#------------------------------------------------------------------------------
#$Date: 2019-10-11 03:58:05 +0300 (Fri, 11 Oct 2019) $
#$Revision: 219266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701352
loop_
_publ_author_name
'Kataeva, Olga'
'Metlushka, Kirill'
'Ivshin, Kamil'
'Nikitina, Kristina'
'Alfonsov, Vladimir'
'Vandyukov, Alexander'
'Khrizanforov, Mikhail'
'Budnikova, Yulia H.'
'Sinyashin, Oleg Geroldovich'
'Krupskaya, Yulia'
'Kataev, Vladislav'
'Büchner, Bernd'
'Knupfer, Martin'
_publ_section_title
;
 Unusual donor-acceptor system MnIIPc-TCNQ/F4-TCNQ and the properties of
 the mixed single crystals of the metal phthalocyanines with organic
 acceptor molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03642C
_journal_year                    2019
_chemical_formula_moiety         'C32 H20 Mn N8 O2, C12 F4 N4, 4(C6 H12 N2 O)'
_chemical_formula_sum            'C68 H68 F4 Mn N20 O6'
_chemical_formula_weight         1392.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-15 deposited with the CCDC.    2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                74.6000(10)
_cell_angle_beta                 79.8630(10)
_cell_angle_gamma                89.0450(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7022(2)
_cell_length_b                   11.6296(3)
_cell_length_c                   16.8340(4)
_cell_measurement_reflns_used    7973
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      2.77
_cell_volume                     1616.03(7)
_computing_cell_refinement       'APEX3 v2018.1-0'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'Mercury CSD 4.1.0'
_computing_publication_material  'enCIFer Version 1.7.1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Bruker Kappa Apex Duo CCD'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19514
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.641
_diffrn_reflns_theta_max         66.641
_diffrn_reflns_theta_min         2.767
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5) '
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4855
_reflns_number_total             5632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03642c2.cif
_cod_data_source_block           met330a
_cod_database_code               7701352
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.906
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 1.000000 0.500000 0.500000 0.02330(19) Uani 1 2 d S . P . .
O1W O 1.0665(2) 0.66224(17) 0.53771(14) 0.0301(4) Uani 1 1 d . . . . .
H1WA H 1.050(4) 0.722(4) 0.503(3) 0.049(11) Uiso 1 1 d . . . . .
H1WB H 1.010(4) 0.659(3) 0.585(3) 0.044(10) Uiso 1 1 d . . . . .
N1 N 0.8362(2) 0.59442(18) 0.44845(14) 0.0259(4) Uani 1 1 d . . . . .
N2 N 1.1444(2) 0.55325(18) 0.39389(14) 0.0267(5) Uani 1 1 d . . . . .
C3 C 1.1124(3) 0.6282(2) 0.32087(17) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.9790(2) 0.68192(18) 0.30821(14) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.8540(3) 0.6667(2) 0.36762(17) 0.0267(5) Uani 1 1 d . . . . .
C6 C 0.7084(3) 0.7274(2) 0.35695(17) 0.0284(6) Uani 1 1 d . . . . .
C7 C 0.6639(3) 0.8085(2) 0.28780(19) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.733884 0.834435 0.235976 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5128(3) 0.8494(3) 0.2983(2) 0.0384(7) Uani 1 1 d . . . . .
H8 H 0.478841 0.904935 0.252761 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4096(3) 0.8107(2) 0.3744(2) 0.0367(7) Uani 1 1 d . . . . .
H9 H 0.306896 0.840137 0.379262 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4536(3) 0.7303(2) 0.44284(19) 0.0319(6) Uani 1 1 d . . . . .
H10 H 0.383331 0.704037 0.494536 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6056(3) 0.6896(2) 0.43252(17) 0.0268(5) Uani 1 1 d . . . . .
C12 C 0.6884(3) 0.6070(2) 0.48979(17) 0.0259(5) Uani 1 1 d . . . . .
N13 N 0.6269(2) 0.55653(18) 0.56935(14) 0.0265(5) Uani 1 1 d . . . . .
C14 C 0.7038(3) 0.4835(2) 0.62212(17) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.6368(3) 0.4291(2) 0.70791(17) 0.0283(5) Uani 1 1 d . . . . .
C16 C 0.4882(3) 0.4355(3) 0.75399(19) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.410938 0.484084 0.729501 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4579(3) 0.3685(3) 0.8365(2) 0.0414(7) Uani 1 1 d . . . . .
H17 H 0.358248 0.371826 0.869447 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5708(4) 0.2959(3) 0.8724(2) 0.0436(7) Uani 1 1 d . . . . .
H18 H 0.545286 0.249695 0.929018 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7192(3) 0.2896(3) 0.82753(18) 0.0370(6) Uani 1 1 d . . . . .
H19 H 0.795870 0.240865 0.852424 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7511(3) 0.3576(2) 0.74460(18) 0.0296(6) Uani 1 1 d . . . . .
C1A C 0.2612(4) 0.7664(3) 0.9284(3) 0.0583(9) Uani 1 1 d . . . . .
N1A N 0.2596(5) 0.6735(4) 0.9148(3) 0.0792(11) Uani 1 1 d . . . . .
C2A C 0.4255(4) 0.9315(3) 0.9195(3) 0.0567(9) Uani 1 1 d . . . . .
N2A N 0.5557(4) 0.9647(4) 0.9012(3) 0.0796(11) Uani 1 1 d . . . . .
C3A C 0.2718(4) 0.8813(3) 0.9417(2) 0.0530(8) Uani 1 1 d . . . . .
C4A C 0.1390(4) 0.9392(3) 0.9713(2) 0.0465(7) Uani 1 1 d . . . . .
C5A C 0.1372(4) 1.0625(3) 0.9664(2) 0.0480(8) Uani 1 1 d . . . . .
C6A C 0.0074(4) 1.1184(3) 0.9925(2) 0.0507(8) Uani 1 1 d . . . . .
F5A F 0.2683(2) 1.12861(19) 0.93041(17) 0.0673(6) Uani 1 1 d . . . . .
F6A F 0.0197(3) 1.23784(18) 0.97941(19) 0.0752(7) Uani 1 1 d . . . . .
C100 C 0.9389(3) 0.9454(2) 0.3927(2) 0.0374(7) Uani 1 1 d . . . . .
N105 N 0.8142(3) 0.9687(2) 0.44633(18) 0.0432(6) Uani 1 1 d . . . . .
C104 C 0.6932(4) 1.0488(3) 0.4190(3) 0.0565(9) Uani 1 1 d . . . . .
H10A H 0.641680 1.080746 0.465584 0.068 Uiso 1 1 calc R U . . .
H10B H 0.613220 1.004716 0.402458 0.068 Uiso 1 1 calc R U . . .
C103 C 0.7628(4) 1.1499(3) 0.3460(3) 0.0617(10) Uani 1 1 d . . . . .
H10C H 0.678348 1.199471 0.323766 0.074 Uiso 1 1 calc R U . . .
H10D H 0.831107 1.200849 0.364641 0.074 Uiso 1 1 calc R U . . .
C102 C 0.8559(4) 1.1030(3) 0.2783(3) 0.0560(9) Uani 1 1 d . . . . .
H10E H 0.783861 1.069430 0.250193 0.067 Uiso 1 1 calc R U . . .
H10F H 0.917517 1.169511 0.236009 0.067 Uiso 1 1 calc R U . . .
N101 N 0.9612(3) 1.0110(2) 0.31150(18) 0.0445(6) Uani 1 1 d . . . . .
C108 C 1.0880(5) 0.9849(3) 0.2520(3) 0.0606(10) Uani 1 1 d . . . . .
H10G H 1.118708 0.902340 0.272310 0.091 Uiso 1 1 calc R U . . .
H10H H 1.177172 1.039240 0.245093 0.091 Uiso 1 1 calc R U . . .
H10I H 1.054400 0.995531 0.197935 0.091 Uiso 1 1 calc R U . . .
O107 O 1.0321(2) 0.86758(18) 0.41746(15) 0.0432(5) Uani 1 1 d . . . . .
C106 C 0.7852(4) 0.8970(3) 0.5328(2) 0.0507(8) Uani 1 1 d . . . . .
H10J H 0.884888 0.878874 0.552180 0.076 Uiso 1 1 calc R U . . .
H10K H 0.729972 0.822378 0.536702 0.076 Uiso 1 1 calc R U . . .
H10L H 0.721188 0.941311 0.567839 0.076 Uiso 1 1 calc R U . . .
C200 C 0.8536(3) 0.6420(2) 0.76121(19) 0.0356(6) Uani 1 1 d . . . . .
N201 N 0.7142(3) 0.6736(3) 0.79853(18) 0.0482(7) Uani 1 1 d . . . . .
C202 C 0.6565(9) 0.6315(8) 0.8887(5) 0.0566(18) Uani 0.717(10) 1 d . . P A 1
H20A H 0.596136 0.555440 0.901478 0.068 Uiso 0.717(10) 1 calc R U P A 1
H20B H 0.586513 0.690918 0.907349 0.068 Uiso 0.717(10) 1 calc R U P A 1
C203 C 0.7930(8) 0.6134(7) 0.9342(4) 0.0648(17) Uani 0.717(10) 1 d . . P A 1
H20C H 0.755320 0.577428 0.994731 0.078 Uiso 0.717(10) 1 calc R U P A 1
H20D H 0.844416 0.691536 0.927604 0.078 Uiso 0.717(10) 1 calc R U P A 1
C204 C 0.911(2) 0.532(2) 0.8998(16) 0.058(3) Uani 0.717(10) 1 d . . P A 1
H20E H 1.006502 0.528293 0.925039 0.069 Uiso 0.717(10) 1 calc R U P A 1
H20F H 0.865854 0.449857 0.913596 0.069 Uiso 0.717(10) 1 calc R U P A 1
C212 C 0.689(3) 0.675(2) 0.8890(16) 0.0566(18) Uani 0.283(10) 1 d . . P A 2
H21A H 0.754218 0.739526 0.896145 0.068 Uiso 0.283(10) 1 calc R U P A 2
H21B H 0.577987 0.689243 0.908909 0.068 Uiso 0.283(10) 1 calc R U P A 2
C213 C 0.735(2) 0.556(2) 0.9368(10) 0.0648(17) Uani 0.283(10) 1 d . . P A 2
H21C H 0.716947 0.549532 0.997578 0.078 Uiso 0.283(10) 1 calc R U P A 2
H21D H 0.673385 0.491200 0.927419 0.078 Uiso 0.283(10) 1 calc R U P A 2
C214 C 0.895(7) 0.548(6) 0.906(5) 0.058(3) Uani 0.283(10) 1 d . . P A 2
H21E H 0.925274 0.464962 0.929473 0.069 Uiso 0.283(10) 1 calc R U P A 2
H21F H 0.953664 0.600316 0.928515 0.069 Uiso 0.283(10) 1 calc R U P A 2
N205 N 0.9497(3) 0.5797(3) 0.81098(17) 0.0442(6) Uani 1 1 d . . . . .
C206 C 1.0999(4) 0.5428(3) 0.7744(2) 0.0483(8) Uani 1 1 d . . . . .
H20G H 1.116553 0.574715 0.713355 0.073 Uiso 1 1 calc R U . . .
H20H H 1.101352 0.455450 0.788644 0.073 Uiso 1 1 calc R U . . .
H20I H 1.183088 0.573299 0.796377 0.073 Uiso 1 1 calc R U . . .
O207 O 0.8897(3) 0.6716(2) 0.68395(14) 0.0458(5) Uani 1 1 d . . . . .
C208 C 0.6060(4) 0.7348(4) 0.7474(3) 0.0616(10) Uani 1 1 d . . . . .
H20J H 0.636210 0.725995 0.690469 0.092 Uiso 1 1 calc R U . . .
H20K H 0.607612 0.819688 0.745696 0.092 Uiso 1 1 calc R U . . .
H20L H 0.500533 0.700470 0.771182 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mn1 N2 180.0 2_766 .
N2 Mn1 N1 90.59(9) 2_766 .
N2 Mn1 N1 89.41(9) . .
N2 Mn1 N1 89.41(9) 2_766 2_766
N2 Mn1 N1 90.59(9) . 2_766
N1 Mn1 N1 180.0 . 2_766
N2 Mn1 O1W 90.32(8) 2_766 2_766
N2 Mn1 O1W 89.68(8) . 2_766
N1 Mn1 O1W 92.11(8) . 2_766
N1 Mn1 O1W 87.89(8) 2_766 2_766
N2 Mn1 O1W 89.68(8) 2_766 .
N2 Mn1 O1W 90.32(8) . .
N1 Mn1 O1W 87.89(8) . .
N1 Mn1 O1W 92.11(8) 2_766 .
O1W Mn1 O1W 180.00(10) 2_766 .
Mn1 O1W H1WA 110(3) . .
Mn1 O1W H1WB 106(2) . .
H1WA O1W H1WB 110(4) . .
C12 N1 C5 108.8(2) . .
C12 N1 Mn1 125.07(18) . .
C5 N1 Mn1 125.93(16) . .
C3 N2 C14 107.9(2) . 2_766
C3 N2 Mn1 126.64(16) . .
C14 N2 Mn1 125.42(18) 2_766 .
N4 C3 N2 127.6(2) . .
N4 C3 C20 122.7(2) . 2_766
N2 C3 C20 109.7(2) . 2_766
C5 N4 C3 122.4(2) . .
N4 C5 N1 127.9(2) . .
N4 C5 C6 123.9(2) . .
N1 C5 C6 108.2(2) . .
C11 C6 C7 121.3(2) . .
C11 C6 C5 107.2(2) . .
C7 C6 C5 131.5(3) . .
C8 C7 C6 117.0(3) . .
C8 C7 H7 121.5 . .
C6 C7 H7 121.5 . .
C7 C8 C9 121.4(3) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 121.6(2) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 117.1(3) . .
C9 C10 H10 121.5 . .
C11 C10 H10 121.5 . .
C6 C11 C10 121.6(2) . .
C6 C11 C12 106.9(2) . .
C10 C11 C12 131.5(3) . .
N13 C12 N1 127.8(2) . .
N13 C12 C11 123.4(2) . .
N1 C12 C11 108.8(2) . .
C14 N13 C12 123.3(2) . .
N13 C14 N2 127.7(2) . 2_766
N13 C14 C15 123.1(2) . .
N2 C14 C15 109.2(2) 2_766 .
C16 C15 C20 121.0(3) . .
C16 C15 C14 131.6(2) . .
C20 C15 C14 107.4(2) . .
C17 C16 C15 117.5(3) . .
C17 C16 H16 121.3 . .
C15 C16 H16 121.3 . .
C16 C17 C18 121.4(3) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 121.6(3) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C20 117.4(3) . .
C18 C19 H19 121.3 . .
C20 C19 H19 121.3 . .
C19 C20 C15 121.1(2) . .
C19 C20 C3 133.1(2) . 2_766
C15 C20 C3 105.8(2) . 2_766
N1A C1A C3A 176.6(4) . .
N2A C2A C3A 175.1(4) . .
C4A C3A C2A 124.5(3) . .
C4A C3A C1A 122.0(3) . .
C2A C3A C1A 113.4(3) . .
C6A C4A C3A 124.0(3) 2_577 .
C6A C4A C5A 112.4(3) 2_577 .
C3A C4A C5A 123.7(3) . .
F5A C5A C6A 118.3(3) . .
F5A C5A C4A 118.3(3) . .
C6A C5A C4A 123.3(3) . .
F6A C6A C5A 117.1(3) . .
F6A C6A C4A 118.5(3) . 2_577
C5A C6A C4A 124.3(3) . 2_577
O107 C100 N105 120.9(3) . .
O107 C100 N101 120.8(3) . .
N105 C100 N101 118.3(3) . .
C100 N105 C104 122.9(3) . .
C100 N105 C106 119.3(2) . .
C104 N105 C106 117.1(3) . .
N105 C104 C103 110.0(3) . .
N105 C104 H10A 109.7 . .
C103 C104 H10A 109.7 . .
N105 C104 H10B 109.7 . .
C103 C104 H10B 109.7 . .
H10A C104 H10B 108.2 . .
C102 C103 C104 110.5(3) . .
C102 C103 H10C 109.6 . .
C104 C103 H10C 109.6 . .
C102 C103 H10D 109.6 . .
C104 C103 H10D 109.6 . .
H10C C103 H10D 108.1 . .
N101 C102 C103 111.7(3) . .
N101 C102 H10E 109.3 . .
C103 C102 H10E 109.3 . .
N101 C102 H10F 109.3 . .
C103 C102 H10F 109.3 . .
H10E C102 H10F 107.9 . .
C100 N101 C108 119.8(3) . .
C100 N101 C102 123.5(3) . .
C108 N101 C102 116.5(3) . .
N101 C108 H10G 109.5 . .
N101 C108 H10H 109.5 . .
H10G C108 H10H 109.5 . .
N101 C108 H10I 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
N105 C106 H10J 109.5 . .
N105 C106 H10K 109.5 . .
H10J C106 H10K 109.5 . .
N105 C106 H10L 109.5 . .
H10J C106 H10L 109.5 . .
H10K C106 H10L 109.5 . .
O207 C200 N205 122.3(3) . .
O207 C200 N201 119.8(3) . .
N205 C200 N201 117.9(3) . .
C200 N201 C208 119.4(3) . .
C200 N201 C202 122.9(4) . .
C208 N201 C202 117.0(4) . .
C200 N201 C212 120.4(9) . .
C208 N201 C212 118.3(10) . .
N201 C202 C203 109.3(6) . .
N201 C202 H20A 109.8 . .
C203 C202 H20A 109.8 . .
N201 C202 H20B 109.8 . .
C203 C202 H20B 109.8 . .
H20A C202 H20B 108.3 . .
C202 C203 C204 110.7(11) . .
C202 C203 H20C 109.5 . .
C204 C203 H20C 109.5 . .
C202 C203 H20D 109.5 . .
C204 C203 H20D 109.5 . .
H20C C203 H20D 108.1 . .
N205 C204 C203 107.8(15) . .
N205 C204 H20E 110.1 . .
C203 C204 H20E 110.1 . .
N205 C204 H20F 110.1 . .
C203 C204 H20F 110.1 . .
H20E C204 H20F 108.5 . .
C213 C212 N201 106.3(16) . .
C213 C212 H21A 110.5 . .
N201 C212 H21A 110.5 . .
C213 C212 H21B 110.5 . .
N201 C212 H21B 110.5 . .
H21A C212 H21B 108.7 . .
C214 C213 C212 106(3) . .
C214 C213 H21C 110.6 . .
C212 C213 H21C 110.6 . .
C214 C213 H21D 110.6 . .
C212 C213 H21D 110.6 . .
H21C C213 H21D 108.8 . .
C213 C214 N205 118(5) . .
C213 C214 H21E 107.8 . .
N205 C214 H21E 107.8 . .
C213 C214 H21F 107.8 . .
N205 C214 H21F 107.8 . .
H21E C214 H21F 107.1 . .
C200 N205 C204 125.9(8) . .
C200 N205 C206 120.3(3) . .
C204 N205 C206 113.4(7) . .
C200 N205 C214 118(2) . .
C206 N205 C214 121(2) . .
N205 C206 H20G 109.5 . .
N205 C206 H20H 109.5 . .
H20G C206 H20H 109.5 . .
N205 C206 H20I 109.5 . .
H20G C206 H20I 109.5 . .
H20H C206 H20I 109.5 . .
N201 C208 H20J 109.5 . .
N201 C208 H20K 109.5 . .
H20J C208 H20K 109.5 . .
N201 C208 H20L 109.5 . .
H20J C208 H20L 109.5 . .
H20K C208 H20L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 1.950(2) 2_766
Mn1 N2 1.950(2) .
Mn1 N1 1.9668(19) .
Mn1 N1 1.9668(19) 2_766
Mn1 O1W 2.2584(18) 2_766
Mn1 O1W 2.2584(18) .
O1W H1WA 0.81(4) .
O1W H1WB 0.85(4) .
N1 C12 1.376(3) .
N1 C5 1.380(3) .
N2 C3 1.375(3) .
N2 C14 1.384(3) 2_766
C3 N4 1.333(3) .
C3 C20 1.450(4) 2_766
N4 C5 1.321(3) .
C5 C6 1.456(3) .
C6 C11 1.388(4) .
C6 C7 1.400(4) .
C7 C8 1.389(4) .
C7 H7 0.9500 .
C8 C9 1.397(5) .
C8 H8 0.9500 .
C9 C10 1.386(4) .
C9 H9 0.9500 .
C10 C11 1.395(3) .
C10 H10 0.9500 .
C11 C12 1.449(3) .
C12 N13 1.329(4) .
N13 C14 1.322(3) .
C14 C15 1.434(4) .
C15 C16 1.398(4) .
C15 C20 1.406(4) .
C16 C17 1.381(4) .
C16 H16 0.9500 .
C17 C18 1.398(5) .
C17 H17 0.9500 .
C18 C19 1.388(4) .
C18 H18 0.9500 .
C19 C20 1.391(4) .
C19 H19 0.9500 .
C1A N1A 1.163(5) .
C1A C3A 1.420(5) .
C2A N2A 1.164(5) .
C2A C3A 1.416(5) .
C3A C4A 1.409(5) .
C4A C6A 1.407(5) 2_577
C4A C5A 1.415(5) .
C5A F5A 1.341(4) .
C5A C6A 1.358(5) .
C6A F6A 1.350(4) .
C100 O107 1.243(4) .
C100 N105 1.357(4) .
C100 N101 1.358(4) .
N105 C104 1.449(4) .
N105 C106 1.453(5) .
C104 C103 1.501(6) .
C104 H10A 0.9900 .
C104 H10B 0.9900 .
C103 C102 1.497(6) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
C102 N101 1.459(4) .
C102 H10E 0.9900 .
C102 H10F 0.9900 .
N101 C108 1.440(5) .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C106 H10J 0.9800 .
C106 H10K 0.9800 .
C106 H10L 0.9800 .
C200 O207 1.237(4) .
C200 N205 1.353(4) .
C200 N201 1.356(4) .
N201 C208 1.440(4) .
N201 C202 1.463(9) .
N201 C212 1.51(2) .
C202 C203 1.507(11) .
C202 H20A 0.9900 .
C202 H20B 0.9900 .
C203 C204 1.532(16) .
C203 H20C 0.9900 .
C203 H20D 0.9900 .
C204 N205 1.43(3) .
C204 H20E 0.9900 .
C204 H20F 0.9900 .
C212 C213 1.50(3) .
C212 H21A 0.9900 .
C212 H21B 0.9900 .
C213 C214 1.41(6) .
C213 H21C 0.9900 .
C213 H21D 0.9900 .
C214 N205 1.53(7) .
C214 H21E 0.9900 .
C214 H21F 0.9900 .
N205 C206 1.453(4) .
C206 H20G 0.9800 .
C206 H20H 0.9800 .
C206 H20I 0.9800 .
C208 H20J 0.9800 .
C208 H20K 0.9800 .
C208 H20L 0.9800 .
