# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1_P3121
_database_code_depnum_ccdc_archive 'CCDC 2094734'
loop_
_audit_author_name
_audit_author_address
'Michal Magott'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_1_P3121             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio
RESPONSE: All atoms can be clearly assigned by their chemical properties and therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT306_1_P3121             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3121_2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3121_3           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3121_4           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O4 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3121_5           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT342_1_P3121             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.
RESPONSE: This alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT430_1_P3121             
;
PROBLEM: Short Inter D...A Contact  O1       ..O3       .       2.70 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3121_2           
;
PROBLEM: Short Inter D...A Contact  O1       ..N3       .       2.79 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3121_3           
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.69 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3121_4           
;
PROBLEM: Short Inter D...A Contact  O5       ..O5       .       2.73 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
# Added during the CSD deposition process: Tuesday 06 July 2021 02:48 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H150 Mn6 N54 O30 W3'
_chemical_formula_weight         3638.06

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'
Mn Mn 0.3368 0.7283 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   19.0123(5)
_cell_length_b                   19.0123(5)
_cell_length_c                   12.4699(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3903.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3354
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      26.72

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.5898
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.750
_shelx_estimated_absorpt_T_min   0.371
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16182
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         26.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5530
_reflns_number_gt                4664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.996

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+17.8958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1750 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5530
_refine_ls_number_parameters     316
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.49614(3) 0.49614(3) 1.000000 0.01802(15) Uani 1 2 d S T P . .
Mn1 Mn 0.19886(11) 0.46411(11) 0.94867(15) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.1541(8) 0.3359(7) 0.5035(8) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.3830(7) 0.4037(7) 0.7853(9) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.4230(6) 0.4369(6) 0.8569(9) 0.016(2) Uani 1 1 d . . . . .
O2 O 0.2828(6) 0.3225(6) 0.6024(8) 0.041(2) Uani 1 1 d . . . . .
N2 N 0.6394(7) 0.5422(6) 0.8176(10) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.5896(7) 0.5256(6) 0.8779(12) 0.029(3) Uani 1 1 d . . . . .
N3 N 0.5330(9) 0.6622(8) 0.8665(13) 0.063(4) Uani 1 1 d . . . . .
C3 C 0.5181(9) 0.6033(8) 0.9117(13) 0.040(4) Uani 1 1 d . . . . .
O3 O 0.0554(9) 0.1740(8) 0.4844(14) 0.097(5) Uani 1 1 d . . . . .
N4 N 0.3186(6) 0.4894(6) 1.0186(8) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.3814(7) 0.4929(7) 1.0161(9) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.1586(9) 0.1626(11) 0.3472(17) 0.122(7) Uani 1 1 d . . . . .
C6 C 0.3365(11) 0.6240(9) 0.8377(14) 0.063(5) Uani 1 1 d . U . . .
H00A H 0.368350 0.657210 0.775721 0.076 Uiso 1 1 calc R U . . .
H00B H 0.374999 0.631875 0.896072 0.076 Uiso 1 1 calc R U . . .
N6 N 0.2286(8) 0.5984(7) 0.9620(13) 0.054(4) Uani 1 1 d . . . . .
C5 C 0.2806(15) 0.5199(11) 0.7003(13) 0.083(7) Uani 1 1 d D U . . .
H5A H 0.329821 0.556720 0.660164 0.125 Uiso 1 1 calc R U . . .
H5B H 0.235168 0.525931 0.674804 0.125 Uiso 1 1 calc R U . . .
H5C H 0.268054 0.463751 0.689462 0.125 Uiso 1 1 calc R U . . .
O5 O 0.0820(12) 0.0729(12) 0.152(4) 0.26(2) Uani 1 1 d . . . . .
N5 N 0.2929(11) 0.5385(9) 0.8065(12) 0.085(5) Uani 1 1 d D U . . .
H5 H 0.335885 0.524055 0.821569 0.102 Uiso 1 1 calc R U . . .
C7 C 0.2798(12) 0.6534(10) 0.8751(17) 0.075(6) Uani 1 1 d . U . . .
H7A H 0.311425 0.709797 0.902007 0.090 Uiso 1 1 calc R U . . .
H7B H 0.245295 0.652298 0.814889 0.090 Uiso 1 1 calc R U . . .
N7 N 0.1437(7) 0.4864(9) 1.1002(11) 0.051(3) Uani 1 1 d . U . . .
C9 C 0.1788(14) 0.6911(14) 1.009(2) 0.102(8) Uani 1 1 d . U . . .
H9A H 0.218191 0.733843 1.056038 0.153 Uiso 1 1 calc R U . . .
H9B H 0.123893 0.679326 1.027036 0.153 Uiso 1 1 calc R U . . .
H9C H 0.190754 0.709242 0.934045 0.153 Uiso 1 1 calc R U . . .
N9 N 0.1930(6) 0.3539(6) 0.8554(9) 0.034(3) Uani 1 1 d . . . . .
H9 H 0.241177 0.375906 0.806731 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1847(11) 0.6136(12) 1.0231(19) 0.070(5) Uani 1 1 d . U . . .
N8 N 0.1386(8) 0.3491(8) 1.0621(9) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.0899(13) 0.2910(18) 1.2435(16) 0.100(7) Uani 1 1 d . U . . .
H00C H 0.033979 0.273511 1.265210 0.150 Uiso 1 1 calc R U . . .
H00D H 0.125960 0.313609 1.305698 0.150 Uiso 1 1 calc R U . . .
H00E H 0.092857 0.244412 1.215604 0.150 Uiso 1 1 calc R U . . .
C12 C 0.0803(11) 0.5290(13) 1.2554(17) 0.068(4) Uani 1 1 d . U . . .
H12 H 0.059102 0.544993 1.313470 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1070(13) 0.5787(16) 1.1801(19) 0.082(5) Uani 1 1 d . U . . .
H11 H 0.102334 0.626163 1.177443 0.099 Uiso 1 1 calc R U . . .
C10 C 0.1430(11) 0.5585(12) 1.1030(16) 0.061(4) Uani 1 1 d . U . . .
C13 C 0.0757(12) 0.4519(15) 1.2704(17) 0.088(5) Uani 1 1 d . U . . .
H13 H 0.052789 0.418588 1.331872 0.105 Uiso 1 1 calc R U . . .
C14 C 0.1116(9) 0.4299(12) 1.1764(14) 0.060(4) Uani 1 1 d . U . . .
C15 C 0.1162(9) 0.3555(12) 1.1570(13) 0.063(5) Uani 1 1 d . U . . .
C19 C 0.1196(9) 0.3088(11) 0.7885(14) 0.058(4) Uani 1 1 d . . . . .
H19A H 0.071753 0.280692 0.834758 0.087 Uiso 1 1 calc R U . . .
H19B H 0.124847 0.268874 0.744569 0.087 Uiso 1 1 calc R U . . .
H19C H 0.113542 0.346801 0.741628 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2017(11) 0.3009(10) 0.9356(13) 0.052(4) Uani 1 1 d . . . . .
H18A H 0.257125 0.330077 0.966334 0.062 Uiso 1 1 calc R U . . .
H18B H 0.194664 0.251460 0.899527 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1406(12) 0.2768(10) 1.0246(15) 0.062(5) Uani 1 1 d . . . . .
H17A H 0.086245 0.235603 0.998363 0.075 Uiso 1 1 calc R U . . .
H17B H 0.155767 0.252882 1.084523 0.075 Uiso 1 1 calc R U . . .


_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 C4 2.160(11) 4_557 ?
W1 C4 2.160(11) . ?
W1 C3 2.165(13) . ?
W1 C3 2.165(13) 4_557 ?
W1 C2 2.190(12) 4_557 ?
W1 C2 2.190(12) . ?
W1 C1 2.195(11) . ?
W1 C1 2.195(11) 4_557 ?
Mn1 N2 2.249(10) 5_566 ?
Mn1 N4 2.254(10) . ?
Mn1 N7 2.300(12) . ?
Mn1 N6 2.328(11) . ?
Mn1 N9 2.350(10) . ?
Mn1 N8 2.364(12) . ?
Mn1 N5 2.410(16) . ?
N1 C1 1.137(15) . ?
N2 C2 1.123(15) . ?
N3 C3 1.156(17) . ?
N4 C4 1.163(14) . ?
C6 N5 1.46(2) . ?
C6 C7 1.51(3) . ?
C6 H00A 0.9900 . ?
C6 H00B 0.9900 . ?
N6 C8 1.27(2) . ?
N6 C7 1.48(2) . ?
C5 N5 1.361(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 H5 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N7 C14 1.33(2) . ?
N7 C10 1.38(2) . ?
C9 C8 1.54(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C19 1.477(17) . ?
N9 C18 1.487(17) . ?
N9 H9 1.0000 . ?
C8 C10 1.37(3) . ?
N8 C15 1.28(2) . ?
N8 C17 1.471(19) . ?
C16 C15 1.52(3) . ?
C16 H00C 0.9800 . ?
C16 H00D 0.9800 . ?
C16 H00E 0.9800 . ?
C12 C11 1.25(3) . ?
C12 C13 1.44(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.34(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.52(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.48(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C17 1.50(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
C4 W1 C4 117.5(6) 4_557 . ?
C4 W1 C3 142.9(5) 4_557 . ?
C4 W1 C3 77.9(5) . . ?
C4 W1 C3 77.9(5) 4_557 4_557 ?
C4 W1 C3 142.9(5) . 4_557 ?
C3 W1 C3 110.9(8) . 4_557 ?
C4 W1 C2 138.6(5) 4_557 4_557 ?
C4 W1 C2 78.7(4) . 4_557 ?
C3 W1 C2 74.9(6) . 4_557 ?
C3 W1 C2 69.8(5) 4_557 4_557 ?
C4 W1 C2 78.7(4) 4_557 . ?
C4 W1 C2 138.6(5) . . ?
C3 W1 C2 69.8(5) . . ?
C3 W1 C2 74.9(6) 4_557 . ?
C2 W1 C2 115.4(6) 4_557 . ?
C4 W1 C1 73.5(4) 4_557 . ?
C4 W1 C1 71.9(4) . . ?
C3 W1 C1 81.0(5) . . ?
C3 W1 C1 143.7(4) 4_557 . ?
C2 W1 C1 145.2(4) 4_557 . ?
C2 W1 C1 77.9(5) . . ?
C4 W1 C1 71.9(4) 4_557 4_557 ?
C4 W1 C1 73.5(4) . 4_557 ?
C3 W1 C1 143.7(4) . 4_557 ?
C3 W1 C1 81.0(5) 4_557 4_557 ?
C2 W1 C1 77.9(5) 4_557 4_557 ?
C2 W1 C1 145.2(4) . 4_557 ?
C1 W1 C1 110.1(6) . 4_557 ?
N2 Mn1 N4 167.0(4) 5_566 . ?
N2 Mn1 N7 90.3(5) 5_566 . ?
N4 Mn1 N7 98.5(4) . . ?
N2 Mn1 N6 80.1(4) 5_566 . ?
N4 Mn1 N6 94.2(4) . . ?
N7 Mn1 N6 67.8(6) . . ?
N2 Mn1 N9 91.3(4) 5_566 . ?
N4 Mn1 N9 88.5(4) . . ?
N7 Mn1 N9 138.4(5) . . ?
N6 Mn1 N9 152.9(5) . . ?
N2 Mn1 N8 105.9(4) 5_566 . ?
N4 Mn1 N8 86.4(4) . . ?
N7 Mn1 N8 67.9(5) . . ?
N6 Mn1 N8 135.3(5) . . ?
N9 Mn1 N8 71.7(4) . . ?
N2 Mn1 N5 89.5(6) 5_566 . ?
N4 Mn1 N5 77.6(5) . . ?
N7 Mn1 N5 140.2(5) . . ?
N6 Mn1 N5 73.0(6) . . ?
N9 Mn1 N5 81.3(5) . . ?
N8 Mn1 N5 149.0(6) . . ?
N1 C1 W1 177.2(11) . . ?
C2 N2 Mn1 160.6(10) . 5_666 ?
N2 C2 W1 177.8(13) . . ?
N3 C3 W1 177.2(15) . . ?
C4 N4 Mn1 154.3(9) . . ?
N4 C4 W1 175.9(10) . . ?
N5 C6 C7 112.4(15) . . ?
N5 C6 H00A 109.1 . . ?
C7 C6 H00A 109.1 . . ?
N5 C6 H00B 109.1 . . ?
C7 C6 H00B 109.1 . . ?
H00A C6 H00B 107.9 . . ?
C8 N6 C7 123.7(16) . . ?
C8 N6 Mn1 117.9(13) . . ?
C7 N6 Mn1 115.8(12) . . ?
N5 C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 N5 C6 118.4(15) . . ?
C5 N5 Mn1 125.7(13) . . ?
C6 N5 Mn1 107.4(11) . . ?
C5 N5 H5 99.8 . . ?
C6 N5 H5 99.8 . . ?
Mn1 N5 H5 99.8 . . ?
N6 C7 C6 107.6(13) . . ?
N6 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
N6 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C14 N7 C10 123.7(15) . . ?
C14 N7 Mn1 120.3(11) . . ?
C10 N7 Mn1 115.8(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 N9 C18 112.3(13) . . ?
C19 N9 Mn1 114.1(9) . . ?
C18 N9 Mn1 107.4(8) . . ?
C19 N9 H9 107.6 . . ?
C18 N9 H9 107.6 . . ?
Mn1 N9 H9 107.6 . . ?
N6 C8 C10 117.2(17) . . ?
N6 C8 C9 121(2) . . ?
C10 C8 C9 122(2) . . ?
C15 N8 C17 123.1(14) . . ?
C15 N8 Mn1 119.6(12) . . ?
C17 N8 Mn1 116.5(9) . . ?
C15 C16 H00C 109.5 . . ?
C15 C16 H00D 109.5 . . ?
H00C C16 H00D 109.5 . . ?
C15 C16 H00E 109.5 . . ?
H00C C16 H00E 109.5 . . ?
H00D C16 H00E 109.5 . . ?
C11 C12 C13 132(2) . . ?
C11 C12 H12 114.1 . . ?
C13 C12 H12 114.1 . . ?
C12 C11 C10 113(2) . . ?
C12 C11 H11 123.4 . . ?
C10 C11 H11 123.4 . . ?
C11 C10 C8 119(2) . . ?
C11 C10 N7 124(2) . . ?
C8 C10 N7 116.9(16) . . ?
C12 C13 C14 112.0(19) . . ?
C12 C13 H13 124.0 . . ?
C14 C13 H13 124.0 . . ?
N7 C14 C15 115.6(14) . . ?
N7 C14 C13 114.7(18) . . ?
C15 C14 C13 129.7(19) . . ?
N8 C15 C14 115.0(15) . . ?
N8 C15 C16 125(2) . . ?
C14 C15 C16 120.2(19) . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C18 C17 111.9(11) . . ?
N9 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N9 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N8 C17 C18 109.1(12) . . ?
N8 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N8 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?

_refine_diff_density_max         1.417
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.153


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_P3121_anh
_database_code_depnum_ccdc_archive 'CCDC 2094736'
loop_
_audit_author_name
_audit_author_address
'Michal Magott'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_P3121_anh           
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: The presence of solvent accesible voids is natural for this structure, as solvent molecules were intentionally removed from micropores.
;
_vrf_PLAT973_P3121_anh           
;
PROBLEM: Check Calcd Positive Resid. Density on        W1       2.11 eA-3
RESPONSE: This value is within the acceptable range for heavy tungsten ion and may result from increased mosaicity of the crystal after solvent removal.
;
_vrf_PLAT213_P3121_anh           
;
PROBLEM: Atom C9              has ADP max/min Ratio .....        4.3 prolat
RESPONSE: This alert results from slight disorder of ligand molecules and/or increased mosaicity of a crystal after solvent removal.
;
_vrf_PLAT220_P3121_anh           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio
RESPONSE: This alert results from slight disorder of ligand molecules and/or increased mosaicity of a crystal after solvent removal.
;
_vrf_PLAT230_P3121_anh           
;
PROBLEM: Hirshfeld Test Diff for    N5       --C9       .        9.5 s.u.
RESPONSE: This alert results from slight disorder of ligand molecules and/or increased mosaicity of a crystal after solvent removal.
;
_vrf_PLAT230_P3121_anh_2         
;
PROBLEM: Hirshfeld Test Diff for    N7       --C12      .        8.0 s.u.
RESPONSE: This alert results from slight disorder of ligand molecules and/or increased mosaicity of a crystal after solvent removal.
;
_vrf_PLAT234_P3121_anh           
;
PROBLEM: Large Hirshfeld Difference N1P      --C1P      .       0.28 Ang.
RESPONSE: This alert results from slight disorder of ligand molecules.
;
_vrf_PLAT234_P3121_anh_2         
;
PROBLEM: Large Hirshfeld Difference N8       --C13      .       0.30 Ang.
RESPONSE: This alert results from slight disorder of ligand molecules.
;
_vrf_PLAT234_P3121_anh_3         
;
PROBLEM: Large Hirshfeld Difference C1P      --C5P      .       0.28 Ang.
RESPONSE: This alert results from slight disorder of ligand molecules.
;
_vrf_PLAT234_P3121_anh_4         
;
PROBLEM: Large Hirshfeld Difference C3P      --C4P      .       0.26 Ang.
RESPONSE: This alert results from slight disorder of ligand molecules.
;
_vrf_PLAT241_P3121_anh           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C9 Check
RESPONSE: All atoms can be clearly assigned by their chemical properties and therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT242_P3121_anh           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Mn1 Check
RESPONSE: All atoms can be clearly assigned by their chemical properties and therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT242_P3121_anh_2         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C6 Check
RESPONSE: All atoms can be clearly assigned by their chemical properties and therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT242_P3121_anh_3         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check
RESPONSE: All atoms can be clearly assigned by their chemical properties and therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT342_P3121_anh           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0297 Ang.
RESPONSE: This alert results from slight disorder of ligand molecules.
;
_vrf_PLAT412_P3121_anh           
;
PROBLEM: Short Intra XH3 .. XHn     H5A      ..H5P      .       1.71 Ang.
RESPONSE: This alert results from slight disorder of ligand molecules.
;
# Added during the CSD deposition process: Tuesday 06 July 2021 02:48 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.80 H30 Mn1.20 N10.80 W0.60'
_chemical_formula_weight         631.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3400 0.6912 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.5651 6.4269 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   18.6385(4)
_cell_length_b                   18.6385(4)
_cell_length_c                   12.3021(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3701.11(18)
_cell_formula_units_Z            5
_cell_measurement_temperature    30(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.0060
_cell_measurement_theta_max      29.8590

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.632
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  2.893
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      30(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29185
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7526
_reflns_number_gt                6124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7526
_refine_ls_number_parameters     255
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C5 C 0.5203(11) 0.8644(18) 0.767(3) 0.25(3) Uani 1 1 d D U . A 1
H5A H 0.538324 0.898818 0.830952 0.369 Uiso 1 1 calc R U . A 1
H5B H 0.520858 0.814018 0.781639 0.369 Uiso 1 1 calc R U . A 1
H5C H 0.556912 0.893150 0.707948 0.369 Uiso 1 1 calc R U . A 1
N5 N 0.3944(13) 0.8003(9) 0.6592(11) 0.102(5) Uani 1 1 d D . . A 1
C4 C 0.4039(8) 0.9411(9) 0.4516(11) 0.058(3) Uani 1 1 d . . . A 1
N4 N 0.3547(8) 0.9117(7) 0.5154(11) 0.074(4) Uani 1 1 d . . . A 1
C3 C 0.4894(10) 1.0949(8) 0.4216(13) 0.069(4) Uani 1 1 d . . . A 1
N3 N 0.4837(13) 1.1448(10) 0.4603(18) 0.123(8) Uani 1 1 d . . . A 1
C2 C 0.5767(10) 1.0110(7) 0.4746(10) 0.065(4) Uani 1 1 d . . . A 1
N2 N 0.6192(11) 1.0167(8) 0.5502(12) 0.102(6) Uani 1 1 d . . . A 1
N1 N 0.5070(8) 0.8250(7) 0.3479(9) 0.068(3) Uani 1 1 d . . . A 1
Mn1 Mn 0.26884(12) 0.80556(12) 0.61750(14) 0.0518(5) Uani 1 1 d . . . A 1
W1 W 0.50380(3) 1.000000 0.333333 0.03766(16) Uani 1 2 d S T P A 1
C1 C 0.5062(8) 0.8847(7) 0.3498(8) 0.049(3) Uani 1 1 d . . . A 1
C6 C 0.4357(8) 0.8446(8) 0.7390(8) 0.070(4) Uani 1 1 d D U . A 1
N6 N 0.2991(12) 0.7368(11) 0.4678(16) 0.127(7) Uani 1 1 d D . . A 1
H6 H 0.334500 0.778856 0.414609 0.152 Uiso 1 1 calc R U . A 1
C1P C 0.4135(9) 0.8804(9) 0.8176(9) 0.148(9) Uani 1 1 d DG U . A 1
N1P N 0.3346(9) 0.8638(8) 0.7882(8) 0.114(6) Uani 1 1 d G U . A 1
C2P C 0.2898(8) 0.8858(10) 0.8572(11) 0.120(7) Uani 1 1 d DG U . A 1
C3P C 0.3238(11) 0.9245(12) 0.9557(11) 0.163(10) Uani 1 1 d G U . A 1
H3P H 0.293777 0.939268 1.001826 0.196 Uiso 1 1 calc R U . A 1
C4P C 0.4026(11) 0.9411(9) 0.9851(8) 0.147(9) Uani 1 1 d G U . A 1
H4P H 0.425381 0.966993 1.051016 0.176 Uiso 1 1 calc R U . A 1
C5P C 0.4475(8) 0.9191(9) 0.9161(10) 0.118(7) Uani 1 1 d G U . A 1
H5P H 0.500234 0.930178 0.935836 0.142 Uiso 1 1 calc R U . A 1
C7 C 0.2088(13) 0.8608(17) 0.8290(18) 0.149(12) Uani 1 1 d D U . A 1
N7 N 0.2025(13) 0.8539(15) 0.7306(15) 0.143(10) Uani 1 1 d D . . A 1
C8 C 0.152(4) 0.857(4) 0.918(4) 0.31(3) Uani 1 1 d D U . A 1
H8A H 0.178715 0.865537 0.986925 0.460 Uiso 1 1 calc R U . A 1
H8B H 0.137802 0.899767 0.906351 0.460 Uiso 1 1 calc R U . A 1
H8C H 0.102036 0.804006 0.917055 0.460 Uiso 1 1 calc R U . A 1
N8 N 0.1628(10) 0.7988(12) 0.5041(15) 0.118(7) Uani 1 1 d D . . A 1
H8 H 0.122860 0.739923 0.492840 0.141 Uiso 1 1 calc R U . A 1
C12 C 0.1129(10) 0.8185(14) 0.6869(19) 0.110(8) Uani 1 1 d D . . A 1
H12A H 0.079334 0.760089 0.703917 0.132 Uiso 1 1 calc R U . A 1
H12B H 0.087053 0.847789 0.718313 0.132 Uiso 1 1 calc R U . A 1
C11 C 0.2253(13) 0.679(2) 0.416(2) 0.21(2) Uani 1 1 d D . . A 1
H11A H 0.198005 0.706921 0.386988 0.310 Uiso 1 1 calc R U . A 1
H11B H 0.237821 0.652539 0.357989 0.310 Uiso 1 1 calc R U . A 1
H11C H 0.189561 0.637980 0.467619 0.310 Uiso 1 1 calc R U . A 1
C10 C 0.3450(12) 0.7006(10) 0.5144(11) 0.078(5) Uani 1 1 d D . . A 1
H10A H 0.365224 0.680620 0.455749 0.094 Uiso 1 1 calc R U . A 1
H10B H 0.307318 0.652997 0.557724 0.094 Uiso 1 1 calc R U . A 1
C9 C 0.4165(16) 0.7573(12) 0.5837(13) 0.210(19) Uani 1 1 d D U . A 1
H9A H 0.436553 0.725570 0.622637 0.253 Uiso 1 1 calc R U . A 1
H9B H 0.461090 0.797018 0.537829 0.253 Uiso 1 1 calc R U . A 1
C13 C 0.122(2) 0.8314(18) 0.568(2) 0.145(11) Uani 1 1 d D U . A 1
H13A H 0.066817 0.809486 0.538701 0.174 Uiso 1 1 calc R U . A 1
H13B H 0.150912 0.890741 0.556208 0.174 Uiso 1 1 calc R U . A 1
C14 C 0.188(2) 0.8366(19) 0.395(2) 0.20(2) Uani 1 1 d D . . A 1
H14A H 0.215082 0.811560 0.357097 0.296 Uiso 1 1 calc R U . A 1
H14B H 0.140318 0.827851 0.355280 0.296 Uiso 1 1 calc R U . A 1
H14C H 0.225991 0.894988 0.402686 0.296 Uiso 1 1 calc R U . 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
C5 C6 1.470(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N5 C6 1.266(16) . ?
N5 C9 1.416(13) . ?
N5 Mn1 2.45(2) . ?
C4 N4 1.120(15) . ?
C4 W1 2.178(12) . ?
N4 Mn1 2.211(11) . ?
C3 N3 1.097(19) . ?
C3 W1 2.203(13) . ?
C2 N2 1.192(18) . ?
C2 W1 2.151(13) . ?
N1 C1 1.122(16) . ?
N1 Mn1 2.224(11) 3_564 ?
Mn1 N7 2.322(16) . ?
Mn1 N8 2.371(16) . ?
Mn1 N1P 2.400(9) . ?
Mn1 N6 2.47(2) . ?
W1 C1 2.180(11) . ?
W1 C1 2.180(11) 5_675 ?
C6 C1P 1.352(11) . ?
N6 C11 1.407(13) . ?
N6 C10 1.447(12) . ?
N6 H6 0.9800 . ?
C1P N1P 1.3900 . ?
C1P C5P 1.3900 . ?
N1P C2P 1.3900 . ?
C2P C7 1.382(13) . ?
C2P C3P 1.3900 . ?
C3P C4P 1.3900 . ?
C3P H3P 0.9300 . ?
C4P C5P 1.3900 . ?
C4P H4P 0.9300 . ?
C5P H5P 0.9300 . ?
C7 N7 1.22(2) . ?
C7 C8 1.505(13) . ?
N7 C12 1.55(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N8 C13 1.424(13) . ?
N8 C14 1.48(2) . ?
N8 H8 0.9800 . ?
C12 C13 1.47(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 C9 1.49(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 N5 C9 128.7(19) . . ?
C6 N5 Mn1 114.7(14) . . ?
C9 N5 Mn1 116.1(13) . . ?
N4 C4 W1 177.4(14) . . ?
C4 N4 Mn1 152.2(12) . . ?
N3 C3 W1 175.9(16) . . ?
N2 C2 W1 177.3(17) . . ?
C1 N1 Mn1 157.0(10) . 3_564 ?
N4 Mn1 N1 165.8(5) . 2_665 ?
N4 Mn1 N7 106.3(6) . . ?
N1 Mn1 N7 83.9(7) 2_665 . ?
N4 Mn1 N8 85.7(6) . . ?
N1 Mn1 N8 87.1(5) 2_665 . ?
N7 Mn1 N8 77.4(7) . . ?
N4 Mn1 N1P 96.6(6) . . ?
N1 Mn1 N1P 96.8(4) 2_665 . ?
N7 Mn1 N1P 63.3(6) . . ?
N8 Mn1 N1P 139.7(7) . . ?
N4 Mn1 N5 82.9(5) . . ?
N1 Mn1 N5 99.1(5) 2_665 . ?
N7 Mn1 N5 126.6(7) . . ?
N8 Mn1 N5 155.6(6) . . ?
N1P Mn1 N5 63.4(5) . . ?
N4 Mn1 N6 77.8(5) . . ?
N1 Mn1 N6 89.5(6) 2_665 . ?
N7 Mn1 N6 162.6(7) . . ?
N8 Mn1 N6 86.2(6) . . ?
N1P Mn1 N6 133.7(5) . . ?
N5 Mn1 N6 70.3(5) . . ?
C2 W1 C2 108.6(9) 5_675 . ?
C2 W1 C4 148.8(5) 5_675 . ?
C2 W1 C4 81.3(6) . . ?
C2 W1 C4 81.3(6) 5_675 5_675 ?
C2 W1 C4 148.8(5) . 5_675 ?
C4 W1 C4 105.9(8) . 5_675 ?
C2 W1 C1 72.9(4) 5_675 . ?
C2 W1 C1 72.3(5) . . ?
C4 W1 C1 82.8(5) . . ?
C4 W1 C1 138.1(5) 5_675 . ?
C2 W1 C1 72.3(5) 5_675 5_675 ?
C2 W1 C1 72.9(4) . 5_675 ?
C4 W1 C1 138.1(5) . 5_675 ?
C4 W1 C1 82.8(5) 5_675 5_675 ?
C1 W1 C1 118.3(7) . 5_675 ?
C2 W1 C3 81.4(6) 5_675 5_675 ?
C2 W1 C3 139.6(5) . 5_675 ?
C4 W1 C3 73.2(6) . 5_675 ?
C4 W1 C3 70.1(5) 5_675 5_675 ?
C1 W1 C3 73.8(5) . 5_675 ?
C1 W1 C3 144.6(5) 5_675 5_675 ?
C2 W1 C3 139.6(5) 5_675 . ?
C2 W1 C3 81.4(6) . . ?
C4 W1 C3 70.1(5) . . ?
C4 W1 C3 73.2(6) 5_675 . ?
C1 W1 C3 144.6(5) . . ?
C1 W1 C3 73.8(5) 5_675 . ?
C3 W1 C3 116.9(10) 5_675 . ?
N1 C1 W1 173.4(10) . . ?
N5 C6 C1P 129.8(16) . . ?
N5 C6 C5 125(2) . . ?
C1P C6 C5 105(2) . . ?
C11 N6 C10 114(2) . . ?
C11 N6 Mn1 110(2) . . ?
C10 N6 Mn1 106.8(12) . . ?
C11 N6 H6 108.7 . . ?
C10 N6 H6 108.7 . . ?
Mn1 N6 H6 108.7 . . ?
C6 C1P N1P 104.7(11) . . ?
C6 C1P C5P 134.9(11) . . ?
N1P C1P C5P 120.0 . . ?
C2P N1P C1P 120.0 . . ?
C2P N1P Mn1 114.9(7) . . ?
C1P N1P Mn1 125.0(7) . . ?
C7 C2P N1P 117.6(13) . . ?
C7 C2P C3P 122.1(13) . . ?
N1P C2P C3P 120.0 . . ?
C4P C3P C2P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C2P C3P H3P 120.0 . . ?
C3P C4P C5P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C4P C5P C1P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C1P C5P H5P 120.0 . . ?
N7 C7 C2P 108.5(19) . . ?
N7 C7 C8 134(3) . . ?
C2P C7 C8 117(3) . . ?
C7 N7 C12 114.6(17) . . ?
C7 N7 Mn1 126.5(15) . . ?
C12 N7 Mn1 107.2(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 N8 C14 114(3) . . ?
C13 N8 Mn1 105.0(17) . . ?
C14 N8 Mn1 116.5(16) . . ?
C13 N8 H8 106.8 . . ?
C14 N8 H8 106.8 . . ?
Mn1 N8 H8 106.8 . . ?
C13 C12 N7 105.1(19) . . ?
C13 C12 H12A 110.7 . . ?
N7 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
N7 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C10 C9 115.1(15) . . ?
N6 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
N6 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N5 C9 C10 111.6(19) . . ?
N5 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N5 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N8 C13 C12 122(2) . . ?
N8 C13 H13A 106.9 . . ?
C12 C13 H13A 106.9 . . ?
N8 C13 H13B 106.9 . . ?
C12 C13 H13B 106.9 . . ?
H13A C13 H13B 106.7 . . ?
N8 C14 H14A 109.5 . . ?
N8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.156


_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_P3221
_database_code_depnum_ccdc_archive 'CCDC 2094735'
loop_
_audit_author_name
_audit_author_address
'Michal Magott'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_1_P3221             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3221_2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3221_3           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3221_4           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O4 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT306_1_P3221_5           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check
RESPONSE: It was impossible to reliably assign hydrogen atoms to the water molecules residing in the micropores.
;
_vrf_PLAT342_1_P3221             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0239 Ang.
RESPONSE: This alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT430_1_P3221             
;
PROBLEM: Short Inter D...A Contact  O1       ..O3       .       2.71 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3221_2           
;
PROBLEM: Short Inter D...A Contact  O1       ..N3       .       2.81 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3221_3           
;
PROBLEM: Short Inter D...A Contact  O2       ..O4       .       2.84 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3221_4           
;
PROBLEM: Short Inter D...A Contact  O2       ..N1       .       2.87 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3221_5           
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.74 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3221_6           
;
PROBLEM: Short Inter D...A Contact  O3       ..O5       .       2.83 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
_vrf_PLAT430_1_P3221_7           
;
PROBLEM: Short Inter D...A Contact  O5       ..O5       .       2.77 Ang.
RESPONSE: This distance is within the accepted range for water molecules residing in the micropores.
;
# Added during the CSD deposition process: Tuesday 06 July 2021 02:48 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H150 Mn6 N54 O30 W3'
_chemical_formula_weight         3638.06

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'
Mn Mn 0.3368 0.7283 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   19.0231(5)
_cell_length_b                   19.0231(5)
_cell_length_c                   12.4374(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3897.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.55

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.6399
_exptl_transmission_factor_max   0.8621
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.754
_shelx_estimated_absorpt_T_min   0.370
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45889
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6004
_reflns_number_gt                5713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+18.8118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6004
_refine_ls_number_parameters     316
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50425(2) 0.50425(2) 0.000000 0.01511(10) Uani 1 2 d S T P . .
Mn1 Mn 0.80077(8) 0.53553(7) 0.05175(10) 0.0175(3) Uani 1 1 d . . . . .
O1 O 0.8445(6) 0.6633(6) 0.4959(6) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.6168(5) 0.5961(5) 0.2148(6) 0.0324(18) Uani 1 1 d . . . . .
C1 C 0.5775(5) 0.5638(5) 0.1430(6) 0.0184(16) Uani 1 1 d . . . . .
O2 O 0.7178(4) 0.6785(5) 0.3964(5) 0.0391(16) Uani 1 1 d . . . . .
N2 N 0.3600(5) 0.4583(5) 0.1816(7) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.4105(5) 0.4749(5) 0.1214(9) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.4685(7) 0.3390(6) 0.1354(10) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.4824(6) 0.3973(6) 0.0878(9) 0.034(2) Uani 1 1 d . . . . .
O3 O 0.9458(7) 0.8251(6) 0.5167(11) 0.091(4) Uani 1 1 d . . . . .
N4 N 0.6813(4) 0.5106(5) -0.0188(6) 0.0235(15) Uani 1 1 d . . . . .
C4 C 0.6186(5) 0.5075(5) -0.0159(6) 0.0204(16) Uani 1 1 d . . . . .
O4 O 0.8408(7) 0.8358(8) 0.6569(11) 0.097(4) Uani 1 1 d . . . . .
C6 C 0.6629(9) 0.3759(7) 0.1640(10) 0.064(4) Uani 1 1 d . U . . .
H00A H 0.631351 0.343764 0.226994 0.077 Uiso 1 1 calc R U . . .
H00B H 0.624129 0.366297 0.105135 0.077 Uiso 1 1 calc R U . . .
N6 N 0.7706(6) 0.4010(5) 0.0395(10) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.7220(10) 0.4809(8) 0.3009(9) 0.073(5) Uani 1 1 d D U . . .
H5A H 0.672758 0.447949 0.343197 0.110 Uiso 1 1 calc R U . . .
H5B H 0.740646 0.538569 0.312289 0.110 Uiso 1 1 calc R U . . .
H5C H 0.764497 0.469284 0.323656 0.110 Uiso 1 1 calc R U . . .
O5 O 0.9177(10) 0.9283(10) 0.856(3) 0.258(17) Uani 1 1 d . . . . .
N5 N 0.7052(9) 0.4623(7) 0.1924(8) 0.079(4) Uani 1 1 d D U . . .
H5 H 0.662242 0.476916 0.179135 0.095 Uiso 1 1 calc R U . . .
C7 C 0.7180(9) 0.3475(8) 0.1302(12) 0.065(4) Uani 1 1 d . U . . .
H7A H 0.686458 0.290440 0.105675 0.078 Uiso 1 1 calc R U . . .
H7B H 0.752483 0.350051 0.191430 0.078 Uiso 1 1 calc R U . . .
N7 N 0.8562(5) 0.5134(7) -0.0995(8) 0.049(2) Uani 1 1 d . U . . .
C9 C 0.8187(11) 0.3070(11) -0.0026(18) 0.094(6) Uani 1 1 d . U . . .
H9A H 0.770107 0.260147 -0.032297 0.141 Uiso 1 1 calc R U . . .
H9B H 0.822875 0.298336 0.074215 0.141 Uiso 1 1 calc R U . . .
H9C H 0.866914 0.313374 -0.039975 0.141 Uiso 1 1 calc R U . . .
N9 N 0.8071(5) 0.6469(5) 0.1438(6) 0.0330(18) Uani 1 1 d . . . . .
H9 H 0.759244 0.625070 0.193165 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8127(8) 0.3834(9) -0.0180(15) 0.070(4) Uani 1 1 d . U . . .
N8 N 0.8612(6) 0.6505(6) -0.0627(6) 0.0350(19) Uani 1 1 d . . . . .
C16 C 0.9107(9) 0.7051(13) -0.2447(10) 0.090(5) Uani 1 1 d . U . . .
H00C H 0.963255 0.715935 -0.273057 0.135 Uiso 1 1 calc R U . . .
H00D H 0.915809 0.755546 -0.216287 0.135 Uiso 1 1 calc R U . . .
H00E H 0.870250 0.684301 -0.302424 0.135 Uiso 1 1 calc R U . . .
C12 C 0.9214(9) 0.4729(11) -0.2592(13) 0.071(4) Uani 1 1 d . U . . .
H12 H 0.943821 0.458511 -0.317668 0.085 Uiso 1 1 calc R U . . .
C11 C 0.8924(10) 0.4217(12) -0.1811(15) 0.079(4) Uani 1 1 d . U . . .
H11 H 0.896703 0.374074 -0.179503 0.095 Uiso 1 1 calc R U . . .
C10 C 0.8553(8) 0.4397(9) -0.1014(12) 0.059(3) Uani 1 1 d . U . . .
C13 C 0.9238(9) 0.5527(12) -0.2684(12) 0.086(4) Uani 1 1 d . U . . .
H13 H 0.946033 0.588175 -0.328199 0.103 Uiso 1 1 calc R U . . .
C14 C 0.8889(6) 0.5695(9) -0.1768(9) 0.058(3) Uani 1 1 d . U . . .
C15 C 0.8845(7) 0.6436(9) -0.1566(8) 0.055(3) Uani 1 1 d . U . . .
C19 C 0.8806(7) 0.6910(8) 0.2104(10) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.928803 0.713063 0.164261 0.083 Uiso 1 1 calc R U . . .
H19B H 0.882712 0.653687 0.262958 0.083 Uiso 1 1 calc R U . . .
H19C H 0.879232 0.735459 0.248148 0.083 Uiso 1 1 calc R U . . .
C18 C 0.7975(7) 0.6988(7) 0.0641(9) 0.042(2) Uani 1 1 d . U . . .
H18A H 0.804484 0.748272 0.100071 0.051 Uiso 1 1 calc R U . . .
H18B H 0.742073 0.669278 0.033647 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8591(8) 0.7227(7) -0.0258(10) 0.052(3) Uani 1 1 d . U . . .
H17A H 0.843940 0.746388 -0.086121 0.062 Uiso 1 1 calc R U . . .
H17B H 0.913435 0.763994 0.000387 0.062 Uiso 1 1 calc R U . . .


_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 C4 2.154(8) . ?
W1 C4 2.154(8) 4 ?
W1 C3 2.158(9) 4 ?
W1 C3 2.158(9) . ?
W1 C2 2.186(9) . ?
W1 C2 2.186(9) 4 ?
W1 C1 2.193(8) . ?
W1 C1 2.193(8) 4 ?
Mn1 N2 2.240(7) 5_665 ?
Mn1 N4 2.254(7) . ?
Mn1 N7 2.296(9) . ?
Mn1 N6 2.331(8) . ?
Mn1 N9 2.357(8) . ?
Mn1 N8 2.370(8) . ?
Mn1 N5 2.403(11) . ?
N1 C1 1.129(11) . ?
N2 C2 1.131(12) . ?
N3 C3 1.165(13) . ?
N4 C4 1.167(11) . ?
C6 C7 1.46(2) . ?
C6 N5 1.467(16) . ?
C6 H00A 0.9900 . ?
C6 H00B 0.9900 . ?
N6 C8 1.239(18) . ?
N6 C7 1.514(18) . ?
C5 N5 1.391(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 H5 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N7 C14 1.336(18) . ?
N7 C10 1.395(17) . ?
C9 C8 1.53(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C18 1.473(13) . ?
N9 C19 1.474(13) . ?
N9 H9 1.0000 . ?
C8 C10 1.42(2) . ?
N8 C15 1.279(14) . ?
N8 C17 1.467(14) . ?
C16 C15 1.496(18) . ?
C16 H00C 0.9800 . ?
C16 H00D 0.9800 . ?
C16 H00E 0.9800 . ?
C12 C11 1.29(2) . ?
C12 C13 1.50(3) . ?
C12 H12 0.9500 . ?
C11 C10 1.356(19) . ?
C11 H11 0.9500 . ?
C13 C14 1.433(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.47(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C17 1.515(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
C4 W1 C4 117.5(4) . 4 ?
C4 W1 C3 143.1(3) . 4 ?
C4 W1 C3 77.8(3) 4 4 ?
C4 W1 C3 77.8(3) . . ?
C4 W1 C3 143.1(3) 4 . ?
C3 W1 C3 110.8(6) 4 . ?
C4 W1 C2 138.9(3) . . ?
C4 W1 C2 78.6(3) 4 . ?
C3 W1 C2 74.3(4) 4 . ?
C3 W1 C2 70.2(3) . . ?
C4 W1 C2 78.6(3) . 4 ?
C4 W1 C2 138.9(3) 4 4 ?
C3 W1 C2 70.2(3) 4 4 ?
C3 W1 C2 74.3(4) . 4 ?
C2 W1 C2 115.2(5) . 4 ?
C4 W1 C1 71.8(3) . . ?
C4 W1 C1 73.4(3) 4 . ?
C3 W1 C1 143.5(3) 4 . ?
C3 W1 C1 81.4(4) . . ?
C2 W1 C1 78.4(3) . . ?
C2 W1 C1 145.0(3) 4 . ?
C4 W1 C1 73.4(3) . 4 ?
C4 W1 C1 71.8(3) 4 4 ?
C3 W1 C1 81.4(4) 4 4 ?
C3 W1 C1 143.5(3) . 4 ?
C2 W1 C1 145.0(3) . 4 ?
C2 W1 C1 78.4(3) 4 4 ?
C1 W1 C1 109.7(4) . 4 ?
N2 Mn1 N4 167.0(3) 5_665 . ?
N2 Mn1 N7 90.3(3) 5_665 . ?
N4 Mn1 N7 98.6(3) . . ?
N2 Mn1 N6 80.1(3) 5_665 . ?
N4 Mn1 N6 94.2(3) . . ?
N7 Mn1 N6 68.2(4) . . ?
N2 Mn1 N9 91.5(3) 5_665 . ?
N4 Mn1 N9 88.4(3) . . ?
N7 Mn1 N9 137.8(4) . . ?
N6 Mn1 N9 153.2(4) . . ?
N2 Mn1 N8 106.1(3) 5_665 . ?
N4 Mn1 N8 86.2(3) . . ?
N7 Mn1 N8 67.8(4) . . ?
N6 Mn1 N8 135.5(4) . . ?
N9 Mn1 N8 71.3(3) . . ?
N2 Mn1 N5 90.3(5) 5_665 . ?
N4 Mn1 N5 76.7(4) . . ?
N7 Mn1 N5 140.7(4) . . ?
N6 Mn1 N5 73.2(5) . . ?
N9 Mn1 N5 81.4(4) . . ?
N8 Mn1 N5 148.2(4) . . ?
N1 C1 W1 178.1(8) . . ?
C2 N2 Mn1 161.1(8) . 5_565 ?
N2 C2 W1 177.6(10) . . ?
N3 C3 W1 178.2(9) . . ?
C4 N4 Mn1 153.8(6) . . ?
N4 C4 W1 176.4(7) . . ?
C7 C6 N5 113.0(12) . . ?
C7 C6 H00A 109.0 . . ?
N5 C6 H00A 109.0 . . ?
C7 C6 H00B 109.0 . . ?
N5 C6 H00B 109.0 . . ?
H00A C6 H00B 107.8 . . ?
C8 N6 C7 123.3(12) . . ?
C8 N6 Mn1 119.8(10) . . ?
C7 N6 Mn1 114.0(9) . . ?
N5 C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 N5 C6 116.5(11) . . ?
C5 N5 Mn1 123.2(9) . . ?
C6 N5 Mn1 107.9(8) . . ?
C5 N5 H5 101.8 . . ?
C6 N5 H5 101.8 . . ?
Mn1 N5 H5 101.8 . . ?
C6 C7 N6 108.7(10) . . ?
C6 C7 H7A 109.9 . . ?
N6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
N6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C14 N7 C10 123.9(11) . . ?
C14 N7 Mn1 121.1(8) . . ?
C10 N7 Mn1 115.0(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 N9 C19 113.3(10) . . ?
C18 N9 Mn1 107.9(6) . . ?
C19 N9 Mn1 113.1(7) . . ?
C18 N9 H9 107.4 . . ?
C19 N9 H9 107.4 . . ?
Mn1 N9 H9 107.4 . . ?
N6 C8 C10 114.9(12) . . ?
N6 C8 C9 123.5(18) . . ?
C10 C8 C9 121.6(15) . . ?
C15 N8 C17 123.8(10) . . ?
C15 N8 Mn1 119.1(9) . . ?
C17 N8 Mn1 116.6(6) . . ?
C15 C16 H00C 109.5 . . ?
C15 C16 H00D 109.5 . . ?
H00C C16 H00D 109.5 . . ?
C15 C16 H00E 109.5 . . ?
H00C C16 H00E 109.5 . . ?
H00D C16 H00E 109.5 . . ?
C11 C12 C13 127.4(14) . . ?
C11 C12 H12 116.3 . . ?
C13 C12 H12 116.3 . . ?
C12 C11 C10 116.2(17) . . ?
C12 C11 H11 121.9 . . ?
C10 C11 H11 121.9 . . ?
C11 C10 N7 121.3(16) . . ?
C11 C10 C8 121.2(15) . . ?
N7 C10 C8 117.5(11) . . ?
C14 C13 C12 112.5(16) . . ?
C14 C13 H13 123.8 . . ?
C12 C13 H13 123.8 . . ?
N7 C14 C13 118.4(15) . . ?
N7 C14 C15 114.5(9) . . ?
C13 C14 C15 127.1(15) . . ?
N8 C15 C14 116.3(10) . . ?
N8 C15 C16 125.8(15) . . ?
C14 C15 C16 117.9(13) . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C18 C17 111.2(8) . . ?
N9 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N9 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N8 C17 C18 109.2(8) . . ?
N8 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N8 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.134


_exptl_crystal_preparation       'Magnetic properties'
