#------------------------------------------------------------------------------
#$Date: 2021-07-02 12:50:18 +0300 (Fri, 02 Jul 2021) $
#$Revision: 266906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/38/1563893.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_1563893
loop_
_publ_author_name
'Tarushi, Alketa'
'Zampakou, Marianthi'
'Perontsis, Spyros'
'Lafazanis, Konstantinos'
'Pantazaki, Anastasia A.'
'Hatzidimitriou, Antonios G.'
'Geromichalos, George D.'
'Psomas, George'
_publ_section_title
;
 Manganese(II) complexes of tolfenamic acid or naproxen in polymeric
 structures or encapsulated in [15-MC-5] manganese(III) metallacrowns:
 Structure and biological activity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              579
_journal_page_last               592
_journal_paper_doi               10.1016/j.ica.2018.09.001
_journal_volume                  483
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         'C93 H73 Cl2 Mn6 N13 O19.50'
_chemical_formula_sum            'C93 H73 Cl2 Mn6 N13 O19.5'
_chemical_formula_weight         2085.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                95.376(5)
_cell_angle_beta                 100.337(4)
_cell_angle_gamma                103.995(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6684(11)
_cell_length_b                   16.8886(14)
_cell_length_c                   21.082(2)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     4597.3(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59672
_diffrn_reflns_theta_full        29.962
_diffrn_reflns_theta_max         31.668
_diffrn_reflns_theta_min         1.673
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         14944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.0010144
_refine_ls_shift/su_mean         0.0000329
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.30 1.49 0.359 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0731
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0632
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                14944
_reflns_number_total             28361
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_scale          0.083179(6)
_cod_data_source_file            ICA-2018-483-579.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        4597.4(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C93 H73 Cl2 Mn6 N13 O19.50'
_cod_database_code               1563893
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mn1 Mn 0.65964(3) 0.66074(3) 0.35567(2) 0.0394 1.0000 Uani . . . . . .
Mn2 Mn 0.40557(3) 0.50532(3) 0.18511(2) 0.0436 1.0000 Uani . . . . . .
Mn3 Mn 0.29392(3) 0.72722(3) 0.11227(2) 0.0423 1.0000 Uani . . . . . .
Mn4 Mn 0.17040(3) 0.70218(3) 0.30312(2) 0.0429 1.0000 Uani . . . . . .
Mn5 Mn 0.49331(3) 0.85547(3) 0.41239(2) 0.0468 1.0000 Uani . . . . . .
Mn6 Mn 0.41408(3) 0.69470(2) 0.270237(18) 0.0340 1.0000 Uani . . . . . .
N1 N 0.59731(15) 0.79849(14) 0.39304(11) 0.0416 1.0000 Uani . . . . . .
N2 N 0.56356(15) 0.57296(14) 0.29147(10) 0.0398 1.0000 Uani . . . . . .
N3 N 0.33110(15) 0.57517(13) 0.13850(10) 0.0398 1.0000 Uani . . . . . .
N4 N 0.29202(15) 0.75862(13) 0.37261(11) 0.0399 1.0000 Uani . . . . . .
N5 N 0.23103(15) 0.74709(13) 0.18897(11) 0.0407 1.0000 Uani . . . . . .
N6 N 0.59296(18) 0.61949(16) 0.44735(12) 0.0517 1.0000 Uani . . . . . .
N7 N 0.05482(16) 0.59958(15) 0.25188(12) 0.0489 1.0000 Uani . . . . . .
N8 N 0.3610(2) 0.72089(17) 0.02817(13) 0.0614 1.0000 Uani . . . . . .
N9 N 0.5346(2) 0.53481(19) 0.12305(14) 0.0692 1.0000 Uani . . . . . .
N10 N 0.44867(17) 0.95656(15) 0.37149(12) 0.0509 1.0000 Uani . . . . . .
N11 N 0.4525(2) 0.98418(16) 0.12363(13) 0.0638 1.0000 Uani . . . . . .
N12 N 0.1455(2) 0.35441(16) 0.26933(14) 0.0656 1.0000 Uani . . . . . .
N13 N 0.73963(18) 0.72197(16) 0.27917(13) 0.0541 1.0000 Uani . . . . . .
O1 O 0.74361(12) 0.75573(11) 0.41561(9) 0.0425 1.0000 Uani . . . . . .
O2 O 0.56372(12) 0.72628(11) 0.34729(8) 0.0376 1.0000 Uani . . . . . .
O3 O 0.59168(14) 0.92696(13) 0.47554(11) 0.0573 1.0000 Uani . . . . . .
O4 O 0.49112(14) 0.44596(11) 0.23370(9) 0.0475 1.0000 Uani . . . . . .
O5 O 0.49136(12) 0.59657(11) 0.24536(8) 0.0381 1.0000 Uani . . . . . .
O6 O 0.75093(13) 0.59415(12) 0.36892(9) 0.0451 1.0000 Uani . . . . . .
O7 O 0.19977(14) 0.60911(11) 0.07475(9) 0.0464 1.0000 Uani . . . . . .
O8 O 0.37249(12) 0.66128(11) 0.15653(8) 0.0391 1.0000 Uani . . . . . .
O9 O 0.32920(15) 0.41355(12) 0.12838(10) 0.0526 1.0000 Uani . . . . . .
O10 O 0.38786(13) 0.83199(12) 0.46741(9) 0.0463 1.0000 Uani . . . . . .
O11 O 0.38763(12) 0.77568(11) 0.35316(9) 0.0415 1.0000 Uani . . . . . .
O12 O 0.09013(13) 0.70544(13) 0.36383(10) 0.0519 1.0000 Uani . . . . . .
O13 O 0.13281(14) 0.79188(12) 0.25167(10) 0.0495 1.0000 Uani . . . . . .
O14 O 0.24761(12) 0.69854(11) 0.23798(8) 0.0388 1.0000 Uani . . . . . .
O15 O 0.21069(15) 0.78546(13) 0.06832(9) 0.0534 1.0000 Uani . . . . . .
O16 O 0.29402(14) 0.47928(12) 0.25150(9) 0.0489 1.0000 Uani . . . . . .
O17 O 0.31828(13) 0.59967(11) 0.31126(9) 0.0437 1.0000 Uani . . . . . .
O18 O 0.42423(14) 0.83176(11) 0.14785(9) 0.0480 1.0000 Uani . . . . . .
O19 O 0.48305(13) 0.81422(11) 0.24800(9) 0.0426 1.0000 Uani . . . . . .
O20 O 0.3512(4) 0.2819(3) 0.2494(3) 0.0968 0.5000 Uani . . . . . .
C1 C 0.69381(18) 0.80942(17) 0.42638(13) 0.0420 1.0000 Uani . . . . . .
C2 C 0.74386(19) 0.88193(17) 0.47439(14) 0.0455 1.0000 Uani . . . . . .
C3 C 0.6920(2) 0.93737(18) 0.49632(15) 0.0488 1.0000 Uani . . . . . .
C4 C 0.7449(2) 1.00623(19) 0.54278(16) 0.0554 1.0000 Uani . . . . . .
C5 C 0.8494(2) 1.0192(2) 0.56723(16) 0.0600 1.0000 Uani . . . . . .
C6 C 0.9016(2) 0.9654(2) 0.54492(17) 0.0647 1.0000 Uani . . . . . .
C7 C 0.8496(2) 0.8964(2) 0.49912(16) 0.0573 1.0000 Uani . . . . . .
C8 C 0.5610(2) 0.49559(17) 0.27902(13) 0.0433 1.0000 Uani . . . . . .
C9 C 0.6388(2) 0.46223(18) 0.31916(14) 0.0463 1.0000 Uani . . . . . .
C10 C 0.7275(2) 0.51364(18) 0.36101(13) 0.0451 1.0000 Uani . . . . . .
C11 C 0.7951(2) 0.47456(19) 0.39632(15) 0.0518 1.0000 Uani . . . . . .
C12 C 0.7762(2) 0.3912(2) 0.39015(16) 0.0587 1.0000 Uani . . . . . .
C13 C 0.6891(2) 0.3406(2) 0.34732(16) 0.0603 1.0000 Uani . . . . . .
C14 C 0.6205(2) 0.37558(19) 0.31222(15) 0.0554 1.0000 Uani . . . . . .
C15 C 0.24433(19) 0.55335(17) 0.09697(13) 0.0418 1.0000 Uani . . . . . .
C16 C 0.1926(2) 0.46522(17) 0.07379(14) 0.0465 1.0000 Uani . . . . . .
C17 C 0.2355(2) 0.40186(18) 0.09064(14) 0.0511 1.0000 Uani . . . . . .
C18 C 0.1808(3) 0.3226(2) 0.06411(17) 0.0644 1.0000 Uani . . . . . .
C19 C 0.0859(3) 0.3032(2) 0.02310(18) 0.0706 1.0000 Uani . . . . . .
C20 C 0.0432(2) 0.3674(2) 0.00482(17) 0.0657 1.0000 Uani . . . . . .
C21 C 0.0977(2) 0.44683(19) 0.03042(16) 0.0560 1.0000 Uani . . . . . .
C22 C 0.29951(18) 0.78892(16) 0.43278(14) 0.0416 1.0000 Uani . . . . . .
C23 C 0.20755(19) 0.77616(17) 0.46186(13) 0.0427 1.0000 Uani . . . . . .
C24 C 0.1075(2) 0.73479(18) 0.42552(14) 0.0454 1.0000 Uani . . . . . .
C25 C 0.0246(2) 0.72674(18) 0.45653(14) 0.0493 1.0000 Uani . . . . . .
C26 C 0.0385(2) 0.75678(19) 0.51981(15) 0.0525 1.0000 Uani . . . . . .
C27 C 0.1349(2) 0.79706(19) 0.55603(15) 0.0528 1.0000 Uani . . . . . .
C28 C 0.2186(2) 0.80572(18) 0.52685(14) 0.0494 1.0000 Uani . . . . . .
C29 C 0.1696(2) 0.79277(18) 0.20070(15) 0.0465 1.0000 Uani . . . . . .
C30 C 0.1429(2) 0.84716(19) 0.15243(16) 0.0526 1.0000 Uani . . . . . .
C31 C 0.1644(2) 0.83904(19) 0.09149(16) 0.0550 1.0000 Uani . . . . . .
C32 C 0.1310(2) 0.8909(2) 0.04701(17) 0.0626 1.0000 Uani . . . . . .
C33 C 0.0820(3) 0.9476(2) 0.0669(2) 0.0707 1.0000 Uani . . . . . .
C34 C 0.0659(3) 0.9584(2) 0.1278(2) 0.0725 1.0000 Uani . . . . . .
C35 C 0.0964(2) 0.9063(2) 0.17160(18) 0.0629 1.0000 Uani . . . . . .
C36 C 0.2771(2) 0.52399(17) 0.29630(13) 0.0421 1.0000 Uani . . . . . .
C37 C 0.2019(2) 0.48687(17) 0.33631(14) 0.0458 1.0000 Uani . . . . . .
C38 C 0.1934(2) 0.53638(19) 0.39066(14) 0.0498 1.0000 Uani . . . . . .
C39 C 0.1247(2) 0.5109(2) 0.42822(16) 0.0556 1.0000 Uani . . . . . .
C40 C 0.0614(2) 0.4335(2) 0.41246(17) 0.0605 1.0000 Uani . . . . . .
C41 C 0.0662(2) 0.3805(2) 0.35987(17) 0.0612 1.0000 Uani . . . . . .
C42 C 0.1379(2) 0.40672(19) 0.32033(16) 0.0537 1.0000 Uani . . . . . .
C43 C 0.0703(3) 0.2787(2) 0.2411(2) 0.0742 1.0000 Uani . . . . . .
C44 C 0.0685(3) 0.2094(2) 0.2729(2) 0.0813 1.0000 Uani . . . . . .
C45 C -0.0086(4) 0.1381(3) 0.2445(3) 0.0944 1.0000 Uani . . . . . .
C46 C -0.0809(4) 0.1349(3) 0.1887(3) 0.1029 1.0000 Uani . . . . . .
C47 C -0.0740(4) 0.2032(3) 0.1572(2) 0.1029 1.0000 Uani . . . . . .
C48 C 0.0002(3) 0.2772(3) 0.1842(2) 0.0856 1.0000 Uani . . . . . .
C49 C 0.4803(2) 0.85750(17) 0.20461(13) 0.0437 1.0000 Uani . . . . . .
C50 C 0.5449(2) 0.94363(18) 0.21794(14) 0.0501 1.0000 Uani . . . . . .
C51 C 0.6259(2) 0.9659(2) 0.27393(15) 0.0574 1.0000 Uani . . . . . .
C52 C 0.6884(3) 1.0439(2) 0.29044(18) 0.0688 1.0000 Uani . . . . . .
C53 C 0.6725(3) 1.1008(2) 0.25061(18) 0.0714 1.0000 Uani . . . . . .
C54 C 0.5955(3) 1.0835(2) 0.19715(18) 0.0676 1.0000 Uani . . . . . .
C55 C 0.5277(3) 1.00396(19) 0.17858(16) 0.0588 1.0000 Uani . . . . . .
C56 C 0.3942(3) 1.0358(2) 0.09470(17) 0.0632 1.0000 Uani . . . . . .
C57 C 0.3528(3) 1.0158(2) 0.02875(17) 0.0636 1.0000 Uani . . . . . .
C58 C 0.2914(3) 1.0679(2) 0.00343(18) 0.0735 1.0000 Uani . . . . . .
C59 C 0.2722(3) 1.1294(2) 0.04050(19) 0.0770 1.0000 Uani . . . . . .
C60 C 0.3144(3) 1.1475(2) 0.10455(19) 0.0726 1.0000 Uani . . . . . .
C61 C 0.3758(3) 1.0999(2) 0.13275(18) 0.0695 1.0000 Uani . . . . . .
C62 C 0.7033(3) 0.7767(2) 0.2470(2) 0.0778 1.0000 Uani . . . . . .
C63 C 0.7506(3) 0.8229(3) 0.2046(2) 0.0885 1.0000 Uani . . . . . .
C64 C 0.8463(3) 0.8157(3) 0.1982(2) 0.0858 1.0000 Uani . . . . . .
C65 C 0.8877(3) 0.7630(3) 0.2329(2) 0.0876 1.0000 Uani . . . . . .
C66 C 0.8333(3) 0.7180(2) 0.27342(19) 0.0743 1.0000 Uani . . . . . .
C67 C 0.5010(2) 0.6211(2) 0.45480(16) 0.0616 1.0000 Uani . . . . . .
C68 C 0.4704(3) 0.6182(2) 0.51164(17) 0.0737 1.0000 Uani . . . . . .
C69 C 0.5355(3) 0.6106(2) 0.56394(18) 0.0757 1.0000 Uani . . . . . .
C70 C 0.6315(3) 0.6070(2) 0.55807(17) 0.0732 1.0000 Uani . . . . . .
C71 C 0.6588(3) 0.6120(2) 0.49926(16) 0.0615 1.0000 Uani . . . . . .
C72 C -0.0195(2) 0.5587(2) 0.27977(16) 0.0593 1.0000 Uani . . . . . .
C73 C -0.0987(3) 0.4912(2) 0.24758(17) 0.0709 1.0000 Uani . . . . . .
C74 C -0.1038(3) 0.4669(3) 0.18268(19) 0.0874 1.0000 Uani . . . . . .
C75 C -0.0257(3) 0.5050(3) 0.1532(2) 0.0914 1.0000 Uani . . . . . .
C76 C 0.0500(3) 0.5716(2) 0.19036(17) 0.0708 1.0000 Uani . . . . . .
C77 C 0.3054(3) 0.7135(2) -0.03010(18) 0.0784 1.0000 Uani . . . . . .
C78 C 0.3437(4) 0.7130(3) -0.0865(2) 0.0933 1.0000 Uani . . . . . .
C79 C 0.4460(4) 0.7213(3) -0.0785(2) 0.0969 1.0000 Uani . . . . . .
C80 C 0.5049(4) 0.7298(3) -0.0211(2) 0.0953 1.0000 Uani . . . . . .
C81 C 0.4601(3) 0.7299(2) 0.03349(19) 0.0779 1.0000 Uani . . . . . .
C82 C 0.5488(3) 0.4775(3) 0.0817(2) 0.0815 1.0000 Uani . . . . . .
C83 C 0.6328(3) 0.4957(3) 0.0505(2) 0.0860 1.0000 Uani . . . . . .
C84 C 0.7017(3) 0.5721(3) 0.0608(2) 0.0913 1.0000 Uani . . . . . .
C85 C 0.6851(3) 0.6344(3) 0.1014(2) 0.0887 1.0000 Uani . . . . . .
C86 C 0.5998(3) 0.6102(3) 0.1302(2) 0.0820 1.0000 Uani . . . . . .
C87 C 0.3738(2) 0.9453(2) 0.31840(16) 0.0561 1.0000 Uani . . . . . .
C88 C 0.3416(3) 1.0095(2) 0.29193(17) 0.0640 1.0000 Uani . . . . . .
C89 C 0.3889(3) 1.0890(2) 0.32311(18) 0.0683 1.0000 Uani . . . . . .
C90 C 0.4652(3) 1.1033(2) 0.37865(18) 0.0675 1.0000 Uani . . . . . .
C91 C 0.4928(2) 1.0346(2) 0.39979(17) 0.0584 1.0000 Uani . . . . . .
C92 C 0.1409(3) 0.2087(3) 0.3316(2) 0.0938 1.0000 Uani . . . . . .
C93 C 0.3697(3) 0.9466(2) -0.01111(17) 0.0703 1.0000 Uani . . . . . .
Cl1 Cl -0.02836(11) 0.05081(7) 0.27931(8) 0.1206 1.0000 Uani . . . . . .
Cl2 Cl 0.23664(10) 1.04779(7) -0.07914(5) 0.1018 1.0000 Uani . . . . . .
H41 H 0.7099 1.0424 0.5572 0.0667 1.0000 Uiso R . . . . .
H51 H 0.8838 1.0640 0.5988 0.0729 1.0000 Uiso R . . . . .
H61 H 0.9719 0.9748 0.5610 0.0782 1.0000 Uiso R . . . . .
H71 H 0.8841 0.8600 0.4849 0.0690 1.0000 Uiso R . . . . .
H111 H 0.4339 0.9343 0.1063 0.0767 1.0000 Uiso R . . . . .
H121 H 0.1981 0.3686 0.2519 0.0789 1.0000 Uiso R . . . . .
H131 H 0.6754 0.2832 0.3419 0.0727 1.0000 Uiso R . . . . .
H141 H 0.5634 0.3420 0.2840 0.0667 1.0000 Uiso R . . . . .
H181 H 0.2100 0.2797 0.0741 0.0781 1.0000 Uiso R . . . . .
H191 H 0.0505 0.2488 0.0073 0.0848 1.0000 Uiso R . . . . .
H201 H -0.0202 0.3561 -0.0236 0.0791 1.0000 Uiso R . . . . .
H202 H 0.3454 0.3121 0.2215 0.1133 0.5000 Uiso R . . . . .
H211 H 0.0713 0.4865 0.0200 0.0672 1.0000 Uiso R . . . . .
H251 H -0.0410 0.7013 0.4328 0.0591 1.0000 Uiso R . . . . .
H261 H -0.0181 0.7506 0.5394 0.0625 1.0000 Uiso R . . . . .
H271 H 0.1440 0.8191 0.5991 0.0629 1.0000 Uiso R . . . . .
H281 H 0.2843 0.8322 0.5510 0.0586 1.0000 Uiso R . . . . .
H321 H 0.1417 0.8849 0.0049 0.0747 1.0000 Uiso R . . . . .
H331 H 0.0599 0.9796 0.0375 0.0847 1.0000 Uiso R . . . . .
H341 H 0.0367 0.9998 0.1407 0.0874 1.0000 Uiso R . . . . .
H351 H 0.0841 0.9120 0.2147 0.0758 1.0000 Uiso R . . . . .
H381 H 0.2376 0.5889 0.4022 0.0599 1.0000 Uiso R . . . . .
H391 H 0.1209 0.5446 0.4639 0.0673 1.0000 Uiso R . . . . .
H401 H 0.0151 0.4154 0.4376 0.0727 1.0000 Uiso R . . . . .
H411 H 0.0219 0.3284 0.3501 0.0727 1.0000 Uiso R . . . . .
H461 H -0.1348 0.0877 0.1724 0.1240 1.0000 Uiso R . . . . .
H471 H -0.1195 0.1995 0.1172 0.1243 1.0000 Uiso R . . . . .
H481 H 0.0020 0.3257 0.1649 0.1036 1.0000 Uiso R . . . . .
H511 H 0.6369 0.9257 0.2996 0.0693 1.0000 Uiso R . . . . .
H521 H 0.7418 1.0575 0.3276 0.0827 1.0000 Uiso R . . . . .
H531 H 0.7174 1.1542 0.2610 0.0863 1.0000 Uiso R . . . . .
H541 H 0.5861 1.1253 0.1720 0.0814 1.0000 Uiso R . . . . .
H591 H 0.2293 1.1599 0.0215 0.0925 1.0000 Uiso R . . . . .
H601 H 0.3042 1.1922 0.1302 0.0886 1.0000 Uiso R . . . . .
H611 H 0.4036 1.1124 0.1783 0.0841 1.0000 Uiso R . . . . .
H621 H 0.6403 0.7851 0.2541 0.0943 1.0000 Uiso R . . . . .
H631 H 0.7180 0.8579 0.1817 0.1071 1.0000 Uiso R . . . . .
H641 H 0.8825 0.8456 0.1709 0.1033 1.0000 Uiso R . . . . .
H651 H 0.9513 0.7560 0.2288 0.1051 1.0000 Uiso R . . . . .
H661 H 0.8638 0.6840 0.2979 0.0899 1.0000 Uiso R . . . . .
H671 H 0.4545 0.6239 0.4177 0.0742 1.0000 Uiso R . . . . .
H681 H 0.4052 0.6227 0.5154 0.0881 1.0000 Uiso R . . . . .
H691 H 0.5156 0.6077 0.6034 0.0908 1.0000 Uiso R . . . . .
H701 H 0.6784 0.6015 0.5943 0.0881 1.0000 Uiso R . . . . .
H711 H 0.7254 0.6103 0.4960 0.0742 1.0000 Uiso R . . . . .
H721 H -0.0173 0.5775 0.3228 0.0711 1.0000 Uiso R . . . . .
H731 H -0.1478 0.4636 0.2688 0.0851 1.0000 Uiso R . . . . .
H741 H -0.1594 0.4248 0.1585 0.1060 1.0000 Uiso R . . . . .
H751 H -0.0240 0.4878 0.1108 0.1098 1.0000 Uiso R . . . . .
H761 H 0.1026 0.5973 0.1711 0.0847 1.0000 Uiso R . . . . .
H771 H 0.2354 0.7082 -0.0335 0.0940 1.0000 Uiso R . . . . .
H781 H 0.3006 0.7068 -0.1270 0.1121 1.0000 Uiso R . . . . .
H791 H 0.4756 0.7220 -0.1153 0.1173 1.0000 Uiso R . . . . .
H801 H 0.5742 0.7341 -0.0166 0.1150 1.0000 Uiso R . . . . .
H811 H 0.5020 0.7355 0.0746 0.0936 1.0000 Uiso R . . . . .
H821 H 0.4981 0.4248 0.0716 0.1165 1.0000 Uiso R . . . . .
H831 H 0.6398 0.4541 0.0194 0.1224 1.0000 Uiso R . . . . .
H841 H 0.7637 0.5805 0.0455 0.0988 1.0000 Uiso R . . . . .
H851 H 0.7263 0.6905 0.1065 0.1083 1.0000 Uiso R . . . . .
H861 H 0.5843 0.6539 0.1551 0.0993 1.0000 Uiso R . . . . .
H871 H 0.3427 0.8925 0.2981 0.0669 1.0000 Uiso R . . . . .
H881 H 0.2913 0.9992 0.2546 0.0770 1.0000 Uiso R . . . . .
H891 H 0.3689 1.1329 0.3067 0.0822 1.0000 Uiso R . . . . .
H901 H 0.4965 1.1562 0.4003 0.0808 1.0000 Uiso R . . . . .
H911 H 0.5462 1.0440 0.4363 0.0702 1.0000 Uiso R . . . . .
H921 H 0.1466 0.1526 0.3329 0.1423 1.0000 Uiso R . . . . .
H922 H 0.2082 0.2450 0.3301 0.1421 1.0000 Uiso R . . . . .
H923 H 0.1171 0.2281 0.3697 0.1424 1.0000 Uiso R . . . . .
H931 H 0.3614 0.9572 -0.0546 0.1053 1.0000 Uiso R . . . . .
H932 H 0.3198 0.8963 -0.0080 0.1052 1.0000 Uiso R . . . . .
H933 H 0.4375 0.9422 0.0033 0.1054 1.0000 Uiso R . . . . .
H934 H 0.3970 0.3222 0.2716 0.1133 0.5000 Uiso R . . . . .
H935 H 0.8535 0.5068 0.4256 0.0622 1.0000 Uiso R . . . . .
H936 H 0.8230 0.3670 0.4136 0.0715 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Mn1 . N6 . 96.46(9) yes
N2 . Mn1 . N13 . 93.50(9) yes
N6 . Mn1 . N13 . 169.79(9) yes
N2 . Mn1 . O1 . 172.99(8) yes
N6 . Mn1 . O1 . 84.64(8) yes
N13 . Mn1 . O1 . 85.20(9) yes
N2 . Mn1 . O2 . 90.66(8) yes
N6 . Mn1 . O2 . 85.95(8) yes
N13 . Mn1 . O2 . 91.70(8) yes
O1 . Mn1 . O2 . 82.50(7) yes
N2 . Mn1 . O6 . 89.91(8) yes
N6 . Mn1 . O6 . 90.21(8) yes
N13 . Mn1 . O6 . 92.06(8) yes
O1 . Mn1 . O6 . 97.02(8) yes
O2 . Mn1 . O6 . 176.15(8) yes
N3 . Mn2 . N9 . 90.50(10) yes
N3 . Mn2 . O4 . 174.18(9) yes
N9 . Mn2 . O4 . 86.37(10) yes
N3 . Mn2 . O5 . 92.14(8) yes
N9 . Mn2 . O5 . 85.15(9) yes
O4 . Mn2 . O5 . 82.71(7) yes
N3 . Mn2 . O9 . 91.40(9) yes
N9 . Mn2 . O9 . 93.47(10) yes
O4 . Mn2 . O9 . 93.69(8) yes
O5 . Mn2 . O9 . 176.22(8) yes
N3 . Mn2 . O16 . 92.92(8) yes
N9 . Mn2 . O16 . 175.12(9) yes
O4 . Mn2 . O16 . 89.91(8) yes
O5 . Mn2 . O16 . 91.24(7) yes
O9 . Mn2 . O16 . 89.92(9) yes
N5 . Mn3 . N8 . 173.03(10) yes
N5 . Mn3 . O7 . 97.90(8) yes
N8 . Mn3 . O7 . 87.10(9) yes
N5 . Mn3 . O8 . 92.02(8) yes
N8 . Mn3 . O8 . 93.67(9) yes
O7 . Mn3 . O8 . 79.45(7) yes
N5 . Mn3 . O15 . 87.32(9) yes
N8 . Mn3 . O15 . 87.24(10) yes
O7 . Mn3 . O15 . 97.16(8) yes
O8 . Mn3 . O15 . 176.44(8) yes
N5 . Mn3 . O18 . 92.61(8) yes
N8 . Mn3 . O18 . 83.59(9) yes
O7 . Mn3 . O18 . 163.80(8) yes
O8 . Mn3 . O18 . 87.93(7) yes
O15 . Mn3 . O18 . 95.60(8) yes
N4 . Mn4 . N7 . 154.19(9) yes
N4 . Mn4 . O12 . 88.12(8) yes
N7 . Mn4 . O12 . 87.31(9) yes
N4 . Mn4 . O13 . 106.32(9) yes
N7 . Mn4 . O13 . 99.49(9) yes
O12 . Mn4 . O13 . 99.23(9) yes
N4 . Mn4 . O14 . 94.18(8) yes
N7 . Mn4 . O14 . 91.05(9) yes
O12 . Mn4 . O14 . 177.49(8) yes
O13 . Mn4 . O14 . 79.15(7) yes
N1 . Mn5 . N10 . 129.87(9) yes
N1 . Mn5 . O3 . 89.53(9) yes
N10 . Mn5 . O3 . 90.67(10) yes
N1 . Mn5 . O10 . 132.17(9) yes
N10 . Mn5 . O10 . 97.69(9) yes
O3 . Mn5 . O10 . 95.36(9) yes
N1 . Mn5 . O11 . 91.10(8) yes
N10 . Mn5 . O11 . 93.03(9) yes
O3 . Mn5 . O11 . 174.61(10) yes
O10 . Mn5 . O11 . 80.26(7) yes
O2 . Mn6 . O5 . 75.63(6) yes
O2 . Mn6 . O8 . 134.50(6) yes
O5 . Mn6 . O8 . 73.29(6) yes
O2 . Mn6 . O11 . 74.59(6) yes
O5 . Mn6 . O11 . 144.05(6) yes
O8 . Mn6 . O11 . 142.65(6) yes
O2 . Mn6 . O14 . 150.57(6) yes
O5 . Mn6 . O14 . 129.95(6) yes
O8 . Mn6 . O14 . 73.47(6) yes
O11 . Mn6 . O14 . 76.14(6) yes
O2 . Mn6 . O17 . 100.49(6) yes
O5 . Mn6 . O17 . 84.36(7) yes
O8 . Mn6 . O17 . 108.53(7) yes
O11 . Mn6 . O17 . 81.73(7) yes
O14 . Mn6 . O17 . 72.13(6) yes
O2 . Mn6 . O19 . 81.36(6) yes
O5 . Mn6 . O19 . 115.09(7) yes
O8 . Mn6 . O19 . 82.67(7) yes
O11 . Mn6 . O19 . 79.65(7) yes
O14 . Mn6 . O19 . 96.41(6) yes
O17 . Mn6 . O19 . 160.06(7) yes
Mn5 . N1 . O2 . 118.00(13) yes
Mn5 . N1 . C1 . 128.32(19) yes
O2 . N1 . C1 . 112.3(2) yes
Mn1 . N2 . O5 . 116.76(15) yes
Mn1 . N2 . C8 . 130.31(17) yes
O5 . N2 . C8 . 112.5(2) yes
Mn2 . N3 . O8 . 116.23(13) yes
Mn2 . N3 . C15 . 128.55(19) yes
O8 . N3 . C15 . 115.0(2) yes
Mn4 . N4 . O11 . 115.56(15) yes
Mn4 . N4 . C22 . 131.34(17) yes
O11 . N4 . C22 . 112.87(19) yes
Mn3 . N5 . O14 . 115.33(15) yes
Mn3 . N5 . C29 . 132.40(19) yes
O14 . N5 . C29 . 112.0(2) yes
Mn1 . N6 . C67 . 123.2(2) yes
Mn1 . N6 . C71 . 117.9(2) yes
C67 . N6 . C71 . 117.2(3) yes
Mn4 . N7 . C72 . 121.6(2) yes
Mn4 . N7 . C76 . 122.3(2) yes
C72 . N7 . C76 . 116.2(3) yes
Mn3 . N8 . C77 . 120.9(3) yes
Mn3 . N8 . C81 . 121.5(2) yes
C77 . N8 . C81 . 117.4(3) yes
Mn2 . N9 . C82 . 121.7(3) yes
Mn2 . N9 . C86 . 121.7(2) yes
C82 . N9 . C86 . 116.6(3) yes
Mn5 . N10 . C87 . 122.4(2) yes
Mn5 . N10 . C91 . 121.0(2) yes
C87 . N10 . C91 . 116.6(3) yes
C55 . N11 . C56 . 127.8(3) yes
C55 . N11 . H111 . 116.6 no
C56 . N11 . H111 . 115.4 no
C42 . N12 . C43 . 124.7(3) yes
C42 . N12 . H121 . 117.8 no
C43 . N12 . H121 . 117.4 no
Mn1 . N13 . C62 . 121.1(2) yes
Mn1 . N13 . C66 . 122.2(2) yes
C62 . N13 . C66 . 115.4(3) yes
Mn1 . O1 . C1 . 112.32(15) yes
Mn6 . O2 . N1 . 123.46(12) yes
Mn6 . O2 . Mn1 . 124.54(9) yes
N1 . O2 . Mn1 . 111.98(12) yes
Mn5 . O3 . C3 . 134.06(19) yes
Mn2 . O4 . C8 . 110.71(16) yes
Mn6 . O5 . N2 . 123.14(13) yes
Mn6 . O5 . Mn2 . 114.54(7) yes
N2 . O5 . Mn2 . 111.94(13) yes
Mn1 . O6 . C10 . 127.11(16) yes
Mn3 . O7 . C15 . 109.94(15) yes
N3 . O8 . Mn6 . 110.26(12) yes
N3 . O8 . Mn3 . 114.80(12) yes
Mn6 . O8 . Mn3 . 114.57(8) yes
Mn2 . O9 . C17 . 127.84(18) yes
Mn5 . O10 . C22 . 110.99(17) yes
Mn6 . O11 . N4 . 120.92(13) yes
Mn6 . O11 . Mn5 . 124.24(8) yes
N4 . O11 . Mn5 . 113.68(14) yes
Mn4 . O12 . C24 . 135.02(17) yes
Mn4 . O13 . C29 . 110.28(17) yes
Mn6 . O14 . N5 . 114.83(12) yes
Mn6 . O14 . Mn4 . 117.12(8) yes
N5 . O14 . Mn4 . 116.06(13) yes
Mn3 . O15 . C31 . 129.95(19) yes
Mn2 . O16 . C36 . 131.63(18) yes
Mn6 . O17 . C36 . 136.45(18) yes
Mn3 . O18 . C49 . 131.28(17) yes
Mn6 . O19 . C49 . 142.31(18) yes
H202 . O20 . H934 . 86.2 no
N1 . C1 . O1 . 120.0(2) yes
N1 . C1 . C2 . 120.8(2) yes
O1 . C1 . C2 . 119.2(2) yes
C1 . C2 . C3 . 123.4(2) yes
C1 . C2 . C7 . 117.5(3) yes
C3 . C2 . C7 . 119.1(3) yes
C2 . C3 . O3 . 122.3(3) yes
C2 . C3 . C4 . 120.6(2) yes
O3 . C3 . C4 . 117.1(3) yes
C3 . C4 . C5 . 119.6(3) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 120.2(3) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 120.3 no
C5 . C6 . C7 . 120.7(3) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.5 no
C2 . C7 . C6 . 119.9(3) yes
C2 . C7 . H71 . 119.4 no
C6 . C7 . H71 . 120.7 no
N2 . C8 . O4 . 121.8(2) yes
N2 . C8 . C9 . 119.5(2) yes
O4 . C8 . C9 . 118.7(2) yes
C8 . C9 . C10 . 122.2(2) yes
C8 . C9 . C14 . 116.9(3) yes
C10 . C9 . C14 . 120.9(2) yes
C9 . C10 . O6 . 124.5(2) yes
C9 . C10 . C11 . 116.7(3) yes
O6 . C10 . C11 . 118.7(3) yes
C10 . C11 . C12 . 122.0(3) yes
C10 . C11 . H935 . 118.9 no
C12 . C11 . H935 . 119.0 no
C11 . C12 . C13 . 120.9(3) yes
C11 . C12 . H936 . 120.2 no
C13 . C12 . H936 . 118.9 no
C12 . C13 . C14 . 119.4(3) yes
C12 . C13 . H131 . 122.2 no
C14 . C13 . H131 . 118.5 no
C9 . C14 . C13 . 120.0(3) yes
C9 . C14 . H141 . 120.9 no
C13 . C14 . H141 . 119.1 no
O7 . C15 . N3 . 120.7(2) yes
O7 . C15 . C16 . 118.7(2) yes
N3 . C15 . C16 . 120.6(2) yes
C15 . C16 . C17 . 123.5(2) yes
C15 . C16 . C21 . 117.0(2) yes
C17 . C16 . C21 . 119.4(3) yes
C16 . C17 . O9 . 123.9(3) yes
C16 . C17 . C18 . 117.8(3) yes
O9 . C17 . C18 . 118.2(3) yes
C17 . C18 . C19 . 123.5(3) yes
C17 . C18 . H181 . 118.4 no
C19 . C18 . H181 . 118.1 no
C18 . C19 . C20 . 118.8(3) yes
C18 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 120.3 no
C19 . C20 . C21 . 118.1(3) yes
C19 . C20 . H201 . 120.6 no
C21 . C20 . H201 . 121.3 no
C16 . C21 . C20 . 122.3(3) yes
C16 . C21 . H211 . 119.1 no
C20 . C21 . H211 . 118.6 no
N4 . C22 . O10 . 120.1(2) yes
N4 . C22 . C23 . 120.5(2) yes
O10 . C22 . C23 . 119.4(2) yes
C22 . C23 . C24 . 122.4(2) yes
C22 . C23 . C28 . 119.2(2) yes
C24 . C23 . C28 . 118.5(2) yes
C23 . C24 . O12 . 122.4(2) yes
C23 . C24 . C25 . 118.6(3) yes
O12 . C24 . C25 . 118.9(2) yes
C24 . C25 . C26 . 121.1(3) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 121.3(3) yes
C25 . C26 . H261 . 119.5 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 119.0(3) yes
C26 . C27 . H271 . 121.1 no
C28 . C27 . H271 . 119.8 no
C23 . C28 . C27 . 121.5(3) yes
C23 . C28 . H281 . 118.7 no
C27 . C28 . H281 . 119.8 no
N5 . C29 . O13 . 121.8(2) yes
N5 . C29 . C30 . 118.6(3) yes
O13 . C29 . C30 . 119.5(3) yes
C29 . C30 . C31 . 121.4(3) yes
C29 . C30 . C35 . 117.3(3) yes
C31 . C30 . C35 . 121.3(3) yes
C30 . C31 . O15 . 126.4(3) yes
C30 . C31 . C32 . 117.7(3) yes
O15 . C31 . C32 . 115.9(3) yes
C31 . C32 . C33 . 119.7(3) yes
C31 . C32 . H321 . 119.5 no
C33 . C32 . H321 . 120.9 no
C32 . C33 . C34 . 122.5(3) yes
C32 . C33 . H331 . 118.5 no
C34 . C33 . H331 . 119.0 no
C33 . C34 . C35 . 118.3(4) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 121.1 no
C34 . C35 . C30 . 120.5(4) yes
C34 . C35 . H351 . 119.7 no
C30 . C35 . H351 . 119.9 no
O17 . C36 . O16 . 124.7(3) yes
O17 . C36 . C37 . 115.9(3) yes
O16 . C36 . C37 . 119.4(2) yes
C36 . C37 . C38 . 118.0(3) yes
C36 . C37 . C42 . 123.3(3) yes
C38 . C37 . C42 . 118.7(3) yes
C37 . C38 . C39 . 123.1(3) yes
C37 . C38 . H381 . 118.6 no
C39 . C38 . H381 . 118.3 no
C38 . C39 . C40 . 118.5(3) yes
C38 . C39 . H391 . 121.3 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 121.8(3) yes
C39 . C40 . H401 . 119.4 no
C41 . C40 . H401 . 118.8 no
C40 . C41 . C42 . 120.1(3) yes
C40 . C41 . H411 . 119.9 no
C42 . C41 . H411 . 120.0 no
C41 . C42 . C37 . 117.9(3) yes
C41 . C42 . N12 . 120.8(3) yes
C37 . C42 . N12 . 121.3(3) yes
N12 . C43 . C44 . 118.7(4) yes
N12 . C43 . C48 . 118.9(4) yes
C44 . C43 . C48 . 122.4(4) yes
C43 . C44 . C45 . 116.3(4) yes
C43 . C44 . C92 . 123.8(4) yes
C45 . C44 . C92 . 119.9(4) yes
C44 . C45 . C46 . 122.8(5) yes
C44 . C45 . Cl1 . 122.8(4) yes
C46 . C45 . Cl1 . 114.2(4) yes
C45 . C46 . C47 . 119.2(4) yes
C45 . C46 . H461 . 121.2 no
C47 . C46 . H461 . 119.5 no
C46 . C47 . C48 . 120.4(5) yes
C46 . C47 . H471 . 119.1 no
C48 . C47 . H471 . 120.5 no
C47 . C48 . C43 . 118.6(4) yes
C47 . C48 . H481 . 121.2 no
C43 . C48 . H481 . 120.1 no
O18 . C49 . O19 . 122.9(3) yes
O18 . C49 . C50 . 117.9(2) yes
O19 . C49 . C50 . 119.2(2) yes
C49 . C50 . C51 . 117.7(3) yes
C49 . C50 . C55 . 123.0(3) yes
C51 . C50 . C55 . 119.3(3) yes
C50 . C51 . C52 . 121.7(3) yes
C50 . C51 . H511 . 118.7 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 118.1(3) yes
C51 . C52 . H521 . 120.5 no
C53 . C52 . H521 . 121.3 no
C52 . C53 . C54 . 122.8(3) yes
C52 . C53 . H531 . 118.2 no
C54 . C53 . H531 . 119.0 no
C53 . C54 . C55 . 121.3(3) yes
C53 . C54 . H541 . 119.8 no
C55 . C54 . H541 . 119.0 no
C50 . C55 . C54 . 116.8(3) yes
C50 . C55 . N11 . 120.8(3) yes
C54 . C55 . N11 . 122.3(3) yes
N11 . C56 . C57 . 117.0(3) yes
N11 . C56 . C61 . 120.5(3) yes
C57 . C56 . C61 . 122.4(3) yes
C56 . C57 . C58 . 114.1(3) yes
C56 . C57 . C93 . 122.5(3) yes
C58 . C57 . C93 . 123.4(3) yes
C57 . C58 . C59 . 123.5(3) yes
C57 . C58 . Cl2 . 117.4(3) yes
C59 . C58 . Cl2 . 119.0(3) yes
C58 . C59 . C60 . 120.8(3) yes
C58 . C59 . H591 . 119.7 no
C60 . C59 . H591 . 119.6 no
C59 . C60 . C61 . 119.1(4) yes
C59 . C60 . H601 . 121.1 no
C61 . C60 . H601 . 119.8 no
C60 . C61 . C56 . 120.1(3) yes
C60 . C61 . H611 . 118.3 no
C56 . C61 . H611 . 121.6 no
N13 . C62 . C63 . 125.8(3) yes
N13 . C62 . H621 . 117.2 no
C63 . C62 . H621 . 117.0 no
C62 . C63 . C64 . 117.3(4) yes
C62 . C63 . H631 . 120.6 no
C64 . C63 . H631 . 122.1 no
C63 . C64 . C65 . 118.3(4) yes
C63 . C64 . H641 . 121.5 no
C65 . C64 . H641 . 120.3 no
C64 . C65 . C66 . 120.2(3) yes
C64 . C65 . H651 . 120.1 no
C66 . C65 . H651 . 119.7 no
C65 . C66 . N13 . 122.9(3) yes
C65 . C66 . H661 . 118.9 no
N13 . C66 . H661 . 118.2 no
N6 . C67 . C68 . 124.3(3) yes
N6 . C67 . H671 . 116.5 no
C68 . C67 . H671 . 119.2 no
C67 . C68 . C69 . 119.1(4) yes
C67 . C68 . H681 . 121.5 no
C69 . C68 . H681 . 119.4 no
C68 . C69 . C70 . 118.6(4) yes
C68 . C69 . H691 . 120.4 no
C70 . C69 . H691 . 121.0 no
C69 . C70 . C71 . 119.5(3) yes
C69 . C70 . H701 . 119.8 no
C71 . C70 . H701 . 120.7 no
C70 . C71 . N6 . 121.3(3) yes
C70 . C71 . H711 . 118.7 no
N6 . C71 . H711 . 120.0 no
N7 . C72 . C73 . 123.8(3) yes
N7 . C72 . H721 . 117.3 no
C73 . C72 . H721 . 119.0 no
C72 . C73 . C74 . 118.1(3) yes
C72 . C73 . H731 . 121.4 no
C74 . C73 . H731 . 120.5 no
C73 . C74 . C75 . 119.6(3) yes
C73 . C74 . H741 . 120.4 no
C75 . C74 . H741 . 120.0 no
C74 . C75 . C76 . 117.0(4) yes
C74 . C75 . H751 . 122.0 no
C76 . C75 . H751 . 121.0 no
C75 . C76 . N7 . 125.2(3) yes
C75 . C76 . H761 . 117.6 no
N7 . C76 . H761 . 117.2 no
N8 . C77 . C78 . 124.4(4) yes
N8 . C77 . H771 . 117.0 no
C78 . C77 . H771 . 118.6 no
C77 . C78 . C79 . 115.9(4) yes
C77 . C78 . H781 . 121.1 no
C79 . C78 . H781 . 123.0 no
C78 . C79 . C80 . 121.9(5) yes
C78 . C79 . H791 . 118.9 no
C80 . C79 . H791 . 119.2 no
C79 . C80 . C81 . 118.7(5) yes
C79 . C80 . H801 . 120.7 no
C81 . C80 . H801 . 120.6 no
C80 . C81 . N8 . 121.7(4) yes
C80 . C81 . H811 . 118.8 no
N8 . C81 . H811 . 119.5 no
N9 . C82 . C83 . 119.8(4) yes
N9 . C82 . H821 . 118.2 no
C83 . C82 . H821 . 121.9 no
C82 . C83 . C84 . 122.8(4) yes
C82 . C83 . H831 . 118.3 no
C84 . C83 . H831 . 118.8 no
C83 . C84 . C85 . 118.3(4) yes
C83 . C84 . H841 . 121.3 no
C85 . C84 . H841 . 119.9 no
C84 . C85 . C86 . 114.7(4) yes
C84 . C85 . H851 . 121.8 no
C86 . C85 . H851 . 123.4 no
C85 . C86 . N9 . 127.7(4) yes
C85 . C86 . H861 . 114.9 no
N9 . C86 . H861 . 117.3 no
N10 . C87 . C88 . 123.6(3) yes
N10 . C87 . H871 . 118.2 no
C88 . C87 . H871 . 118.2 no
C87 . C88 . C89 . 117.8(3) yes
C87 . C88 . H881 . 120.8 no
C89 . C88 . H881 . 121.4 no
C88 . C89 . C90 . 120.5(3) yes
C88 . C89 . H891 . 119.7 no
C90 . C89 . H891 . 119.8 no
C89 . C90 . C91 . 116.7(3) yes
C89 . C90 . H901 . 121.1 no
C91 . C90 . H901 . 122.2 no
C90 . C91 . N10 . 124.9(3) yes
C90 . C91 . H911 . 117.1 no
N10 . C91 . H911 . 118.0 no
C44 . C92 . H921 . 108.1 no
C44 . C92 . H922 . 108.5 no
H921 . C92 . H922 . 109.6 no
C44 . C92 . H923 . 110.0 no
H921 . C92 . H923 . 110.7 no
H922 . C92 . H923 . 109.9 no
C57 . C93 . H931 . 108.1 no
C57 . C93 . H932 . 109.4 no
H931 . C93 . H932 . 110.1 no
C57 . C93 . H933 . 109.7 no
H931 . C93 . H933 . 109.1 no
H932 . C93 . H933 . 110.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . N2 . 1.949(2) yes
Mn1 . N6 . 2.373(2) yes
Mn1 . N13 . 2.294(2) yes
Mn1 . O1 . 1.9227(18) yes
Mn1 . O2 . 1.9055(16) yes
Mn1 . O6 . 1.8741(17) yes
Mn2 . N3 . 1.958(2) yes
Mn2 . N9 . 2.366(3) yes
Mn2 . O4 . 1.9368(17) yes
Mn2 . O5 . 1.8942(18) yes
Mn2 . O9 . 1.829(2) yes
Mn2 . O16 . 2.244(2) yes
Mn3 . N5 . 2.001(2) yes
Mn3 . N8 . 2.143(3) yes
Mn3 . O7 . 2.0876(19) yes
Mn3 . O8 . 1.9178(16) yes
Mn3 . O15 . 1.8585(19) yes
Mn3 . O18 . 2.1456(19) yes
Mn4 . N4 . 1.979(2) yes
Mn4 . N7 . 2.092(2) yes
Mn4 . O12 . 1.8344(19) yes
Mn4 . O13 . 2.0541(19) yes
Mn4 . O14 . 1.8812(18) yes
Mn5 . N1 . 1.977(2) yes
Mn5 . N10 . 2.150(3) yes
Mn5 . O3 . 1.8191(19) yes
Mn5 . O10 . 1.9975(19) yes
Mn5 . O11 . 1.8862(18) yes
Mn6 . O2 . 2.2857(16) yes
Mn6 . O5 . 2.2406(17) yes
Mn6 . O8 . 2.3432(18) yes
Mn6 . O11 . 2.2528(18) yes
Mn6 . O14 . 2.2734(15) yes
Mn6 . O17 . 2.1654(18) yes
Mn6 . O19 . 2.1444(18) yes
N1 . O2 . 1.406(3) yes
N1 . C1 . 1.339(3) yes
N2 . O5 . 1.413(2) yes
N2 . C8 . 1.299(3) yes
N3 . O8 . 1.414(3) yes
N3 . C15 . 1.290(3) yes
N4 . O11 . 1.411(2) yes
N4 . C22 . 1.299(3) yes
N5 . O14 . 1.399(2) yes
N5 . C29 . 1.309(3) yes
N6 . C67 . 1.300(4) yes
N6 . C71 . 1.323(4) yes
N7 . C72 . 1.344(4) yes
N7 . C76 . 1.322(4) yes
N8 . C77 . 1.301(4) yes
N8 . C81 . 1.309(4) yes
N9 . C82 . 1.315(4) yes
N9 . C86 . 1.343(5) yes
N10 . C87 . 1.338(4) yes
N10 . C91 . 1.341(4) yes
N11 . C55 . 1.358(4) yes
N11 . C56 . 1.424(4) yes
N11 . H111 . 0.844 no
N12 . C42 . 1.361(4) yes
N12 . C43 . 1.431(4) yes
N12 . H121 . 0.859 no
N13 . C62 . 1.334(4) yes
N13 . C66 . 1.324(4) yes
O1 . C1 . 1.286(3) yes
O3 . C3 . 1.326(3) yes
O4 . C8 . 1.290(3) yes
O6 . C10 . 1.306(3) yes
O7 . C15 . 1.317(3) yes
O9 . C17 . 1.340(3) yes
O10 . C22 . 1.296(3) yes
O12 . C24 . 1.306(3) yes
O13 . C29 . 1.265(3) yes
O15 . C31 . 1.328(4) yes
O16 . C36 . 1.243(3) yes
O17 . C36 . 1.250(3) yes
O18 . C49 . 1.273(3) yes
O19 . C49 . 1.224(3) yes
O20 . H202 . 0.820 no
O20 . H934 . 0.838 no
C1 . C2 . 1.451(4) yes
C2 . C3 . 1.396(4) yes
C2 . C7 . 1.399(4) yes
C3 . C4 . 1.400(4) yes
C4 . C5 . 1.384(4) yes
C4 . H41 . 0.924 no
C5 . C6 . 1.384(4) yes
C5 . H51 . 0.926 no
C6 . C7 . 1.392(4) yes
C6 . H61 . 0.928 no
C7 . H71 . 0.920 no
C8 . C9 . 1.491(3) yes
C9 . C10 . 1.401(4) yes
C9 . C14 . 1.412(4) yes
C10 . C11 . 1.409(3) yes
C11 . C12 . 1.357(4) yes
C11 . H935 . 0.930 no
C12 . C13 . 1.393(4) yes
C12 . H936 . 0.935 no
C13 . C14 . 1.370(4) yes
C13 . H131 . 0.934 no
C14 . H141 . 0.918 no
C15 . C16 . 1.478(4) yes
C16 . C17 . 1.384(4) yes
C16 . C21 . 1.394(4) yes
C17 . C18 . 1.375(4) yes
C18 . C19 . 1.370(4) yes
C18 . H181 . 0.929 no
C19 . C20 . 1.402(4) yes
C19 . H191 . 0.927 no
C20 . C21 . 1.372(4) yes
C20 . H201 . 0.927 no
C21 . H211 . 0.863 no
C22 . C23 . 1.474(3) yes
C23 . C24 . 1.416(4) yes
C23 . C28 . 1.382(4) yes
C24 . C25 . 1.392(4) yes
C25 . C26 . 1.345(4) yes
C25 . H251 . 0.923 no
C26 . C27 . 1.374(4) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.378(4) yes
C27 . H271 . 0.924 no
C28 . H281 . 0.929 no
C29 . C30 . 1.489(4) yes
C30 . C31 . 1.371(4) yes
C30 . C35 . 1.374(4) yes
C31 . C32 . 1.431(4) yes
C32 . C33 . 1.371(5) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.344(5) yes
C33 . H331 . 0.918 no
C34 . C35 . 1.412(4) yes
C34 . H341 . 0.927 no
C35 . H351 . 0.953 no
C36 . C37 . 1.503(4) yes
C37 . C38 . 1.393(4) yes
C37 . C42 . 1.395(4) yes
C38 . C39 . 1.352(4) yes
C38 . H381 . 0.927 no
C39 . C40 . 1.354(4) yes
C39 . H391 . 0.917 no
C40 . C41 . 1.379(5) yes
C40 . H401 . 0.912 no
C41 . C42 . 1.416(4) yes
C41 . H411 . 0.921 no
C43 . C44 . 1.400(5) yes
C43 . C48 . 1.390(5) yes
C44 . C45 . 1.394(5) yes
C44 . C92 . 1.442(6) yes
C45 . C46 . 1.383(6) yes
C45 . Cl1 . 1.692(5) yes
C46 . C47 . 1.377(6) yes
C46 . H461 . 0.932 no
C47 . C48 . 1.400(5) yes
C47 . H471 . 0.940 no
C48 . H481 . 0.944 no
C49 . C50 . 1.479(4) yes
C50 . C51 . 1.417(4) yes
C50 . C55 . 1.409(4) yes
C51 . C52 . 1.360(4) yes
C51 . H511 . 0.929 no
C52 . C53 . 1.365(5) yes
C52 . H521 . 0.937 no
C53 . C54 . 1.352(5) yes
C53 . H531 . 0.940 no
C54 . C55 . 1.409(4) yes
C54 . H541 . 0.941 no
C56 . C57 . 1.380(5) yes
C56 . C61 . 1.386(5) yes
C57 . C58 . 1.430(5) yes
C57 . C93 . 1.463(5) yes
C58 . C59 . 1.346(5) yes
C58 . Cl2 . 1.733(4) yes
C59 . C60 . 1.344(5) yes
C59 . H591 . 0.934 no
C60 . C61 . 1.392(4) yes
C60 . H601 . 0.939 no
C61 . H611 . 0.951 no
C62 . C63 . 1.386(5) yes
C62 . H621 . 0.941 no
C63 . C64 . 1.371(5) yes
C63 . H631 . 0.941 no
C64 . C65 . 1.367(5) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.391(5) yes
C65 . H651 . 0.921 no
C66 . H661 . 0.930 no
C67 . C68 . 1.340(4) yes
C67 . H671 . 0.927 no
C68 . C69 . 1.325(5) yes
C68 . H681 . 0.928 no
C69 . C70 . 1.355(5) yes
C69 . H691 . 0.921 no
C70 . C71 . 1.361(5) yes
C70 . H701 . 0.932 no
C71 . H711 . 0.932 no
C72 . C73 . 1.387(4) yes
C72 . H721 . 0.925 no
C73 . C74 . 1.376(5) yes
C73 . H731 . 0.930 no
C74 . C75 . 1.385(5) yes
C74 . H741 . 0.935 no
C75 . C76 . 1.389(5) yes
C75 . H751 . 0.920 no
C76 . H761 . 0.926 no
C77 . C78 . 1.382(5) yes
C77 . H771 . 0.928 no
C78 . C79 . 1.349(6) yes
C78 . H781 . 0.928 no
C79 . C80 . 1.301(6) yes
C79 . H791 . 0.937 no
C80 . C81 . 1.397(5) yes
C80 . H801 . 0.919 no
C81 . H811 . 0.931 no
C82 . C83 . 1.409(5) yes
C82 . H821 . 0.964 no
C83 . C84 . 1.374(6) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.381(5) yes
C84 . H841 . 0.943 no
C85 . C86 . 1.402(5) yes
C85 . H851 . 0.964 no
C86 . H861 . 0.953 no
C87 . C88 . 1.391(4) yes
C87 . H871 . 0.916 no
C88 . C89 . 1.385(5) yes
C88 . H881 . 0.919 no
C89 . C90 . 1.380(5) yes
C89 . H891 . 0.924 no
C90 . C91 . 1.390(4) yes
C90 . H901 . 0.927 no
C91 . H911 . 0.933 no
C92 . H921 . 0.971 no
C92 . H922 . 0.982 no
C92 . H923 . 0.977 no
C93 . H931 . 0.943 no
C93 . H932 . 0.968 no
C93 . H933 . 0.945 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N11 . H111 . O18 . 130 0.84 2.00 2.622(5) yes
N12 . H121 . O16 . 132 0.86 2.01 2.657(5) yes
C62 . H621 . O19 . 167 0.94 2.30 3.226(5) yes
C65 . H651 . O13 1_655 154 0.92 2.36 3.211(5) yes
C67 . H671 . O17 . 168 0.93 2.58 3.489(5) yes
O20 . H934 . O4 . 128 0.84 2.46 3.046(5) yes
