21 106.0(4) . . ?
C24 Re3 C22 74.5(4) . . ?
C24 Re3 C23 75.7(4) . . ?
C1 W1 C5 74.3(3) . . ?
C1 W1 C6 129.5(4) . . ?
C2 W1 C1 73.8(3) . . ?
C2 W1 C3 87.3(3) . . ?
C2 W1 C4 147.3(3) . 2_655 ?
C2 W1 C5 96.7(3) . . ?
C2 W1 C6 73.2(3) . . ?
C3 W1 C1 74.4(3) . . ?
C3 W1 C5 146.0(3) . . ?
C3 W1 C6 139.6(4) . . ?
C4 W1 C1 74.9(3) 2_655 . ?
C4 W1 C3 75.4(3) 2_655 . ?
C4 W1 C5 83.7(4) 2_655 . ?
C4 W1 C6 136.4(3) 2_655 . ?
C5 W1 C6 72.8(4) . . ?
C7 W1 C1 138.6(5) . . ?
C7 W1 C2 84.2(6) . . ?
C7 W1 C3 69.9(4) . . ?
C7 W1 C4 114.4(6) . 2_655 ?
C7 W1 C5 144.1(5) . . ?
C7 W1 C6 73.1(5) . . ?
C7 W1 C8 74.3(7) . . ?
C8 W1 C1 139.5(5) . . ?
C8 W1 C2 144.6(4) . . ?
C8 W1 C3 110.3(6) . . ?
C8 W1 C4 68.1(4) . 2_655 ?
C8 W1 C5 85.5(6) . . ?
C8 W1 C6 73.8(5) . . ?
C10 W2 C9 73.4(3) . . ?
C10 W2 C11 96.0(4) . . ?
C10 W2 C14 76.0(4) . . ?
C10 W2 C15 75.1(4) . . ?
C10 W2 C16 144.9(4) . . ?
C11 W2 C9 75.6(3) . . ?
C11 W2 C15 71.0(4) . . ?
C12 W2 C9 72.2(3) . . ?
C12 W2 C10 145.5(3) . . ?
C12 W2 C11 76.1(3) . . ?
C12 W2 C14 129.3(4) . . ?
C12 W2 C15 130.3(5) . . ?
C12 W2 C16 69.6(4) . . ?
C13 W2 C9 74.7(3) . . ?
C13 W2 C10 91.7(4) . . ?
C13 W2 C11 145.7(3) . . ?
C13 W2 C12 78.7(3) . . ?
C13 W2 C14 70.9(3) . . ?
C13 W2 C15 143.0(4) . . ?
C13 W2 C16 98.3(4) . . ?
C14 W2 C9 132.6(3) . . ?
C14 W2 C11 143.4(3) . . ?
C14 W2 C15 72.4(4) . . ?
C15 W2 C9 130.7(4) . . ?
C16 W2 C9 141.7(4) . . ?
C16 W2 C11 94.3(4) . . ?
C16 W2 C14 75.7(4) . . ?
C16 W2 C15 76.8(5) . . ?
C17 W3 C21 75.7(3) . . ?
C18 W3 C17 72.4(3) . . ?
C18 W3 C20 144.6(3) . . ?
C18 W3 C21 85.9(3) . . ?
C18 W3 C22 78.5(4) . . ?
C18 W3 C23 74.2(3) . . ?
C19 W3 C17 76.1(3) . . ?
C19 W3 C18 100.8(3) . . ?
C19 W3 C20 78.2(3) . . ?
C19 W3 C21 147.4(3) . . ?
C19 W3 C22 142.4(4) . . ?
C19 W3 C23 71.0(4) . . ?
C19 W3 C24 87.1(4) . . ?
C20 W3 C17 73.0(3) . . ?
C20 W3 C21 78.3(3) . . ?
C22 W3 C17 136.2(3) . . ?
C22 W3 C20 123.7(4) . . ?
C22 W3 C21 70.1(4) . . ?
C22 W3 C23 72.7(4) . . ?
C23 W3 C17 126.9(3) . . ?
C23 W3 C20 135.3(3) . . ?
C23 W3 C21 140.6(4) . . ?
C24 W3 C17 142.8(3) . . ?
C24 W3 C18 144.3(3) . . ?
C24 W3 C20 71.1(3) . . ?
C24 W3 C21 106.0(4) . . ?
C24 W3 C22 74.5(4) . . ?
C24 W3 C23 75.7(4) . . ?
N1 Fe1 N1 89.1(4) . 2_655 ?
N1 Fe1 N9 176.4(2) 2_655 2_655 ?
N1 Fe1 N9 89.7(3) . 2_655 ?
N1 Fe1 N9 176.4(2) . . ?
N1 Fe1 N9 89.7(3) 2_655 . ?
N9 Fe1 N9 91.8(4) . 2_655 ?
N17 Fe1 N1 89.6(2) . . ?
N17 Fe1 N1 92.3(2) 2_655 . ?
N17 Fe1 N1 92.3(2) . 2_655 ?
N17 Fe1 N1 89.6(2) 2_655 2_655 ?
N17 Fe1 N9 87.1(2) . . ?
N17 Fe1 N9 87.1(2) 2_655 2_655 ?
N17 Fe1 N9 91.1(2) . 2_655 ?
N17 Fe1 N9 91.1(2) 2_655 . ?
N17 Fe1 N17 177.4(4) . 2_655 ?
O1M Fe2 O2M 88.2(3) . . ?
O1M Fe2 N11 92.0(3) . . ?
O3M Fe2 O1M 85.4(3) . . ?
O3M Fe2 O2M 91.0(3) . . ?
O3M Fe2 N11 87.4(3) . . ?
O3M Fe2 N12 177.5(3) . 2_655 ?
O3M Fe2 N18 91.6(3) . . ?
N11 Fe2 O2M 178.4(3) . . ?
N12 Fe2 O1M 92.1(3) 2_655 . ?
N12 Fe2 O2M 89.5(3) 2_655 . ?
N12 Fe2 N11 92.1(3) 2_655 . ?
N12 Fe2 N18 90.9(3) 2_655 . ?
N18 Fe2 O1M 176.0(3) . . ?
N18 Fe2 O2M 89.3(3) . . ?
N18 Fe2 N11 90.5(3) . . ?
O4M Fe3 N5 92.9(3) . 2_655 ?
O5M Fe3 O4M 86.8(4) . . ?
O5M Fe3 N5 179.0(4) . 2_655 ?
O6M Fe3 O4M 85.6(3) . . ?
O6M Fe3 O5M 87.6(4) . . ?
O6M Fe3 N5 91.4(3) . 2_655 ?
O6M Fe3 N13 90.9(3) . . ?
N13 Fe3 O4M 174.2(3) . . ?
N13 Fe3 O5M 88.5(3) . . ?
N13 Fe3 N5 91.8(3) . 2_655 ?
N21 Fe3 O4M 89.1(3) 2_655 . ?
N21 Fe3 O5M 91.8(3) 2_655 . ?
N21 Fe3 O6M 174.6(3) 2_655 . ?
N21 Fe3 N5 89.1(3) 2_655 2_655 ?
N21 Fe3 N13 94.5(3) 2_655 . ?
O7M Fe4 N10 90.9(3) . . ?
O7M Fe4 N19 178.3(3) . . ?
O8M Fe4 O7M 88.8(3) . . ?
O8M Fe4 N10 91.2(3) . . ?
O8M Fe4 N19 89.4(3) . . ?
O9M Fe4 O7M 87.5(3) . . ?
O9M Fe4 O8M 89.1(4) . . ?
O9M Fe4 N10 178.4(3) . . ?
O9M Fe4 N19 92.3(3) . . ?
N4 Fe4 O7M 88.6(3) . . ?
N4 Fe4 O8M 177.3(3) . . ?
N4 Fe4 O9M 89.9(4) . . ?
N4 Fe4 N10 89.7(3) . . ?
N4 Fe4 N19 93.1(3) . . ?
N10 Fe4 N19 89.2(3) . . ?
O10M Fe5 O11M 88.6(3) . . ?
O10M Fe5 N2 179.0(3) . . ?
O10M Fe5 N3 91.3(3) . 2_655 ?
O10M Fe5 N20 89.1(3) . . ?
O12M Fe5 O10M 88.1(3) . . ?
O12M Fe5 O11M 86.9(3) . . ?
O12M Fe5 N2 92.6(3) . . ?
O12M Fe5 N3 89.4(3) . 2_655 ?
O12M Fe5 N20 174.1(3) . . ?
N2 Fe5 O11M 92.1(3) . . ?
N2 Fe5 N20 90.3(3) . . ?
N3 Fe5 O11M 176.3(3) 2_655 . ?
N3 Fe5 N2 88.0(3) 2_655 . ?
N3 Fe5 N20 95.8(3) 2_655 . ?
N20 Fe5 O11M 87.9(3) . . ?
Fe2 O1M H1M 125(2) . . ?
C1M O1M Fe2 122.9(7) . . ?
C1M O1M H1M 108(2) . . ?
Fe2 O2M H2M 128.1(19) . . ?
C2M O2M Fe2 122.0(6) . . ?
C2M O2M H2M 109.0(18) . . ?
Fe2 O3M H3M 124.7(17) . . ?
C3M O3M Fe2 126.4(6) . . ?
C3M O3M H3M 108.7(17) . . ?
Fe3 O4M H4MA 126(2) . . ?
Fe3 O4M H4M 124(4) . . ?
C4M O4M Fe3 129.1(12) . . ?
C4M O4M H4M 104(4) . . ?
C4N O4M Fe3 124.3(12) . . ?
C4N O4M H4MA 109(2) . . ?
Fe3 O5M H5M 123(2) . . ?
C5M O5M Fe3 129.1(10) . . ?
C5M O5M H5M 108(3) . . ?
Fe3 O6M H6M 122.2(17) . . ?
C6M O6M Fe3 128.8(7) . . ?
C6M O6M H6M 108.4(18) . . ?
Fe4 O7M H7M 128(2) . . ?
Fe4 O7M H7MA 128(4) . . ?
C7M O7M Fe4 121.8(9) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 120.3(14) . . ?
C7N O7M H7MA 110(4) . . ?
Fe4 O8M H8M 124.2(17) . . ?
C8M O8M Fe4 126.6(6) . . ?
C8M O8M H8M 109.0(17) . . ?
Fe4 O9M H9M 119(2) . . ?
Fe4 O9M H9MA 135(3) . . ?
C9M O9M Fe4 114.9(15) . . ?
C9M O9M H9M 103(10) . . ?
C9N O9M Fe4 131.0(17) . . ?
C9N O9M H9MA 88(10) . . ?
Fe5 O10M H10M 122.4(17) . . ?
C10M O10M Fe5 127.7(7) . . ?
C10M O10M H10M 109.1(18) . . ?
Fe5 O11M H11M 124.1(16) . . ?
C11M O11M Fe5 126.4(6) . . ?
C11M O11M H11M 109.4(17) . . ?
Fe5 O12M H12M 123(2) . . ?
Fe5 O12M H12A 117(10) . . ?
C12M O12M Fe5 126.9(13) . . ?
C12M O12M H12M 108(3) . . ?
C12N O12M Fe5 136.1(13) . . ?
C12N O12M H12A 106(10) . . ?
C1 N1 Fe1 177.5(6) . . ?
C2 N2 Fe5 167.8(7) . . ?
C3 N3 Fe5 172.6(7) . 2_655 ?
C4 N4 Fe4 176.2(8) . . ?
C5 N5 Fe3 170.3(8) . 2_655 ?
C9 N9 Fe1 174.4(6) . . ?
C10 N10 Fe4 175.4(8) . . ?
C11 N11 Fe2 169.7(8) . . ?
C12 N12 Fe2 175.8(8) . 2_655 ?
C13 N13 Fe3 171.8(8) . . ?
C17 N17 Fe1 177.1(6) . . ?
C18 N18 Fe2 174.2(7) . . ?
C19 N19 Fe4 165.6(8) . . ?
C20 N20 Fe5 174.5(7) . . ?
C21 N21 Fe3 173.2(8) . 2_655 ?
N1 C1 Re1 178.1(6) . . ?
N1 C1 W1 178.1(6) . . ?
N2 C2 Re1 175.9(7) . . ?
N2 C2 W1 175.9(7) . . ?
N3 C3 Re1 178.6(8) . . ?
N3 C3 W1 178.6(8) . . ?
N4 C4 Re1 179.2(8) . 2_655 ?
N5 C5 Re1 176.9(8) . . ?
N5 C5 W1 176.9(8) . . ?
N6 C6 Re1 178.8(9) . . ?
N6 C6 W1 178.8(9) . . ?
N7 C7 Re1 173(2) . . ?
N7 C7 W1 173(2) . . ?
N8 C8 Re1 170(2) . . ?
N8 C8 W1 170(2) . . ?
N9 C9 Re2 178.4(8) . . ?
N9 C9 W2 178.4(8) . . ?
N10 C10 Re2 176.9(8) . . ?
N10 C10 W2 176.9(8) . . ?
N11 C11 Re2 178.1(8) . . ?
N11 C11 W2 178.1(8) . . ?
N12 C12 Re2 178.6(9) . . ?
N12 C12 W2 178.6(9) . . ?
N13 C13 Re2 177.7(8) . . ?
N13 C13 W2 177.7(8) . . ?
N14 C14 Re2 177.9(9) . . ?
N14 C14 W2 177.9(9) . . ?
N15 C15 Re2 177.1(13) . . ?
N15 C15 W2 177.1(13) . . ?
N16 C16 Re2 179.1(14) . . ?
N16 C16 W2 179.1(14) . . ?
N17 C17 Re3 177.4(7) . . ?
N17 C17 W3 177.4(7) . . ?
N18 C18 Re3 176.9(7) . . ?
N18 C18 W3 176.9(7) . . ?
N19 C19 Re3 177.7(8) . . ?
N19 C19 W3 177.7(8) . . ?
N20 C20 Re3 175.5(8) . . ?
N20 C20 W3 175.5(8) . . ?
N21 C21 Re3 174.7(8) . . ?
N21 C21 W3 174.7(8) . . ?
N22 C22 Re3 179.5(12) . . ?
N22 C22 W3 179.5(12) . . ?
N23 C23 Re3 177.4(9) . . ?
N23 C23 W3 177.4(9) . . ?
N24 C24 Re3 177.5(10) . . ?
N24 C24 W3 177.5(10) . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
O4M C4M H4MD 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
H4MB C4M H4MD 109.5 . . ?
H4MC C4M H4MD 109.5 . . ?
O5M C5M H5MA 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
O6M C6M H6MA 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
O7M C7M H7MB 109.5 . . ?
O7M C7M H7MC 109.5 . . ?
O7M C7M H7MD 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
H7MB C7M H7MD 109.5 . . ?
H7MC C7M H7MD 109.5 . . ?
O8M C8M H8MA 109.5 . . ?
O8M C8M H8MB 109.5 . . ?
O8M C8M H8MC 109.5 . . ?
H8MA C8M H8MB 109.5 . . ?
H8MA C8M H8MC 109.5 . . ?
H8MB C8M H8MC 109.5 . . ?
O9M C9M H9MB 109.5 . . ?
O9M C9M H9MC 109.5 . . ?
O9M C9M H9MD 109.5 . . ?
H9MB C9M H9MC 109.5 . . ?
H9MB C9M H9MD 109.5 . . ?
H9MC C9M H9MD 109.5 . . ?
O10M C10M H10A 109.5 . . ?
O10M C10M H10B 109.5 . . ?
O10M C10M H10C 109.5 . . ?
H10A C10M H10B 109.5 . . ?
H10A C10M H10C 109.5 . . ?
H10B C10M H10C 109.5 . . ?
O11M C11M H11A 109.5 . . ?
O11M C11M H11B 109.5 . . ?
O11M C11M H11C 109.5 . . ?
H11A C11M H11B 109.5 . . ?
H11A C11M H11C 109.5 . . ?
H11B C11M H11C 109.5 . . ?
O12M C12M H12B 109.5 . . ?
O12M C12M H12C 109.5 . . ?
O12M C12M H12D 109.5 . . ?
H12B C12M H12C 109.5 . . ?
H12B C12M H12D 109.5 . . ?
H12C C12M H12D 109.5 . . ?
O4M C4N H4NA 109.5 . . ?
O4M C4N H4NB 109.5 . . ?
O4M C4N H4NC 109.5 . . ?
H4NA C4N H4NB 109.5 . . ?
H4NA C4N H4NC 109.5 . . ?
H4NB C4N H4NC 109.5 . . ?
O7M C7N H7NA 109.5 . . ?
O7M C7N H7NB 109.5 . . ?
O7M C7N H7NC 109.5 . . ?
H7NA C7N H7NB 109.5 . . ?
H7NA C7N H7NC 109.5 . . ?
H7NB C7N H7NC 109.5 . . ?
O9M C9N H9NA 109.5 . . ?
O9M C9N H9NB 109.5 . . ?
O9M C9N H9NC 109.5 . . ?
H9NA C9N H9NB 109.5 . . ?
H9NA C9N H9NC 109.5 . . ?
H9NB C9N H9NC 109.5 . . ?
O12M C12N H12E 109.5 . . ?
O12M C12N H12F 109.5 . . ?
O12M C12N H12G 109.5 . . ?
H12E C12N H12F 109.5 . . ?
H12E C12N H12G 109.5 . . ?
H12F C12N H12G 109.5 . . ?
C2SA O2S C2SB 68(5) . . ?
O2S C2SA C2SB 57(3) . . ?
O2S C2SB C2SA 56(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1RT
_database_code_depnum_ccdc_archive 'CCDC 2032191'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1RT                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.899 Why?  
RESPONSE: Crystal is unstable in room temperature. Despite many 
attempts of measurement in capillary with drop of methanol, no 
greater completeness was obtained prior to crystal breakup.
;
_vrf_PLAT043_1RT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      80.54 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_1RT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT315_1RT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C8S Check 
RESPONSE: In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_1RT                 
;
PROBLEM: Short Inter D...A Contact  O8S      ..N22      .       2.76 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is consequence of hydrogen atoms 
lack in intercluster methanol molecules.
;
_vrf_PLAT910_1RT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
_vrf_PLAT911_1RT                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1461 Report
RESPONSE: Crystal is unstable in room temperature. Despite many 
attempts of measurement in capillary with drop of methanol, no 
greater completeness was obtained prior to crystal breakup. 
Due to 0.899 low completeness a number of reflections are missing.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.6620(17)
_cell_length_b                   19.4695(10)
_cell_length_c                   32.620(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.855(2)
_cell_angle_gamma                90
_cell_volume                     16648.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0354 after correction.
The Ratio of minimum to maximum transmission is 0.6194.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7676
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22624
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10434
_reflns_number_total             13236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.437
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13236
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+501.2677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          ?
_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
2. Shared sites
{Re3, W3}
{Re1, W1}
{Re2, W2}
3. Restrained distances
 C5M-O5M
 1.4 with sigma of 0.02
 O12M-C12N
 1.4 with sigma of 0.02
 C5S-O5S
 1.4 with sigma of 0.02
 O12M-C12M
 1.4 with sigma of 0.01
 O12M-H12A
 0.85 with sigma of 0.01
 O12M-H12M
 0.85 with sigma of 0.01
 O7M-C7N
 1.4 with sigma of 0.02
 C7M-O7M
 1.4 with sigma of 0.02
 O7M-H7MA
 0.85 with sigma of 0.01
 C4M-O4M
 1.4 with sigma of 0.02
 C1S-O1SA
 1.4 with sigma of 0.02
 O7M-H7M
 0.85 with sigma of 0.01
 O1SA_$2-H7MA
 2.5 with sigma of 0.02
 O4M-C4M
 1.4 with sigma of 0.01
 H4MC_$1-H4MC
 -3.2 with sigma of 0.02
 C5N-O5M
 1.4 with sigma of 0.02
 O9M-C9M
 1.4 with sigma of 0.02
 C1M-O1M
 1.4 with sigma of 0.01
 O9S-C9S
 1.4 with sigma of 0.02
 H1M-Fe2
 2.67 with sigma of 0.02
 H1M-O9S
 -2 with sigma of 0.02
 O8S-C8S
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 C2S-O2SA
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 O11S-C11S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 C26-O7S
 1.4 with sigma of 0.02
 C4S-O4S
 1.4 with sigma of 0.02
 O2SB-C2S
 1.4 with sigma of 0.02
 O2SA-C2S
 1.4 with sigma of 0.02
 O1SB-C1S
 1.4 with sigma of 0.02
 O11M-H11M
 0.85 with sigma of 0.01
 O3M-H3M
 0.85 with sigma of 0.01
 O8M-H8M
 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
 O4M-H4M
 0.85 with sigma of 0.01
 H2M-Fe2
 2.67 with sigma of 0.02
 O9M-H9M
 0.85 with sigma of 0.01
 C12M-H12M
 1.859083 with sigma of 0.02
 Fe5-H12M
 2.615053 with sigma of 0.02
 C12N-H12A
 1.870196 with sigma of 0.02
 Fe5-H12A
 2.766853 with sigma of 0.02
 C7N-H7MA
 1.876842 with sigma of 0.02
 Fe4-H7M
 2.730652 with sigma of 0.02
 C7M-H7M
 1.861441 with sigma of 0.02
 Fe4-H7MA
 2.735242 with sigma of 0.02
 C4M-H4M
 1.854942 with sigma of 0.02
 C9M-H9M
 1.873946 with sigma of 0.02
 C5N-H5MA
 1.86081 with sigma of 0.02
 Fe2-H3M
 2.692643 with sigma of 0.02
 C8M-H8M
 1.884236 with sigma of 0.02
 C3M-H3M
 1.879578 with sigma of 0.02
 C11M-H11M
 1.854114 with sigma of 0.02
 Fe3-H5M
 2.702735 with sigma of 0.02
 Fe5-H11M
 2.711022 with sigma of 0.02
 C5M-H5M
 1.861406 with sigma of 0.02
 Fe3-H5MA
 2.613647 with sigma of 0.02
 Fe4-H8M
 2.729079 with sigma of 0.02
 Fe3-H4M
 2.657208 with sigma of 0.02
 Fe4-H9M
 2.749849 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C12M \\sim O12M: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
O12M \\sim C12N: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
C7M \\sim O7M: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
C7N \\sim O7M: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
O4M \\sim C4M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1M \\sim O1M: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
O5M \\sim C5N: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O5M \\sim C5M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C9M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N16) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C12N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C12M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C5M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.05
Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(N15) \\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 0.2
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(Re3) = Uanis(W3)
Uanis(Re1) = Uanis(W1)
Uanis(Re2) = Uanis(W2)
5. Others
 Fixed Sof: Re1(0.83333) Re2(0.83333) Re3(0.83333) H5M(0.6) H5MA(0.4) H7M(0.5)
 H7MA(0.5) H12M(0.7) H12A(0.3) C5M(0.6) H5MB(0.6) H5MC(0.6) H5MD(0.6) C7M(0.5)
 H7MB(0.5) H7MC(0.5) H7MD(0.5) C7N(0.5) H7NA(0.5) H7NB(0.5) H7NC(0.5)
 O11S(0.25) C11S(0.25) O3S(0.5) C3S(0.5) C5N(0.4) H5NA(0.4) H5NB(0.4) H5NC(0.4)
 C12M(0.7) H12B(0.7) H12C(0.7) H12D(0.7) C12N(0.3) H12E(0.3) H12F(0.3)
 H12G(0.3) O10S(0.5) C10S(0.5) O5S(0.25) C5S(0.25) O9S(0.5) C9S(0.5) O2SA(0.25)
 C2S(0.5) O1SA(0.25) C1S(0.5) O12S(0.25) C12S(0.25) O6S(0.25) C6S(0.25)
 C26(0.25) O7S(0.25) C4S(0.25) O4S(0.25) O2SB(0.25) O1SB(0.25) W3(0.16667)
 W1(0.16667) W2(0.16667)
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), C10M(H10A,H10B,H10C), C11M(H11A,H11B,H11C), C7N(H7NA,H7NB,H7NC),
 C5N(H5NA,H5NB,H5NC), C12M(H12B,H12C,H12D), C12N(H12E,H12F,H12G), C9M(H9MA,H9MB,
 H9MC)
6.b Idealised tetrahedral OH refined as rotating group:
 O1M(H1M), O2M(H2M), O6M(H6M), O10M(H10M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43935(2) 0.45095(2) 0.12546(2) 0.02899(11) Uani 0.8333 1 d . . P A 1
Re2 Re 0.57961(2) 0.83299(2) 0.38083(2) 0.03141(11) Uani 0.8333 1 d . . P B 1
Re3 Re 0.67827(2) 0.65874(2) 0.23456(2) 0.02587(10) Uani 0.8333 1 d . . P C 1
Fe1 Fe 0.500000 0.64781(9) 0.250000 0.0203(4) Uani 1 2 d S T P . .
Fe2 Fe 0.60640(5) 0.91343(7) 0.23416(5) 0.0354(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47156(6) 0.65152(8) 0.43011(5) 0.0359(3) Uani 1 1 d D . . . .
Fe4 Fe 0.71502(5) 0.62944(8) 0.40755(5) 0.0367(3) Uani 1 1 d D . . . .
Fe5 Fe 0.62786(5) 0.39457(7) 0.24623(5) 0.0321(3) Uani 1 1 d D . . . .
O1M O 0.5811(4) 1.0142(5) 0.2385(4) 0.091(4) Uani 1 1 d D U . . .
H1M H 0.600517 1.043237 0.254801 0.136 Uiso 1 1 calc DR U . . .
O2M O 0.6218(4) 0.9463(6) 0.1779(4) 0.079(3) Uani 1 1 d . . . . .
H2M H 0.623500 0.987062 0.172330 0.118 Uiso 1 1 calc DR U . . .
O3M O 0.6801(3) 0.9482(5) 0.2765(3) 0.063(3) Uani 1 1 d D . . . .
H3M H 0.693(2) 0.985(4) 0.272(3) 0.095 Uiso 1 1 d D U . . .
O4M O 0.4309(4) 0.5797(5) 0.4528(4) 0.076(3) Uani 1 1 d D U . . .
H4M H 0.402(2) 0.5917(19) 0.452(4) 0.115 Uiso 1 1 d D U . . .
O5M O 0.4290(5) 0.7268(6) 0.4478(4) 0.090(3) Uani 1 1 d D U . . .
H5M H 0.434(5) 0.735(5) 0.4748(9) 0.135 Uiso 0.6 1 d D U P D 1
H5MA H 0.4463(19) 0.759(7) 0.465(7) 0.135 Uiso 0.4 1 d D U P E 2
O6M O 0.5240(3) 0.6547(5) 0.4981(3) 0.059(2) Uani 1 1 d . . . . .
H6M H 0.515397 0.642844 0.518175 0.089 Uiso 1 1 calc R U . . .
O7M O 0.7305(4) 0.6251(5) 0.4775(3) 0.075(3) Uani 1 1 d D U . . .
H7M H 0.730(8) 0.5891(15) 0.492(2) 0.112 Uiso 0.5 1 d D U P F 1
H7MA H 0.7568(16) 0.607(4) 0.4977(9) 0.112 Uiso 0.5 1 d D U P G 2
O8M O 0.7808(3) 0.6943(5) 0.4271(3) 0.056(2) Uani 1 1 d D . . . .
H8M H 0.804(3) 0.696(5) 0.4536(13) 0.084 Uiso 1 1 d D U . . .
O10M O 0.7043(3) 0.3801(5) 0.2922(3) 0.058(2) Uani 1 1 d . . . . .
H10M H 0.711140 0.355562 0.314329 0.087 Uiso 1 1 calc R U . . .
O11M O 0.6523(3) 0.3623(5) 0.1951(3) 0.054(2) Uani 1 1 d D . . . .
H11M H 0.679(3) 0.337(5) 0.2010(13) 0.081 Uiso 1 1 d D U . . .
O12M O 0.6148(4) 0.2879(4) 0.2521(4) 0.082(3) Uani 1 1 d D U . . .
H12M H 0.592(4) 0.2697(15) 0.229(2) 0.122 Uiso 0.7 1 d D U P H 1
H12A H 0.627(5) 0.2526(11) 0.245(6) 0.122 Uiso 0.3 1 d D U P I 2
N1 N 0.4789(3) 0.5695(4) 0.2011(3) 0.0363(19) Uani 1 1 d . . . . .
N2 N 0.5516(3) 0.4068(5) 0.1980(3) 0.042(2) Uani 1 1 d . . . . .
N3 N 0.3932(4) 0.4163(5) 0.1991(3) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.6527(4) 0.5601(5) 0.3942(3) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.4851(4) 0.5729(5) 0.0839(3) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.4953(5) 0.3805(7) 0.0666(4) 0.073(3) Uani 1 1 d . U . . .
N7 N 0.4232(8) 0.2867(7) 0.1275(7) 0.126(7) Uani 1 1 d . . . . .
N8 N 0.3491(8) 0.4188(11) 0.0300(7) 0.155(8) Uani 1 1 d . U . . .
N9 N 0.5291(3) 0.7201(4) 0.3026(3) 0.0346(19) Uani 1 1 d . . . . .
N10 N 0.6665(3) 0.7173(6) 0.3971(3) 0.051(2) Uani 1 1 d . . . . .
N11 N 0.5954(4) 0.8864(5) 0.2928(3) 0.046(2) Uani 1 1 d . . . . .
N12 N 0.4680(3) 0.8858(5) 0.3112(4) 0.049(2) Uani 1 1 d . . . . .
N13 N 0.5112(3) 0.7308(5) 0.4134(3) 0.042(2) Uani 1 1 d . . . . .
N14 N 0.6395(4) 0.8158(6) 0.4888(4) 0.066(3) Uani 1 1 d . . . . .
N15 N 0.6810(8) 0.9278(12) 0.4148(7) 0.166(9) Uani 1 1 d . U . . .
N16 N 0.5466(9) 0.9663(11) 0.4210(7) 0.171(9) Uani 1 1 d . U . . .
N17 N 0.5724(3) 0.6521(5) 0.2481(3) 0.035(2) Uani 1 1 d . . . . .
N18 N 0.6367(3) 0.8146(5) 0.2302(3) 0.041(2) Uani 1 1 d . . . . .
N19 N 0.7081(3) 0.6329(5) 0.3401(3) 0.045(2) Uani 1 1 d . . . . .
N20 N 0.6467(3) 0.4987(5) 0.2369(3) 0.042(2) Uani 1 1 d . . . . .
N21 N 0.5882(4) 0.6443(5) 0.1350(3) 0.049(2) Uani 1 1 d . . . . .
N22 N 0.7151(6) 0.7244(9) 0.1618(5) 0.100(5) Uani 1 1 d . . . . .
N23 N 0.7780(4) 0.7539(6) 0.2893(4) 0.056(3) Uani 1 1 d . . . . .
N24 N 0.7703(4) 0.5615(6) 0.2368(6) 0.088(5) Uani 1 1 d . . . . .
C1 C 0.4659(3) 0.5274(5) 0.1744(3) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.5113(4) 0.4218(5) 0.1725(4) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.4096(4) 0.4259(5) 0.1743(4) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.6204(4) 0.5225(6) 0.3885(3) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.4681(4) 0.5295(6) 0.0977(3) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.4761(5) 0.4040(5) 0.0871(4) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.4291(6) 0.3456(7) 0.1270(5) 0.066(4) Uani 1 1 d . . . . .
C8 C 0.3799(6) 0.4294(8) 0.0640(6) 0.081(5) Uani 1 1 d . U . . .
C9 C 0.5483(4) 0.7588(5) 0.3312(3) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.6361(4) 0.7585(6) 0.3908(4) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.5911(3) 0.8696(5) 0.3248(3) 0.035(2) Uani 1 1 d . . . . .
C12 C 0.5070(4) 0.8686(5) 0.3366(4) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.5349(4) 0.7678(5) 0.4025(3) 0.036(2) Uani 1 1 d . . . . .
C14 C 0.6186(4) 0.8227(6) 0.4508(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.6443(8) 0.8950(11) 0.4007(7) 0.111(7) Uani 1 1 d . U . . .
C16 C 0.5571(8) 0.9166(9) 0.4071(7) 0.110(7) Uani 1 1 d . U . . .
C17 C 0.6094(4) 0.6556(5) 0.2434(3) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.6511(4) 0.7599(5) 0.2315(4) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.6989(4) 0.6418(5) 0.3025(3) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.6577(4) 0.5551(5) 0.2343(4) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.6209(4) 0.6474(5) 0.1698(3) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.7017(4) 0.7024(7) 0.1859(5) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.7437(4) 0.7199(6) 0.2707(4) 0.044(3) Uani 1 1 d . . . . .
C24 C 0.7379(4) 0.5947(6) 0.2365(5) 0.051(3) Uani 1 1 d . . . . .
C1M C 0.5359(8) 1.0457(13) 0.2101(10) 0.203(13) Uani 1 1 d D U . . .
H1MA H 0.520995 1.020033 0.182731 0.305 Uiso 1 1 calc R U . . .
H1MB H 0.542986 1.091641 0.203609 0.305 Uiso 1 1 calc R U . . .
H1MC H 0.512472 1.047141 0.224435 0.305 Uiso 1 1 calc R U . . .
C2M C 0.6085(8) 0.9075(15) 0.1381(6) 0.144(10) Uani 1 1 d . . . . .
H2MA H 0.579819 0.928367 0.114571 0.215 Uiso 1 1 calc R U . . .
H2MB H 0.599827 0.861568 0.143164 0.215 Uiso 1 1 calc R U . . .
H2MC H 0.636945 0.906181 0.129692 0.215 Uiso 1 1 calc R U . . .
C3M C 0.7153(6) 0.9152(9) 0.3149(6) 0.093(5) Uani 1 1 d D . . . .
H3MA H 0.708012 0.866836 0.313036 0.139 Uiso 1 1 calc R U . . .
H3MB H 0.712578 0.933764 0.341125 0.139 Uiso 1 1 calc R U . . .
H3MC H 0.749188 0.922294 0.316755 0.139 Uiso 1 1 calc R U . . .
C4M C 0.4343(9) 0.5085(7) 0.4567(8) 0.140(7) Uani 1 1 d D U . . .
H4MA H 0.402515 0.488442 0.436990 0.210 Uiso 1 1 calc R U . . .
H4MB H 0.441510 0.495586 0.487033 0.210 Uiso 1 1 calc R U . . .
H4MC H 0.461142 0.492499 0.448652 0.210 Uiso 1 1 calc DR U . . .
C5M C 0.4033(15) 0.7823(16) 0.4210(12) 0.133(10) Uani 0.6 1 d D U P J 1
H5MB H 0.417248 0.824494 0.436332 0.200 Uiso 0.6 1 calc R U P J 1
H5MC H 0.367706 0.779779 0.415206 0.200 Uiso 0.6 1 calc R U P J 1
H5MD H 0.407257 0.780809 0.393218 0.200 Uiso 0.6 1 calc R U P J 1
C6M C 0.5743(7) 0.6756(13) 0.5165(7) 0.141(10) Uani 1 1 d . . . . .
H6MA H 0.588437 0.671845 0.494473 0.212 Uiso 1 1 calc R U . . .
H6MB H 0.593377 0.647062 0.541781 0.212 Uiso 1 1 calc R U . . .
H6MC H 0.576211 0.722525 0.526158 0.212 Uiso 1 1 calc R U . . .
C7M C 0.7310(17) 0.6826(17) 0.5034(13) 0.117(12) Uani 0.5 1 d D U P K 1
H7MB H 0.734923 0.723467 0.488648 0.176 Uiso 0.5 1 calc R U P K 1
H7MC H 0.758846 0.678931 0.532270 0.176 Uiso 0.5 1 calc R U P K 1
H7MD H 0.699420 0.684923 0.507118 0.176 Uiso 0.5 1 calc R U P K 1
C8M C 0.7880(7) 0.7493(9) 0.4020(5) 0.089(5) Uani 1 1 d D . . . .
H8MA H 0.786656 0.732277 0.373923 0.134 Uiso 1 1 calc R U . . .
H8MB H 0.820589 0.770132 0.418470 0.134 Uiso 1 1 calc R U . . .
H8MC H 0.761534 0.782742 0.396537 0.134 Uiso 1 1 calc R U . . .
O9M O 0.7637(4) 0.5432(5) 0.4204(3) 0.073(3) Uani 1 1 d D . . . .
H9M H 0.792(3) 0.534(4) 0.442(3) 0.110 Uiso 1 1 d D U . . .
C10M C 0.7498(5) 0.3996(9) 0.2883(6) 0.080(5) Uani 1 1 d . . . . .
H10A H 0.741689 0.427037 0.261834 0.120 Uiso 1 1 calc R U . . .
H10B H 0.767992 0.359267 0.286238 0.120 Uiso 1 1 calc R U . . .
H10C H 0.770698 0.425820 0.314163 0.120 Uiso 1 1 calc R U . . .
C11M C 0.6365(6) 0.3869(11) 0.1520(5) 0.104(7) Uani 1 1 d D . . . .
H11A H 0.610040 0.357846 0.131932 0.156 Uiso 1 1 calc R U . . .
H11B H 0.664777 0.387389 0.143390 0.156 Uiso 1 1 calc R U . . .
H11C H 0.623537 0.432769 0.150592 0.156 Uiso 1 1 calc R U . . .
C7N C 0.6928(11) 0.631(2) 0.4953(11) 0.093(10) Uani 0.5 1 d D U P K 2
H7NA H 0.670605 0.669168 0.481116 0.140 Uiso 0.5 1 calc R U P K 2
H7NB H 0.709154 0.639461 0.526995 0.140 Uiso 0.5 1 calc R U P K 2
H7NC H 0.673249 0.589778 0.489787 0.140 Uiso 0.5 1 calc R U P K 2
O11S O 0.532(3) 1.065(4) 0.061(3) 0.18(3) Uiso 0.25 1 d D . P . .
C11S C 0.519(6) 1.110(7) 0.024(4) 0.22(7) Uiso 0.25 1 d D . P . .
O3S O 0.3285(15) 0.606(2) 0.4349(14) 0.157(13) Uiso 0.5 1 d . . P L 1
C3S C 0.282(3) 0.569(4) 0.403(3) 0.20(4) Uiso 0.5 1 d . . P L 1
C5N C 0.3792(11) 0.728(3) 0.445(2) 0.126(12) Uani 0.4 1 d D U P J 2
H5NA H 0.356829 0.707871 0.417027 0.188 Uiso 0.4 1 calc R U P J 2
H5NB H 0.369169 0.775202 0.445832 0.188 Uiso 0.4 1 calc R U P J 2
H5NC H 0.377269 0.703328 0.469374 0.188 Uiso 0.4 1 calc R U P J 2
C12M C 0.6442(11) 0.2347(15) 0.2792(13) 0.163(13) Uani 0.7 1 d D U P M 1
H12B H 0.679741 0.245960 0.289423 0.244 Uiso 0.7 1 calc R U P M 1
H12C H 0.637414 0.192865 0.262199 0.244 Uiso 0.7 1 calc R U P M 1
H12D H 0.635622 0.228828 0.304537 0.244 Uiso 0.7 1 calc R U P M 1
C12N C 0.5690(17) 0.268(3) 0.256(3) 0.119(17) Uani 0.3 1 d D U P M 2
H12E H 0.549979 0.308476 0.256136 0.179 Uiso 0.3 1 calc R U P M 2
H12F H 0.576933 0.242453 0.282673 0.179 Uiso 0.3 1 calc R U P M 2
H12G H 0.549086 0.240292 0.230266 0.179 Uiso 0.3 1 calc R U P M 2
O8S O 0.7392(7) 0.3170(10) 0.3742(7) 0.165(7) Uiso 1 1 d D . . N 1
C8S C 0.7090(13) 0.2942(19) 0.3965(12) 0.212(15) Uiso 1 1 d D . . N 1
O10S O 0.6133(11) 1.0782(15) 0.1458(10) 0.114(9) Uiso 0.5 1 d D . P . .
C10S C 0.6557(16) 1.104(3) 0.1408(19) 0.153(19) Uiso 0.5 1 d D . P . .
O5S O 0.500000 0.259(3) 0.250000 0.17(2) Uiso 0.5 2 d DS . P O 1
C5S C 0.544(3) 0.233(5) 0.284(3) 0.14(4) Uiso 0.25 1 d D . P O 1
O9S O 0.6079(14) 1.0807(19) 0.3138(12) 0.152(12) Uiso 0.5 1 d D . P . .
C9S C 0.6600(16) 1.082(4) 0.337(2) 0.21(3) Uiso 0.5 1 d D . P . .
O2SA O 0.396(3) 0.737(5) 0.516(3) 0.21(4) Uiso 0.25 1 d D . P P 1
C2S C 0.352(3) 0.713(4) 0.480(2) 0.19(3) Uiso 0.5 1 d D . P P 1
O1SA O 0.728(3) 1.020(4) 0.498(3) 0.15(3) Uiso 0.25 1 d . . P Q 2
C1S C 0.747(3) 1.002(4) 0.477(3) 0.19(3) Uiso 0.5 1 d D . P R 1
O12S O 0.789(3) 0.436(4) 0.517(3) 0.17(3) Uiso 0.25 1 d D . P S 3
C12S C 0.816(3) 0.488(4) 0.505(3) 0.09(2) Uiso 0.25 1 d D . P S 3
O6S O 0.429(3) 0.138(4) 0.139(3) 0.16(3) Uiso 0.25 1 d D . P . .
C6S C 0.438(6) 0.130(8) 0.100(4) 0.23(7) Uiso 0.25 1 d D . P . .
C26 C 0.546(3) 0.230(4) 0.132(2) 0.10(2) Uiso 0.25 1 d D . P . .
O7S O 0.581(3) 0.215(4) 0.176(2) 0.16(3) Uiso 0.25 1 d D . P . .
C4S C 0.340(3) 0.548(4) 0.442(2) 0.09(2) Uiso 0.25 1 d D . P T 2
O4S O 0.307(4) 0.559(5) 0.397(2) 0.18(4) Uiso 0.25 1 d D . P T 2
O2SB O 0.347(5) 0.756(5) 0.513(4) 0.25(5) Uiso 0.25 1 d D . P . .
O1SB O 0.783(5) 0.967(6) 0.465(5) 0.29(6) Uiso 0.25 1 d D . P R 1
C9M C 0.7515(9) 0.4871(11) 0.3899(8) 0.156(10) Uani 1 1 d D U . . .
H9MA H 0.730369 0.502951 0.360311 0.234 Uiso 1 1 calc R U . . .
H9MB H 0.733634 0.452659 0.398911 0.234 Uiso 1 1 calc R U . . .
H9MC H 0.782394 0.467903 0.389942 0.234 Uiso 1 1 calc R U . . .
W3 W 0.67827(2) 0.65874(2) 0.23456(2) 0.02587(10) Uani 0.1667 1 d . . P C 2
W1 W 0.43935(2) 0.45095(2) 0.12546(2) 0.02899(11) Uani 0.1667 1 d . . P A 2
W2 W 0.57961(2) 0.83299(2) 0.38083(2) 0.03141(11) Uani 0.1667 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.088(10) . ?
Re1 C2 2.091(11) . ?
Re1 C3 2.147(11) . ?
Re1 C4 2.109(12) 2_655 ?
Re1 C5 2.108(11) . ?
Re1 C6 2.139(11) . ?
Re1 C7 2.076(13) . ?
Re1 C8 2.081(15) . ?
Re2 C9 2.082(10) . ?
Re2 C10 2.098(12) . ?
Re2 C11 2.107(11) . ?
Re2 C12 2.112(11) . ?
Re2 C13 2.118(11) . ?
Re2 C14 2.107(11) . ?
Re2 C15 2.084(16) . ?
Re2 C16 2.062(15) . ?
Re3 C17 2.108(9) . ?
Re3 C18 2.106(10) . ?
Re3 C19 2.075(10) . ?
Re3 C20 2.102(10) . ?
Re3 C21 2.100(11) . ?
Re3 C22 2.134(12) . ?
Re3 C23 2.129(11) . ?
Re3 C24 2.096(10) . ?
Fe1 N1 2.111(9) . ?
Fe1 N1 2.111(9) 2_655 ?
Fe1 N9 2.113(9) 2_655 ?
Fe1 N9 2.113(9) . ?
Fe1 N17 2.103(7) . ?
Fe1 N17 2.102(7) 2_655 ?
Fe2 O1M 2.117(9) . ?
Fe2 O2M 2.152(9) . ?
Fe2 O3M 2.113(8) . ?
Fe2 N11 2.126(9) . ?
Fe2 N12 2.114(10) 2_655 ?
Fe2 N18 2.137(9) . ?
Fe3 O4M 2.135(8) . ?
Fe3 O5M 2.131(9) . ?
Fe3 O6M 2.118(8) . ?
Fe3 N5 2.133(9) 2_655 ?
Fe3 N13 2.115(9) . ?
Fe3 N21 2.126(11) 2_655 ?
Fe4 O7M 2.143(9) . ?
Fe4 O8M 2.142(8) . ?
Fe4 N4 2.140(9) . ?
Fe4 N10 2.142(10) . ?
Fe4 N19 2.129(10) . ?
Fe4 O9M 2.115(9) . ?
Fe5 O10M 2.114(8) . ?
Fe5 O11M 2.147(8) . ?
Fe5 O12M 2.133(9) . ?
Fe5 N2 2.127(9) . ?
Fe5 N3 2.142(9) 2_655 ?
Fe5 N20 2.151(9) . ?
O1M H1M 0.8200 . ?
O1M C1M 1.394(10) . ?
O2M H2M 0.8200 . ?
O2M C2M 1.41(2) . ?
O3M H3M 0.852(10) . ?
O3M C3M 1.406(17) . ?
O4M H4M 0.853(10) . ?
O4M C4M 1.391(9) . ?
O5M H5M 0.853(10) . ?
O5M H5MA 0.850(11) . ?
O5M C5M 1.398(18) . ?
O5M C5N 1.390(19) . ?
O6M H6M 0.8200 . ?
O6M C6M 1.382(19) . ?
O7M H7M 0.851(10) . ?
O7M H7MA 0.854(10) . ?
O7M C7M 1.399(17) . ?
O7M C7N 1.423(16) . ?
O8M H8M 0.855(10) . ?
O8M C8M 1.411(16) . ?
O10M H10M 0.8200 . ?
O10M C10M 1.415(14) . ?
O11M H11M 0.854(10) . ?
O11M C11M 1.378(17) . ?
O12M H12M 0.854(10) . ?
O12M H12A 0.852(10) . ?
O12M C12M 1.399(10) . ?
O12M C12N 1.42(2) . ?
N1 C1 1.144(12) . ?
N2 C2 1.156(13) . ?
N3 C3 1.104(13) . ?
N4 C4 1.134(14) . ?
N5 C5 1.155(13) . ?
N6 C6 1.122(14) . ?
N7 C7 1.159(17) . ?
N8 C8 1.12(2) . ?
N9 C9 1.152(12) . ?
N10 C10 1.142(14) . ?
N11 C11 1.149(13) . ?
N12 C12 1.142(14) . ?
N13 C13 1.140(13) . ?
N14 C14 1.144(14) . ?
N15 C15 1.15(2) . ?
N16 C16 1.16(2) . ?
N17 C17 1.133(11) . ?
N18 C18 1.135(12) . ?
N19 C19 1.160(13) . ?
N20 C20 1.154(12) . ?
N21 C21 1.144(14) . ?
N22 C22 1.092(16) . ?
N23 C23 1.137(14) . ?
N24 C24 1.127(14) . ?
C1 W1 2.088(10) . ?
C2 W1 2.091(11) . ?
C3 W1 2.147(11) . ?
C5 W1 2.108(11) . ?
C6 W1 2.139(11) . ?
C7 W1 2.076(13) . ?
C8 W1 2.081(15) . ?
C9 W2 2.082(10) . ?
C10 W2 2.098(12) . ?
C11 W2 2.107(11) . ?
C12 W2 2.112(11) . ?
C13 W2 2.118(11) . ?
C14 W2 2.107(11) . ?
C15 W2 2.084(16) . ?
C16 W2 2.062(15) . ?
C17 W3 2.108(9) . ?
C18 W3 2.106(10) . ?
C19 W3 2.075(10) . ?
C20 W3 2.102(10) . ?
C21 W3 2.100(11) . ?
C22 W3 2.134(12) . ?
C23 W3 2.129(11) . ?
C24 W3 2.096(10) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C2M H2MA 0.9600 . ?
C2M H2MB 0.9600 . ?
C2M H2MC 0.9600 . ?
C3M H3MA 0.9600 . ?
C3M H3MB 0.9600 . ?
C3M H3MC 0.9600 . ?
C4M H4MA 0.9600 . ?
C4M H4MB 0.9600 . ?
C4M H4MC 0.9600 . ?
C5M H5MB 0.9600 . ?
C5M H5MC 0.9600 . ?
C5M H5MD 0.9600 . ?
C6M H6MA 0.9600 . ?
C6M H6MB 0.9600 . ?
C6M H6MC 0.9600 . ?
C7M H7MB 0.9600 . ?
C7M H7MC 0.9600 . ?
C7M H7MD 0.9600 . ?
C8M H8MA 0.9600 . ?
C8M H8MB 0.9600 . ?
C8M H8MC 0.9600 . ?
O9M H9M 0.851(10) . ?
O9M C9M 1.421(15) . ?
C10M H10A 0.9600 . ?
C10M H10B 0.9600 . ?
C10M H10C 0.9600 . ?
C11M H11A 0.9600 . ?
C11M H11B 0.9600 . ?
C11M H11C 0.9600 . ?
C7N H7NA 0.9600 . ?
C7N H7NB 0.9600 . ?
C7N H7NC 0.9600 . ?
O11S C11S 1.40(2) . ?
O3S C3S 1.50(8) . ?
C5N H5NA 0.9600 . ?
C5N H5NB 0.9600 . ?
C5N H5NC 0.9600 . ?
C12M H12B 0.9600 . ?
C12M H12C 0.9600 . ?
C12M H12D 0.9600 . ?
C12N H12E 0.9600 . ?
C12N H12F 0.9600 . ?
C12N H12G 0.9600 . ?
O8S C8S 1.405(18) . ?
O10S C10S 1.38(2) . ?
O5S C5S 1.40(2) . ?
O5S C5S 1.40(2) 2_655 ?
O9S C9S 1.37(2) . ?
O2SA C2S 1.402(15) . ?
O2SA O2SB 1.39(13) . ?
C2S O2SB 1.40(2) . ?
C1S O1SB 1.41(2) . ?
O12S C12S 1.40(2) . ?
O6S C6S 1.40(2) . ?
C26 O7S 1.40(2) . ?
C4S O4S 1.40(2) . ?
C9M H9MA 0.9600 . ?
C9M H9MB 0.9600 . ?
C9M H9MC 0.9600 . ?

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 C2 71.7(4) . . ?
C1 Re1 C3 74.1(4) . . ?
C1 Re1 C4 73.0(4) . 2_655 ?
C1 Re1 C5 74.1(4) . . ?
C1 Re1 C6 129.7(4) . . ?
C2 Re1 C3 87.9(4) . . ?
C2 Re1 C4 144.3(4) . 2_655 ?
C2 Re1 C5 94.1(4) . . ?
C2 Re1 C6 74.9(4) . . ?
C4 Re1 C3 77.2(4) 2_655 . ?
C4 Re1 C6 134.8(4) 2_655 . ?
C5 Re1 C3 145.7(4) . . ?
C5 Re1 C4 81.5(4) . 2_655 ?
C5 Re1 C6 71.9(4) . . ?
C6 Re1 C3 140.8(4) . . ?
C7 Re1 C1 134.2(5) . . ?
C7 Re1 C2 79.7(5) . . ?
C7 Re1 C3 69.8(4) . . ?
C7 Re1 C4 123.2(5) . 2_655 ?
C7 Re1 C5 144.3(4) . . ?
C7 Re1 C6 72.5(4) . . ?
C7 Re1 C8 75.8(7) . . ?
C8 Re1 C1 141.5(5) . . ?
C8 Re1 C2 146.3(5) . . ?
C8 Re1 C3 104.6(6) . . ?
C8 Re1 C4 69.4(5) . 2_655 ?
C8 Re1 C5 92.4(6) . . ?
C8 Re1 C6 75.8(5) . . ?
C9 Re2 C10 72.8(4) . . ?
C9 Re2 C11 74.4(4) . . ?
C9 Re2 C12 72.6(4) . . ?
C9 Re2 C13 73.4(4) . . ?
C9 Re2 C14 130.5(4) . . ?
C9 Re2 C15 133.9(6) . . ?
C10 Re2 C11 89.2(4) . . ?
C10 Re2 C12 144.9(4) . . ?
C10 Re2 C13 93.9(4) . . ?
C10 Re2 C14 74.3(4) . . ?
C11 Re2 C12 75.7(4) . . ?
C11 Re2 C13 145.1(4) . . ?
C12 Re2 C13 82.1(4) . . ?
C14 Re2 C11 140.5(4) . . ?
C14 Re2 C12 135.6(4) . . ?
C14 Re2 C13 73.0(4) . . ?
C15 Re2 C10 79.5(8) . . ?
C15 Re2 C11 69.1(6) . . ?
C15 Re2 C12 122.0(7) . . ?
C15 Re2 C13 145.6(6) . . ?
C15 Re2 C14 72.7(6) . . ?
C16 Re2 C9 139.6(6) . . ?
C16 Re2 C10 146.4(6) . . ?
C16 Re2 C11 106.2(7) . . ?
C16 Re2 C12 68.7(6) . . ?
C16 Re2 C13 90.0(8) . . ?
C16 Re2 C14 75.1(6) . . ?
C16 Re2 C15 78.6(9) . . ?
C17 Re3 C22 135.0(4) . . ?
C17 Re3 C23 127.1(4) . . ?
C18 Re3 C17 71.6(4) . . ?
C18 Re3 C22 79.3(5) . . ?
C18 Re3 C23 74.3(4) . . ?
C19 Re3 C17 74.2(4) . . ?
C19 Re3 C18 98.0(4) . . ?
C19 Re3 C20 79.0(4) . . ?
C19 Re3 C21 145.8(4) . . ?
C19 Re3 C22 144.9(4) . . ?
C19 Re3 C23 71.9(4) . . ?
C19 Re3 C24 89.8(5) . . ?
C20 Re3 C17 72.2(4) . . ?
C20 Re3 C18 143.1(4) . . ?
C20 Re3 C22 123.5(5) . . ?
C20 Re3 C23 136.2(4) . . ?
C21 Re3 C17 74.8(4) . . ?
C21 Re3 C18 85.8(4) . . ?
C21 Re3 C20 78.0(4) . . ?
C21 Re3 C22 69.3(4) . . ?
C21 Re3 C23 140.6(4) . . ?
C23 Re3 C22 73.7(5) . . ?
C24 Re3 C17 140.9(4) . . ?
C24 Re3 C18 147.1(4) . . ?
C24 Re3 C20 69.8(4) . . ?
C24 Re3 C21 105.4(5) . . ?
C24 Re3 C22 76.2(5) . . ?
C24 Re3 C23 78.0(4) . . ?
N1 Fe1 N1 87.5(5) . 2_655 ?
N1 Fe1 N9 88.2(3) 2_655 . ?
N1 Fe1 N9 173.4(3) 2_655 2_655 ?
N1 Fe1 N9 173.4(3) . . ?
N1 Fe1 N9 88.2(3) . 2_655 ?
N9 Fe1 N9 96.5(5) . 2_655 ?
N17 Fe1 N1 89.4(3) . . ?
N17 Fe1 N1 93.8(3) . 2_655 ?
N17 Fe1 N1 89.4(3) 2_655 2_655 ?
N17 Fe1 N1 93.8(3) 2_655 . ?
N17 Fe1 N9 85.9(3) . . ?
N17 Fe1 N9 91.1(3) . 2_655 ?
N17 Fe1 N9 91.1(3) 2_655 . ?
N17 Fe1 N9 85.9(3) 2_655 2_655 ?
N17 Fe1 N17 175.5(5) 2_655 . ?
O1M Fe2 O2M 88.6(5) . . ?
O1M Fe2 N11 89.4(4) . . ?
O1M Fe2 N18 176.2(4) . . ?
O3M Fe2 O1M 86.4(4) . . ?
O3M Fe2 O2M 88.1(4) . . ?
O3M Fe2 N11 87.9(4) . . ?
O3M Fe2 N12 175.5(4) . 2_655 ?
O3M Fe2 N18 90.3(4) . . ?
N11 Fe2 O2M 175.7(4) . . ?
N11 Fe2 N18 92.5(4) . . ?
N12 Fe2 O1M 90.4(4) 2_655 . ?
N12 Fe2 O2M 88.5(4) 2_655 . ?
N12 Fe2 N11 95.3(4) 2_655 . ?
N12 Fe2 N18 92.8(4) 2_655 . ?
N18 Fe2 O2M 89.3(4) . . ?
O5M Fe3 O4M 84.5(4) . . ?
O5M Fe3 N5 176.4(4) . 2_655 ?
O6M Fe3 O4M 84.9(4) . . ?
O6M Fe3 O5M 86.4(4) . . ?
O6M Fe3 N5 91.0(4) . 2_655 ?
O6M Fe3 N21 172.5(3) . 2_655 ?
N5 Fe3 O4M 92.9(4) 2_655 . ?
N13 Fe3 O4M 173.2(4) . . ?
N13 Fe3 O5M 89.7(4) . . ?
N13 Fe3 O6M 91.2(3) . . ?
N13 Fe3 N5 92.8(4) . 2_655 ?
N13 Fe3 N21 95.2(4) . 2_655 ?
N21 Fe3 O4M 88.3(4) 2_655 . ?
N21 Fe3 O5M 89.9(4) 2_655 . ?
N21 Fe3 N5 92.5(4) 2_655 2_655 ?
O8M Fe4 O7M 85.9(4) . . ?
O8M Fe4 N10 90.7(4) . . ?
N4 Fe4 O7M 89.3(4) . . ?
N4 Fe4 O8M 174.5(4) . . ?
N4 Fe4 N10 92.1(4) . . ?
N10 Fe4 O7M 92.4(4) . . ?
N19 Fe4 O7M 174.0(4) . . ?
N19 Fe4 O8M 89.5(3) . . ?
N19 Fe4 N4 95.1(4) . . ?
N19 Fe4 N10 91.6(4) . . ?
O9M Fe4 O7M 85.6(4) . . ?
O9M Fe4 O8M 88.8(4) . . ?
O9M Fe4 N4 88.2(4) . . ?
O9M Fe4 N10 177.9(4) . . ?
O9M Fe4 N19 90.4(4) . . ?
O10M Fe5 O11M 86.7(3) . . ?
O10M Fe5 O12M 88.6(4) . . ?
O10M Fe5 N2 177.7(4) . . ?
O10M Fe5 N3 89.7(4) . 2_655 ?
O10M Fe5 N20 88.8(4) . . ?
O11M Fe5 N20 89.2(4) . . ?
O12M Fe5 O11M 84.8(4) . . ?
O12M Fe5 N3 89.9(4) . 2_655 ?
O12M Fe5 N20 173.5(4) . . ?
N2 Fe5 O11M 91.1(3) . . ?
N2 Fe5 O12M 90.6(4) . . ?
N2 Fe5 N3 92.5(4) . 2_655 ?
N2 Fe5 N20 91.8(4) . . ?
N3 Fe5 O11M 173.7(4) 2_655 . ?
N3 Fe5 N20 96.0(4) 2_655 . ?
Fe2 O1M H1M 121.3 . . ?
C1M O1M Fe2 127.9(14) . . ?
C1M O1M H1M 109.5 . . ?
Fe2 O2M H2M 121.8 . . ?
C2M O2M Fe2 123.5(11) . . ?
C2M O2M H2M 109.5 . . ?
Fe2 O3M H3M 123.6(18) . . ?
C3M O3M Fe2 127.0(8) . . ?
C3M O3M H3M 109.3(18) . . ?
Fe3 O4M H4M 118(2) . . ?
C4M O4M Fe3 131.0(11) . . ?
C4M O4M H4M 107.9(19) . . ?
Fe3 O5M H5M 123(2) . . ?
Fe3 O5M H5MA 116(2) . . ?
C5M O5M Fe3 125.2(19) . . ?
C5M O5M H5M 108(2) . . ?
C5N O5M Fe3 133(2) . . ?
C5N O5M H5MA 110(2) . . ?
Fe3 O6M H6M 120.9 . . ?
C6M O6M Fe3 129.6(10) . . ?
C6M O6M H6M 109.5 . . ?
Fe4 O7M H7M 126(2) . . ?
Fe4 O7M H7MA 125(2) . . ?
C7M O7M Fe4 124(2) . . ?
C7M O7M H7M 109(2) . . ?
C7N O7M Fe4 124.6(14) . . ?
C7N O7M H7MA 108(2) . . ?
Fe4 O8M H8M 124.0(19) . . ?
C8M O8M Fe4 126.3(8) . . ?
C8M O8M H8M 108.7(19) . . ?
Fe5 O10M H10M 120.9 . . ?
C10M O10M Fe5 129.0(8) . . ?
C10M O10M H10M 109.5 . . ?
Fe5 O11M H11M 121.9(18) . . ?
C11M O11M Fe5 127.9(8) . . ?
C11M O11M H11M 109(2) . . ?
Fe5 O12M H12M 115(2) . . ?
Fe5 O12M H12A 131(3) . . ?
C12M O12M Fe5 134.0(16) . . ?
C12M O12M H12M 108(2) . . ?
C12N O12M Fe5 118(3) . . ?
C12N O12M H12A 108(3) . . ?
C1 N1 Fe1 177.7(8) . . ?
C2 N2 Fe5 171.8(9) . . ?
C3 N3 Fe5 171.9(10) . 2_655 ?
C4 N4 Fe4 177.7(10) . . ?
C5 N5 Fe3 169.4(10) . 2_655 ?
C9 N9 Fe1 175.2(8) . . ?
C10 N10 Fe4 171.7(10) . . ?
C11 N11 Fe2 177.1(9) . . ?
C12 N12 Fe2 176.6(10) . 2_655 ?
C13 N13 Fe3 172.2(9) . . ?
C17 N17 Fe1 174.3(8) . . ?
C18 N18 Fe2 172.6(9) . . ?
C19 N19 Fe4 170.1(9) . . ?
C20 N20 Fe5 176.2(9) . . ?
C21 N21 Fe3 173.1(10) . 2_655 ?
N1 C1 Re1 177.9(8) . . ?
N1 C1 W1 177.9(8) . . ?
N2 C2 Re1 178.3(10) . . ?
N2 C2 W1 178.3(10) . . ?
N3 C3 Re1 176.4(9) . . ?
N3 C3 W1 176.4(9) . . ?
N4 C4 Re1 176.8(10) . 2_655 ?
N5 C5 Re1 177.7(10) . . ?
N5 C5 W1 177.7(10) . . ?
N6 C6 Re1 178.7(12) . . ?
N6 C6 W1 178.7(12) . . ?
N7 C7 Re1 179.4(13) . . ?
N7 C7 W1 179.4(13) . . ?
N8 C8 Re1 177(2) . . ?
N8 C8 W1 177(2) . . ?
N9 C9 Re2 176.6(9) . . ?
N9 C9 W2 176.6(9) . . ?
N10 C10 Re2 178.2(11) . . ?
N10 C10 W2 178.2(11) . . ?
N11 C11 Re2 175.8(10) . . ?
N11 C11 W2 175.8(10) . . ?
N12 C12 Re2 176.7(9) . . ?
N12 C12 W2 176.7(9) . . ?
N13 C13 Re2 177.5(9) . . ?
N13 C13 W2 177.5(9) . . ?
N14 C14 Re2 178.7(11) . . ?
N14 C14 W2 178.7(11) . . ?
N15 C15 Re2 175.1(19) . . ?
N15 C15 W2 175.1(19) . . ?
N16 C16 Re2 175(3) . . ?
N16 C16 W2 175(3) . . ?
N17 C17 Re3 178.2(9) . . ?
N17 C17 W3 178.2(9) . . ?
N18 C18 Re3 179.5(13) . . ?
N18 C18 W3 179.5(13) . . ?
N19 C19 Re3 176.8(9) . . ?
N19 C19 W3 176.8(9) . . ?
N20 C20 Re3 175.9(9) . . ?
N20 C20 W3 175.9(9) . . ?
N21 C21 Re3 176.2(9) . . ?
N21 C21 W3 176.2(9) . . ?
N22 C22 Re3 177.8(14) . . ?
N22 C22 W3 177.8(14) . . ?
N23 C23 Re3 178.3(12) . . ?
N23 C23 W3 178.3(12) . . ?
N24 C24 Re3 178.2(13) . . ?
N24 C24 W3 178.2(13) . . ?
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 . . ?
Fe4 O9M H9M 130.7(19) . . ?
C9M O9M Fe4 121.1(11) . . ?
C9M O9M H9M 108.2(18) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C5S O5S C5S 137(10) . 2_655 ?
O2SB O2SA C2S 60(3) . . ?
O2SB C2S O2SA 60(6) . . ?
O2SA O2SB C2S 60(3) . . ?
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 . . ?
C17 W3 C22 135.0(4) . . ?
C17 W3 C23 127.1(4) . . ?
C18 W3 C17 71.6(4) . . ?
C18 W3 C22 79.3(5) . . ?
C18 W3 C23 74.3(4) . . ?
C19 W3 C17 74.2(4) . . ?
C19 W3 C18 98.0(4) . . ?
C19 W3 C20 79.0(4) . . ?
C19 W3 C21 145.8(4) . . ?
C19 W3 C22 144.9(4) . . ?
C19 W3 C23 71.9(4) . . ?
C19 W3 C24 89.8(5) . . ?
C20 W3 C17 72.2(4) . . ?
C20 W3 C18 143.1(4) . . ?
C20 W3 C22 123.5(5) . . ?
C20 W3 C23 136.2(4) . . ?
C21 W3 C17 74.8(4) . . ?
C21 W3 C18 85.8(4) . . ?
C21 W3 C20 78.0(4) . . ?
C21 W3 C22 69.3(4) . . ?
C21 W3 C23 140.6(4) . . ?
C23 W3 C22 73.7(5) . . ?
C24 W3 C17 140.9(4) . . ?
C24 W3 C18 147.1(4) . . ?
C24 W3 C20 69.8(4) . . ?
C24 W3 C21 105.4(5) . . ?
C24 W3 C22 76.2(5) . . ?
C24 W3 C23 78.0(4) . . ?
C1 W1 C2 71.7(4) . . ?
C1 W1 C3 74.1(4) . . ?
C1 W1 C4 73.0(4) . 2_655 ?
C1 W1 C5 74.1(4) . . ?
C1 W1 C6 129.7(4) . . ?
C2 W1 C3 87.9(4) . . ?
C2 W1 C4 144.3(4) . 2_655 ?
C2 W1 C5 94.1(4) . . ?
C2 W1 C6 74.9(4) . . ?
C4 W1 C3 77.2(4) 2_655 . ?
C4 W1 C6 134.8(4) 2_655 . ?
C5 W1 C3 145.7(4) . . ?
C5 W1 C4 81.5(4) . 2_655 ?
C5 W1 C6 71.9(4) . . ?
C6 W1 C3 140.8(4) . . ?
C7 W1 C1 134.2(5) . . ?
C7 W1 C2 79.7(5) . . ?
C7 W1 C3 69.8(4) . . ?
C7 W1 C4 123.2(5) . 2_655 ?
C7 W1 C5 144.3(4) . . ?
C7 W1 C6 72.5(4) . . ?
C7 W1 C8 75.8(7) . . ?
C8 W1 C1 141.5(5) . . ?
C8 W1 C2 146.3(5) . . ?
C8 W1 C3 104.6(6) . . ?
C8 W1 C4 69.4(5) . 2_655 ?
C8 W1 C5 92.4(6) . . ?
C8 W1 C6 75.8(5) . . ?
C9 W2 C10 72.8(4) . . ?
C9 W2 C11 74.4(4) . . ?
C9 W2 C12 72.6(4) . . ?
C9 W2 C13 73.4(4) . . ?
C9 W2 C14 130.5(4) . . ?
C9 W2 C15 133.9(6) . . ?
C10 W2 C11 89.2(4) . . ?
C10 W2 C12 144.9(4) . . ?
C10 W2 C13 93.9(4) . . ?
C10 W2 C14 74.3(4) . . ?
C11 W2 C12 75.7(4) . . ?
C11 W2 C13 145.1(4) . . ?
C12 W2 C13 82.1(4) . . ?
C14 W2 C11 140.5(4) . . ?
C14 W2 C12 135.6(4) . . ?
C14 W2 C13 73.0(4) . . ?
C15 W2 C10 79.5(8) . . ?
C15 W2 C11 69.1(6) . . ?
C15 W2 C12 122.0(7) . . ?
C15 W2 C13 145.6(6) . . ?
C15 W2 C14 72.7(6) . . ?
C16 W2 C9 139.6(6) . . ?
C16 W2 C10 146.4(6) . . ?
C16 W2 C11 106.2(7) . . ?
C16 W2 C12 68.7(6) . . ?
C16 W2 C13 90.0(8) . . ?
C16 W2 C14 75.1(6) . . ?
C16 W2 C15 78.6(9) . . ?

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
O7M H7M O1SB 0.851(10) 1.92(14) 2.72(13) 158(12) 7_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1HT
_database_code_depnum_ccdc_archive 'CCDC 2032190'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_1HT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      40.27 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_1HT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered
,however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT315_1HT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C2S Check 
RESPONSE: In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_1HT                 
;
PROBLEM: Short Inter D...A Contact  O2S      ..O4S      .       2.72 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_1HT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.6739(9)
_cell_length_b                   19.4246(6)
_cell_length_c                   32.6370(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.6230(10)
_cell_angle_gamma                90
_cell_volume                     16654.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    240
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    5.130
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1237 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.6711. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0255
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            76883
_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         2.388
_diffrn_ambient_temperature      240
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12809
_reflns_number_total             14712
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         14712
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      2.495
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+235.4151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_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
2. Shared sites
{Re2, W2}
{Re3, W3}
{Re1, W1}
3. Restrained distances
 O5S-C5S
 1.4 with sigma of 0.02
 C5M-O5M
 1.43 with sigma of 0.01
 C1S-O1S
 1.4 with sigma of 0.02
 H1M-O1S
 -2 with sigma of 0.02
 C2S-O2S
 1.4 with sigma of 0.02
 O1S-C1S
 1.4 with sigma of 0.02
 O12S-C12S
 1.4 with sigma of 0.02
 C7S-O7S
 1.4 with sigma of 0.02
 O6S-C6S
 1.4 with sigma of 0.02
 C3S-O3S
 1.4 with sigma of 0.02
 O4S-C4S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 O9S-C9S
 1.4 with sigma of 0.02
 O11S-H4M
 -2 with sigma of 0.02
 O3M-H3M
 0.86 with sigma of 0.01
 O8S-C8S
 1.4 with sigma of 0.02
 O2M-H2M
 0.86 with sigma of 0.01
 O1M-H1M
 0.86 with sigma of 0.01
 O8M-H8M
 0.86 with sigma of 0.01
 O7M-H7M
 0.86 with sigma of 0.01
 O7M-H7MA
 0.86 with sigma of 0.01
 O9M-H9M
 0.86 with sigma of 0.01
 O10M-H10M
 0.86 with sigma of 0.01
 O11M-H11M
 0.86 with sigma of 0.01
 O6M-H6M
 0.86 with sigma of 0.01
 H4M-O4M
 0.87 with sigma of 0.01
 C12M-O12M
 1.42 with sigma of 0.01
 O12M-H12M
 0.86 with sigma of 0.01
 O5M-H5M
 0.86 with sigma of 0.01
 C3M-H3M
 1.896942 with sigma of 0.02
 Fe2-H3M
 2.700888 with sigma of 0.02
 C2M-H2M
 1.908896 with sigma of 0.02
 Fe2-H2M
 2.762056 with sigma of 0.02
 C1M-H1M
 1.889791 with sigma of 0.02
 Fe2-H1M
 2.680802 with sigma of 0.02
 C8M-H8M
 1.897081 with sigma of 0.02
 Fe4-H8M
 2.72243 with sigma of 0.02
 C7M-H7M
 1.939151 with sigma of 0.02
 Fe4-H7M
 2.762004 with sigma of 0.02
 C7N-H7MA
 1.911031 with sigma of 0.02
 Fe4-H7MA
 2.756088 with sigma of 0.02
 C9M-H9M
 1.926423 with sigma of 0.02
 Fe4-H9M
 2.74414 with sigma of 0.02
 C10M-H10M
 1.914186 with sigma of 0.02
 Fe5-H10M
 2.684205 with sigma of 0.02
 Fe5-H11M
 2.719785 with sigma of 0.02
 C6M-H6M
 1.86737 with sigma of 0.02
 Fe3-H6M
 2.684167 with sigma of 0.02
 H4M-C4M
 1.87 with sigma of 0.04
 H4M-Fe3
 2.6 with sigma of 0.04
 C11M-H11M
 1.886123 with sigma of 0.02
 H11C-Fe3
 2.6 with sigma of 0.04
 Fe5-H12M
 2.666048 with sigma of 0.02
 C12M-H12M
 1.877004 with sigma of 0.02
 Fe3-H5M
 2.718031 with sigma of 0.02
 C5M-H5M
 1.873279 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5M \\sim C5M: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3A
O12M \\sim C12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O4M \\sim C4M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(N16) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(W2) = Uanis(Re2)
Uanis(Re2) = Uanis(W2)
Uanis(Re3) = Uanis(W3)
Uanis(Re1) = Uanis(W1)
5. Others
 Fixed Sof: Re1(0.83333) Re2(0.83333) Re3(0.83333) W1(0.16667) W2(0.16667)
 W3(0.16667) H7M(0.5) H7MA(0.5) C7M(0.5) H7MB(0.5) H7MC(0.5) H7MD(0.5) C7N(0.5)
 H7NA(0.5) H7NB(0.5) H7NC(0.5) O1S(0.5) C1S(0.5) O3S(0.25) C3S(0.25) O4S(0.25)
 C4S(0.25) O5S(0.25) C5S(0.25) O6S(0.25) C6S(0.25) O7S(0.25) C7S(0.25)
 O9S(0.25) C9S(0.25) O10S(0.5) C10S(0.5) O11S(0.25) C11S(0.25) O12S(0.25)
 C12S(0.25)
6.a Me refined with riding coordinates:
 C11M(H11A,H11B,H11C)
6.b Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), C4M(H4MA,H4MB,
 H4MC), C5M(H5MA,H5MB,H5MC), C6M(H6MA,H6MB,H6MC), C7M(H7MB,H7MC,H7MD), C8M(H8MA,
 H8MB,H8MC), C9M(H9MA,H9MB,H9MC), C10M(H10A,H10B,H10C), C12M(H12A,H12B,H12C),
 C7N(H7NA,H7NB,H7NC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43999(2) 0.45274(2) 0.12641(2) 0.02153(7) Uani 0.8333 1 d . . P . .
Re2 Re 0.57790(2) 0.83473(2) 0.38091(2) 0.02502(7) Uani 0.8333 1 d . . P . .
Re3 Re 0.67762(2) 0.66150(2) 0.23433(2) 0.01920(6) Uani 0.8333 1 d . . P . .
W1 W 0.43999(2) 0.45274(2) 0.12641(2) 0.02153(7) Uani 0.1667 1 d . . P . .
W2 W 0.57790(2) 0.83473(2) 0.38091(2) 0.02502(7) Uani 0.1667 1 d . . P . .
W3 W 0.67762(2) 0.66150(2) 0.23433(2) 0.01920(6) Uani 0.1667 1 d . . P . .
Fe1 Fe 0.500000 0.65005(5) 0.250000 0.0146(2) Uani 1 2 d S T P . .
Fe2 Fe 0.60657(3) 0.91736(4) 0.23522(3) 0.02602(19) Uani 1 1 d D . . . .
Fe3 Fe 0.47050(3) 0.65172(5) 0.43066(3) 0.0271(2) Uani 1 1 d D . . . .
Fe4 Fe 0.71427(3) 0.63212(5) 0.40726(3) 0.0281(2) Uani 1 1 d D . . . .
Fe5 Fe 0.62882(3) 0.39556(4) 0.24611(3) 0.02358(19) Uani 1 1 d D . . . .
O1M O 0.5805(2) 1.0180(3) 0.2380(2) 0.0616(16) Uani 1 1 d D . . . .
H1M H 0.6010(8) 1.0493(10) 0.2542(9) 0.092 Uiso 1 1 d D U . . .
O2M O 0.6234(2) 0.9525(3) 0.18055(19) 0.0521(14) Uani 1 1 d D . . . .
H2M H 0.633(3) 0.9932(17) 0.1771(14) 0.078 Uiso 1 1 d D U . . .
O3M O 0.67968(19) 0.9524(3) 0.27797(19) 0.0469(13) Uani 1 1 d D . . . .
H3M H 0.6913(16) 0.9925(19) 0.2757(19) 0.070 Uiso 1 1 d D U . . .
O4M O 0.4301(2) 0.5798(3) 0.45375(19) 0.0538(14) Uani 1 1 d D U . . .
O5M O 0.4283(3) 0.7266(3) 0.4493(2) 0.0700(18) Uani 1 1 d D U . . .
H5M H 0.411(2) 0.7164(19) 0.465(2) 0.105 Uiso 1 1 d D U . . .
O6M O 0.5235(2) 0.6553(3) 0.49850(15) 0.0458(13) Uani 1 1 d D . . . .
H6M H 0.5146(12) 0.645(4) 0.5200(5) 0.069 Uiso 1 1 d D U . . .
O7M O 0.7297(2) 0.6267(3) 0.47664(18) 0.0616(16) Uani 1 1 d D . . . .
H7M H 0.730(8) 0.5910(13) 0.4924(19) 0.092 Uiso 0.5 1 d D U P A 1
H7MA H 0.755(2) 0.608(6) 0.4977(12) 0.092 Uiso 0.5 1 d D U P B 2
O8M O 0.78116(18) 0.6946(3) 0.42686(16) 0.0436(13) Uani 1 1 d D . . . .
H8M H 0.8053(16) 0.693(3) 0.4533(10) 0.065 Uiso 1 1 d D U . . .
O9M O 0.7614(2) 0.5440(3) 0.4189(2) 0.0553(15) Uani 1 1 d D . . . .
H9M H 0.7926(13) 0.540(2) 0.438(2) 0.083 Uiso 1 1 d D U . . .
O10M O 0.70507(18) 0.3823(3) 0.29226(17) 0.0441(13) Uani 1 1 d D . . . .
H10M H 0.7124(8) 0.369(4) 0.3194(9) 0.066 Uiso 1 1 d D U . . .
O11M O 0.65334(19) 0.3654(3) 0.19459(16) 0.0399(12) Uani 1 1 d D . . . .
H11M H 0.674(3) 0.331(3) 0.1978(12) 0.060 Uiso 1 1 d D U . . .
O12M O 0.6154(2) 0.2888(3) 0.2497(2) 0.0582(16) Uani 1 1 d D U . . .
H4M H 0.3982(5) 0.587(2) 0.4373(14) 0.087 Uiso 1 1 d D U . . .
H12M H 0.5843(6) 0.2770(15) 0.245(2) 0.087 Uiso 1 1 d D U . . .
N1 N 0.47900(19) 0.5725(3) 0.20183(17) 0.0270(11) Uani 1 1 d . . . . .
N2 N 0.5522(2) 0.4077(3) 0.19804(19) 0.0332(13) Uani 1 1 d . . . . .
N3 N 0.3929(2) 0.4171(3) 0.19959(18) 0.0322(12) Uani 1 1 d . . . . .
N4 N 0.6509(2) 0.5645(3) 0.3936(2) 0.0421(15) Uani 1 1 d . . . . .
N5 N 0.4857(2) 0.5729(3) 0.08374(18) 0.0330(13) Uani 1 1 d . . . . .
N6 N 0.4950(3) 0.3812(4) 0.0671(2) 0.0564(19) Uani 1 1 d . . . . .
N7 N 0.4253(4) 0.2879(4) 0.1293(3) 0.083(3) Uani 1 1 d . . . . .
N8 N 0.3480(4) 0.4187(6) 0.0315(3) 0.124(5) Uani 1 1 d . . . . .
N9 N 0.52832(19) 0.7217(3) 0.30195(18) 0.0278(12) Uani 1 1 d . . . . .
N10 N 0.6669(2) 0.7208(3) 0.39717(19) 0.0418(15) Uani 1 1 d . . . . .
N11 N 0.5949(2) 0.8890(3) 0.29370(19) 0.0350(13) Uani 1 1 d . . . . .
N12 N 0.4674(2) 0.8886(3) 0.3107(2) 0.0364(13) Uani 1 1 d . . . . .
N13 N 0.5100(2) 0.7324(3) 0.41335(18) 0.0327(13) Uani 1 1 d . . . . .
N14 N 0.6381(2) 0.8170(4) 0.4887(2) 0.0487(17) Uani 1 1 d . . . . .
N15 N 0.6727(5) 0.9401(7) 0.4134(4) 0.133(4) Uani 1 1 d . U . . .
N16 N 0.5382(5) 0.9606(6) 0.4234(4) 0.129(4) Uani 1 1 d . U . . .
N17 N 0.57137(19) 0.6543(3) 0.24756(17) 0.0272(12) Uani 1 1 d . . . . .
N18 N 0.6364(2) 0.8180(3) 0.2303(2) 0.0339(13) Uani 1 1 d . . . . .
N19 N 0.7076(2) 0.6358(3) 0.33986(18) 0.0322(13) Uani 1 1 d . . . . .
N20 N 0.6468(2) 0.5008(3) 0.23695(19) 0.0299(12) Uani 1 1 d . . . . .
N21 N 0.5885(2) 0.6451(3) 0.13467(19) 0.0356(13) Uani 1 1 d . . . . .
N22 N 0.7143(3) 0.7277(5) 0.1610(3) 0.073(2) Uani 1 1 d . . . . .
N23 N 0.7772(2) 0.7563(3) 0.2894(2) 0.0415(15) Uani 1 1 d . . . . .
N24 N 0.7701(3) 0.5642(4) 0.2364(3) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.4665(2) 0.5302(3) 0.1757(2) 0.0245(13) Uani 1 1 d . . . . .
C2 C 0.5125(2) 0.4228(3) 0.1736(2) 0.0259(13) Uani 1 1 d . . . . .
C3 C 0.4085(2) 0.4285(3) 0.1734(2) 0.0279(14) Uani 1 1 d . . . . .
C4 C 0.6192(3) 0.5254(4) 0.3873(2) 0.0320(15) Uani 1 1 d . . . . .
C5 C 0.4681(2) 0.5315(3) 0.0977(2) 0.0265(13) Uani 1 1 d . . . . .
C6 C 0.4760(3) 0.4064(4) 0.0875(2) 0.0373(16) Uani 1 1 d . . . . .
C7 C 0.4297(3) 0.3452(4) 0.1279(3) 0.0448(19) Uani 1 1 d . . . . .
C8 C 0.3797(4) 0.4307(5) 0.0648(3) 0.065(3) Uani 1 1 d . . . . .
C9 C 0.5469(2) 0.7597(3) 0.3308(2) 0.0241(13) Uani 1 1 d . . . . .
C10 C 0.6356(2) 0.7611(4) 0.3907(2) 0.0318(15) Uani 1 1 d . . . . .
C11 C 0.5902(2) 0.8712(3) 0.3252(2) 0.0283(14) Uani 1 1 d . . . . .
C12 C 0.5063(3) 0.8705(3) 0.3364(2) 0.0290(14) Uani 1 1 d . . . . .
C13 C 0.5334(2) 0.7692(3) 0.4024(2) 0.0277(14) Uani 1 1 d . . . . .
C14 C 0.6169(3) 0.8233(4) 0.4514(2) 0.0351(16) Uani 1 1 d . . . . .
C15 C 0.6392(4) 0.9032(6) 0.4016(3) 0.083(3) Uani 1 1 d . U . . .
C16 C 0.5529(5) 0.9176(5) 0.4081(3) 0.091(4) Uani 1 1 d . . . . .
C17 C 0.6088(2) 0.6582(3) 0.24356(19) 0.0223(12) Uani 1 1 d . . . . .
C18 C 0.6504(2) 0.7629(3) 0.2314(2) 0.0259(13) Uani 1 1 d . . . . .
C19 C 0.6985(2) 0.6442(3) 0.3032(2) 0.0237(13) Uani 1 1 d . . . . .
C20 C 0.6574(2) 0.5565(3) 0.2350(2) 0.0233(13) Uani 1 1 d . . . . .
C21 C 0.6201(2) 0.6484(3) 0.1692(2) 0.0275(14) Uani 1 1 d . . . . .
C22 C 0.7014(3) 0.7042(4) 0.1862(2) 0.0418(18) Uani 1 1 d . . . . .
C23 C 0.7431(2) 0.7221(3) 0.2704(2) 0.0281(14) Uani 1 1 d . . . . .
C24 C 0.7377(3) 0.5984(3) 0.2356(3) 0.0381(17) Uani 1 1 d . . . . .
C1M C 0.5359(5) 1.0503(7) 0.2085(5) 0.123(5) Uani 1 1 d D . . . .
H1MA H 0.530987 1.040133 0.177966 0.184 Uiso 1 1 calc R U . . .
H1MB H 0.538940 1.099645 0.213323 0.184 Uiso 1 1 calc R U . . .
H1MC H 0.507054 1.033338 0.213903 0.184 Uiso 1 1 calc R U . . .
C2M C 0.6101(4) 0.9142(6) 0.1400(3) 0.079(3) Uani 1 1 d D . . . .
H2MA H 0.573946 0.919044 0.121985 0.118 Uiso 1 1 calc R U . . .
H2MB H 0.618153 0.865946 0.147067 0.118 Uiso 1 1 calc R U . . .
H2MC H 0.629197 0.931470 0.123466 0.118 Uiso 1 1 calc R U . . .
C3M C 0.7149(3) 0.9185(6) 0.3164(3) 0.070(3) Uani 1 1 d D . . . .
H3MA H 0.706378 0.869954 0.314978 0.105 Uiso 1 1 calc R U . . .
H3MB H 0.713497 0.938640 0.343010 0.105 Uiso 1 1 calc R U . . .
H3MC H 0.749002 0.923564 0.317323 0.105 Uiso 1 1 calc R U . . .
C4M C 0.4356(6) 0.5112(7) 0.4608(6) 0.124(5) Uani 1 1 d D U . . .
H4MA H 0.412222 0.487137 0.434615 0.186 Uiso 1 1 calc R U . . .
H4MB H 0.428159 0.499307 0.486470 0.186 Uiso 1 1 calc R U . . .
H4MC H 0.470246 0.498004 0.466542 0.186 Uiso 1 1 calc R U . . .
C5M C 0.4049(6) 0.7857(6) 0.4245(5) 0.134(4) Uani 1 1 d D U . . .
H5MA H 0.404313 0.782213 0.394642 0.200 Uiso 1 1 calc R U . . .
H5MB H 0.423974 0.826307 0.439198 0.200 Uiso 1 1 calc R U . . .
H5MC H 0.370352 0.789212 0.422571 0.200 Uiso 1 1 calc R U . . .
C6M C 0.5736(4) 0.6776(7) 0.5164(4) 0.095(4) Uani 1 1 d D U . . .
H6MA H 0.589234 0.667536 0.495653 0.143 Uiso 1 1 calc R U . . .
H6MB H 0.592138 0.653923 0.544471 0.143 Uiso 1 1 calc R U . . .
H6MC H 0.574611 0.726792 0.521700 0.143 Uiso 1 1 calc R U . . .
C7M C 0.7331(8) 0.6891(12) 0.5033(7) 0.087(8) Uani 0.5 1 d D . P C 1
H7MB H 0.738391 0.728850 0.487732 0.131 Uiso 0.5 1 calc R U P C 1
H7MC H 0.761383 0.684639 0.532167 0.131 Uiso 0.5 1 calc R U P C 1
H7MD H 0.701722 0.694768 0.507576 0.131 Uiso 0.5 1 calc R U P C 1
C8M C 0.7893(4) 0.7515(5) 0.4034(3) 0.063(3) Uani 1 1 d D . . . .
H8MA H 0.788987 0.735960 0.375040 0.095 Uiso 1 1 calc R U . . .
H8MB H 0.821916 0.772353 0.421039 0.095 Uiso 1 1 calc R U . . .
H8MC H 0.762418 0.785087 0.397986 0.095 Uiso 1 1 calc R U . . .
C9M C 0.7472(5) 0.4845(7) 0.3896(5) 0.117(5) Uani 1 1 d D . . . .
H9MA H 0.719217 0.496574 0.361761 0.176 Uiso 1 1 calc R U . . .
H9MB H 0.736683 0.447421 0.403994 0.176 Uiso 1 1 calc R U . . .
H9MC H 0.776073 0.469597 0.383569 0.176 Uiso 1 1 calc R U . . .
C10M C 0.7506(3) 0.4033(5) 0.2881(3) 0.054(2) Uani 1 1 d D . . . .
H10A H 0.742144 0.423985 0.258884 0.081 Uiso 1 1 calc R U . . .
H10B H 0.772338 0.363623 0.291289 0.081 Uiso 1 1 calc R U . . .
H10C H 0.768409 0.436747 0.311153 0.081 Uiso 1 1 calc R U . . .
C11M C 0.6359(4) 0.3931(6) 0.1524(3) 0.076(3) Uani 1 1 d D . . . .
H11A H 0.652780 0.370918 0.135455 0.114 Uiso 1 1 calc R U . . .
H11B H 0.599473 0.386049 0.137503 0.114 Uiso 1 1 calc R U . . .
H11C H 0.643231 0.442086 0.154506 0.114 Uiso 1 1 calc DR U . . .
C12M C 0.6460(6) 0.2385(7) 0.2795(6) 0.160(7) Uani 1 1 d D U . . .
H12A H 0.639727 0.194043 0.264665 0.240 Uiso 1 1 calc R U . . .
H12B H 0.637644 0.236120 0.305472 0.240 Uiso 1 1 calc R U . . .
H12C H 0.681583 0.250559 0.288836 0.240 Uiso 1 1 calc R U . . .
C7N C 0.6889(11) 0.6304(15) 0.4932(8) 0.105(9) Uani 0.5 1 d D . P C 2
H7NA H 0.657462 0.645107 0.469208 0.158 Uiso 0.5 1 calc R U P C 2
H7NB H 0.698262 0.663241 0.517638 0.158 Uiso 0.5 1 calc R U P C 2
H7NC H 0.684027 0.585408 0.503776 0.158 Uiso 0.5 1 calc R U P C 2
O1S O 0.6096(6) 1.0873(8) 0.3131(5) 0.083(4) Uiso 0.5 1 d D . P . .
C1S C 0.6598(8) 1.0851(17) 0.3417(9) 0.125(10) Uiso 0.5 1 d D . P . .
O2S O 0.6136(4) 1.0827(5) 0.1469(3) 0.113(3) Uiso 1 1 d D . . . .
C2S C 0.6585(7) 1.0992(11) 0.1404(7) 0.162(7) Uiso 1 1 d D . . . .
O3S O 0.5668(9) 1.1463(12) 0.3569(8) 0.058(6) Uiso 0.25 1 d D . P . .
C3S C 0.5728(17) 1.116(2) 0.3971(11) 0.081(12) Uiso 0.25 1 d D . P . .
O4S O 0.5337(8) 1.0608(11) 0.0675(7) 0.044(5) Uiso 0.25 1 d D . P . .
C4S C 0.5206(17) 1.096(2) 0.0274(11) 0.083(13) Uiso 0.25 1 d D . P . .
O5S O 0.8827(16) 0.4653(19) 0.4827(15) 0.137(15) Uiso 0.25 1 d D . P D 1
C5S C 0.8545(13) 0.5235(17) 0.4801(12) 0.056(9) Uiso 0.25 1 d D . P D 1
O6S O 0.8160(16) 0.487(2) 0.5006(14) 0.128(14) Uiso 0.25 1 d D . P E 2
C6S C 0.780(2) 0.447(3) 0.509(2) 0.115(19) Uiso 0.25 1 d D . P E 2
O7S O 0.7577(11) 0.4922(15) 0.5152(10) 0.077(8) Uiso 0.25 1 d D . P F 1
C7S C 0.7227(14) 0.527(2) 0.5264(13) 0.068(10) Uiso 0.25 1 d D . P F 1
O8S O 0.7391(3) 0.3222(4) 0.3733(3) 0.087(2) Uiso 1 1 d D . . . .
C8S C 0.7106(6) 0.2995(9) 0.3976(6) 0.137(6) Uiso 1 1 d D . . . .
O9S O 0.500000 0.2570(16) 0.250000 0.135(10) Uiso 0.5 2 d DS . P . .
C9S C 0.5189(13) 0.2355(18) 0.2195(10) 0.054(8) Uiso 0.25 1 d D . P G 1
O10S O 0.5868(7) 0.2095(10) 0.1756(7) 0.115(6) Uiso 0.5 1 d . . P . .
C10S C 0.5489(10) 0.2328(13) 0.1345(9) 0.092(7) Uiso 0.5 1 d . . P . .
O11S O 0.3301(8) 0.5987(12) 0.4381(7) 0.057(6) Uiso 0.25 1 d D . P . .
C11S C 0.2932(11) 0.5706(17) 0.4003(9) 0.053(8) Uiso 0.25 1 d D . P . .
O12S O 0.3529(14) 0.714(2) 0.4847(12) 0.120(13) Uiso 0.25 1 d D . P . .
C12S C 0.3947(15) 0.739(2) 0.5203(14) 0.082(13) Uiso 0.25 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.110(6) . ?
Re1 C2 2.114(6) . ?
Re1 C3 2.121(7) . ?
Re1 C4 2.114(7) 2_655 ?
Re1 C5 2.115(6) . ?
Re1 C6 2.129(7) . ?
Re1 C7 2.112(7) . ?
Re1 C8 2.104(8) . ?
Re2 C9 2.104(6) . ?
Re2 C10 2.113(7) . ?
Re2 C11 2.107(7) . ?
Re2 C12 2.101(7) . ?
Re2 C13 2.112(7) . ?
Re2 C14 2.130(7) . ?
Re2 C15 2.089(9) . ?
Re2 C16 2.099(9) . ?
Re3 C17 2.113(6) . ?
Re3 C18 2.105(6) . ?
Re3 C19 2.110(6) . ?
Re3 C20 2.122(6) . ?
Re3 C21 2.119(7) . ?
Re3 C22 2.118(7) . ?
Re3 C23 2.128(6) . ?
Re3 C24 2.102(6) . ?
Fe1 N1 2.085(5) 2_655 ?
Fe1 N1 2.085(5) . ?
Fe1 N9 2.090(6) 2_655 ?
Fe1 N9 2.090(6) . ?
Fe1 N17 2.081(5) . ?
Fe1 N17 2.081(5) 2_655 ?
Fe2 O1M 2.109(5) . ?
Fe2 O2M 2.139(5) . ?
Fe2 O3M 2.112(5) . ?
Fe2 N11 2.138(6) . ?
Fe2 N12 2.124(6) 2_655 ?
Fe2 N18 2.144(6) . ?
Fe3 O4M 2.135(5) . ?
Fe3 O5M 2.131(6) . ?
Fe3 O6M 2.126(5) . ?
Fe3 N5 2.148(6) 2_655 ?
Fe3 N13 2.139(6) . ?
Fe3 N21 2.129(6) 2_655 ?
Fe4 O7M 2.129(5) . ?
Fe4 O8M 2.140(5) . ?
Fe4 O9M 2.119(5) . ?
Fe4 N4 2.140(6) . ?
Fe4 N10 2.136(6) . ?
Fe4 N19 2.132(6) . ?
Fe5 O10M 2.116(5) . ?
Fe5 O11M 2.148(5) . ?
Fe5 O12M 2.120(5) . ?
Fe5 N2 2.140(6) . ?
Fe5 N3 2.141(5) 2_655 ?
Fe5 N20 2.158(5) . ?
O1M H1M 0.863(10) . ?
O1M C1M 1.402(12) . ?
O2M H2M 0.864(9) . ?
O2M C2M 1.431(11) . ?
O3M H3M 0.863(9) . ?
O3M C3M 1.418(10) . ?
O4M H4M 0.869(10) . ?
O4M C4M 1.351(14) . ?
O5M H5M 0.869(10) . ?
O5M C5M 1.410(8) . ?
O6M H6M 0.862(9) . ?
O6M C6M 1.387(11) . ?
O7M H7M 0.863(10) . ?
O7M H7MA 0.862(10) . ?
O7M C7M 1.471(18) . ?
O7M C7N 1.47(2) . ?
O8M H8M 0.865(9) . ?
O8M C8M 1.416(9) . ?
O9M H9M 0.862(9) . ?
O9M C9M 1.451(12) . ?
O10M H10M 0.864(9) . ?
O10M C10M 1.427(9) . ?
O11M H11M 0.863(9) . ?
O11M C11M 1.372(10) . ?
O12M H12M 0.877(10) . ?
O12M C12M 1.410(9) . ?
N1 C1 1.133(8) . ?
N2 C2 1.136(8) . ?
N3 C3 1.135(8) . ?
N4 C4 1.137(9) . ?
N5 C5 1.137(8) . ?
N6 C6 1.131(9) . ?
N7 C7 1.123(10) . ?
N8 C8 1.129(11) . ?
N9 C9 1.146(8) . ?
N10 C10 1.145(9) . ?
N11 C11 1.144(8) . ?
N12 C12 1.150(9) . ?
N13 C13 1.131(8) . ?
N14 C14 1.128(9) . ?
N15 C15 1.135(13) . ?
N16 C16 1.138(13) . ?
N17 C17 1.134(8) . ?
N18 C18 1.139(8) . ?
N19 C19 1.128(8) . ?
N20 C20 1.134(8) . ?
N21 C21 1.131(8) . ?
N22 C22 1.122(9) . ?
N23 C23 1.138(8) . ?
N24 C24 1.132(9) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M H1MC 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 H5MA 0.9700 . ?
C5M H5MB 0.9700 . ?
C5M H5MC 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 . ?
C7N H7NA 0.9700 . ?
C7N H7NB 0.9700 . ?
C7N H7NC 0.9700 . ?
O1S C1S 1.366(13) . ?
O2S C2S 1.422(15) . ?
O3S C3S 1.382(19) . ?
O4S C4S 1.389(19) . ?
O5S C5S 1.372(19) . ?
O6S C6S 1.42(2) . ?
O7S C7S 1.381(19) . ?
O8S C8S 1.415(14) . ?
O9S C9S 1.376(18) 2_655 ?
O9S C9S 1.376(18) . ?
O10S C10S 1.42(3) . ?
O11S C11S 1.376(18) . ?
O12S C12S 1.381(19) . ?

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 C2 72.0(2) . . ?
C1 Re1 C3 74.6(2) . . ?
C1 Re1 C4 72.5(2) . 2_655 ?
C1 Re1 C5 74.8(2) . . ?
C1 Re1 C6 130.0(3) . . ?
C1 Re1 C7 134.3(3) . . ?
C2 Re1 C3 89.5(2) . . ?
C2 Re1 C5 94.8(2) . . ?
C2 Re1 C6 75.4(3) . . ?
C3 Re1 C6 141.8(3) . . ?
C4 Re1 C2 144.1(2) 2_655 . ?
C4 Re1 C3 76.2(2) 2_655 . ?
C4 Re1 C5 80.8(3) 2_655 . ?
C4 Re1 C6 134.1(3) 2_655 . ?
C5 Re1 C3 146.0(2) . . ?
C5 Re1 C6 71.3(3) . . ?
C7 Re1 C2 79.4(3) . . ?
C7 Re1 C3 70.2(3) . . ?
C7 Re1 C4 123.9(3) . 2_655 ?
C7 Re1 C5 143.8(3) . . ?
C7 Re1 C6 72.6(3) . . ?
C8 Re1 C1 141.3(3) . . ?
C8 Re1 C2 146.3(3) . . ?
C8 Re1 C3 102.8(3) . . ?
C8 Re1 C4 69.6(3) . 2_655 ?
C8 Re1 C5 92.1(3) . . ?
C8 Re1 C6 75.7(3) . . ?
C8 Re1 C7 75.7(4) . . ?
C9 Re2 C10 73.1(2) . . ?
C9 Re2 C11 74.1(2) . . ?
C9 Re2 C13 73.6(2) . . ?
C9 Re2 C14 130.1(3) . . ?
C10 Re2 C14 74.1(3) . . ?
C11 Re2 C10 88.1(2) . . ?
C11 Re2 C13 145.2(2) . . ?
C11 Re2 C14 140.4(3) . . ?
C12 Re2 C9 72.5(2) . . ?
C12 Re2 C10 144.8(2) . . ?
C12 Re2 C11 75.3(2) . . ?
C12 Re2 C13 82.9(2) . . ?
C12 Re2 C14 136.6(3) . . ?
C13 Re2 C10 94.7(3) . . ?
C13 Re2 C14 72.8(3) . . ?
C15 Re2 C9 137.0(4) . . ?
C15 Re2 C10 82.8(4) . . ?
C15 Re2 C11 69.8(3) . . ?
C15 Re2 C12 118.4(4) . . ?
C15 Re2 C13 145.0(3) . . ?
C15 Re2 C14 73.0(3) . . ?
C15 Re2 C16 76.2(5) . . ?
C16 Re2 C9 138.7(4) . . ?
C16 Re2 C10 146.6(3) . . ?
C16 Re2 C11 108.1(4) . . ?
C16 Re2 C12 68.6(3) . . ?
C16 Re2 C13 88.1(4) . . ?
C16 Re2 C14 75.1(3) . . ?
C17 Re3 C20 72.2(2) . . ?
C17 Re3 C21 75.1(2) . . ?
C17 Re3 C22 135.6(3) . . ?
C17 Re3 C23 127.3(2) . . ?
C18 Re3 C17 71.7(2) . . ?
C18 Re3 C19 98.0(2) . . ?
C18 Re3 C20 143.3(2) . . ?
C18 Re3 C21 86.6(2) . . ?
C18 Re3 C22 79.8(3) . . ?
C18 Re3 C23 74.7(2) . . ?
C19 Re3 C17 74.1(2) . . ?
C19 Re3 C20 78.4(2) . . ?
C19 Re3 C21 145.5(2) . . ?
C19 Re3 C22 144.6(3) . . ?
C19 Re3 C23 71.8(2) . . ?
C20 Re3 C23 135.3(2) . . ?
C21 Re3 C20 77.8(2) . . ?
C21 Re3 C23 141.3(2) . . ?
C22 Re3 C20 123.7(3) . . ?
C22 Re3 C21 69.8(3) . . ?
C22 Re3 C23 73.6(3) . . ?
C24 Re3 C17 141.7(2) . . ?
C24 Re3 C18 146.3(2) . . ?
C24 Re3 C19 90.4(3) . . ?
C24 Re3 C20 70.4(2) . . ?
C24 Re3 C21 104.6(3) . . ?
C24 Re3 C22 74.8(3) . . ?
C24 Re3 C23 77.1(3) . . ?
N1 Fe1 N1 87.4(3) 2_655 . ?
N1 Fe1 N9 173.8(2) 2_655 2_655 ?
N1 Fe1 N9 88.2(2) . 2_655 ?
N1 Fe1 N9 88.2(2) 2_655 . ?
N1 Fe1 N9 173.8(2) . . ?
N9 Fe1 N9 96.5(3) 2_655 . ?
N17 Fe1 N1 89.5(2) . . ?
N17 Fe1 N1 93.8(2) . 2_655 ?
N17 Fe1 N1 93.8(2) 2_655 . ?
N17 Fe1 N1 89.5(2) 2_655 2_655 ?
N17 Fe1 N9 86.4(2) . . ?
N17 Fe1 N9 86.4(2) 2_655 2_655 ?
N17 Fe1 N9 90.6(2) 2_655 . ?
N17 Fe1 N9 90.6(2) . 2_655 ?
N17 Fe1 N17 175.5(3) . 2_655 ?
O1M Fe2 O2M 86.7(2) . . ?
O1M Fe2 O3M 87.0(2) . . ?
O1M Fe2 N11 90.8(2) . . ?
O1M Fe2 N12 90.2(2) . 2_655 ?
O1M Fe2 N18 176.0(2) . . ?
O2M Fe2 N18 89.7(2) . . ?
O3M Fe2 O2M 87.3(2) . . ?
O3M Fe2 N11 87.8(2) . . ?
O3M Fe2 N12 175.8(2) . 2_655 ?
O3M Fe2 N18 91.1(2) . . ?
N11 Fe2 O2M 174.6(2) . . ?
N11 Fe2 N18 92.6(2) . . ?
N12 Fe2 O2M 89.4(2) 2_655 . ?
N12 Fe2 N11 95.4(2) 2_655 . ?
N12 Fe2 N18 91.5(2) 2_655 . ?
O4M Fe3 N5 93.3(2) . 2_655 ?
O4M Fe3 N13 172.9(2) . . ?
O5M Fe3 O4M 84.0(3) . . ?
O5M Fe3 N5 176.0(2) . 2_655 ?
O5M Fe3 N13 89.8(2) . . ?
O6M Fe3 O4M 85.2(2) . . ?
O6M Fe3 O5M 86.0(3) . . ?
O6M Fe3 N5 90.9(2) . 2_655 ?
O6M Fe3 N13 91.0(2) . . ?
O6M Fe3 N21 173.9(2) . 2_655 ?
N13 Fe3 N5 92.7(2) . 2_655 ?
N21 Fe3 O4M 89.4(2) 2_655 . ?
N21 Fe3 O5M 90.8(3) 2_655 . ?
N21 Fe3 N5 92.1(2) 2_655 2_655 ?
N21 Fe3 N13 94.1(2) 2_655 . ?
O7M Fe4 O8M 86.0(2) . . ?
O7M Fe4 N4 89.3(2) . . ?
O7M Fe4 N10 93.0(2) . . ?
O7M Fe4 N19 173.7(2) . . ?
O8M Fe4 N4 174.5(2) . . ?
O9M Fe4 O7M 85.6(3) . . ?
O9M Fe4 O8M 88.5(2) . . ?
O9M Fe4 N4 88.3(2) . . ?
O9M Fe4 N10 178.6(2) . . ?
O9M Fe4 N19 90.0(2) . . ?
N10 Fe4 O8M 91.5(2) . . ?
N10 Fe4 N4 91.6(3) . . ?
N19 Fe4 O8M 89.3(2) . . ?
N19 Fe4 N4 95.1(2) . . ?
N19 Fe4 N10 91.4(2) . . ?
O10M Fe5 O11M 87.4(2) . . ?
O10M Fe5 O12M 90.0(2) . . ?
O10M Fe5 N2 178.4(2) . . ?
O10M Fe5 N3 89.7(2) . 2_655 ?
O10M Fe5 N20 88.7(2) . . ?
O11M Fe5 N20 88.8(2) . . ?
O12M Fe5 O11M 84.2(2) . . ?
O12M Fe5 N2 89.6(2) . . ?
O12M Fe5 N3 91.5(2) . 2_655 ?
O12M Fe5 N20 172.9(2) . . ?
N2 Fe5 O11M 91.0(2) . . ?
N2 Fe5 N3 91.8(2) . 2_655 ?
N2 Fe5 N20 91.5(2) . . ?
N3 Fe5 O11M 174.9(2) 2_655 . ?
N3 Fe5 N20 95.4(2) 2_655 . ?
Fe2 O1M H1M 120.9(16) . . ?
C1M O1M Fe2 128.7(7) . . ?
C1M O1M H1M 108.4(16) . . ?
Fe2 O2M H2M 126.9(17) . . ?
C2M O2M Fe2 122.7(5) . . ?
C2M O2M H2M 109.5(17) . . ?
Fe2 O3M H3M 123.3(16) . . ?
C3M O3M Fe2 127.0(5) . . ?
C3M O3M H3M 109.5(16) . . ?
Fe3 O4M H4M 105(2) . . ?
C4M O4M Fe3 131.6(7) . . ?
C4M O4M H4M 107(3) . . ?
Fe3 O5M H5M 123(2) . . ?
C5M O5M Fe3 125.8(8) . . ?
C5M O5M H5M 105.5(18) . . ?
Fe3 O6M H6M 121.4(15) . . ?
C6M O6M Fe3 129.6(5) . . ?
C6M O6M H6M 108.9(16) . . ?
Fe4 O7M H7M 128(2) . . ?
Fe4 O7M H7MA 128(2) . . ?
C7M O7M Fe4 121.7(10) . . ?
C7M O7M H7M 109(2) . . ?
C7N O7M Fe4 122.1(11) . . ?
C7N O7M H7MA 106(2) . . ?
Fe4 O8M H8M 123.0(16) . . ?
C8M O8M Fe4 127.1(5) . . ?
C8M O8M H8M 109.0(16) . . ?
Fe4 O9M H9M 127.9(18) . . ?
C9M O9M Fe4 122.3(6) . . ?
C9M O9M H9M 109.0(17) . . ?
Fe5 O10M H10M 121.6(16) . . ?
C10M O10M Fe5 128.4(5) . . ?
C10M O10M H10M 109.1(16) . . ?
Fe5 O11M H11M 122.3(15) . . ?
C11M O11M Fe5 125.2(5) . . ?
C11M O11M H11M 112.4(16) . . ?
Fe5 O12M H12M 116.2(18) . . ?
C12M O12M Fe5 129.8(8) . . ?
C12M O12M H12M 104.0(18) . . ?
C1 N1 Fe1 178.4(5) . . ?
C2 N2 Fe5 171.3(5) . . ?
C3 N3 Fe5 174.2(5) . 2_655 ?
C4 N4 Fe4 175.8(6) . . ?
C5 N5 Fe3 169.7(5) . 2_655 ?
C9 N9 Fe1 175.6(5) . . ?
C10 N10 Fe4 169.3(6) . . ?
C11 N11 Fe2 176.6(6) . . ?
C12 N12 Fe2 176.7(6) . 2_655 ?
C13 N13 Fe3 172.0(6) . . ?
C17 N17 Fe1 175.7(5) . . ?
C18 N18 Fe2 172.2(5) . . ?
C19 N19 Fe4 170.1(5) . . ?
C20 N20 Fe5 175.6(5) . . ?
C21 N21 Fe3 173.2(6) . 2_655 ?
N1 C1 Re1 177.5(5) . . ?
N2 C2 Re1 177.7(6) . . ?
N3 C3 Re1 177.6(6) . . ?
N4 C4 Re1 178.4(6) . 2_655 ?
N5 C5 Re1 176.5(6) . . ?
N6 C6 Re1 179.2(7) . . ?
N7 C7 Re1 178.5(11) . . ?
N8 C8 Re1 178.8(11) . . ?
N9 C9 Re2 176.1(5) . . ?
N10 C10 Re2 178.2(6) . . ?
N11 C11 Re2 176.6(6) . . ?
N12 C12 Re2 177.4(6) . . ?
N13 C13 Re2 177.9(6) . . ?
N14 C14 Re2 179.0(7) . . ?
N15 C15 Re2 179.1(10) . . ?
N16 C16 Re2 177.2(15) . . ?
N17 C17 Re3 177.5(6) . . ?
N18 C18 Re3 178.9(7) . . ?
N19 C19 Re3 177.0(5) . . ?
N20 C20 Re3 177.5(5) . . ?
N21 C21 Re3 176.1(6) . . ?
N22 C22 Re3 179.0(8) . . ?
N23 C23 Re3 177.9(6) . . ?
N24 C24 Re3 179.6(8) . . ?
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 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 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 . . ?
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 . . ?
C9S O9S C9S 145(4) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4HT
_database_code_depnum_ccdc_archive 'CCDC 2032198'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_4HT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      48.39 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_4HT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
some of CN ligands were modeled by 2 parts, however there is still few
ligands where modeling with parts did not provide better result.
;
_vrf_PLAT315_4HT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C3S Check 
RESPONSE: In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_4HT                 
;
PROBLEM: Short Inter D...A Contact  O3S      ..N22      .       2.72 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_4HT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re2 W4, 12(C H3 O H)'
_chemical_formula_sum            'C84 H144 Fe9 N48 O36 Re2 W4'
_chemical_formula_weight         4012.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.842(6)
_cell_length_b                   19.362(4)
_cell_length_c                   32.652(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.953(7)
_cell_angle_gamma                90
_cell_volume                     16664(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    240
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    5.021
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1205 before and 0.0944 after correction. The Ratio of minimum to maximum transmission is 0.6987. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48604
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      240
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11514
_reflns_number_total             14703
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         14703
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.062
_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)+(0.0256P)²+247.0237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_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
{Re2, W2}
{Re1, W1}
{Re3, W3}
3. Restrained distances
 C7N-O7M
 1.4 with sigma of 0.02
 C1S-O1SA
 1.4 with sigma of 0.02
 C1S-O1SB
 1.4 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 O14S-C14S
 1.4 with sigma of 0.02
 O8S-C8S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 C4S-O4S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 O6S-C6S
 1.4 with sigma of 0.02
 C15S-O15S
 1.4 with sigma of 0.02
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O4M-H4M
 0.85 with sigma of 0.01
 O4M-H4MA
 0.85 with sigma of 0.01
 O6M-H6M
 0.85 with sigma of 0.01
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O8M-H8M
 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
 O9M-H9M
 0.85 with sigma of 0.01
 C12M-O12M
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 C10S-O10S
 1.4 with sigma of 0.02
 C9S-O9S
 1.4 with sigma of 0.02
 H12M-O12M
 0.84 with sigma of 0.02
 C5N-O5M
 1.4 with sigma of 0.02
 C5M-O5M
 1.4 with sigma of 0.02
 O5M-H5M
 0.85 with sigma of 0.01
 H5MA-O5M
 0.84 with sigma of 0.02
 C16B-Re2
 2.13 with sigma of 0.02
 C16A-Re2
 2.13 with sigma of 0.02
 C15B-Re2
 2.13 with sigma of 0.02
 C15A-Re2
 2.13 with sigma of 0.02
 C3M-H3M
 1.909717 with sigma of 0.02
 Fe2-H3M
 2.697902 with sigma of 0.02
 C2M-H2M
 1.91235 with sigma of 0.02
 Fe2-H2M
 2.769584 with sigma of 0.02
 C1M-H1M
 1.908881 with sigma of 0.02
 Fe2-H1M
 2.714839 with sigma of 0.02
 C4M-H4M
 1.878724 with sigma of 0.02
 Fe3-H4M
 2.716316 with sigma of 0.02
 C4N-H4MA
 1.883921 with sigma of 0.02
 Fe3-H4MA
 2.665895 with sigma of 0.02
 C6M-H6M
 1.860582 with sigma of 0.02
 Fe3-H6M
 2.664889 with sigma of 0.02
 C10M-H10M
 1.897423 with sigma of 0.02
 Fe5-H10M
 2.693911 with sigma of 0.02
 C11M-H11M
 1.89089 with sigma of 0.02
 Fe5-H11M
 2.725205 with sigma of 0.02
 C8M-H8M
 1.891059 with sigma of 0.02
 Fe4-H8M
 2.71461 with sigma of 0.02
 C7N-H7MA
 1.888292 with sigma of 0.02
 Fe4-H7MA
 2.769097 with sigma of 0.02
 C7M-H7M
 1.918249 with sigma of 0.02
 Fe4-H7M
 2.768292 with sigma of 0.02
 C9M-H9M
 1.905491 with sigma of 0.02
 Fe4-H9M
 2.749587 with sigma of 0.02
 O4S-H1M
 1.87 with sigma of 0.04
 O5S-H1M
 1.87 with sigma of 0.04
 H12M-C12M
 1.87 with sigma of 0.04
 H12M-Fe5
 2.67 with sigma of 0.04
 C5M-H5M
 1.848982 with sigma of 0.02
 Fe3-H5M
 2.565109 with sigma of 0.02
 H5MA-Fe3
 2.67 with sigma of 0.04
 H5MA-C5N
 1.87 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O6M \\sim C6M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O7M \\sim C7M \\sim C7N: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
O12M \\sim C12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O5M \\sim C5M \\sim C5N: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C4N \\sim O4M: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
Uanis(C15A) \\sim Ueq, Uanis(C16B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C15B) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(N16B) \\sim Ueq, Uanis(N16A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.02
Uanis(N15B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(Re2) = Uanis(W2)
Uanis(W2) = Uanis(Re2)
Uanis(Re3) = Uanis(W3)
Uanis(Re1) = Uanis(W1)
5. Others
 Fixed Sof: Re1(0.33333) Re2(0.33333) Re3(0.33333) W1(0.66667) W2(0.66667)
 W3(0.66667) H4M(0.5) H4MA(0.5) H5M(0.5) H7M(0.5) H7MA(0.5) N15A(0.5) N16A(0.5)
 N15B(0.5) N16B(0.5) C15A(0.5) C16A(0.5) C15B(0.5) C16B(0.5) C4M(0.5) H4MB(0.5)
 H4MC(0.5) H4MD(0.5) C5M(0.5) H5MB(0.5) H5MC(0.5) H5MD(0.5) C7M(0.5) H7MB(0.5)
 H7MC(0.5) H7MD(0.5) C4N(0.5) H4NA(0.5) H4NB(0.5) H4NC(0.5) C5N(0.5) H5NA(0.5)
 H5NB(0.5) H5NC(0.5) C7N(0.5) H7NA(0.5) H7NB(0.5) H7NC(0.5) O2S(0.5) C2S(0.5)
 O4S(0.25) C4S(0.25) O5S(0.5) C5S(0.5) O6S(0.25) C6S(0.25) O7S(0.75) C7S(0.75)
 O8S(0.25) C8S(0.25) O9S(0.25) C9S(0.25) H5MA(0.5) O10S(0.25) C10S(0.25)
 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) O1SA(0.25) O1SB(0.25) C1S(0.5)
6.a Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), C4M(H4MB,H4MC,
 H4MD), 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), C4N(H4NA,H4NB,H4NC), C5N(H5NA,H5NB,H5NC), C7N(H7NA,H7NB,
 H7NC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55930(2) 0.45199(2) 0.37319(2) 0.02366(9) Uani 0.3333 1 d . . P A 2
Re2 Re 0.57881(2) 0.83278(2) 0.38004(2) 0.02804(10) Uani 0.3333 1 d D . P B 2
Re3 Re 0.32393(2) 0.66052(2) 0.26547(2) 0.02120(9) Uani 0.3333 1 d . . P C 2
W1 W 0.55930(2) 0.45199(2) 0.37319(2) 0.02366(9) Uani 0.6667 1 d . . P A 1
W2 W 0.57881(2) 0.83278(2) 0.38004(2) 0.02804(10) Uani 0.6667 1 d . . P B 1
W3 W 0.32393(2) 0.66052(2) 0.26547(2) 0.02120(9) Uani 0.6667 1 d . . P C 1
Fe1 Fe 0.500000 0.64859(8) 0.250000 0.0153(3) Uani 1 2 d S T P . .
Fe2 Fe 0.39361(5) 0.91829(6) 0.26603(5) 0.0293(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47108(5) 0.65238(7) 0.43194(4) 0.0302(3) Uani 1 1 d D . . . .
Fe4 Fe 0.71572(5) 0.62863(7) 0.40879(4) 0.0310(3) Uani 1 1 d D . . . .
Fe5 Fe 0.37034(5) 0.39268(6) 0.25350(4) 0.0255(3) Uani 1 1 d D . . . .
O1M O 0.4187(3) 1.0209(4) 0.2634(3) 0.065(2) Uani 1 1 d D . . . .
H1M H 0.4026(15) 1.0498(15) 0.2428(12) 0.098 Uiso 1 1 d D U . . .
O2M O 0.3780(3) 0.9514(4) 0.3217(3) 0.060(2) Uani 1 1 d D . . . .
H2M H 0.371(5) 0.9919(17) 0.3279(19) 0.090 Uiso 1 1 d D U . . .
O3M O 0.3207(3) 0.9541(4) 0.2235(3) 0.0499(19) Uani 1 1 d D . . . .
H3M H 0.3064(18) 0.989(4) 0.229(2) 0.075 Uiso 1 1 d D U . . .
O4M O 0.4311(3) 0.5807(4) 0.4556(3) 0.056(2) Uani 1 1 d D U . . .
H4M H 0.401(3) 0.587(5) 0.453(7) 0.084 Uiso 0.5 1 d D U P D 1
H4MA H 0.413(5) 0.5959(18) 0.469(5) 0.084 Uiso 0.5 1 d D U P E 2
O5M O 0.4300(4) 0.7293(4) 0.4509(3) 0.071(3) Uani 1 1 d D U . . .
H5M H 0.446(5) 0.767(4) 0.457(10) 0.107 Uiso 0.5 1 d D U P F 1
O6M O 0.5244(3) 0.6559(4) 0.4993(2) 0.053(2) Uani 1 1 d D U . . .
H6M H 0.5198(17) 0.633(5) 0.5197(10) 0.079 Uiso 1 1 d D U . . .
O7M O 0.7312(3) 0.6240(5) 0.4789(2) 0.063(2) Uani 1 1 d D U . . .
H7M H 0.728(7) 0.590(2) 0.4939(18) 0.095 Uiso 0.5 1 d D U P G 1
H7MA H 0.7593(16) 0.618(15) 0.5013(10) 0.095 Uiso 0.5 1 d D U P H 2
O8M O 0.7812(3) 0.6936(4) 0.4274(2) 0.0451(18) Uani 1 1 d D . . . .
H8M H 0.803(2) 0.697(3) 0.4545(8) 0.068 Uiso 1 1 d D U . . .
O9M O 0.7636(3) 0.5411(4) 0.4211(3) 0.063(2) Uani 1 1 d D . . . .
H9M H 0.794(2) 0.535(3) 0.441(3) 0.094 Uiso 1 1 d D U . . .
O10M O 0.2937(3) 0.3798(4) 0.2074(2) 0.0472(18) Uani 1 1 d D . . . .
H10M H 0.2862(9) 0.374(5) 0.1793(6) 0.071 Uiso 1 1 d D U . . .
O11M O 0.3463(3) 0.3627(4) 0.3055(2) 0.0438(18) Uani 1 1 d D . . . .
H11M H 0.327(4) 0.328(4) 0.3027(16) 0.066 Uiso 1 1 d D U . . .
O12M O 0.3831(3) 0.2856(4) 0.2497(3) 0.063(2) Uani 1 1 d D U . . .
N1 N 0.5220(3) 0.5734(4) 0.2973(2) 0.0246(15) Uani 1 1 d . . . . .
N2 N 0.4470(3) 0.4051(4) 0.3009(2) 0.0317(17) Uani 1 1 d . . . . .
N3 N 0.6081(3) 0.4140(4) 0.3013(3) 0.0362(19) Uani 1 1 d . . . . .
N4 N 0.6528(3) 0.5603(5) 0.3954(3) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.5141(3) 0.5732(4) 0.4161(3) 0.0375(19) Uani 1 1 d . . . . .
N6 N 0.5026(4) 0.3811(5) 0.4319(3) 0.059(3) Uani 1 1 d . . . . .
N7 N 0.5741(6) 0.2850(6) 0.3707(5) 0.095(4) Uani 1 1 d . U . . .
N8 N 0.6478(6) 0.4192(8) 0.4708(5) 0.117(5) Uani 1 1 d . U . . .
N9 N 0.5279(3) 0.7200(4) 0.2997(2) 0.0260(16) Uani 1 1 d . . . . .
N10 N 0.6664(3) 0.7154(5) 0.3975(3) 0.046(2) Uani 1 1 d . . . . .
N11 N 0.4051(3) 0.8901(5) 0.2077(3) 0.039(2) Uani 1 1 d . . . . .
N12 N 0.4675(3) 0.8886(5) 0.3110(3) 0.0383(19) Uani 1 1 d . . . . .
N13 N 0.5097(3) 0.7315(4) 0.4135(2) 0.0377(19) Uani 1 1 d . . . . .
N14 N 0.6384(4) 0.8160(5) 0.4893(3) 0.054(2) Uani 1 1 d . . . . .
N17 N 0.5685(3) 0.6509(4) 0.2466(2) 0.0264(16) Uani 1 1 d . . . . .
N18 N 0.3649(3) 0.8180(4) 0.2698(3) 0.039(2) Uani 1 1 d . . . . .
N19 N 0.7077(3) 0.6319(4) 0.3409(3) 0.0344(18) Uani 1 1 d . . . . .
N20 N 0.3536(3) 0.4972(4) 0.2631(3) 0.0347(18) Uani 1 1 d . . . . .
N21 N 0.4124(3) 0.6456(5) 0.3666(3) 0.041(2) Uani 1 1 d . . . . .
N22 N 0.2860(5) 0.7297(7) 0.3382(4) 0.084(4) Uani 1 1 d . . . . .
N23 N 0.2244(3) 0.7568(5) 0.2095(3) 0.046(2) Uani 1 1 d . . . . .
N24 N 0.2291(4) 0.5646(5) 0.2623(4) 0.066(3) Uani 1 1 d . . . . .
N15A N 0.6921(9) 0.9092(15) 0.4162(9) 0.082(8) Uani 0.5 1 d . . P B 1
N16A N 0.5609(12) 0.9805(14) 0.4165(10) 0.091(8) Uani 0.5 1 d . U P B 1
N15B N 0.6670(11) 0.9490(15) 0.4136(9) 0.081(7) Uani 0.5 1 d . U P B 2
N16B N 0.5322(10) 0.9522(15) 0.4252(8) 0.077(7) Uani 0.5 1 d . U P B 2
C1 C 0.5334(3) 0.5312(4) 0.3228(3) 0.0241(18) Uani 1 1 d . . . . .
C2 C 0.4870(4) 0.4217(5) 0.3259(3) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.5907(3) 0.4265(4) 0.3262(3) 0.0268(19) Uani 1 1 d . . . . .
C4 C 0.6202(4) 0.5217(5) 0.3880(3) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.5315(3) 0.5322(6) 0.4023(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.5222(4) 0.4057(6) 0.4111(3) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.5704(5) 0.3444(6) 0.3722(4) 0.053(3) Uani 1 1 d . U . . .
C8 C 0.6176(6) 0.4297(8) 0.4361(5) 0.080(4) Uani 1 1 d . U . . .
C9 C 0.5466(3) 0.7572(4) 0.3283(3) 0.0239(18) Uani 1 1 d . . . . .
C10 C 0.6352(4) 0.7564(5) 0.3902(3) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.4093(3) 0.8709(5) 0.1767(3) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.5062(4) 0.8691(5) 0.3360(3) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.5337(4) 0.7670(5) 0.4018(3) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.6178(4) 0.8224(6) 0.4517(3) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.6058(3) 0.6553(4) 0.2430(3) 0.0239(18) Uani 1 1 d . . . . .
C18 C 0.3518(3) 0.7622(4) 0.2687(3) 0.0277(19) Uani 1 1 d . . . . .
C19 C 0.6974(3) 0.6418(5) 0.3038(3) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.3444(3) 0.5542(5) 0.2656(3) 0.0286(19) Uani 1 1 d . . . . .
C21 C 0.3808(3) 0.6481(5) 0.3314(3) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.2997(4) 0.7054(6) 0.3127(3) 0.042(3) Uani 1 1 d . . . . .
C23 C 0.2589(3) 0.7227(5) 0.2289(3) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.2630(4) 0.5974(6) 0.2633(4) 0.042(2) Uani 1 1 d . . . . .
C15A C 0.6545(8) 0.8842(11) 0.4036(7) 0.035(5) Uani 0.5 1 d . U P B 1
C16A C 0.5671(9) 0.9297(13) 0.4019(9) 0.044(6) Uani 0.5 1 d . U P B 1
C15B C 0.6331(9) 0.9131(12) 0.4014(8) 0.052(6) Uani 0.5 1 d D U P B 2
C16B C 0.5500(9) 0.9137(11) 0.4095(7) 0.037(5) Uani 0.5 1 d D U P B 2
C1M C 0.4650(6) 1.0507(9) 0.2935(6) 0.118(7) Uani 1 1 d D . . . .
H1MA H 0.493009 1.030619 0.288418 0.176 Uiso 1 1 calc R U . . .
H1MB H 0.469421 1.041729 0.324088 0.176 Uiso 1 1 calc R U . . .
H1MC H 0.464134 1.100168 0.288513 0.176 Uiso 1 1 calc R U . . .
C2M C 0.3910(6) 0.9093(10) 0.3617(5) 0.097(6) Uani 1 1 d D . . . .
H2MA H 0.389488 0.860806 0.353703 0.145 Uiso 1 1 calc R U . . .
H2MB H 0.367228 0.918302 0.375184 0.145 Uiso 1 1 calc R U . . .
H2MC H 0.425108 0.920551 0.382954 0.145 Uiso 1 1 calc R U . . .
C3M C 0.2850(5) 0.9193(7) 0.1845(4) 0.073(4) Uani 1 1 d D . . . .
H3MA H 0.295114 0.924958 0.159798 0.110 Uiso 1 1 calc R U . . .
H3MB H 0.251465 0.938841 0.176456 0.110 Uiso 1 1 calc R U . . .
H3MC H 0.284293 0.870481 0.191038 0.110 Uiso 1 1 calc R U . . .
C4M C 0.4444(13) 0.5113(13) 0.4697(11) 0.069(8) Uani 0.5 1 d D . P I 1
H4MB H 0.458688 0.489421 0.450730 0.103 Uiso 0.5 1 calc R U P I 1
H4MC H 0.414271 0.486278 0.467426 0.103 Uiso 0.5 1 calc R U P I 1
H4MD H 0.469136 0.510798 0.500537 0.103 Uiso 0.5 1 calc R U P I 1
C5M C 0.3836(9) 0.7398(19) 0.4538(14) 0.129(9) Uani 0.5 1 d D U P J 1
H5MB H 0.363266 0.698149 0.444430 0.193 Uiso 0.5 1 calc R U P J 1
H5MC H 0.365859 0.777752 0.434366 0.193 Uiso 0.5 1 calc R U P J 1
H5MD H 0.389404 0.750647 0.484448 0.193 Uiso 0.5 1 calc R U P J 1
C6M C 0.5756(6) 0.6755(10) 0.5166(5) 0.104(6) Uani 1 1 d D U . . .
H6MA H 0.586699 0.679177 0.492306 0.156 Uiso 1 1 calc R U . . .
H6MB H 0.595906 0.641031 0.537874 0.156 Uiso 1 1 calc R U . . .
H6MC H 0.579622 0.719775 0.531495 0.156 Uiso 1 1 calc R U . . .
C7M C 0.7334(12) 0.6871(17) 0.5052(9) 0.091(7) Uani 0.5 1 d D U P K 1
H7MB H 0.764855 0.711490 0.511104 0.136 Uiso 0.5 1 calc R U P K 1
H7MC H 0.731906 0.674371 0.533368 0.136 Uiso 0.5 1 calc R U P K 1
H7MD H 0.704903 0.716757 0.488379 0.136 Uiso 0.5 1 calc R U P K 1
C8M C 0.7876(5) 0.7515(7) 0.4032(4) 0.062(4) Uani 1 1 d D . . . .
H8MA H 0.794188 0.735509 0.377926 0.094 Uiso 1 1 calc R U . . .
H8MB H 0.816029 0.779157 0.422808 0.094 Uiso 1 1 calc R U . . .
H8MC H 0.757016 0.779341 0.392479 0.094 Uiso 1 1 calc R U . . .
C9M C 0.7504(9) 0.4836(10) 0.3900(7) 0.146(9) Uani 1 1 d D . . . .
H9MA H 0.715322 0.488193 0.368746 0.219 Uiso 1 1 calc R U . . .
H9MB H 0.754559 0.440666 0.406394 0.219 Uiso 1 1 calc R U . . .
H9MC H 0.772310 0.483592 0.374028 0.219 Uiso 1 1 calc R U . . .
C10M C 0.2493(4) 0.4030(7) 0.2117(4) 0.059(3) Uani 1 1 d D . . . .
H10A H 0.223303 0.413447 0.182321 0.089 Uiso 1 1 calc R U . . .
H10B H 0.257031 0.444220 0.230181 0.089 Uiso 1 1 calc R U . . .
H10C H 0.237156 0.367141 0.225686 0.089 Uiso 1 1 calc R U . . .
C11M C 0.3622(5) 0.3899(8) 0.3492(4) 0.075(4) Uani 1 1 d D . . . .
H11A H 0.333383 0.393117 0.357246 0.112 Uiso 1 1 calc R U . . .
H11B H 0.376574 0.435529 0.350257 0.112 Uiso 1 1 calc R U . . .
H11C H 0.387679 0.359795 0.370246 0.112 Uiso 1 1 calc R U . . .
C12M C 0.3541(8) 0.2354(9) 0.2230(8) 0.152(8) Uani 1 1 d D U . . .
H12A H 0.357425 0.236029 0.194642 0.228 Uiso 1 1 calc R U . . .
H12B H 0.318918 0.243122 0.217839 0.228 Uiso 1 1 calc R U . . .
H12C H 0.365059 0.190953 0.237391 0.228 Uiso 1 1 calc R U . . .
C4N C 0.4170(15) 0.5112(19) 0.4426(13) 0.100(11) Uani 0.5 1 d D U P I 2
H4NA H 0.400313 0.508370 0.410241 0.150 Uiso 0.5 1 calc R U P I 2
H4NB H 0.394065 0.495384 0.455630 0.150 Uiso 0.5 1 calc R U P I 2
H4NC H 0.447128 0.482341 0.453240 0.150 Uiso 0.5 1 calc R U P I 2
C5N C 0.4072(13) 0.7866(13) 0.4246(10) 0.093(7) Uani 0.5 1 d D U P J 2
H5NA H 0.420230 0.792259 0.401669 0.140 Uiso 0.5 1 calc R U P J 2
H5NB H 0.414882 0.827567 0.443299 0.140 Uiso 0.5 1 calc R U P J 2
H5NC H 0.370794 0.779890 0.410532 0.140 Uiso 0.5 1 calc R U P J 2
C7N C 0.6914(8) 0.6283(18) 0.4945(8) 0.077(6) Uani 0.5 1 d D U P K 2
H7NA H 0.689200 0.675163 0.504037 0.115 Uiso 0.5 1 calc R U P K 2
H7NB H 0.698676 0.597016 0.519579 0.115 Uiso 0.5 1 calc R U P K 2
H7NC H 0.659379 0.615530 0.470464 0.115 Uiso 0.5 1 calc R U P K 2
O2S O 0.4105(14) 0.2106(19) 0.3207(12) 0.167(13) Uiso 0.5 1 d . . P L 1
C2S C 0.4541(16) 0.232(2) 0.3634(14) 0.115(13) Uiso 0.5 1 d . . P L 1
O3S O 0.2606(5) 0.3182(6) 0.1261(4) 0.102(4) Uiso 1 1 d D . . . .
C3S C 0.2905(9) 0.2955(14) 0.1030(8) 0.156(9) Uiso 1 1 d D . . . .
O4S O 0.3734(17) 1.087(2) 0.1869(10) 0.069(11) Uiso 0.25 1 d D . P M 2
C4S C 0.387(2) 1.078(3) 0.1513(15) 0.065(14) Uiso 0.25 1 d D . P M 2
O5S O 0.3998(9) 1.0894(12) 0.1900(7) 0.085(7) Uiso 0.5 1 d D . P N 1
C5S C 0.3522(13) 1.076(3) 0.1567(15) 0.142(17) Uiso 0.5 1 d D . P N 1
O6S O 0.4343(15) 1.141(2) 0.1418(12) 0.072(10) Uiso 0.25 1 d D . P O 1
C6S C 0.428(3) 1.117(3) 0.0994(15) 0.090(19) Uiso 0.25 1 d D . P O 1
O7S O 0.3890(5) 1.0813(7) 0.3567(4) 0.080(4) Uiso 0.75 1 d . . P P 2
C7S C 0.3457(12) 1.1003(17) 0.3599(10) 0.138(11) Uiso 0.75 1 d . . P P 2
O8S O 0.4672(12) 1.0597(17) 0.4344(11) 0.056(8) Uiso 0.25 1 d D . P Q 1
C8S C 0.478(3) 1.103(4) 0.471(2) 0.11(2) Uiso 0.25 1 d D . P Q 1
O9S O 0.521(3) 1.155(4) 0.503(3) 0.18(3) Uiso 0.25 1 d D . P R 2
C9S C 0.483(3) 1.113(5) 0.506(3) 0.13(3) Uiso 0.25 1 d D . P R 2
H5MA H 0.442(5) 0.742(5) 0.4782(9) 0.189 Uiso 0.5 1 d D U P S 2
H12M H 0.407(5) 0.266(2) 0.272(4) 0.189 Uiso 1 1 d D U . . .
O10S O 0.3555(19) 0.750(2) 0.5114(16) 0.111(16) Uiso 0.25 1 d D . P T 2
C10S C 0.353(2) 0.701(3) 0.4797(17) 0.066(14) Uiso 0.25 1 d D . P T 2
O11S O 0.7489(15) 1.005(2) 0.4759(14) 0.078(11) Uiso 0.25 1 d D . P U 1
C11S C 0.728(3) 1.067(3) 0.483(2) 0.084(18) Uiso 0.25 1 d D . P U 1
O12S O 0.739(2) 1.028(3) 0.505(2) 0.14(2) Uiso 0.25 1 d D . P V 2
C12S C 0.694(3) 1.055(4) 0.475(2) 0.10(2) Uiso 0.25 1 d D . P V 2
O13S O 0.8304(11) 1.0920(15) 0.4372(9) 0.131(10) Uiso 0.5 1 d D . P W 1
C13S C 0.7918(12) 1.0693(18) 0.3976(10) 0.094(10) Uiso 0.5 1 d D . P W 1
O14S O 0.8202(19) 0.491(3) 0.5017(18) 0.118(17) Uiso 0.25 1 d D . P X 1
C14S C 0.855(2) 0.513(3) 0.4846(18) 0.066(14) Uiso 0.25 1 d D . P X 1
O15S O 0.884(3) 0.475(3) 0.485(2) 0.15(2) Uiso 0.25 1 d D . P Y 2
C15S C 0.867(4) 0.525(5) 0.451(3) 0.15(3) Uiso 0.25 1 d D . P Y 2
O1SA O 0.500000 0.263(2) 0.250000 0.131(14) Uiso 0.5 2 d DS . P Z 1
O1SB O 0.463(3) 0.233(4) 0.2293(14) 0.16(2) Uiso 0.25 1 d D . P Z 2
C1S C 0.4775(18) 0.239(2) 0.2766(14) 0.140(16) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.150(9) . ?
Re1 C2 2.113(10) . ?
Re1 C3 2.133(9) . ?
Re1 C4 2.110(10) . ?
Re1 C5 2.138(10) . ?
Re1 C6 2.134(10) . ?
Re1 C7 2.111(11) . ?
Re1 C8 2.103(13) . ?
Re2 C9 2.141(8) . ?
Re2 C10 2.121(11) . ?
Re2 C11 2.147(10) 2_655 ?
Re2 C12 2.123(10) . ?
Re2 C13 2.137(10) . ?
Re2 C14 2.155(10) . ?
Re2 C15B 2.115(17) . ?
Re2 C16B 2.174(15) . ?
Re3 C17 2.156(8) 2_655 ?
Re3 C18 2.113(9) . ?
Re3 C19 2.120(9) 2_655 ?
Re3 C20 2.140(9) . ?
Re3 C21 2.124(9) . ?
Re3 C22 2.121(10) . ?
Re3 C23 2.139(9) . ?
Re3 C24 2.118(10) . ?
W1 C1 2.150(9) . ?
W1 C2 2.113(10) . ?
W1 C3 2.133(9) . ?
W1 C4 2.110(10) . ?
W1 C5 2.138(10) . ?
W1 C6 2.134(10) . ?
W1 C7 2.111(11) . ?
W1 C8 2.103(13) . ?
W2 C9 2.141(8) . ?
W2 C10 2.121(11) . ?
W2 C11 2.147(10) 2_655 ?
W2 C12 2.123(10) . ?
W2 C13 2.137(10) . ?
W2 C14 2.155(10) . ?
W2 C15A 2.233(19) . ?
W2 C16A 2.08(3) . ?
W3 C17 2.156(8) 2_655 ?
W3 C18 2.113(9) . ?
W3 C19 2.120(9) 2_655 ?
W3 C20 2.140(9) . ?
W3 C21 2.124(9) . ?
W3 C22 2.121(10) . ?
W3 C23 2.139(9) . ?
W3 C24 2.118(10) . ?
Fe1 N1 2.028(7) 2_655 ?
Fe1 N1 2.028(7) . ?
Fe1 N9 2.034(8) 2_655 ?
Fe1 N9 2.034(8) . ?
Fe1 N17 2.023(7) 2_655 ?
Fe1 N17 2.023(7) . ?
Fe2 O1M 2.127(7) . ?
Fe2 O2M 2.141(8) . ?
Fe2 O3M 2.111(7) . ?
Fe2 N11 2.135(8) . ?
Fe2 N12 2.118(8) . ?
Fe2 N18 2.134(9) . ?
Fe3 O4M 2.138(7) . ?
Fe3 O5M 2.146(8) . ?
Fe3 O6M 2.111(7) . ?
Fe3 N5 2.162(8) . ?
Fe3 N13 2.122(9) . ?
Fe3 N21 2.121(9) . ?
Fe4 O7M 2.148(7) . ?
Fe4 O8M 2.142(7) . ?
Fe4 O9M 2.119(8) . ?
Fe4 N4 2.143(9) . ?
Fe4 N10 2.134(9) . ?
Fe4 N19 2.135(8) . ?
Fe5 O10M 2.124(7) . ?
Fe5 O11M 2.158(6) . ?
Fe5 O12M 2.117(8) . ?
Fe5 N2 2.136(8) . ?
Fe5 N3 2.160(8) 2_655 ?
Fe5 N20 2.133(8) . ?
O1M H1M 0.854(9) . ?
O1M C1M 1.420(16) . ?
O2M H2M 0.855(10) . ?
O2M C2M 1.454(17) . ?
O3M H3M 0.853(10) . ?
O3M C3M 1.441(13) . ?
O4M H4M 0.855(10) . ?
O4M H4MA 0.852(10) . ?
O4M C4M 1.42(3) . ?
O4M C4N 1.42(3) . ?
O5M H5M 0.851(10) . ?
O5M C5M 1.392(17) . ?
O5M C5N 1.393(17) . ?
O5M H5MA 0.85(2) . ?
O6M H6M 0.856(10) . ?
O6M C6M 1.402(15) . ?
O7M H7M 0.852(10) . ?
O7M H7MA 0.850(10) . ?
O7M C7M 1.48(3) . ?
O7M C7N 1.437(15) . ?
O8M H8M 0.856(10) . ?
O8M C8M 1.427(13) . ?
O9M H9M 0.852(10) . ?
O9M C9M 1.450(19) . ?
O10M H10M 0.859(10) . ?
O10M C10M 1.419(13) . ?
O11M H11M 0.855(9) . ?
O11M C11M 1.413(13) . ?
O12M C12M 1.346(14) . ?
O12M H12M 0.858(19) . ?
N1 C1 1.116(10) . ?
N2 C2 1.155(12) . ?
N3 C3 1.139(11) . ?
N4 C4 1.147(12) . ?
N5 C5 1.129(12) . ?
N6 C6 1.150(13) . ?
N7 C7 1.156(15) . ?
N8 C8 1.133(17) . ?
N9 C9 1.128(10) . ?
N10 C10 1.152(13) . ?
N11 C11 1.128(12) . ?
N12 C12 1.147(12) . ?
N13 C13 1.145(12) . ?
N14 C14 1.132(13) . ?
N17 C17 1.133(11) . ?
N18 C18 1.140(11) . ?
N19 C19 1.140(11) . ?
N20 C20 1.147(12) . ?
N21 C21 1.143(12) . ?
N22 C22 1.156(14) . ?
N23 C23 1.148(12) . ?
N24 C24 1.155(13) . ?
N15A C15A 1.10(3) . ?
N16A C16A 1.14(3) . ?
N15B C15B 1.13(3) . ?
N16B C16B 1.14(3) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M H1MC 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 H4MB 0.9700 . ?
C4M H4MC 0.9700 . ?
C4M H4MD 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 . ?
C4N H4NA 0.9700 . ?
C4N H4NB 0.9700 . ?
C4N H4NC 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 . ?
O2S C2S 1.51(5) . ?
O3S C3S 1.426(16) . ?
O4S C4S 1.39(2) . ?
O5S C5S 1.389(19) . ?
O6S C6S 1.397(14) . ?
O7S C7S 1.34(3) . ?
O8S C8S 1.38(2) . ?
O9S C9S 1.40(2) . ?
O10S C10S 1.38(2) . ?
O11S C11S 1.41(2) . ?
O12S C12S 1.39(2) . ?
O13S C13S 1.390(19) . ?
O14S C14S 1.40(2) . ?
O15S C15S 1.40(2) . ?
O1SA C1S 1.360(19) . ?
O1SA C1S 1.360(19) 2_655 ?
O1SB C1S 1.43(2) . ?
O1SB C1S 1.80(7) 2_655 ?

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 72.9(3) . . ?
C2 Re1 C3 89.4(3) . . ?
C2 Re1 C5 95.2(3) . . ?
C2 Re1 C6 74.3(4) . . ?
C3 Re1 C1 74.4(3) . . ?
C3 Re1 C5 146.4(3) . . ?
C3 Re1 C6 141.2(4) . . ?
C4 Re1 C1 73.6(3) . . ?
C4 Re1 C2 145.9(3) . . ?
C4 Re1 C3 75.8(3) . . ?
C4 Re1 C5 82.1(4) . . ?
C4 Re1 C6 134.7(4) . . ?
C4 Re1 C7 121.2(4) . . ?
C5 Re1 C1 75.3(3) . . ?
C6 Re1 C1 130.0(4) . . ?
C6 Re1 C5 71.4(4) . . ?
C7 Re1 C1 134.5(4) . . ?
C7 Re1 C2 80.0(4) . . ?
C7 Re1 C3 69.5(4) . . ?
C7 Re1 C5 144.1(4) . . ?
C7 Re1 C6 73.1(4) . . ?
C8 Re1 C1 141.8(5) . . ?
C8 Re1 C2 144.8(5) . . ?
C8 Re1 C3 104.5(5) . . ?
C8 Re1 C4 69.3(5) . . ?
C8 Re1 C5 90.6(5) . . ?
C8 Re1 C6 74.8(5) . . ?
C8 Re1 C7 75.3(6) . . ?
C9 Re2 C11 74.1(3) . 2_655 ?
C9 Re2 C14 131.4(4) . . ?
C9 Re2 C16B 136.1(7) . . ?
C10 Re2 C9 73.0(3) . . ?
C10 Re2 C11 89.7(4) . 2_655 ?
C10 Re2 C12 145.1(3) . . ?
C10 Re2 C13 93.6(4) . . ?
C10 Re2 C14 74.7(4) . . ?
C10 Re2 C16B 147.1(6) . . ?
C11 Re2 C14 140.7(4) 2_655 . ?
C11 Re2 C16B 111.0(7) 2_655 . ?
C12 Re2 C9 72.5(3) . . ?
C12 Re2 C11 76.1(3) . 2_655 ?
C12 Re2 C13 81.7(4) . . ?
C12 Re2 C14 134.7(4) . . ?
C12 Re2 C16B 67.1(6) . . ?
C13 Re2 C9 74.1(3) . . ?
C13 Re2 C11 145.4(4) . 2_655 ?
C13 Re2 C14 72.7(4) . . ?
C13 Re2 C16B 83.6(8) . . ?
C14 Re2 C16B 73.2(7) . . ?
C15B Re2 C9 142.1(7) . . ?
C15B Re2 C10 92.5(8) . . ?
C15B Re2 C12 112.0(8) . . ?
C15B Re2 C13 143.0(7) . . ?
C15B Re2 C14 73.8(7) . . ?
C15B Re2 C16B 71.9(10) . . ?
C18 Re3 C17 72.0(3) . 2_655 ?
C18 Re3 C19 98.7(4) . 2_655 ?
C18 Re3 C20 142.8(3) . . ?
C18 Re3 C21 86.2(4) . . ?
C18 Re3 C22 79.3(4) . . ?
C18 Re3 C23 74.5(3) . . ?
C18 Re3 C24 146.5(4) . . ?
C19 Re3 C17 74.7(3) 2_655 2_655 ?
C19 Re3 C20 78.4(3) 2_655 . ?
C19 Re3 C21 146.3(3) 2_655 . ?
C19 Re3 C22 143.8(4) 2_655 . ?
C19 Re3 C23 72.1(3) 2_655 . ?
C20 Re3 C17 71.5(3) . 2_655 ?
C21 Re3 C17 75.2(3) . 2_655 ?
C21 Re3 C20 77.9(4) . . ?
C21 Re3 C23 140.4(4) . . ?
C22 Re3 C17 135.8(4) . 2_655 ?
C22 Re3 C20 124.4(4) . . ?
C22 Re3 C21 69.9(4) . . ?
C22 Re3 C23 72.6(4) . . ?
C23 Re3 C17 127.7(3) . 2_655 ?
C23 Re3 C20 136.2(3) . . ?
C24 Re3 C17 141.2(4) . 2_655 ?
C24 Re3 C19 89.3(4) . 2_655 ?
C24 Re3 C20 70.7(4) . . ?
C24 Re3 C21 104.9(4) . . ?
C24 Re3 C22 75.3(4) . . ?
C24 Re3 C23 77.3(4) . . ?
C2 W1 C1 72.9(3) . . ?
C2 W1 C3 89.4(3) . . ?
C2 W1 C5 95.2(3) . . ?
C2 W1 C6 74.3(4) . . ?
C3 W1 C1 74.4(3) . . ?
C3 W1 C5 146.4(3) . . ?
C3 W1 C6 141.2(4) . . ?
C4 W1 C1 73.6(3) . . ?
C4 W1 C2 145.9(3) . . ?
C4 W1 C3 75.8(3) . . ?
C4 W1 C5 82.1(4) . . ?
C4 W1 C6 134.7(4) . . ?
C4 W1 C7 121.2(4) . . ?
C5 W1 C1 75.3(3) . . ?
C6 W1 C1 130.0(4) . . ?
C6 W1 C5 71.4(4) . . ?
C7 W1 C1 134.5(4) . . ?
C7 W1 C2 80.0(4) . . ?
C7 W1 C3 69.5(4) . . ?
C7 W1 C5 144.1(4) . . ?
C7 W1 C6 73.1(4) . . ?
C8 W1 C1 141.8(5) . . ?
C8 W1 C2 144.8(5) . . ?
C8 W1 C3 104.5(5) . . ?
C8 W1 C4 69.3(5) . . ?
C8 W1 C5 90.6(5) . . ?
C8 W1 C6 74.8(5) . . ?
C8 W1 C7 75.3(6) . . ?
C9 W2 C11 74.1(3) . 2_655 ?
C9 W2 C14 131.4(4) . . ?
C9 W2 C15A 128.9(6) . . ?
C10 W2 C9 73.0(3) . . ?
C10 W2 C11 89.7(4) . 2_655 ?
C10 W2 C12 145.1(3) . . ?
C10 W2 C13 93.6(4) . . ?
C10 W2 C14 74.7(4) . . ?
C10 W2 C15A 71.1(7) . . ?
C11 W2 C14 140.7(4) 2_655 . ?
C11 W2 C15A 70.6(6) 2_655 . ?
C12 W2 C9 72.5(3) . . ?
C12 W2 C11 76.1(3) . 2_655 ?
C12 W2 C13 81.7(4) . . ?
C12 W2 C14 134.7(4) . . ?
C12 W2 C15A 130.1(7) . . ?
C13 W2 C9 74.1(3) . . ?
C13 W2 C11 145.4(4) . 2_655 ?
C13 W2 C14 72.7(4) . . ?
C13 W2 C15A 142.4(6) . . ?
C14 W2 C15A 70.2(6) . . ?
C16A W2 C9 143.8(7) . . ?
C16A W2 C10 142.6(7) . . ?
C16A W2 C11 95.2(8) . 2_655 ?
C16A W2 C12 71.4(7) . . ?
C16A W2 C13 102.6(8) . . ?
C16A W2 C14 78.3(7) . . ?
C16A W2 C15A 75.7(9) . . ?
C18 W3 C17 72.0(3) . 2_655 ?
C18 W3 C19 98.7(4) . 2_655 ?
C18 W3 C20 142.8(3) . . ?
C18 W3 C21 86.2(4) . . ?
C18 W3 C22 79.3(4) . . ?
C18 W3 C23 74.5(3) . . ?
C18 W3 C24 146.5(4) . . ?
C19 W3 C17 74.7(3) 2_655 2_655 ?
C19 W3 C20 78.4(3) 2_655 . ?
C19 W3 C21 146.3(3) 2_655 . ?
C19 W3 C22 143.8(4) 2_655 . ?
C19 W3 C23 72.1(3) 2_655 . ?
C20 W3 C17 71.5(3) . 2_655 ?
C21 W3 C17 75.2(3) . 2_655 ?
C21 W3 C20 77.9(4) . . ?
C21 W3 C23 140.4(4) . . ?
C22 W3 C17 135.8(4) . 2_655 ?
C22 W3 C20 124.4(4) . . ?
C22 W3 C21 69.9(4) . . ?
C22 W3 C23 72.6(4) . . ?
C23 W3 C17 127.7(3) . 2_655 ?
C23 W3 C20 136.2(3) . . ?
C24 W3 C17 141.2(4) . 2_655 ?
C24 W3 C19 89.3(4) . 2_655 ?
C24 W3 C20 70.7(4) . . ?
C24 W3 C21 104.9(4) . . ?
C24 W3 C22 75.3(4) . . ?
C24 W3 C23 77.3(4) . . ?
N1 Fe1 N1 88.2(4) 2_655 . ?
N1 Fe1 N9 88.9(3) . . ?
N1 Fe1 N9 175.1(3) 2_655 . ?
N1 Fe1 N9 175.1(3) . 2_655 ?
N1 Fe1 N9 88.9(3) 2_655 2_655 ?
N9 Fe1 N9 94.3(4) . 2_655 ?
N17 Fe1 N1 92.7(3) 2_655 2_655 ?
N17 Fe1 N1 89.1(3) 2_655 . ?
N17 Fe1 N1 89.1(3) . 2_655 ?
N17 Fe1 N1 92.7(3) . . ?
N17 Fe1 N9 91.1(3) . 2_655 ?
N17 Fe1 N9 91.1(3) 2_655 . ?
N17 Fe1 N9 87.2(3) . . ?
N17 Fe1 N9 87.2(3) 2_655 2_655 ?
N17 Fe1 N17 177.5(4) 2_655 . ?
O1M Fe2 O2M 87.0(3) . . ?
O1M Fe2 N11 91.4(4) . . ?
O1M Fe2 N18 176.4(3) . . ?
O3M Fe2 O1M 86.0(3) . . ?
O3M Fe2 O2M 87.9(3) . . ?
O3M Fe2 N11 88.4(3) . . ?
O3M Fe2 N12 176.2(3) . . ?
O3M Fe2 N18 91.7(3) . . ?
N11 Fe2 O2M 176.0(3) . . ?
N12 Fe2 O1M 91.0(3) . . ?
N12 Fe2 O2M 89.5(3) . . ?
N12 Fe2 N11 94.2(3) . . ?
N12 Fe2 N18 91.1(3) . . ?
N18 Fe2 O2M 90.2(3) . . ?
N18 Fe2 N11 91.3(3) . . ?
O4M Fe3 O5M 84.5(4) . . ?
O4M Fe3 N5 94.1(3) . . ?
O5M Fe3 N5 177.3(3) . . ?
O6M Fe3 O4M 85.2(3) . . ?
O6M Fe3 O5M 86.1(4) . . ?
O6M Fe3 N5 91.4(3) . . ?
O6M Fe3 N13 91.6(3) . . ?
O6M Fe3 N21 174.6(3) . . ?
N13 Fe3 O4M 173.7(3) . . ?
N13 Fe3 O5M 89.8(3) . . ?
N13 Fe3 N5 91.5(3) . . ?
N21 Fe3 O4M 89.8(3) . . ?
N21 Fe3 O5M 91.4(4) . . ?
N21 Fe3 N5 90.9(3) . . ?
N21 Fe3 N13 93.2(3) . . ?
O8M Fe4 O7M 86.8(3) . . ?
O8M Fe4 N4 175.4(3) . . ?
O9M Fe4 O7M 85.8(4) . . ?
O9M Fe4 O8M 89.1(3) . . ?
O9M Fe4 N4 88.7(4) . . ?
O9M Fe4 N10 178.3(4) . . ?
O9M Fe4 N19 90.5(3) . . ?
N4 Fe4 O7M 89.1(3) . . ?
N10 Fe4 O7M 93.0(3) . . ?
N10 Fe4 O8M 92.0(3) . . ?
N10 Fe4 N4 90.1(4) . . ?
N10 Fe4 N19 90.8(3) . . ?
N19 Fe4 O7M 174.7(3) . . ?
N19 Fe4 O8M 89.3(3) . . ?
N19 Fe4 N4 94.7(3) . . ?
O10M Fe5 O11M 87.2(3) . . ?
O10M Fe5 N2 178.9(3) . . ?
O10M Fe5 N3 90.1(3) . 2_655 ?
O10M Fe5 N20 89.0(3) . . ?
O11M Fe5 N3 174.9(3) . 2_655 ?
O12M Fe5 O10M 89.9(3) . . ?
O12M Fe5 O11M 84.4(3) . . ?
O12M Fe5 N2 90.0(3) . . ?
O12M Fe5 N3 91.3(3) . 2_655 ?
O12M Fe5 N20 172.9(3) . . ?
N2 Fe5 O11M 91.7(3) . . ?
N2 Fe5 N3 91.0(3) . 2_655 ?
N20 Fe5 O11M 88.5(3) . . ?
N20 Fe5 N2 90.9(3) . . ?
N20 Fe5 N3 95.8(3) . 2_655 ?
Fe2 O1M H1M 124.0(18) . . ?
C1M O1M Fe2 126.3(9) . . ?
C1M O1M H1M 109.7(17) . . ?
Fe2 O2M H2M 129(2) . . ?
C2M O2M Fe2 121.9(8) . . ?
C2M O2M H2M 108(2) . . ?
Fe2 O3M H3M 124.3(18) . . ?
C3M O3M Fe2 126.2(7) . . ?
C3M O3M H3M 109.1(17) . . ?
Fe3 O4M H4M 123(2) . . ?
Fe3 O4M H4MA 119(2) . . ?
C4M O4M Fe3 128.2(14) . . ?
C4M O4M H4M 108(2) . . ?
C4N O4M Fe3 129.7(18) . . ?
C4N O4M H4MA 109(3) . . ?
Fe3 O5M H5M 110.2(17) . . ?
Fe3 O5M H5MA 118(4) . . ?
C5M O5M Fe3 141.1(17) . . ?
C5M O5M H5M 108.5(19) . . ?
C5N O5M Fe3 123.5(15) . . ?
C5N O5M H5MA 108(4) . . ?
Fe3 O6M H6M 121.2(19) . . ?
C6M O6M Fe3 129.2(7) . . ?
C6M O6M H6M 107(2) . . ?
Fe4 O7M H7M 128(2) . . ?
Fe4 O7M H7MA 129.6(19) . . ?
C7M O7M Fe4 121.7(13) . . ?
C7M O7M H7M 107(3) . . ?
C7N O7M Fe4 121.7(11) . . ?
C7N O7M H7MA 108.7(18) . . ?
Fe4 O8M H8M 122.2(19) . . ?
C8M O8M Fe4 127.0(6) . . ?
C8M O8M H8M 107.6(19) . . ?
Fe4 O9M H9M 130(2) . . ?
C9M O9M Fe4 121.0(9) . . ?
C9M O9M H9M 109(2) . . ?
Fe5 O10M H10M 120.7(19) . . ?
C10M O10M Fe5 127.9(7) . . ?
C10M O10M H10M 107(2) . . ?
Fe5 O11M H11M 122.3(17) . . ?
C11M O11M Fe5 128.2(7) . . ?
C11M O11M H11M 109.3(17) . . ?
Fe5 O12M H12M 119(3) . . ?
C12M O12M Fe5 131.9(10) . . ?
C12M O12M H12M 108(3) . . ?
C1 N1 Fe1 178.8(8) . . ?
C2 N2 Fe5 170.4(8) . . ?
C3 N3 Fe5 171.4(8) . 2_655 ?
C4 N4 Fe4 177.3(10) . . ?
C5 N5 Fe3 170.8(8) . . ?
C9 N9 Fe1 175.1(7) . . ?
C10 N10 Fe4 171.6(9) . . ?
C11 N11 Fe2 175.0(9) . . ?
C12 N12 Fe2 175.9(9) . . ?
C13 N13 Fe3 170.6(8) . . ?
C17 N17 Fe1 175.9(7) . . ?
C18 N18 Fe2 172.4(8) . . ?
C19 N19 Fe4 168.6(8) . . ?
C20 N20 Fe5 175.6(8) . . ?
C21 N21 Fe3 173.9(9) . . ?
N1 C1 Re1 177.2(7) . . ?
N1 C1 W1 177.2(7) . . ?
N2 C2 Re1 178.1(8) . . ?
N2 C2 W1 178.1(8) . . ?
N3 C3 Re1 178.7(9) . . ?
N3 C3 W1 178.7(9) . . ?
N4 C4 Re1 178.8(10) . . ?
N4 C4 W1 178.8(10) . . ?
N5 C5 Re1 176.0(9) . . ?
N5 C5 W1 176.0(9) . . ?
N6 C6 Re1 179.2(11) . . ?
N6 C6 W1 179.2(11) . . ?
N7 C7 Re1 176.8(14) . . ?
N7 C7 W1 176.8(14) . . ?
N8 C8 Re1 177.0(18) . . ?
N8 C8 W1 177.0(18) . . ?
N9 C9 Re2 176.3(8) . . ?
N9 C9 W2 176.3(8) . . ?
N10 C10 Re2 177.4(8) . . ?
N10 C10 W2 177.4(8) . . ?
N11 C11 Re2 177.0(9) . 2_655 ?
N12 C12 Re2 177.6(8) . . ?
N12 C12 W2 177.6(8) . . ?
N13 C13 Re2 179.7(9) . . ?
N13 C13 W2 179.7(9) . . ?
N14 C14 Re2 179.0(11) . . ?
N14 C14 W2 179.0(11) . . ?
N17 C17 Re3 177.9(8) . 2_655 ?
N18 C18 Re3 177.1(8) . . ?
N18 C18 W3 177.1(8) . . ?
N19 C19 Re3 178.3(8) . 2_655 ?
N20 C20 Re3 176.0(8) . . ?
N20 C20 W3 176.0(8) . . ?
N21 C21 Re3 175.7(9) . . ?
N21 C21 W3 175.7(9) . . ?
N22 C22 Re3 179.4(12) . . ?
N22 C22 W3 179.4(12) . . ?
N23 C23 Re3 179.2(10) . . ?
N23 C23 W3 179.2(10) . . ?
N24 C24 Re3 178.0(10) . . ?
N24 C24 W3 178.0(10) . . ?
N15A C15A W2 178(2) . . ?
N16A C16A W2 175(3) . . ?
N15B C15B Re2 170(3) . . ?
N16B C16B Re2 174(3) . . ?
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 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 . . ?
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 . . ?
C1S O1SA C1S 140(6) 2_655 . ?
C1S O1SB C1S 104(4) . 2_655 ?
O1SA C1S O1SB 40(2) . 2_655 ?

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 O1SB C1S O1SB -7(6) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3HT
_database_code_depnum_ccdc_archive 'CCDC 2032195'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_3HT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      80.62 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_3HT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT430_3HT                 
;
PROBLEM: Short Inter D...A Contact  O5S      ..N22      .       2.69 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_3HT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form

_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.846(7)
_cell_length_b                   19.201(5)
_cell_length_c                   32.426(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.211(8)
_cell_angle_gamma                90
_cell_volume                     16381(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    240
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1159 before and 0.0635 after correction. The Ratio of minimum to maximum transmission is 0.6193. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7668
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_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            47150
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      240
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10219
_reflns_number_total             14428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         14428
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+511.2505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1231
_refine_special_details          ?
_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
2. Shared sites
{Re3, W3}
{Re1, W1}
{Re2, W2}
3. Restrained distances
 O6M-H6M
 0.85 with sigma of 0.01
 C13S-O13S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 O5M-H5M
 0.85 with sigma of 0.01
 O7M-C7M
 1.4 with sigma of 0.02
 C7N-O7M
 1.4 with sigma of 0.02
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O8M-H8M
 0.85 with sigma of 0.01
 O9M-H9M
 0.85 with sigma of 0.01
 C16S-O16S
 1.4 with sigma of 0.02
 O2S-C2S
 1.4 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 O11S-C11S
 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
 C15S-O15S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 C12M-O12M
 1.4 with sigma of 0.02
 O12M-C12N
 1.4 with sigma of 0.02
 O12M-H12A
 0.85 with sigma of 0.01
 O12M-H12M
 0.85 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
 0.85 with sigma of 0.01
 O4M-H4MA
 0.85 with sigma of 0.01
 O14S-C14S
 1.4 with sigma of 0.02
 C12S_$1-O12S_$1
 1.4 with sigma of 0.02
 O4S_$1-C4S_$1
 1.4 with sigma of 0.02
 C8S_$2-O8S_$2
 1.4 with sigma of 0.02
 C7S-O7S
 1.4 with sigma of 0.02
 O13S-O7M
 3.3 with sigma of 0.02
 O7M-H7MA
 0.86 with sigma of 0.01
 O7M-H7M
 0.86 with sigma of 0.01
 H7M-O13S
 2.58 with sigma of 0.02
 C6M-H6M
 1.858068 with sigma of 0.02
 Fe3-H6M
 2.690204 with sigma of 0.02
 C5M-H5M
 1.865076 with sigma of 0.02
 Fe3-H5M
 2.631727 with sigma of 0.02
 C10M-H10M
 1.916783 with sigma of 0.02
 Fe5-H10M
 2.698926 with sigma of 0.02
 C11M-H11M
 1.872267 with sigma of 0.02
 Fe5-H11M
 2.717876 with sigma of 0.02
 C3M-H3M
 1.893816 with sigma of 0.02
 Fe2-H3M
 2.686361 with sigma of 0.02
 C2M-H2M
 1.938204 with sigma of 0.02
 Fe2-H2M
 2.767683 with sigma of 0.02
 C1M-H1M
 1.891701 with sigma of 0.02
 Fe2-H1M
 2.71393 with sigma of 0.02
 C8M-H8M
 1.901447 with sigma of 0.02
 Fe4-H8M
 2.700932 with sigma of 0.02
 C9M-H9M
 1.920707 with sigma of 0.02
 Fe4-H9M
 2.780562 with sigma of 0.02
 C12N-H12A
 1.849796 with sigma of 0.02
 Fe5-H12A
 2.635335 with sigma of 0.02
 C12M-H12M
 1.86479 with sigma of 0.02
 Fe5-H12M
 2.690013 with sigma of 0.02
 C4M-H4M
 1.846172 with sigma of 0.02
 Fe3-H4M
 2.702618 with sigma of 0.02
 C4N-H4MA
 1.85586 with sigma of 0.02
 Fe3-H4MA
 2.718472 with sigma of 0.02
 H9M_$1-C12S_$1
 1.87 with sigma of 0.04
 H5MB-O8S
 1.87 with sigma of 0.04
 C7M-H7M
 1.859822 with sigma of 0.02
 Fe4-H7M
 2.764684 with sigma of 0.02
 Fe4-H7MA
 2.774412 with sigma of 0.02
 C7N-H7MA
 1.874925 with sigma of 0.02
4. Rigid bond restraints
 O9M, C9M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C4: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
1.7A
O9M \\sim C9M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O5M \\sim C5M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O1M \\sim C1M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O12M \\sim C12M \\sim C12N: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(Re1) = Uanis(W1)
Uanis(Re2) = Uanis(W2)
Uanis(W2) = Uanis(Re2)
Uanis(W1) = Uanis(Re1)
Uanis(Re3) = Uanis(W3)
6. Others
 Fixed Sof: Re1(0.5) Re2(0.5) Re3(0.5) W1(0.5) W2(0.5) W3(0.5) H4M(0.65)
 H4MA(0.35) H7M(0.5) H7MA(0.5) H12A(0.5) H12M(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) 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) C12N(0.5) H12E(0.5) H12F(0.5) H12G(0.5)
 O1S(0.5) C1S(0.5) O2S(0.5) C2S(0.5) O3S(0.25) C3S(0.25) O4S(0.125) C4S(0.125)
 O5S(0.5) C5S(0.5) O6S(0.5) C6S(0.5) O7S(0.25) C7S(0.25) O8S(0.125) C8S(0.125)
 O9S(0.125) C9S(0.125) O10S(0.25) C10S(0.25) O11S(0.25) C11S(0.25) O12S(0.125)
 C12S(0.125) O13S(0.25) C13S(0.25) 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(0.25) C18S(0.25)
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(H9MA,H9MB,H9MC), C10M(H10A,H10B,H10C), C11M(H11A,H11B,H11C),
 C12M(H12B,H12C,H12D), C4N(H4NA,H4NB,H4NC), C7N(H7NA,H7NB,H7NC), C12N(H12E,H12F,
 H12G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55941(2) 0.44815(2) 0.37429(2) 0.02865(11) Uani 0.5 1 d . . P . .
Re2 Re 0.58134(2) 0.83182(2) 0.37939(2) 0.03082(12) Uani 0.5 1 d . . P . .
Re3 Re 0.32515(2) 0.65712(2) 0.26491(2) 0.02679(11) Uani 0.5 1 d . . P . .
W1 W 0.55941(2) 0.44815(2) 0.37429(2) 0.02865(11) Uani 0.5 1 d . . P . .
W2 W 0.58134(2) 0.83182(2) 0.37939(2) 0.03082(12) Uani 0.5 1 d . . P . .
W3 W 0.32515(2) 0.65712(2) 0.26491(2) 0.02679(11) Uani 0.5 1 d . . P . .
Fe1 Fe 0.500000 0.64543(10) 0.250000 0.0175(4) Uani 1 2 d S T P . .
Fe2 Fe 0.39407(6) 0.91821(8) 0.26845(6) 0.0344(4) Uani 1 1 d D . . . .
Fe3 Fe 0.47323(6) 0.65337(9) 0.43273(5) 0.0357(4) Uani 1 1 d D . . . .
Fe4 Fe 0.71711(6) 0.62340(9) 0.41076(5) 0.0360(4) Uani 1 1 d D . . . .
Fe5 Fe 0.37076(6) 0.38684(8) 0.25278(5) 0.0307(4) Uani 1 1 d D . . . .
O1M O 0.4178(4) 1.0223(5) 0.2670(4) 0.072(3) Uani 1 1 d D U . . .
H1M H 0.405(3) 1.050(3) 0.244(2) 0.108 Uiso 1 1 d D U . . .
O2M O 0.3802(4) 0.9466(5) 0.3264(4) 0.069(3) Uani 1 1 d D . . . .
H2M H 0.377(5) 0.9878(13) 0.335(2) 0.103 Uiso 1 1 d D U . . .
O3M O 0.3211(3) 0.9536(5) 0.2265(4) 0.063(3) Uani 1 1 d D . . . .
H3M H 0.308(2) 0.991(4) 0.231(3) 0.094 Uiso 1 1 d D U . . .
O4M O 0.4335(4) 0.5804(5) 0.4565(3) 0.061(3) Uani 1 1 d D . . . .
H4M H 0.404(3) 0.589(3) 0.456(6) 0.091 Uiso 0.65 1 d D U P A 1
H4MA H 0.435(7) 0.580(6) 0.483(2) 0.091 Uiso 0.35 1 d D U P B 2
O5M O 0.4342(4) 0.7320(6) 0.4517(5) 0.085(3) Uani 1 1 d D U . . .
H5M H 0.448(3) 0.772(2) 0.458(5) 0.128 Uiso 1 1 d D U . . .
O6M O 0.5278(3) 0.6572(5) 0.5007(3) 0.055(3) Uani 1 1 d D . . . .
H6M H 0.5216(19) 0.644(7) 0.5229(7) 0.083 Uiso 1 1 d D U . . .
O7M O 0.7316(4) 0.6217(6) 0.4813(3) 0.068(3) Uani 1 1 d D . . . .
H7M H 0.737(6) 0.5859(18) 0.4987(17) 0.101 Uiso 0.5 1 d D U P C 1
H7MA H 0.7601(12) 0.626(14) 0.5044(7) 0.101 Uiso 0.5 1 d D U P D 2
O8M O 0.7800(3) 0.6912(5) 0.4280(3) 0.056(3) Uani 1 1 d D . . . .
H8M H 0.806(3) 0.690(5) 0.453(2) 0.084 Uiso 1 1 d D U . . .
O9M O 0.7676(4) 0.5372(6) 0.4262(4) 0.079(3) Uani 1 1 d D U . . .
H9M H 0.8000(7) 0.535(2) 0.439(3) 0.119 Uiso 1 1 d D U . . .
O10M O 0.2941(3) 0.3743(5) 0.2061(3) 0.059(3) Uani 1 1 d D . . . .
H10M H 0.2858(9) 0.361(6) 0.1788(14) 0.088 Uiso 1 1 d D U . . .
O11M O 0.3477(3) 0.3562(5) 0.3049(3) 0.051(2) Uani 1 1 d D . . . .
H11M H 0.328(4) 0.322(5) 0.3024(17) 0.076 Uiso 1 1 d D U . . .
O12M O 0.3817(4) 0.2787(5) 0.2449(4) 0.071(3) Uani 1 1 d D U . . .
H12A H 0.411(3) 0.266(3) 0.247(10) 0.107 Uiso 0.5 1 d D U P E 2
H12M H 0.376(9) 0.261(2) 0.2193(17) 0.107 Uiso 0.5 1 d D U P F 1
N1 N 0.5220(3) 0.5716(4) 0.2968(3) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.4477(4) 0.3994(5) 0.3001(3) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.6065(4) 0.4089(5) 0.3008(3) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.6559(4) 0.5534(6) 0.3969(3) 0.050(3) Uani 1 1 d . . . . .
N5 N 0.5149(4) 0.5726(6) 0.4170(3) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.4996(5) 0.3764(7) 0.4302(4) 0.071(4) Uani 1 1 d . . . . .
N7 N 0.5772(8) 0.2829(11) 0.3740(7) 0.127(6) Uani 1 1 d . U . . .
N8 N 0.6439(9) 0.4209(12) 0.4769(8) 0.157(8) Uani 1 1 d . U . . .
N9 N 0.5278(3) 0.7176(5) 0.2987(3) 0.0254(19) Uani 1 1 d . . . . .
N10 N 0.6659(4) 0.7098(6) 0.3980(4) 0.054(3) Uani 1 1 d . . . . .
N11 N 0.4052(4) 0.8928(5) 0.2096(4) 0.044(3) Uani 1 1 d . . . . .
N12 N 0.4685(4) 0.8877(5) 0.3127(3) 0.043(2) Uani 1 1 d . . . . .
N13 N 0.5117(4) 0.7323(5) 0.4133(3) 0.040(2) Uani 1 1 d . . . . .
N14 N 0.6389(5) 0.8178(7) 0.4888(4) 0.069(4) Uani 1 1 d . . . . .
N15 N 0.6908(7) 0.9140(11) 0.4161(6) 0.141(8) Uani 1 1 d . . . . .
N16 N 0.5580(8) 0.9796(9) 0.4156(7) 0.152(9) Uani 1 1 d . . . . .
N17 N 0.5667(3) 0.6481(4) 0.2460(3) 0.0251(19) Uani 1 1 d . . . . .
N18 N 0.3657(4) 0.8169(5) 0.2703(4) 0.043(3) Uani 1 1 d . . . . .
N19 N 0.7075(4) 0.6246(5) 0.3424(3) 0.043(2) Uani 1 1 d . . . . .
N20 N 0.3543(4) 0.4924(5) 0.2635(3) 0.039(2) Uani 1 1 d . . . . .
N21 N 0.4141(4) 0.6449(6) 0.3680(3) 0.047(3) Uani 1 1 d . . . . .
N22 N 0.2869(6) 0.7275(10) 0.3371(5) 0.112(6) Uani 1 1 d . . . . .
N23 N 0.2262(4) 0.7552(6) 0.2083(4) 0.054(3) Uani 1 1 d . . . . .
N24 N 0.2291(5) 0.5625(8) 0.2592(6) 0.096(5) Uani 1 1 d . . . . .
C1 C 0.5342(4) 0.5288(6) 0.3238(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4872(5) 0.4160(6) 0.3252(4) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.5903(4) 0.4214(6) 0.3264(4) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.6221(5) 0.5172(7) 0.3892(4) 0.039(3) Uani 1 1 d . U . . .
C5 C 0.5308(4) 0.5306(6) 0.4031(4) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.5210(5) 0.4008(6) 0.4115(4) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.5737(7) 0.3417(9) 0.3760(6) 0.075(5) Uani 1 1 d . U . . .
C8 C 0.6159(7) 0.4294(10) 0.4400(6) 0.091(6) Uani 1 1 d . U . . .
C9 C 0.5478(4) 0.7557(5) 0.3279(3) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.6355(4) 0.7512(7) 0.3900(4) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.4093(4) 0.8721(6) 0.1778(4) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.5075(4) 0.8685(6) 0.3364(4) 0.032(3) Uani 1 1 d . . . . .
C13 C 0.5358(4) 0.7686(6) 0.4021(3) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.6184(5) 0.8222(7) 0.4510(4) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.6517(6) 0.8862(9) 0.4028(5) 0.075(5) Uani 1 1 d . . . . .
C16 C 0.5654(7) 0.9265(9) 0.4038(6) 0.098(7) Uani 1 1 d . . . . .
C17 C 0.6043(4) 0.6526(5) 0.2433(3) 0.024(2) Uani 1 1 d . . . . .
C18 C 0.3528(4) 0.7611(6) 0.2685(4) 0.028(2) Uani 1 1 d . . . . .
C19 C 0.6969(4) 0.6369(6) 0.3046(4) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.3447(4) 0.5500(6) 0.2655(4) 0.030(2) Uani 1 1 d . . . . .
C21 C 0.3826(5) 0.6462(6) 0.3321(4) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.2996(5) 0.7031(8) 0.3118(5) 0.057(4) Uani 1 1 d . . . . .
C23 C 0.2604(4) 0.7206(6) 0.2274(4) 0.041(3) Uani 1 1 d . . . . .
C24 C 0.2634(5) 0.5952(7) 0.2621(5) 0.056(4) Uani 1 1 d . . . . .
C1M C 0.4671(8) 1.0488(11) 0.2952(8) 0.141(8) Uani 1 1 d D U . . .
H1MA H 0.481584 1.071605 0.276531 0.211 Uiso 1 1 calc R U . . .
H1MB H 0.488901 1.010626 0.311560 0.211 Uiso 1 1 calc R U . . .
H1MC H 0.464081 1.081983 0.316480 0.211 Uiso 1 1 calc R U . . .
C2M C 0.3939(8) 0.9003(12) 0.3663(6) 0.115(8) Uani 1 1 d D . . . .
H2MA H 0.388359 0.852176 0.356427 0.173 Uiso 1 1 calc R U . . .
H2MB H 0.372799 0.911463 0.382284 0.173 Uiso 1 1 calc R U . . .
H2MC H 0.429347 0.907061 0.386348 0.173 Uiso 1 1 calc R U . . .
C3M C 0.2850(6) 0.9184(9) 0.1885(6) 0.087(6) Uani 1 1 d D . . . .
H3MA H 0.292086 0.927465 0.162224 0.130 Uiso 1 1 calc R U . . .
H3MB H 0.251101 0.934845 0.182787 0.130 Uiso 1 1 calc R U . . .
H3MC H 0.287034 0.868701 0.194419 0.130 Uiso 1 1 calc R U . . .
C4M C 0.4435(14) 0.5103(11) 0.4661(14) 0.112(12) Uani 0.65 1 d D . P G 1
H4MB H 0.450716 0.488664 0.442293 0.168 Uiso 0.65 1 calc R U P G 1
H4MC H 0.414194 0.488098 0.467803 0.168 Uiso 0.65 1 calc R U P G 1
H4MD H 0.472698 0.505149 0.494731 0.168 Uiso 0.65 1 calc R U P G 1
C5M C 0.3842(10) 0.7376(14) 0.4463(10) 0.167(9) Uani 1 1 d D U . . .
H5MA H 0.362109 0.740141 0.414300 0.251 Uiso 1 1 calc R U . . .
H5MB H 0.380203 0.779426 0.461270 0.251 Uiso 1 1 calc DR U . . .
H5MC H 0.375277 0.697208 0.459426 0.251 Uiso 1 1 calc R U . . .
C6M C 0.5782(6) 0.6786(12) 0.5170(5) 0.113(8) Uani 1 1 d D . . . .
H6MA H 0.590079 0.675453 0.493101 0.169 Uiso 1 1 calc R U . . .
H6MB H 0.598914 0.648888 0.542013 0.169 Uiso 1 1 calc R U . . .
H6MC H 0.580896 0.726430 0.527428 0.169 Uiso 1 1 calc R U . . .
C7M C 0.7264(19) 0.6800(16) 0.5047(14) 0.15(2) Uani 0.5 1 d D . P H 1
H7MB H 0.694494 0.703209 0.486981 0.228 Uiso 0.5 1 calc R U P H 1
H7MC H 0.754355 0.711839 0.509955 0.228 Uiso 0.5 1 calc R U P H 1
H7MD H 0.726664 0.665543 0.533468 0.228 Uiso 0.5 1 calc R U P H 1
C8M C 0.7839(6) 0.7495(9) 0.4022(5) 0.082(5) Uani 1 1 d D . . . .
H8MA H 0.765203 0.739947 0.370279 0.123 Uiso 1 1 calc R U . . .
H8MB H 0.819370 0.757764 0.408575 0.123 Uiso 1 1 calc R U . . .
H8MC H 0.769835 0.790453 0.410410 0.123 Uiso 1 1 calc R U . . .
C9M C 0.7518(10) 0.4786(13) 0.3930(9) 0.161(9) Uani 1 1 d D U . . .
H9MA H 0.720252 0.490648 0.367685 0.242 Uiso 1 1 calc R U . . .
H9MB H 0.746835 0.436884 0.407509 0.242 Uiso 1 1 calc R U . . .
H9MC H 0.778029 0.470348 0.382106 0.242 Uiso 1 1 calc R U . . .
C10M C 0.2496(6) 0.4013(10) 0.2104(6) 0.090(6) Uani 1 1 d D . . . .
H10A H 0.238016 0.442972 0.192148 0.136 Uiso 1 1 calc R U . . .
H10B H 0.257925 0.412439 0.241820 0.136 Uiso 1 1 calc R U . . .
H10C H 0.222854 0.366463 0.200122 0.136 Uiso 1 1 calc R U . . .
C11M C 0.3650(7) 0.3837(10) 0.3485(5) 0.092(6) Uani 1 1 d D . . . .
H11A H 0.380622 0.428696 0.349240 0.138 Uiso 1 1 calc R U . . .
H11B H 0.389866 0.352343 0.369519 0.138 Uiso 1 1 calc R U . . .
H11C H 0.336629 0.389111 0.356913 0.138 Uiso 1 1 calc R U . . .
C12M C 0.3898(17) 0.2252(15) 0.2766(11) 0.107(9) Uani 0.5 1 d D U P I 1
H12B H 0.405550 0.244298 0.306947 0.161 Uiso 0.5 1 calc R U P I 1
H12C H 0.411855 0.190096 0.272778 0.161 Uiso 0.5 1 calc R U P I 1
H12D H 0.357450 0.204163 0.272124 0.161 Uiso 0.5 1 calc R U P I 1
C4N C 0.4143(15) 0.5163(15) 0.4364(16) 0.071(16) Uani 0.35 1 d D . P G 2
H4NA H 0.383879 0.523869 0.408950 0.106 Uiso 0.35 1 calc R U P G 2
H4NB H 0.405988 0.487932 0.457161 0.106 Uiso 0.35 1 calc R U P G 2
H4NC H 0.439613 0.492666 0.429004 0.106 Uiso 0.35 1 calc R U P G 2
C7N C 0.6920(9) 0.623(2) 0.4962(10) 0.080(11) Uani 0.5 1 d D . P H 2
H7NA H 0.660159 0.633778 0.471032 0.121 Uiso 0.5 1 calc R U P H 2
H7NB H 0.699252 0.657748 0.519628 0.121 Uiso 0.5 1 calc R U P H 2
H7NC H 0.689415 0.577410 0.508328 0.121 Uiso 0.5 1 calc R U P H 2
C12N C 0.3490(11) 0.2220(14) 0.2311(16) 0.105(9) Uani 0.5 1 d D U P I 2
H12E H 0.317514 0.233239 0.233652 0.157 Uiso 0.5 1 calc R U P I 2
H12F H 0.364816 0.182217 0.250156 0.157 Uiso 0.5 1 calc R U P I 2
H12G H 0.341911 0.210805 0.199914 0.157 Uiso 0.5 1 calc R U P I 2
O1S O 0.3953(9) 1.0713(13) 0.3658(8) 0.088(7) Uiso 0.5 1 d . . P J 1
C1S C 0.358(2) 1.111(3) 0.3588(18) 0.144(19) Uiso 0.5 1 d . . P J 1
O2S O 0.3892(19) 1.075(2) 0.1548(14) 0.197(19) Uiso 0.5 1 d D . P K 1
C2S C 0.3756(18) 1.089(2) 0.1901(14) 0.088(11) Uiso 0.5 1 d D . P K 1
O3S O 0.4071(15) 1.0921(19) 0.1959(12) 0.055(10) Uiso 0.25 1 d D . P L 2
C3S C 0.362(2) 1.068(4) 0.162(2) 0.074(19) Uiso 0.25 1 d D . P L 2
O4S O 0.251(3) 0.829(4) 0.382(3) 0.044(19) Uiso 0.125 1 d . . P M 2
C4S C 0.216(4) 0.824(8) 0.403(4) 0.08(4) Uiso 0.125 1 d . . P M 2
O5S O 0.2351(10) 0.8054(13) 0.3727(8) 0.076(8) Uiso 0.5 1 d D . P N 1
C5S C 0.207(2) 0.778(3) 0.396(2) 0.16(2) Uiso 0.5 1 d D . P N 1
O6S O 0.490(2) 0.843(3) 0.502(2) 0.21(2) Uiso 0.5 1 d . . P O 1
C6S C 0.519(2) 0.894(3) 0.4912(19) 0.15(2) Uiso 0.5 1 d . . P O 1
O7S O 0.470(2) 0.864(3) 0.4816(18) 0.088(16) Uiso 0.25 1 d D . P P 2
C7S C 0.474(5) 0.820(5) 0.517(3) 0.14(4) Uiso 0.25 1 d D . P P 2
O8S O 0.341(5) 0.722(7) 0.480(5) 0.14(5) Uiso 0.125 1 d D . P Q 2
C8S C 0.329(12) 0.762(15) 0.511(9) 0.24(14) Uiso 0.125 1 d . . P Q 2
O9S O 0.538(5) 0.832(6) 0.612(5) 0.15(5) Uiso 0.125 1 d D . P R 2
C9S C 0.557(5) 0.767(6) 0.631(4) 0.07(3) Uiso 0.125 1 d D . P R 2
O10S O 0.476(3) 0.837(3) 0.599(2) 0.14(2) Uiso 0.25 1 d D . P S 3
C10S C 0.484(4) 0.894(4) 0.577(3) 0.07(3) Uiso 0.25 1 d D . P S 3
O11S O 0.501(3) 0.897(4) 0.582(2) 0.10(3) Uiso 0.25 1 d D . P T 1
C11S C 0.450(3) 0.895(5) 0.551(3) 0.13(3) Uiso 0.25 1 d D . P T 1
O12S O 0.840(4) 0.496(6) 0.492(4) 0.11(4) Uiso 0.125 1 d . . P U 2
C12S C 0.868(2) 0.511(9) 0.467(5) 0.12(6) Uiso 0.125 1 d . . P U 2
O13S O 0.769(2) 0.4589(15) 0.508(2) 0.14(2) Uiso 0.25 1 d D . P V 1
C13S C 0.816(2) 0.482(3) 0.510(2) 0.072(18) Uiso 0.25 1 d D . P V 1
O14S O 0.723(3) 0.422(5) 0.596(3) 0.17(4) Uiso 0.25 1 d D . P W 2
C14S C 0.673(3) 0.448(6) 0.576(4) 0.13(4) Uiso 0.25 1 d D . P W 2
O15S O 0.6706(17) 0.401(3) 0.5648(15) 0.077(13) Uiso 0.25 1 d D . P X 1
C15S C 0.707(3) 0.437(4) 0.602(2) 0.08(2) Uiso 0.25 1 d D . P X 1
O16S O 0.3526(18) 0.222(2) 0.1617(16) 0.084(13) Uiso 0.25 1 d D . P Y 1
C16S C 0.305(3) 0.254(6) 0.139(5) 0.18(5) Uiso 0.25 1 d D . P Y 1
O17S O 0.466(3) 0.231(4) 0.236(3) 0.12(2) Uiso 0.25 1 d . . P Z 1
C17S C 0.512(4) 0.242(5) 0.222(4) 0.12(3) Uiso 0.25 1 d . . P Z 1
O18S O 0.450(2) 0.228(3) 0.212(2) 0.11(2) Uiso 0.25 1 d . . P A 2
C18S C 0.500000 0.255(3) 0.250000 0.079(15) Uiso 0.5 2 d S . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.152(12) . ?
Re1 C2 2.130(12) . ?
Re1 C3 2.144(12) . ?
Re1 C4 2.132(13) . ?
Re1 C5 2.165(13) . ?
Re1 C6 2.146(12) . ?
Re1 C7 2.082(17) . ?
Re1 C8 2.115(17) . ?
Re2 C9 2.130(11) . ?
Re2 C10 2.124(13) . ?
Re2 C11 2.128(13) 2_655 ?
Re2 C12 2.132(12) . ?
Re2 C13 2.131(12) . ?
Re2 C14 2.129(12) . ?
Re2 C15 2.127(14) . ?
Re2 C16 2.107(16) . ?
Re3 C17 2.161(10) 2_655 ?
Re3 C18 2.135(11) . ?
Re3 C19 2.113(12) 2_655 ?
Re3 C20 2.132(11) . ?
Re3 C21 2.140(13) . ?
Re3 C22 2.134(14) . ?
Re3 C23 2.142(12) . ?
Re3 C24 2.114(13) . ?
Fe1 N1 1.981(9) . ?
Fe1 N1 1.981(9) 2_655 ?
Fe1 N9 2.004(9) . ?
Fe1 N9 2.004(9) 2_655 ?
Fe1 N17 1.979(8) 2_655 ?
Fe1 N17 1.979(8) . ?
Fe2 O1M 2.119(9) . ?
Fe2 O2M 2.145(10) . ?
Fe2 O3M 2.097(8) . ?
Fe2 N11 2.119(11) . ?
Fe2 N12 2.119(10) . ?
Fe2 N18 2.121(10) . ?
Fe3 O4M 2.144(9) . ?
Fe3 O5M 2.118(10) . ?
Fe3 O6M 2.120(8) . ?
Fe3 N5 2.149(11) . ?
Fe3 N13 2.121(11) . ?
Fe3 N21 2.099(10) . ?
Fe4 O7M 2.149(9) . ?
Fe4 O8M 2.114(8) . ?
Fe4 O9M 2.123(11) . ?
Fe4 N4 2.114(11) . ?
Fe4 N10 2.146(12) . ?
Fe4 N19 2.119(10) . ?
Fe5 O10M 2.120(8) . ?
Fe5 O11M 2.137(8) . ?
Fe5 O12M 2.131(9) . ?
Fe5 N2 2.131(10) . ?
Fe5 N3 2.137(11) 2_655 ?
Fe5 N20 2.142(10) . ?
O1M H1M 0.856(10) . ?
O1M C1M 1.43(2) . ?
O2M H2M 0.856(10) . ?
O2M C2M 1.49(2) . ?
O3M H3M 0.855(10) . ?
O3M C3M 1.417(16) . ?
O4M H4M 0.852(10) . ?
O4M H4MA 0.851(10) . ?
O4M C4M 1.385(16) . ?
O4M C4N 1.398(19) . ?
O5M H5M 0.855(10) . ?
O5M C5M 1.38(3) . ?
O6M H6M 0.852(9) . ?
O6M C6M 1.392(16) . ?
O7M H7M 0.862(10) . ?
O7M H7MA 0.861(11) . ?
O7M C7M 1.396(17) . ?
O7M C7N 1.412(17) . ?
O8M H8M 0.855(10) . ?
O8M C8M 1.429(17) . ?
O9M H9M 0.856(10) . ?
O9M C9M 1.49(2) . ?
O10M H10M 0.855(10) . ?
O10M C10M 1.444(17) . ?
O11M H11M 0.853(10) . ?
O11M C11M 1.394(16) . ?
O12M H12A 0.851(10) . ?
O12M H12M 0.851(10) . ?
O12M C12M 1.406(18) . ?
O12M C12N 1.390(17) . ?
N1 C1 1.147(13) . ?
N2 C2 1.141(13) . ?
N3 C3 1.133(14) . ?
N4 C4 1.140(14) . ?
N5 C5 1.111(14) . ?
N6 C6 1.131(15) . ?
N7 C7 1.14(2) . ?
N8 C8 1.15(2) . ?
N9 C9 1.148(12) . ?
N10 C10 1.133(15) . ?
N11 C11 1.152(14) . ?
N12 C12 1.131(14) . ?
N13 C13 1.142(14) . ?
N14 C14 1.125(15) . ?
N15 C15 1.157(19) . ?
N16 C16 1.141(19) . ?
N17 C17 1.128(12) . ?
N18 C18 1.128(13) . ?
N19 C19 1.158(13) . ?
N20 C20 1.148(13) . ?
N21 C21 1.145(14) . ?
N22 C22 1.130(17) . ?
N23 C23 1.139(15) . ?
N24 C24 1.141(16) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M H1MC 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 H4MB 0.9700 . ?
C4M H4MC 0.9700 . ?
C4M H4MD 0.9700 . ?
C5M H5MA 0.9700 . ?
C5M H5MB 0.9700 . ?
C5M H5MC 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 H12B 0.9700 . ?
C12M H12C 0.9700 . ?
C12M H12D 0.9700 . ?
C4N H4NA 0.9700 . ?
C4N H4NB 0.9700 . ?
C4N H4NC 0.9700 . ?
C7N H7NA 0.9700 . ?
C7N H7NB 0.9700 . ?
C7N H7NC 0.9700 . ?
C12N H12E 0.9700 . ?
C12N H12F 0.9700 . ?
C12N H12G 0.9700 . ?
O1S C1S 1.26(5) . ?
O2S C2S 1.378(19) . ?
O3S C3S 1.40(2) . ?
O4S C4S 1.40(2) . ?
O5S C5S 1.40(2) . ?
O5S C16S 1.45(7) 4 ?
C5S C16S 1.11(12) 4 ?
O6S C6S 1.42(7) . ?
O7S C7S 1.40(2) . ?
O8S C8S 1.40(2) . ?
O9S C9S 1.39(2) . ?
O10S C10S 1.40(2) . ?
O11S C11S 1.40(2) . ?
O12S C12S 1.41(2) . ?
O13S C13S 1.393(14) . ?
O14S C14S 1.40(2) . ?
O15S C15S 1.40(2) . ?
O16S C16S 1.40(2) . ?
O17S O17S 1.81(15) 2_655 ?
O17S C17S 1.25(10) 2_655 ?
O17S C17S 1.61(11) . ?
O18S C18S 1.56(7) . ?

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 74.5(4) . . ?
C2 Re1 C1 73.7(4) . . ?
C2 Re1 C3 87.7(4) . . ?
C2 Re1 C4 146.0(4) . . ?
C2 Re1 C5 96.0(4) . . ?
C2 Re1 C6 74.0(4) . . ?
C3 Re1 C1 74.5(4) . . ?
C3 Re1 C5 146.2(4) . . ?
C3 Re1 C6 140.3(4) . . ?
C4 Re1 C1 73.4(4) . . ?
C4 Re1 C3 75.4(4) . . ?
C4 Re1 C5 83.4(4) . . ?
C4 Re1 C6 136.2(4) . . ?
C6 Re1 C1 129.9(4) . . ?
C6 Re1 C5 72.0(5) . . ?
C7 Re1 C1 136.8(5) . . ?
C7 Re1 C2 81.8(6) . . ?
C7 Re1 C3 69.4(5) . . ?
C7 Re1 C4 117.7(6) . . ?
C7 Re1 C5 144.3(5) . . ?
C7 Re1 C6 73.2(6) . . ?
C7 Re1 C8 75.2(7) . . ?
C8 Re1 C1 140.2(5) . . ?
C8 Re1 C2 144.7(5) . . ?
C8 Re1 C3 108.1(7) . . ?
C8 Re1 C4 69.3(6) . . ?
C8 Re1 C5 87.9(7) . . ?
C8 Re1 C6 74.0(6) . . ?
C9 Re2 C12 72.7(4) . . ?
C9 Re2 C13 74.6(4) . . ?
C10 Re2 C9 72.2(4) . . ?
C10 Re2 C11 93.3(5) . 2_655 ?
C10 Re2 C12 144.9(4) . . ?
C10 Re2 C13 92.6(5) . . ?
C10 Re2 C14 75.7(5) . . ?
C10 Re2 C15 76.6(6) . . ?
C11 Re2 C9 75.3(4) 2_655 . ?
C11 Re2 C12 76.1(4) 2_655 . ?
C11 Re2 C13 145.7(4) 2_655 . ?
C11 Re2 C14 142.7(4) 2_655 . ?
C13 Re2 C12 79.7(4) . . ?
C14 Re2 C9 131.2(4) . . ?
C14 Re2 C12 131.5(4) . . ?
C14 Re2 C13 71.2(4) . . ?
C15 Re2 C9 132.6(5) . . ?
C15 Re2 C11 71.8(5) . 2_655 ?
C15 Re2 C12 128.5(6) . . ?
C15 Re2 C13 142.2(5) . . ?
C15 Re2 C14 71.0(5) . . ?
C16 Re2 C9 141.9(5) . . ?
C16 Re2 C10 145.8(5) . . ?
C16 Re2 C11 98.0(7) . 2_655 ?
C16 Re2 C12 69.3(5) . . ?
C16 Re2 C13 95.7(7) . . ?
C16 Re2 C14 75.8(6) . . ?
C16 Re2 C15 76.5(8) . . ?
C18 Re3 C17 72.2(4) . 2_655 ?
C18 Re3 C21 85.4(4) . . ?
C18 Re3 C23 73.7(4) . . ?
C19 Re3 C17 75.4(4) 2_655 2_655 ?
C19 Re3 C18 99.9(4) 2_655 . ?
C19 Re3 C20 78.2(4) 2_655 . ?
C19 Re3 C21 146.9(4) 2_655 . ?
C19 Re3 C22 142.7(5) 2_655 . ?
C19 Re3 C23 71.8(4) 2_655 . ?
C19 Re3 C24 88.4(5) 2_655 . ?
C20 Re3 C17 72.7(4) . 2_655 ?
C20 Re3 C18 144.2(4) . . ?
C20 Re3 C21 78.8(4) . . ?
C20 Re3 C22 124.1(5) . . ?
C20 Re3 C23 136.0(4) . . ?
C21 Re3 C17 75.3(4) . 2_655 ?
C21 Re3 C23 139.9(4) . . ?
C22 Re3 C17 136.3(4) . 2_655 ?
C22 Re3 C18 78.7(5) . . ?
C22 Re3 C21 70.4(5) . . ?
C22 Re3 C23 72.1(5) . . ?
C23 Re3 C17 126.8(4) . 2_655 ?
C24 Re3 C17 142.4(4) . 2_655 ?
C24 Re3 C18 144.9(4) . . ?
C24 Re3 C20 70.9(4) . . ?
C24 Re3 C21 106.0(5) . . ?
C24 Re3 C22 74.5(5) . . ?
C24 Re3 C23 76.8(5) . . ?
N1 Fe1 N1 88.6(5) . 2_655 ?
N1 Fe1 N9 175.5(3) 2_655 . ?
N1 Fe1 N9 89.6(3) 2_655 2_655 ?
N1 Fe1 N9 175.5(3) . 2_655 ?
N1 Fe1 N9 89.6(3) . . ?
N9 Fe1 N9 92.6(5) . 2_655 ?
N17 Fe1 N1 93.1(3) . . ?
N17 Fe1 N1 89.0(3) . 2_655 ?
N17 Fe1 N1 89.0(3) 2_655 . ?
N17 Fe1 N1 93.1(3) 2_655 2_655 ?
N17 Fe1 N9 91.0(3) . 2_655 ?
N17 Fe1 N9 87.0(3) . . ?
N17 Fe1 N9 91.0(3) 2_655 . ?
N17 Fe1 N9 87.0(3) 2_655 2_655 ?
N17 Fe1 N17 177.1(5) 2_655 . ?
O1M Fe2 O2M 87.5(4) . . ?
O1M Fe2 N11 91.6(4) . . ?
O1M Fe2 N12 91.7(4) . . ?
O1M Fe2 N18 175.9(4) . . ?
O3M Fe2 O1M 85.9(4) . . ?
O3M Fe2 O2M 89.3(4) . . ?
O3M Fe2 N11 88.5(4) . . ?
O3M Fe2 N12 176.9(4) . . ?
O3M Fe2 N18 91.1(4) . . ?
N11 Fe2 O2M 177.6(4) . . ?
N11 Fe2 N18 91.0(4) . . ?
N12 Fe2 O2M 88.7(4) . . ?
N12 Fe2 N11 93.5(4) . . ?
N12 Fe2 N18 91.3(4) . . ?
N18 Fe2 O2M 89.8(4) . . ?
O4M Fe3 N5 92.8(4) . . ?
O5M Fe3 O4M 86.3(4) . . ?
O5M Fe3 O6M 86.0(5) . . ?
O5M Fe3 N5 177.2(5) . . ?
O5M Fe3 N13 89.0(4) . . ?
O6M Fe3 O4M 85.8(4) . . ?
O6M Fe3 N5 91.3(4) . . ?
O6M Fe3 N13 91.6(4) . . ?
N13 Fe3 O4M 174.8(4) . . ?
N13 Fe3 N5 91.9(4) . . ?
N21 Fe3 O4M 88.5(4) . . ?
N21 Fe3 O5M 92.0(5) . . ?
N21 Fe3 O6M 174.1(4) . . ?
N21 Fe3 N5 90.6(4) . . ?
N21 Fe3 N13 93.9(4) . . ?
O8M Fe4 O7M 87.5(4) . . ?
O8M Fe4 O9M 89.2(4) . . ?
O8M Fe4 N4 177.1(4) . . ?
O8M Fe4 N10 91.4(4) . . ?
O8M Fe4 N19 90.0(4) . . ?
O9M Fe4 O7M 85.5(4) . . ?
O9M Fe4 N10 177.4(5) . . ?
N4 Fe4 O7M 89.9(4) . . ?
N4 Fe4 O9M 89.2(4) . . ?
N4 Fe4 N10 90.1(4) . . ?
N4 Fe4 N19 92.5(4) . . ?
N10 Fe4 O7M 92.0(4) . . ?
N19 Fe4 O7M 176.7(4) . . ?
N19 Fe4 O9M 92.2(4) . . ?
N19 Fe4 N10 90.3(4) . . ?
O10M Fe5 O11M 87.8(4) . . ?
O10M Fe5 O12M 88.1(4) . . ?
O10M Fe5 N2 179.6(4) . . ?
O10M Fe5 N3 91.1(4) . 2_655 ?
O10M Fe5 N20 89.3(4) . . ?
O11M Fe5 N3 175.4(4) . 2_655 ?
O11M Fe5 N20 88.3(4) . . ?
O12M Fe5 O11M 86.4(4) . . ?
O12M Fe5 N2 92.0(4) . . ?
O12M Fe5 N3 89.1(4) . 2_655 ?
O12M Fe5 N20 174.2(4) . . ?
N2 Fe5 O11M 91.8(3) . . ?
N2 Fe5 N3 89.2(4) . 2_655 ?
N2 Fe5 N20 90.6(4) . . ?
N3 Fe5 N20 96.1(4) 2_655 . ?
Fe2 O1M H1M 124(2) . . ?
C1M O1M Fe2 124.5(11) . . ?
C1M O1M H1M 108(2) . . ?
Fe2 O2M H2M 127(2) . . ?
C2M O2M Fe2 122.2(10) . . ?
C2M O2M H2M 107(2) . . ?
Fe2 O3M H3M 124.1(18) . . ?
C3M O3M Fe2 126.4(8) . . ?
C3M O3M H3M 109.4(18) . . ?
Fe3 O4M H4M 122(2) . . ?
Fe3 O4M H4MA 124(2) . . ?
C4M O4M Fe3 128.4(16) . . ?
C4M O4M H4M 108(2) . . ?
C4N O4M Fe3 125(2) . . ?
C4N O4M H4MA 109(2) . . ?
Fe3 O5M H5M 117(2) . . ?
C5M O5M Fe3 131.9(13) . . ?
C5M O5M H5M 109(3) . . ?
Fe3 O6M H6M 123.1(18) . . ?
C6M O6M Fe3 128.4(8) . . ?
C6M O6M H6M 108.5(18) . . ?
Fe4 O7M H7M 128(2) . . ?
Fe4 O7M H7MA 129(2) . . ?
C7M O7M Fe4 123.3(19) . . ?
C7M O7M H7M 109(2) . . ?
C7N O7M Fe4 122.3(13) . . ?
C7N O7M H7MA 108(2) . . ?
Fe4 O8M H8M 124.3(18) . . ?
C8M O8M Fe4 126.4(8) . . ?
C8M O8M H8M 109.1(19) . . ?
Fe4 O9M H9M 132(3) . . ?
C9M O9M Fe4 116.1(12) . . ?
C9M O9M H9M 105(3) . . ?
Fe5 O10M H10M 123(2) . . ?
C10M O10M Fe5 126.8(9) . . ?
C10M O10M H10M 109(2) . . ?
Fe5 O11M H11M 123.5(18) . . ?
C11M O11M Fe5 126.8(8) . . ?
C11M O11M H11M 109.5(18) . . ?
Fe5 O12M H12A 117.2(19) . . ?
Fe5 O12M H12M 122(2) . . ?
C12M O12M Fe5 127.8(17) . . ?
C12M O12M H12M 109(2) . . ?
C12N O12M Fe5 133.5(16) . . ?
C12N O12M H12A 109(2) . . ?
C1 N1 Fe1 179.4(9) . . ?
C2 N2 Fe5 170.2(10) . . ?
C3 N3 Fe5 174.0(10) . 2_655 ?
C4 N4 Fe4 178.2(11) . . ?
C5 N5 Fe3 170.2(10) . . ?
C9 N9 Fe1 174.0(8) . . ?
C10 N10 Fe4 174.0(11) . . ?
C11 N11 Fe2 172.8(10) . . ?
C12 N12 Fe2 177.0(10) . . ?
C13 N13 Fe3 172.0(10) . . ?
C17 N17 Fe1 176.9(8) . . ?
C18 N18 Fe2 173.1(10) . . ?
C19 N19 Fe4 166.7(10) . . ?
C20 N20 Fe5 174.3(9) . . ?
C21 N21 Fe3 174.0(11) . . ?
N1 C1 Re1 178.2(9) . . ?
N2 C2 Re1 177.4(10) . . ?
N3 C3 Re1 178.4(10) . . ?
N4 C4 Re1 179.0(12) . . ?
N5 C5 Re1 178.2(11) . . ?
N6 C6 Re1 178.1(13) . . ?
N7 C7 Re1 174(2) . . ?
N8 C8 Re1 175(2) . . ?
N9 C9 Re2 176.2(9) . . ?
N10 C10 Re2 176.1(11) . . ?
N11 C11 Re2 178.1(10) . 2_655 ?
N12 C12 Re2 178.4(10) . . ?
N13 C13 Re2 176.9(10) . . ?
N14 C14 Re2 178.6(13) . . ?
N15 C15 Re2 178(2) . . ?
N16 C16 Re2 176(2) . . ?
N17 C17 Re3 176.8(9) . 2_655 ?
N18 C18 Re3 177.4(9) . . ?
N19 C19 Re3 177.7(9) . 2_655 ?
N20 C20 Re3 176.6(10) . . ?
N21 C21 Re3 175.6(11) . . ?
N22 C22 Re3 178.9(15) . . ?
N23 C23 Re3 178.5(11) . . ?
N24 C24 Re3 177.7(16) . . ?
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 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 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 . . ?
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 . . ?
C5S O5S C16S 46(5) . 4 ?
C16S C5S O5S 70(5) 4 . ?
C5S C16S O5S 65(4) 4_545 4_545 ?
C5S C16S O16S 124(10) 4_545 . ?
O16S C16S O5S 159(10) . 4_545 ?
C17S O17S O17S 60(6) 2_655 2_655 ?
C17S O17S O17S 42(4) . 2_655 ?
C17S O17S C17S 100(8) 2_655 . ?
O17S C17S O17S 78(8) 2_655 . ?
O18S C18S O18S 140(6) 2_655 . ?

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
O7M H7M O13S 0.862(10) 2.58(2) 3.309(19) 143(4) . 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
C17S O17S C17S O17S 19(12) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2HT
_database_code_depnum_ccdc_archive 'CCDC 2032193'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_2HT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     161.15 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_2HT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.3 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered
,however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT430_2HT                 
;
PROBLEM: Short Inter D...A Contact  O1S      ..N24      .       2.74 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is consequence of hydrogen atoms 
lack in intercluster methanol molecules.
;
_vrf_PLAT910_2HT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.783(2)
_cell_length_b                   19.2494(15)
_cell_length_c                   32.457(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.169(2)
_cell_angle_gamma                90
_cell_volume                     16407(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    240
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.325
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      240
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11467
_reflns_number_total             14496
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.066
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3LT
_database_code_depnum_ccdc_archive 'CCDC 2032194'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_3LT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     161.23 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_3LT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.1 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT315_3LT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C12S Check 
RESPONSE: In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT420_3LT                 
;
PROBLEM: D-H Without Acceptor       O9M      --H9M      .     Please Check 
RESPONSE: The O9M(H9M,H9MA)-(C9M, C9N) coordinating methanol is disordered
and were modeled in 2 parts. For O9M-H9MA acceptor were successfully found
while in case of O9M-H9M there is no appropriate acceptor. There is 
also no additional space and electron density peaks nearby O9M-(C9M,C9N) 
molecule, where missing MeOH molecule (predicted acceptor) could be found. 
;
_vrf_PLAT430_3LT                 
;
PROBLEM: Short Inter D...A Contact  O4S      ..N8       .       2.75 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is consequence of hydrogen atoms 
lack in intercluster methanol molecules.
;
_vrf_PLAT601_3LT                 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        164 Ang**3
RESPONSE: Intercluster solvent molecules were modeled based on electron
density. No more MeOH reasonable positions were found, leaving relatively
small accessible voids.
;
_vrf_PLAT910_3LT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.6800(14)
_cell_length_b                   18.9812(10)
_cell_length_c                   32.211(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.1560(10)
_cell_angle_gamma                90
_cell_volume                     15999.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.284
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11089
_reflns_number_total             14136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.578
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.060
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4RT
_database_code_depnum_ccdc_archive 'CCDC 2032199'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_4RT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      48.39 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_4RT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT315_4RT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C10S Check 
RESPONSE: In order to handle with analysis of series hydrogen
atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_4RT                 
;
PROBLEM: Short Inter D...A Contact  O10S     ..N24      .       2.76 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_4RT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re2 W4, 12(C H3 O H)'
_chemical_formula_sum            'C84 H144 Fe9 N48 O36 Re2 W4'
_chemical_formula_weight         4012.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.691(4)
_cell_length_b                   19.556(2)
_cell_length_c                   32.720(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.535(3)
_cell_angle_gamma                90
_cell_volume                     16831(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    4.971
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.5360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29118
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11133
_reflns_number_total             14762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         14762
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.042
_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)+(0.0498P)²+287.2676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_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
2. Shared sites
{W2, Re2}
{W3, Re3}
{W1, Re1}
3. Restrained distances
 C5M-O5M
 1.4 with sigma of 0.02
 C12M-O12M
 1.4 with sigma of 0.02
 C7N-O7M
 1.4 with sigma of 0.02
 O7M-C7M
 1.4 with sigma of 0.02
 O8M-C8M
 1.4 with sigma of 0.02
 C5S-O5S
 1.4 with sigma of 0.02
 C3S-O3S
 1.4 with sigma of 0.02
 O4S-C4S
 1.4 with sigma of 0.02
 C8S-O8S
 1.4 with sigma of 0.02
 O9S-C9S
 1.4 with sigma of 0.02
 C2S-O2S
 1.4 with sigma of 0.02
 C1S-O1SB
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 O12S-C12S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 C7S-O7S
 1.4 with sigma of 0.02
 O1SA-C1S
 1.4 with sigma of 0.02
 O11S-C11S
 1.4 with sigma of 0.02
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O12M-H12M
 0.85 with sigma of 0.01
 O7M-H7M
 0.85 with sigma of 0.01
 O7M-H7MA
 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
 O6M-H6M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O9S-H12M
 -2.1 with sigma of 0.02
 O1M-C1M
 1.4 with sigma of 0.02
 O3M-C3M
 1.4 with sigma of 0.02
 O3M-H3M
 0.85 with sigma of 0.01
 H1M-O1M
 0.85 with sigma of 0.02
 O4M-H4M
 0.85 with sigma of 0.01
 O4M-C4M
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 O5M-C5M
 1.42 with sigma of 0.01
 O5M-H5M
 0.85 with sigma of 0.01
 C10M-H10M
 1.889228 with sigma of 0.02
 Fe5-H10M
 2.693964 with sigma of 0.02
 C11M-H11M
 1.904553 with sigma of 0.02
 Fe5-H11M
 2.760742 with sigma of 0.02
 C12M-H12M
 1.878034 with sigma of 0.02
 Fe5-H12M
 2.710991 with sigma of 0.02
 C7M-H7M
 1.864628 with sigma of 0.02
 Fe4-H7M
 2.718756 with sigma of 0.02
 C7N-H7MA
 1.876659 with sigma of 0.02
 Fe4-H7MA
 2.758287 with sigma of 0.02
 C8M-H8M
 1.902509 with sigma of 0.02
 Fe4-H8M
 2.735877 with sigma of 0.02
 C9M-H9M
 1.869255 with sigma of 0.02
 Fe4-H9M
 2.714406 with sigma of 0.02
 C6M-H6M
 1.867177 with sigma of 0.02
 Fe3-H6M
 2.676747 with sigma of 0.02
 C2M-H2M
 1.872199 with sigma of 0.02
 Fe2-H2M
 2.714712 with sigma of 0.02
 C3M-H3M
 1.8931 with sigma of 0.02
 Fe2-H3M
 2.677457 with sigma of 0.02
 Fe2-H1M
 2.677457 with sigma of 0.02
 C1M-H1M
 1.8931 with sigma of 0.02
 Fe3-H4M
 2.715437 with sigma of 0.02
 C4M-H4M
 1.846946 with sigma of 0.02
 Fe3-H5M
 2.657539 with sigma of 0.02
 C5M-H5M
 1.867952 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C12M \\sim O12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C1M \\sim O1M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C4M \\sim O4M: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3A
C5M \\sim O5M: within 3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 3A
Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(N8) \\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(C14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C7N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C7M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N14) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(W2) = Uanis(Re2)
Uanis(W3) = Uanis(Re3)
Uanis(W1) = Uanis(Re1)
5. Others
 Fixed Sof: W1(0.66667) W2(0.66667) W3(0.66667) H7M(0.5) H7MA(0.5) C7M(0.5)
 H7MB(0.5) H7MC(0.5) H7MD(0.5) C7N(0.5) H7NA(0.5) H7NB(0.5) H7NC(0.5) O5S(0.75)
 C5S(0.75) O3S(0.25) O4S(0.5) C3S(0.25) C4S(0.5) O8S(0.5) C8S(0.5) O9S(0.25)
 C9S(0.25) O2S(0.5) C2S(0.5) C1S(0.5) O1SB(0.25) O13S(0.25) C13S(0.25)
 O12S(0.25) C12S(0.25) O6S(0.5) C6S(0.5) O7S(0.5) C7S(0.5) O1SA(0.25)
 O11S(0.25) C11S(0.25) Re2(0.33333) Re3(0.33333) Re1(0.33333)
6.a Idealised Me refined as rotating group:
 C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), C6M(H6MA,H6MB,H6MC), C8M(H8MA,H8MB,
 H8MC), C9M(H9MA,H9MB,H9MC), C10M(H10A,H10B,H10C), C11M(H11A,H11B,H11C),
 C1M(H1MA,H1MB,H1MC), C7M(H7MB,H7MC,H7MD), C7N(H7NA,H7NB,H7NC), C5M(H5MA,H5MB,
 H5MC), C4M(H4MA,H4MB,H4MC), C12M(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.57866(2) 0.16622(2) 0.38104(2) 0.02925(11) Uani 0.6667 1 d . . P A 1
W2 W 0.56023(2) 0.54810(2) 0.37409(2) 0.02637(10) Uani 0.6667 1 d . . P B 1
W3 W 0.67824(2) 0.33956(2) 0.23434(2) 0.02325(10) Uani 0.6667 1 d . . P C 1
Fe1 Fe 0.500000 0.35104(8) 0.250000 0.0185(4) Uani 1 2 d S T P . .
Fe2 Fe 0.37140(5) 0.60415(7) 0.25390(4) 0.0291(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47084(5) 0.34833(7) 0.43041(4) 0.0330(3) Uani 1 1 d D . . . .
Fe4 Fe 0.71452(5) 0.36915(8) 0.40743(4) 0.0335(3) Uani 1 1 d D . . . .
Fe5 Fe 0.39350(5) 0.08494(7) 0.26512(5) 0.0321(3) Uani 1 1 d D . . . .
O1M O 0.3857(4) 0.7102(4) 0.2503(4) 0.079(3) Uani 1 1 d D U . . .
O2M O 0.3464(3) 0.6357(4) 0.3047(3) 0.053(2) Uani 1 1 d D . . . .
H2M H 0.321(3) 0.662(5) 0.2994(13) 0.079 Uiso 1 1 d D U . . .
O3M O 0.2957(3) 0.6183(5) 0.2083(2) 0.052(2) Uani 1 1 d D . . . .
H3M H 0.2881(9) 0.631(6) 0.1814(12) 0.079 Uiso 1 1 d D U . . .
O4M O 0.4292(4) 0.2742(5) 0.4499(4) 0.085(3) Uani 1 1 d D U . . .
H4M H 0.415(4) 0.283(3) 0.468(3) 0.127 Uiso 1 1 d D U . . .
O5M O 0.4304(3) 0.4197(5) 0.4530(3) 0.066(2) Uani 1 1 d D U . . .
H5M H 0.4015(19) 0.4075(16) 0.453(3) 0.100 Uiso 1 1 d D U . . .
O6M O 0.5235(3) 0.3457(5) 0.4979(2) 0.054(2) Uani 1 1 d D . . . .
H6M H 0.5145(16) 0.356(7) 0.5191(6) 0.081 Uiso 1 1 d D U . . .
O7M O 0.7303(4) 0.3756(5) 0.4768(3) 0.068(3) Uani 1 1 d D . . . .
H7M H 0.757(3) 0.392(9) 0.4965(13) 0.102 Uiso 0.5 1 d D U P D 1
H7MA H 0.728(7) 0.4101(17) 0.4919(19) 0.102 Uiso 0.5 1 d D U P E 2
O8M O 0.7624(3) 0.4561(5) 0.4194(3) 0.070(3) Uani 1 1 d D . . . .
H8M H 0.791(3) 0.463(4) 0.441(3) 0.105 Uiso 1 1 d D U . . .
O9M O 0.7802(3) 0.3054(4) 0.4272(2) 0.053(2) Uani 1 1 d D . . . .
H9M H 0.804(2) 0.305(4) 0.4532(14) 0.079 Uiso 1 1 d D U . . .
O10M O 0.3206(3) 0.0493(4) 0.2235(3) 0.057(2) Uani 1 1 d D . . . .
H10M H 0.308(2) 0.011(3) 0.227(3) 0.085 Uiso 1 1 d D U . . .
O11M O 0.3777(4) 0.0495(5) 0.3202(3) 0.070(3) Uani 1 1 d D . . . .
H11M H 0.361(5) 0.014(4) 0.321(2) 0.105 Uiso 1 1 d D U . . .
O12M O 0.4190(4) -0.0162(5) 0.2611(3) 0.082(3) Uani 1 1 d D U . . .
H12M H 0.405(4) -0.042(4) 0.239(3) 0.123 Uiso 1 1 d D U . . .
N1 N 0.4718(3) 0.2793(4) 0.1983(3) 0.0322(18) Uani 1 1 d . . . . .
N2 N 0.4676(3) 0.1135(5) 0.3108(3) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.5957(3) 0.1126(5) 0.2934(3) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.6663(3) 0.2816(6) 0.3978(3) 0.052(3) Uani 1 1 d . . . . .
N5 N 0.5102(3) 0.2696(5) 0.4135(3) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.6399(4) 0.1844(6) 0.4893(3) 0.063(3) Uani 1 1 d . . . . .
N7 N 0.5395(8) 0.0385(10) 0.4236(6) 0.165(8) Uani 1 1 d . U . . .
N8 N 0.6767(8) 0.0672(12) 0.4142(6) 0.168(8) Uani 1 1 d . U . . .
N9 N 0.5210(3) 0.4282(4) 0.2985(3) 0.0315(18) Uani 1 1 d . . . . .
N10 N 0.6518(3) 0.4375(5) 0.3945(3) 0.051(3) Uani 1 1 d . . . . .
N11 N 0.6067(3) 0.5837(5) 0.3000(3) 0.042(2) Uani 1 1 d . . . . .
N12 N 0.4473(3) 0.5916(5) 0.3018(3) 0.039(2) Uani 1 1 d . . . . .
N13 N 0.5146(3) 0.4261(5) 0.4165(3) 0.042(2) Uani 1 1 d . . . . .
N14 N 0.6505(7) 0.5800(10) 0.4703(6) 0.139(6) Uani 1 1 d . U . . .
N15 N 0.5745(7) 0.7122(7) 0.3701(6) 0.115(6) Uani 1 1 d . . . . .
N16 N 0.5046(5) 0.6191(6) 0.4337(4) 0.071(3) Uani 1 1 d . . . . .
N17 N 0.5715(3) 0.3465(4) 0.2474(3) 0.0316(18) Uani 1 1 d . . . . .
N19 N 0.7075(3) 0.3647(5) 0.3400(3) 0.039(2) Uani 1 1 d . . . . .
N20 N 0.3632(3) 0.1830(5) 0.2697(3) 0.046(2) Uani 1 1 d . . . . .
N21 N 0.4122(3) 0.3550(5) 0.3657(3) 0.044(2) Uani 1 1 d . . . . .
N18 N 0.3532(3) 0.5000(5) 0.2626(3) 0.041(2) Uani 1 1 d . . . . .
N22 N 0.7716(4) 0.4370(6) 0.2375(5) 0.086(4) Uani 1 1 d . . . . .
N23 N 0.7774(3) 0.2445(5) 0.2897(3) 0.054(3) Uani 1 1 d . . . . .
N24 N 0.7157(5) 0.2732(8) 0.1613(4) 0.090(4) Uani 1 1 d . . . . .
C1 C 0.4535(3) 0.2412(5) 0.1701(3) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.5067(3) 0.1308(5) 0.3366(3) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.5906(4) 0.1302(5) 0.3246(3) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.6361(4) 0.2410(6) 0.3916(3) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.5333(4) 0.2317(5) 0.4025(3) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.6183(4) 0.1777(6) 0.4525(3) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.5546(7) 0.0827(9) 0.4087(5) 0.093(5) Uani 1 1 d . U . . .
C8 C 0.6418(7) 0.1010(9) 0.4020(5) 0.098(6) Uani 1 1 d . U . . .
C9 C 0.5340(3) 0.4702(5) 0.3239(3) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.6200(4) 0.4760(5) 0.3882(3) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.5917(3) 0.5723(5) 0.3263(3) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.4875(4) 0.5774(5) 0.3269(3) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.5311(4) 0.4685(5) 0.4022(3) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.6187(6) 0.5692(8) 0.4360(5) 0.090(5) Uani 1 1 d . U . . .
C15 C 0.5689(6) 0.6553(6) 0.3717(5) 0.061(4) Uani 1 1 d . . . . .
C16 C 0.5234(4) 0.5947(6) 0.4131(4) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.6094(3) 0.3423(5) 0.2431(3) 0.026(2) Uani 1 1 d . . . . .
C19 C 0.6988(3) 0.3574(5) 0.3037(3) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.3493(3) 0.2385(5) 0.2688(3) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.3796(4) 0.3517(5) 0.3308(3) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.3428(3) 0.4451(5) 0.2651(3) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.7389(4) 0.4028(5) 0.2367(4) 0.047(3) Uani 1 1 d . . . . .
C23 C 0.7433(3) 0.2788(5) 0.2701(3) 0.032(2) Uani 1 1 d . . . . .
C24 C 0.7028(4) 0.2958(7) 0.1862(4) 0.048(3) Uani 1 1 d . . . . .
C2M C 0.3628(6) 0.6114(10) 0.3485(4) 0.098(6) Uani 1 1 d D . . . .
H2MA H 0.366616 0.562633 0.348703 0.147 Uiso 1 1 calc R U . . .
H2MB H 0.338229 0.623074 0.360439 0.147 Uiso 1 1 calc R U . . .
H2MC H 0.394925 0.631930 0.366505 0.147 Uiso 1 1 calc R U . . .
C3M C 0.2509(4) 0.5967(7) 0.2129(5) 0.066(4) Uani 1 1 d D . . . .
H3MA H 0.233049 0.564481 0.189813 0.100 Uiso 1 1 calc R U . . .
H3MB H 0.229506 0.635623 0.210471 0.100 Uiso 1 1 calc R U . . .
H3MC H 0.259720 0.575573 0.241482 0.100 Uiso 1 1 calc R U . . .
C6M C 0.5736(6) 0.3231(10) 0.5160(5) 0.115(7) Uani 1 1 d D U . . .
H6MA H 0.590998 0.340155 0.498381 0.173 Uiso 1 1 calc R U . . .
H6MB H 0.574209 0.274049 0.516005 0.173 Uiso 1 1 calc R U . . .
H6MC H 0.590141 0.339623 0.545986 0.173 Uiso 1 1 calc R U . . .
C8M C 0.7523(10) 0.5120(10) 0.3886(7) 0.170(12) Uani 1 1 d D . . . .
H8MA H 0.718841 0.507075 0.365533 0.256 Uiso 1 1 calc R U . . .
H8MB H 0.776933 0.511921 0.375575 0.256 Uiso 1 1 calc R U . . .
H8MC H 0.754386 0.554356 0.404064 0.256 Uiso 1 1 calc R U . . .
C9M C 0.7883(6) 0.2508(8) 0.4031(4) 0.079(5) Uani 1 1 d D . . . .
H9MA H 0.756143 0.233045 0.382859 0.118 Uiso 1 1 calc R U . . .
H9MB H 0.807015 0.215424 0.423299 0.118 Uiso 1 1 calc R U . . .
H9MC H 0.807297 0.266508 0.386474 0.118 Uiso 1 1 calc R U . . .
C10M C 0.2849(6) 0.0828(9) 0.1856(5) 0.093(5) Uani 1 1 d D . . . .
H10A H 0.275807 0.053264 0.160123 0.140 Uiso 1 1 calc R U . . .
H10B H 0.299558 0.124107 0.180196 0.140 Uiso 1 1 calc R U . . .
H10C H 0.255023 0.093634 0.190717 0.140 Uiso 1 1 calc R U . . .
C11M C 0.3903(7) 0.0881(10) 0.3602(6) 0.111(7) Uani 1 1 d D . . . .
H11A H 0.394116 0.135361 0.354268 0.167 Uiso 1 1 calc R U . . .
H11B H 0.421551 0.071342 0.382450 0.167 Uiso 1 1 calc R U . . .
H11C H 0.363600 0.083501 0.370657 0.167 Uiso 1 1 calc R U . . .
C1M C 0.3571(8) 0.7610(10) 0.2220(8) 0.160(8) Uani 1 1 d D U . . .
H1MA H 0.372032 0.772918 0.201408 0.240 Uiso 1 1 calc R U . . .
H1MB H 0.356234 0.800528 0.239026 0.240 Uiso 1 1 calc R U . . .
H1MC H 0.323053 0.744695 0.205718 0.240 Uiso 1 1 calc R U . . .
C7M C 0.6939(11) 0.371(2) 0.4956(11) 0.100(11) Uani 0.5 1 d D U P F 1
H7MB H 0.686680 0.415790 0.503454 0.150 Uiso 0.5 1 calc R U P F 1
H7MC H 0.707059 0.342872 0.521897 0.150 Uiso 0.5 1 calc R U P F 1
H7MD H 0.663260 0.350837 0.474420 0.150 Uiso 0.5 1 calc R U P F 1
C7N C 0.7319(15) 0.3156(14) 0.5015(12) 0.116(13) Uani 0.5 1 d D U P F 2
H7NA H 0.703844 0.286563 0.484695 0.175 Uiso 0.5 1 calc R U P F 2
H7NB H 0.729789 0.327859 0.529153 0.175 Uiso 0.5 1 calc R U P F 2
H7NC H 0.763255 0.291854 0.507575 0.175 Uiso 0.5 1 calc R U P F 2
C5M C 0.4321(9) 0.4916(6) 0.4550(9) 0.152(8) Uani 1 1 d D U . . .
H5MA H 0.466309 0.506252 0.472385 0.228 Uiso 1 1 calc R U . . .
H5MB H 0.410135 0.507779 0.468695 0.228 Uiso 1 1 calc R U . . .
H5MC H 0.421061 0.509944 0.425438 0.228 Uiso 1 1 calc R U . . .
C4M C 0.4068(8) 0.2166(9) 0.4261(7) 0.140(6) Uani 1 1 d D U . . .
H4MA H 0.401457 0.222662 0.395462 0.210 Uiso 1 1 calc R U . . .
H4MB H 0.374660 0.208945 0.428082 0.210 Uiso 1 1 calc R U . . .
H4MC H 0.428500 0.177848 0.438180 0.210 Uiso 1 1 calc R U . . .
C12M C 0.4639(7) -0.0471(11) 0.2913(7) 0.154(8) Uani 1 1 d D U . . .
H12A H 0.491892 -0.034202 0.283913 0.232 Uiso 1 1 calc R U . . .
H12B H 0.460069 -0.095892 0.289552 0.232 Uiso 1 1 calc R U . . .
H12C H 0.470398 -0.032206 0.321058 0.232 Uiso 1 1 calc R U . . .
O10S O 0.7614(5) 0.1788(8) 0.1264(5) 0.128(5) Uiso 1 1 d D . . . .
C10S C 0.7889(9) 0.2019(14) 0.1014(8) 0.160(10) Uiso 1 1 d D . . . .
O5S O 0.3864(7) -0.0793(10) 0.3533(6) 0.128(6) Uiso 0.75 1 d D . P . .
C5S C 0.3435(12) -0.103(2) 0.3580(13) 0.176(15) Uiso 0.75 1 d D . P . .
O3S O 0.500000 0.745(2) 0.250000 0.124(13) Uiso 0.5 2 d DS . P . .
O4S O 0.5683(19) 0.862(3) 0.3604(18) 0.23(2) Uiso 0.5 1 d D . P G 1
C3S C 0.482(2) 0.761(3) 0.2829(16) 0.082(18) Uiso 0.25 1 d D . P . .
C4S C 0.557(4) 0.873(6) 0.398(3) 0.37(6) Uiso 0.5 1 d D . P G 1
O8S O 0.3937(13) -0.082(2) 0.1879(15) 0.152(13) Uiso 0.5 1 d D . P H 1
C8S C 0.3420(14) -0.086(3) 0.1586(17) 0.139(16) Uiso 0.5 1 d D . P H 1
O9S O 0.384(4) -0.071(5) 0.162(3) 0.18(4) Uiso 0.25 1 d D . P I 2
C9S C 0.371(4) -0.091(5) 0.197(3) 0.11(3) Uiso 0.25 1 d D . P I 2
O2S O 0.3303(11) 0.4036(16) 0.4364(10) 0.132(10) Uiso 0.5 1 d D . P J 1
C2S C 0.2914(14) 0.434(2) 0.4013(12) 0.121(14) Uiso 0.5 1 d D . P J 1
C1S C 0.344(2) 0.246(3) 0.508(2) 0.18(2) Uiso 0.5 1 d D . P . .
O1SB O 0.357(2) 0.288(3) 0.4794(19) 0.14(2) Uiso 0.25 1 d D . P K 2
O13S O 0.741(2) -0.004(3) 0.4836(19) 0.120(18) Uiso 0.25 1 d D . P L 1
C13S C 0.706(4) -0.055(5) 0.482(4) 0.14(4) Uiso 0.25 1 d D . P L 1
O12S O 0.730(3) -0.055(4) 0.496(3) 0.18(4) Uiso 0.25 1 d D . P M 2
C12S C 0.694(2) -0.009(3) 0.498(2) 0.082(18) Uiso 0.25 1 d D . P M 2
O6S O 0.4684(17) -0.067(2) 0.4395(16) 0.212(18) Uiso 0.5 1 d D . P . .
C6S C 0.480(3) -0.106(4) 0.479(2) 0.27(4) Uiso 0.5 1 d D . P . .
O7S O 0.4179(18) -0.215(3) 0.3239(16) 0.24(2) Uiso 0.5 1 d D . P . .
C7S C 0.452(2) -0.233(3) 0.3669(17) 0.18(2) Uiso 0.5 1 d D . P . .
O1SA O 0.3942(18) 0.264(3) 0.5178(19) 0.127(19) Uiso 0.25 1 d D . P K 1
O11S O 0.633(3) 0.020(4) 0.535(2) 0.17(3) Uiso 0.25 1 d D . P N 1
C11S C 0.650(3) -0.011(4) 0.505(2) 0.10(2) Uiso 0.25 1 d D . P N 1
H1M H 0.4179(15) 0.724(3) 0.263(5) 0.3(2) Uiso 1 1 d D . . . .
Re2 Re 0.56023(2) 0.54810(2) 0.37409(2) 0.02637(10) Uani 0.3333 1 d . . P B 2
Re3 Re 0.67824(2) 0.33956(2) 0.23434(2) 0.02325(10) Uani 0.3333 1 d . . P C 2
Re1 Re 0.57866(2) 0.16622(2) 0.38104(2) 0.02925(11) Uani 0.3333 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 C1 2.138(10) 2_655 ?
W1 C2 2.111(9) . ?
W1 C3 2.129(11) . ?
W1 C4 2.126(11) . ?
W1 C5 2.135(11) . ?
W1 C6 2.165(10) . ?
W1 C7 2.112(16) . ?
W1 C8 2.094(14) . ?
W2 C9 2.144(10) . ?
W2 C10 2.123(10) . ?
W2 C11 2.146(10) . ?
W2 C12 2.121(9) . ?
W2 C13 2.141(10) . ?
W2 C14 2.092(12) . ?
W2 C15 2.116(12) . ?
W2 C16 2.158(11) . ?
W3 C17 2.107(9) . ?
W3 C19 2.132(10) . ?
W3 C20 2.116(10) 2_655 ?
W3 C21 2.129(10) 2_655 ?
W3 C18 2.152(10) 2_655 ?
W3 C22 2.111(10) . ?
W3 C23 2.127(9) . ?
W3 C24 2.144(11) . ?
Fe1 N1 2.095(8) . ?
Fe1 N1 2.095(8) 2_655 ?
Fe1 N9 2.096(8) 2_655 ?
Fe1 N9 2.096(8) . ?
Fe1 N17 2.088(7) 2_655 ?
Fe1 N17 2.088(7) . ?
Fe2 O1M 2.127(9) . ?
Fe2 O2M 2.146(7) . ?
Fe2 O3M 2.104(7) . ?
Fe2 N11 2.135(9) 2_655 ?
Fe2 N12 2.128(9) . ?
Fe2 N18 2.150(9) . ?
Fe3 O4M 2.133(9) . ?
Fe3 O5M 2.128(8) . ?
Fe3 O6M 2.122(7) . ?
Fe3 N5 2.110(9) . ?
Fe3 N13 2.133(9) . ?
Fe3 N21 2.118(9) . ?
Fe4 O7M 2.132(8) . ?
Fe4 O8M 2.121(8) . ?
Fe4 O9M 2.134(7) . ?
Fe4 N4 2.143(10) . ?
Fe4 N10 2.142(9) . ?
Fe4 N19 2.136(9) . ?
Fe5 O10M 2.108(7) . ?
Fe5 O11M 2.142(8) . ?
Fe5 O12M 2.130(9) . ?
Fe5 N2 2.128(9) . ?
Fe5 N3 2.129(9) 2_655 ?
Fe5 N20 2.136(10) . ?
O1M C1M 1.383(15) . ?
O1M H1M 0.890(19) . ?
O2M H2M 0.853(9) . ?
O2M C2M 1.403(14) . ?
O3M H3M 0.854(10) . ?
O3M C3M 1.417(11) . ?
O4M H4M 0.856(10) . ?
O4M C4M 1.375(14) . ?
O5M H5M 0.856(10) . ?
O5M C5M 1.408(8) . ?
O6M H6M 0.853(9) . ?
O6M C6M 1.390(16) . ?
O7M H7M 0.852(10) . ?
O7M H7MA 0.853(10) . ?
O7M C7M 1.412(17) . ?
O7M C7N 1.415(18) . ?
O8M H8M 0.853(10) . ?
O8M C8M 1.437(14) . ?
O9M H9M 0.853(9) . ?
O9M C9M 1.401(14) . ?
O10M H10M 0.854(9) . ?
O10M C10M 1.415(15) . ?
O11M H11M 0.855(10) . ?
O11M C11M 1.425(17) . ?
O12M H12M 0.854(10) . ?
O12M C12M 1.409(14) . ?
N1 C1 1.138(12) . ?
N2 C2 1.155(12) . ?
N3 C3 1.139(12) . ?
N4 C4 1.133(13) . ?
N5 C5 1.144(12) . ?
N6 C6 1.122(13) . ?
N7 C7 1.16(2) . ?
N8 C8 1.132(19) . ?
N9 C9 1.121(12) . ?
N10 C10 1.138(12) . ?
N11 C11 1.128(12) . ?
N12 C12 1.151(12) . ?
N13 C13 1.144(12) . ?
N14 C14 1.148(19) . ?
N15 C15 1.128(16) . ?
N16 C16 1.125(13) . ?
N17 C17 1.154(11) . ?
N19 C19 1.123(12) . ?
N20 C20 1.151(13) . ?
N21 C21 1.153(13) . ?
N18 C18 1.126(12) . ?
N22 C22 1.144(13) . ?
N23 C23 1.147(12) . ?
N24 C24 1.112(14) . ?
C2 Re1 2.111(9) . ?
C3 Re1 2.129(11) . ?
C4 Re1 2.126(11) . ?
C5 Re1 2.135(11) . ?
C6 Re1 2.165(10) . ?
C7 Re1 2.112(16) . ?
C8 Re1 2.094(14) . ?
C9 Re2 2.144(10) . ?
C10 Re2 2.123(10) . ?
C11 Re2 2.146(9) . ?
C12 Re2 2.121(10) . ?
C13 Re2 2.141(10) . ?
C14 Re2 2.092(12) . ?
C15 Re2 2.116(12) . ?
C16 Re2 2.158(11) . ?
C17 Re3 2.107(9) . ?
C19 Re3 2.132(10) . ?
C22 Re3 2.111(10) . ?
C23 Re3 2.127(9) . ?
C24 Re3 2.144(11) . ?
C2M H2MA 0.9600 . ?
C2M H2MB 0.9600 . ?
C2M H2MC 0.9600 . ?
C3M H3MA 0.9600 . ?
C3M H3MB 0.9600 . ?
C3M H3MC 0.9600 . ?
C6M H6MA 0.9600 . ?
C6M H6MB 0.9600 . ?
C6M H6MC 0.9600 . ?
C8M H8MA 0.9600 . ?
C8M H8MB 0.9600 . ?
C8M H8MC 0.9600 . ?
C9M H9MA 0.9600 . ?
C9M H9MB 0.9600 . ?
C9M H9MC 0.9600 . ?
C10M H10A 0.9600 . ?
C10M H10B 0.9600 . ?
C10M H10C 0.9600 . ?
C11M H11A 0.9600 . ?
C11M H11B 0.9600 . ?
C11M H11C 0.9600 . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C7M H7MB 0.9600 . ?
C7M H7MC 0.9600 . ?
C7M H7MD 0.9600 . ?
C7N H7NA 0.9600 . ?
C7N H7NB 0.9600 . ?
C7N H7NC 0.9600 . ?
C5M H5MA 0.9600 . ?
C5M H5MB 0.9600 . ?
C5M H5MC 0.9600 . ?
C4M H4MA 0.9600 . ?
C4M H4MB 0.9600 . ?
C4M H4MC 0.9600 . ?
C12M H12A 0.9600 . ?
C12M H12B 0.9600 . ?
C12M H12C 0.9600 . ?
O10S C10S 1.417(16) . ?
O5S C5S 1.381(18) . ?
O3S C3S 1.39(2) . ?
O3S C3S 1.39(2) 2_655 ?
O4S C4S 1.40(2) . ?
O8S C8S 1.411(19) . ?
O9S C9S 1.39(2) . ?
O2S C2S 1.373(19) . ?
C1S O1SB 1.40(2) . ?
C1S O1SA 1.39(2) . ?
O13S C13S 1.40(2) . ?
O12S C12S 1.40(2) . ?
O6S C6S 1.41(2) . ?
O7S C7S 1.40(2) . ?
O11S C11S 1.39(2) . ?

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 W1 C6 130.6(4) 2_655 . ?
C2 W1 C1 71.8(3) . 2_655 ?
C2 W1 C3 75.3(4) . . ?
C2 W1 C4 145.0(4) . . ?
C2 W1 C5 82.3(4) . . ?
C2 W1 C6 136.5(4) . . ?
C2 W1 C7 69.1(5) . . ?
C3 W1 C1 73.5(4) . 2_655 ?
C3 W1 C5 144.5(4) . . ?
C3 W1 C6 140.7(4) . . ?
C4 W1 C1 73.8(4) . 2_655 ?
C4 W1 C3 89.2(4) . . ?
C4 W1 C5 94.0(4) . . ?
C4 W1 C6 73.4(4) . . ?
C5 W1 C1 73.5(3) . 2_655 ?
C5 W1 C6 73.1(4) . . ?
C7 W1 C1 138.8(5) . 2_655 ?
C7 W1 C3 108.0(6) . . ?
C7 W1 C4 145.8(5) . . ?
C7 W1 C5 88.7(6) . . ?
C7 W1 C6 74.9(5) . . ?
C8 W1 C1 136.2(5) . 2_655 ?
C8 W1 C2 120.4(6) . . ?
C8 W1 C3 70.5(5) . . ?
C8 W1 C4 81.5(7) . . ?
C8 W1 C5 145.0(5) . . ?
C8 W1 C6 72.3(5) . . ?
C8 W1 C7 77.1(8) . . ?
C9 W2 C11 73.7(3) . . ?
C9 W2 C16 130.5(4) . . ?
C10 W2 C9 72.6(3) . . ?
C10 W2 C11 76.5(4) . . ?
C10 W2 C13 81.0(4) . . ?
C10 W2 C16 134.1(4) . . ?
C11 W2 C16 141.7(4) . . ?
C12 W2 C9 72.1(3) . . ?
C12 W2 C10 144.3(3) . . ?
C12 W2 C11 89.3(3) . . ?
C12 W2 C13 94.1(4) . . ?
C12 W2 C16 75.2(4) . . ?
C13 W2 C9 74.7(3) . . ?
C13 W2 C11 145.4(3) . . ?
C13 W2 C16 71.7(4) . . ?
C14 W2 C9 141.5(5) . . ?
C14 W2 C10 69.9(5) . . ?
C14 W2 C11 104.7(6) . . ?
C14 W2 C12 145.8(5) . . ?
C14 W2 C13 91.5(6) . . ?
C14 W2 C15 77.2(6) . . ?
C14 W2 C16 74.6(5) . . ?
C15 W2 C9 133.3(4) . . ?
C15 W2 C10 124.7(5) . . ?
C15 W2 C11 70.5(4) . . ?
C15 W2 C12 78.5(5) . . ?
C15 W2 C13 143.9(4) . . ?
C15 W2 C16 72.2(4) . . ?
C17 W3 C19 74.2(3) . . ?
C17 W3 C20 71.2(3) . 2_655 ?
C17 W3 C21 74.6(3) . 2_655 ?
C17 W3 C18 72.2(3) . 2_655 ?
C17 W3 C22 141.7(4) . . ?
C17 W3 C23 127.2(4) . . ?
C17 W3 C24 135.3(4) . . ?
C19 W3 C18 78.1(4) . 2_655 ?
C19 W3 C24 144.5(4) . . ?
C20 W3 C19 98.3(4) 2_655 . ?
C20 W3 C21 85.9(4) 2_655 2_655 ?
C20 W3 C18 142.8(3) 2_655 2_655 ?
C20 W3 C23 74.5(4) 2_655 . ?
C20 W3 C24 79.4(4) 2_655 . ?
C21 W3 C19 145.2(3) 2_655 . ?
C21 W3 C18 78.0(4) 2_655 2_655 ?
C21 W3 C24 70.3(4) 2_655 . ?
C22 W3 C19 89.6(4) . . ?
C22 W3 C20 146.6(4) . 2_655 ?
C22 W3 C21 105.8(4) . 2_655 ?
C22 W3 C18 70.6(4) . 2_655 ?
C22 W3 C23 77.1(4) . . ?
C22 W3 C24 75.7(5) . . ?
C23 W3 C19 72.4(3) . . ?
C23 W3 C21 140.9(4) . 2_655 ?
C23 W3 C18 135.9(4) . 2_655 ?
C23 W3 C24 72.9(4) . . ?
C24 W3 C18 124.4(4) . 2_655 ?
N1 Fe1 N1 95.9(4) 2_655 . ?
N1 Fe1 N9 88.3(3) . 2_655 ?
N1 Fe1 N9 88.3(3) 2_655 . ?
N1 Fe1 N9 174.0(3) 2_655 2_655 ?
N1 Fe1 N9 174.0(3) . . ?
N9 Fe1 N9 87.9(4) 2_655 . ?
N17 Fe1 N1 86.3(3) 2_655 . ?
N17 Fe1 N1 86.3(3) . 2_655 ?
N17 Fe1 N1 90.5(3) 2_655 2_655 ?
N17 Fe1 N1 90.5(3) . . ?
N17 Fe1 N9 89.4(3) . 2_655 ?
N17 Fe1 N9 94.0(3) 2_655 2_655 ?
N17 Fe1 N9 94.0(3) . . ?
N17 Fe1 N9 89.4(3) 2_655 . ?
N17 Fe1 N17 175.2(4) 2_655 . ?
O1M Fe2 O2M 83.9(4) . . ?
O1M Fe2 N11 90.6(4) . 2_655 ?
O1M Fe2 N12 89.4(4) . . ?
O1M Fe2 N18 173.6(4) . . ?
O2M Fe2 N18 89.8(3) . . ?
O3M Fe2 O1M 90.0(4) . . ?
O3M Fe2 O2M 86.7(3) . . ?
O3M Fe2 N11 90.0(3) . 2_655 ?
O3M Fe2 N12 178.0(3) . . ?
O3M Fe2 N18 88.9(3) . . ?
N11 Fe2 O2M 173.5(3) 2_655 . ?
N11 Fe2 N18 95.7(3) 2_655 . ?
N12 Fe2 O2M 91.3(3) . . ?
N12 Fe2 N11 92.0(3) . 2_655 ?
N12 Fe2 N18 91.4(3) . . ?
O4M Fe3 N13 175.1(4) . . ?
O5M Fe3 O4M 83.9(4) . . ?
O5M Fe3 N13 93.2(4) . . ?
O6M Fe3 O4M 85.5(4) . . ?
O6M Fe3 O5M 85.1(3) . . ?
O6M Fe3 N13 90.3(3) . . ?
N5 Fe3 O4M 90.3(4) . . ?
N5 Fe3 O5M 173.3(4) . . ?
N5 Fe3 O6M 91.3(3) . . ?
N5 Fe3 N13 92.5(4) . . ?
N5 Fe3 N21 94.4(3) . . ?
N21 Fe3 O4M 91.4(4) . . ?
N21 Fe3 O5M 88.9(4) . . ?
N21 Fe3 O6M 173.5(3) . . ?
N21 Fe3 N13 92.5(3) . . ?
O7M Fe4 O9M 85.7(3) . . ?
O7M Fe4 N4 93.1(4) . . ?
O7M Fe4 N10 88.8(4) . . ?
O7M Fe4 N19 173.6(3) . . ?
O8M Fe4 O7M 84.8(4) . . ?
O8M Fe4 O9M 89.1(4) . . ?
O8M Fe4 N4 177.9(4) . . ?
O8M Fe4 N10 88.1(4) . . ?
O8M Fe4 N19 90.6(4) . . ?
O9M Fe4 N4 91.0(4) . . ?
O9M Fe4 N10 174.1(3) . . ?
O9M Fe4 N19 89.8(3) . . ?
N10 Fe4 N4 91.6(4) . . ?
N19 Fe4 N4 91.5(4) . . ?
N19 Fe4 N10 95.5(3) . . ?
O10M Fe5 O11M 87.0(4) . . ?
O10M Fe5 O12M 86.0(4) . . ?
O10M Fe5 N2 175.0(3) . . ?
O10M Fe5 N3 88.1(3) . 2_655 ?
O10M Fe5 N20 90.9(3) . . ?
O12M Fe5 O11M 86.8(4) . . ?
O12M Fe5 N20 175.8(4) . . ?
N2 Fe5 O11M 89.0(4) . . ?
N2 Fe5 O12M 90.9(4) . . ?
N2 Fe5 N3 95.8(3) . 2_655 ?
N2 Fe5 N20 92.1(3) . . ?
N3 Fe5 O11M 174.4(4) 2_655 . ?
N3 Fe5 O12M 90.2(4) 2_655 . ?
N3 Fe5 N20 92.6(4) 2_655 . ?
N20 Fe5 O11M 90.2(4) . . ?
Fe2 O1M H1M 117(2) . . ?
C1M O1M Fe2 131.4(12) . . ?
C1M O1M H1M 108(2) . . ?
Fe2 O2M H2M 122.6(17) . . ?
C2M O2M Fe2 127.9(7) . . ?
C2M O2M H2M 109.0(18) . . ?
Fe2 O3M H3M 122.3(18) . . ?
C3M O3M Fe2 127.5(7) . . ?
C3M O3M H3M 109.0(18) . . ?
Fe3 O4M H4M 124(2) . . ?
C4M O4M Fe3 125.3(11) . . ?
C4M O4M H4M 108(2) . . ?
Fe3 O5M H5M 117.9(19) . . ?
C5M O5M Fe3 131.2(10) . . ?
C5M O5M H5M 107.1(19) . . ?
Fe3 O6M H6M 121.2(17) . . ?
C6M O6M Fe3 129.5(8) . . ?
C6M O6M H6M 109.1(18) . . ?
Fe4 O7M H7M 125(2) . . ?
Fe4 O7M H7MA 129(2) . . ?
C7M O7M Fe4 125.6(16) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 120.4(18) . . ?
C7N O7M H7MA 109(2) . . ?
Fe4 O8M H8M 127.5(18) . . ?
C8M O8M Fe4 123.1(10) . . ?
C8M O8M H8M 109.2(18) . . ?
Fe4 O9M H9M 124.0(18) . . ?
C9M O9M Fe4 126.9(7) . . ?
C9M O9M H9M 108.5(18) . . ?
Fe5 O10M H10M 123.8(18) . . ?
C10M O10M Fe5 126.7(8) . . ?
C10M O10M H10M 109.5(17) . . ?
Fe5 O11M H11M 127.3(19) . . ?
C11M O11M Fe5 122.7(9) . . ?
C11M O11M H11M 109.8(19) . . ?
Fe5 O12M H12M 124.0(19) . . ?
C12M O12M Fe5 126.6(11) . . ?
C12M O12M H12M 109.0(19) . . ?
C1 N1 Fe1 175.8(8) . . ?
C2 N2 Fe5 176.6(9) . . ?
C3 N3 Fe5 176.9(9) . 2_655 ?
C4 N4 Fe4 171.6(10) . . ?
C5 N5 Fe3 173.3(9) . . ?
C9 N9 Fe1 176.9(8) . . ?
C10 N10 Fe4 177.1(10) . . ?
C11 N11 Fe2 175.1(8) . 2_655 ?
C12 N12 Fe2 172.7(9) . . ?
C13 N13 Fe3 168.4(9) . . ?
C17 N17 Fe1 175.3(8) . . ?
C19 N19 Fe4 171.4(9) . . ?
C20 N20 Fe5 172.0(9) . . ?
C21 N21 Fe3 173.2(9) . . ?
C18 N18 Fe2 176.8(9) . . ?
N1 C1 W1 177.5(9) . 2_655 ?
N2 C2 W1 176.6(9) . . ?
N2 C2 Re1 176.6(9) . . ?
N3 C3 W1 177.5(9) . . ?
N3 C3 Re1 177.5(9) . . ?
N4 C4 W1 178.5(11) . . ?
N4 C4 Re1 178.5(11) . . ?
N5 C5 W1 176.6(9) . . ?
N5 C5 Re1 176.6(9) . . ?
N6 C6 W1 178.2(11) . . ?
N6 C6 Re1 178.2(11) . . ?
N7 C7 W1 177(2) . . ?
N7 C7 Re1 177(2) . . ?
N8 C8 W1 178(2) . . ?
N8 C8 Re1 178(2) . . ?
N9 C9 W2 178.1(9) . . ?
N9 C9 Re2 178.1(9) . . ?
N10 C10 W2 178.0(9) . . ?
N10 C10 Re2 178.0(9) . . ?
N11 C11 W2 177.3(9) . . ?
N11 C11 Re2 177.3(9) . . ?
N12 C12 W2 177.7(9) . . ?
N12 C12 Re2 177.7(9) . . ?
N13 C13 W2 178.5(10) . . ?
N13 C13 Re2 178.5(10) . . ?
N14 C14 W2 179(2) . . ?
N14 C14 Re2 179(2) . . ?
N15 C15 W2 178.1(13) . . ?
N15 C15 Re2 178.1(13) . . ?
N16 C16 W2 179.5(12) . . ?
N16 C16 Re2 179.5(12) . . ?
N17 C17 W3 177.2(8) . . ?
N17 C17 Re3 177.2(8) . . ?
N19 C19 W3 176.5(9) . . ?
N19 C19 Re3 176.5(9) . . ?
N20 C20 W3 178.4(10) . 2_655 ?
N21 C21 W3 176.1(9) . 2_655 ?
N18 C18 W3 176.6(9) . 2_655 ?
N22 C22 W3 179.3(13) . . ?
N22 C22 Re3 179.3(13) . . ?
N23 C23 W3 177.7(10) . . ?
N23 C23 Re3 177.7(10) . . ?
N24 C24 W3 179.7(14) . . ?
N24 C24 Re3 179.7(14) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C3S O3S C3S 155(7) . 2_655 ?
C9 Re2 C11 73.7(3) . . ?
C9 Re2 C16 130.5(4) . . ?
C10 Re2 C9 72.6(3) . . ?
C10 Re2 C11 76.5(4) . . ?
C10 Re2 C13 81.0(4) . . ?
C10 Re2 C16 134.1(4) . . ?
C11 Re2 C16 141.7(4) . . ?
C12 Re2 C9 72.1(3) . . ?
C12 Re2 C10 144.3(3) . . ?
C12 Re2 C11 89.3(3) . . ?
C12 Re2 C13 94.1(4) . . ?
C12 Re2 C16 75.2(4) . . ?
C13 Re2 C9 74.7(3) . . ?
C13 Re2 C11 145.4(3) . . ?
C13 Re2 C16 71.7(4) . . ?
C14 Re2 C9 141.5(5) . . ?
C14 Re2 C10 69.9(5) . . ?
C14 Re2 C11 104.7(6) . . ?
C14 Re2 C12 145.8(5) . . ?
C14 Re2 C13 91.5(6) . . ?
C14 Re2 C15 77.2(6) . . ?
C14 Re2 C16 74.6(5) . . ?
C15 Re2 C9 133.3(4) . . ?
C15 Re2 C10 124.7(5) . . ?
C15 Re2 C11 70.5(4) . . ?
C15 Re2 C12 78.5(5) . . ?
C15 Re2 C13 143.9(4) . . ?
C15 Re2 C16 72.2(4) . . ?
C17 Re3 C19 74.2(3) . . ?
C17 Re3 C20 71.2(3) . 2_655 ?
C17 Re3 C21 74.6(3) . 2_655 ?
C17 Re3 C18 72.2(3) . 2_655 ?
C17 Re3 C22 141.7(4) . . ?
C17 Re3 C23 127.2(4) . . ?
C17 Re3 C24 135.3(4) . . ?
C19 Re3 C18 78.1(4) . 2_655 ?
C19 Re3 C24 144.5(4) . . ?
C20 Re3 C19 98.3(4) 2_655 . ?
C20 Re3 C21 85.9(4) 2_655 2_655 ?
C20 Re3 C18 142.8(3) 2_655 2_655 ?
C20 Re3 C23 74.5(4) 2_655 . ?
C20 Re3 C24 79.4(4) 2_655 . ?
C21 Re3 C19 145.2(3) 2_655 . ?
C21 Re3 C18 78.0(4) 2_655 2_655 ?
C21 Re3 C24 70.3(4) 2_655 . ?
C22 Re3 C19 89.6(4) . . ?
C22 Re3 C20 146.6(4) . 2_655 ?
C22 Re3 C21 105.8(4) . 2_655 ?
C22 Re3 C18 70.6(4) . 2_655 ?
C22 Re3 C23 77.1(4) . . ?
C22 Re3 C24 75.7(5) . . ?
C23 Re3 C19 72.4(3) . . ?
C23 Re3 C21 140.9(4) . 2_655 ?
C23 Re3 C18 135.9(4) . 2_655 ?
C23 Re3 C24 72.9(4) . . ?
C24 Re3 C18 124.4(4) . 2_655 ?
C1 Re1 C6 130.6(4) 2_655 . ?
C2 Re1 C1 71.8(3) . 2_655 ?
C2 Re1 C3 75.3(4) . . ?
C2 Re1 C4 145.0(4) . . ?
C2 Re1 C5 82.3(4) . . ?
C2 Re1 C6 136.5(4) . . ?
C2 Re1 C7 69.1(5) . . ?
C3 Re1 C1 73.5(4) . 2_655 ?
C3 Re1 C5 144.5(4) . . ?
C3 Re1 C6 140.7(4) . . ?
C4 Re1 C1 73.8(4) . 2_655 ?
C4 Re1 C3 89.2(4) . . ?
C4 Re1 C5 94.0(4) . . ?
C4 Re1 C6 73.4(4) . . ?
C5 Re1 C1 73.5(3) . 2_655 ?
C5 Re1 C6 73.1(4) . . ?
C7 Re1 C1 138.8(5) . 2_655 ?
C7 Re1 C3 108.0(6) . . ?
C7 Re1 C4 145.8(5) . . ?
C7 Re1 C5 88.7(6) . . ?
C7 Re1 C6 74.9(5) . . ?
C8 Re1 C1 136.2(5) . 2_655 ?
C8 Re1 C2 120.4(6) . . ?
C8 Re1 C3 70.5(5) . . ?
C8 Re1 C4 81.5(7) . . ?
C8 Re1 C5 145.0(5) . . ?
C8 Re1 C6 72.3(5) . . ?
C8 Re1 C7 77.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5LT
_database_code_depnum_ccdc_archive 'CCDC 2032200'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_5LT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      60.51 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_5LT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
some of CN ligands were modeled by 2 parts, however there is still few
ligands where modeling with parts did not provide better result.
;
_vrf_PLAT315_5LT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C3S Check 
RESPONSE: In order to handle with analysis of series hydrogen
atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_5LT                 
;
PROBLEM: Short Inter D...A Contact  O3S      ..N22      .       2.69 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_5LT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re1 W5, 15(C H3 O H)'
_chemical_formula_sum            'C87 H156 Fe9 N48 O39 Re W5'
_chemical_formula_weight         4106.69
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.5946(8)
_cell_length_b                   19.2126(5)
_cell_length_c                   32.3269(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.4990(10)
_cell_angle_gamma                90
_cell_volume                     16286.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1042 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.7394. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8020
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0328
_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            75376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12033
_reflns_number_total             14387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         14387
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+199.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_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
2. Shared sites
{Re1, W1}
{Re2, W2}
{Re3, W3}
3. Restrained distances
 O7M-C7M
 1.4 with sigma of 0.02
 C13S-O13S
 1.4 with sigma of 0.02
 O4M-H4M
 0.85 with sigma of 0.01
 O4M-H4MA
 0.85 with sigma of 0.01
 C7N-O7M
 1.4 with sigma of 0.02
 C5S-O5S
 1.4 with sigma of 0.02
 C9S-O9S
 1.4 with sigma of 0.02
 O1SB-C1S
 1.4 with sigma of 0.02
 H4MA-O13S_$1
 2 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 O14S-C14S
 1.4 with sigma of 0.02
 C2S-O2S
 1.4 with sigma of 0.02
 C8S-O8S
 1.4 with sigma of 0.02
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O6M-H6M
 0.85 with sigma of 0.01
 O8M-H8M
 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
 O9M-H9M
 0.85 with sigma of 0.01
 C7S-O7S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 C5O-O5M
 1.4 with sigma of 0.02
 C5N-O5M
 1.4 with sigma of 0.02
 O16S-C16S
 1.4 with sigma of 0.02
 O1SA-C1S
 1.4 with sigma of 0.02
 O5M-H5MB
 0.87 with sigma of 0.01
 C12M-O12M
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 H12M-O12M
 0.85 with sigma of 0.02
 H5MA-O5M
 0.85 with sigma of 0.02
 H5M-O5M
 0.85 with sigma of 0.02
 O4S-C4S
 1.4 with sigma of 0.02
 C15S-O15S
 1.4 with sigma of 0.02
 C5M-O5M
 1.4 with sigma of 0.02
 C15A-Re2
 2.13 with sigma of 0.02
 Re2-C15B
 2.13 with sigma of 0.02
 C16A-Re2
 2.13 with sigma of 0.02
 C16B-Re2
 2.13 with sigma of 0.02
 C4M-H4M
 1.850555 with sigma of 0.02
 Fe3-H4M
 2.703835 with sigma of 0.02
 C4N-H4MA
 1.918357 with sigma of 0.02
 Fe3-H4MA
 2.741848 with sigma of 0.02
 C3M-H3M
 1.912633 with sigma of 0.02
 Fe2-H3M
 2.687356 with sigma of 0.02
 C2M-H2M
 1.891219 with sigma of 0.02
 Fe2-H2M
 2.742154 with sigma of 0.02
 C1M-H1M
 1.90549 with sigma of 0.02
 Fe2-H1M
 2.702069 with sigma of 0.02
 C10M-H10M
 1.89647 with sigma of 0.02
 Fe5-H10M
 2.680846 with sigma of 0.02
 C11M-H11M
 1.880003 with sigma of 0.02
 Fe5-H11M
 2.711672 with sigma of 0.02
 C6M-H6M
 1.870243 with sigma of 0.02
 Fe3-H6M
 2.661203 with sigma of 0.02
 C8M-H8M
 1.881713 with sigma of 0.02
 Fe4-H8M
 2.692691 with sigma of 0.02
 C7N-H7MA
 1.898861 with sigma of 0.02
 Fe4-H7MA
 2.752477 with sigma of 0.02
 C7M-H7M
 1.898284 with sigma of 0.02
 Fe4-H7M
 2.788086 with sigma of 0.02
 C9M-H9M
 1.924594 with sigma of 0.02
 Fe4-H9M
 2.767234 with sigma of 0.02
 C5O-H5MB
 1.904549 with sigma of 0.02
 Fe3-H5MB
 2.764044 with sigma of 0.02
 H12M-Fe5
 2.67 with sigma of 0.04
 O2S-H12M
 1.87 with sigma of 0.04
 H5MA-C5N
 1.87 with sigma of 0.04
 H5MA-Fe3
 2.67 with sigma of 0.04
 H5M-Fe3
 2.67 with sigma of 0.04
 H12M-C12M
 1.87 with sigma of 0.04
 H12C-H12M
 2 with sigma of 0.04
 C5M-H5M
 1.87 with sigma of 0.04
4. Rigid bond restraints
 O4M, C4N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O6M \\sim C6M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O12M \\sim C12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C15B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C5M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(Re2) = Uanis(W2)
Uanis(Re3) = Uanis(W3)
Uanis(Re1) = Uanis(W1)
6. Others
 Fixed Sof: Re1(0.16667) Re2(0.16667) Re3(0.16667) W1(0.83333) W2(0.83333)
 W3(0.83333) H4M(0.5) H4MA(0.5) H5MB(0.3) H7M(0.5) H7MA(0.5) N15A(0.6)
 N16A(0.6) N15B(0.4) N16B(0.4) C15A(0.6) C16A(0.6) C15B(0.4) C16B(0.4) C4M(0.5)
 H4MB(0.5) H4MC(0.5) H4MD(0.5) C5M(0.3) H5MC(0.3) H5MD(0.3) H5ME(0.3) C7M(0.5)
 H7MB(0.5) H7MC(0.5) H7MD(0.5) C4N(0.5) H4NA(0.5) H4NB(0.5) H4NC(0.5) C5N(0.4)
 H5NA(0.4) H5NB(0.4) H5NC(0.4) C7N(0.5) H7NA(0.5) H7NB(0.5) H7NC(0.5) C5O(0.3)
 H5OA(0.3) H5OB(0.3) H5OC(0.3) O2S(0.5) C2S(0.5) O4S(0.25) C4S(0.25) O6S(0.5)
 C6S(0.5) O7S(0.5) C7S(0.5) O8S(0.5) C8S(0.5) O9S(0.5) C9S(0.5) O10S(0.25)
 C10S(0.25) H5M(0.3) H5MA(0.4) O11S(0.5) C11S(0.5) O12S(0.25) C12S(0.25)
 O13S(0.25) C13S(0.25) O14S(0.5) C14S(0.5) O15S(0.25) C15S(0.25) O16S(0.25)
 C16S(0.25) O1SA(0.25) O1SB(0.25) C1S(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(H5MC,H5MD,H5ME), 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), C4N(H4NA,H4NB,H4NC), C5N(H5NA,H5NB,H5NC), C7N(H7NA,H7NB,
 H7NC), C5O(H5OA,H5OB,H5OC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55863(2) 0.45063(2) 0.37303(2) 0.01954(6) Uani 0.1667 1 d . . P A 2
Re2 Re 0.57798(2) 0.83267(2) 0.37975(2) 0.02490(7) Uani 0.1667 1 d D . P B 2
Re3 Re 0.32423(2) 0.66046(2) 0.26570(2) 0.01821(6) Uani 0.1667 1 d . . P C 2
W1 W 0.55863(2) 0.45063(2) 0.37303(2) 0.01954(6) Uani 0.8333 1 d . . P A 1
W2 W 0.57798(2) 0.83267(2) 0.37975(2) 0.02490(7) Uani 0.8333 1 d . . P B 1
W3 W 0.32423(2) 0.66046(2) 0.26570(2) 0.01821(6) Uani 0.8333 1 d . . P C 1
Fe1 Fe 0.500000 0.64776(6) 0.250000 0.0124(2) Uani 1 2 d S T P . .
Fe2 Fe 0.39320(3) 0.91983(5) 0.26622(3) 0.0265(2) Uani 1 1 d D . . . .
Fe3 Fe 0.47020(3) 0.65201(5) 0.43289(3) 0.0249(2) Uani 1 1 d D . . . .
Fe4 Fe 0.71608(3) 0.62781(5) 0.40963(3) 0.0269(2) Uani 1 1 d D . . . .
Fe5 Fe 0.36952(3) 0.38994(4) 0.25354(3) 0.02151(19) Uani 1 1 d D . . . .
O1M O 0.4167(2) 1.0228(3) 0.26484(19) 0.0438(13) Uani 1 1 d D . . . .
H1M H 0.4039(18) 1.0495(19) 0.2417(12) 0.066 Uiso 1 1 d D U . . .
O2M O 0.3771(2) 0.9511(3) 0.3215(2) 0.0464(14) Uani 1 1 d D . . . .
H2M H 0.372(3) 0.9928(10) 0.3284(13) 0.070 Uiso 1 1 d D U . . .
O3M O 0.32132(17) 0.9544(3) 0.22369(18) 0.0409(13) Uani 1 1 d D . . . .
H3M H 0.3069(14) 0.991(2) 0.2279(17) 0.061 Uiso 1 1 d D U . . .
O4M O 0.43229(19) 0.5786(3) 0.45802(17) 0.0391(12) Uani 1 1 d D U . . .
H4M H 0.3998(7) 0.579(3) 0.450(3) 0.059 Uiso 0.5 1 d D U P D 1
H4MA H 0.4096(10) 0.5905(13) 0.4682(12) 0.059 Uiso 0.5 1 d D U P E 2
O5M O 0.4292(2) 0.7278(3) 0.4523(2) 0.0513(15) Uani 1 1 d D . . . .
H5MB H 0.3963(8) 0.732(8) 0.444(8) 0.077 Uiso 0.3 1 d D U P F 3
O6M O 0.52530(18) 0.6562(3) 0.49908(15) 0.0376(12) Uani 1 1 d D U . . .
H6M H 0.5179(11) 0.649(4) 0.5218(5) 0.056 Uiso 1 1 d D U . . .
O7M O 0.7308(2) 0.6232(3) 0.47910(16) 0.0544(16) Uani 1 1 d D . . . .
H7M H 0.734(8) 0.5901(11) 0.4977(19) 0.082 Uiso 0.5 1 d D U P G 1
H7MA H 0.7581(14) 0.613(9) 0.5017(10) 0.082 Uiso 0.5 1 d D U P H 2
O8M O 0.78139(17) 0.6911(3) 0.42752(15) 0.0373(12) Uani 1 1 d D . . . .
H8M H 0.8055(16) 0.692(3) 0.4538(9) 0.056 Uiso 1 1 d D U . . .
O9M O 0.7639(2) 0.5401(3) 0.42226(18) 0.0473(13) Uani 1 1 d D . . . .
H9M H 0.7921(18) 0.530(2) 0.4444(17) 0.071 Uiso 1 1 d D U . . .
O10M O 0.29293(18) 0.3773(3) 0.20803(16) 0.0363(11) Uani 1 1 d D . . . .
H10M H 0.2845(8) 0.363(4) 0.1812(9) 0.054 Uiso 1 1 d D U . . .
O11M O 0.34599(18) 0.3622(3) 0.30609(15) 0.0346(11) Uani 1 1 d D . . . .
H11M H 0.324(2) 0.330(3) 0.3034(11) 0.052 Uiso 1 1 d D U . . .
O12M O 0.3808(2) 0.2827(3) 0.2499(2) 0.0475(14) Uani 1 1 d D U . . .
N1 N 0.52219(17) 0.5740(3) 0.29620(16) 0.0179(10) Uani 1 1 d . . . . .
N2 N 0.4461(2) 0.4026(3) 0.29963(18) 0.0242(12) Uani 1 1 d . . . . .
N3 N 0.6090(2) 0.4109(3) 0.30075(18) 0.0255(12) Uani 1 1 d . . . . .
N4 N 0.6534(2) 0.5605(3) 0.39604(19) 0.0406(15) Uani 1 1 d . . . . .
N5 N 0.5122(2) 0.5736(3) 0.41648(17) 0.0276(12) Uani 1 1 d . . . . .
N6 N 0.4992(3) 0.3776(3) 0.4307(2) 0.0475(17) Uani 1 1 d . . . . .
N7 N 0.5732(4) 0.2824(4) 0.3707(4) 0.094(4) Uani 1 1 d . . . . .
N8 N 0.6457(5) 0.4177(6) 0.4720(4) 0.130(4) Uani 1 1 d . U . . .
N9 N 0.52707(17) 0.7177(3) 0.29824(16) 0.0178(10) Uani 1 1 d . . . . .
N10 N 0.6672(2) 0.7149(3) 0.39826(19) 0.0365(14) Uani 1 1 d . . . . .
N11 N 0.4059(2) 0.8929(3) 0.20855(19) 0.0304(13) Uani 1 1 d . . . . .
N12 N 0.4663(2) 0.8902(3) 0.31046(19) 0.0299(13) Uani 1 1 d . . . . .
N13 N 0.5082(2) 0.7306(3) 0.41343(17) 0.0267(12) Uani 1 1 d . . . . .
N14 N 0.6377(2) 0.8166(3) 0.4901(2) 0.0375(14) Uani 1 1 d . . . . .
N17 N 0.56650(18) 0.6507(2) 0.24558(15) 0.0167(10) Uani 1 1 d . . . . .
N18 N 0.3653(2) 0.8202(3) 0.2692(2) 0.0317(13) Uani 1 1 d . . . . .
N19 N 0.70772(19) 0.6305(3) 0.34190(18) 0.0287(12) Uani 1 1 d . . . . .
N20 N 0.35309(19) 0.4957(3) 0.26241(18) 0.0260(12) Uani 1 1 d . . . . .
N21 N 0.4110(2) 0.6441(3) 0.36850(18) 0.0297(13) Uani 1 1 d . . . . .
N22 N 0.2856(3) 0.7331(5) 0.3386(3) 0.076(3) Uani 1 1 d . . . . .
N23 N 0.2239(2) 0.7569(3) 0.2083(2) 0.0338(14) Uani 1 1 d . . . . .
N24 N 0.2288(2) 0.5644(3) 0.2642(3) 0.0493(18) Uani 1 1 d . . . . .
N15A N 0.6915(7) 0.9135(12) 0.4158(7) 0.107(7) Uani 0.6 1 d . . P B 1
N16A N 0.5570(8) 0.9807(8) 0.4167(5) 0.095(6) Uani 0.6 1 d . . P B 1
N15B N 0.6630(8) 0.9519(10) 0.4126(6) 0.045(4) Uani 0.4 1 d . . P B 2
N16B N 0.5263(7) 0.9503(11) 0.4263(5) 0.046(4) Uani 0.4 1 d . . P B 2
C1 C 0.5337(2) 0.5311(3) 0.3221(2) 0.0184(12) Uani 1 1 d . . . . .
C2 C 0.4860(2) 0.4190(3) 0.3242(2) 0.0215(13) Uani 1 1 d . . . . .
C3 C 0.5918(2) 0.4244(3) 0.3261(2) 0.0214(13) Uani 1 1 d . . . . .
C4 C 0.6200(2) 0.5227(4) 0.3880(2) 0.0279(15) Uani 1 1 d . . . . .
C5 C 0.5295(2) 0.5320(3) 0.4017(2) 0.0226(13) Uani 1 1 d . . . . .
C6 C 0.5199(3) 0.4025(4) 0.4109(2) 0.0337(16) Uani 1 1 d . . . . .
C7 C 0.5692(4) 0.3409(4) 0.3725(3) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.6153(4) 0.4302(5) 0.4369(3) 0.074(3) Uani 1 1 d . U . . .
C9 C 0.5458(2) 0.7561(3) 0.32734(19) 0.0169(12) Uani 1 1 d . . . . .
C10 C 0.6356(2) 0.7567(4) 0.3904(2) 0.0288(15) Uani 1 1 d . . . . .
C11 C 0.4107(2) 0.8721(3) 0.1772(2) 0.0257(14) Uani 1 1 d . . . . .
C12 C 0.5048(3) 0.8701(3) 0.3349(2) 0.0272(15) Uani 1 1 d . . . . .
C13 C 0.5320(2) 0.7673(3) 0.4016(2) 0.0251(14) Uani 1 1 d . . . . .
C14 C 0.6164(2) 0.8221(4) 0.4519(2) 0.0283(15) Uani 1 1 d . . . . .
C17 C 0.6048(2) 0.6549(3) 0.24243(19) 0.0171(12) Uani 1 1 d . . . . .
C18 C 0.3522(2) 0.7639(3) 0.2682(2) 0.0256(14) Uani 1 1 d . . . . .
C19 C 0.6975(2) 0.6405(3) 0.3043(2) 0.0184(12) Uani 1 1 d . . . . .
C20 C 0.3439(2) 0.5526(3) 0.2653(2) 0.0223(13) Uani 1 1 d . . . . .
C21 C 0.3805(2) 0.6468(3) 0.3325(2) 0.0240(14) Uani 1 1 d . . . . .
C22 C 0.2994(3) 0.7082(5) 0.3134(3) 0.046(2) Uani 1 1 d . . . . .
C23 C 0.2581(2) 0.7229(3) 0.2277(2) 0.0278(14) Uani 1 1 d . . . . .
C24 C 0.2620(2) 0.5977(3) 0.2645(2) 0.0299(15) Uani 1 1 d . U . . .
C15A C 0.6525(8) 0.8853(10) 0.4032(7) 0.061(5) Uani 0.6 1 d . . P B 1
C16A C 0.5633(8) 0.9292(8) 0.4043(5) 0.057(5) Uani 0.6 1 d . . P B 1
C15B C 0.6324(8) 0.9133(11) 0.4001(8) 0.037(6) Uani 0.4 1 d D U P B 2
C16B C 0.5440(8) 0.9068(9) 0.4100(7) 0.029(5) Uani 0.4 1 d D . P B 2
C1M C 0.4648(3) 1.0509(5) 0.2939(3) 0.066(3) Uani 1 1 d D . . . .
H1MA H 0.464475 1.101550 0.289994 0.099 Uiso 1 1 calc R U . . .
H1MB H 0.491831 1.030582 0.286252 0.099 Uiso 1 1 calc R U . . .
H1MC H 0.471280 1.039987 0.325281 0.099 Uiso 1 1 calc R U . . .
C2M C 0.3886(4) 0.9089(6) 0.3603(3) 0.069(3) Uani 1 1 d D . . . .
H2MA H 0.379235 0.860562 0.351154 0.104 Uiso 1 1 calc R U . . .
H2MB H 0.369373 0.925554 0.377588 0.104 Uiso 1 1 calc R U . . .
H2MC H 0.425233 0.911584 0.379164 0.104 Uiso 1 1 calc R U . . .
C3M C 0.2859(3) 0.9177(4) 0.1855(3) 0.048(2) Uani 1 1 d D . . . .
H3MA H 0.295917 0.922609 0.159997 0.072 Uiso 1 1 calc R U . . .
H3MB H 0.251619 0.937108 0.177316 0.072 Uiso 1 1 calc R U . . .
H3MC H 0.285752 0.868339 0.193050 0.072 Uiso 1 1 calc R U . . .
C4M C 0.4491(7) 0.5126(8) 0.4727(6) 0.045(4) Uani 0.5 1 d D . P I 1
H4MB H 0.448015 0.484288 0.447094 0.068 Uiso 0.5 1 calc R U P I 1
H4MC H 0.427041 0.491675 0.485978 0.068 Uiso 0.5 1 calc R U P I 1
H4MD H 0.484169 0.514734 0.495387 0.068 Uiso 0.5 1 calc R U P I 1
C5M C 0.3795(9) 0.730(2) 0.4493(14) 0.083(11) Uani 0.3 1 d D U P J 1
H5MC H 0.361137 0.768042 0.429267 0.125 Uiso 0.3 1 calc R U P J 1
H5MD H 0.379716 0.737533 0.479349 0.125 Uiso 0.3 1 calc R U P J 1
H5ME H 0.362503 0.685698 0.437130 0.125 Uiso 0.3 1 calc R U P J 1
C6M C 0.5762(4) 0.6749(7) 0.5141(3) 0.094(4) Uani 1 1 d D U . . .
H6MA H 0.587768 0.669232 0.489554 0.141 Uiso 1 1 calc R U . . .
H6MB H 0.596620 0.645138 0.539518 0.141 Uiso 1 1 calc R U . . .
H6MC H 0.580247 0.723646 0.523883 0.141 Uiso 1 1 calc R U . . .
C7M C 0.7337(7) 0.6884(9) 0.5025(6) 0.087(8) Uani 0.5 1 d D . P K 1
H7MB H 0.745287 0.725279 0.487832 0.130 Uiso 0.5 1 calc R U P K 1
H7MC H 0.757818 0.683788 0.533957 0.130 Uiso 0.5 1 calc R U P K 1
H7MD H 0.699902 0.700341 0.501417 0.130 Uiso 0.5 1 calc R U P K 1
C8M C 0.7873(3) 0.7494(4) 0.4030(2) 0.048(2) Uani 1 1 d D . . . .
H8MA H 0.772850 0.738594 0.370676 0.071 Uiso 1 1 calc R U . . .
H8MB H 0.823679 0.760216 0.412802 0.071 Uiso 1 1 calc R U . . .
H8MC H 0.769594 0.789651 0.408553 0.071 Uiso 1 1 calc R U . . .
C9M C 0.7482(5) 0.4799(6) 0.3924(4) 0.093(4) Uani 1 1 d D . . . .
H9MA H 0.778379 0.456091 0.392222 0.139 Uiso 1 1 calc R U . . .
H9MB H 0.726636 0.495225 0.361806 0.139 Uiso 1 1 calc R U . . .
H9MC H 0.728839 0.447783 0.403234 0.139 Uiso 1 1 calc R U . . .
C10M C 0.2484(3) 0.4032(4) 0.2128(3) 0.045(2) Uani 1 1 d D . . . .
H10A H 0.230864 0.436519 0.188560 0.068 Uiso 1 1 calc R U . . .
H10B H 0.258309 0.426446 0.242049 0.068 Uiso 1 1 calc R U . . .
H10C H 0.225392 0.364400 0.211000 0.068 Uiso 1 1 calc R U . . .
C11M C 0.3633(3) 0.3914(5) 0.3493(3) 0.061(3) Uani 1 1 d D . . . .
H11A H 0.373303 0.439940 0.348131 0.092 Uiso 1 1 calc R U . . .
H11B H 0.392776 0.365039 0.369818 0.092 Uiso 1 1 calc R U . . .
H11C H 0.335974 0.389763 0.360352 0.092 Uiso 1 1 calc R U . . .
C12M C 0.3546(5) 0.2340(6) 0.2194(5) 0.126(5) Uani 1 1 d D U . L 2
H12A H 0.363221 0.237315 0.192960 0.189 Uiso 1 1 calc R U . L 2
H12B H 0.317967 0.241654 0.210112 0.189 Uiso 1 1 calc R U . L 2
H12C H 0.363699 0.187636 0.232863 0.189 Uiso 1 1 calc DR U . L 2
C4N C 0.4144(8) 0.5100(10) 0.4373(9) 0.077(7) Uani 0.5 1 d D U P I 2
H4NA H 0.428205 0.500600 0.414600 0.116 Uiso 0.5 1 calc R U P I 2
H4NB H 0.377041 0.509808 0.422979 0.116 Uiso 0.5 1 calc R U P I 2
H4NC H 0.426005 0.473890 0.460680 0.116 Uiso 0.5 1 calc R U P I 2
C5N C 0.4065(8) 0.7872(10) 0.4279(7) 0.050(5) Uani 0.4 1 d D . P J 2
H5NA H 0.414852 0.790863 0.401406 0.075 Uiso 0.4 1 calc R U P J 2
H5NB H 0.419315 0.828414 0.447020 0.075 Uiso 0.4 1 calc R U P J 2
H5NC H 0.369460 0.784216 0.418248 0.075 Uiso 0.4 1 calc R U P J 2
C7N C 0.6896(7) 0.6226(14) 0.4953(7) 0.081(7) Uani 0.5 1 d D . P K 2
H7NA H 0.656819 0.630085 0.469817 0.122 Uiso 0.5 1 calc R U P K 2
H7NB H 0.695269 0.659674 0.517563 0.122 Uiso 0.5 1 calc R U P K 2
H7NC H 0.689067 0.577451 0.509260 0.122 Uiso 0.5 1 calc R U P K 2
C5O C 0.4528(15) 0.7891(15) 0.4776(14) 0.105(19) Uani 0.3 1 d D . P J 3
H5OA H 0.478981 0.775505 0.506857 0.158 Uiso 0.3 1 calc R U P J 3
H5OB H 0.426869 0.817585 0.482289 0.158 Uiso 0.3 1 calc R U P J 3
H5OC H 0.468496 0.816112 0.460780 0.158 Uiso 0.3 1 calc R U P J 3
O2S O 0.4091(6) 0.2046(8) 0.3214(5) 0.085(4) Uiso 0.5 1 d D . P M 1
C2S C 0.4466(7) 0.2300(11) 0.3631(6) 0.069(5) Uiso 0.5 1 d D . P M 1
O3S O 0.2609(3) 0.3206(4) 0.1250(3) 0.086(2) Uiso 1 1 d D . . . .
C3S C 0.2906(6) 0.2949(8) 0.1008(5) 0.116(5) Uiso 1 1 d D . . . .
O4S O 0.4775(13) 0.8525(18) 0.4930(12) 0.095(10) Uiso 0.25 1 d D . P N 1
C4S C 0.524(2) 0.888(4) 0.517(2) 0.16(3) Uiso 0.25 1 d D . P . .
O5S O 0.3894(3) 1.0792(4) 0.3581(2) 0.076(2) Uiso 1 1 d D . . O 2
C5S C 0.3405(5) 1.0986(9) 0.3596(5) 0.127(5) Uiso 1 1 d D . . O 2
O6S O 0.3780(8) 1.0818(11) 0.1875(6) 0.089(6) Uiso 0.5 1 d D . P P 2
C6S C 0.3911(15) 1.078(2) 0.1515(11) 0.153(14) Uiso 0.5 1 d D . P P 2
O7S O 0.3972(7) 1.0868(10) 0.1878(6) 0.083(6) Uiso 0.5 1 d D . P Q 1
C7S C 0.3409(7) 1.0861(11) 0.1590(7) 0.068(5) Uiso 0.5 1 d D . P Q 1
O8S O 0.4374(6) 1.1395(8) 0.1419(5) 0.082(4) Uiso 0.5 1 d D . P R 1
C8S C 0.4252(10) 1.1109(14) 0.0990(7) 0.099(8) Uiso 0.5 1 d D . P R 1
O9S O 0.4634(6) 1.0610(8) 0.4351(5) 0.087(5) Uiso 0.5 1 d D . P S 1
C9S C 0.4979(11) 1.1018(16) 0.4210(11) 0.125(10) Uiso 0.5 1 d D . P S 1
O10S O 0.532(3) 1.155(4) 0.411(2) 0.25(3) Uiso 0.25 1 d D . P T 2
C10S C 0.557(2) 1.114(3) 0.4494(17) 0.093(15) Uiso 0.25 1 d D . P T 2
H5M H 0.441(6) 0.769(5) 0.458(12) 0.140 Uiso 0.3 1 d D U P U 1
H5MA H 0.416(7) 0.719(6) 0.471(5) 0.140 Uiso 0.4 1 d D U P V 2
H12M H 0.402(2) 0.2619(15) 0.2739(11) 0.140 Uiso 1 1 d D U . . .
O11S O 0.7510(7) 1.0073(9) 0.4750(6) 0.101(5) Uiso 0.5 1 d D . P . .
C11S C 0.7290(10) 1.0694(12) 0.4846(9) 0.095(8) Uiso 0.5 1 d D . P . .
O12S O 0.8321(9) 1.0495(13) 0.4321(8) 0.052(6) Uiso 0.25 1 d . . P W 1
C12S C 0.7877(16) 1.084(2) 0.4003(14) 0.061(11) Uiso 0.25 1 d . . P X 2
O13S O 0.8329(9) 1.1014(14) 0.4392(8) 0.057(6) Uiso 0.25 1 d . . P X 2
C13S C 0.7977(12) 1.0588(17) 0.3939(10) 0.035(7) Uiso 0.25 1 d . . P W 1
O14S O 0.8450(8) 1.2059(12) 0.4735(7) 0.134(7) Uiso 0.5 1 d D . P Y 2
C14S C 0.8463(11) 1.2528(15) 0.5069(9) 0.115(9) Uiso 0.5 1 d D . P Y 2
O15S O 0.8616(18) 0.535(2) 0.4413(14) 0.159(18) Uiso 0.25 1 d D . P Z 2
C15S C 0.8837(14) 0.4892(19) 0.4783(12) 0.058(9) Uiso 0.25 1 d D . P Z 2
O16S O 0.7857(15) 0.469(2) 0.5035(15) 0.132(15) Uiso 0.25 1 d D . P A 1
C16S C 0.8305(16) 0.492(2) 0.5000(15) 0.081(13) Uiso 0.25 1 d D . P A 1
O1SA O 0.4675(18) 0.232(3) 0.2322(9) 0.160(18) Uiso 0.25 1 d D . P B 2
O1SB O 0.500000 0.2613(10) 0.250000 0.065(5) Uiso 0.5 2 d DS . P B 1
C1S C 0.4813(7) 0.2347(10) 0.2795(6) 0.058(5) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.162(6) . ?
Re1 C2 2.135(6) . ?
Re1 C3 2.145(6) . ?
Re1 C4 2.133(7) . ?
Re1 C5 2.148(6) . ?
Re1 C6 2.160(7) . ?
Re1 C7 2.130(8) . ?
Re1 C8 2.092(9) . ?
Re2 C9 2.154(6) . ?
Re2 C10 2.124(7) . ?
Re2 C11 2.132(7) 2_655 ?
Re2 C12 2.140(7) . ?
Re2 C13 2.133(7) . ?
Re2 C14 2.155(6) . ?
Re2 C15B 2.107(17) . ?
Re2 C16B 2.164(15) . ?
Re3 C17 2.152(6) 2_655 ?
Re3 C18 2.132(7) . ?
Re3 C19 2.128(6) 2_655 ?
Re3 C20 2.149(7) . ?
Re3 C21 2.134(7) . ?
Re3 C22 2.143(7) . ?
Re3 C23 2.162(7) . ?
Re3 C24 2.138(6) . ?
W1 C1 2.162(6) . ?
W1 C2 2.135(6) . ?
W1 C3 2.145(6) . ?
W1 C4 2.133(7) . ?
W1 C5 2.148(6) . ?
W1 C6 2.160(7) . ?
W1 C7 2.130(8) . ?
W1 C8 2.092(9) . ?
W2 C9 2.154(6) . ?
W2 C10 2.124(7) . ?
W2 C11 2.132(7) 2_655 ?
W2 C12 2.140(7) . ?
W2 C13 2.133(7) . ?
W2 C14 2.155(6) . ?
W2 C15A 2.202(17) . ?
W2 C16A 2.123(16) . ?
W3 C17 2.152(6) 2_655 ?
W3 C18 2.132(7) . ?
W3 C19 2.128(6) 2_655 ?
W3 C20 2.149(7) . ?
W3 C21 2.134(7) . ?
W3 C22 2.143(7) . ?
W3 C23 2.162(7) . ?
W3 C24 2.138(6) . ?
Fe1 N1 1.971(5) . ?
Fe1 N1 1.972(5) 2_655 ?
Fe1 N9 1.968(5) . ?
Fe1 N9 1.968(5) 2_655 ?
Fe1 N17 1.964(5) . ?
Fe1 N17 1.964(5) 2_655 ?
Fe2 O1M 2.096(5) . ?
Fe2 O2M 2.101(5) . ?
Fe2 O3M 2.074(5) . ?
Fe2 N11 2.101(6) . ?
Fe2 N12 2.087(6) . ?
Fe2 N18 2.091(6) . ?
Fe3 O4M 2.128(5) . ?
Fe3 O5M 2.115(5) . ?
Fe3 O6M 2.092(5) . ?
Fe3 N5 2.121(6) . ?
Fe3 N13 2.097(6) . ?
Fe3 N21 2.101(6) . ?
Fe4 O7M 2.116(5) . ?
Fe4 O8M 2.107(5) . ?
Fe4 O9M 2.106(5) . ?
Fe4 N4 2.109(6) . ?
Fe4 N10 2.116(6) . ?
Fe4 N19 2.106(6) . ?
Fe5 O10M 2.110(5) . ?
Fe5 O11M 2.129(4) . ?
Fe5 O12M 2.096(5) . ?
Fe5 N2 2.115(5) . ?
Fe5 N3 2.117(5) 2_655 ?
Fe5 N20 2.130(6) . ?
O1M H1M 0.859(10) . ?
O1M C1M 1.427(9) . ?
O2M H2M 0.859(10) . ?
O2M C2M 1.419(11) . ?
O3M H3M 0.858(9) . ?
O3M C3M 1.432(9) . ?
O4M H4M 0.858(10) . ?
O4M H4MA 0.868(9) . ?
O4M C4M 1.371(15) . ?
O4M C4N 1.474(17) . ?
O5M H5MB 0.874(10) . ?
O5M C5M 1.386(18) . ?
O5M C5N 1.393(14) . ?
O5M C5O 1.439(18) . ?
O5M H5M 0.861(19) . ?
O5M H5MA 0.85(2) . ?
O6M H6M 0.854(9) . ?
O6M C6M 1.386(10) . ?
O7M H7M 0.852(9) . ?
O7M H7MA 0.851(10) . ?
O7M C7M 1.448(14) . ?
O7M C7N 1.468(14) . ?
O8M H8M 0.854(9) . ?
O8M C8M 1.422(9) . ?
O9M H9M 0.857(9) . ?
O9M C9M 1.457(12) . ?
O10M H10M 0.851(9) . ?
O10M C10M 1.433(8) . ?
O11M H11M 0.855(9) . ?
O11M C11M 1.401(9) . ?
O12M C12M 1.350(11) . ?
O12M H12M 0.867(18) . ?
N1 C1 1.126(7) . ?
N2 C2 1.145(8) . ?
N3 C3 1.141(8) . ?
N4 C4 1.146(8) . ?
N5 C5 1.140(8) . ?
N6 C6 1.135(9) . ?
N7 C7 1.135(10) . ?
N8 C8 1.146(12) . ?
N9 C9 1.147(7) . ?
N10 C10 1.159(9) . ?
N11 C11 1.146(8) . ?
N12 C12 1.137(8) . ?
N13 C13 1.146(8) . ?
N14 C14 1.145(8) . ?
N17 C17 1.141(7) . ?
N18 C18 1.141(8) . ?
N19 C19 1.148(8) . ?
N20 C20 1.138(8) . ?
N21 C21 1.143(8) . ?
N22 C22 1.142(10) . ?
N23 C23 1.133(8) . ?
N24 C24 1.142(8) . ?
N15A C15A 1.16(2) . ?
N16A C16A 1.11(2) . ?
N15B C15B 1.09(2) . ?
N16B C16B 1.20(2) . ?
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 H5MC 0.9800 . ?
C5M H5MD 0.9800 . ?
C5M H5ME 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 H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 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 . ?
C5O H5OA 0.9800 . ?
C5O H5OB 0.9800 . ?
C5O H5OC 0.9800 . ?
O2S C2S 1.431(16) . ?
O3S C3S 1.452(13) . ?
O4S C4S 1.41(2) . ?
C4S O9S 1.75(7) 5_676 ?
O5S C5S 1.466(13) . ?
O6S C6S 1.359(19) . ?
O7S C7S 1.506(17) . ?
O8S C8S 1.399(17) . ?
O9S C9S 1.467(18) . ?
O10S C10S 1.40(2) . ?
O11S C11S 1.439(17) . ?
O11S O16S 1.54(4) 7_666 ?
C11S O16S 1.00(4) 7_666 ?
O12S C13S 1.25(4) . ?
C12S O13S 1.44(5) . ?
O14S C14S 1.394(18) . ?
O15S C15S 1.41(2) . ?
O16S C16S 1.40(2) . ?
O1SA O1SA 1.75(9) 2_655 ?
O1SA C1S 1.65(5) 2_655 ?
O1SA C1S 1.422(19) . ?
O1SB C1S 1.365(14) . ?
O1SB C1S 1.365(14) 2_655 ?

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 73.3(2) . . ?
C2 Re1 C3 89.1(2) . . ?
C2 Re1 C5 95.5(2) . . ?
C2 Re1 C6 74.3(2) . . ?
C3 Re1 C1 74.6(2) . . ?
C3 Re1 C5 146.4(2) . . ?
C3 Re1 C6 140.5(2) . . ?
C4 Re1 C1 72.6(2) . . ?
C4 Re1 C2 145.3(2) . . ?
C4 Re1 C3 76.0(2) . . ?
C4 Re1 C5 81.7(2) . . ?
C4 Re1 C6 135.2(3) . . ?
C5 Re1 C1 75.0(2) . . ?
C5 Re1 C6 72.1(2) . . ?
C6 Re1 C1 130.6(2) . . ?
C7 Re1 C1 135.0(3) . . ?
C7 Re1 C2 79.2(3) . . ?
C7 Re1 C3 70.0(3) . . ?
C7 Re1 C4 122.5(3) . . ?
C7 Re1 C5 143.5(3) . . ?
C7 Re1 C6 71.8(3) . . ?
C8 Re1 C1 140.9(3) . . ?
C8 Re1 C2 145.0(3) . . ?
C8 Re1 C3 105.5(4) . . ?
C8 Re1 C4 69.8(3) . . ?
C8 Re1 C5 89.6(4) . . ?
C8 Re1 C6 74.4(3) . . ?
C8 Re1 C7 76.5(4) . . ?
C9 Re2 C14 131.3(2) . . ?
C9 Re2 C16B 132.6(6) . . ?
C10 Re2 C9 73.6(2) . . ?
C10 Re2 C11 90.5(2) . 2_655 ?
C10 Re2 C12 145.8(2) . . ?
C10 Re2 C13 94.8(2) . . ?
C10 Re2 C14 74.5(2) . . ?
C10 Re2 C16B 146.9(6) . . ?
C11 Re2 C9 74.2(2) 2_655 . ?
C11 Re2 C12 74.9(2) 2_655 . ?
C11 Re2 C13 145.2(2) 2_655 . ?
C11 Re2 C14 141.4(2) 2_655 . ?
C11 Re2 C16B 114.0(6) 2_655 . ?
C12 Re2 C9 72.6(2) . . ?
C12 Re2 C14 134.7(2) . . ?
C12 Re2 C16B 65.9(6) . . ?
C13 Re2 C9 74.5(2) . . ?
C13 Re2 C12 81.8(2) . . ?
C13 Re2 C14 72.6(2) . . ?
C13 Re2 C16B 77.9(6) . . ?
C14 Re2 C16B 72.5(6) . . ?
C15B Re2 C9 141.1(7) . . ?
C15B Re2 C10 91.5(7) . . ?
C15B Re2 C12 111.4(7) . . ?
C15B Re2 C13 143.7(7) . . ?
C15B Re2 C14 74.8(7) . . ?
C15B Re2 C16B 77.5(9) . . ?
C17 Re3 C23 127.8(2) 2_655 . ?
C18 Re3 C17 72.1(2) . 2_655 ?
C18 Re3 C20 143.5(2) . . ?
C18 Re3 C21 87.5(2) . . ?
C18 Re3 C22 78.5(3) . . ?
C18 Re3 C23 74.6(2) . . ?
C18 Re3 C24 145.5(2) . . ?
C19 Re3 C17 75.6(2) 2_655 2_655 ?
C19 Re3 C18 98.9(2) 2_655 . ?
C19 Re3 C20 77.6(2) 2_655 . ?
C19 Re3 C21 146.8(2) 2_655 . ?
C19 Re3 C22 143.3(3) 2_655 . ?
C19 Re3 C23 71.2(2) 2_655 . ?
C19 Re3 C24 89.5(2) 2_655 . ?
C20 Re3 C17 71.9(2) . 2_655 ?
C20 Re3 C23 134.7(2) . . ?
C21 Re3 C17 75.6(2) . 2_655 ?
C21 Re3 C20 78.1(2) . . ?
C21 Re3 C22 69.9(3) . . ?
C21 Re3 C23 141.2(2) . . ?
C21 Re3 C24 103.6(2) . . ?
C22 Re3 C17 135.1(2) . 2_655 ?
C22 Re3 C20 125.4(3) . . ?
C22 Re3 C23 72.9(3) . . ?
C24 Re3 C17 142.1(2) . 2_655 ?
C24 Re3 C20 70.9(2) . . ?
C24 Re3 C22 75.1(3) . . ?
C24 Re3 C23 76.7(2) . . ?
C2 W1 C1 73.3(2) . . ?
C2 W1 C3 89.1(2) . . ?
C2 W1 C5 95.5(2) . . ?
C2 W1 C6 74.3(2) . . ?
C3 W1 C1 74.6(2) . . ?
C3 W1 C5 146.4(2) . . ?
C3 W1 C6 140.5(2) . . ?
C4 W1 C1 72.6(2) . . ?
C4 W1 C2 145.3(2) . . ?
C4 W1 C3 76.0(2) . . ?
C4 W1 C5 81.7(2) . . ?
C4 W1 C6 135.2(3) . . ?
C5 W1 C1 75.0(2) . . ?
C5 W1 C6 72.1(2) . . ?
C6 W1 C1 130.6(2) . . ?
C7 W1 C1 135.0(3) . . ?
C7 W1 C2 79.2(3) . . ?
C7 W1 C3 70.0(3) . . ?
C7 W1 C4 122.5(3) . . ?
C7 W1 C5 143.5(3) . . ?
C7 W1 C6 71.8(3) . . ?
C8 W1 C1 140.9(3) . . ?
C8 W1 C2 145.0(3) . . ?
C8 W1 C3 105.5(4) . . ?
C8 W1 C4 69.8(3) . . ?
C8 W1 C5 89.6(4) . . ?
C8 W1 C6 74.4(3) . . ?
C8 W1 C7 76.5(4) . . ?
C9 W2 C14 131.3(2) . . ?
C9 W2 C15A 129.4(6) . . ?
C10 W2 C9 73.6(2) . . ?
C10 W2 C11 90.5(2) . 2_655 ?
C10 W2 C12 145.8(2) . . ?
C10 W2 C13 94.8(2) . . ?
C10 W2 C14 74.5(2) . . ?
C10 W2 C15A 71.2(6) . . ?
C11 W2 C9 74.2(2) 2_655 . ?
C11 W2 C12 74.9(2) 2_655 . ?
C11 W2 C13 145.2(2) 2_655 . ?
C11 W2 C14 141.4(2) 2_655 . ?
C11 W2 C15A 71.0(6) 2_655 . ?
C12 W2 C9 72.6(2) . . ?
C12 W2 C14 134.7(2) . . ?
C12 W2 C15A 129.0(6) . . ?
C13 W2 C9 74.5(2) . . ?
C13 W2 C12 81.8(2) . . ?
C13 W2 C14 72.6(2) . . ?
C13 W2 C15A 142.8(6) . . ?
C14 W2 C15A 70.5(6) . . ?
C16A W2 C9 143.6(5) . . ?
C16A W2 C10 142.7(5) . . ?
C16A W2 C11 97.7(6) . 2_655 ?
C16A W2 C12 71.0(5) . . ?
C16A W2 C13 98.7(6) . . ?
C16A W2 C14 76.7(5) . . ?
C16A W2 C15A 77.2(8) . . ?
C17 W3 C23 127.8(2) 2_655 . ?
C18 W3 C17 72.1(2) . 2_655 ?
C18 W3 C20 143.5(2) . . ?
C18 W3 C21 87.5(2) . . ?
C18 W3 C22 78.5(3) . . ?
C18 W3 C23 74.6(2) . . ?
C18 W3 C24 145.5(2) . . ?
C19 W3 C17 75.6(2) 2_655 2_655 ?
C19 W3 C18 98.9(2) 2_655 . ?
C19 W3 C20 77.6(2) 2_655 . ?
C19 W3 C21 146.8(2) 2_655 . ?
C19 W3 C22 143.3(3) 2_655 . ?
C19 W3 C23 71.2(2) 2_655 . ?
C19 W3 C24 89.5(2) 2_655 . ?
C20 W3 C17 71.9(2) . 2_655 ?
C20 W3 C23 134.7(2) . . ?
C21 W3 C17 75.6(2) . 2_655 ?
C21 W3 C20 78.1(2) . . ?
C21 W3 C22 69.9(3) . . ?
C21 W3 C23 141.2(2) . . ?
C21 W3 C24 103.6(2) . . ?
C22 W3 C17 135.1(2) . 2_655 ?
C22 W3 C20 125.4(3) . . ?
C22 W3 C23 72.9(3) . . ?
C24 W3 C17 142.1(2) . 2_655 ?
C24 W3 C20 70.9(2) . . ?
C24 W3 C22 75.1(3) . . ?
C24 W3 C23 76.7(2) . . ?
N1 Fe1 N1 88.1(3) . 2_655 ?
N9 Fe1 N1 175.69(19) 2_655 . ?
N9 Fe1 N1 89.09(19) 2_655 2_655 ?
N9 Fe1 N1 175.69(19) . 2_655 ?
N9 Fe1 N1 89.10(19) . . ?
N9 Fe1 N9 93.9(3) 2_655 . ?
N17 Fe1 N1 89.66(19) 2_655 . ?
N17 Fe1 N1 92.70(19) . . ?
N17 Fe1 N1 92.70(19) 2_655 2_655 ?
N17 Fe1 N1 89.65(19) . 2_655 ?
N17 Fe1 N9 87.24(19) . . ?
N17 Fe1 N9 90.52(19) . 2_655 ?
N17 Fe1 N9 87.24(19) 2_655 2_655 ?
N17 Fe1 N9 90.52(19) 2_655 . ?
N17 Fe1 N17 176.7(3) 2_655 . ?
O1M Fe2 O2M 85.9(2) . . ?
O1M Fe2 N11 92.5(2) . . ?
O3M Fe2 O1M 85.7(2) . . ?
O3M Fe2 O2M 88.7(2) . . ?
O3M Fe2 N11 88.1(2) . . ?
O3M Fe2 N12 177.0(2) . . ?
O3M Fe2 N18 91.6(2) . . ?
N11 Fe2 O2M 176.5(2) . . ?
N12 Fe2 O1M 91.7(2) . . ?
N12 Fe2 O2M 89.7(2) . . ?
N12 Fe2 N11 93.5(2) . . ?
N12 Fe2 N18 90.8(2) . . ?
N18 Fe2 O1M 175.5(2) . . ?
N18 Fe2 O2M 90.3(2) . . ?
N18 Fe2 N11 91.1(2) . . ?
O5M Fe3 O4M 85.2(2) . . ?
O5M Fe3 N5 177.2(2) . . ?
O6M Fe3 O4M 85.73(19) . . ?
O6M Fe3 O5M 87.1(2) . . ?
O6M Fe3 N5 90.7(2) . . ?
O6M Fe3 N13 90.60(19) . . ?
O6M Fe3 N21 175.4(2) . . ?
N5 Fe3 O4M 92.9(2) . . ?
N13 Fe3 O4M 174.4(2) . . ?
N13 Fe3 O5M 90.5(2) . . ?
N13 Fe3 N5 91.3(2) . . ?
N13 Fe3 N21 93.7(2) . . ?
N21 Fe3 O4M 89.9(2) . . ?
N21 Fe3 O5M 91.2(2) . . ?
N21 Fe3 N5 90.8(2) . . ?
O7M Fe4 N10 93.2(2) . . ?
O8M Fe4 O7M 87.3(2) . . ?
O8M Fe4 N4 175.9(2) . . ?
O8M Fe4 N10 92.5(2) . . ?
O9M Fe4 O7M 85.5(2) . . ?
O9M Fe4 O8M 88.4(2) . . ?
O9M Fe4 N4 88.9(2) . . ?
O9M Fe4 N10 178.4(2) . . ?
O9M Fe4 N19 90.9(2) . . ?
N4 Fe4 O7M 89.3(2) . . ?
N4 Fe4 N10 90.1(2) . . ?
N19 Fe4 O7M 175.4(2) . . ?
N19 Fe4 O8M 89.54(19) . . ?
N19 Fe4 N4 93.6(2) . . ?
N19 Fe4 N10 90.4(2) . . ?
O10M Fe5 O11M 87.56(19) . . ?
O10M Fe5 N2 179.5(2) . . ?
O10M Fe5 N3 90.4(2) . 2_655 ?
O10M Fe5 N20 88.9(2) . . ?
O11M Fe5 N20 88.5(2) . . ?
O12M Fe5 O10M 89.3(2) . . ?
O12M Fe5 O11M 84.5(2) . . ?
O12M Fe5 N2 90.7(2) . . ?
O12M Fe5 N3 92.2(2) . 2_655 ?
O12M Fe5 N20 172.8(2) . . ?
N2 Fe5 O11M 91.97(19) . . ?
N2 Fe5 N3 90.1(2) . 2_655 ?
N2 Fe5 N20 91.0(2) . . ?
N3 Fe5 O11M 176.13(19) 2_655 . ?
N3 Fe5 N20 94.7(2) 2_655 . ?
Fe2 O1M H1M 123.6(18) . . ?
C1M O1M Fe2 125.2(5) . . ?
C1M O1M H1M 108.1(17) . . ?
Fe2 O2M H2M 127.1(19) . . ?
C2M O2M Fe2 122.5(5) . . ?
C2M O2M H2M 107.7(18) . . ?
Fe2 O3M H3M 124.8(16) . . ?
C3M O3M Fe2 126.0(4) . . ?
C3M O3M H3M 109.0(15) . . ?
Fe3 O4M H4M 122(2) . . ?
Fe3 O4M H4MA 122.8(18) . . ?
C4M O4M Fe3 125.7(7) . . ?
C4M O4M H4M 108(2) . . ?
C4N O4M Fe3 123.9(10) . . ?
C4N O4M H4MA 103.4(17) . . ?
Fe3 O5M H5MB 129(2) . . ?
Fe3 O5M H5M 119(4) . . ?
Fe3 O5M H5MA 122(4) . . ?
C5M O5M Fe3 132.3(18) . . ?
C5M O5M H5M 108(4) . . ?
C5N O5M Fe3 125.8(9) . . ?
C5N O5M H5MA 110(4) . . ?
C5O O5M Fe3 122.9(15) . . ?
C5O O5M H5MB 107(2) . . ?
Fe3 O6M H6M 121.9(16) . . ?
C6M O6M Fe3 128.7(5) . . ?
C6M O6M H6M 109.2(16) . . ?
Fe4 O7M H7M 134.1(19) . . ?
Fe4 O7M H7MA 130(2) . . ?
C7M O7M Fe4 117.6(9) . . ?
C7M O7M H7M 108.2(18) . . ?
C7N O7M Fe4 122.1(9) . . ?
C7N O7M H7MA 106(2) . . ?
Fe4 O8M H8M 123.7(16) . . ?
C8M O8M Fe4 126.3(4) . . ?
C8M O8M H8M 108.5(16) . . ?
Fe4 O9M H9M 131.0(17) . . ?
C9M O9M Fe4 120.1(6) . . ?
C9M O9M H9M 108.7(17) . . ?
Fe5 O10M H10M 122.8(16) . . ?
C10M O10M Fe5 127.3(4) . . ?
C10M O10M H10M 108.9(16) . . ?
Fe5 O11M H11M 123.3(15) . . ?
C11M O11M Fe5 126.7(4) . . ?
C11M O11M H11M 110.0(15) . . ?
Fe5 O12M H12M 118(2) . . ?
C12M O12M Fe5 132.0(7) . . ?
C12M O12M H12M 109(2) . . ?
C1 N1 Fe1 178.3(5) . . ?
C2 N2 Fe5 170.5(5) . . ?
C3 N3 Fe5 171.7(5) . 2_655 ?
C4 N4 Fe4 178.1(6) . . ?
C5 N5 Fe3 170.3(5) . . ?
C9 N9 Fe1 175.5(5) . . ?
C10 N10 Fe4 171.6(6) . . ?
C11 N11 Fe2 173.4(6) . . ?
C12 N12 Fe2 175.7(6) . . ?
C13 N13 Fe3 171.9(5) . . ?
C17 N17 Fe1 177.4(5) . . ?
C18 N18 Fe2 173.6(5) . . ?
C19 N19 Fe4 168.7(5) . . ?
C20 N20 Fe5 177.1(5) . . ?
C21 N21 Fe3 172.5(5) . . ?
N1 C1 Re1 177.8(5) . . ?
N1 C1 W1 177.8(5) . . ?
N2 C2 Re1 176.6(5) . . ?
N2 C2 W1 176.6(5) . . ?
N3 C3 Re1 179.2(6) . . ?
N3 C3 W1 179.2(6) . . ?
N4 C4 Re1 178.8(6) . . ?
N4 C4 W1 178.8(6) . . ?
N5 C5 Re1 177.2(5) . . ?
N5 C5 W1 177.2(5) . . ?
N6 C6 Re1 179.3(7) . . ?
N6 C6 W1 179.3(7) . . ?
N7 C7 Re1 177.3(11) . . ?
N7 C7 W1 177.3(11) . . ?
N8 C8 Re1 178.3(10) . . ?
N8 C8 W1 178.3(10) . . ?
N9 C9 Re2 176.7(5) . . ?
N9 C9 W2 176.7(5) . . ?
N10 C10 Re2 176.8(6) . . ?
N10 C10 W2 176.8(6) . . ?
N11 C11 Re2 178.2(6) . 2_655 ?
N12 C12 Re2 178.7(6) . . ?
N12 C12 W2 178.7(6) . . ?
N13 C13 Re2 178.1(5) . . ?
N13 C13 W2 178.1(5) . . ?
N14 C14 Re2 178.6(6) . . ?
N14 C14 W2 178.6(6) . . ?
N17 C17 Re3 177.9(5) . 2_655 ?
N18 C18 Re3 177.3(5) . . ?
N18 C18 W3 177.3(5) . . ?
N19 C19 Re3 177.7(5) . 2_655 ?
N20 C20 Re3 176.0(5) . . ?
N20 C20 W3 176.0(5) . . ?
N21 C21 Re3 175.5(6) . . ?
N21 C21 W3 175.5(6) . . ?
N22 C22 Re3 179.1(8) . . ?
N22 C22 W3 179.1(8) . . ?
N23 C23 Re3 178.5(6) . . ?
N23 C23 W3 178.5(6) . . ?
N24 C24 Re3 179.4(7) . . ?
N24 C24 W3 179.4(7) . . ?
N15A C15A W2 179(2) . . ?
N16A C16A W2 177(2) . . ?
N15B C15B Re2 175(2) . . ?
N16B C16B Re2 177(2) . . ?
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 H5MC 109.5 . . ?
O5M C5M H5MD 109.5 . . ?
O5M C5M H5ME 109.5 . . ?
H5MC C5M H5MD 109.5 . . ?
H5MC C5M H5ME 109.5 . . ?
H5MD C5M H5ME 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 . . ?
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 . . ?
O5M C5O H5OA 109.5 . . ?
O5M C5O H5OB 109.5 . . ?
O5M C5O H5OC 109.5 . . ?
H5OA C5O H5OB 109.5 . . ?
H5OA C5O H5OC 109.5 . . ?
H5OB C5O H5OC 109.5 . . ?
O4S C4S O9S 125(5) . 5_676 ?
C9S O9S C4S 93(3) . 5_676 ?
C11S O11S O16S 39.2(17) . 7_666 ?
O16S C11S O11S 76(3) 7_666 . ?
C11S O16S O11S 65(2) 7_666 7_666 ?
C11S O16S C16S 142(5) 7_666 . ?
C16S O16S O11S 140(4) . 7_666 ?
C1S O1SA O1SA 49(2) 2_655 2_655 ?
C1S O1SA O1SA 61.6(16) . 2_655 ?
C1S O1SA C1S 111(3) . 2_655 ?
C1S O1SB C1S 136(2) . 2_655 ?
O1SB C1S O1SA 39.1(15) . 2_655 ?

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 O1SA C1S O1SA -4(4) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5HT
_database_code_depnum_ccdc_archive 'CCDC 2032201'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_5HT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      60.51 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_5HT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.9 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
some of CN ligands were modeled by 2 parts, however there is still few
ligands where modeling with parts did not provide better result.
;
_vrf_PLAT315_5HT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C3S Check 
RESPONSE: In order to handle with analysis of series hydrogen
atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_5HT                 
;
PROBLEM: Short Inter D...A Contact  O3S      ..N22      .       2.74 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_5HT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re1 W5, 15(C H3 O H)'
_chemical_formula_sum            'C87 H156 Fe9 N48 O39 Re W5'
_chemical_formula_weight         4106.69
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.7447(9)
_cell_length_b                   19.4568(6)
_cell_length_c                   32.6354(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.4530(10)
_cell_angle_gamma                90
_cell_volume                     16744.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    240
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.587
_shelx_estimated_absorpt_T_min   0.408
_exptl_absorpt_coefficient_mu    4.964
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0894 before and 0.0485 after correction. The Ratio of minimum to maximum transmission is 0.7267. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8020
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0450
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            44833
_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         2.382
_diffrn_ambient_temperature      240
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11637
_reflns_number_total             14800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         14800
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.039
_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+132.0029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{Re1, W1}
{Re2, W2}
{Re3, W3}
3. Restrained distances
 C7N-O7M
 1.4 with sigma of 0.02
 C5M-O5M
 1.43 with sigma of 0.01
 C1S-O1SA
 1.4 with sigma of 0.02
 C1S-O1SB
 1.4 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 C8S-O8S
 1.4 with sigma of 0.02
 O15S-C15S
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 O7S-C7S
 1.4 with sigma of 0.02
 O8S-C8S
 1.4 with sigma of 0.02
 C14S-O14S
 1.4 with sigma of 0.02
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O6M-H6M
 0.85 with sigma of 0.01
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O8M-H8M
 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
 O9M-H9M
 0.85 with sigma of 0.01
 C12M-O12M
 1.4 with sigma of 0.02
 C11S-O11S
 1.4 with sigma of 0.02
 C4S-O4S
 1.4 with sigma of 0.02
 C9S-O9S
 1.4 with sigma of 0.02
 H12M-O12M
 0.84 with sigma of 0.02
 C16B-W2
 2.14 with sigma of 0.02
 C16A-W2
 2.14 with sigma of 0.02
 C15B-W2
 2.14 with sigma of 0.02
 C15A-W2
 2.14 with sigma of 0.02
 C4N-O4M
 1.42 with sigma of 0.01
 O4M-H4M
 0.86 with sigma of 0.01
 O5M-H5M
 0.86 with sigma of 0.01
 C3M-H3M
 1.909717 with sigma of 0.02
 Fe2-H3M
 2.697902 with sigma of 0.02
 C2M-H2M
 1.91235 with sigma of 0.02
 Fe2-H2M
 2.769584 with sigma of 0.02
 C1M-H1M
 1.908881 with sigma of 0.02
 Fe2-H1M
 2.714839 with sigma of 0.02
 C6M-H6M
 1.860582 with sigma of 0.02
 Fe3-H6M
 2.664889 with sigma of 0.02
 C10M-H10M
 1.897423 with sigma of 0.02
 Fe5-H10M
 2.693911 with sigma of 0.02
 C11M-H11M
 1.89089 with sigma of 0.02
 Fe5-H11M
 2.725205 with sigma of 0.02
 C8M-H8M
 1.891059 with sigma of 0.02
 Fe4-H8M
 2.71461 with sigma of 0.02
 C7N-H7MA
 1.888292 with sigma of 0.02
 Fe4-H7MA
 2.769097 with sigma of 0.02
 C7M-H7M
 1.918249 with sigma of 0.02
 Fe4-H7M
 2.768292 with sigma of 0.02
 C9M-H9M
 1.905491 with sigma of 0.02
 Fe4-H9M
 2.749587 with sigma of 0.02
 O6S-H1M
 1.87 with sigma of 0.04
 O7S-H1M
 1.87 with sigma of 0.04
 H12M-C12M
 1.87 with sigma of 0.04
 H12M-Fe5
 2.67 with sigma of 0.04
 Fe3-H4M
 2.672993 with sigma of 0.02
 C4N-H4M
 1.861945 with sigma of 0.02
 Fe3-H5M
 2.727366 with sigma of 0.02
 C5M-H5M
 1.868249 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5M \\sim C5M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O6M \\sim C6M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O7M \\sim C7M \\sim C7N: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
O12M \\sim C12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O4M \\sim C4N: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C15A) \\sim Ueq, Uanis(C16B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C15B) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(N16B) \\sim Ueq, Uanis(N16A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.02
Uanis(N15B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(Re2) = Uanis(W2)
Uanis(Re3) = Uanis(W3)
Uanis(Re1) = Uanis(W1)
5. Others
 Fixed Sof: Re1(0.16667) Re2(0.16667) Re3(0.16667) W1(0.83333) W2(0.83333)
 W3(0.83333) H7M(0.5) H7MA(0.5) N15A(0.5) N16A(0.5) N15B(0.5) N16B(0.5)
 C15A(0.5) C16A(0.5) C15B(0.5) C16B(0.5) C7M(0.5) H7MB(0.5) H7MC(0.5) H7MD(0.5)
 C7N(0.5) H7NA(0.5) H7NB(0.5) H7NC(0.5) O2S(0.75) C2S(0.75) O4S(0.5) C4S(0.5)
 O6S(0.25) C6S(0.25) O7S(0.5) C7S(0.5) O8S(0.5) C8S(0.5) O9S(0.25) C9S(0.25)
 O10S(0.25) C10S(0.25) O11S(0.25) C11S(0.25) O12S(0.5) C12S(0.5) O13S(0.75)
 C13S(0.75) O14S(0.25) C14S(0.25) O15S(0.25) C15S(0.25) O1SA(0.25) O1SB(0.25)
 C1S(0.5)
6.a Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C2M(H2MA,H2MB,H2MC), C3M(H3MA,H3MB,H3MC), 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), C4N(H4NA,
 H4NB,H4NC), C5M(H5MA,H5MB,H5MC), C7N(H7NA,H7NB,H7NC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55889(2) 0.45400(2) 0.37239(2) 0.02208(7) Uani 0.1667 1 d . . P A 2
Re2 Re 0.57703(2) 0.83276(2) 0.37997(2) 0.02480(7) Uani 0.1667 1 d . . P B 2
Re3 Re 0.32404(2) 0.66173(2) 0.26571(2) 0.01925(7) Uani 0.1667 1 d . . P C 2
W1 W 0.55889(2) 0.45400(2) 0.37239(2) 0.02208(7) Uani 0.8333 1 d . . P A 1
W2 W 0.57703(2) 0.83276(2) 0.37997(2) 0.02480(7) Uani 0.8333 1 d D . P B 1
W3 W 0.32404(2) 0.66173(2) 0.26571(2) 0.01925(7) Uani 0.8333 1 d . . P C 1
Fe1 Fe 0.500000 0.64991(6) 0.250000 0.0145(2) Uani 1 2 d S T P . .
Fe2 Fe 0.39320(3) 0.91919(5) 0.26494(3) 0.0263(2) Uani 1 1 d D . . . .
Fe3 Fe 0.46986(4) 0.65180(5) 0.43210(3) 0.0273(2) Uani 1 1 d D . . . .
Fe4 Fe 0.71529(3) 0.63102(5) 0.40840(3) 0.0284(2) Uani 1 1 d D . . . .
Fe5 Fe 0.37005(3) 0.39409(4) 0.25382(3) 0.0237(2) Uani 1 1 d D . . . .
O1M O 0.4188(2) 1.0205(3) 0.2622(2) 0.0564(16) Uani 1 1 d D . . . .
H1M H 0.4030(14) 1.0487(14) 0.2411(11) 0.085 Uiso 1 1 d D U . . .
O2M O 0.3767(2) 0.9543(3) 0.31967(19) 0.0504(14) Uani 1 1 d D . . . .
H2M H 0.366(3) 0.9942(17) 0.3232(14) 0.076 Uiso 1 1 d D U . . .
O3M O 0.32037(18) 0.9542(3) 0.22275(18) 0.0463(13) Uani 1 1 d D . . . .
H3M H 0.3062(14) 0.990(2) 0.2283(17) 0.069 Uiso 1 1 d D U . . .
O4M O 0.4302(2) 0.5803(3) 0.45549(19) 0.0508(14) Uani 1 1 d D U . . .
H4M H 0.3990(10) 0.5894(15) 0.451(2) 0.076 Uiso 1 1 d D U . . .
O5M O 0.4276(3) 0.7261(3) 0.4509(2) 0.0685(19) Uani 1 1 d D U . . .
H5M H 0.412(3) 0.719(2) 0.468(2) 0.103 Uiso 1 1 d D U . . .
O6M O 0.52340(19) 0.6553(3) 0.49919(15) 0.0435(13) Uani 1 1 d D U . . .
H6M H 0.5148(12) 0.645(4) 0.5207(5) 0.065 Uiso 1 1 d D U . . .
O7M O 0.7306(2) 0.6233(4) 0.47768(17) 0.0645(18) Uani 1 1 d D U . . .
H7M H 0.732(7) 0.5876(11) 0.4933(18) 0.097 Uiso 0.5 1 d D U P D 1
H7MA H 0.7584(16) 0.614(11) 0.4997(11) 0.097 Uiso 0.5 1 d D U P E 2
O8M O 0.78144(18) 0.6939(3) 0.42744(16) 0.0433(13) Uani 1 1 d D . . . .
H8M H 0.8062(15) 0.691(3) 0.4529(12) 0.065 Uiso 1 1 d D U . . .
O9M O 0.7628(2) 0.5433(3) 0.41970(19) 0.0529(14) Uani 1 1 d D . . . .
H9M H 0.7908(19) 0.535(2) 0.4417(17) 0.079 Uiso 1 1 d D U . . .
O10M O 0.29414(18) 0.3815(3) 0.20812(16) 0.0418(13) Uani 1 1 d D . . . .
H10M H 0.2862(8) 0.367(4) 0.1815(10) 0.063 Uiso 1 1 d D U . . .
O11M O 0.3457(2) 0.3648(3) 0.30553(16) 0.0401(12) Uani 1 1 d D . . . .
H11M H 0.326(2) 0.330(3) 0.3030(11) 0.060 Uiso 1 1 d D U . . .
O12M O 0.3832(2) 0.2879(3) 0.2507(2) 0.0567(16) Uani 1 1 d D U . . .
N1 N 0.52195(19) 0.5761(3) 0.29637(17) 0.0253(12) Uani 1 1 d . . . . .
N2 N 0.4466(2) 0.4075(3) 0.30044(19) 0.0311(13) Uani 1 1 d . . . . .
N3 N 0.6081(2) 0.4157(3) 0.30000(19) 0.0352(14) Uani 1 1 d . . . . .
N4 N 0.6523(2) 0.5645(3) 0.3942(2) 0.0418(15) Uani 1 1 d . . . . .
N5 N 0.5129(2) 0.5743(3) 0.41635(19) 0.0345(14) Uani 1 1 d . . . . .
N6 N 0.5024(3) 0.3821(4) 0.4314(2) 0.0553(19) Uani 1 1 d . . . . .
N7 N 0.5735(3) 0.2882(4) 0.3701(3) 0.077(3) Uani 1 1 d . U . . .
N8 N 0.6484(4) 0.4198(5) 0.4691(3) 0.115(4) Uani 1 1 d . U . . .
N9 N 0.52688(19) 0.7193(3) 0.29915(17) 0.0232(11) Uani 1 1 d . . . . .
N10 N 0.6669(2) 0.7185(3) 0.39766(19) 0.0406(15) Uani 1 1 d . . . . .
N11 N 0.4048(2) 0.8898(3) 0.2070(2) 0.0364(14) Uani 1 1 d . . . . .
N12 N 0.4666(2) 0.8893(3) 0.3100(2) 0.0354(14) Uani 1 1 d . . . . .
N13 N 0.5082(2) 0.7310(3) 0.41333(18) 0.0334(14) Uani 1 1 d . . . . .
N14 N 0.6376(2) 0.8152(4) 0.4889(2) 0.0490(17) Uani 1 1 d . . . . .
N17 N 0.5676(2) 0.6528(3) 0.24618(17) 0.0236(12) Uani 1 1 d . . . . .
N18 N 0.3646(2) 0.8198(3) 0.2697(2) 0.0336(14) Uani 1 1 d . . . . .
N19 N 0.7072(2) 0.6350(3) 0.3409(2) 0.0349(14) Uani 1 1 d . . . . .
N20 N 0.3531(2) 0.4990(3) 0.26258(19) 0.0320(13) Uani 1 1 d . . . . .
N21 N 0.4117(2) 0.6450(3) 0.3669(2) 0.0370(14) Uani 1 1 d . . . . .
N22 N 0.2865(3) 0.7304(5) 0.3390(2) 0.070(2) Uani 1 1 d . . . . .
N23 N 0.2243(2) 0.7578(3) 0.2100(2) 0.0412(15) Uani 1 1 d . . . . .
N24 N 0.2295(3) 0.5652(4) 0.2634(3) 0.062(2) Uani 1 1 d . . . . .
N15A N 0.6881(10) 0.9158(16) 0.4171(9) 0.117(11) Uani 0.5 1 d . . P B 1
N16A N 0.5509(11) 0.9725(13) 0.4188(9) 0.115(9) Uani 0.5 1 d . U P B 1
N15B N 0.6636(9) 0.9506(11) 0.4121(8) 0.066(6) Uani 0.5 1 d . U P B 2
N16B N 0.5280(6) 0.9502(10) 0.4264(5) 0.052(4) Uani 0.5 1 d . U P B 2
C1 C 0.5331(2) 0.5337(3) 0.3223(2) 0.0242(14) Uani 1 1 d . . . . .
C2 C 0.4863(3) 0.4231(3) 0.3250(2) 0.0253(14) Uani 1 1 d . . . . .
C3 C 0.5912(2) 0.4286(3) 0.3255(2) 0.0269(14) Uani 1 1 d . . . . .
C4 C 0.6192(3) 0.5264(4) 0.3866(2) 0.0308(16) Uani 1 1 d . . . . .
C5 C 0.5302(2) 0.5337(3) 0.4016(2) 0.0266(15) Uani 1 1 d . . . . .
C6 C 0.5214(3) 0.4066(4) 0.4108(2) 0.0373(17) Uani 1 1 d . . . . .
C7 C 0.5685(3) 0.3461(4) 0.3715(3) 0.0422(19) Uani 1 1 d . U . . .
C8 C 0.6169(4) 0.4322(5) 0.4347(3) 0.069(3) Uani 1 1 d . U . . .
C9 C 0.5451(2) 0.7566(3) 0.3276(2) 0.0235(14) Uani 1 1 d . . . . .
C10 C 0.6357(3) 0.7591(4) 0.3904(2) 0.0344(17) Uani 1 1 d . . . . .
C11 C 0.4106(2) 0.8704(3) 0.1764(2) 0.0292(15) Uani 1 1 d . . . . .
C12 C 0.5048(3) 0.8697(3) 0.3351(2) 0.0296(15) Uani 1 1 d . . . . .
C13 C 0.5315(3) 0.7671(3) 0.4014(2) 0.0300(15) Uani 1 1 d . . . . .
C14 C 0.6163(3) 0.8213(4) 0.4513(2) 0.0348(17) Uani 1 1 d . . . . .
C17 C 0.6052(2) 0.6571(3) 0.2428(2) 0.0212(13) Uani 1 1 d . . . . .
C18 C 0.3512(2) 0.7647(3) 0.2689(2) 0.0256(14) Uani 1 1 d . . . . .
C19 C 0.6974(2) 0.6439(3) 0.3037(2) 0.0244(14) Uani 1 1 d . . . . .
C20 C 0.3434(2) 0.5555(3) 0.2651(2) 0.0218(13) Uani 1 1 d . . . . .
C21 C 0.3806(3) 0.6484(3) 0.3317(2) 0.0271(15) Uani 1 1 d . . . . .
C22 C 0.2996(3) 0.7072(4) 0.3140(2) 0.0408(19) Uani 1 1 d . . . . .
C23 C 0.2583(2) 0.7238(3) 0.2290(2) 0.0278(15) Uani 1 1 d . . . . .
C24 C 0.2623(3) 0.5989(3) 0.2640(3) 0.0354(17) Uani 1 1 d . . . . .
C15A C 0.6494(7) 0.8866(11) 0.4031(7) 0.055(6) Uani 0.5 1 d D U P B 1
C16A C 0.5607(9) 0.9249(9) 0.4052(7) 0.050(6) Uani 0.5 1 d D U P B 1
C15B C 0.6319(7) 0.9122(9) 0.4003(6) 0.033(4) Uani 0.5 1 d . U P B 2
C16B C 0.5437(6) 0.9086(9) 0.4110(6) 0.031(4) Uani 0.5 1 d . U P B 2
C1M C 0.4639(4) 1.0515(6) 0.2923(4) 0.101(4) Uani 1 1 d D . . . .
H1MA H 0.492226 1.036372 0.285627 0.151 Uiso 1 1 calc R U . . .
H1MB H 0.469599 1.038362 0.322640 0.151 Uiso 1 1 calc R U . . .
H1MC H 0.460765 1.101098 0.289446 0.151 Uiso 1 1 calc R U . . .
C2M C 0.3887(4) 0.9148(5) 0.3594(3) 0.072(3) Uani 1 1 d D . . . .
H2MA H 0.386474 0.866255 0.352046 0.109 Uiso 1 1 calc R U . . .
H2MB H 0.364955 0.925671 0.372763 0.109 Uiso 1 1 calc R U . . .
H2MC H 0.422894 0.925582 0.380264 0.109 Uiso 1 1 calc R U . . .
C3M C 0.2852(3) 0.9199(5) 0.1844(3) 0.064(3) Uani 1 1 d D . . . .
H3MA H 0.296102 0.924360 0.159986 0.096 Uiso 1 1 calc R U . . .
H3MB H 0.251937 0.940442 0.175973 0.096 Uiso 1 1 calc R U . . .
H3MC H 0.283684 0.871681 0.191252 0.096 Uiso 1 1 calc R U . . .
C6M C 0.5725(4) 0.6787(7) 0.5159(3) 0.103(4) Uani 1 1 d D U . . .
H6MA H 0.587395 0.669884 0.494459 0.155 Uiso 1 1 calc R U . . .
H6MB H 0.591978 0.655010 0.543641 0.155 Uiso 1 1 calc R U . . .
H6MC H 0.572916 0.727716 0.521479 0.155 Uiso 1 1 calc R U . . .
C7M C 0.7321(9) 0.6837(12) 0.5050(7) 0.092(6) Uani 0.5 1 d D U P F 1
H7MB H 0.754656 0.717915 0.501241 0.138 Uiso 0.5 1 calc R U P F 1
H7MC H 0.744439 0.670323 0.536163 0.138 Uiso 0.5 1 calc R U P F 1
H7MD H 0.698305 0.702825 0.495686 0.138 Uiso 0.5 1 calc R U P F 1
C8M C 0.7892(4) 0.7505(5) 0.4038(3) 0.063(3) Uani 1 1 d D . . . .
H8MA H 0.791873 0.734381 0.376734 0.094 Uiso 1 1 calc R U . . .
H8MB H 0.820164 0.774015 0.422357 0.094 Uiso 1 1 calc R U . . .
H8MC H 0.760747 0.781897 0.396167 0.094 Uiso 1 1 calc R U . . .
C9M C 0.7499(5) 0.4853(6) 0.3901(4) 0.118(5) Uani 1 1 d D . . . .
H9MA H 0.728912 0.500334 0.360052 0.177 Uiso 1 1 calc R U . . .
H9MB H 0.731385 0.451933 0.399894 0.177 Uiso 1 1 calc R U . . .
H9MC H 0.780641 0.464368 0.390388 0.177 Uiso 1 1 calc R U . . .
C10M C 0.2489(3) 0.4032(5) 0.2124(3) 0.052(2) Uani 1 1 d D . . . .
H10A H 0.229476 0.432539 0.187346 0.078 Uiso 1 1 calc R U . . .
H10B H 0.257615 0.428636 0.240028 0.078 Uiso 1 1 calc R U . . .
H10C H 0.228768 0.363349 0.212669 0.078 Uiso 1 1 calc R U . . .
C11M C 0.3629(4) 0.3904(6) 0.3493(3) 0.076(3) Uani 1 1 d D . . . .
H11A H 0.334850 0.392450 0.358628 0.114 Uiso 1 1 calc R U . . .
H11B H 0.376729 0.436166 0.350256 0.114 Uiso 1 1 calc R U . . .
H11C H 0.389051 0.360346 0.369181 0.114 Uiso 1 1 calc R U . . .
C12M C 0.3555(5) 0.2385(6) 0.2222(5) 0.137(6) Uani 1 1 d D U . . .
H12A H 0.354472 0.247283 0.192646 0.205 Uiso 1 1 calc R U . . .
H12B H 0.321216 0.238744 0.221086 0.205 Uiso 1 1 calc R U . . .
H12C H 0.370837 0.193942 0.232583 0.205 Uiso 1 1 calc R U . . .
C4N C 0.4341(6) 0.5088(4) 0.4592(5) 0.123(4) Uani 1 1 d D U . . .
H4NA H 0.413358 0.488085 0.430753 0.185 Uiso 1 1 calc R U . . .
H4NB H 0.422359 0.493506 0.481787 0.185 Uiso 1 1 calc R U . . .
H4NC H 0.469154 0.495243 0.467776 0.185 Uiso 1 1 calc R U . . .
C5M C 0.4066(6) 0.7863(6) 0.4268(5) 0.146(5) Uani 1 1 d D U . . .
H5MA H 0.410767 0.785880 0.398789 0.219 Uiso 1 1 calc R U . . .
H5MB H 0.423647 0.826100 0.444201 0.219 Uiso 1 1 calc R U . . .
H5MC H 0.370748 0.788354 0.420927 0.219 Uiso 1 1 calc R U . . .
C7N C 0.6921(7) 0.6264(13) 0.4958(6) 0.081(5) Uani 0.5 1 d D U P F 2
H7NA H 0.701863 0.659978 0.519791 0.121 Uiso 0.5 1 calc R U P F 2
H7NB H 0.688624 0.581648 0.507369 0.121 Uiso 0.5 1 calc R U P F 2
H7NC H 0.659932 0.639801 0.472486 0.121 Uiso 0.5 1 calc R U P F 2
O2S O 0.4114(7) 0.2093(9) 0.3225(6) 0.187(7) Uiso 0.75 1 d . . P G 1
C2S C 0.4535(9) 0.2338(12) 0.3648(8) 0.144(8) Uiso 0.75 1 d . . P G 1
O3S O 0.2605(3) 0.3222(4) 0.1262(2) 0.082(2) Uiso 1 1 d D . . . .
C3S C 0.2889(5) 0.2983(8) 0.1017(5) 0.116(5) Uiso 1 1 d D . . . .
O4S O 0.3638(10) 0.7495(14) 0.5149(9) 0.193(11) Uiso 0.5 1 d D . P H 2
C4S C 0.3515(11) 0.7085(15) 0.4788(9) 0.113(9) Uiso 0.5 1 d D . P H 2
O5S O 0.3881(3) 1.0833(4) 0.3553(3) 0.096(2) Uiso 1 1 d . . . I 2
C5S C 0.3423(7) 1.1036(10) 0.3591(6) 0.157(7) Uiso 1 1 d . . . I 2
O6S O 0.3813(14) 1.0951(17) 0.1901(9) 0.072(10) Uiso 0.25 1 d D . P J 2
C6S C 0.378(3) 1.074(3) 0.1490(14) 0.12(2) Uiso 0.25 1 d D . P J 2
O7S O 0.3952(7) 1.0841(10) 0.1850(6) 0.092(7) Uiso 0.5 1 d D . P K 1
C7S C 0.3419(8) 1.0877(13) 0.1604(8) 0.094(7) Uiso 0.5 1 d D . P K 1
O8S O 0.4335(7) 1.1446(9) 0.1413(6) 0.102(5) Uiso 0.5 1 d D . P L 1
C8S C 0.4308(12) 1.1163(16) 0.1012(8) 0.128(10) Uiso 0.5 1 d D . P L 1
O9S O 0.469(2) 1.087(3) 0.4721(14) 0.18(2) Uiso 0.25 1 d D . P M 2
C9S C 0.4562(12) 1.0477(16) 0.4342(10) 0.033(7) Uiso 0.25 1 d D . P M 2
H12M H 0.406(2) 0.2678(18) 0.2729(14) 0.049 Uiso 1 1 d D U . . .
O10S O 0.4706(8) 1.0675(11) 0.4300(7) 0.037(5) Uiso 0.25 1 d D . P N 1
C10S C 0.490(2) 1.107(3) 0.4682(14) 0.097(17) Uiso 0.25 1 d D . P N 1
O11S O 0.7140(19) 1.010(2) 0.4971(15) 0.142(15) Uiso 0.25 1 d D . P O 2
C11S C 0.704(3) 1.077(3) 0.483(2) 0.15(3) Uiso 0.25 1 d D . P O 2
O12S O 0.7494(7) 1.0031(10) 0.4771(6) 0.118(6) Uiso 0.5 1 d D . P P 1
C12S C 0.7321(13) 1.0625(15) 0.4907(12) 0.126(12) Uiso 0.5 1 d D . P P 1
O13S O 0.8296(8) 1.0920(10) 0.4371(6) 0.199(7) Uiso 0.75 1 d D . P Q 1
C13S C 0.7921(9) 1.0699(13) 0.3976(8) 0.156(9) Uiso 0.75 1 d D . P Q 1
O14S O 0.8816(14) 0.4750(19) 0.4813(12) 0.108(11) Uiso 0.25 1 d D . P R 2
C14S C 0.867(2) 0.534(3) 0.455(2) 0.13(2) Uiso 0.25 1 d D . P R 2
O15S O 0.8285(15) 0.490(2) 0.4984(12) 0.124(13) Uiso 0.25 1 d D . P S 1
C15S C 0.8579(12) 0.5256(16) 0.4807(10) 0.041(7) Uiso 0.25 1 d D . P S 1
O1SA O 0.500000 0.2620(15) 0.250000 0.119(9) Uiso 0.5 2 d DS . P T 1
O1SB O 0.466(2) 0.235(3) 0.2331(10) 0.21(3) Uiso 0.25 1 d D . P T 2
C1S C 0.4811(11) 0.2398(14) 0.2803(8) 0.107(9) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.160(7) . ?
Re1 C2 2.130(7) . ?
Re1 C3 2.141(7) . ?
Re1 C4 2.135(7) . ?
Re1 C5 2.149(7) . ?
Re1 C6 2.160(7) . ?
Re1 C7 2.120(7) . ?
Re1 C8 2.096(9) . ?
Re2 C9 2.169(7) . ?
Re2 C10 2.134(8) . ?
Re2 C11 2.136(7) 2_655 ?
Re2 C12 2.133(7) . ?
Re2 C13 2.137(7) . ?
Re2 C14 2.156(7) . ?
Re2 C15B 2.118(16) . ?
Re2 C16B 2.211(18) . ?
Re3 C17 2.161(6) 2_655 ?
Re3 C18 2.137(6) . ?
Re3 C19 2.126(6) 2_655 ?
Re3 C20 2.143(6) . ?
Re3 C21 2.135(7) . ?
Re3 C22 2.153(7) . ?
Re3 C23 2.159(7) . ?
Re3 C24 2.137(7) . ?
W1 C1 2.160(7) . ?
W1 C2 2.130(7) . ?
W1 C3 2.141(7) . ?
W1 C4 2.135(7) . ?
W1 C5 2.149(7) . ?
W1 C6 2.160(7) . ?
W1 C7 2.120(7) . ?
W1 C8 2.096(9) . ?
W2 C9 2.169(7) . ?
W2 C10 2.134(8) . ?
W2 C11 2.136(7) 2_655 ?
W2 C12 2.133(7) . ?
W2 C13 2.137(7) . ?
W2 C14 2.156(7) . ?
W2 C15A 2.178(15) . ?
W2 C16A 2.103(14) . ?
W3 C17 2.161(6) 2_655 ?
W3 C18 2.137(6) . ?
W3 C19 2.126(6) 2_655 ?
W3 C20 2.143(6) . ?
W3 C21 2.135(7) . ?
W3 C22 2.153(7) . ?
W3 C23 2.159(7) . ?
W3 C24 2.137(7) . ?
Fe1 N1 1.997(5) . ?
Fe1 N1 1.997(5) 2_655 ?
Fe1 N9 2.001(5) 2_655 ?
Fe1 N9 2.001(5) . ?
Fe1 N17 1.996(5) . ?
Fe1 N17 1.996(5) 2_655 ?
Fe2 O1M 2.118(5) . ?
Fe2 O2M 2.134(5) . ?
Fe2 O3M 2.109(5) . ?
Fe2 N11 2.125(6) . ?
Fe2 N12 2.118(6) . ?
Fe2 N18 2.131(6) . ?
Fe3 O4M 2.124(5) . ?
Fe3 O5M 2.129(5) . ?
Fe3 O6M 2.118(5) . ?
Fe3 N5 2.140(6) . ?
Fe3 N13 2.122(6) . ?
Fe3 N21 2.123(6) . ?
Fe4 O7M 2.130(5) . ?
Fe4 O8M 2.135(5) . ?
Fe4 O9M 2.124(5) . ?
Fe4 N4 2.122(6) . ?
Fe4 N10 2.137(6) . ?
Fe4 N19 2.122(6) . ?
Fe5 O10M 2.111(5) . ?
Fe5 O11M 2.146(5) . ?
Fe5 O12M 2.109(5) . ?
Fe5 N2 2.134(6) . ?
Fe5 N3 2.129(6) 2_655 ?
Fe5 N20 2.143(6) . ?
O1M H1M 0.856(9) . ?
O1M C1M 1.413(11) . ?
O2M H2M 0.857(9) . ?
O2M C2M 1.425(10) . ?
O3M H3M 0.856(9) . ?
O3M C3M 1.422(9) . ?
O4M H4M 0.867(10) . ?
O4M C4N 1.396(8) . ?
O5M H5M 0.864(10) . ?
O5M C5M 1.405(8) . ?
O6M H6M 0.853(9) . ?
O6M C6M 1.373(10) . ?
O7M H7M 0.855(10) . ?
O7M H7MA 0.854(10) . ?
O7M C7M 1.46(2) . ?
O7M C7N 1.450(14) . ?
O8M H8M 0.854(9) . ?
O8M C8M 1.411(9) . ?
O9M H9M 0.853(9) . ?
O9M C9M 1.435(11) . ?
O10M H10M 0.855(9) . ?
O10M C10M 1.427(8) . ?
O11M H11M 0.856(9) . ?
O11M C11M 1.403(9) . ?
O12M C12M 1.355(11) . ?
O12M H12M 0.851(18) . ?
N1 C1 1.133(8) . ?
N2 C2 1.145(8) . ?
N3 C3 1.146(8) . ?
N4 C4 1.154(9) . ?
N5 C5 1.136(8) . ?
N6 C6 1.125(9) . ?
N7 C7 1.137(9) . ?
N8 C8 1.153(12) . ?
N9 C9 1.131(8) . ?
N10 C10 1.147(9) . ?
N11 C11 1.142(8) . ?
N12 C12 1.142(8) . ?
N13 C13 1.139(8) . ?
N14 C14 1.137(9) . ?
N17 C17 1.134(8) . ?
N18 C18 1.137(8) . ?
N19 C19 1.145(8) . ?
N20 C20 1.145(8) . ?
N21 C21 1.143(8) . ?
N22 C22 1.121(9) . ?
N23 C23 1.139(8) . ?
N24 C24 1.143(9) . ?
N15A C15A 1.17(3) . ?
N16A C16A 1.11(3) . ?
N15B C15B 1.12(3) . ?
N16B C16B 1.14(2) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M H1MC 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 . ?
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 . ?
C4N H4NA 0.9700 . ?
C4N H4NB 0.9700 . ?
C4N H4NC 0.9700 . ?
C5M H5MA 0.9700 . ?
C5M H5MB 0.9700 . ?
C5M H5MC 0.9700 . ?
C7N H7NA 0.9700 . ?
C7N H7NB 0.9700 . ?
C7N H7NC 0.9700 . ?
O2S C2S 1.51(3) . ?
O3S C3S 1.429(12) . ?
O4S C4S 1.349(18) . ?
O5S C5S 1.427(18) . ?
O6S C6S 1.37(2) . ?
O7S C7S 1.422(17) . ?
O8S C8S 1.390(13) . ?
O9S C9S 1.380(19) . ?
O10S C10S 1.382(19) . ?
O11S C11S 1.39(2) . ?
O12S C12S 1.401(18) . ?
O13S C13S 1.380(16) . ?
O14S C14S 1.39(2) . ?
O15S C15S 1.380(19) . ?
O1SA C1S 1.373(17) 2_655 ?
O1SA C1S 1.373(17) . ?
O1SB O1SB 1.80(11) 2_655 ?
O1SB C1S 1.43(2) . ?
O1SB C1S 1.73(6) 2_655 ?

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 130.3(3) . . ?
C2 Re1 C1 73.2(2) . . ?
C2 Re1 C3 89.6(2) . . ?
C2 Re1 C4 145.0(2) . . ?
C2 Re1 C5 95.1(2) . . ?
C2 Re1 C6 74.4(3) . . ?
C3 Re1 C1 74.9(2) . . ?
C3 Re1 C5 146.7(2) . . ?
C3 Re1 C6 140.9(3) . . ?
C4 Re1 C1 72.3(2) . . ?
C4 Re1 C3 76.2(2) . . ?
C4 Re1 C5 81.3(2) . . ?
C4 Re1 C6 134.8(3) . . ?
C5 Re1 C1 75.0(2) . . ?
C5 Re1 C6 71.5(3) . . ?
C7 Re1 C1 135.1(3) . . ?
C7 Re1 C2 78.8(3) . . ?
C7 Re1 C3 70.5(3) . . ?
C7 Re1 C4 123.9(3) . . ?
C7 Re1 C5 142.7(3) . . ?
C7 Re1 C6 71.5(3) . . ?
C8 Re1 C1 141.3(3) . . ?
C8 Re1 C2 144.9(3) . . ?
C8 Re1 C3 104.0(4) . . ?
C8 Re1 C4 70.0(3) . . ?
C8 Re1 C5 90.8(4) . . ?
C8 Re1 C6 74.9(3) . . ?
C8 Re1 C7 75.8(4) . . ?
C9 Re2 C16B 133.7(5) . . ?
C10 Re2 C9 74.1(2) . . ?
C10 Re2 C11 88.6(3) . 2_655 ?
C10 Re2 C13 95.4(3) . . ?
C10 Re2 C14 73.6(3) . . ?
C10 Re2 C16B 146.5(5) . . ?
C11 Re2 C9 73.7(2) 2_655 . ?
C11 Re2 C13 145.1(2) 2_655 . ?
C11 Re2 C14 140.3(3) 2_655 . ?
C11 Re2 C16B 114.6(5) 2_655 . ?
C12 Re2 C9 72.4(2) . . ?
C12 Re2 C10 145.7(2) . . ?
C12 Re2 C11 75.1(2) . 2_655 ?
C12 Re2 C13 82.6(3) . . ?
C12 Re2 C14 136.4(3) . . ?
C12 Re2 C16B 67.0(5) . . ?
C13 Re2 C9 74.2(2) . . ?
C13 Re2 C14 73.2(3) . . ?
C13 Re2 C16B 79.4(5) . . ?
C14 Re2 C9 130.9(2) . . ?
C14 Re2 C16B 73.2(5) . . ?
C15B Re2 C9 140.7(5) . . ?
C15B Re2 C10 89.9(5) . . ?
C15B Re2 C12 111.7(5) . . ?
C15B Re2 C13 144.2(5) . . ?
C15B Re2 C14 74.5(5) . . ?
C15B Re2 C16B 76.9(7) . . ?
C18 Re3 C17 72.6(2) . 2_655 ?
C18 Re3 C20 144.4(2) . . ?
C18 Re3 C22 78.4(3) . . ?
C18 Re3 C23 74.0(2) . . ?
C19 Re3 C17 75.2(2) 2_655 2_655 ?
C19 Re3 C18 98.6(2) 2_655 . ?
C19 Re3 C20 78.4(2) 2_655 . ?
C19 Re3 C21 146.7(2) 2_655 . ?
C19 Re3 C22 143.7(3) 2_655 . ?
C19 Re3 C23 71.5(2) 2_655 . ?
C19 Re3 C24 89.6(3) 2_655 . ?
C20 Re3 C17 72.4(2) . 2_655 ?
C20 Re3 C22 124.4(3) . . ?
C20 Re3 C23 135.1(2) . . ?
C21 Re3 C17 75.3(2) . 2_655 ?
C21 Re3 C18 87.0(2) . . ?
C21 Re3 C20 78.2(2) . . ?
C21 Re3 C22 69.6(3) . . ?
C21 Re3 C23 140.7(2) . . ?
C21 Re3 C24 104.4(3) . . ?
C22 Re3 C17 135.1(3) . 2_655 ?
C22 Re3 C23 73.0(3) . . ?
C23 Re3 C17 127.8(2) . 2_655 ?
C24 Re3 C17 141.9(2) . 2_655 ?
C24 Re3 C18 145.1(2) . . ?
C24 Re3 C20 70.4(2) . . ?
C24 Re3 C22 75.2(3) . . ?
C24 Re3 C23 76.8(3) . . ?
C1 W1 C6 130.3(3) . . ?
C2 W1 C1 73.2(2) . . ?
C2 W1 C3 89.6(2) . . ?
C2 W1 C4 145.0(2) . . ?
C2 W1 C5 95.1(2) . . ?
C2 W1 C6 74.4(3) . . ?
C3 W1 C1 74.9(2) . . ?
C3 W1 C5 146.7(2) . . ?
C3 W1 C6 140.9(3) . . ?
C4 W1 C1 72.3(2) . . ?
C4 W1 C3 76.2(2) . . ?
C4 W1 C5 81.3(2) . . ?
C4 W1 C6 134.8(3) . . ?
C5 W1 C1 75.0(2) . . ?
C5 W1 C6 71.5(3) . . ?
C7 W1 C1 135.1(3) . . ?
C7 W1 C2 78.8(3) . . ?
C7 W1 C3 70.5(3) . . ?
C7 W1 C4 123.9(3) . . ?
C7 W1 C5 142.7(3) . . ?
C7 W1 C6 71.5(3) . . ?
C8 W1 C1 141.3(3) . . ?
C8 W1 C2 144.9(3) . . ?
C8 W1 C3 104.0(4) . . ?
C8 W1 C4 70.0(3) . . ?
C8 W1 C5 90.8(4) . . ?
C8 W1 C6 74.9(3) . . ?
C8 W1 C7 75.8(4) . . ?
C9 W2 C15A 130.3(6) . . ?
C10 W2 C9 74.1(2) . . ?
C10 W2 C11 88.6(3) . 2_655 ?
C10 W2 C13 95.4(3) . . ?
C10 W2 C14 73.6(3) . . ?
C10 W2 C15A 71.5(7) . . ?
C11 W2 C9 73.7(2) 2_655 . ?
C11 W2 C13 145.1(2) 2_655 . ?
C11 W2 C14 140.3(3) 2_655 . ?
C11 W2 C15A 70.7(6) 2_655 . ?
C12 W2 C9 72.4(2) . . ?
C12 W2 C10 145.7(2) . . ?
C12 W2 C11 75.1(2) . 2_655 ?
C12 W2 C13 82.6(3) . . ?
C12 W2 C14 136.4(3) . . ?
C12 W2 C15A 127.6(6) . . ?
C13 W2 C9 74.2(2) . . ?
C13 W2 C14 73.2(3) . . ?
C13 W2 C15A 143.1(6) . . ?
C14 W2 C9 130.9(2) . . ?
C14 W2 C15A 70.0(6) . . ?
C16A W2 C9 143.2(6) . . ?
C16A W2 C10 142.7(6) . . ?
C16A W2 C11 100.6(7) . 2_655 ?
C16A W2 C12 71.0(6) . . ?
C16A W2 C13 96.9(7) . . ?
C16A W2 C14 76.6(6) . . ?
C16A W2 C15A 77.6(9) . . ?
C18 W3 C17 72.6(2) . 2_655 ?
C18 W3 C20 144.4(2) . . ?
C18 W3 C22 78.4(3) . . ?
C18 W3 C23 74.0(2) . . ?
C19 W3 C17 75.2(2) 2_655 2_655 ?
C19 W3 C18 98.6(2) 2_655 . ?
C19 W3 C20 78.4(2) 2_655 . ?
C19 W3 C21 146.7(2) 2_655 . ?
C19 W3 C22 143.7(3) 2_655 . ?
C19 W3 C23 71.5(2) 2_655 . ?
C19 W3 C24 89.6(3) 2_655 . ?
C20 W3 C17 72.4(2) . 2_655 ?
C20 W3 C22 124.4(3) . . ?
C20 W3 C23 135.1(2) . . ?
C21 W3 C17 75.3(2) . 2_655 ?
C21 W3 C18 87.0(2) . . ?
C21 W3 C20 78.2(2) . . ?
C21 W3 C22 69.6(3) . . ?
C21 W3 C23 140.7(2) . . ?
C21 W3 C24 104.4(3) . . ?
C22 W3 C17 135.1(3) . 2_655 ?
C22 W3 C23 73.0(3) . . ?
C23 W3 C17 127.8(2) . 2_655 ?
C24 W3 C17 141.9(2) . 2_655 ?
C24 W3 C18 145.1(2) . . ?
C24 W3 C20 70.4(2) . . ?
C24 W3 C22 75.2(3) . . ?
C24 W3 C23 76.8(3) . . ?
N1 Fe1 N1 88.1(3) . 2_655 ?
N1 Fe1 N9 88.4(2) 2_655 2_655 ?
N1 Fe1 N9 88.4(2) . . ?
N1 Fe1 N9 175.4(2) 2_655 . ?
N1 Fe1 N9 175.4(2) . 2_655 ?
N9 Fe1 N9 95.2(3) 2_655 . ?
N17 Fe1 N1 92.6(2) . . ?
N17 Fe1 N1 89.7(2) 2_655 . ?
N17 Fe1 N1 92.6(2) 2_655 2_655 ?
N17 Fe1 N1 89.7(2) . 2_655 ?
N17 Fe1 N9 87.5(2) 2_655 2_655 ?
N17 Fe1 N9 90.3(2) . 2_655 ?
N17 Fe1 N9 90.3(2) 2_655 . ?
N17 Fe1 N9 87.5(2) . . ?
N17 Fe1 N17 176.7(3) . 2_655 ?
O1M Fe2 O2M 86.2(2) . . ?
O1M Fe2 N11 91.9(2) . . ?
O1M Fe2 N18 176.4(2) . . ?
O3M Fe2 O1M 86.7(2) . . ?
O3M Fe2 O2M 87.1(2) . . ?
O3M Fe2 N11 88.4(2) . . ?
O3M Fe2 N12 176.4(2) . . ?
O3M Fe2 N18 91.6(2) . . ?
N11 Fe2 O2M 175.3(2) . . ?
N11 Fe2 N18 91.3(2) . . ?
N12 Fe2 O1M 91.0(2) . . ?
N12 Fe2 O2M 89.9(2) . . ?
N12 Fe2 N11 94.5(2) . . ?
N12 Fe2 N18 90.4(2) . . ?
N18 Fe2 O2M 90.5(2) . . ?
O4M Fe3 O5M 83.8(2) . . ?
O4M Fe3 N5 94.0(2) . . ?
O5M Fe3 N5 177.0(2) . . ?
O6M Fe3 O4M 85.6(2) . . ?
O6M Fe3 O5M 86.7(2) . . ?
O6M Fe3 N5 91.1(2) . . ?
O6M Fe3 N13 91.6(2) . . ?
O6M Fe3 N21 175.2(2) . . ?
N13 Fe3 O4M 173.9(2) . . ?
N13 Fe3 O5M 90.7(2) . . ?
N13 Fe3 N5 91.5(2) . . ?
N13 Fe3 N21 92.8(2) . . ?
N21 Fe3 O4M 89.9(2) . . ?
N21 Fe3 O5M 91.1(3) . . ?
N21 Fe3 N5 90.9(2) . . ?
O7M Fe4 O8M 87.0(2) . . ?
O7M Fe4 N10 94.4(2) . . ?
O8M Fe4 N10 92.2(2) . . ?
O9M Fe4 O7M 85.0(2) . . ?
O9M Fe4 O8M 88.5(2) . . ?
O9M Fe4 N10 179.1(3) . . ?
N4 Fe4 O7M 89.2(2) . . ?
N4 Fe4 O8M 175.6(2) . . ?
N4 Fe4 O9M 89.0(2) . . ?
N4 Fe4 N10 90.4(2) . . ?
N4 Fe4 N19 93.7(2) . . ?
N19 Fe4 O7M 174.5(2) . . ?
N19 Fe4 O8M 89.9(2) . . ?
N19 Fe4 O9M 90.4(2) . . ?
N19 Fe4 N10 90.3(2) . . ?
O10M Fe5 O11M 87.4(2) . . ?
O10M Fe5 N2 179.4(2) . . ?
O10M Fe5 N3 90.1(2) . 2_655 ?
O10M Fe5 N20 88.8(2) . . ?
O12M Fe5 O10M 90.4(2) . . ?
O12M Fe5 O11M 84.2(2) . . ?
O12M Fe5 N2 90.0(2) . . ?
O12M Fe5 N3 92.1(2) . 2_655 ?
O12M Fe5 N20 173.3(2) . . ?
N2 Fe5 O11M 92.2(2) . . ?
N2 Fe5 N20 90.7(2) . . ?
N3 Fe5 O11M 175.5(2) 2_655 . ?
N3 Fe5 N2 90.3(2) 2_655 . ?
N3 Fe5 N20 94.5(2) 2_655 . ?
N20 Fe5 O11M 89.1(2) . . ?
Fe2 O1M H1M 123.3(16) . . ?
C1M O1M Fe2 127.3(6) . . ?
C1M O1M H1M 109.4(16) . . ?
Fe2 O2M H2M 127.7(17) . . ?
C2M O2M Fe2 122.3(5) . . ?
C2M O2M H2M 109.6(16) . . ?
Fe2 O3M H3M 123.7(16) . . ?
C3M O3M Fe2 126.6(5) . . ?
C3M O3M H3M 109.3(16) . . ?
Fe3 O4M H4M 118.2(18) . . ?
C4N O4M Fe3 130.5(6) . . ?
C4N O4M H4M 105.0(17) . . ?
Fe3 O5M H5M 125.3(19) . . ?
C5M O5M Fe3 124.9(7) . . ?
C5M O5M H5M 106.7(17) . . ?
Fe3 O6M H6M 120.9(16) . . ?
C6M O6M Fe3 129.1(5) . . ?
C6M O6M H6M 109.7(16) . . ?
Fe4 O7M H7M 129(2) . . ?
Fe4 O7M H7MA 129.4(19) . . ?
C7M O7M Fe4 122.2(10) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 124.2(9) . . ?
C7N O7M H7MA 106.1(18) . . ?
Fe4 O8M H8M 123.2(16) . . ?
C8M O8M Fe4 127.1(5) . . ?
C8M O8M H8M 109.2(16) . . ?
Fe4 O9M H9M 128.4(17) . . ?
C9M O9M Fe4 122.6(6) . . ?
C9M O9M H9M 109.0(16) . . ?
Fe5 O10M H10M 122.7(15) . . ?
C10M O10M Fe5 128.5(4) . . ?
C10M O10M H10M 108.3(15) . . ?
Fe5 O11M H11M 122.3(16) . . ?
C11M O11M Fe5 127.8(5) . . ?
C11M O11M H11M 109.3(16) . . ?
Fe5 O12M H12M 120(3) . . ?
C12M O12M Fe5 131.4(7) . . ?
C12M O12M H12M 107(3) . . ?
C1 N1 Fe1 178.2(5) . . ?
C2 N2 Fe5 171.6(6) . . ?
C3 N3 Fe5 172.6(6) . 2_655 ?
C4 N4 Fe4 177.5(6) . . ?
C5 N5 Fe3 169.5(6) . . ?
C9 N9 Fe1 175.5(5) . . ?
C10 N10 Fe4 170.7(6) . . ?
C11 N11 Fe2 176.3(6) . . ?
C12 N12 Fe2 175.7(6) . . ?
C13 N13 Fe3 171.5(6) . . ?
C17 N17 Fe1 176.8(5) . . ?
C18 N18 Fe2 172.6(6) . . ?
C19 N19 Fe4 170.1(6) . . ?
C20 N20 Fe5 176.7(5) . . ?
C21 N21 Fe3 173.0(6) . . ?
N1 C1 Re1 176.8(5) . . ?
N1 C1 W1 176.8(5) . . ?
N2 C2 Re1 177.5(6) . . ?
N2 C2 W1 177.5(6) . . ?
N3 C3 Re1 179.1(6) . . ?
N3 C3 W1 179.1(6) . . ?
N4 C4 Re1 178.8(7) . . ?
N4 C4 W1 178.8(7) . . ?
N5 C5 Re1 176.9(6) . . ?
N5 C5 W1 176.9(6) . . ?
N6 C6 Re1 179.0(8) . . ?
N6 C6 W1 179.0(8) . . ?
N7 C7 Re1 178.4(7) . . ?
N7 C7 W1 178.4(7) . . ?
N8 C8 Re1 179.2(10) . . ?
N8 C8 W1 179.2(10) . . ?
N9 C9 Re2 176.7(6) . . ?
N9 C9 W2 176.7(6) . . ?
N10 C10 Re2 177.0(7) . . ?
N10 C10 W2 177.0(7) . . ?
N11 C11 Re2 178.7(6) . 2_655 ?
N12 C12 Re2 178.0(6) . . ?
N12 C12 W2 178.0(6) . . ?
N13 C13 Re2 178.3(7) . . ?
N13 C13 W2 178.3(7) . . ?
N14 C14 Re2 179.1(7) . . ?
N14 C14 W2 179.1(7) . . ?
N17 C17 Re3 177.5(5) . 2_655 ?
N18 C18 Re3 178.4(7) . . ?
N18 C18 W3 178.4(7) . . ?
N19 C19 Re3 177.5(6) . 2_655 ?
N20 C20 Re3 176.7(6) . . ?
N20 C20 W3 176.7(6) . . ?
N21 C21 Re3 176.2(6) . . ?
N21 C21 W3 176.2(6) . . ?
N22 C22 Re3 179.2(9) . . ?
N22 C22 W3 179.2(9) . . ?
N23 C23 Re3 178.6(7) . . ?
N23 C23 W3 178.6(7) . . ?
N24 C24 Re3 179.5(9) . . ?
N24 C24 W3 179.5(9) . . ?
N15A C15A W2 177(2) . . ?
N16A C16A W2 178(3) . . ?
N15B C15B Re2 175(2) . . ?
N16B C16B Re2 176.4(18) . . ?
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 . . ?
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 . . ?
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 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 . . ?
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 . . ?
C1S O1SA C1S 143(3) 2_655 . ?
C1S O1SB O1SB 63.6(19) . 2_655 ?
C1S O1SB O1SB 48(2) 2_655 2_655 ?
C1S O1SB C1S 111(3) . 2_655 ?
O1SA C1S O1SB 37.0(18) . 2_655 ?

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 O1SB C1S O1SB -7(5) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5RT
_database_code_depnum_ccdc_archive 'CCDC 2032202'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_5RT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      60.51 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_5RT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT315_5RT                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C12S Check 
RESPONSE: In order to handle with analysis of series hydrogen
atoms were omitted in crystallization solvent model and added 
separately to chemical formula.
;
_vrf_PLAT430_5RT                 
;
PROBLEM: Short Inter D...A Contact  O1S      ..N22      .       2.75 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_5RT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re1 W5, 15(C H3 O H)'
_chemical_formula_sum            'C87 H156 Fe9 N48 O39 Re W5'
_chemical_formula_weight         4106.69
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.820(2)
_cell_length_b                   19.5768(15)
_cell_length_c                   32.775(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.6470(10)
_cell_angle_gamma                90
_cell_volume                     16939(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.547
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    4.907
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7187.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8020
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42878
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11776
_reflns_number_total             14895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         14895
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.080
_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)+(0.0230P)²+314.7120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_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
2. Shared sites
{W3, Re3}
{W2, Re2}
{W1, Re1}
3. Restrained distances
 O1S-C1SA
 1.4 with sigma of 0.02
 H12M-O12M
 0.85 with sigma of 0.01
 C12M-O12M
 1.42 with sigma of 0.01
 C12N-O12M
 1.4 with sigma of 0.02
 C5M-O5M
 1.4 with sigma of 0.02
 C5N-O5M
 1.4 with sigma of 0.02
 O12M-H12A
 0.85 with sigma of 0.01
 O5M-H5MA
 0.85 with sigma of 0.01
 O5M-H5M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O12S-C12S
 1.4 with sigma of 0.02
 O11S-C11S
 1.4 with sigma of 0.02
 O10S-C10S
 1.4 with sigma of 0.02
 C2S-O2S
 1.4 with sigma of 0.02
 O7S-C7S
 1.4 with sigma of 0.02
 C8S-O8S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 C4S-O4S
 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
 O6M-H6M
 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
 O3M-H3M
 0.85 with sigma of 0.01
 H9M-O4S
 -2.1 with sigma of 0.02
 O12S-H2M
 -2.1 with sigma of 0.02
 O4M-C4M
 1.4 with sigma of 0.01
 O4M-H4M
 0.85 with sigma of 0.01
 O1M-H1M
 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
 H7M-O5S
 2.8 with sigma of 0.02
 Fe5-H12M
 2.62 with sigma of 0.02
 C12N-H12A
 1.865413 with sigma of 0.02
 Fe5-H12A
 2.626778 with sigma of 0.02
 Fe3-H5MA
 2.620099 with sigma of 0.02
 C2M-H2M
 1.898052 with sigma of 0.02
 C5N-H5MA
 1.85 with sigma of 0.02
 Fe2-H2M
 2.689286 with sigma of 0.02
 Fe3-H5M
 2.710676 with sigma of 0.02
 C5M-H5M
 1.85 with sigma of 0.02
 Fe4-H8M
 2.715087 with sigma of 0.02
 Fe3-H6M
 2.685727 with sigma of 0.02
 C3M-H3M
 1.898052 with sigma of 0.02
 C6M-H6M
 1.864468 with sigma of 0.02
 C8M-H8M
 1.889063 with sigma of 0.02
 C9M-H9M
 1.915429 with sigma of 0.02
 Fe4-H9M
 2.746224 with sigma of 0.02
 Fe2-H3M
 2.689286 with sigma of 0.02
 H12M-C12M
 1.8 with sigma of 0.04
 C4M-H4M
 1.850676 with sigma of 0.02
 Fe3-H4M
 2.677254 with sigma of 0.02
 C1M-H1M
 1.850189 with sigma of 0.02
 Fe2-H1M
 2.687733 with sigma of 0.02
 Fe4-H7M
 2.739782 with sigma of 0.02
 C7M-H7M
 1.905179 with sigma of 0.02
 Fe4-H7MA
 2.735673 with sigma of 0.02
 C7N-H7MA
 1.883777 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C12M \\sim O12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C12N \\sim O12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C5N \\sim O5M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
C5M \\sim O5M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(C7N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C12N) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
Uanis(C7M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(N16) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(N15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(W3) = Uanis(Re3)
Uanis(W2) = Uanis(Re2)
Uanis(W1) = Uanis(Re1)
5. Others
 Fixed Sof: W1(0.83333) W2(0.83333) W3(0.83333) H5M(0.75) H5MA(0.25) H7M(0.5)
 H7MA(0.5) H12A(0.25) C1SA(0.5) C7M(0.5) H7MB(0.5) H7MC(0.5) H7MD(0.5) C7N(0.5)
 H7NA(0.5) H7NB(0.5) H7NC(0.5) C12M(0.75) H12B(0.75) H12C(0.75) H12D(0.75)
 C5M(0.75) H5MB(0.75) H5MC(0.75) H5MD(0.75) O11S(0.75) C11S(0.75) O10S(0.5)
 C10S(0.5) O2S(0.25) C2S(0.25) O7S(0.75) C7S(0.75) C8S(0.5) O8S(0.5) O13S(0.5)
 C13S(0.5) O3S(0.5) C3S(0.5) C5S(0.5) O5S(0.5) C1SB(0.5) O4S(0.5) C4S(0.5)
 C12N(0.25) H12E(0.25) H12F(0.25) H12G(0.25) C9S(0.25) O9S(0.25) O6S(0.5)
 C6S(0.5) C5N(0.25) H5NA(0.25) H5NB(0.25) H5NC(0.25) H12M(0.75) Re2(0.16667)
 Re3(0.16667) Re1(0.16667)
6.a Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C6M(H6MA,H6MB,H6MC), C10M(H10A,H10B,H10C), C3M(H3MA,H3MB,
 H3MC), C2M(H2MA,H2MB,H2MC), C4M(H4MA,H4MB,H4MC), C8M(H8MA,H8MB,H8MC), C7M(H7MB,
 H7MC,H7MD), C7N(H7NA,H7NB,H7NC), C12M(H12B,H12C,H12D), C11M(H11A,H11B,H11C),
 C9M(H9MA,H9MB,H9MC), C5M(H5MB,H5MC,H5MD), C12N(H12E,H12F,H12G), C5N(H5NA,H5NB,
 H5NC)
6.b Idealised tetrahedral OH refined as rotating group:
 O10M(H10M), O11M(H11M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.43983(2) 0.45241(2) 0.12609(2) 0.02555(8) Uani 0.8333 1 d . . P A 1
W2 W 0.57857(2) 0.83417(2) 0.38102(2) 0.02838(8) Uani 0.8333 1 d . . P B 1
W3 W 0.67796(2) 0.66111(2) 0.23418(2) 0.02260(8) Uani 0.8333 1 d . . P C 1
Fe1 Fe 0.500000 0.64963(7) 0.250000 0.0163(3) Uani 1 2 d S T P . .
Fe2 Fe 0.60653(4) 0.91618(6) 0.23476(4) 0.0307(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47097(4) 0.65208(6) 0.43106(3) 0.0317(3) Uani 1 1 d D . . . .
Fe4 Fe 0.71482(4) 0.63112(6) 0.40750(4) 0.0324(3) Uani 1 1 d D . . . .
Fe5 Fe 0.62885(4) 0.39596(5) 0.24601(4) 0.0276(2) Uani 1 1 d D . . . .
O1M O 0.5812(3) 1.0166(4) 0.2385(3) 0.074(2) Uani 1 1 d D . . . .
H1M H 0.595(3) 1.043(3) 0.261(2) 0.111 Uiso 1 1 d D U . . .
O2M O 0.6225(3) 0.9525(4) 0.1799(2) 0.064(2) Uani 1 1 d D . . . .
O3M O 0.6795(2) 0.9509(3) 0.2764(2) 0.0557(17) Uani 1 1 d D . . . .
H3M H 0.6924(18) 0.988(3) 0.272(2) 0.083 Uiso 1 1 d D U . . .
O4M O 0.4306(3) 0.5803(4) 0.4538(3) 0.0628(19) Uani 1 1 d D . . . .
H4M H 0.4016(18) 0.5913(17) 0.453(3) 0.094 Uiso 1 1 d D U . . .
O5M O 0.4296(3) 0.7267(4) 0.4500(3) 0.075(2) Uani 1 1 d D U . . .
H5M H 0.434(4) 0.734(3) 0.4771(8) 0.113 Uiso 0.75 1 d D U P D 1
H5MA H 0.445(4) 0.763(10) 0.463(13) 0.113 Uiso 0.25 1 d D U P E 2
O6M O 0.5242(3) 0.6546(4) 0.49861(18) 0.0549(18) Uani 1 1 d D . . . .
H6M H 0.5159(14) 0.643(5) 0.5199(6) 0.082 Uiso 1 1 d D U . . .
O7M O 0.7311(3) 0.6251(4) 0.4772(2) 0.070(2) Uani 1 1 d D . . . .
H7M H 0.7578(14) 0.608(3) 0.4970(7) 0.105 Uiso 0.5 1 d D U P F 1
H7MA H 0.730(7) 0.5887(15) 0.4911(18) 0.105 Uiso 0.5 1 d D U P G 2
O8M O 0.7806(2) 0.6942(4) 0.42709(19) 0.0529(17) Uani 1 1 d D . . . .
H8M H 0.805(2) 0.692(4) 0.4526(14) 0.079 Uiso 1 1 d D U . . .
O9M O 0.7624(3) 0.5441(4) 0.4193(2) 0.068(2) Uani 1 1 d D . . . .
H9M H 0.7823(18) 0.5288(18) 0.4448(6) 0.102 Uiso 1 1 d D U . . .
O10M O 0.7048(2) 0.3821(4) 0.2918(2) 0.0523(17) Uani 1 1 d . . . . .
H10M H 0.712114 0.364832 0.316397 0.078 Uiso 1 1 calc R U . . .
O11M O 0.6531(3) 0.3649(3) 0.1949(2) 0.0505(17) Uani 1 1 d . . . . .
H11M H 0.673573 0.333964 0.198472 0.076 Uiso 1 1 calc R U . . .
O12M O 0.6150(3) 0.2900(3) 0.2494(3) 0.070(2) Uani 1 1 d D U . . .
H12A H 0.602(10) 0.278(2) 0.267(7) 0.104 Uiso 0.25 1 d D U P H 2
N1 N 0.4782(2) 0.5729(3) 0.2018(2) 0.0297(14) Uani 1 1 d . . . . .
N2 N 0.5531(3) 0.4079(4) 0.1986(2) 0.0373(16) Uani 1 1 d . . . . .
N3 N 0.3930(3) 0.4163(4) 0.1999(2) 0.0395(17) Uani 1 1 d . . . . .
N4 N 0.6523(3) 0.5641(4) 0.3939(2) 0.0459(19) Uani 1 1 d . . . . .
N5 N 0.4863(3) 0.5742(4) 0.0837(2) 0.0404(17) Uani 1 1 d . . . . .
N6 N 0.4962(4) 0.3811(5) 0.0668(3) 0.067(3) Uani 1 1 d . . . . .
N7 N 0.4251(5) 0.2887(5) 0.1294(5) 0.110(5) Uani 1 1 d . . . . .
N8 N 0.3498(6) 0.4212(9) 0.0292(5) 0.180(9) Uani 1 1 d . . . . .
N9 N 0.5284(2) 0.7210(3) 0.3013(2) 0.0314(15) Uani 1 1 d . . . . .
N10 N 0.6671(3) 0.7185(4) 0.3975(2) 0.0470(19) Uani 1 1 d . . . . .
N11 N 0.5958(3) 0.8875(4) 0.2932(2) 0.0420(18) Uani 1 1 d . . . . .
N12 N 0.4668(3) 0.8879(4) 0.3103(2) 0.0427(18) Uani 1 1 d . . . . .
N13 N 0.5103(3) 0.7307(4) 0.4138(2) 0.0389(17) Uani 1 1 d . . . . .
N14 N 0.6393(3) 0.8167(5) 0.4896(3) 0.065(3) Uani 1 1 d . . . . .
N15 N 0.6772(6) 0.9343(9) 0.4144(5) 0.152(6) Uani 1 1 d . U . . .
N16 N 0.5391(7) 0.9616(8) 0.4237(5) 0.154(6) Uani 1 1 d . U . . .
N17 N 0.5705(2) 0.6534(3) 0.2471(2) 0.0293(14) Uani 1 1 d . . . . .
N18 N 0.6366(3) 0.8180(4) 0.2305(3) 0.0410(17) Uani 1 1 d . . . . .
N19 N 0.7074(3) 0.6357(4) 0.3403(2) 0.0397(17) Uani 1 1 d . . . . .
N20 N 0.6471(3) 0.5004(4) 0.2371(2) 0.0375(16) Uani 1 1 d . . . . .
N21 N 0.5882(3) 0.6460(4) 0.1341(2) 0.0412(18) Uani 1 1 d . . . . .
N22 N 0.7155(4) 0.7298(6) 0.1610(3) 0.087(3) Uani 1 1 d . . . . .
N23 N 0.7775(3) 0.7567(4) 0.2897(3) 0.049(2) Uani 1 1 d . . . . .
N24 N 0.7710(3) 0.5635(5) 0.2368(4) 0.079(3) Uani 1 1 d . . . . .
C1 C 0.4659(3) 0.5311(4) 0.1757(2) 0.0272(16) Uani 1 1 d . . . . .
C2 C 0.5137(3) 0.4227(4) 0.1741(3) 0.0329(18) Uani 1 1 d . . . . .
C3 C 0.4084(3) 0.4281(4) 0.1743(2) 0.0299(17) Uani 1 1 d . . . . .
C4 C 0.6207(3) 0.5256(5) 0.3878(2) 0.0364(19) Uani 1 1 d . . . . .
C5 C 0.4687(3) 0.5323(4) 0.0974(2) 0.0331(18) Uani 1 1 d . . . . .
C6 C 0.4765(4) 0.4051(5) 0.0867(3) 0.042(2) Uani 1 1 d . . . . .
C7 C 0.4302(4) 0.3450(5) 0.1280(4) 0.060(3) Uani 1 1 d . . . . .
C8 C 0.3809(5) 0.4317(7) 0.0630(4) 0.088(5) Uani 1 1 d . . . . .
C9 C 0.5466(3) 0.7587(4) 0.3296(2) 0.0274(16) Uani 1 1 d . . . . .
C10 C 0.6364(3) 0.7595(4) 0.3912(3) 0.0363(19) Uani 1 1 d . . . . .
C11 C 0.5907(3) 0.8706(4) 0.3243(3) 0.0349(19) Uani 1 1 d . . . . .
C12 C 0.5058(3) 0.8699(4) 0.3360(3) 0.0326(18) Uani 1 1 d . . . . .
C13 C 0.5334(3) 0.7681(4) 0.4023(2) 0.0324(18) Uani 1 1 d . . . . .
C14 C 0.6184(3) 0.8233(5) 0.4524(3) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.6420(5) 0.9003(7) 0.4026(4) 0.091(4) Uani 1 1 d . U . . .
C16 C 0.5543(5) 0.9175(7) 0.4086(4) 0.091(4) Uani 1 1 d . U . . .
C17 C 0.6079(3) 0.6572(4) 0.2426(2) 0.0260(16) Uani 1 1 d . . . . .
C18 C 0.6498(3) 0.7632(4) 0.2309(3) 0.0319(18) Uani 1 1 d . . . . .
C19 C 0.6983(3) 0.6437(4) 0.3038(2) 0.0290(17) Uani 1 1 d . . . . .
C20 C 0.6574(3) 0.5558(4) 0.2351(2) 0.0260(16) Uani 1 1 d . . . . .
C21 C 0.6202(3) 0.6494(4) 0.1687(3) 0.0324(18) Uani 1 1 d . . . . .
C22 C 0.7027(4) 0.7062(5) 0.1860(3) 0.052(3) Uani 1 1 d . . . . .
C23 C 0.7438(3) 0.7229(4) 0.2706(3) 0.0325(18) Uani 1 1 d . . . . .
C24 C 0.7393(3) 0.5975(4) 0.2364(3) 0.044(2) Uani 1 1 d . . . . .
C1M C 0.5370(8) 1.0486(10) 0.2090(7) 0.186(11) Uani 1 1 d D . . . .
H1MA H 0.531856 1.037897 0.178926 0.279 Uiso 1 1 calc R U . . .
H1MB H 0.540267 1.097179 0.213327 0.279 Uiso 1 1 calc R U . . .
H1MC H 0.508564 1.032761 0.214602 0.279 Uiso 1 1 calc R U . . .
C6M C 0.5743(5) 0.6761(10) 0.5158(4) 0.137(8) Uani 1 1 d D . . . .
H6MA H 0.587729 0.671435 0.493518 0.206 Uiso 1 1 calc R U . . .
H6MB H 0.593717 0.648693 0.541236 0.206 Uiso 1 1 calc R U . . .
H6MC H 0.575985 0.723136 0.524655 0.206 Uiso 1 1 calc R U . . .
C10M C 0.7496(4) 0.4035(6) 0.2875(4) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.740876 0.430854 0.261131 0.099 Uiso 1 1 calc R U . . .
H10B H 0.768335 0.364085 0.285242 0.099 Uiso 1 1 calc R U . . .
H10C H 0.769998 0.429854 0.313082 0.099 Uiso 1 1 calc R U . . .
C3M C 0.7152(4) 0.9177(7) 0.3149(4) 0.085(4) Uani 1 1 d D . . . .
H3MA H 0.748344 0.920398 0.314535 0.127 Uiso 1 1 calc R U . . .
H3MB H 0.705860 0.870585 0.314765 0.127 Uiso 1 1 calc R U . . .
H3MC H 0.715569 0.939574 0.341180 0.127 Uiso 1 1 calc R U . . .
C2M C 0.6096(5) 0.9130(9) 0.1402(4) 0.102(5) Uani 1 1 d D . . . .
H2MA H 0.577167 0.927308 0.118678 0.153 Uiso 1 1 calc R U . . .
H2MB H 0.608125 0.865494 0.146997 0.153 Uiso 1 1 calc R U . . .
H2MC H 0.634772 0.919513 0.128359 0.153 Uiso 1 1 calc R U . . .
C4M C 0.4349(9) 0.5098(5) 0.4583(9) 0.191(12) Uani 1 1 d D . . . .
H4MA H 0.404850 0.488804 0.436911 0.286 Uiso 1 1 calc R U . . .
H4MB H 0.438833 0.497173 0.487801 0.286 Uiso 1 1 calc R U . . .
H4MC H 0.463811 0.494681 0.453243 0.286 Uiso 1 1 calc R U . . .
O1S O 0.7387(4) 0.3235(6) 0.3735(4) 0.117(4) Uiso 1 1 d D . . . .
C1SA C 0.7031(12) 0.2889(18) 0.3871(12) 0.112(11) Uiso 0.5 1 d D . P I 1
C8M C 0.7884(5) 0.7498(6) 0.4029(3) 0.082(4) Uani 1 1 d D . . . .
H8MA H 0.771421 0.740930 0.371571 0.123 Uiso 1 1 calc R U . . .
H8MB H 0.823997 0.755369 0.410607 0.123 Uiso 1 1 calc R U . . .
H8MC H 0.774995 0.790706 0.410189 0.123 Uiso 1 1 calc R U . . .
C7M C 0.6925(10) 0.6278(17) 0.4951(9) 0.100(9) Uani 0.5 1 d D U P J 1
H7MB H 0.673524 0.669351 0.485752 0.150 Uiso 0.5 1 calc R U P J 1
H7MC H 0.708299 0.626242 0.527003 0.150 Uiso 0.5 1 calc R U P J 1
H7MD H 0.670131 0.589406 0.484241 0.150 Uiso 0.5 1 calc R U P J 1
C7N C 0.7311(13) 0.6820(16) 0.5041(10) 0.118(11) Uani 0.5 1 d D U P J 2
H7NA H 0.728557 0.723383 0.487602 0.177 Uiso 0.5 1 calc R U P J 2
H7NB H 0.761936 0.682350 0.530427 0.177 Uiso 0.5 1 calc R U P J 2
H7NC H 0.702714 0.678698 0.512282 0.177 Uiso 0.5 1 calc R U P J 2
C12M C 0.6442(7) 0.2393(8) 0.2789(7) 0.119(7) Uani 0.75 1 d D U P K 1
H12B H 0.678281 0.240848 0.280675 0.179 Uiso 0.75 1 calc R U P K 1
H12C H 0.629842 0.195210 0.268316 0.179 Uiso 0.75 1 calc R U P K 1
H12D H 0.644528 0.247114 0.307944 0.179 Uiso 0.75 1 calc R U P K 1
C11M C 0.6367(5) 0.3894(9) 0.1517(4) 0.100(5) Uani 1 1 d . . . . .
H11A H 0.607382 0.364143 0.132743 0.150 Uiso 1 1 calc R U . . .
H11B H 0.663177 0.384053 0.141174 0.150 Uiso 1 1 calc R U . . .
H11C H 0.628145 0.436853 0.151109 0.150 Uiso 1 1 calc R U . . .
C9M C 0.7503(7) 0.4881(9) 0.3880(6) 0.150(8) Uani 1 1 d D . . . .
H9MA H 0.721496 0.500115 0.361419 0.226 Uiso 1 1 calc R U . . .
H9MB H 0.742524 0.448183 0.401065 0.226 Uiso 1 1 calc R U . . .
H9MC H 0.778729 0.478829 0.380634 0.226 Uiso 1 1 calc R U . . .
C5M C 0.4080(10) 0.7855(10) 0.4262(7) 0.129(7) Uani 0.75 1 d D U P L 1
H5MB H 0.423066 0.824948 0.443993 0.194 Uiso 0.75 1 calc R U P L 1
H5MC H 0.372252 0.785386 0.418714 0.194 Uiso 0.75 1 calc R U P L 1
H5MD H 0.413917 0.786866 0.399341 0.194 Uiso 0.75 1 calc R U P L 1
O12S O 0.6124(7) 1.0800(9) 0.1461(5) 0.183(6) Uiso 1 1 d D . . . .
C12S C 0.6583(10) 1.1035(16) 0.1457(11) 0.233(13) Uiso 1 1 d D . . . .
O11S O 0.6089(8) 1.0824(10) 0.3143(7) 0.167(7) Uiso 0.75 1 d D . P M 2
C11S C 0.6597(11) 1.086(2) 0.3419(11) 0.208(15) Uiso 0.75 1 d D . P M 2
O10S O 0.5679(14) 1.1410(18) 0.3590(13) 0.199(14) Uiso 0.5 1 d D . P N 1
C10S C 0.561(3) 1.122(4) 0.3976(18) 0.26(3) Uiso 0.5 1 d D . P N 1
O2S O 0.500000 0.2546(18) 0.250000 0.137(12) Uiso 0.5 2 d DS . P . .
C2S C 0.5171(16) 0.239(2) 0.2174(11) 0.063(11) Uiso 0.25 1 d D . P . .
O7S O 0.3286(10) 0.5964(14) 0.4347(9) 0.229(11) Uiso 0.75 1 d D . P . .
C7S C 0.2921(12) 0.5635(18) 0.3981(11) 0.188(13) Uiso 0.75 1 d D . P . .
C8S C 0.3498(18) 0.709(2) 0.4792(14) 0.156(16) Uiso 0.5 1 d D . P O 1
O8S O 0.3922(17) 0.734(2) 0.5154(15) 0.248(19) Uiso 0.5 1 d D . P O 1
O13S O 0.5317(13) 1.0632(19) 0.0631(13) 0.198(13) Uiso 0.5 1 d D . P . .
C13S C 0.520(3) 1.103(4) 0.0250(19) 0.29(4) Uiso 0.5 1 d D . P . .
O3S O 0.5790(14) 0.2147(19) 0.1720(13) 0.209(14) Uiso 0.5 1 d D . P P 1
C3S C 0.5449(17) 0.232(2) 0.1294(14) 0.168(17) Uiso 0.5 1 d D . P P 1
C5S C 0.781(2) 0.430(3) 0.5106(19) 0.20(2) Uiso 0.5 1 d D . P Q 1
O5S O 0.8087(16) 0.484(2) 0.5012(14) 0.238(17) Uiso 0.5 1 d D . P Q 1
C1SB C 0.7184(12) 0.3168(17) 0.4053(10) 0.090(9) Uiso 0.5 1 d . . P I 2
O4S O 0.8613(17) 0.523(3) 0.4715(18) 0.30(2) Uiso 0.5 1 d D . P R 2
C4S C 0.883(3) 0.459(3) 0.486(2) 0.27(3) Uiso 0.5 1 d D . P R 2
C12N C 0.619(2) 0.2313(18) 0.2264(17) 0.102(12) Uani 0.25 1 d D U P K 2
H12E H 0.585726 0.212084 0.210767 0.153 Uiso 0.25 1 calc R U P K 2
H12F H 0.640148 0.198381 0.247260 0.153 Uiso 0.25 1 calc R U P K 2
H12G H 0.633185 0.243114 0.205531 0.153 Uiso 0.25 1 calc R U P K 2
C9S C 0.306(3) 0.738(6) 0.487(3) 0.21(5) Uiso 0.25 1 d D . P S 3
O9S O 0.354(3) 0.762(3) 0.515(2) 0.15(2) Uiso 0.25 1 d D . P S 3
O6S O 0.7597(16) 0.486(2) 0.5102(14) 0.217(16) Uiso 0.5 1 d D . P T 2
C6S C 0.731(3) 0.522(4) 0.529(2) 0.28(4) Uiso 0.5 1 d D . P T 2
C5N C 0.3791(9) 0.732(3) 0.444(2) 0.100(11) Uani 0.25 1 d D U P L 2
H5NA H 0.372803 0.776415 0.452770 0.150 Uiso 0.25 1 calc R U P L 2
H5NB H 0.372377 0.698106 0.462613 0.150 Uiso 0.25 1 calc R U P L 2
H5NC H 0.357501 0.723551 0.413626 0.150 Uiso 0.25 1 calc R U P L 2
H2M H 0.649(2) 0.977(4) 0.1842(12) 0.9(6) Uiso 1 1 d D . . . .
H12M H 0.5852(11) 0.2789(17) 0.246(4) 0.3(2) Uiso 0.75 1 d D . P U 1
Re2 Re 0.57857(2) 0.83417(2) 0.38102(2) 0.02838(8) Uani 0.1667 1 d . . P B 2
Re3 Re 0.67796(2) 0.66111(2) 0.23418(2) 0.02260(8) Uani 0.1667 1 d . . P C 2
Re1 Re 0.43983(2) 0.45241(2) 0.12609(2) 0.02555(8) Uani 0.1667 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 C1 2.146(8) . ?
W1 C2 2.158(9) . ?
W1 C3 2.166(8) . ?
W1 C4 2.159(9) 2_655 ?
W1 C5 2.156(9) . ?
W1 C6 2.178(9) . ?
W1 C7 2.125(10) . ?
W1 C8 2.123(10) . ?
W2 C9 2.151(8) . ?
W2 C10 2.139(9) . ?
W2 C11 2.148(8) . ?
W2 C12 2.139(9) . ?
W2 C13 2.139(8) . ?
W2 C14 2.162(8) . ?
W2 C15 2.117(12) . ?
W2 C16 2.115(12) . ?
W3 C17 2.147(8) . ?
W3 C18 2.143(8) . ?
W3 C19 2.143(8) . ?
W3 C20 2.148(8) . ?
W3 C21 2.135(8) . ?
W3 C22 2.166(9) . ?
W3 C23 2.162(8) . ?
W3 C24 2.141(8) . ?
Fe1 N1 2.086(6) 2_655 ?
Fe1 N1 2.086(6) . ?
Fe1 N9 2.085(7) 2_655 ?
Fe1 N9 2.085(7) . ?
Fe1 N17 2.072(6) 2_655 ?
Fe1 N17 2.072(6) . ?
Fe2 O1M 2.118(7) . ?
Fe2 O2M 2.147(6) . ?
Fe2 O3M 2.109(6) . ?
Fe2 N11 2.135(7) . ?
Fe2 N12 2.110(7) 2_655 ?
Fe2 N18 2.135(7) . ?
Fe3 O4M 2.138(6) . ?
Fe3 O5M 2.129(7) . ?
Fe3 O6M 2.129(6) . ?
Fe3 N5 2.134(7) 2_655 ?
Fe3 N13 2.119(7) . ?
Fe3 N21 2.136(7) 2_655 ?
Fe4 O7M 2.145(6) . ?
Fe4 O8M 2.134(6) . ?
Fe4 O9M 2.123(7) . ?
Fe4 N4 2.128(7) . ?
Fe4 N10 2.137(8) . ?
Fe4 N19 2.129(7) . ?
Fe5 O10M 2.116(6) . ?
Fe5 O11M 2.147(6) . ?
Fe5 O12M 2.123(7) . ?
Fe5 N2 2.126(7) . ?
Fe5 N3 2.144(7) 2_655 ?
Fe5 N20 2.159(7) . ?
O1M H1M 0.851(10) . ?
O1M C1M 1.400(17) . ?
O2M C2M 1.429(15) . ?
O2M H2M 0.851(10) . ?
O3M H3M 0.854(9) . ?
O3M C3M 1.425(12) . ?
O4M H4M 0.853(10) . ?
O4M C4M 1.389(9) . ?
O5M H5M 0.857(10) . ?
O5M H5MA 0.848(10) . ?
O5M C5M 1.389(15) . ?
O5M C5N 1.393(18) . ?
O6M H6M 0.854(9) . ?
O6M C6M 1.387(13) . ?
O7M H7M 0.854(10) . ?
O7M H7MA 0.853(10) . ?
O7M C7M 1.45(2) . ?
O7M C7N 1.42(3) . ?
O8M H8M 0.855(9) . ?
O8M C8M 1.416(12) . ?
O9M H9M 0.857(10) . ?
O9M C9M 1.446(15) . ?
O10M H10M 0.8200 . ?
O10M C10M 1.419(11) . ?
O11M H11M 0.8200 . ?
O11M C11M 1.387(12) . ?
O12M H12A 0.854(10) . ?
O12M C12M 1.407(9) . ?
O12M C12N 1.403(18) . ?
O12M H12M 0.853(10) . ?
N1 C1 1.132(9) . ?
N2 C2 1.134(10) . ?
N3 C3 1.120(9) . ?
N4 C4 1.136(10) . ?
N5 C5 1.146(10) . ?
N6 C6 1.122(11) . ?
N7 C7 1.116(13) . ?
N8 C8 1.130(14) . ?
N9 C9 1.135(9) . ?
N10 C10 1.151(11) . ?
N11 C11 1.133(10) . ?
N12 C12 1.157(10) . ?
N13 C13 1.151(10) . ?
N14 C14 1.130(11) . ?
N15 C15 1.145(16) . ?
N16 C16 1.166(16) . ?
N17 C17 1.148(9) . ?
N18 C18 1.138(10) . ?
N19 C19 1.127(10) . ?
N20 C20 1.135(9) . ?
N21 C21 1.142(10) . ?
N22 C22 1.122(11) . ?
N23 C23 1.133(10) . ?
N24 C24 1.126(11) . ?
C1 Re1 2.146(8) . ?
C2 Re1 2.158(9) . ?
C3 Re1 2.166(8) . ?
C5 Re1 2.156(9) . ?
C6 Re1 2.178(9) . ?
C7 Re1 2.125(10) . ?
C8 Re1 2.123(10) . ?
C9 Re2 2.151(8) . ?
C10 Re2 2.139(9) . ?
C11 Re2 2.148(8) . ?
C12 Re2 2.139(9) . ?
C13 Re2 2.139(8) . ?
C14 Re2 2.162(8) . ?
C15 Re2 2.117(12) . ?
C16 Re2 2.115(12) . ?
C17 Re3 2.147(8) . ?
C18 Re3 2.143(8) . ?
C19 Re3 2.143(8) . ?
C20 Re3 2.148(8) . ?
C21 Re3 2.135(8) . ?
C22 Re3 2.166(9) . ?
C23 Re3 2.162(8) . ?
C24 Re3 2.141(8) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C6M H6MA 0.9600 . ?
C6M H6MB 0.9600 . ?
C6M H6MC 0.9600 . ?
C10M H10A 0.9600 . ?
C10M H10B 0.9600 . ?
C10M H10C 0.9600 . ?
C3M H3MA 0.9600 . ?
C3M H3MB 0.9600 . ?
C3M H3MC 0.9600 . ?
C2M H2MA 0.9600 . ?
C2M H2MB 0.9600 . ?
C2M H2MC 0.9600 . ?
C4M H4MA 0.9600 . ?
C4M H4MB 0.9600 . ?
C4M H4MC 0.9600 . ?
O1S C1SA 1.444(18) . ?
O1S C1SB 1.39(3) . ?
C8M H8MA 0.9600 . ?
C8M H8MB 0.9600 . ?
C8M H8MC 0.9600 . ?
C7M H7MB 0.9600 . ?
C7M H7MC 0.9600 . ?
C7M H7MD 0.9600 . ?
C7N H7NA 0.9600 . ?
C7N H7NB 0.9600 . ?
C7N H7NC 0.9600 . ?
C12M H12B 0.9600 . ?
C12M H12C 0.9600 . ?
C12M H12D 0.9600 . ?
C11M H11A 0.9600 . ?
C11M H11B 0.9600 . ?
C11M H11C 0.9600 . ?
C9M H9MA 0.9600 . ?
C9M H9MB 0.9600 . ?
C9M H9MC 0.9600 . ?
C5M H5MB 0.9600 . ?
C5M H5MC 0.9600 . ?
C5M H5MD 0.9600 . ?
O12S C12S 1.405(17) . ?
O11S C11S 1.380(18) . ?
O10S C10S 1.41(2) . ?
O2S C2S 1.377(19) . ?
O2S C2S 1.377(19) 2_655 ?
O7S C7S 1.396(18) . ?
C8S O8S 1.405(19) . ?
O13S C13S 1.40(2) . ?
O3S C3S 1.390(19) . ?
C5S O5S 1.42(2) . ?
O4S C4S 1.39(2) . ?
C12N H12E 0.9600 . ?
C12N H12F 0.9600 . ?
C12N H12G 0.9600 . ?
C9S O9S 1.39(2) . ?
O6S C6S 1.41(2) . ?
C5N H5NA 0.9600 . ?
C5N H5NB 0.9600 . ?
C5N H5NC 0.9600 . ?

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 W1 C2 72.4(3) . . ?
C1 W1 C3 74.2(3) . . ?
C1 W1 C4 72.0(3) . 2_655 ?
C1 W1 C5 74.4(3) . . ?
C1 W1 C6 130.5(3) . . ?
C2 W1 C3 89.3(3) . . ?
C2 W1 C4 144.0(3) . 2_655 ?
C2 W1 C6 75.3(3) . . ?
C3 W1 C6 141.6(3) . . ?
C4 W1 C3 76.1(3) 2_655 . ?
C4 W1 C6 134.5(3) 2_655 . ?
C5 W1 C2 94.3(3) . . ?
C5 W1 C3 145.6(3) . . ?
C5 W1 C4 81.2(3) . 2_655 ?
C5 W1 C6 71.7(3) . . ?
C7 W1 C1 134.2(4) . . ?
C7 W1 C2 79.3(4) . . ?
C7 W1 C3 70.3(3) . . ?
C7 W1 C4 123.9(4) . 2_655 ?
C7 W1 C5 144.0(3) . . ?
C7 W1 C6 72.4(4) . . ?
C8 W1 C1 140.8(4) . . ?
C8 W1 C2 146.0(4) . . ?
C8 W1 C3 105.2(5) . . ?
C8 W1 C4 70.0(4) . 2_655 ?
C8 W1 C5 90.7(5) . . ?
C8 W1 C6 74.4(4) . . ?
C8 W1 C7 77.1(5) . . ?
C9 W2 C14 130.9(3) . . ?
C10 W2 C9 73.4(3) . . ?
C10 W2 C11 88.5(3) . . ?
C10 W2 C12 144.8(3) . . ?
C10 W2 C13 94.2(3) . . ?
C10 W2 C14 73.9(3) . . ?
C11 W2 C9 73.6(3) . . ?
C11 W2 C14 140.3(3) . . ?
C12 W2 C9 72.0(3) . . ?
C12 W2 C11 75.5(3) . . ?
C12 W2 C14 136.5(3) . . ?
C13 W2 C9 73.4(3) . . ?
C13 W2 C11 144.5(3) . . ?
C13 W2 C12 82.3(3) . . ?
C13 W2 C14 73.5(3) . . ?
C15 W2 C9 136.3(4) . . ?
C15 W2 C10 81.4(5) . . ?
C15 W2 C11 70.5(4) . . ?
C15 W2 C12 120.4(5) . . ?
C15 W2 C13 144.8(4) . . ?
C15 W2 C14 71.8(4) . . ?
C16 W2 C9 138.9(4) . . ?
C16 W2 C10 146.1(4) . . ?
C16 W2 C11 108.1(5) . . ?
C16 W2 C12 69.1(4) . . ?
C16 W2 C13 88.8(5) . . ?
C16 W2 C14 74.7(4) . . ?
C16 W2 C15 77.0(6) . . ?
C17 W3 C20 71.7(3) . . ?
C17 W3 C22 135.3(3) . . ?
C17 W3 C23 127.7(3) . . ?
C18 W3 C17 71.5(3) . . ?
C18 W3 C19 98.0(3) . . ?
C18 W3 C20 142.6(3) . . ?
C18 W3 C22 79.2(4) . . ?
C18 W3 C23 74.8(3) . . ?
C19 W3 C17 74.1(3) . . ?
C19 W3 C20 78.0(3) . . ?
C19 W3 C22 144.4(3) . . ?
C19 W3 C23 72.4(3) . . ?
C20 W3 C22 125.0(3) . . ?
C20 W3 C23 135.6(3) . . ?
C21 W3 C17 74.4(3) . . ?
C21 W3 C18 85.5(3) . . ?
C21 W3 C19 145.3(3) . . ?
C21 W3 C20 78.6(3) . . ?
C21 W3 C22 70.3(3) . . ?
C21 W3 C23 140.6(3) . . ?
C21 W3 C24 105.8(3) . . ?
C23 W3 C22 72.6(3) . . ?
C24 W3 C17 141.4(3) . . ?
C24 W3 C18 146.6(3) . . ?
C24 W3 C19 90.1(3) . . ?
C24 W3 C20 70.7(3) . . ?
C24 W3 C22 75.7(4) . . ?
C24 W3 C23 77.1(3) . . ?
N1 Fe1 N1 87.9(3) 2_655 . ?
N9 Fe1 N1 174.4(2) 2_655 2_655 ?
N9 Fe1 N1 88.3(2) 2_655 . ?
N9 Fe1 N1 174.4(3) . . ?
N9 Fe1 N1 88.3(2) . 2_655 ?
N9 Fe1 N9 95.8(4) 2_655 . ?
N17 Fe1 N1 93.2(2) . 2_655 ?
N17 Fe1 N1 93.2(2) 2_655 . ?
N17 Fe1 N1 89.7(2) 2_655 2_655 ?
N17 Fe1 N1 89.7(2) . . ?
N17 Fe1 N9 90.9(2) . 2_655 ?
N17 Fe1 N9 90.9(2) 2_655 . ?
N17 Fe1 N9 86.4(2) 2_655 2_655 ?
N17 Fe1 N9 86.4(2) . . ?
N17 Fe1 N17 176.0(4) . 2_655 ?
O1M Fe2 O2M 86.3(3) . . ?
O1M Fe2 N11 90.9(3) . . ?
O1M Fe2 N18 176.0(3) . . ?
O3M Fe2 O1M 86.6(3) . . ?
O3M Fe2 O2M 86.7(3) . . ?
O3M Fe2 N11 88.2(3) . . ?
O3M Fe2 N12 175.5(3) . 2_655 ?
O3M Fe2 N18 90.4(3) . . ?
N11 Fe2 O2M 174.3(3) . . ?
N12 Fe2 O1M 90.7(3) 2_655 . ?
N12 Fe2 O2M 89.5(3) 2_655 . ?
N12 Fe2 N11 95.4(3) 2_655 . ?
N12 Fe2 N18 92.1(3) 2_655 . ?
N18 Fe2 O2M 90.8(3) . . ?
N18 Fe2 N11 91.8(3) . . ?
O5M Fe3 O4M 84.5(3) . . ?
O5M Fe3 N5 176.2(3) . 2_655 ?
O5M Fe3 N21 90.7(3) . 2_655 ?
O6M Fe3 O4M 85.3(3) . . ?
O6M Fe3 O5M 86.3(3) . . ?
O6M Fe3 N5 90.7(3) . 2_655 ?
O6M Fe3 N21 173.9(3) . 2_655 ?
N5 Fe3 O4M 93.1(3) 2_655 . ?
N5 Fe3 N21 92.1(3) 2_655 2_655 ?
N13 Fe3 O4M 173.7(3) . . ?
N13 Fe3 O5M 90.1(3) . . ?
N13 Fe3 O6M 91.2(3) . . ?
N13 Fe3 N5 92.2(3) . 2_655 ?
N13 Fe3 N21 94.1(3) . 2_655 ?
N21 Fe3 O4M 89.1(3) 2_655 . ?
O8M Fe4 O7M 85.6(3) . . ?
O8M Fe4 N10 91.3(3) . . ?
O9M Fe4 O7M 85.0(3) . . ?
O9M Fe4 O8M 88.7(3) . . ?
O9M Fe4 N4 88.5(3) . . ?
O9M Fe4 N10 178.4(3) . . ?
O9M Fe4 N19 90.7(3) . . ?
N4 Fe4 O7M 89.6(3) . . ?
N4 Fe4 O8M 174.7(3) . . ?
N4 Fe4 N10 91.3(3) . . ?
N4 Fe4 N19 94.8(3) . . ?
N10 Fe4 O7M 93.4(3) . . ?
N19 Fe4 O7M 173.7(3) . . ?
N19 Fe4 O8M 89.8(3) . . ?
N19 Fe4 N10 90.9(3) . . ?
O10M Fe5 O11M 87.1(3) . . ?
O10M Fe5 O12M 90.0(3) . . ?
O10M Fe5 N2 178.2(3) . . ?
O10M Fe5 N3 90.0(3) . 2_655 ?
O10M Fe5 N20 88.8(3) . . ?
O11M Fe5 N20 89.4(3) . . ?
O12M Fe5 O11M 83.7(3) . . ?
O12M Fe5 N2 89.2(3) . . ?
O12M Fe5 N3 90.9(3) . 2_655 ?
O12M Fe5 N20 173.0(3) . . ?
N2 Fe5 O11M 91.2(2) . . ?
N2 Fe5 N3 91.6(3) . 2_655 ?
N2 Fe5 N20 91.8(3) . . ?
N3 Fe5 O11M 173.9(3) 2_655 . ?
N3 Fe5 N20 96.0(3) 2_655 . ?
Fe2 O1M H1M 123.8(19) . . ?
C1M O1M Fe2 128.0(9) . . ?
C1M O1M H1M 107.7(19) . . ?
Fe2 O2M H2M 121(2) . . ?
C2M O2M Fe2 121.2(7) . . ?
C2M O2M H2M 110(2) . . ?
Fe2 O3M H3M 123.7(16) . . ?
C3M O3M Fe2 127.2(6) . . ?
C3M O3M H3M 109.1(16) . . ?
Fe3 O4M H4M 119.2(18) . . ?
C4M O4M Fe3 130.8(9) . . ?
C4M O4M H4M 107.2(18) . . ?
Fe3 O5M H5M 123(2) . . ?
Fe3 O5M H5MA 117.3(19) . . ?
C5M O5M Fe3 125.6(11) . . ?
C5M O5M H5M 107(2) . . ?
C5N O5M Fe3 133(2) . . ?
C5N O5M H5MA 109(2) . . ?
Fe3 O6M H6M 121.6(16) . . ?
C6M O6M Fe3 128.9(6) . . ?
C6M O6M H6M 109.4(16) . . ?
Fe4 O7M H7M 125.0(19) . . ?
Fe4 O7M H7MA 125(2) . . ?
C7M O7M Fe4 123.5(12) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 124.3(15) . . ?
C7N O7M H7MA 109(3) . . ?
Fe4 O8M H8M 123.7(17) . . ?
C8M O8M Fe4 126.7(6) . . ?
C8M O8M H8M 109.4(17) . . ?
Fe4 O9M H9M 126.1(19) . . ?
C9M O9M Fe4 121.6(8) . . ?
C9M O9M H9M 107.7(19) . . ?
Fe5 O10M H10M 122.4 . . ?
C10M O10M Fe5 128.0(6) . . ?
C10M O10M H10M 109.5 . . ?
Fe5 O11M H11M 122.5 . . ?
C11M O11M Fe5 128.0(6) . . ?
C11M O11M H11M 109.5 . . ?
Fe5 O12M H12A 116.2(18) . . ?
Fe5 O12M H12M 116(2) . . ?
C12M O12M Fe5 130.8(10) . . ?
C12M O12M H12M 101(4) . . ?
C12N O12M Fe5 136(2) . . ?
C12N O12M H12A 108(2) . . ?
C1 N1 Fe1 179.3(7) . . ?
C2 N2 Fe5 171.5(7) . . ?
C3 N3 Fe5 174.0(7) . 2_655 ?
C4 N4 Fe4 176.3(8) . . ?
C5 N5 Fe3 170.5(7) . 2_655 ?
C9 N9 Fe1 176.0(6) . . ?
C10 N10 Fe4 171.0(7) . . ?
C11 N11 Fe2 178.1(8) . . ?
C12 N12 Fe2 176.3(7) . 2_655 ?
C13 N13 Fe3 172.8(7) . . ?
C17 N17 Fe1 175.3(6) . . ?
C18 N18 Fe2 172.6(7) . . ?
C19 N19 Fe4 171.0(7) . . ?
C20 N20 Fe5 175.8(7) . . ?
C21 N21 Fe3 173.4(7) . 2_655 ?
N1 C1 W1 177.9(7) . . ?
N1 C1 Re1 177.9(7) . . ?
N2 C2 W1 178.0(7) . . ?
N2 C2 Re1 178.0(7) . . ?
N3 C3 W1 178.5(7) . . ?
N3 C3 Re1 178.5(7) . . ?
N4 C4 W1 178.3(7) . 2_655 ?
N5 C5 W1 176.7(8) . . ?
N5 C5 Re1 176.7(8) . . ?
N6 C6 W1 178.9(10) . . ?
N6 C6 Re1 178.9(10) . . ?
N7 C7 W1 179.4(10) . . ?
N7 C7 Re1 179.4(10) . . ?
N8 C8 W1 179(2) . . ?
N8 C8 Re1 179(2) . . ?
N9 C9 W2 177.0(7) . . ?
N9 C9 Re2 177.0(7) . . ?
N10 C10 W2 178.2(8) . . ?
N10 C10 Re2 178.2(8) . . ?
N11 C11 W2 177.0(8) . . ?
N11 C11 Re2 177.0(8) . . ?
N12 C12 W2 177.3(7) . . ?
N12 C12 Re2 177.3(7) . . ?
N13 C13 W2 177.5(7) . . ?
N13 C13 Re2 177.5(7) . . ?
N14 C14 W2 179.1(10) . . ?
N14 C14 Re2 179.1(10) . . ?
N15 C15 W2 177.9(17) . . ?
N15 C15 Re2 177.9(17) . . ?
N16 C16 W2 176.8(17) . . ?
N16 C16 Re2 176.8(17) . . ?
N17 C17 W3 178.3(6) . . ?
N17 C17 Re3 178.3(6) . . ?
N18 C18 W3 177.3(8) . . ?
N18 C18 Re3 177.3(8) . . ?
N19 C19 W3 177.5(8) . . ?
N19 C19 Re3 177.5(8) . . ?
N20 C20 W3 177.7(7) . . ?
N20 C20 Re3 177.7(7) . . ?
N21 C21 W3 176.6(7) . . ?
N21 C21 Re3 176.6(7) . . ?
N22 C22 W3 179.7(12) . . ?
N22 C22 Re3 179.7(12) . . ?
N23 C23 W3 178.1(8) . . ?
N23 C23 Re3 178.1(8) . . ?
N24 C24 W3 178.6(11) . . ?
N24 C24 Re3 178.6(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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 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 . . ?
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 . . ?
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 . . ?
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 . . ?
C2S O2S C2S 154(5) . 2_655 ?
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 . . ?
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 . . ?
C9 Re2 C14 130.9(3) . . ?
C10 Re2 C9 73.4(3) . . ?
C10 Re2 C11 88.5(3) . . ?
C10 Re2 C12 144.8(3) . . ?
C10 Re2 C13 94.2(3) . . ?
C10 Re2 C14 73.9(3) . . ?
C11 Re2 C9 73.6(3) . . ?
C11 Re2 C14 140.3(3) . . ?
C12 Re2 C9 72.0(3) . . ?
C12 Re2 C11 75.5(3) . . ?
C12 Re2 C14 136.5(3) . . ?
C13 Re2 C9 73.4(3) . . ?
C13 Re2 C11 144.5(3) . . ?
C13 Re2 C12 82.3(3) . . ?
C13 Re2 C14 73.5(3) . . ?
C15 Re2 C9 136.3(4) . . ?
C15 Re2 C10 81.4(5) . . ?
C15 Re2 C11 70.5(4) . . ?
C15 Re2 C12 120.4(5) . . ?
C15 Re2 C13 144.8(4) . . ?
C15 Re2 C14 71.8(4) . . ?
C16 Re2 C9 138.9(4) . . ?
C16 Re2 C10 146.1(4) . . ?
C16 Re2 C11 108.1(5) . . ?
C16 Re2 C12 69.1(4) . . ?
C16 Re2 C13 88.8(5) . . ?
C16 Re2 C14 74.7(4) . . ?
C16 Re2 C15 77.0(6) . . ?
C17 Re3 C20 71.7(3) . . ?
C17 Re3 C22 135.3(3) . . ?
C17 Re3 C23 127.7(3) . . ?
C18 Re3 C17 71.5(3) . . ?
C18 Re3 C19 98.0(3) . . ?
C18 Re3 C20 142.6(3) . . ?
C18 Re3 C22 79.2(4) . . ?
C18 Re3 C23 74.8(3) . . ?
C19 Re3 C17 74.1(3) . . ?
C19 Re3 C20 78.0(3) . . ?
C19 Re3 C22 144.4(3) . . ?
C19 Re3 C23 72.4(3) . . ?
C20 Re3 C22 125.0(3) . . ?
C20 Re3 C23 135.6(3) . . ?
C21 Re3 C17 74.4(3) . . ?
C21 Re3 C18 85.5(3) . . ?
C21 Re3 C19 145.3(3) . . ?
C21 Re3 C20 78.6(3) . . ?
C21 Re3 C22 70.3(3) . . ?
C21 Re3 C23 140.6(3) . . ?
C21 Re3 C24 105.8(3) . . ?
C23 Re3 C22 72.6(3) . . ?
C24 Re3 C17 141.4(3) . . ?
C24 Re3 C18 146.6(3) . . ?
C24 Re3 C19 90.1(3) . . ?
C24 Re3 C20 70.7(3) . . ?
C24 Re3 C22 75.7(4) . . ?
C24 Re3 C23 77.1(3) . . ?
C1 Re1 C2 72.4(3) . . ?
C1 Re1 C3 74.2(3) . . ?
C1 Re1 C4 72.0(3) . 2_655 ?
C1 Re1 C5 74.4(3) . . ?
C1 Re1 C6 130.5(3) . . ?
C2 Re1 C3 89.3(3) . . ?
C2 Re1 C4 144.0(3) . 2_655 ?
C2 Re1 C6 75.3(3) . . ?
C3 Re1 C6 141.6(3) . . ?
C4 Re1 C3 76.1(3) 2_655 . ?
C4 Re1 C6 134.5(3) 2_655 . ?
C5 Re1 C2 94.3(3) . . ?
C5 Re1 C3 145.6(3) . . ?
C5 Re1 C4 81.2(3) . 2_655 ?
C5 Re1 C6 71.7(3) . . ?
C7 Re1 C1 134.2(4) . . ?
C7 Re1 C2 79.3(4) . . ?
C7 Re1 C3 70.3(3) . . ?
C7 Re1 C4 123.9(4) . 2_655 ?
C7 Re1 C5 144.0(3) . . ?
C7 Re1 C6 72.4(4) . . ?
C8 Re1 C1 140.8(4) . . ?
C8 Re1 C2 146.0(4) . . ?
C8 Re1 C3 105.2(5) . . ?
C8 Re1 C4 70.0(4) . 2_655 ?
C8 Re1 C5 90.7(5) . . ?
C8 Re1 C6 74.4(4) . . ?
C8 Re1 C7 77.1(5) . . ?

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
O3M H3M N24 0.854(9) 1.903(18) 2.751(11) 172(9) 4_655 yes
O5M H5M O8S 0.857(10) 2.07(8) 2.76(5) 138(10) . yes
O6M H6M N6 0.854(9) 1.901(13) 2.755(9) 179(8) 6_566 yes
O7M H7M O5S 0.854(10) 2.81(2) 3.44(4) 133(5) . yes
O7M H7MA O6S 0.853(10) 2.18(9) 2.93(5) 146(14) . yes
O8M H8M N14 0.855(9) 1.935(13) 2.789(9) 178(5) 7_666 yes
O9M H9M O5S 0.857(10) 1.91(5) 2.74(4) 163(6) . yes
O9M H9M O4S 0.857(10) 2.09(2) 2.70(5) 128(6) . yes
O10M H10M O1S 0.82 1.89 2.708(13) 171.6 . yes
O2M H2M O12S 0.851(10) 2.39(9) 2.699(18) 102(7) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3RT
_database_code_depnum_ccdc_archive 'CCDC 2032196'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_3RT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     161.24 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_3RT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
however the modeling with parts did not provide in this case better result.
;
_vrf_PLAT430_3RT                 
;
PROBLEM: Short Inter D...A Contact  O15S     ..N22      .       2.77 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_3RT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.828(3)
_cell_length_b                   19.3983(19)
_cell_length_c                   32.625(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.134(2)
_cell_angle_gamma                90
_cell_volume                     16649(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1406 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.5478. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7668
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            109986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13406
_reflns_number_total             16384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         16384
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+114.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Shared sites
{Re3, W3}
{Re1, W1}
{Re2, W2}
3. Restrained distances
 O20S-C20S
 1.4 with sigma of 0.02
 C21S-O21S
 1.4 with sigma of 0.02
 O17S-C17S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 C10S-O10S
 1.4 with sigma of 0.02
 O22S-C22S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 O8S-C8S
 1.4 with sigma of 0.02
 C14S-O14S
 1.4 with sigma of 0.02
 O9S-C9S
 1.4 with sigma of 0.02
 C2S-O2S
 1.4 with sigma of 0.02
 C7S-O7S
 1.4 with sigma of 0.02
 O3S-C3S
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 C16S-O16S
 1.4 with sigma of 0.02
 O19S-C19S
 1.4 with sigma of 0.02
 O11S-C11S
 1.4 with sigma of 0.02
 C4S-O4S
 1.4 with sigma of 0.02
 O8M-H8M
 0.85 with sigma of 0.01
 O9M-H9M
 0.85 with sigma of 0.01
 O7M-H7M
 0.85 with sigma of 0.01
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O10M-H10M
 0.85 with sigma of 0.01
 H7MA-O7M
 0.85 with sigma of 0.02
 O18S-C18S
 1.4 with sigma of 0.02
 H6M-O6M
 0.85 with sigma of 0.02
 O4M-H4M
 0.85 with sigma of 0.02
 H5M-O5M
 0.85 with sigma of 0.02
 H12A-O12M
 0.85 with sigma of 0.02
 H12M-O12M
 0.85 with sigma of 0.02
 H5MA-O5M
 0.85 with sigma of 0.02
 C8M-H8M
 1.889605 with sigma of 0.02
 Fe4-H8M
 2.700124 with sigma of 0.02
 C9M-H9M
 1.915567 with sigma of 0.02
 Fe4-H9M
 2.757782 with sigma of 0.02
 C7M-H7M
 1.899213 with sigma of 0.02
 Fe4-H7M
 2.775078 with sigma of 0.02
 C3M-H3M
 1.876688 with sigma of 0.02
 Fe2-H3M
 2.687091 with sigma of 0.02
 C2M-H2M
 1.941556 with sigma of 0.02
 Fe2-H2M
 2.777627 with sigma of 0.02
 C1M-H1M
 1.904403 with sigma of 0.02
 Fe2-H1M
 2.686089 with sigma of 0.02
 C11M-H11M
 1.878131 with sigma of 0.02
 Fe5-H11M
 2.724417 with sigma of 0.02
 C10M-H10M
 1.907154 with sigma of 0.02
 Fe5-H10M
 2.695194 with sigma of 0.02
 H7MA-Fe4
 2.67 with sigma of 0.04
 H7MA-C7N
 1.87 with sigma of 0.04
 H4M-C4M
 1.87 with sigma of 0.04
 H4M-Fe3
 2.67 with sigma of 0.04
 H5M-Fe3
 2.67 with sigma of 0.04
 H5M-C5M
 1.87 with sigma of 0.04
 H12A-Fe5
 2.67 with sigma of 0.04
 H12A-C12N
 1.87 with sigma of 0.04
 H12M-C12M
 1.87 with sigma of 0.04
 H12M-Fe5
 2.67 with sigma of 0.04
 H5MA-C5N
 1.83 with sigma of 0.04
 H5MA-Fe3
 2.6 with sigma of 0.04
4. Rigid bond restraints
 O12M, C12M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O12M \\sim C12N: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O12M \\sim C12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O9M \\sim C9M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O1M \\sim C1M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.04 within 3A
O4M \\sim C4M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O5M \\sim C5M \\sim C5N: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
Uanis(C1M) \\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 0.01
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C12M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(Re3) = Uanis(W3)
Uanis(Re2) = Uanis(W2)
Uanis(W2) = Uanis(Re2)
Uanis(W3) = Uanis(Re3)
Uanis(Re1) = Uanis(W1)
6. Others
 Fixed Sof: Re1(0.5) Re2(0.5) Re3(0.5) W1(0.5) W2(0.5) W3(0.5) H7M(0.65)
 H7MA(0.35) C5M(0.5) H5MB(0.5) H5MC(0.5) H5MD(0.5) C7M(0.65) H7MB(0.65)
 H7MC(0.65) H7MD(0.65) C12M(0.35) H12B(0.35) H12C(0.35) H12D(0.35) C5N(0.5)
 H5NA(0.5) H5NB(0.5) H5NC(0.5) C7N(0.35) H7NA(0.35) H7NB(0.35) H7NC(0.35)
 C12N(0.65) H12E(0.65) H12F(0.65) H12G(0.65) O2S(0.25) C2S(0.25) O3S(0.125)
 C3S(0.125) O4S(0.125) C4S(0.125) O5S(0.25) C5S(0.25) O6S(0.25) C6S(0.25)
 O7S(0.125) C7S(0.125) O8S(0.25) C8S(0.25) O9S(0.125) C9S(0.125) O10S(0.25)
 C10S(0.25) O11S(0.125) C11S(0.125) O12S(0.125) C12S(0.125) O13S(0.25)
 C13S(0.25) O14S(0.25) C14S(0.25) O15S(0.5) C15S(0.5) O16S(0.125) C16S(0.125)
 O17S(0.25) C17S(0.25) O18S(0.125) C18S(0.125) H5M(0.5) H5MA(0.5) H12A(0.65)
 H12M(0.35) O19S(0.125) C19S(0.125) O20S(0.5) C20S(0.5) O21S(0.25) C21S(0.25)
 O22S(0.25) C22S(0.25) O1SA(0.25) O1SB(0.125) C1S(0.375)
7.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(H12B,H12C,H12D), C5N(H5NA,H5NB,H5NC), C7N(H7NA,H7NB,H7NC), C12N(H12E,H12F,
 H12G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56034(2) 0.44826(2) 0.37495(2) 0.02764(6) Uani 0.5 1 d . . P A 1
Re2 Re 0.58067(2) 0.83291(2) 0.38100(2) 0.03047(6) Uani 0.5 1 d . . P B 1
Re3 Re 0.67804(2) 0.65777(2) 0.23522(2) 0.02527(6) Uani 0.5 1 d . . P C 1
W1 W 0.56034(2) 0.44826(2) 0.37495(2) 0.02764(6) Uani 0.5 1 d . . P A 2
W2 W 0.58067(2) 0.83291(2) 0.38100(2) 0.03047(6) Uani 0.5 1 d . . P B 2
W3 W 0.67804(2) 0.65777(2) 0.23522(2) 0.02527(6) Uani 0.5 1 d . . P C 2
Fe1 Fe 0.500000 0.64638(5) 0.250000 0.0181(2) Uani 1 2 d S T P . .
Fe2 Fe 0.60621(3) 0.91457(4) 0.23343(3) 0.03509(19) Uani 1 1 d D . . . .
Fe3 Fe 0.47193(3) 0.65177(5) 0.43081(3) 0.0357(2) Uani 1 1 d D . . . .
Fe4 Fe 0.71569(3) 0.62629(5) 0.40930(3) 0.03534(19) Uani 1 1 d D . . . .
Fe5 Fe 0.62857(3) 0.39138(4) 0.24680(3) 0.03024(18) Uani 1 1 d D . . . .
O1M O 0.5817(2) 1.0167(3) 0.2362(2) 0.0809(18) Uani 1 1 d D U . . .
H1M H 0.594(2) 1.039(2) 0.2610(11) 0.121 Uiso 1 1 d D U . . .
O2M O 0.6210(2) 0.9469(3) 0.1768(2) 0.0775(17) Uani 1 1 d D . . . .
H2M H 0.624(3) 0.9885(9) 0.1696(14) 0.116 Uiso 1 1 d D U . . .
O3M O 0.67956(17) 0.9501(3) 0.27537(19) 0.0646(14) Uani 1 1 d D . . . .
H3M H 0.6941(13) 0.983(3) 0.2679(16) 0.097 Uiso 1 1 d D U . . .
O4M O 0.4322(2) 0.5795(3) 0.4542(2) 0.0699(15) Uani 1 1 d D U . . .
O5M O 0.4311(3) 0.7277(4) 0.4492(2) 0.0889(19) Uani 1 1 d D U . . .
O6M O 0.52546(19) 0.6552(3) 0.49854(15) 0.0595(14) Uani 1 1 d D . . . .
O7M O 0.7315(2) 0.6222(3) 0.47999(17) 0.0706(16) Uani 1 1 d D . . . .
H7M H 0.7587(15) 0.608(6) 0.5014(10) 0.106 Uiso 0.65 1 d D U P D 1
H7MA H 0.728(12) 0.584(3) 0.491(4) 1.0(15) Uiso 0.35 1 d D . P E 2
O8M O 0.77966(17) 0.6929(3) 0.42760(15) 0.0587(13) Uani 1 1 d D . . . .
H8M H 0.8049(16) 0.691(3) 0.4532(12) 0.088 Uiso 1 1 d D U . . .
O9M O 0.7653(2) 0.5405(3) 0.4235(2) 0.0766(16) Uani 1 1 d D U . . .
H9M H 0.7978(6) 0.540(2) 0.4387(19) 0.115 Uiso 1 1 d D U . . .
O10M O 0.70504(17) 0.3766(3) 0.29321(16) 0.0616(14) Uani 1 1 d D . . . .
H10M H 0.7121(8) 0.370(4) 0.3212(5) 0.092 Uiso 1 1 d D U . . .
O11M O 0.65251(18) 0.3604(3) 0.19517(15) 0.0537(13) Uani 1 1 d D . . . .
H11M H 0.672(2) 0.326(3) 0.1983(11) 0.080 Uiso 1 1 d D U . . .
O12M O 0.6169(2) 0.2842(3) 0.2530(3) 0.0766(17) Uani 1 1 d D U . . .
N1 N 0.52213(17) 0.5690(2) 0.29893(15) 0.0327(11) Uani 1 1 d . . . . .
N2 N 0.44832(19) 0.4032(3) 0.30148(17) 0.0402(12) Uani 1 1 d . . . . .
N3 N 0.6065(2) 0.4122(3) 0.30097(18) 0.0422(12) Uani 1 1 d . . . . .
N4 N 0.6545(2) 0.5564(3) 0.39651(18) 0.0511(14) Uani 1 1 d . . . . .
N5 N 0.5147(2) 0.5718(3) 0.41637(17) 0.0450(13) Uani 1 1 d . . . . .
N6 N 0.5029(3) 0.3772(4) 0.4324(2) 0.074(2) Uani 1 1 d . . . . .
N7 N 0.5762(5) 0.2838(5) 0.3718(4) 0.148(5) Uani 1 1 d . . . . .
N8 N 0.6483(5) 0.4174(6) 0.4727(4) 0.165(5) Uani 1 1 d . U . . .
N9 N 0.52901(18) 0.7197(3) 0.30150(16) 0.0342(11) Uani 1 1 d . . . . .
N10 N 0.6661(2) 0.7131(3) 0.39838(19) 0.0530(15) Uani 1 1 d . . . . .
N11 N 0.5955(2) 0.8887(3) 0.29239(19) 0.0462(13) Uani 1 1 d . . . . .
N12 N 0.5317(2) 0.8860(3) 0.18792(19) 0.0456(13) Uani 1 1 d . . . . .
N13 N 0.5117(2) 0.7307(3) 0.41324(17) 0.0431(13) Uani 1 1 d . . . . .
N14 N 0.6392(2) 0.8173(4) 0.4901(2) 0.0697(19) Uani 1 1 d . . . . .
N15 N 0.6875(5) 0.9194(8) 0.4171(4) 0.195(7) Uani 1 1 d . . . . .
N16 N 0.5524(5) 0.9734(6) 0.4192(4) 0.161(5) Uani 1 1 d . U . B 1
N17 N 0.42870(17) 0.6500(2) 0.25269(16) 0.0323(11) Uani 1 1 d . . . . .
N18 N 0.6361(2) 0.8153(3) 0.22984(19) 0.0470(13) Uani 1 1 d . . . . .
N19 N 0.70783(19) 0.6300(3) 0.34158(17) 0.0419(12) Uani 1 1 d . . . . .
N20 N 0.64703(18) 0.4960(3) 0.23745(17) 0.0389(12) Uani 1 1 d . . . . .
N21 N 0.5879(2) 0.6449(3) 0.13460(18) 0.0476(14) Uani 1 1 d . . . . .
N22 N 0.7163(3) 0.7243(6) 0.1624(3) 0.113(3) Uani 1 1 d . . . . .
N23 N 0.7772(2) 0.7545(3) 0.2910(2) 0.0577(16) Uani 1 1 d . . . . .
N24 N 0.7724(3) 0.5619(4) 0.2401(3) 0.101(3) Uani 1 1 d . . . . .
C1 C 0.5346(2) 0.5271(3) 0.32543(18) 0.0294(12) Uani 1 1 d . . . . .
C2 C 0.4875(2) 0.4183(3) 0.32646(19) 0.0317(12) Uani 1 1 d . . . . .
C3 C 0.5912(2) 0.4232(3) 0.32743(19) 0.0328(13) Uani 1 1 d . . . . .
C4 C 0.6213(2) 0.5189(3) 0.38922(19) 0.0384(14) Uani 1 1 d . . . . .
C5 C 0.5319(2) 0.5290(3) 0.40302(19) 0.0357(13) Uani 1 1 d . . . . .
C6 C 0.5224(3) 0.4012(4) 0.4122(2) 0.0483(17) Uani 1 1 d . . . . .
C7 C 0.5707(4) 0.3408(4) 0.3734(3) 0.073(3) Uani 1 1 d . . . . .
C8 C 0.6185(4) 0.4290(5) 0.4388(3) 0.098(3) Uani 1 1 d . U . . .
C9 C 0.5481(2) 0.7576(3) 0.32986(18) 0.0296(12) Uani 1 1 d . . . . .
C10 C 0.6362(2) 0.7546(3) 0.3916(2) 0.0404(15) Uani 1 1 d . . . . .
C11 C 0.5913(2) 0.8708(3) 0.3239(2) 0.0372(14) Uani 1 1 d . . . . .
C12 C 0.4930(2) 0.8681(3) 0.1635(2) 0.0352(13) Uani 1 1 d . . . . .
C13 C 0.5347(2) 0.7681(3) 0.40217(18) 0.0335(13) Uani 1 1 d . . . . .
C14 C 0.6186(2) 0.8229(4) 0.4526(2) 0.0477(16) Uani 1 1 d . . . . .
C15 C 0.6501(4) 0.8905(6) 0.4040(3) 0.106(4) Uani 1 1 d . . . . .
C16 C 0.5613(4) 0.9237(5) 0.4056(3) 0.099(3) Uani 1 1 d . U . B 1
C17 C 0.39171(19) 0.6535(3) 0.25632(18) 0.0271(11) Uani 1 1 d . . . . .
C18 C 0.6502(2) 0.7602(3) 0.2314(2) 0.0338(13) Uani 1 1 d . . . . .
C19 C 0.6985(2) 0.6392(3) 0.3044(2) 0.0319(13) Uani 1 1 d . . . . .
C20 C 0.6576(2) 0.5517(3) 0.23491(19) 0.0327(12) Uani 1 1 d . . . . .
C21 C 0.6202(2) 0.6467(3) 0.16915(19) 0.0334(13) Uani 1 1 d . . . . .
C22 C 0.7031(3) 0.7020(5) 0.1873(2) 0.060(2) Uani 1 1 d . . . . .
C23 C 0.7431(2) 0.7202(3) 0.2721(2) 0.0392(14) Uani 1 1 d . . . . .
C24 C 0.7396(2) 0.5953(3) 0.2384(3) 0.0535(19) Uani 1 1 d . . . . .
C1M C 0.5358(6) 1.0489(8) 0.2070(5) 0.183(7) Uani 1 1 d D U . . .
H1MA H 0.526599 1.032561 0.176870 0.274 Uiso 1 1 calc R U . . .
H1MB H 0.540554 1.097937 0.207820 0.274 Uiso 1 1 calc R U . . .
H1MC H 0.509205 1.037945 0.216433 0.274 Uiso 1 1 calc R U . . .
C2M C 0.6070(5) 0.9039(8) 0.1364(4) 0.140(5) Uani 1 1 d D . . . .
H2MA H 0.572277 0.912765 0.116466 0.209 Uiso 1 1 calc R U . . .
H2MB H 0.610830 0.856126 0.144828 0.209 Uiso 1 1 calc R U . . .
H2MC H 0.628731 0.914735 0.121526 0.209 Uiso 1 1 calc R U . . .
C3M C 0.7154(3) 0.9178(5) 0.3135(3) 0.094(3) Uani 1 1 d D . . . .
H3MA H 0.710051 0.868887 0.311111 0.141 Uiso 1 1 calc R U . . .
H3MB H 0.711770 0.934454 0.339788 0.141 Uiso 1 1 calc R U . . .
H3MC H 0.749001 0.928029 0.315916 0.141 Uiso 1 1 calc R U . . .
C4M C 0.4339(6) 0.5107(7) 0.4568(5) 0.151(5) Uani 1 1 d D U . . .
H4MA H 0.417099 0.491419 0.427255 0.226 Uiso 1 1 calc R U . . .
H4MB H 0.417241 0.495409 0.475299 0.226 Uiso 1 1 calc R U . . .
H4MC H 0.468745 0.495790 0.469741 0.226 Uiso 1 1 calc R U . . .
C5M C 0.4065(12) 0.7845(15) 0.4210(10) 0.152(8) Uani 0.5 1 d D U P F 1
H5MB H 0.423525 0.826488 0.434506 0.228 Uiso 0.5 1 calc R U P F 1
H5MC H 0.371721 0.786625 0.417233 0.228 Uiso 0.5 1 calc R U P F 1
H5MD H 0.407696 0.778661 0.392218 0.228 Uiso 0.5 1 calc R U P F 1
C6M C 0.5759(4) 0.6765(6) 0.5165(3) 0.112(4) Uani 1 1 d . U . G 1
H6MA H 0.591493 0.662969 0.496761 0.168 Uiso 1 1 calc R U . G 1
H6MB H 0.593636 0.655458 0.545348 0.168 Uiso 1 1 calc R U . G 1
H6MC H 0.577319 0.725715 0.519684 0.168 Uiso 1 1 calc R U . G 1
C7M C 0.6920(7) 0.6250(13) 0.4965(6) 0.128(7) Uani 0.65 1 d D . P H 1
H7MB H 0.659620 0.631008 0.471701 0.192 Uiso 0.65 1 calc R U P H 1
H7MC H 0.698259 0.662987 0.516911 0.192 Uiso 0.65 1 calc R U P H 1
H7MD H 0.691867 0.582775 0.511817 0.192 Uiso 0.65 1 calc R U P H 1
C8M C 0.7861(4) 0.7496(5) 0.4035(3) 0.090(3) Uani 1 1 d D . . . .
H8MA H 0.797007 0.733553 0.381002 0.135 Uiso 1 1 calc R U . . .
H8MB H 0.811337 0.780113 0.423716 0.135 Uiso 1 1 calc R U . . .
H8MC H 0.754472 0.773769 0.389313 0.135 Uiso 1 1 calc R U . . .
C9M C 0.7549(7) 0.4859(8) 0.3900(5) 0.189(7) Uani 1 1 d D U . . .
H9MA H 0.725435 0.497793 0.363564 0.284 Uiso 1 1 calc R U . . .
H9MB H 0.748925 0.443369 0.402101 0.284 Uiso 1 1 calc R U . . .
H9MC H 0.783619 0.480708 0.382489 0.284 Uiso 1 1 calc R U . . .
C10M C 0.7501(3) 0.3997(5) 0.2895(3) 0.088(3) Uani 1 1 d D . . . .
H10A H 0.741170 0.423510 0.261498 0.132 Uiso 1 1 calc R U . . .
H10B H 0.771160 0.360824 0.290634 0.132 Uiso 1 1 calc R U . . .
H10C H 0.768283 0.430444 0.313885 0.132 Uiso 1 1 calc R U . . .
C11M C 0.6343(4) 0.3842(6) 0.1508(3) 0.106(4) Uani 1 1 d D . . . .
H11A H 0.641779 0.350919 0.132619 0.158 Uiso 1 1 calc R U . . .
H11B H 0.650502 0.427173 0.150046 0.158 Uiso 1 1 calc R U . . .
H11C H 0.598233 0.390957 0.139451 0.158 Uiso 1 1 calc R U . . .
C12M C 0.6123(14) 0.2302(15) 0.2243(12) 0.112(8) Uani 0.35 1 d D U P I 1
H12B H 0.607829 0.247826 0.195466 0.169 Uiso 0.35 1 calc R U P I 1
H12C H 0.583421 0.202608 0.221270 0.169 Uiso 0.35 1 calc R U P I 1
H12D H 0.642485 0.202409 0.236249 0.169 Uiso 0.35 1 calc R U P I 1
C5N C 0.3824(10) 0.7360(15) 0.4447(10) 0.140(7) Uani 0.5 1 d D U P F 2
H5NA H 0.375770 0.784089 0.446714 0.211 Uiso 0.5 1 calc R U P F 2
H5NB H 0.377588 0.711229 0.468108 0.211 Uiso 0.5 1 calc R U P F 2
H5NC H 0.359469 0.718529 0.415992 0.211 Uiso 0.5 1 calc R U P F 2
C7N C 0.7317(12) 0.6769(19) 0.5058(9) 0.103(11) Uani 0.35 1 d D . P H 2
H7NA H 0.759825 0.706521 0.509474 0.154 Uiso 0.35 1 calc R U P H 2
H7NB H 0.734956 0.660996 0.534755 0.154 Uiso 0.35 1 calc R U P H 2
H7NC H 0.700494 0.702076 0.491644 0.154 Uiso 0.35 1 calc R U P H 2
C12N C 0.6440(8) 0.2308(10) 0.2739(8) 0.146(7) Uani 0.65 1 d D U P I 2
H12E H 0.677899 0.235507 0.275667 0.219 Uiso 0.65 1 calc R U P I 2
H12F H 0.628882 0.189555 0.257655 0.219 Uiso 0.65 1 calc R U P I 2
H12G H 0.645022 0.228205 0.303629 0.219 Uiso 0.65 1 calc R U P I 2
O2S O 0.2646(15) 0.954(2) 0.4938(14) 0.149(14) Uiso 0.25 1 d D . P J 1
C2S C 0.3121(13) 0.9832(19) 0.5048(12) 0.074(10) Uiso 0.25 1 d D . P J 1
O3S O 0.480(2) 0.838(3) 0.604(2) 0.105(18) Uiso 0.125 1 d D . P K 1
C3S C 0.437(4) 0.847(7) 0.565(3) 0.17(5) Uiso 0.125 1 d D . P K 1
O4S O 0.370(3) 1.012(4) 0.474(3) 0.15(3) Uiso 0.125 1 d D . P L 3
C4S C 0.338(2) 0.997(3) 0.4958(18) 0.050(13) Uiso 0.125 1 d D . P L 3
O5S O 0.4964(15) 0.898(2) 0.5776(13) 0.146(13) Uiso 0.25 1 d D . P M 2
C5S C 0.526(2) 0.931(3) 0.5571(19) 0.14(2) Uiso 0.25 1 d D . P M 2
O6S O 0.4818(14) 0.8410(18) 0.4985(12) 0.132(12) Uiso 0.25 1 d D . P N 1
C6S C 0.521(2) 0.887(3) 0.502(2) 0.18(3) Uiso 0.25 1 d D . P N 1
O7S O 0.332(3) 0.751(4) 0.497(2) 0.12(2) Uiso 0.125 1 d D . P O 2
C7S C 0.374(4) 0.786(6) 0.529(4) 0.15(4) Uiso 0.125 1 d D . P O 2
O8S O 0.349(2) 0.716(3) 0.4755(19) 0.21(2) Uiso 0.25 1 d D . P P 1
C8S C 0.392(2) 0.735(4) 0.513(2) 0.16(2) Uiso 0.25 1 d D . P P 1
O9S O 0.3308(14) 0.615(2) 0.4388(12) 0.047(10) Uiso 0.125 1 d D . P Q 1
C9S C 0.305(4) 0.582(5) 0.3973(19) 0.08(2) Uiso 0.125 1 d D . P Q 1
O10S O 0.3307(11) 0.5800(18) 0.4342(10) 0.100(10) Uiso 0.25 1 d D . P R 2
C10S C 0.2834(15) 0.562(3) 0.4011(14) 0.087(13) Uiso 0.25 1 d D . P R 2
O11S O 0.306(3) 0.538(4) 0.396(3) 0.14(3) Uiso 0.125 1 d D . P S 3
C11S C 0.284(3) 0.594(5) 0.408(3) 0.08(3) Uiso 0.125 1 d D . P S 3
O12S O 0.636(2) 0.228(3) 0.335(2) 0.103(18) Uiso 0.125 1 d D . P T 1
C12S C 0.686(3) 0.238(6) 0.339(4) 0.13(4) Uiso 0.125 1 d D . P T 1
O13S O 0.576(2) 0.204(3) 0.169(2) 0.23(2) Uiso 0.25 1 d D . P U 3
C13S C 0.543(3) 0.223(4) 0.126(2) 0.18(3) Uiso 0.25 1 d D . P U 3
O14S O 0.7200(13) 0.2930(17) 0.3642(9) 0.099(9) Uiso 0.25 1 d D . P V 2
C14S C 0.7231(14) 0.3120(19) 0.4069(9) 0.064(9) Uiso 0.25 1 d D . P V 2
O15S O 0.7423(6) 0.3196(8) 0.3763(5) 0.087(4) Uiso 0.5 1 d . . P W 3
C15S C 0.7048(12) 0.2799(17) 0.3945(11) 0.139(10) Uiso 0.5 1 d . . P W 3
O16S O 0.435(3) 0.861(4) 0.643(3) 0.14(2) Uiso 0.125 1 d D . P X 2
C16S C 0.400(3) 0.896(5) 0.656(3) 0.11(3) Uiso 0.125 1 d D . P X 2
O17S O 0.7971(18) 0.435(2) 0.5190(16) 0.165(16) Uiso 0.25 1 d D . P . .
C17S C 0.761(2) 0.485(3) 0.513(2) 0.129(19) Uiso 0.25 1 d D . P . .
O18S O 0.598(2) 1.093(3) 0.1558(19) 0.081(15) Uiso 0.125 1 d D . P Y 2
C18S C 0.628(2) 1.139(3) 0.145(2) 0.063(17) Uiso 0.125 1 d D . P Y 2
H4M H 0.4022(14) 0.593(2) 0.450(3) 0.095 Uiso 1 1 d D U . . .
H5M H 0.445(3) 0.746(4) 0.4757(12) 0.095 Uiso 0.5 1 d D U P Z 1
H5MA H 0.448(2) 0.764(5) 0.462(6) 0.095 Uiso 0.5 1 d D U P A 2
H6M H 0.517(3) 0.654(5) 0.520(2) 0.095 Uiso 1 1 d D U . . .
H12A H 0.5851(12) 0.274(3) 0.248(5) 0.095 Uiso 0.65 1 d D U P B 2
H12M H 0.605(9) 0.272(3) 0.272(5) 0.095 Uiso 0.35 1 d D U P C 1
O19S O 0.634(2) 1.097(3) 0.1668(17) 0.088(16) Uiso 0.125 1 d D . P D 3
C19S C 0.641(3) 1.123(4) 0.1297(19) 0.067(19) Uiso 0.125 1 d D . P D 3
O20S O 0.6073(7) 1.0704(8) 0.1373(6) 0.107(5) Uiso 0.5 1 d D . P E 1
C20S C 0.6557(11) 1.095(2) 0.1467(16) 0.201(18) Uiso 0.5 1 d D . P E 1
O21S O 0.5998(9) 1.0855(13) 0.3087(8) 0.073(6) Uiso 0.25 1 d D . P F 1
C21S C 0.6499(12) 1.076(3) 0.3377(15) 0.102(14) Uiso 0.25 1 d D . P F 1
O22S O 0.6162(17) 1.064(2) 0.3423(12) 0.131(12) Uiso 0.25 1 d D . P G 2
C22S C 0.6271(16) 1.0894(18) 0.3091(12) 0.067(9) Uiso 0.25 1 d D . P G 2
O1SA O 0.4537(14) 0.2293(19) 0.2176(12) 0.136(12) Uiso 0.25 1 d . . P H 2
O1SB O 0.5164(16) 0.238(2) 0.2165(15) 0.069(12) Uiso 0.125 1 d . . P H 2
C1S C 0.500000 0.2521(15) 0.250000 0.146(10) Uiso 0.75 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.126(6) . ?
Re1 C2 2.129(6) . ?
Re1 C3 2.135(6) . ?
Re1 C4 2.125(6) . ?
Re1 C5 2.140(6) . ?
Re1 C6 2.143(6) . ?
Re1 C7 2.109(8) . ?
Re1 C8 2.105(8) . ?
Re2 C9 2.126(6) . ?
Re2 C10 2.131(6) . ?
Re2 C11 2.138(7) . ?
Re2 C12 2.136(6) 2_655 ?
Re2 C13 2.136(6) . ?
Re2 C14 2.144(6) . ?
Re2 C15 2.142(9) . ?
Re2 C16 2.104(8) . ?
Re3 C17 2.140(5) 2_655 ?
Re3 C18 2.127(6) . ?
Re3 C19 2.116(6) . ?
Re3 C20 2.139(6) . ?
Re3 C21 2.129(6) . ?
Re3 C22 2.152(7) . ?
Re3 C23 2.141(6) . ?
Re3 C24 2.115(6) . ?
W1 C1 2.126(6) . ?
W1 C2 2.129(6) . ?
W1 C3 2.135(6) . ?
W1 C4 2.125(6) . ?
W1 C5 2.140(6) . ?
W1 C6 2.143(6) . ?
W1 C7 2.109(8) . ?
W1 C8 2.105(8) . ?
W2 C9 2.126(6) . ?
W2 C10 2.131(6) . ?
W2 C11 2.138(7) . ?
W2 C12 2.136(6) 2_655 ?
W2 C13 2.136(6) . ?
W2 C14 2.144(6) . ?
W2 C15 2.142(9) . ?
W3 C17 2.140(5) 2_655 ?
W3 C18 2.127(6) . ?
W3 C19 2.116(6) . ?
W3 C20 2.139(6) . ?
W3 C21 2.129(6) . ?
W3 C22 2.152(7) . ?
W3 C23 2.141(6) . ?
W3 C24 2.115(6) . ?
Fe1 N1 2.092(5) 2_655 ?
Fe1 N1 2.092(5) . ?
Fe1 N9 2.096(5) 2_655 ?
Fe1 N9 2.096(5) . ?
Fe1 N17 2.094(4) 2_655 ?
Fe1 N17 2.094(4) . ?
Fe2 O1M 2.118(5) . ?
Fe2 O2M 2.150(5) . ?
Fe2 O3M 2.110(5) . ?
Fe2 N11 2.130(6) . ?
Fe2 N12 2.126(5) . ?
Fe2 N18 2.133(6) . ?
Fe3 O4M 2.138(5) . ?
Fe3 O5M 2.120(6) . ?
Fe3 O6M 2.117(5) . ?
Fe3 N5 2.149(6) . ?
Fe3 N13 2.127(5) . ?
Fe3 N21 2.130(6) 2_655 ?
Fe4 O7M 2.162(5) . ?
Fe4 O8M 2.128(4) . ?
Fe4 O9M 2.118(5) . ?
Fe4 N4 2.126(6) . ?
Fe4 N10 2.143(6) . ?
Fe4 N19 2.128(5) . ?
Fe5 O10M 2.122(4) . ?
Fe5 O11M 2.151(4) . ?
Fe5 O12M 2.130(5) . ?
Fe5 N2 2.143(5) 2_655 ?
Fe5 N3 2.148(5) . ?
Fe5 N20 2.151(5) . ?
O1M H1M 0.861(10) . ?
O1M C1M 1.420(13) . ?
O2M H2M 0.858(10) . ?
O2M C2M 1.471(13) . ?
O3M H3M 0.855(9) . ?
O3M C3M 1.399(10) . ?
O4M C4M 1.337(13) . ?
O4M H4M 0.864(19) . ?
O5M C5M 1.42(3) . ?
O5M C5N 1.36(3) . ?
O5M H5M 0.86(2) . ?
O5M H5MA 0.862(19) . ?
O6M C6M 1.389(10) . ?
O6M H6M 0.84(2) . ?
O7M H7M 0.853(10) . ?
O7M H7MA 0.85(2) . ?
O7M C7M 1.447(17) . ?
O7M C7N 1.35(3) . ?
O8M H8M 0.856(9) . ?
O8M C8M 1.408(9) . ?
O9M H9M 0.863(10) . ?
O9M C9M 1.462(15) . ?
O10M H10M 0.859(10) . ?
O10M C10M 1.425(9) . ?
O11M H11M 0.856(9) . ?
O11M C11M 1.400(9) . ?
O12M C12M 1.37(3) . ?
O12M C12N 1.308(19) . ?
O12M H12A 0.886(19) . ?
O12M H12M 0.86(2) . ?
N1 C1 1.133(7) . ?
N2 C2 1.129(7) . ?
N3 C3 1.138(7) . ?
N4 C4 1.146(8) . ?
N5 C5 1.141(7) . ?
N6 C6 1.128(8) . ?
N7 C7 1.120(10) . ?
N8 C8 1.111(11) . ?
N9 C9 1.133(7) . ?
N10 C10 1.132(8) . ?
N11 C11 1.137(8) . ?
N12 C12 1.128(7) . ?
N13 C13 1.137(7) . ?
N14 C14 1.127(8) . ?
N15 C15 1.133(12) . ?
N16 C16 1.133(11) . ?
N17 C17 1.122(6) . ?
N18 C18 1.137(7) . ?
N19 C19 1.146(7) . ?
N20 C20 1.135(7) . ?
N21 C21 1.131(7) . ?
N22 C22 1.113(9) . ?
N23 C23 1.138(8) . ?
N24 C24 1.129(8) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C2M H2MA 0.9600 . ?
C2M H2MB 0.9600 . ?
C2M H2MC 0.9600 . ?
C3M H3MA 0.9600 . ?
C3M H3MB 0.9600 . ?
C3M H3MC 0.9600 . ?
C4M H4MA 0.9600 . ?
C4M H4MB 0.9600 . ?
C4M H4MC 0.9600 . ?
C5M H5MB 0.9600 . ?
C5M H5MC 0.9600 . ?
C5M H5MD 0.9600 . ?
C6M H6MA 0.9600 . ?
C6M H6MB 0.9600 . ?
C6M H6MC 0.9600 . ?
C7M H7MB 0.9600 . ?
C7M H7MC 0.9600 . ?
C7M H7MD 0.9600 . ?
C8M H8MA 0.9600 . ?
C8M H8MB 0.9600 . ?
C8M H8MC 0.9600 . ?
C9M H9MA 0.9600 . ?
C9M H9MB 0.9600 . ?
C9M H9MC 0.9600 . ?
C10M H10A 0.9600 . ?
C10M H10B 0.9600 . ?
C10M H10C 0.9600 . ?
C11M H11A 0.9600 . ?
C11M H11B 0.9600 . ?
C11M H11C 0.9600 . ?
C12M H12B 0.9600 . ?
C12M H12C 0.9600 . ?
C12M H12D 0.9600 . ?
C5N H5NA 0.9600 . ?
C5N H5NB 0.9600 . ?
C5N H5NC 0.9600 . ?
C7N H7NA 0.9600 . ?
C7N H7NB 0.9600 . ?
C7N H7NC 0.9600 . ?
C12N H12E 0.9600 . ?
C12N H12F 0.9600 . ?
C12N H12G 0.9600 . ?
O2S C2S 1.386(19) . ?
O2S O17S 1.03(5) 3_455 ?
O2S C17S 0.92(6) 3_455 ?
C2S O17S 1.20(5) 3_455 ?
C2S C17S 1.61(6) 3_455 ?
O3S C3S 1.39(2) . ?
O4S C4S 1.40(2) . ?
O5S C5S 1.44(2) . ?
O6S C6S 1.40(2) . ?
O7S C7S 1.40(2) . ?
O8S C8S 1.40(2) . ?
O9S C9S 1.40(2) . ?
O10S C10S 1.396(19) . ?
O11S C11S 1.39(2) . ?
O12S C12S 1.39(2) . ?
O13S C13S 1.40(2) . ?
O14S C14S 1.409(19) . ?
O15S C15S 1.63(3) . ?
O16S C16S 1.41(2) . ?
C16S O22S 0.92(8) 5_676 ?
C16S C22S 1.66(9) 5_676 ?
O17S C17S 1.38(2) . ?
O18S C18S 1.39(2) . ?
O19S C19S 1.40(2) . ?
O20S C20S 1.386(19) . ?
O21S C21S 1.378(19) . ?
O22S C22S 1.341(19) . ?
O1SA C1S 1.39(4) . ?
O1SB C1S 1.38(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 C2 72.5(2) . . ?
C1 Re1 C3 74.5(2) . . ?
C1 Re1 C5 73.9(2) . . ?
C1 Re1 C6 129.5(2) . . ?
C2 Re1 C3 88.6(2) . . ?
C2 Re1 C5 94.8(2) . . ?
C2 Re1 C6 74.2(2) . . ?
C3 Re1 C5 145.5(2) . . ?
C3 Re1 C6 140.8(2) . . ?
C4 Re1 C1 72.7(2) . . ?
C4 Re1 C2 144.6(2) . . ?
C4 Re1 C3 75.7(2) . . ?
C4 Re1 C5 82.1(2) . . ?
C4 Re1 C6 136.0(2) . . ?
C5 Re1 C6 72.2(2) . . ?
C7 Re1 C1 134.5(3) . . ?
C7 Re1 C2 79.6(3) . . ?
C7 Re1 C3 69.6(3) . . ?
C7 Re1 C4 122.0(3) . . ?
C7 Re1 C5 144.7(3) . . ?
C7 Re1 C6 72.8(3) . . ?
C8 Re1 C1 140.3(3) . . ?
C8 Re1 C2 146.2(3) . . ?
C8 Re1 C3 106.1(4) . . ?
C8 Re1 C4 69.2(3) . . ?
C8 Re1 C5 89.8(4) . . ?
C8 Re1 C6 75.5(3) . . ?
C8 Re1 C7 77.6(4) . . ?
C9 Re2 C10 72.5(2) . . ?
C9 Re2 C11 74.2(2) . . ?
C9 Re2 C12 71.9(2) . 2_655 ?
C9 Re2 C13 73.5(2) . . ?
C9 Re2 C14 131.1(2) . . ?
C9 Re2 C15 133.1(3) . . ?
C10 Re2 C11 91.2(2) . . ?
C10 Re2 C12 144.2(2) . 2_655 ?
C10 Re2 C13 93.0(2) . . ?
C10 Re2 C14 75.2(2) . . ?
C10 Re2 C15 77.5(4) . . ?
C11 Re2 C14 142.1(2) . . ?
C11 Re2 C15 71.3(3) . . ?
C12 Re2 C11 75.8(2) 2_655 . ?
C12 Re2 C14 133.7(2) 2_655 . ?
C12 Re2 C15 126.7(4) 2_655 . ?
C13 Re2 C11 144.4(2) . . ?
C13 Re2 C12 80.4(2) . 2_655 ?
C13 Re2 C14 72.7(2) . . ?
C13 Re2 C15 143.9(3) . . ?
C15 Re2 C14 71.2(3) . . ?
C16 Re2 C9 140.7(3) . . ?
C16 Re2 C10 146.5(3) . . ?
C16 Re2 C11 101.5(4) . . ?
C16 Re2 C12 69.3(3) . 2_655 ?
C16 Re2 C13 94.2(4) . . ?
C16 Re2 C14 75.9(3) . . ?
C16 Re2 C15 77.6(5) . . ?
C17 Re3 C22 136.2(2) 2_655 . ?
C17 Re3 C23 127.0(2) 2_655 . ?
C18 Re3 C17 72.0(2) . 2_655 ?
C18 Re3 C20 143.2(2) . . ?
C18 Re3 C21 85.1(2) . . ?
C18 Re3 C22 79.4(3) . . ?
C18 Re3 C23 74.2(2) . . ?
C19 Re3 C17 74.0(2) . 2_655 ?
C19 Re3 C18 99.0(2) . . ?
C19 Re3 C20 78.3(2) . . ?
C19 Re3 C21 145.5(2) . . ?
C19 Re3 C22 144.4(2) . . ?
C19 Re3 C23 72.4(2) . . ?
C20 Re3 C17 72.0(2) . 2_655 ?
C20 Re3 C22 123.7(3) . . ?
C20 Re3 C23 136.3(2) . . ?
C21 Re3 C17 74.9(2) . 2_655 ?
C21 Re3 C20 78.3(2) . . ?
C21 Re3 C22 70.2(3) . . ?
C21 Re3 C23 140.3(2) . . ?
C23 Re3 C22 72.9(3) . . ?
C24 Re3 C17 141.7(2) . 2_655 ?
C24 Re3 C18 145.7(2) . . ?
C24 Re3 C19 89.2(3) . . ?
C24 Re3 C20 71.0(2) . . ?
C24 Re3 C21 106.6(3) . . ?
C24 Re3 C22 74.9(3) . . ?
C24 Re3 C23 76.8(2) . . ?
C1 W1 C2 72.5(2) . . ?
C1 W1 C3 74.5(2) . . ?
C1 W1 C5 73.9(2) . . ?
C1 W1 C6 129.5(2) . . ?
C2 W1 C3 88.6(2) . . ?
C2 W1 C5 94.8(2) . . ?
C2 W1 C6 74.2(2) . . ?
C3 W1 C5 145.5(2) . . ?
C3 W1 C6 140.8(2) . . ?
C4 W1 C1 72.7(2) . . ?
C4 W1 C2 144.6(2) . . ?
C4 W1 C3 75.7(2) . . ?
C4 W1 C5 82.1(2) . . ?
C4 W1 C6 136.0(2) . . ?
C5 W1 C6 72.2(2) . . ?
C7 W1 C1 134.5(3) . . ?
C7 W1 C2 79.6(3) . . ?
C7 W1 C3 69.6(3) . . ?
C7 W1 C4 122.0(3) . . ?
C7 W1 C5 144.7(3) . . ?
C7 W1 C6 72.8(3) . . ?
C8 W1 C1 140.3(3) . . ?
C8 W1 C2 146.2(3) . . ?
C8 W1 C3 106.1(4) . . ?
C8 W1 C4 69.2(3) . . ?
C8 W1 C5 89.8(4) . . ?
C8 W1 C6 75.5(3) . . ?
C8 W1 C7 77.6(4) . . ?
C9 W2 C10 72.5(2) . . ?
C9 W2 C11 74.2(2) . . ?
C9 W2 C12 71.9(2) . 2_655 ?
C9 W2 C13 73.5(2) . . ?
C9 W2 C14 131.1(2) . . ?
C9 W2 C15 133.1(3) . . ?
C10 W2 C11 91.2(2) . . ?
C10 W2 C12 144.2(2) . 2_655 ?
C10 W2 C13 93.0(2) . . ?
C10 W2 C14 75.2(2) . . ?
C10 W2 C15 77.5(4) . . ?
C11 W2 C14 142.1(2) . . ?
C11 W2 C15 71.3(3) . . ?
C12 W2 C11 75.8(2) 2_655 . ?
C12 W2 C14 133.7(2) 2_655 . ?
C12 W2 C15 126.7(4) 2_655 . ?
C13 W2 C11 144.4(2) . . ?
C13 W2 C12 80.4(2) . 2_655 ?
C13 W2 C14 72.7(2) . . ?
C13 W2 C15 143.9(3) . . ?
C15 W2 C14 71.2(3) . . ?
C17 W3 C22 136.2(2) 2_655 . ?
C17 W3 C23 127.0(2) 2_655 . ?
C18 W3 C17 72.0(2) . 2_655 ?
C18 W3 C20 143.2(2) . . ?
C18 W3 C21 85.1(2) . . ?
C18 W3 C22 79.4(3) . . ?
C18 W3 C23 74.2(2) . . ?
C19 W3 C17 74.0(2) . 2_655 ?
C19 W3 C18 99.0(2) . . ?
C19 W3 C20 78.3(2) . . ?
C19 W3 C21 145.5(2) . . ?
C19 W3 C22 144.4(2) . . ?
C19 W3 C23 72.4(2) . . ?
C20 W3 C17 72.0(2) . 2_655 ?
C20 W3 C22 123.7(3) . . ?
C20 W3 C23 136.3(2) . . ?
C21 W3 C17 74.9(2) . 2_655 ?
C21 W3 C20 78.3(2) . . ?
C21 W3 C22 70.2(3) . . ?
C21 W3 C23 140.3(2) . . ?
C23 W3 C22 72.9(3) . . ?
C24 W3 C17 141.7(2) . 2_655 ?
C24 W3 C18 145.7(2) . . ?
C24 W3 C19 89.2(3) . . ?
C24 W3 C20 71.0(2) . . ?
C24 W3 C21 106.6(3) . . ?
C24 W3 C22 74.9(3) . . ?
C24 W3 C23 76.8(2) . . ?
N1 Fe1 N1 88.3(3) 2_655 . ?
N1 Fe1 N9 174.59(18) 2_655 . ?
N1 Fe1 N9 88.72(18) . . ?
N1 Fe1 N9 174.60(18) . 2_655 ?
N1 Fe1 N9 88.73(18) 2_655 2_655 ?
N1 Fe1 N17 89.47(18) 2_655 2_655 ?
N1 Fe1 N17 89.47(18) . . ?
N1 Fe1 N17 93.31(18) . 2_655 ?
N1 Fe1 N17 93.31(18) 2_655 . ?
N9 Fe1 N9 94.6(3) . 2_655 ?
N17 Fe1 N9 91.16(18) 2_655 2_655 ?
N17 Fe1 N9 91.16(18) . . ?
N17 Fe1 N9 86.21(18) 2_655 . ?
N17 Fe1 N9 86.21(18) . 2_655 ?
N17 Fe1 N17 176.1(3) 2_655 . ?
O1M Fe2 O2M 87.2(3) . . ?
O1M Fe2 N11 90.4(2) . . ?
O1M Fe2 N12 90.8(2) . . ?
O1M Fe2 N18 175.2(2) . . ?
O3M Fe2 O1M 86.0(2) . . ?
O3M Fe2 O2M 87.9(2) . . ?
O3M Fe2 N11 88.2(2) . . ?
O3M Fe2 N12 175.4(2) . . ?
O3M Fe2 N18 90.6(2) . . ?
N11 Fe2 O2M 175.6(2) . . ?
N11 Fe2 N18 92.8(2) . . ?
N12 Fe2 O2M 88.6(2) . . ?
N12 Fe2 N11 95.2(2) . . ?
N12 Fe2 N18 92.4(2) . . ?
N18 Fe2 O2M 89.4(2) . . ?
O4M Fe3 N5 92.5(2) . . ?
O5M Fe3 O4M 85.1(3) . . ?
O5M Fe3 N5 176.3(3) . . ?
O5M Fe3 N13 89.9(3) . . ?
O5M Fe3 N21 90.6(3) . 2_655 ?
O6M Fe3 O4M 85.2(2) . . ?
O6M Fe3 O5M 86.3(3) . . ?
O6M Fe3 N5 90.7(2) . . ?
O6M Fe3 N13 90.90(19) . . ?
O6M Fe3 N21 173.7(2) . 2_655 ?
N13 Fe3 O4M 173.9(2) . . ?
N13 Fe3 N5 92.3(2) . . ?
N13 Fe3 N21 94.6(2) . 2_655 ?
N21 Fe3 O4M 89.1(2) 2_655 . ?
N21 Fe3 N5 92.2(2) 2_655 . ?
O8M Fe4 O7M 86.7(2) . . ?
O8M Fe4 N10 90.7(2) . . ?
O9M Fe4 O7M 84.8(2) . . ?
O9M Fe4 O8M 89.2(2) . . ?
O9M Fe4 N4 88.5(2) . . ?
O9M Fe4 N10 177.2(2) . . ?
O9M Fe4 N19 91.7(2) . . ?
N4 Fe4 O7M 89.0(2) . . ?
N4 Fe4 O8M 175.3(2) . . ?
N4 Fe4 N10 91.5(2) . . ?
N4 Fe4 N19 95.2(2) . . ?
N10 Fe4 O7M 92.4(2) . . ?
N19 Fe4 O7M 174.5(2) . . ?
N19 Fe4 O8M 89.04(19) . . ?
N19 Fe4 N10 91.2(2) . . ?
O10M Fe5 O11M 87.06(19) . . ?
O10M Fe5 O12M 87.6(2) . . ?
O10M Fe5 N2 177.9(2) . 2_655 ?
O10M Fe5 N3 90.5(2) . . ?
O10M Fe5 N20 89.1(2) . . ?
O11M Fe5 N20 88.58(19) . . ?
O12M Fe5 O11M 85.2(2) . . ?
O12M Fe5 N2 91.1(2) . 2_655 ?
O12M Fe5 N3 89.7(2) . . ?
O12M Fe5 N20 173.1(2) . . ?
N2 Fe5 O11M 91.20(18) 2_655 . ?
N2 Fe5 N3 91.1(2) 2_655 . ?
N2 Fe5 N20 92.1(2) 2_655 . ?
N3 Fe5 O11M 174.37(19) . . ?
N3 Fe5 N20 96.47(19) . . ?
Fe2 O1M H1M 120.4(18) . . ?
C1M O1M Fe2 128.2(7) . . ?
C1M O1M H1M 108.2(19) . . ?
Fe2 O2M H2M 127(2) . . ?
C2M O2M Fe2 121.8(6) . . ?
C2M O2M H2M 107.8(19) . . ?
Fe2 O3M H3M 122.6(16) . . ?
C3M O3M Fe2 127.7(5) . . ?
C3M O3M H3M 108.6(16) . . ?
Fe3 O4M H4M 114(3) . . ?
C4M O4M Fe3 131.8(7) . . ?
C4M O4M H4M 109(3) . . ?
Fe3 O5M H5M 119(4) . . ?
Fe3 O5M H5MA 116(3) . . ?
C5M O5M Fe3 122.8(13) . . ?
C5M O5M H5M 103(4) . . ?
C5N O5M Fe3 136.0(13) . . ?
C5N O5M H5MA 108(3) . . ?
Fe3 O6M H6M 122(6) . . ?
C6M O6M Fe3 129.7(5) . . ?
C6M O6M H6M 106(6) . . ?
Fe4 O7M H7M 127(2) . . ?
Fe4 O7M H7MA 118(4) . . ?
C7M O7M Fe4 122.7(8) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 125.5(15) . . ?
C7N O7M H7MA 114(5) . . ?
Fe4 O8M H8M 122.7(15) . . ?
C8M O8M Fe4 128.0(4) . . ?
C8M O8M H8M 109.1(15) . . ?
Fe4 O9M H9M 128(2) . . ?
C9M O9M Fe4 119.5(7) . . ?
C9M O9M H9M 105(2) . . ?
Fe5 O10M H10M 120.2(17) . . ?
C10M O10M Fe5 127.9(5) . . ?
C10M O10M H10M 107.8(18) . . ?
Fe5 O11M H11M 122.0(16) . . ?
C11M O11M Fe5 127.8(4) . . ?
C11M O11M H11M 109.6(15) . . ?
Fe5 O12M H12A 113(3) . . ?
Fe5 O12M H12M 118(3) . . ?
C12M O12M Fe5 130.9(15) . . ?
C12M O12M H12M 109(4) . . ?
C12N O12M Fe5 137.6(10) . . ?
C12N O12M H12A 106(3) . . ?
C1 N1 Fe1 179.4(5) . . ?
C2 N2 Fe5 171.2(5) . 2_655 ?
C3 N3 Fe5 175.0(5) . . ?
C4 N4 Fe4 179.4(6) . . ?
C5 N5 Fe3 170.5(5) . . ?
C9 N9 Fe1 175.0(5) . . ?
C10 N10 Fe4 173.4(6) . . ?
C11 N11 Fe2 175.4(6) . . ?
C12 N12 Fe2 177.0(6) . . ?
C13 N13 Fe3 173.4(5) . . ?
C17 N17 Fe1 176.3(5) . . ?
C18 N18 Fe2 172.4(5) . . ?
C19 N19 Fe4 170.2(5) . . ?
C20 N20 Fe5 176.3(5) . . ?
C21 N21 Fe3 174.6(6) . 2_655 ?
N1 C1 Re1 178.0(5) . . ?
N1 C1 W1 178.0(5) . . ?
N2 C2 Re1 178.1(5) . . ?
N2 C2 W1 178.1(5) . . ?
N3 C3 Re1 176.9(5) . . ?
N3 C3 W1 176.9(5) . . ?
N4 C4 Re1 178.9(6) . . ?
N4 C4 W1 178.9(6) . . ?
N5 C5 Re1 176.9(6) . . ?
N5 C5 W1 176.9(6) . . ?
N6 C6 Re1 178.7(7) . . ?
N6 C6 W1 178.7(7) . . ?
N7 C7 Re1 178.8(8) . . ?
N7 C7 W1 178.8(8) . . ?
N8 C8 Re1 177.9(10) . . ?
N8 C8 W1 177.9(10) . . ?
N9 C9 Re2 176.7(5) . . ?
N9 C9 W2 176.7(5) . . ?
N10 C10 Re2 178.3(6) . . ?
N10 C10 W2 178.3(6) . . ?
N11 C11 Re2 176.9(5) . . ?
N11 C11 W2 176.9(5) . . ?
N12 C12 Re2 178.1(5) . 2_655 ?
N13 C13 Re2 176.5(5) . . ?
N13 C13 W2 176.5(5) . . ?
N14 C14 Re2 178.9(7) . . ?
N14 C14 W2 178.9(7) . . ?
N15 C15 Re2 177.9(14) . . ?
N15 C15 W2 177.9(14) . . ?
N16 C16 Re2 177.8(12) . . ?
N17 C17 Re3 178.2(5) . 2_655 ?
N18 C18 Re3 178.8(6) . . ?
N18 C18 W3 178.8(6) . . ?
N19 C19 Re3 177.4(5) . . ?
N19 C19 W3 177.4(5) . . ?
N20 C20 Re3 175.7(5) . . ?
N20 C20 W3 175.7(5) . . ?
N21 C21 Re3 175.1(5) . . ?
N21 C21 W3 175.1(5) . . ?
N22 C22 Re3 179.3(9) . . ?
N22 C22 W3 179.3(9) . . ?
N23 C23 Re3 178.5(6) . . ?
N23 C23 W3 178.5(6) . . ?
N24 C24 Re3 179.9(9) . . ?
N24 C24 W3 179.9(9) . . ?
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 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 . . ?
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 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 . . ?
O17S O2S C2S 57(3) 3_455 . ?
C17S O2S C2S 86(5) 3_455 . ?
C17S O2S O17S 90(5) 3_455 3_455 ?
O2S C2S C17S 35(3) . 3_455 ?
O17S C2S O2S 46(3) 3_455 . ?
O17S C2S C17S 57(2) 3_455 3_455 ?
O22S C16S O16S 151(10) 5_676 . ?
O2S O17S C2S 76(3) 3_545 3_545 ?
O2S O17S C17S 42(3) 3_545 . ?
C2S O17S C17S 77(4) 3_545 . ?
O2S C17S C2S 59(4) 3_545 3_545 ?
O2S C17S O17S 48(3) 3_545 . ?
O17S C17S C2S 47(3) . 3_545 ?
C16S O22S C22S 92(7) 5_676 . ?
O1SB C1S O1SA 83(2) . . ?
O1SB C1S O1SA 90(2) 2_655 . ?
O1SB C1S O1SB 157(5) 2_655 . ?

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
O2S O17S C17S C2S -85(5) 3_545 . . 3_545 ?
C2S O17S C17S O2S 85(5) 3_545 . . 3_545 ?
O17S O2S C2S C17S -93(5) 3_455 . . 3_455 ?
C17S O2S C2S O17S 93(5) 3_455 . . 3_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4LT
_database_code_depnum_ccdc_archive 'CCDC 2032197'
loop_
_audit_author_name
_audit_author_address
'Jedrzej Kobylarczyk'
;Jagiellonian University, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_4LT                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      48.39 Check 
RESPONSE: The methanol molecules hydrogen atoms were added
to chemical formula sum in order to provide proper molecular mass,
density etc.
;
_vrf_PLAT220_4LT                 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.6 Ratio 
RESPONSE: The terminal cyanide ligands in [W(CN)8]3- are slightly disordered,
some of CN ligands were modeled by 2 parts, however there is still few
ligands where modeling with parts did not provide better result.
;
_vrf_PLAT430_4LT                 
;
PROBLEM: Short Inter D...A Contact  O4S      ..N15A     .       2.69 Ang.  
RESPONSE: Some of crystal structures in the series show features of twinning.
Due to this fact add of hydrogen atoms into intercluster solvent molecules
in some structures is problematic. In order to handle with analysis of series
hydrogen atoms were omitted in crystallization solvent model and added 
separately to chemical formula. This alert is a consequence of the lack
of hydrogen atoms in intercluster methanol molecules.
;
_vrf_PLAT910_4LT                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The measured crystal structure is characterized by large unit-cell.
In used XRD setup some of low theta reflections are obscured by beamstop. 
In view of high crystal absorption and small number of missing reflections
the experiment with larger detector distance has not been performed.
;
# end Validation Reply Form
_audit_creation_date             2020-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Fe9 N48 O24 Re2 W4, 12(C H3 O H)'
_chemical_formula_sum            'C84 H144 Fe9 N48 O36 Re2 W4'
_chemical_formula_weight         4012.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   28.6105(9)
_cell_length_b                   19.1986(6)
_cell_length_c                   32.2988(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.5290(10)
_cell_angle_gamma                90
_cell_volume                     16266.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    5.144
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0897 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.7313. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0292
_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            73975
_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         2.397
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           22.0
_diffrn_source_power             0.99
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12316
_reflns_number_total             14365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         14365
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.132
_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)+(0.0178P)²+369.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_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
2. Shared sites
{Re2, W2}
{Re1, W1}
{Re3, W3}
3. Restrained distances
 O7M-C7M
 1.4 with sigma of 0.02
 C4M-O4M
 1.42 with sigma of 0.01
 C4N-O4M
 1.42 with sigma of 0.02
 O4M-H4M
 0.87 with sigma of 0.01
 O4M-H4MA
 0.87 with sigma of 0.01
 C3S-O3S
 1.4 with sigma of 0.02
 H4MA-O3S_$1
 2.2 with sigma of 0.02
 C7N-O7M
 1.4 with sigma of 0.02
 C7S-O7S
 1.4 with sigma of 0.02
 C6S-O6S
 1.4 with sigma of 0.02
 O1SA-C1S
 1.4 with sigma of 0.02
 O11S-C11S
 1.4 with sigma of 0.02
 C4S-O4S
 1.4 with sigma of 0.02
 O13S-C13S
 1.4 with sigma of 0.02
 C12S-O12S
 1.4 with sigma of 0.02
 C8S-O8S
 1.4 with sigma of 0.02
 O3M-H3M
 0.85 with sigma of 0.01
 O2M-H2M
 0.85 with sigma of 0.01
 O1M-H1M
 0.85 with sigma of 0.01
 O10M-H10M
 0.85 with sigma of 0.01
 O11M-H11M
 0.85 with sigma of 0.01
 O6M-H6M
 0.85 with sigma of 0.01
 O8M-H8M
 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
 O9M-H9M
 0.85 with sigma of 0.01
 C9S-O9S
 1.4 with sigma of 0.02
 C10S-O10S
 1.4 with sigma of 0.02
 C5O-O5M
 1.4 with sigma of 0.02
 C5N-O5M
 1.4 with sigma of 0.02
 C5M-O5M
 1.4 with sigma of 0.02
 O16S-C16S
 1.4 with sigma of 0.02
 O1SB-C1S
 1.4 with sigma of 0.02
 O5M-H5MB
 0.87 with sigma of 0.01
 C12M-O12M
 1.4 with sigma of 0.02
 O5S-C5S
 1.4 with sigma of 0.02
 H12M-O12M
 0.85 with sigma of 0.02
 H5MA-O5M
 0.85 with sigma of 0.02
 H5M-O5M
 0.85 with sigma of 0.02
 O14S-C14S
 1.4 with sigma of 0.02
 C15S-O15S
 1.4 with sigma of 0.02
 C15B-W2
 2.13 with sigma of 0.02
 C15A-W2
 2.13 with sigma of 0.02
 C16A-W2
 2.13 with sigma of 0.02
 C16B-W2
 2.13 with sigma of 0.02
 C4M-H4M
 1.883624 with sigma of 0.02
 C4N-H4MA
 1.90256 with sigma of 0.02
 Fe3-H4MA
 2.756348 with sigma of 0.02
 Fe3-H4M
 2.721217 with sigma of 0.02
 C3M-H3M
 1.912633 with sigma of 0.02
 Fe2-H3M
 2.687356 with sigma of 0.02
 C2M-H2M
 1.891219 with sigma of 0.02
 Fe2-H2M
 2.742154 with sigma of 0.02
 C1M-H1M
 1.90549 with sigma of 0.02
 Fe2-H1M
 2.702069 with sigma of 0.02
 C10M-H10M
 1.89647 with sigma of 0.02
 Fe5-H10M
 2.680846 with sigma of 0.02
 C11M-H11M
 1.880003 with sigma of 0.02
 Fe5-H11M
 2.711672 with sigma of 0.02
 C6M-H6M
 1.870243 with sigma of 0.02
 Fe3-H6M
 2.661203 with sigma of 0.02
 C8M-H8M
 1.881713 with sigma of 0.02
 Fe4-H8M
 2.692691 with sigma of 0.02
 C7N-H7MA
 1.898861 with sigma of 0.02
 Fe4-H7MA
 2.752477 with sigma of 0.02
 C7M-H7M
 1.898284 with sigma of 0.02
 Fe4-H7M
 2.788086 with sigma of 0.02
 C9M-H9M
 1.924594 with sigma of 0.02
 Fe4-H9M
 2.767234 with sigma of 0.02
 C5O-H5MB
 1.904549 with sigma of 0.02
 Fe3-H5MB
 2.764044 with sigma of 0.02
 H12M-Fe5
 2.67 with sigma of 0.04
 O12S-H12M
 1.87 with sigma of 0.04
 H5MA-C5N
 1.87 with sigma of 0.04
 H5MA-Fe3
 2.67 with sigma of 0.04
 H5M-Fe3
 2.67 with sigma of 0.04
 C5M-H5M
 1.87 with sigma of 0.04
 H12M-C12M
 1.87 with sigma of 0.04
 H12C-H12M
 2 with sigma of 0.04
4. Rigid bond restraints
 O4M, C4N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O6M \\sim C6M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O12M \\sim C12M: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C6M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C15B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(C16B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.2
Uanis(Re2) = Uanis(W2)
Uanis(Re1) = Uanis(W1)
Uanis(Re3) = Uanis(W3)
6. Others
 Fixed Sof: Re1(0.33333) Re2(0.33333) Re3(0.33333) W1(0.66667) W2(0.66667)
 W3(0.66667) H4M(0.5) H4MA(0.5) H5MB(0.3) H7M(0.5) H7MA(0.5) N15A(0.6)
 N16A(0.6) N15B(0.4) N16B(0.4) C15A(0.6) C16A(0.6) C15B(0.4) C16B(0.4) C4M(0.5)
 H4MB(0.5) H4MC(0.5) H4MD(0.5) C5M(0.3) H5MC(0.3) H5MD(0.3) H5ME(0.3) C7M(0.5)
 H7MB(0.5) H7MC(0.5) H7MD(0.5) C4N(0.5) H4NA(0.5) H4NB(0.5) H4NC(0.5) C5N(0.4)
 H5NA(0.4) H5NB(0.4) H5NC(0.4) C7N(0.5) H7NA(0.5) H7NB(0.5) H7NC(0.5) C5O(0.3)
 H5OA(0.3) H5OB(0.3) H5OC(0.3) O2S(0.25) C2S(0.25) O3S(0.25) C3S(0.25) O4S(0.5)
 C4S(0.5) O5S(0.125) C5S(0.125) H5M(0.3) H5MA(0.4) O6S(0.5) C6S(0.5) O7S(0.75)
 C7S(0.75) O8S(0.25) C8S(0.25) O9S(0.5) C9S(0.5) O10S(0.25) C10S(0.25)
 O11S(0.75) C11S(0.75) O12S(0.5) C12S(0.5) O13S(0.25) C13S(0.25) O14S(0.25)
 C14S(0.25) O15S(0.25) C15S(0.25) O16S(0.125) C16S(0.125) O1SA(0.25) O1SB(0.25)
 C1S(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(H5MC,H5MD,H5ME), 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), C4N(H4NA,H4NB,H4NC), C5N(H5NA,H5NB,H5NC), C7N(H7NA,H7NB,
 H7NC), C5O(H5OA,H5OB,H5OC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55806(2) 0.45069(2) 0.37245(2) 0.02065(7) Uani 0.3333 1 d . . P A 2
Re2 Re 0.57836(2) 0.83136(2) 0.37908(2) 0.02514(8) Uani 0.3333 1 d . . P B 2
Re3 Re 0.32508(2) 0.65949(2) 0.26540(2) 0.01842(7) Uani 0.3333 1 d . . P C 2
W1 W 0.55806(2) 0.45069(2) 0.37245(2) 0.02065(7) Uani 0.6667 1 d . . P A 1
W2 W 0.57836(2) 0.83136(2) 0.37908(2) 0.02514(8) Uani 0.6667 1 d D . P B 1
W3 W 0.32508(2) 0.65949(2) 0.26540(2) 0.01842(7) Uani 0.6667 1 d . . P C 1
Fe1 Fe 0.500000 0.64716(6) 0.250000 0.0129(3) Uani 1 2 d S T P . .
Fe2 Fe 0.39329(4) 0.91998(5) 0.26704(4) 0.0285(3) Uani 1 1 d D . . . .
Fe3 Fe 0.47022(4) 0.65210(6) 0.43311(3) 0.0273(2) Uani 1 1 d D . . . .
Fe4 Fe 0.71631(4) 0.62614(6) 0.41009(4) 0.0274(2) Uani 1 1 d D . . . .
Fe5 Fe 0.36917(4) 0.38870(5) 0.25327(3) 0.0217(2) Uani 1 1 d D . . . .
O1M O 0.4173(2) 1.0236(3) 0.2658(2) 0.0475(16) Uani 1 1 d D . . . .
H1M H 0.405(2) 1.049(2) 0.2420(12) 0.071 Uiso 1 1 d D U . . .
O2M O 0.3773(2) 0.9498(3) 0.3234(2) 0.0500(18) Uani 1 1 d D . . . .
H2M H 0.374(3) 0.9916(10) 0.3311(15) 0.075 Uiso 1 1 d D U . . .
O3M O 0.3209(2) 0.9553(3) 0.2239(2) 0.0451(16) Uani 1 1 d D . . . .
H3M H 0.3067(16) 0.992(3) 0.228(2) 0.068 Uiso 1 1 d D U . . .
O4M O 0.4317(2) 0.5787(3) 0.4582(2) 0.0419(14) Uani 1 1 d D U . . .
H4M H 0.3992(13) 0.582(3) 0.452(4) 0.063 Uiso 0.5 1 d D U P D 1
H4MA H 0.4114(11) 0.5892(14) 0.4716(12) 0.063 Uiso 0.5 1 d D U P E 2
O5M O 0.4292(3) 0.7289(4) 0.4523(2) 0.0566(18) Uani 1 1 d D . . . .
H5MB H 0.3965(13) 0.733(9) 0.445(10) 0.085 Uiso 0.3 1 d D U P F 3
O6M O 0.5254(2) 0.6565(3) 0.49973(17) 0.0404(14) Uani 1 1 d D U . . .
H6M H 0.5177(12) 0.649(5) 0.5223(5) 0.061 Uiso 1 1 d D U . . .
O7M O 0.7299(3) 0.6225(4) 0.4798(2) 0.0532(18) Uani 1 1 d D . . . .
H7M H 0.730(8) 0.5891(14) 0.497(2) 0.080 Uiso 0.5 1 d D U P G 1
H7MA H 0.7565(17) 0.610(8) 0.5021(11) 0.080 Uiso 0.5 1 d D U P H 2
O8M O 0.7814(2) 0.6901(3) 0.42797(18) 0.0385(14) Uani 1 1 d D . . . .
H8M H 0.8052(18) 0.691(3) 0.4545(10) 0.058 Uiso 1 1 d D U . . .
O9M O 0.7647(3) 0.5381(3) 0.4233(2) 0.0482(16) Uani 1 1 d D . . . .
H9M H 0.793(2) 0.529(3) 0.445(2) 0.072 Uiso 1 1 d D U . . .
O10M O 0.2927(2) 0.3767(3) 0.20728(18) 0.0362(13) Uani 1 1 d D . . . .
H10M H 0.2848(9) 0.363(4) 0.1803(10) 0.054 Uiso 1 1 d D U . . .
O11M O 0.3455(2) 0.3608(3) 0.30595(18) 0.0370(14) Uani 1 1 d D . . . .
H11M H 0.325(3) 0.327(3) 0.3036(13) 0.056 Uiso 1 1 d D U . . .
O12M O 0.3804(2) 0.2813(3) 0.2490(2) 0.0486(16) Uani 1 1 d D U . . .
N1 N 0.52235(19) 0.5745(3) 0.29620(18) 0.0150(11) Uani 1 1 d . . . . .
N2 N 0.4464(2) 0.4020(3) 0.2996(2) 0.0258(14) Uani 1 1 d . . . . .
N3 N 0.6084(2) 0.4106(3) 0.3008(2) 0.0263(14) Uani 1 1 d . . . . .
N4 N 0.6532(3) 0.5585(4) 0.3960(2) 0.0452(19) Uani 1 1 d . . . . .
N5 N 0.5124(2) 0.5733(3) 0.4163(2) 0.0293(15) Uani 1 1 d . . . . .
N6 N 0.4987(3) 0.3773(4) 0.4297(2) 0.048(2) Uani 1 1 d . . . . .
N7 N 0.5759(6) 0.2838(5) 0.3718(5) 0.119(6) Uani 1 1 d . . . . .
N8 N 0.6441(6) 0.4188(7) 0.4716(5) 0.129(5) Uani 1 1 d . U . . .
N9 N 0.5267(2) 0.7172(3) 0.29780(18) 0.0159(12) Uani 1 1 d . . . . .
N10 N 0.6666(2) 0.7134(4) 0.3976(2) 0.0374(17) Uani 1 1 d . . . . .
N11 N 0.4063(2) 0.8928(4) 0.2089(2) 0.0340(16) Uani 1 1 d . . . . .
N12 N 0.4665(2) 0.8897(3) 0.3113(2) 0.0331(16) Uani 1 1 d . . . . .
N13 N 0.5088(3) 0.7306(3) 0.4133(2) 0.0297(15) Uani 1 1 d . . . . .
N14 N 0.6376(3) 0.8162(4) 0.4891(2) 0.0407(18) Uani 1 1 d . . . . .
N17 N 0.5660(2) 0.6495(3) 0.24577(17) 0.0140(11) Uani 1 1 d . . . . .
N18 N 0.3655(2) 0.8193(3) 0.2696(2) 0.0332(16) Uani 1 1 d . . . . .
N19 N 0.7081(2) 0.6286(3) 0.3417(2) 0.0292(15) Uani 1 1 d . . . . .
N20 N 0.3531(2) 0.4947(3) 0.2628(2) 0.0287(14) Uani 1 1 d . . . . .
N21 N 0.4112(2) 0.6434(3) 0.3681(2) 0.0299(15) Uani 1 1 d . . . . .
N22 N 0.2866(3) 0.7314(6) 0.3380(3) 0.079(3) Uani 1 1 d . . . . .
N23 N 0.2254(3) 0.7560(4) 0.2085(2) 0.0348(16) Uani 1 1 d . . . . .
N24 N 0.2295(3) 0.5648(4) 0.2634(3) 0.053(2) Uani 1 1 d . . . . .
N15A N 0.6920(8) 0.9092(13) 0.4157(8) 0.097(7) Uani 0.6 1 d . . P B 1
N16A N 0.5594(8) 0.9812(8) 0.4161(6) 0.074(5) Uani 0.6 1 d . . P B 1
N15B N 0.6656(12) 0.9496(13) 0.4120(8) 0.068(8) Uani 0.4 1 d . . P B 2
N16B N 0.5278(10) 0.9513(14) 0.4249(7) 0.065(7) Uani 0.4 1 d . . P B 2
C1 C 0.5333(3) 0.5314(4) 0.3218(2) 0.0191(14) Uani 1 1 d . . . . .
C2 C 0.4862(3) 0.4192(4) 0.3238(2) 0.0225(15) Uani 1 1 d . . . . .
C3 C 0.5910(3) 0.4242(4) 0.3258(2) 0.0210(15) Uani 1 1 d . . . . .
C4 C 0.6196(3) 0.5216(4) 0.3879(3) 0.0310(18) Uani 1 1 d . . . . .
C5 C 0.5293(3) 0.5318(4) 0.4011(2) 0.0228(15) Uani 1 1 d . . . . .
C6 C 0.5192(3) 0.4032(4) 0.4098(3) 0.0349(19) Uani 1 1 d . . . . .
C7 C 0.5697(4) 0.3430(5) 0.3726(4) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.6140(4) 0.4305(6) 0.4365(4) 0.075(4) Uani 1 1 d . U . . .
C9 C 0.5457(2) 0.7550(3) 0.3266(2) 0.0177(14) Uani 1 1 d . . . . .
C10 C 0.6352(3) 0.7546(5) 0.3899(3) 0.0328(19) Uani 1 1 d . . . . .
C11 C 0.4106(3) 0.8714(4) 0.1775(3) 0.0271(17) Uani 1 1 d . . . . .
C12 C 0.5053(3) 0.8685(4) 0.3353(3) 0.0274(17) Uani 1 1 d . . . . .
C13 C 0.5326(3) 0.7670(4) 0.4013(2) 0.0234(16) Uani 1 1 d . . . . .
C14 C 0.6162(3) 0.8213(4) 0.4508(3) 0.0304(18) Uani 1 1 d . . . . .
C17 C 0.6040(2) 0.6540(3) 0.2428(2) 0.0171(14) Uani 1 1 d . . . . .
C18 C 0.3529(2) 0.7625(4) 0.2684(3) 0.0243(16) Uani 1 1 d . . . . .
C19 C 0.6965(3) 0.6391(4) 0.3039(2) 0.0213(15) Uani 1 1 d . . . . .
C20 C 0.3441(3) 0.5523(4) 0.2653(2) 0.0231(15) Uani 1 1 d . . . . .
C21 C 0.3811(3) 0.6466(4) 0.3325(3) 0.0248(16) Uani 1 1 d . . . . .
C22 C 0.3002(3) 0.7062(5) 0.3130(3) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.2598(3) 0.7217(4) 0.2277(3) 0.0277(17) Uani 1 1 d . . . . .
C24 C 0.2634(3) 0.5971(4) 0.2641(3) 0.0311(18) Uani 1 1 d . U . . .
C15A C 0.6530(6) 0.8817(10) 0.4018(7) 0.051(5) Uani 0.6 1 d D . P B 1
C16A C 0.5666(8) 0.9290(8) 0.4034(6) 0.045(4) Uani 0.6 1 d D . P B 1
C15B C 0.6307(12) 0.9085(13) 0.3993(8) 0.038(6) Uani 0.4 1 d . U P B 2
C16B C 0.5446(10) 0.9095(12) 0.4086(8) 0.030(5) Uani 0.4 1 d . U P B 2
C1M C 0.4663(4) 1.0505(6) 0.2944(4) 0.077(4) Uani 1 1 d D . . . .
H1MA H 0.468116 1.100085 0.287930 0.116 Uiso 1 1 calc R U . . .
H1MB H 0.492879 1.025105 0.288674 0.116 Uiso 1 1 calc R U . . .
H1MC H 0.471559 1.044703 0.326073 0.116 Uiso 1 1 calc R U . . .
C2M C 0.3895(5) 0.9069(7) 0.3624(4) 0.073(4) Uani 1 1 d D . . . .
H2MA H 0.380238 0.858515 0.353076 0.109 Uiso 1 1 calc R U . . .
H2MB H 0.370460 0.922990 0.380001 0.109 Uiso 1 1 calc R U . . .
H2MC H 0.426141 0.909754 0.381035 0.109 Uiso 1 1 calc R U . . .
C3M C 0.2850(3) 0.9172(5) 0.1862(3) 0.051(2) Uani 1 1 d D . . . .
H3MA H 0.292597 0.924617 0.159546 0.076 Uiso 1 1 calc R U . . .
H3MB H 0.250373 0.933635 0.179973 0.076 Uiso 1 1 calc R U . . .
H3MC H 0.287432 0.867424 0.193520 0.076 Uiso 1 1 calc R U . . .
C4M C 0.4481(8) 0.5110(7) 0.4744(7) 0.052(5) Uani 0.5 1 d D . P I 1
H4MB H 0.460614 0.487419 0.453929 0.078 Uiso 0.5 1 calc R U P I 1
H4MC H 0.419448 0.484752 0.475905 0.078 Uiso 0.5 1 calc R U P I 1
H4MD H 0.475555 0.513898 0.504600 0.078 Uiso 0.5 1 calc R U P I 1
C5M C 0.3800(9) 0.728(3) 0.4516(16) 0.083(14) Uani 0.3 1 d D . P J 1
H5MC H 0.361332 0.769627 0.435443 0.124 Uiso 0.3 1 calc R U P J 1
H5MD H 0.382100 0.729124 0.482673 0.124 Uiso 0.3 1 calc R U P J 1
H5ME H 0.362052 0.686283 0.436323 0.124 Uiso 0.3 1 calc R U P J 1
C6M C 0.5765(4) 0.6769(8) 0.5151(4) 0.089(4) Uani 1 1 d D U . . .
H6MA H 0.588446 0.671300 0.490735 0.133 Uiso 1 1 calc R U . . .
H6MB H 0.597233 0.647909 0.540861 0.133 Uiso 1 1 calc R U . . .
H6MC H 0.579727 0.725878 0.524427 0.133 Uiso 1 1 calc R U . . .
C7M C 0.7330(9) 0.6872(11) 0.5035(7) 0.091(10) Uani 0.5 1 d D . P K 1
H7MB H 0.748471 0.723052 0.491383 0.137 Uiso 0.5 1 calc R U P K 1
H7MC H 0.753969 0.680597 0.535733 0.137 Uiso 0.5 1 calc R U P K 1
H7MD H 0.698686 0.702023 0.499544 0.137 Uiso 0.5 1 calc R U P K 1
C8M C 0.7869(4) 0.7485(6) 0.4036(3) 0.060(3) Uani 1 1 d D . . . .
H8MA H 0.759899 0.747940 0.373088 0.091 Uiso 1 1 calc R U . . .
H8MB H 0.820240 0.746622 0.401687 0.091 Uiso 1 1 calc R U . . .
H8MC H 0.784434 0.791270 0.419108 0.091 Uiso 1 1 calc R U . . .
C9M C 0.7479(6) 0.4773(8) 0.3937(5) 0.112(6) Uani 1 1 d D . . . .
H9MA H 0.763934 0.477816 0.371990 0.168 Uiso 1 1 calc R U . . .
H9MB H 0.710725 0.478572 0.377409 0.168 Uiso 1 1 calc R U . . .
H9MC H 0.757706 0.434708 0.411892 0.168 Uiso 1 1 calc R U . . .
C10M C 0.2483(3) 0.4023(5) 0.2116(3) 0.045(2) Uani 1 1 d D . . . .
H10A H 0.228414 0.430357 0.185016 0.067 Uiso 1 1 calc R U . . .
H10B H 0.258160 0.431079 0.238792 0.067 Uiso 1 1 calc R U . . .
H10C H 0.227550 0.362982 0.213876 0.067 Uiso 1 1 calc R U . . .
C11M C 0.3635(4) 0.3885(6) 0.3498(3) 0.059(3) Uani 1 1 d D . . . .
H11A H 0.380064 0.433434 0.350439 0.088 Uiso 1 1 calc R U . . .
H11B H 0.388183 0.356275 0.370860 0.088 Uiso 1 1 calc R U . . .
H11C H 0.334861 0.395161 0.358737 0.088 Uiso 1 1 calc R U . . .
C12M C 0.3540(6) 0.2326(7) 0.2196(6) 0.129(6) Uani 1 1 d D U . L 2
H12A H 0.360593 0.236363 0.192136 0.193 Uiso 1 1 calc R U . L 2
H12B H 0.317513 0.239252 0.211942 0.193 Uiso 1 1 calc R U . L 2
H12C H 0.364383 0.186438 0.233035 0.193 Uiso 1 1 calc DR U . L 2
C4N C 0.4171(10) 0.5104(9) 0.4391(10) 0.077(8) Uani 0.5 1 d D U P I 2
H4NA H 0.426456 0.504894 0.413211 0.116 Uiso 0.5 1 calc R U P I 2
H4NB H 0.380176 0.504753 0.429129 0.116 Uiso 0.5 1 calc R U P I 2
H4NC H 0.434721 0.475125 0.461925 0.116 Uiso 0.5 1 calc R U P I 2
C5N C 0.4052(13) 0.7866(13) 0.4266(10) 0.078(9) Uani 0.4 1 d D . P J 2
H5NA H 0.413661 0.789581 0.400055 0.117 Uiso 0.4 1 calc R U P J 2
H5NB H 0.416897 0.828911 0.444806 0.117 Uiso 0.4 1 calc R U P J 2
H5NC H 0.368251 0.782019 0.416779 0.117 Uiso 0.4 1 calc R U P J 2
C7N C 0.6882(7) 0.6244(14) 0.4951(6) 0.064(6) Uani 0.5 1 d D . P K 2
H7NA H 0.655836 0.631599 0.469129 0.097 Uiso 0.5 1 calc R U P K 2
H7NB H 0.693854 0.662634 0.516651 0.097 Uiso 0.5 1 calc R U P K 2
H7NC H 0.687005 0.580141 0.509792 0.097 Uiso 0.5 1 calc R U P K 2
C5O C 0.4540(14) 0.7902(15) 0.4767(13) 0.072(12) Uani 0.3 1 d D . P J 3
H5OA H 0.474677 0.777938 0.508159 0.108 Uiso 0.3 1 calc R U P J 3
H5OB H 0.428158 0.824560 0.475597 0.108 Uiso 0.3 1 calc R U P J 3
H5OC H 0.475897 0.810003 0.462866 0.108 Uiso 0.3 1 calc R U P J 3
O2S O 0.8316(11) 1.0479(16) 0.4329(10) 0.055(7) Uiso 0.25 1 d . . P M 1
C2S C 0.785(2) 1.077(3) 0.398(2) 0.074(19) Uiso 0.25 1 d . . P M 1
O3S O 0.8276(10) 1.0950(15) 0.4364(8) 0.052(7) Uiso 0.25 1 d D . P N 2
C3S C 0.7977(18) 1.064(3) 0.3946(12) 0.053(13) Uiso 0.25 1 d D . P N 2
O4S O 0.7534(8) 1.0049(11) 0.4722(7) 0.099(6) Uiso 0.5 1 d D . P . .
C4S C 0.7270(13) 1.0588(17) 0.4849(12) 0.111(11) Uiso 0.5 1 d D . P . .
O5S O 0.528(3) 1.158(3) 0.410(2) 0.08(2) Uiso 0.125 1 d D . P O 2
C5S C 0.552(2) 1.111(3) 0.445(2) 0.036(15) Uiso 0.125 1 d D . P O 2
H5M H 0.436(5) 0.7718(12) 0.450(7) 0.055 Uiso 0.3 1 d D U P P 1
H5MA H 0.411(4) 0.716(4) 0.467(4) 0.055 Uiso 0.4 1 d D U P Q 2
H12M H 0.401(2) 0.2611(15) 0.2737(10) 0.055 Uiso 1 1 d D U . . .
O6S O 0.4658(9) 1.0628(12) 0.4349(8) 0.122(8) Uiso 0.5 1 d D . P R 1
C6S C 0.5008(9) 1.1020(12) 0.4193(8) 0.066(6) Uiso 0.5 1 d D . P R 1
O7S O 0.3913(3) 1.0798(5) 0.3607(3) 0.052(2) Uiso 0.75 1 d D . P S 2
C7S C 0.3435(7) 1.1000(12) 0.3612(8) 0.113(7) Uiso 0.75 1 d D . P S 2
O8S O 0.4366(9) 1.1404(12) 0.1407(7) 0.041(6) Uiso 0.25 1 d D . P T 2
C8S C 0.4259(16) 1.110(2) 0.0990(10) 0.057(11) Uiso 0.25 1 d D . P T 2
O9S O 0.3997(7) 1.0850(10) 0.1864(6) 0.073(5) Uiso 0.5 1 d D . P U 1
C9S C 0.3475(8) 1.0814(16) 0.1603(10) 0.092(9) Uiso 0.5 1 d D . P U 1
O10S O 0.3799(10) 1.0851(12) 0.1897(7) 0.028(5) Uiso 0.25 1 d D . P V 2
C10S C 0.382(2) 1.067(3) 0.1498(12) 0.075(14) Uiso 0.25 1 d D . P V 2
O11S O 0.2616(3) 0.3169(5) 0.1252(3) 0.053(2) Uiso 0.75 1 d D . P . .
C11S C 0.2898(7) 0.2920(10) 0.1011(6) 0.092(6) Uiso 0.75 1 d D . P . .
O12S O 0.4094(8) 0.2048(11) 0.3222(7) 0.104(6) Uiso 0.5 1 d D . P W 1
C12S C 0.4485(9) 0.2309(13) 0.3628(7) 0.072(7) Uiso 0.5 1 d D . P W 1
O13S O 0.8455(10) 1.2039(13) 0.4733(8) 0.048(6) Uiso 0.25 1 d D . P X 2
C13S C 0.8438(15) 1.2515(18) 0.5047(12) 0.051(10) Uiso 0.25 1 d D . P X 2
O14S O 0.4761(11) 0.8544(16) 0.4915(10) 0.065(8) Uiso 0.25 1 d D . P Y 1
C14S C 0.5169(18) 0.891(3) 0.489(2) 0.094(18) Uiso 0.25 1 d D . P . .
O15S O 0.8553(15) 0.543(2) 0.4290(13) 0.101(12) Uiso 0.25 1 d D . P Z 2
C15S C 0.882(2) 0.510(3) 0.4707(17) 0.102(19) Uiso 0.25 1 d D . P . .
O16S O 0.788(2) 0.462(3) 0.499(2) 0.071(18) Uiso 0.125 1 d D . P A 1
C16S C 0.834(2) 0.491(4) 0.504(3) 0.047(18) Uiso 0.125 1 d D . P A 1
O1SA O 0.500000 0.2588(11) 0.250000 0.066(6) Uiso 0.5 2 d DS . P B 1
O1SB O 0.4633(14) 0.2254(19) 0.2299(8) 0.086(10) Uiso 0.25 1 d D . P B 2
C1S C 0.4799(9) 0.2319(13) 0.2776(7) 0.071(7) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.158(7) . ?
Re1 C2 2.117(7) . ?
Re1 C3 2.134(7) . ?
Re1 C4 2.121(8) . ?
Re1 C5 2.137(7) . ?
Re1 C6 2.143(8) . ?
Re1 C7 2.093(9) . ?
Re1 C8 2.086(10) . ?
Re2 C9 2.152(7) . ?
Re2 C10 2.117(9) . ?
Re2 C11 2.119(8) 2_655 ?
Re2 C12 2.124(9) . ?
Re2 C13 2.123(8) . ?
Re2 C14 2.139(8) . ?
Re2 C15B 2.02(3) . ?
Re2 C16B 2.20(2) . ?
Re3 C17 2.151(6) 2_655 ?
Re3 C18 2.119(7) . ?
Re3 C19 2.108(7) 2_655 ?
Re3 C20 2.129(8) . ?
Re3 C21 2.133(8) . ?
Re3 C22 2.134(8) . ?
Re3 C23 2.141(8) . ?
Re3 C24 2.118(7) . ?
W1 C1 2.158(7) . ?
W1 C2 2.117(7) . ?
W1 C3 2.134(7) . ?
W1 C4 2.121(8) . ?
W1 C5 2.137(7) . ?
W1 C6 2.143(8) . ?
W1 C7 2.093(9) . ?
W1 C8 2.086(10) . ?
W2 C9 2.152(7) . ?
W2 C10 2.117(9) . ?
W2 C11 2.119(8) 2_655 ?
W2 C12 2.124(9) . ?
W2 C13 2.123(8) . ?
W2 C14 2.139(8) . ?
W2 C15A 2.187(13) . ?
W2 C16A 2.110(14) . ?
W3 C17 2.151(6) 2_655 ?
W3 C18 2.119(7) . ?
W3 C19 2.108(7) 2_655 ?
W3 C20 2.129(8) . ?
W3 C21 2.133(8) . ?
W3 C22 2.134(8) . ?
W3 C23 2.141(8) . ?
W3 C24 2.118(7) . ?
Fe1 N1 1.954(6) . ?
Fe1 N1 1.954(6) 2_655 ?
Fe1 N9 1.957(6) 2_655 ?
Fe1 N9 1.957(6) . ?
Fe1 N17 1.947(5) 2_655 ?
Fe1 N17 1.947(5) . ?
Fe2 O1M 2.111(6) . ?
Fe2 O2M 2.124(6) . ?
Fe2 O3M 2.094(6) . ?
Fe2 N11 2.120(7) . ?
Fe2 N12 2.093(7) . ?
Fe2 N18 2.105(7) . ?
Fe3 O4M 2.137(6) . ?
Fe3 O5M 2.124(6) . ?
Fe3 O6M 2.102(6) . ?
Fe3 N5 2.136(7) . ?
Fe3 N13 2.112(7) . ?
Fe3 N21 2.110(7) . ?
Fe4 O7M 2.127(6) . ?
Fe4 O8M 2.110(5) . ?
Fe4 O9M 2.117(6) . ?
Fe4 N4 2.121(8) . ?
Fe4 N10 2.128(7) . ?
Fe4 N19 2.127(7) . ?
Fe5 O10M 2.110(5) . ?
Fe5 O11M 2.135(5) . ?
Fe5 O12M 2.100(6) . ?
Fe5 N2 2.132(6) . ?
Fe5 N3 2.128(6) 2_655 ?
Fe5 N20 2.135(7) . ?
O1M H1M 0.859(10) . ?
O1M C1M 1.433(12) . ?
O2M H2M 0.857(10) . ?
O2M C2M 1.429(14) . ?
O3M H3M 0.854(9) . ?
O3M C3M 1.439(11) . ?
O4M H4M 0.874(10) . ?
O4M H4MA 0.876(9) . ?
O4M C4M 1.409(9) . ?
O4M C4N 1.438(15) . ?
O5M H5MB 0.871(10) . ?
O5M C5M 1.401(18) . ?
O5M C5N 1.391(17) . ?
O5M C5O 1.436(18) . ?
O5M H5M 0.86(2) . ?
O5M H5MA 0.86(2) . ?
O6M H6M 0.852(9) . ?
O6M C6M 1.400(12) . ?
O7M H7M 0.853(10) . ?
O7M H7MA 0.851(10) . ?
O7M C7M 1.445(15) . ?
O7M C7N 1.463(15) . ?
O8M H8M 0.855(10) . ?
O8M C8M 1.414(11) . ?
O9M H9M 0.854(9) . ?
O9M C9M 1.463(15) . ?
O10M H10M 0.854(9) . ?
O10M C10M 1.420(9) . ?
O11M H11M 0.854(9) . ?
O11M C11M 1.404(10) . ?
O12M C12M 1.332(12) . ?
O12M H12M 0.873(18) . ?
N1 C1 1.122(8) . ?
N2 C2 1.143(9) . ?
N3 C3 1.136(9) . ?
N4 C4 1.138(10) . ?
N5 C5 1.139(9) . ?
N6 C6 1.141(10) . ?
N7 C7 1.153(13) . ?
N8 C8 1.138(15) . ?
N9 C9 1.134(8) . ?
N10 C10 1.149(10) . ?
N11 C11 1.146(10) . ?
N12 C12 1.146(10) . ?
N13 C13 1.146(9) . ?
N14 C14 1.145(10) . ?
N17 C17 1.133(8) . ?
N18 C18 1.144(10) . ?
N19 C19 1.147(9) . ?
N20 C20 1.147(9) . ?
N21 C21 1.132(9) . ?
N22 C22 1.135(11) . ?
N23 C23 1.139(10) . ?
N24 C24 1.144(10) . ?
N15A C15A 1.15(2) . ?
N16A C16A 1.132(19) . ?
N15B C15B 1.21(3) . ?
N16B C16B 1.16(3) . ?
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 H5MC 0.9800 . ?
C5M H5MD 0.9800 . ?
C5M H5ME 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 H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 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 . ?
C5O H5OA 0.9800 . ?
C5O H5OB 0.9800 . ?
C5O H5OC 0.9800 . ?
O2S C2S 1.46(6) . ?
O3S C3S 1.41(2) . ?
O4S C4S 1.433(18) . ?
C4S O16S 0.89(6) 7_666 ?
O5S C5S 1.40(2) . ?
O5S C8S 1.71(8) 2_655 ?
C5S C8S 1.78(7) 2_655 ?
O6S C6S 1.492(17) . ?
O7S C7S 1.429(16) . ?
O8S C8S 1.384(19) . ?
O9S C9S 1.392(18) . ?
O10S C10S 1.36(2) . ?
O11S C11S 1.411(15) . ?
O12S C12S 1.430(17) . ?
O13S C13S 1.382(19) . ?
O14S C14S 1.39(2) . ?
O15S C15S 1.41(2) . ?
O16S C16S 1.39(2) . ?
O1SA C1S 1.341(16) . ?
O1SA C1S 1.342(16) 2_655 ?
O1SB C1S 1.425(18) . ?
O1SB C1S 1.74(4) 2_655 ?

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 73.4(3) . . ?
C2 Re1 C3 88.8(3) . . ?
C2 Re1 C4 145.7(3) . . ?
C2 Re1 C5 95.8(3) . . ?
C2 Re1 C6 74.2(3) . . ?
C3 Re1 C1 74.8(2) . . ?
C3 Re1 C5 146.6(3) . . ?
C3 Re1 C6 140.4(3) . . ?
C4 Re1 C1 73.0(3) . . ?
C4 Re1 C3 76.1(3) . . ?
C4 Re1 C5 81.8(3) . . ?
C4 Re1 C6 135.2(3) . . ?
C5 Re1 C1 74.9(3) . . ?
C5 Re1 C6 71.9(3) . . ?
C6 Re1 C1 130.2(3) . . ?
C7 Re1 C1 135.6(4) . . ?
C7 Re1 C2 80.0(4) . . ?
C7 Re1 C3 69.6(3) . . ?
C7 Re1 C4 121.1(4) . . ?
C7 Re1 C5 143.8(3) . . ?
C7 Re1 C6 72.3(3) . . ?
C8 Re1 C1 140.8(4) . . ?
C8 Re1 C2 144.8(4) . . ?
C8 Re1 C3 106.0(5) . . ?
C8 Re1 C4 69.5(4) . . ?
C8 Re1 C5 88.9(5) . . ?
C8 Re1 C6 74.2(4) . . ?
C8 Re1 C7 75.9(5) . . ?
C9 Re2 C16B 132.8(7) . . ?
C10 Re2 C9 73.7(3) . . ?
C10 Re2 C11 91.5(3) . 2_655 ?
C10 Re2 C12 146.1(3) . . ?
C10 Re2 C13 94.4(3) . . ?
C10 Re2 C14 74.6(3) . . ?
C10 Re2 C16B 147.7(6) . . ?
C11 Re2 C9 74.6(3) 2_655 . ?
C11 Re2 C12 75.5(3) 2_655 . ?
C11 Re2 C13 145.8(3) 2_655 . ?
C11 Re2 C14 141.4(3) 2_655 . ?
C11 Re2 C16B 111.6(7) 2_655 . ?
C12 Re2 C9 72.6(3) . . ?
C12 Re2 C14 133.6(3) . . ?
C12 Re2 C16B 64.8(6) . . ?
C13 Re2 C9 74.8(3) . . ?
C13 Re2 C12 81.1(3) . . ?
C13 Re2 C14 72.2(3) . . ?
C13 Re2 C16B 79.3(8) . . ?
C14 Re2 C9 131.7(3) . . ?
C14 Re2 C16B 73.3(6) . . ?
C15B Re2 C9 141.9(8) . . ?
C15B Re2 C10 92.0(9) . . ?
C15B Re2 C12 112.0(8) . . ?
C15B Re2 C13 142.7(7) . . ?
C15B Re2 C14 74.1(7) . . ?
C15B Re2 C16B 75.9(11) . . ?
C18 Re3 C17 72.3(2) . 2_655 ?
C18 Re3 C20 144.2(2) . . ?
C18 Re3 C21 86.9(3) . . ?
C18 Re3 C22 78.6(3) . . ?
C18 Re3 C23 74.4(3) . . ?
C19 Re3 C17 75.6(2) 2_655 2_655 ?
C19 Re3 C18 99.7(3) 2_655 . ?
C19 Re3 C20 77.6(3) 2_655 . ?
C19 Re3 C21 147.1(3) 2_655 . ?
C19 Re3 C22 143.4(3) 2_655 . ?
C19 Re3 C23 71.4(3) 2_655 . ?
C19 Re3 C24 89.1(3) 2_655 . ?
C20 Re3 C17 72.4(2) . 2_655 ?
C20 Re3 C21 78.5(3) . . ?
C20 Re3 C22 124.5(3) . . ?
C20 Re3 C23 134.8(3) . . ?
C21 Re3 C17 75.9(3) . 2_655 ?
C21 Re3 C22 69.4(3) . . ?
C21 Re3 C23 140.6(3) . . ?
C22 Re3 C17 135.4(3) . 2_655 ?
C22 Re3 C23 73.0(3) . . ?
C23 Re3 C17 127.6(3) . 2_655 ?
C24 Re3 C17 142.1(3) . 2_655 ?
C24 Re3 C18 145.3(3) . . ?
C24 Re3 C20 70.4(3) . . ?
C24 Re3 C21 103.7(3) . . ?
C24 Re3 C22 74.7(3) . . ?
C24 Re3 C23 76.9(3) . . ?
C2 W1 C1 73.4(3) . . ?
C2 W1 C3 88.8(3) . . ?
C2 W1 C4 145.7(3) . . ?
C2 W1 C5 95.8(3) . . ?
C2 W1 C6 74.2(3) . . ?
C3 W1 C1 74.8(2) . . ?
C3 W1 C5 146.6(3) . . ?
C3 W1 C6 140.4(3) . . ?
C4 W1 C1 73.0(3) . . ?
C4 W1 C3 76.1(3) . . ?
C4 W1 C5 81.8(3) . . ?
C4 W1 C6 135.2(3) . . ?
C5 W1 C1 74.9(3) . . ?
C5 W1 C6 71.9(3) . . ?
C6 W1 C1 130.2(3) . . ?
C7 W1 C1 135.6(4) . . ?
C7 W1 C2 80.0(4) . . ?
C7 W1 C3 69.6(3) . . ?
C7 W1 C4 121.1(4) . . ?
C7 W1 C5 143.8(3) . . ?
C7 W1 C6 72.3(3) . . ?
C8 W1 C1 140.8(4) . . ?
C8 W1 C2 144.8(4) . . ?
C8 W1 C3 106.0(5) . . ?
C8 W1 C4 69.5(4) . . ?
C8 W1 C5 88.9(5) . . ?
C8 W1 C6 74.2(4) . . ?
C8 W1 C7 75.9(5) . . ?
C9 W2 C15A 128.7(6) . . ?
C10 W2 C9 73.7(3) . . ?
C10 W2 C11 91.5(3) . 2_655 ?
C10 W2 C12 146.1(3) . . ?
C10 W2 C13 94.4(3) . . ?
C10 W2 C14 74.6(3) . . ?
C10 W2 C15A 70.7(6) . . ?
C11 W2 C9 74.6(3) 2_655 . ?
C11 W2 C12 75.5(3) 2_655 . ?
C11 W2 C13 145.8(3) 2_655 . ?
C11 W2 C14 141.4(3) 2_655 . ?
C11 W2 C15A 70.6(6) 2_655 . ?
C12 W2 C9 72.6(3) . . ?
C12 W2 C14 133.6(3) . . ?
C12 W2 C15A 130.1(6) . . ?
C13 W2 C9 74.8(3) . . ?
C13 W2 C12 81.1(3) . . ?
C13 W2 C14 72.2(3) . . ?
C13 W2 C15A 142.6(6) . . ?
C14 W2 C9 131.7(3) . . ?
C14 W2 C15A 70.8(6) . . ?
C16A W2 C9 144.5(5) . . ?
C16A W2 C10 141.5(6) . . ?
C16A W2 C11 95.7(6) . 2_655 ?
C16A W2 C12 71.9(6) . . ?
C16A W2 C13 100.3(6) . . ?
C16A W2 C14 76.4(5) . . ?
C16A W2 C15A 76.2(8) . . ?
C18 W3 C17 72.3(2) . 2_655 ?
C18 W3 C20 144.2(2) . . ?
C18 W3 C21 86.9(3) . . ?
C18 W3 C22 78.6(3) . . ?
C18 W3 C23 74.4(3) . . ?
C19 W3 C17 75.6(2) 2_655 2_655 ?
C19 W3 C18 99.7(3) 2_655 . ?
C19 W3 C20 77.6(3) 2_655 . ?
C19 W3 C21 147.1(3) 2_655 . ?
C19 W3 C22 143.4(3) 2_655 . ?
C19 W3 C23 71.4(3) 2_655 . ?
C19 W3 C24 89.1(3) 2_655 . ?
C20 W3 C17 72.4(2) . 2_655 ?
C20 W3 C21 78.5(3) . . ?
C20 W3 C22 124.5(3) . . ?
C20 W3 C23 134.8(3) . . ?
C21 W3 C17 75.9(3) . 2_655 ?
C21 W3 C22 69.4(3) . . ?
C21 W3 C23 140.6(3) . . ?
C22 W3 C17 135.4(3) . 2_655 ?
C22 W3 C23 73.0(3) . . ?
C23 W3 C17 127.6(3) . 2_655 ?
C24 W3 C17 142.1(3) . 2_655 ?
C24 W3 C18 145.3(3) . . ?
C24 W3 C20 70.4(3) . . ?
C24 W3 C21 103.7(3) . . ?
C24 W3 C22 74.7(3) . . ?
C24 W3 C23 76.9(3) . . ?
N1 Fe1 N1 88.9(3) . 2_655 ?
N1 Fe1 N9 176.3(2) . 2_655 ?
N1 Fe1 N9 176.3(2) 2_655 . ?
N1 Fe1 N9 89.0(2) . . ?
N1 Fe1 N9 89.0(2) 2_655 2_655 ?
N9 Fe1 N9 93.3(3) 2_655 . ?
N17 Fe1 N1 89.7(2) . 2_655 ?
N17 Fe1 N1 92.3(2) . . ?
N17 Fe1 N1 89.7(2) 2_655 . ?
N17 Fe1 N1 92.3(2) 2_655 2_655 ?
N17 Fe1 N9 90.7(2) 2_655 . ?
N17 Fe1 N9 87.4(2) 2_655 2_655 ?
N17 Fe1 N9 90.7(2) . 2_655 ?
N17 Fe1 N9 87.4(2) . . ?
N17 Fe1 N17 177.3(3) 2_655 . ?
O1M Fe2 O2M 86.8(3) . . ?
O1M Fe2 N11 92.4(3) . . ?
O3M Fe2 O1M 85.7(2) . . ?
O3M Fe2 O2M 89.4(3) . . ?
O3M Fe2 N11 88.1(3) . . ?
O3M Fe2 N18 92.0(3) . . ?
N11 Fe2 O2M 177.4(3) . . ?
N12 Fe2 O1M 91.8(3) . . ?
N12 Fe2 O2M 89.4(3) . . ?
N12 Fe2 O3M 177.2(3) . . ?
N12 Fe2 N11 93.1(3) . . ?
N12 Fe2 N18 90.5(3) . . ?
N18 Fe2 O1M 176.1(3) . . ?
N18 Fe2 O2M 90.0(3) . . ?
N18 Fe2 N11 90.6(3) . . ?
O5M Fe3 O4M 85.3(3) . . ?
O5M Fe3 N5 177.8(3) . . ?
O6M Fe3 O4M 85.9(2) . . ?
O6M Fe3 O5M 87.1(3) . . ?
O6M Fe3 N5 91.1(2) . . ?
O6M Fe3 N13 90.7(2) . . ?
O6M Fe3 N21 175.6(2) . . ?
N5 Fe3 O4M 93.3(2) . . ?
N13 Fe3 O4M 174.7(2) . . ?
N13 Fe3 O5M 90.5(3) . . ?
N13 Fe3 N5 90.7(2) . . ?
N21 Fe3 O4M 89.8(2) . . ?
N21 Fe3 O5M 91.7(3) . . ?
N21 Fe3 N5 90.0(2) . . ?
N21 Fe3 N13 93.6(2) . . ?
O7M Fe4 N10 93.0(3) . . ?
O8M Fe4 O7M 87.8(3) . . ?
O8M Fe4 O9M 88.5(3) . . ?
O8M Fe4 N4 176.4(3) . . ?
O8M Fe4 N10 92.5(3) . . ?
O8M Fe4 N19 89.5(2) . . ?
O9M Fe4 O7M 86.1(3) . . ?
O9M Fe4 N4 89.2(3) . . ?
O9M Fe4 N10 178.6(3) . . ?
O9M Fe4 N19 91.1(3) . . ?
N4 Fe4 O7M 89.3(3) . . ?
N4 Fe4 N10 89.7(3) . . ?
N4 Fe4 N19 93.4(3) . . ?
N19 Fe4 O7M 176.1(2) . . ?
N19 Fe4 N10 89.8(3) . . ?
O10M Fe5 O11M 88.0(2) . . ?
O10M Fe5 N2 179.4(2) . . ?
O10M Fe5 N3 90.7(2) . 2_655 ?
O10M Fe5 N20 89.1(2) . . ?
O11M Fe5 N20 88.2(2) . . ?
O12M Fe5 O10M 89.4(2) . . ?
O12M Fe5 O11M 85.0(3) . . ?
O12M Fe5 N2 91.2(3) . . ?
O12M Fe5 N3 92.0(3) . 2_655 ?
O12M Fe5 N20 173.1(3) . . ?
N2 Fe5 O11M 92.3(2) . . ?
N2 Fe5 N20 90.4(2) . . ?
N3 Fe5 O11M 176.7(2) 2_655 . ?
N3 Fe5 N2 89.1(2) 2_655 . ?
N3 Fe5 N20 94.7(2) 2_655 . ?
Fe2 O1M H1M 123(2) . . ?
C1M O1M Fe2 124.7(6) . . ?
C1M O1M H1M 107.9(19) . . ?
Fe2 O2M H2M 126(2) . . ?
C2M O2M Fe2 122.7(6) . . ?
C2M O2M H2M 107(2) . . ?
Fe2 O3M H3M 124.6(17) . . ?
C3M O3M Fe2 125.6(5) . . ?
C3M O3M H3M 109.3(16) . . ?
Fe3 O4M H4M 123(2) . . ?
Fe3 O4M H4MA 125.5(18) . . ?
C4M O4M Fe3 127.1(10) . . ?
C4M O4M H4M 108.0(19) . . ?
C4N O4M Fe3 122.9(11) . . ?
C4N O4M H4MA 106.5(17) . . ?
Fe3 O5M H5MB 129(2) . . ?
Fe3 O5M H5M 117(4) . . ?
Fe3 O5M H5MA 118(4) . . ?
C5M O5M Fe3 131(2) . . ?
C5M O5M H5M 106(4) . . ?
C5N O5M Fe3 125.3(14) . . ?
C5N O5M H5MA 107(4) . . ?
C5O O5M Fe3 121.4(16) . . ?
C5O O5M H5MB 109(2) . . ?
Fe3 O6M H6M 121.5(16) . . ?
C6M O6M Fe3 128.8(6) . . ?
C6M O6M H6M 109.5(16) . . ?
Fe4 O7M H7M 133(2) . . ?
Fe4 O7M H7MA 129(2) . . ?
C7M O7M Fe4 118.7(11) . . ?
C7M O7M H7M 108(2) . . ?
C7N O7M Fe4 121.9(9) . . ?
C7N O7M H7MA 107(2) . . ?
Fe4 O8M H8M 123.4(17) . . ?
C8M O8M Fe4 126.2(5) . . ?
C8M O8M H8M 108.5(18) . . ?
Fe4 O9M H9M 131.4(18) . . ?
C9M O9M Fe4 119.2(7) . . ?
C9M O9M H9M 109.3(18) . . ?
Fe5 O10M H10M 122.1(17) . . ?
C10M O10M Fe5 127.6(5) . . ?
C10M O10M H10M 109.1(17) . . ?
Fe5 O11M H11M 123.1(16) . . ?
C11M O11M Fe5 127.2(5) . . ?
C11M O11M H11M 109.6(16) . . ?
Fe5 O12M H12M 116(2) . . ?
C12M O12M Fe5 132.6(8) . . ?
C12M O12M H12M 109(2) . . ?
C1 N1 Fe1 177.2(6) . . ?
C2 N2 Fe5 170.1(6) . . ?
C3 N3 Fe5 171.9(6) . 2_655 ?
C4 N4 Fe4 178.7(7) . . ?
C5 N5 Fe3 169.9(6) . . ?
C9 N9 Fe1 174.7(5) . . ?
C10 N10 Fe4 171.7(7) . . ?
C11 N11 Fe2 172.6(7) . . ?
C12 N12 Fe2 175.2(6) . . ?
C13 N13 Fe3 172.1(6) . . ?
C17 N17 Fe1 176.9(5) . . ?
C18 N18 Fe2 173.2(6) . . ?
C19 N19 Fe4 167.0(6) . . ?
C20 N20 Fe5 175.8(6) . . ?
C21 N21 Fe3 171.7(7) . . ?
N1 C1 Re1 177.3(6) . . ?
N1 C1 W1 177.3(6) . . ?
N2 C2 Re1 175.8(6) . . ?
N2 C2 W1 175.8(6) . . ?
N3 C3 Re1 179.5(7) . . ?
N3 C3 W1 179.5(7) . . ?
N4 C4 Re1 178.6(8) . . ?
N4 C4 W1 178.6(8) . . ?
N5 C5 Re1 177.2(6) . . ?
N5 C5 W1 177.2(6) . . ?
N6 C6 Re1 179.4(8) . . ?
N6 C6 W1 179.4(8) . . ?
N7 C7 Re1 178.8(11) . . ?
N7 C7 W1 178.8(11) . . ?
N8 C8 Re1 179.0(13) . . ?
N8 C8 W1 179.0(13) . . ?
N9 C9 Re2 176.6(6) . . ?
N9 C9 W2 176.6(6) . . ?
N10 C10 Re2 177.3(7) . . ?
N10 C10 W2 177.3(7) . . ?
N11 C11 Re2 177.8(7) . 2_655 ?
N12 C12 Re2 178.3(7) . . ?
N12 C12 W2 178.3(7) . . ?
N13 C13 Re2 177.9(6) . . ?
N13 C13 W2 177.9(6) . . ?
N14 C14 Re2 178.4(7) . . ?
N14 C14 W2 178.4(7) . . ?
N17 C17 Re3 177.6(6) . 2_655 ?
N18 C18 Re3 176.6(6) . . ?
N18 C18 W3 176.6(6) . . ?
N19 C19 Re3 179.2(7) . 2_655 ?
N20 C20 Re3 176.4(7) . . ?
N20 C20 W3 176.4(7) . . ?
N21 C21 Re3 176.5(7) . . ?
N21 C21 W3 176.5(7) . . ?
N22 C22 Re3 179.4(11) . . ?
N22 C22 W3 179.4(11) . . ?
N23 C23 Re3 178.4(7) . . ?
N23 C23 W3 178.4(7) . . ?
N24 C24 Re3 178.5(7) . . ?
N24 C24 W3 178.5(7) . . ?
N15A C15A W2 177(2) . . ?
N16A C16A W2 179(2) . . ?
N15B C15B Re2 174(3) . . ?
N16B C16B Re2 179(2) . . ?
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 H5MC 109.5 . . ?
O5M C5M H5MD 109.5 . . ?
O5M C5M H5ME 109.5 . . ?
H5MC C5M H5MD 109.5 . . ?
H5MC C5M H5ME 109.5 . . ?
H5MD C5M H5ME 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 . . ?
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 . . ?
O5M C5O H5OA 109.5 . . ?
O5M C5O H5OB 109.5 . . ?
O5M C5O H5OC 109.5 . . ?
H5OA C5O H5OB 109.5 . . ?
H5OA C5O H5OC 109.5 . . ?
H5OB C5O H5OC 109.5 . . ?
O16S C4S O4S 105(5) 7_666 . ?
C4S O16S C16S 140(8) 7_666 . ?
C1S O1SA C1S 135(3) . 2_655 ?
C1S O1SB C1S 103(2) . 2_655 ?
O1SA C1S O1SB 42.6(13) . 2_655 ?

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
O4M H4M O2S 0.874(10) 1.89(5) 2.71(3) 155(9) 3_445 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
C1S O1SB C1S O1SB -8(3) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
