#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100160
loop_
_publ_author_name
'A. David Rae'
'Susanne Mossin'
'Henning O. Sørensen'
_publ_section_title
;
 Structure refinement of a twinned pseudo-symmetric crystal of
 [Mn(C₁₀H₂₄N₄)(NCO)₂]^+^·ClO_4^-
;
_journal_coeditor_code           CK5009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              407
_journal_page_last               417
_journal_paper_doi               10.1107/S0108768105015211
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H24 Mn N6 O2, Cl O4'
_chemical_formula_sum            'C12 H24 Cl Mn N6 O6'
_chemical_formula_weight         438.76
_chemical_name_systematic
;
trans-dicyanato-(1,4,8,11-tetraazacyclotetradecane)mangan(III)perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and manual editing'
_cell_angle_alpha                90.180(2)
_cell_angle_beta                 111.561(2)
_cell_angle_gamma                90.083(2)
_cell_formula_units_Z            16
_cell_length_a                   30.5936(10)
_cell_length_b                   18.8967(3)
_cell_length_c                   12.8288(5)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      4.01
_cell_volume                     6897.5(4)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg, 1998) and DREAD (Blessing, 1987)
;
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  'RAELS2000 and manual editing'
_computing_structure_refinement  'RAELS2000 (Rae, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            152267
_diffrn_reflns_theta_full        34.65
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         27998
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[σ²(Fo)+(0.02Fo)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                17584
_reflns_number_total             27998
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            ck5009.cif
_cod_data_source_block           large
_cod_original_cell_volume        6897.9(4)
_cod_original_sg_symbol_H-M      C-1
_cod_database_code               2100160
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Mn1 0.50000 0.00000 0.00000 0.0068(2) Uani d ? . 1.0
Mn2 0.50000 0.50000 0.00000 0.0068(2) Uani d ? . 1.0
Mn3 0.502390(10) 0.25084(2) 0.50614(3) 0.0060(2) Uani d ? . 1.0
Mn4 0.75000 0.25000 0.50000 0.0079(2) Uani d ? . 1.0
Mn5 0.75000 0.75000 0.50000 0.0072(2) Uani d ? . 1.0
Mn6 0.75110(2) 0.50012(2) 0.00344(4) 0.0082(2) Uani d ? . 1.0
N11 0.46960(10) 0.09770(10) -0.0230(2) 0.0103(2) Uani d ? . 1.0
N12 0.56470(10) 0.03570(10) 0.1003(2) 0.0111(2) Uani d ? . 1.0
C11 0.41810(10) 0.08560(10) -0.0670(2) 0.0140(10) Uani d ? . 1.0
C12 0.48430(10) 0.14500(10) 0.0759(2) 0.0140(10) Uani d ? . 1.0
C13 0.53720(10) 0.15550(10) 0.1256(2) 0.0160(10) Uani d ? . 1.0
C14 0.56570(10) 0.09160(10) 0.1822(2) 0.0160(10) Uani d ? . 1.0
C15 0.59250(10) -0.02800(10) 0.1537(2) 0.0150(10) Uani d ? . 1.0
N13 0.51940(10) 0.01650(10) -0.1426(2) 0.0140(10) Uani d ? . 1.0
C16 0.53290(10) 0.0447(2) -0.2064(3) 0.0140(10) Uani d ? . 1.0
O11 0.54640(10) 0.06960(10) -0.2747(2) 0.0260(10) Uani d ? . 1.0
N21 0.44950(10) 0.57370(10) -0.0695(2) 0.0120(10) Uani d ? . 1.0
N22 0.55010(10) 0.57240(10) 0.0841(2) 0.0120(10) Uani d ? . 1.0
C21 0.40420(10) 0.53560(10) -0.1168(2) 0.0170(10) Uani d ? . 1.0
C22 0.44780(10) 0.63440(10) 0.0020(2) 0.0170(10) Uani d ? . 1.0
C23 0.49410(10) 0.67360(10) 0.0444(3) 0.0180(10) Uani d ? . 1.0
C24 0.53490(10) 0.63520(10) 0.1312(2) 0.0170(10) Uani d ? . 1.0
C25 0.58800(10) 0.53220(10) 0.1697(2) 0.0170(10) Uani d ? . 1.0
N23 0.52180(10) 0.51060(10) -0.1410(2) 0.0140(10) Uani d ? . 1.0
C26 0.53320(10) 0.5406(2) -0.2076(3) 0.0140(10) Uani d ? . 1.0
O21 0.54440(10) 0.5680(2) -0.2780(2) 0.0250(10) Uani d ? . 1.0
N31 0.44820(10) 0.31880(10) 0.4278(2) 0.0090(10) Uani d ? . 1.0
N32 0.54580(10) 0.32870(10) 0.5987(2) 0.0090(10) Uani d ? . 1.0
C31 0.40610(10) 0.27390(10) 0.3733(3) 0.0110(10) Uani d ? . 1.0
C32 0.43960(10) 0.37460(10) 0.4990(2) 0.0120(10) Uani d ? . 1.0
C33 0.48320(10) 0.4198(2) 0.5532(3) 0.0130(10) Uani d ? . 1.0
C34 0.52360(10) 0.3837(2) 0.6444(2) 0.0120(10) Uani d ? . 1.0
C35 0.58450(10) 0.29150(10) 0.6881(2) 0.0120(10) Uani d ? . 1.0
N33 0.52840(10) 0.26970(10) 0.3746(2) 0.0130(10) Uani d ? . 1.0
C36 0.53820(10) 0.3022(2) 0.3084(2) 0.0120(10) Uani d ? . 1.0
O31 0.54930(10) 0.33260(10) 0.2401(2) 0.0220(10) Uani d ? . 1.0
N31' 0.55640(10) 0.18300(10) 0.5844(2) 0.0090(10) Uani d ? . 1.0
N32' 0.45940(10) 0.17360(10) 0.4114(2) 0.0090(10) Uani d ? . 1.0
C31' 0.59870(10) 0.22750(10) 0.6376(3) 0.0110(10) Uani d ? . 1.0
C32' 0.56520(10) 0.12620(10) 0.5144(2) 0.0120(10) Uani d ? . 1.0
C33' 0.52150(10) 0.0817(2) 0.4577(3) 0.0130(10) Uani d ? . 1.0
C34' 0.48230(10) 0.1194(2) 0.3658(2) 0.0120(10) Uani d ? . 1.0
C35' 0.42100(10) 0.21110(10) 0.3215(2) 0.0120(10) Uani d ? . 1.0
N33' 0.47650(10) 0.23250(10) 0.6378(2) 0.0130(10) Uani d ? . 1.0
C36' 0.46510(10) 0.2054(2) 0.7059(2) 0.0120(10) Uani d ? . 1.0
O31' 0.45260(10) 0.18020(10) 0.7762(2) 0.0220(10) Uani d ? . 1.0
N41 0.80350(10) 0.31860(10) 0.5770(2) 0.0130(10) Uani d ? . 1.0
N42 0.70340(10) 0.32760(10) 0.4213(2) 0.0120(10) Uani d ? . 1.0
C41 0.84670(10) 0.27530(10) 0.6201(2) 0.0170(10) Uani d ? . 1.0
C42 0.80740(10) 0.37930(10) 0.5086(2) 0.0180(10) Uani d ? . 1.0
C43 0.76320(10) 0.42380(10) 0.4682(2) 0.0180(10) Uani d ? . 1.0
C44 0.72110(10) 0.38970(10) 0.3788(2) 0.0160(10) Uani d ? . 1.0
C45 0.66400(10) 0.29240(10) 0.3313(2) 0.0160(10) Uani d ? . 1.0
N43 0.72810(10) 0.2602(2) 0.6408(2) 0.0150(10) Uani d ? . 1.0
C46 0.71680(10) 0.2892(2) 0.7085(2) 0.0120(10) Uani d ? . 1.0
O41 0.70430(10) 0.31660(10) 0.7769(2) 0.0220(10) Uani d ? . 1.0
N51 0.78260(10) 0.84610(10) 0.5297(2) 0.0140(10) Uani d ? . 1.0
N52 0.68720(10) 0.79060(10) 0.3979(2) 0.0130(10) Uani d ? . 1.0
C51 0.83350(10) 0.8302(2) 0.5778(2) 0.0200(10) Uani d ? . 1.0
C52 0.77050(10) 0.89530(10) 0.4334(2) 0.0210(10) Uani d ? . 1.0
C53 0.71820(10) 0.9087(2) 0.3822(3) 0.0230(10) Uani d ? . 1.0
C54 0.68820(10) 0.84740(10) 0.3200(2) 0.0210(10) Uani d ? . 1.0
C55 0.65820(10) 0.7286(2) 0.3389(2) 0.0200(10) Uani d ? . 1.0
N53 0.72840(10) 0.76640(10) 0.6397(2) 0.0140(10) Uani d ? . 1.0
C56 0.71500(10) 0.7921(2) 0.7058(2) 0.0120(10) Uani d ? . 1.0
O51 0.70020(10) 0.81660(10) 0.7721(2) 0.0220(10) Uani d ? . 1.0
N61 0.80590(10) 0.56730(10) 0.0816(2) 0.0110(10) Uani d ? . 1.0
N62 0.70800(10) 0.57730(10) -0.0907(2) 0.0110(10) Uani d ? . 1.0
C61 0.84770(10) 0.5224(2) 0.1348(3) 0.0140(10) Uani d ? . 1.0
C62 0.81390(10) 0.6241(2) 0.0112(3) 0.0150(10) Uani d ? . 1.0
C63 0.77080(10) 0.6695(2) -0.0450(3) 0.0160(10) Uani d ? . 1.0
C64 0.73040(10) 0.6324(2) -0.1362(2) 0.0150(10) Uani d ? . 1.0
C65 0.66880(10) 0.5416(2) -0.1811(2) 0.0140(10) Uani d ? . 1.0
N63 0.72510(10) 0.5196(2) 0.1349(2) 0.0150(10) Uani d ? . 1.0
C66 0.71500(10) 0.5433(2) 0.2076(2) 0.0120(10) Uani d ? . 1.0
O61 0.70420(10) 0.56590(10) 0.2822(2) 0.0220(10) Uani d ? . 1.0
N61' 0.69620(10) 0.43260(10) -0.0745(2) 0.0110(10) Uani d ? . 1.0
N62' 0.79420(10) 0.42310(10) 0.0977(2) 0.0110(10) Uani d ? . 1.0
C61' 0.65460(10) 0.4782(2) -0.1293(3) 0.0140(10) Uani d ? . 1.0
C62' 0.68800(10) 0.3763(2) -0.0037(3) 0.0150(10) Uani d ? . 1.0
C63' 0.73110(10) 0.3312(2) 0.0531(3) 0.0160(10) Uani d ? . 1.0
C64' 0.77160(10) 0.3684(2) 0.1432(2) 0.0150(10) Uani d ? . 1.0
C65' 0.83390(10) 0.4587(2) 0.1872(2) 0.0140(10) Uani d ? . 1.0
N63' 0.77730(10) 0.4795(2) -0.1277(2) 0.0150(10) Uani d ? . 1.0
C66' 0.79070(10) 0.4478(2) -0.1888(2) 0.0130(10) Uani d ? . 1.0
O61' 0.80500(10) 0.41800(10) -0.2522(2) 0.0220(10) Uani d ? . 1.0
CL1 0.62090(10) 0.1878000 -0.02220(10) 0.0130(10) Uani d ? . 1.0
O12 0.62440(10) 0.11220(10) -0.0031(2) 0.0170(10) Uani d ? . 1.0
O13 0.63370(10) 0.22560(10) 0.0815(2) 0.0260(10) Uani d ? . 1.0
O14 0.65200(10) 0.20600(10) -0.0792(2) 0.0250(10) Uani d ? . 1.0
O15 0.57360(10) 0.2051(2) -0.0929(2) 0.0250(10) Uani d ? . 1.0
CL2 0.61950(10) 0.6920000 -0.02420(10) 0.0140(10) Uani d ? . 1.0
O22 0.63090(10) 0.62090(10) 0.0172(3) 0.0390(10) Uani d ? . 1.0
O23 0.63060(10) 0.74170(10) 0.0660(2) 0.0300(10) Uani d ? . 1.0
O24 0.64530(10) 0.70780(10) -0.0947(2) 0.0220(10) Uani d ? . 1.0
O25 0.57010(10) 0.6948(2) -0.0899(3) 0.0350(10) Uani d ? . 1.0
CL3 0.62810(10) 0.9362000 0.52430(10) 0.0120(10) Uani d ? . 1.0
O32 0.62150(10) 0.86240(10) 0.4908(2) 0.0220(10) Uani d ? . 1.0
O33 0.61610(10) 0.97950(10) 0.4265(2) 0.0280(10) Uani d ? . 1.0
O34 0.59750(10) 0.95290(10) 0.5833(2) 0.0210(10) Uani d ? . 1.0
O35 0.67620(10) 0.9482(2) 0.5955(2) 0.0240(10) Uani d ? . 1.0
CL4 0.63200(10) 0.4411000 0.52760(10) 0.0120(10) Uani d ? . 1.0
O42 0.62130(10) 0.36820(10) 0.4947(2) 0.0280(10) Uani d ? . 1.0
O43 0.62080(10) 0.4843(2) 0.4302(2) 0.0390(10) Uani d ? . 1.0
O44 0.60460(10) 0.46280(10) 0.5917(2) 0.0250(10) Uani d ? . 1.0
O45 0.68130(10) 0.4473(2) 0.5935(2) 0.0280(10) Uani d ? . 1.0
H1N11 0.4775 0.1219 -0.0830 0.013 Uani c ? . 1.0
H1N12 0.5797 0.0561 0.0499 0.013 Uani c ? . 1.0
H1C11 0.4014 0.1300 -0.1017 0.020 Uani c ? . 1.0
H2C11 0.4078 0.0708 -0.0048 0.014 Uani c ? . 1.0
H1C12 0.4738 0.1240 0.1343 0.014 Uani c ? . 1.0
H2C12 0.4690 0.1921 0.0529 0.019 Uani c ? . 1.0
H1C13 0.5441 0.1944 0.1824 0.021 Uani c ? . 1.0
H2C13 0.5477 0.1700 0.0636 0.018 Uani c ? . 1.0
H1C14 0.5990 0.1067 0.2230 0.022 Uani c ? . 1.0
H2C14 0.5526 0.0720 0.2369 0.016 Uani c ? . 1.0
H1C15 0.5836 -0.0439 0.2175 0.017 Uani c ? . 1.0
H2C15 0.6268 -0.0164 0.1821 0.021 Uani c ? . 1.0
H1N21 0.4557 0.5940 -0.1346 0.015 Uani c ? . 1.0
H1N22 0.5638 0.5905 0.0294 0.014 Uani c ? . 1.0
H1C21 0.3807 0.5655 -0.1747 0.025 Uani c ? . 1.0
H2C21 0.3923 0.5245 -0.0558 0.018 Uani c ? . 1.0
H1C22 0.4407 0.6165 0.0675 0.016 Uani c ? . 1.0
H2C22 0.4224 0.6675 -0.0427 0.024 Uani c ? . 1.0
H1C23 0.4893 0.7191 0.0786 0.025 Uani c ? . 1.0
H2C23 0.5032 0.6839 -0.0215 0.021 Uani c ? . 1.0
H1C24 0.5620 0.6687 0.1612 0.024 Uani c ? . 1.0
H2C24 0.5250 0.6195 0.1935 0.016 Uani c ? . 1.0
H1C25 0.5784 0.5211 0.2345 0.019 Uani c ? . 1.0
H2C25 0.6176 0.5609 0.1965 0.025 Uani c ? . 1.0
H1N31 0.4556 0.3430 0.3669 0.011 Uani c ? . 1.0
H1N32 0.5600 0.3528 0.5493 0.011 Uani c ? . 1.0
H1C31 0.3815 0.3014 0.3139 0.015 Uani c ? . 1.0
H2C31 0.3932 0.2574 0.4303 0.012 Uani c ? . 1.0
H1C32 0.4308 0.3519 0.5589 0.011 Uani c ? . 1.0
H2C32 0.4132 0.4054 0.4517 0.016 Uani c ? . 1.0
H1C33 0.4740 0.4623 0.5870 0.017 Uani c ? . 1.0
H2C33 0.4946 0.4351 0.4931 0.015 Uani c ? . 1.0
H1C34 0.5478 0.4202 0.6840 0.017 Uani c ? . 1.0
H2C34 0.5114 0.3613 0.6988 0.012 Uani c ? . 1.0
H1C35 0.5733 0.2762 0.7487 0.013 Uani c ? . 1.0
H2C35 0.6120 0.3241 0.7203 0.016 Uani c ? . 1.0
H1N31' 0.5493 0.1594 0.6460 0.011 Uani c ? . 1.0
H1N32' 0.4449 0.1488 0.4596 0.011 Uani c ? . 1.0
H1C31' 0.6117 0.2428 0.5800 0.012 Uani c ? . 1.0
H2C31' 0.6232 0.2001 0.6975 0.015 Uani c ? . 1.0
H1C32' 0.5909 0.0951 0.5630 0.016 Uani c ? . 1.0
H2C32' 0.5749 0.1483 0.4556 0.011 Uani c ? . 1.0
H1C33' 0.5091 0.0664 0.5162 0.015 Uani c ? . 1.0
H2C33' 0.5307 0.0392 0.4241 0.017 Uani c ? . 1.0
H1C34' 0.4957 0.1428 0.3145 0.012 Uani c ? . 1.0
H2C34' 0.4582 0.0837 0.3228 0.017 Uani c ? . 1.0
H1C35' 0.3937 0.1784 0.2872 0.016 Uani c ? . 1.0
H2C35' 0.4327 0.2277 0.2624 0.013 Uani c ? . 1.0
H1N41 0.7980 0.3384 0.6436 0.015 Uani c ? . 1.0
H1N42 0.6903 0.3459 0.4770 0.013 Uani c ? . 1.0
H1C41 0.8719 0.3023 0.6797 0.024 Uani c ? . 1.0
H2C41 0.8576 0.2638 0.5575 0.018 Uani c ? . 1.0
H1C42 0.8135 0.3610 0.4420 0.018 Uani c ? . 1.0
H2C42 0.8344 0.4098 0.5549 0.026 Uani c ? . 1.0
H1C43 0.7705 0.4688 0.4370 0.025 Uani c ? . 1.0
H2C43 0.7544 0.4348 0.5342 0.019 Uani c ? . 1.0
H1C44 0.6954 0.4255 0.3513 0.021 Uani c ? . 1.0
H2C44 0.7304 0.3742 0.3153 0.017 Uani c ? . 1.0
H1C45 0.6734 0.2814 0.2661 0.017 Uani c ? . 1.0
H2C45 0.6358 0.3238 0.3063 0.021 Uani c ? . 1.0
H1N51 0.7742 0.8701 0.5894 0.016 Uani c ? . 1.0
H1N52 0.6717 0.8107 0.4478 0.015 Uani c ? . 1.0
H1C51 0.8512 0.8733 0.6161 0.029 Uani c ? . 1.0
H2C51 0.8444 0.8153 0.5166 0.021 Uani c ? . 1.0
H1C52 0.7811 0.8743 0.3750 0.021 Uani c ? . 1.0
H2C52 0.7871 0.9413 0.4598 0.030 Uani c ? . 1.0
H1C53 0.7129 0.9488 0.3283 0.033 Uani c ? . 1.0
H2C53 0.7074 0.9226 0.4440 0.023 Uani c ? . 1.0
H1C54 0.6554 0.8644 0.2790 0.030 Uani c ? . 1.0
H2C54 0.7014 0.8281 0.2650 0.020 Uani c ? . 1.0
H1C55 0.6678 0.7132 0.2757 0.021 Uani c ? . 1.0
H2C55 0.6242 0.7417 0.3089 0.029 Uani c ? . 1.0
H1N61 0.7990 0.5910 0.1436 0.013 Uani c ? . 1.0
H1N62 0.6940 0.6019 -0.0413 0.013 Uani c ? . 1.0
H1C61 0.8724 0.5501 0.1941 0.019 Uani c ? . 1.0
H2C61 0.8602 0.5062 0.0770 0.015 Uani c ? . 1.0
H1C62 0.8233 0.6018 -0.0483 0.014 Uani c ? . 1.0
H2C62 0.8400 0.6552 0.0596 0.020 Uani c ? . 1.0
H1C63 0.7805 0.7112 -0.0794 0.021 Uani c ? . 1.0
H2C63 0.7591 0.6863 0.0140 0.018 Uani c ? . 1.0
H1C64 0.7062 0.6685 -0.1761 0.020 Uani c ? . 1.0
H2C64 0.7427 0.6098 -0.1904 0.015 Uani c ? . 1.0
H1C65 0.6794 0.5259 -0.2425 0.015 Uani c ? . 1.0
H2C65 0.6416 0.5746 -0.2121 0.019 Uani c ? . 1.0
H1N61' 0.7033 0.4084 -0.1359 0.013 Uani c ? . 1.0
H1N62' 0.8079 0.3981 0.0480 0.013 Uani c ? . 1.0
H1C61' 0.6417 0.4946 -0.0722 0.015 Uani c ? . 1.0
H2C61' 0.6300 0.4505 -0.1891 0.019 Uani c ? . 1.0
H1C62' 0.6620 0.3450 -0.0519 0.020 Uani c ? . 1.0
H2C62' 0.6785 0.3989 0.0554 0.014 Uani c ? . 1.0
H1C63' 0.7427 0.3138 -0.0058 0.018 Uani c ? . 1.0
H2C63' 0.7215 0.2899 0.0884 0.021 Uani c ? . 1.0
H1C64' 0.7594 0.3915 0.1972 0.015 Uani c ? . 1.0
H2C64' 0.7957 0.3324 0.1833 0.020 Uani c ? . 1.0
H1C65' 0.8610 0.4255 0.2171 0.019 Uani c ? . 1.0
H2C65' 0.8237 0.4741 0.2495 0.015 Uani c ? . 1.0
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Mn1 N12 . . 94.60(10) yes
N11 Mn1 N12 . 2_655 85.40(10) yes
N11 Mn1 N13 . . 89.80(10) yes
N11 Mn1 N13 . 2_655 90.20(10) yes
N12 Mn1 N13 . . 88.90(10) yes
N12 Mn1 N13 . 2_655 91.10(10) yes
N11 Mn1 N11 . 2_655 180.0(2) yes
N12 Mn1 N12 . 2_655 180.00(10) yes
N13 Mn1 N13 . 2_655 180.0(2) yes
N21 Mn2 N22 . . 94.30(10) yes
N21 Mn2 N22 . 2_665 85.70(10) yes
N21 Mn2 N23 . . 89.20(10) yes
N21 Mn2 N23 . 2_665 90.80(10) yes
N22 Mn2 N23 . . 88.60(10) yes
N22 Mn2 N23 . 2_665 91.40(10) yes
N23 Mn2 N23 . 2_665 180.0(2) yes
N21 Mn2 N21 . 2_665 180.0(2) yes
N22 Mn2 N22 . 2_665 180.00(10) yes
N31 Mn3 N32 . . 94.00(10) yes
N31 Mn3 N33 . . 88.60(10) yes
N31 Mn3 N32' . . 85.90(10) yes
N31 Mn3 N33' . . 91.40(10) yes
N32 Mn3 N33 . . 89.20(10) yes
N32 Mn3 N31' . . 86.00(10) yes
N32 Mn3 N33' . . 90.50(10) yes
N33 Mn3 N31' . . 91.40(10) yes
N33 Mn3 N32' . . 89.80(10) yes
N31' Mn3 N32' . . 94.10(10) yes
N31' Mn3 N33' . . 88.60(10) yes
N32' Mn3 N33' . . 90.50(10) yes
N31 Mn3 N31' . . 180.00(10) yes
N32 Mn3 N32' . . 179.00(10) yes
N33 Mn3 N33' . . 179.70(10) yes
N41 Mn4 N42 . . 94.20(10) yes
N41 Mn4 N42 . 4_656 85.80(10) yes
N41 Mn4 N43 . . 88.90(10) yes
N41 Mn4 N43 . 4_656 91.10(10) yes
N42 Mn4 N43 . . 88.60(10) yes
N42 Mn4 N43 . 4_656 91.40(10) yes
N41 Mn4 N41 . 4_656 180.00(10) yes
N42 Mn4 N42 . 4_656 180.0(2) yes
N43 Mn4 N43 . 4_656 180.0(2) yes
N51 Mn5 N52 . . 93.60(10) yes
N51 Mn5 N52 . 4_666 86.40(10) yes
N51 Mn5 N53 . . 89.80(10) yes
N51 Mn5 N53 . 4_666 90.20(10) yes
N52 Mn5 N53 . . 88.60(10) yes
N52 Mn5 N53 . 4_666 91.40(10) yes
N51 Mn5 N51 . 4_666 180.0(2) yes
N52 Mn5 N52 . 4_666 180.0(2) yes
N53 Mn5 N53 . 4_666 180.0(2) yes
N61 Mn6 N62 . . 94.70(10) yes
N61 Mn6 N63 . . 89.10(10) yes
N61 Mn6 N62' . . 85.20(10) yes
N61 Mn6 N63' . . 91.20(10) yes
N62 Mn6 N63 . . 89.90(10) yes
N62 Mn6 N61' . . 85.40(10) yes
N62 Mn6 N63' . . 90.60(10) yes
N63 Mn6 N61' . . 90.80(10) yes
N63 Mn6 N62' . . 90.10(10) yes
N61' Mn6 N62' . . 94.60(10) yes
N61' Mn6 N63' . . 88.90(10) yes
N62' Mn6 N63' . . 89.40(10) yes
N61 Mn6 N61' . . 179.80(10) yes
N62 Mn6 N62' . . 179.90(10) yes
N63 Mn6 N63' . . 179.40(10) yes
Mn1 N11 C11 . . 106.40(10) yes
Mn1 N11 C12 . . 116.30(10) yes
C11 N11 C12 . . 111.3(2) yes
Mn1 N12 C14 . . 116.4(2) yes
Mn1 N12 C15 . . 106.50(10) yes
C14 N12 C15 . . 113.0(2) yes
N11 C11 C15 . 2_655 107.5(2) yes
N11 C12 C13 . . 112.2(2) yes
C12 C13 C14 . . 116.0(2) yes
N12 C14 C13 . . 111.8(2) yes
N12 C15 C11 . 2_655 108.2(2) yes
Mn1 N13 C16 . . 160.4(3) yes
N13 C16 O11 . . 176.0(4) yes
Mn2 N21 C21 . . 107.00(10) yes
Mn2 N21 C22 . . 117.0(2) yes
C21 N21 C22 . . 112.9(2) yes
Mn2 N22 C24 . . 117.5(2) yes
Mn2 N22 C25 . . 106.10(10) yes
C24 N22 C25 . . 112.8(2) yes
N21 C21 C25 . 2_665 108.5(2) yes
N21 C22 C23 . . 111.0(2) yes
C22 C23 C24 . . 115.9(2) yes
N22 C24 C23 . . 112.5(2) yes
N22 C25 C21 . 2_665 108.3(2) yes
Mn2 N23 C26 . . 156.7(3) yes
N23 C26 O21 . . 176.9(4) yes
Mn3 N31 C31 . . 106.2(2) yes
Mn3 N31 C32 . . 116.1(2) yes
C31 N31 C32 . . 112.0(2) yes
Mn3 N32 C34 . . 116.1(2) yes
Mn3 N32 C35 . . 105.6(2) yes
C34 N32 C35 . . 112.4(2) yes
N31 C31 C35' . . 107.7(2) yes
N31 C32 C33 . . 110.8(2) yes
C32 C33 C34 . . 115.5(2) yes
N32 C34 C33 . . 112.1(2) yes
N32 C35 C31' . . 108.9(2) yes
Mn3 N33 C36 . . 157.7(3) yes
N33 C36 O31 . . 177.0(3) yes
Mn3 N31' C31' . . 106.4(2) yes
Mn3 N31' C32' . . 116.8(2) yes
C31' N31' C32' . . 111.4(2) yes
Mn3 N32' C34' . . 115.7(2) yes
Mn3 N32' C35' . . 105.8(2) yes
C34' N32' C35' . . 112.3(2) yes
C35 C31' N31' . . 108.0(2) yes
N31' C32' C33' . . 111.4(2) yes
C32' C33' C34' . . 114.6(2) yes
N32' C34' C33' . . 112.0(2) yes
C31 C35' N32' . . 108.4(2) yes
Mn3 N33' C36' . . 163.3(3) yes
N33' C36' O31' . . 177.3(3) yes
Mn4 N41 C41 . . 106.10(10) yes
Mn4 N41 C42 . . 115.6(2) yes
C41 N41 C42 . . 113.4(2) yes
Mn4 N42 C44 . . 118.1(2) yes
Mn4 N42 C45 . . 106.50(10) yes
C44 N42 C45 . . 111.6(2) yes
N41 C41 C45 . 4_656 108.9(2) yes
N41 C42 C43 . . 112.3(2) yes
C42 C43 C44 . . 115.3(2) yes
N42 C44 C43 . . 112.4(2) yes
N42 C45 C41 . 4_656 107.0(2) yes
Mn4 N43 C46 . . 157.4(3) yes
N43 C46 O41 . . 177.6(4) yes
Mn5 N51 C51 . . 105.20(10) yes
Mn5 N51 C52 . . 116.8(2) yes
C51 N51 C52 . . 112.2(2) yes
Mn5 N52 C54 . . 117.5(2) yes
Mn5 N52 C55 . . 105.80(10) yes
C54 N52 C55 . . 112.5(2) yes
N51 C51 C55 . 4_666 109.1(2) yes
N51 C52 C53 . . 111.6(2) yes
C52 C53 C54 . . 116.1(2) yes
N52 C54 C53 . . 111.1(2) yes
N52 C55 C51 . 4_666 107.8(2) yes
Mn5 N53 C56 . . 163.4(3) yes
N53 C56 O51 . . 178.0(4) yes
Mn6 N61 C61 . . 106.5(2) yes
Mn6 N61 C62 . . 116.1(2) yes
C61 N61 C62 . . 113.0(2) yes
Mn6 N62 C64 . . 116.6(2) yes
Mn6 N62 C65 . . 107.4(2) yes
C64 N62 C65 . . 111.6(2) yes
N61 C61 C65' . . 109.2(2) yes
N61 C62 C63 . . 113.0(3) yes
C62 C63 C64 . . 115.1(3) yes
N62 C64 C63 . . 112.4(2) yes
N62 C65 C61' . . 107.2(2) yes
Mn6 N63 C66 . . 166.5(3) yes
N63 C66 O61 . . 178.3(4) yes
Mn6 N61' C61' . . 106.0(2) yes
Mn6 N61' C62' . . 116.1(2) yes
C61' N61' C62' . . 113.7(2) yes
Mn6 N62' C64' . . 116.2(2) yes
Mn6 N62' C65' . . 107.6(2) yes
C64' N62' C65' . . 112.1(2) yes
C65 C61' N61' . . 109.7(2) yes
N61' C62' C63' . . 112.8(3) yes
C62' C63' C64' . . 115.4(3) yes
N62' C64' C63' . . 113.0(2) yes
C61 C65' N62' . . 107.3(2) yes
Mn6 N63' C66' . . 159.7(3) yes
N63' C66' O61' . . 177.4(3) yes
O12 CL1 O13 . . 110.80(10) yes
O12 CL1 O14 . . 107.60(10) yes
O12 CL1 O15 . . 109.20(10) yes
O13 CL1 O14 . . 110.40(10) yes
O13 CL1 O15 . . 110.00(10) yes
O14 CL1 O15 . . 108.9(2) yes
O22 CL2 O23 . . 111.0(2) yes
O22 CL2 O24 . . 108.30(10) yes
O22 CL2 O25 . . 108.20(10) yes
O23 CL2 O24 . . 110.70(10) yes
O23 CL2 O25 . . 109.50(10) yes
O24 CL2 O25 . . 109.0(2) yes
O32 CL3 O33 . . 109.20(10) yes
O32 CL3 O34 . . 108.70(10) yes
O32 CL3 O35 . . 109.60(10) yes
O33 CL3 O34 . . 109.10(10) yes
O33 CL3 O35 . . 110.00(10) yes
O34 CL3 O35 . . 110.10(10) yes
O42 CL4 O43 . . 109.7(2) yes
O42 CL4 O44 . . 108.80(10) yes
O42 CL4 O45 . . 108.90(10) yes
O43 CL4 O44 . . 109.60(10) yes
O43 CL4 O45 . . 109.50(10) yes
O44 CL4 O45 . . 110.4(2) yes
Mn1 N11 H1N11 . . 107.50(10) no
C11 N11 H1N11 . . 107.5(2) no
C12 N11 H1N11 . . 107.5(2) no
Mn1 N12 H1N12 . . 106.80(10) no
C14 N12 H1N12 . . 106.8(2) no
C15 N12 H1N12 . . 106.8(2) no
N11 C11 H1C11 . . 110.0(2) no
N11 C11 H2C11 . . 110.0(2) no
C15 C11 H1C11 2_655 . 110.0(2) no
C15 C11 H2C11 2_655 . 110.0(2) no
H1C11 C11 H2C11 . . 109.5(2) no
N11 C12 H1C12 . . 108.8(2) no
N11 C12 H2C12 . . 108.8(2) no
C13 C12 H1C12 . . 108.8(2) no
C13 C12 H2C12 . . 108.8(2) no
H1C12 C12 H2C12 . . 109.5(2) no
C12 C13 H1C13 . . 107.8(2) no
C12 C13 H2C13 . . 107.8(2) no
C14 C13 H1C13 . . 107.8(2) no
C14 C13 H2C13 . . 107.8(2) no
H1C13 C13 H2C13 . . 109.5(2) no
N12 C14 H1C14 . . 108.9(2) no
N12 C14 H2C14 . . 108.9(2) no
C13 C14 H1C14 . . 108.9(2) no
C13 C14 H2C14 . . 108.9(2) no
H1C14 C14 H2C14 . . 109.5(2) no
N12 C15 H1C15 . . 109.8(2) no
N12 C15 H2C15 . . 109.8(2) no
C11 C15 H1C15 2_655 . 109.8(2) no
C11 C15 H2C15 2_655 . 109.8(2) no
H1C15 C15 H2C15 . . 109.5(2) no
Mn2 N21 H1N21 . . 106.40(10) no
C21 N21 H1N21 . . 106.4(2) no
C22 N21 H1N21 . . 106.4(2) no
Mn2 N22 H1N22 . . 106.60(10) no
C24 N22 H1N22 . . 106.6(2) no
C25 N22 H1N22 . . 106.6(2) no
N21 C21 H1C21 . . 109.7(2) no
N21 C21 H2C21 . . 109.7(2) no
C25 C21 H1C21 2_665 . 109.7(2) no
C25 C21 H2C21 2_665 . 109.7(2) no
H1C21 C21 H2C21 . . 109.5(2) no
N21 C22 H1C22 . . 109.1(2) no
N21 C22 H2C22 . . 109.1(2) no
C23 C22 H1C22 . . 109.1(2) no
C23 C22 H2C22 . . 109.1(2) no
H1C22 C22 H2C22 . . 109.5(3) no
C22 C23 H1C23 . . 107.8(2) no
C22 C23 H2C23 . . 107.8(2) no
C24 C23 H1C23 . . 107.8(2) no
C24 C23 H2C23 . . 107.8(2) no
H1C23 C23 H2C23 . . 109.5(2) no
N22 C24 H1C24 . . 108.7(2) no
N22 C24 H2C24 . . 108.7(2) no
C23 C24 H1C24 . . 108.7(2) no
C23 C24 H2C24 . . 108.7(2) no
H1C24 C24 H2C24 . . 109.5(2) no
N22 C25 H1C25 . . 109.8(2) no
N22 C25 H2C25 . . 109.8(2) no
C21 C25 H1C25 2_665 . 109.8(2) no
C21 C25 H2C25 2_665 . 109.8(2) no
H1C25 C25 H2C25 . . 109.5(2) no
Mn3 N31 H1N31 . . 107.40(10) no
C31 N31 H1N31 . . 107.4(2) no
C32 N31 H1N31 . . 107.4(2) no
Mn3 N32 H1N32 . . 107.50(10) no
C34 N32 H1N32 . . 107.5(2) no
C35 N32 H1N32 . . 107.5(2) no
N31 C31 H1C31 . . 109.9(2) no
N31 C31 H2C31 . . 109.9(2) no
C35' C31 H1C31 . . 109.9(2) no
C35' C31 H2C31 . . 109.9(3) no
H1C31 C31 H2C31 . . 109.5(3) no
N31 C32 H1C32 . . 109.1(2) no
N31 C32 H2C32 . . 109.1(2) no
C33 C32 H1C32 . . 109.1(2) no
C33 C32 H2C32 . . 109.1(2) no
H1C32 C32 H2C32 . . 109.5(3) no
C32 C33 H1C33 . . 107.9(3) no
C32 C33 H2C33 . . 107.9(3) no
C34 C33 H1C33 . . 107.9(2) no
C34 C33 H2C33 . . 107.9(3) no
H1C33 C33 H2C33 . . 109.5(3) no
N32 C34 H1C34 . . 108.8(2) no
N32 C34 H2C34 . . 108.8(2) no
C33 C34 H1C34 . . 108.8(2) no
C33 C34 H2C34 . . 108.8(3) no
H1C34 C34 H2C34 . . 109.5(3) no
N32 C35 H1C35 . . 109.6(3) no
N32 C35 H2C35 . . 109.6(2) no
C31' C35 H1C35 . . 109.6(3) no
C31' C35 H2C35 . . 109.6(3) no
H1C35 C35 H2C35 . . 109.5(2) no
Mn3 N31' H1N31' . . 107.30(10) no
C31' N31' H1N31' . . 107.3(2) no
C32' N31' H1N31' . . 107.3(2) no
Mn3 N32' H1N32' . . 107.60(10) no
C34' N32' H1N32' . . 107.6(2) no
C35' N32' H1N32' . . 107.6(2) no
C35 C31' H1C31' . . 109.8(3) no
C35 C31' H2C31' . . 109.8(2) no
N31' C31' H1C31' . . 109.8(2) no
N31' C31' H2C31' . . 109.8(2) no
H1C31' C31' H2C31' . . 109.5(3) no
N31' C32' H1C32' . . 109.0(2) no
N31' C32' H2C32' . . 109.0(2) no
C33' C32' H1C32' . . 109.0(2) no
C33' C32' H2C32' . . 109.0(2) no
H1C32' C32' H2C32' . . 109.5(3) no
C32' C33' H1C33' . . 108.2(3) no
C32' C33' H2C33' . . 108.2(3) no
C34' C33' H1C33' . . 108.2(3) no
C34' C33' H2C33' . . 108.2(2) no
H1C33' C33' H2C33' . . 109.5(3) no
N32' C34' H1C34' . . 108.8(2) no
N32' C34' H2C34' . . 108.8(2) no
C33' C34' H1C34' . . 108.8(3) no
C33' C34' H2C34' . . 108.8(2) no
H1C34' C34' H2C34' . . 109.5(3) no
C31 C35' H1C35' . . 109.7(3) no
C31 C35' H2C35' . . 109.7(3) no
N32' C35' H1C35' . . 109.7(2) no
N32' C35' H2C35' . . 109.7(3) no
H1C35' C35' H2C35' . . 109.5(2) no
Mn4 N41 H1N41 . . 107.10(10) no
C41 N41 H1N41 . . 107.1(2) no
C42 N41 H1N41 . . 107.1(2) no
Mn4 N42 H1N42 . . 106.60(10) no
C44 N42 H1N42 . . 106.6(2) no
C45 N42 H1N42 . . 106.6(2) no
N41 C41 H1C41 . . 109.6(2) no
N41 C41 H2C41 . . 109.6(2) no
C45 C41 H1C41 4_656 . 109.6(2) no
C45 C41 H2C41 4_656 . 109.6(2) no
H1C41 C41 H2C41 . . 109.5(3) no
N41 C42 H1C42 . . 108.8(2) no
N41 C42 H2C42 . . 108.8(2) no
C43 C42 H1C42 . . 108.8(2) no
C43 C42 H2C42 . . 108.8(2) no
H1C42 C42 H2C42 . . 109.5(3) no
C42 C43 H1C43 . . 108.0(2) no
C42 C43 H2C43 . . 108.0(2) no
C44 C43 H1C43 . . 108.0(2) no
C44 C43 H2C43 . . 108.0(3) no
H1C43 C43 H2C43 . . 109.5(2) no
N42 C44 H1C44 . . 108.7(2) no
N42 C44 H2C44 . . 108.7(2) no
C43 C44 H1C44 . . 108.7(2) no
C43 C44 H2C44 . . 108.7(3) no
H1C44 C44 H2C44 . . 109.5(2) no
N42 C45 H1C45 . . 110.1(2) no
N42 C45 H2C45 . . 110.1(2) no
C41 C45 H1C45 4_656 . 110.1(2) no
C41 C45 H2C45 4_656 . 110.1(2) no
H1C45 C45 H2C45 . . 109.5(2) no
Mn5 N51 H1N51 . . 107.40(10) no
C51 N51 H1N51 . . 107.4(2) no
C52 N51 H1N51 . . 107.4(2) no
Mn5 N52 H1N52 . . 106.80(10) no
C54 N52 H1N52 . . 106.8(2) no
C55 N52 H1N52 . . 106.8(2) no
N51 C51 H1C51 . . 109.6(2) no
N51 C51 H2C51 . . 109.6(2) no
C55 C51 H1C51 4_666 . 109.6(2) no
C55 C51 H2C51 4_666 . 109.6(3) no
H1C51 C51 H2C51 . . 109.5(3) no
N51 C52 H1C52 . . 108.9(2) no
N51 C52 H2C52 . . 108.9(2) no
C53 C52 H1C52 . . 108.9(3) no
C53 C52 H2C52 . . 108.9(2) no
H1C52 C52 H2C52 . . 109.5(3) no
C52 C53 H1C53 . . 107.8(3) no
C52 C53 H2C53 . . 107.8(3) no
C54 C53 H1C53 . . 107.8(2) no
C54 C53 H2C53 . . 107.8(3) no
H1C53 C53 H2C53 . . 109.5(3) no
N52 C54 H1C54 . . 109.1(2) no
N52 C54 H2C54 . . 109.1(2) no
C53 C54 H1C54 . . 109.1(2) no
C53 C54 H2C54 . . 109.1(3) no
H1C54 C54 H2C54 . . 109.5(2) no
N52 C55 H1C55 . . 109.9(2) no
N52 C55 H2C55 . . 109.9(2) no
C51 C55 H1C55 4_666 . 109.9(3) no
C51 C55 H2C55 4_666 . 109.9(3) no
H1C55 C55 H2C55 . . 109.5(2) no
Mn6 N61 H1N61 . . 106.9(2) no
C61 N61 H1N61 . . 106.9(2) no
C62 N61 H1N61 . . 106.9(2) no
Mn6 N62 H1N62 . . 106.90(10) no
C64 N62 H1N62 . . 106.9(2) no
C65 N62 H1N62 . . 106.9(2) no
N61 C61 H1C61 . . 109.5(2) no
N61 C61 H2C61 . . 109.5(3) no
C65' C61 H1C61 . . 109.5(3) no
C65' C61 H2C61 . . 109.5(3) no
H1C61 C61 H2C61 . . 109.5(3) no
N61 C62 H1C62 . . 108.6(3) no
N61 C62 H2C62 . . 108.6(2) no
C63 C62 H1C62 . . 108.6(3) no
C63 C62 H2C62 . . 108.6(3) no
H1C62 C62 H2C62 . . 109.5(3) no
C62 C63 H1C63 . . 108.0(3) no
C62 C63 H2C63 . . 108.0(3) no
C64 C63 H1C63 . . 108.0(3) no
C64 C63 H2C63 . . 108.0(3) no
H1C63 C63 H2C63 . . 109.5(3) no
N62 C64 H1C64 . . 108.7(2) no
N62 C64 H2C64 . . 108.7(3) no
C63 C64 H1C64 . . 108.7(3) no
C63 C64 H2C64 . . 108.7(3) no
H1C64 C64 H2C64 . . 109.5(3) no
N62 C65 H1C65 . . 110.0(3) no
N62 C65 H2C65 . . 110.0(2) no
C61' C65 H1C65 . . 110.0(3) no
C61' C65 H2C65 . . 110.0(3) no
H1C65 C65 H2C65 . . 109.5(3) no
Mn6 N61' H1N61' . . 106.8(2) no
C61' N61' H1N61' . . 106.8(2) no
C62' N61' H1N61' . . 106.8(2) no
Mn6 N62' H1N62' . . 106.80(10) no
C64' N62' H1N62' . . 106.8(2) no
C65' N62' H1N62' . . 106.8(2) no
C65 C61' H1C61' . . 109.4(3) no
C65 C61' H2C61' . . 109.4(3) no
N61' C61' H1C61' . . 109.4(3) no
N61' C61' H2C61' . . 109.4(2) no
H1C61' C61' H2C61' . . 109.5(3) no
N61' C62' H1C62' . . 108.6(2) no
N61' C62' H2C62' . . 108.6(3) no
C63' C62' H1C62' . . 108.6(3) no
C63' C62' H2C62' . . 108.6(3) no
H1C62' C62' H2C62' . . 109.5(3) no
C62' C63' H1C63' . . 108.0(3) no
C62' C63' H2C63' . . 108.0(3) no
C64' C63' H1C63' . . 108.0(3) no
C64' C63' H2C63' . . 108.0(3) no
H1C63' C63' H2C63' . . 109.5(3) no
N62' C64' H1C64' . . 108.6(3) no
N62' C64' H2C64' . . 108.6(2) no
C63' C64' H1C64' . . 108.6(3) no
C63' C64' H2C64' . . 108.6(3) no
H1C64' C64' H2C64' . . 109.5(3) no
C61 C65' H1C65' . . 110.0(3) no
C61 C65' H2C65' . . 110.0(3) no
N62' C65' H1C65' . . 110.0(2) no
N62' C65' H2C65' . . 110.0(3) no
H1C65' C65' H2C65' . . 109.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N11 . . 2.041(2) yes
Mn2 N21 . . 2.032(2) yes
Mn4 N41 . . 2.033(2) yes
Mn5 N51 . . 2.037(2) yes
Mn3 N31 . . 2.049(2) yes
Mn3 N31' . . 2.044(2) yes
Mn6 N61 . . 2.044(2) yes
Mn6 N61' . . 2.050(2) yes
Mn1 N12 . . 2.036(2) yes
Mn2 N22 . . 2.039(2) yes
Mn4 N42 . . 2.039(2) yes
Mn5 N52 . . 2.040(2) yes
Mn3 N32 . . 2.041(2) yes
Mn3 N32' . . 2.037(2) yes
Mn6 N62 . . 2.042(2) yes
Mn6 N62' . . 2.041(2) yes
Mn1 N13 . . 2.144(2) yes
Mn2 N23 . . 2.155(2) yes
Mn4 N43 . . 2.153(2) yes
Mn5 N53 . . 2.147(2) yes
Mn3 N33 . . 2.144(2) yes
Mn3 N33' . . 2.142(2) yes
Mn6 N63 . . 2.144(2) yes
Mn6 N63' . . 2.148(2) yes
N11 C11 . . 1.482(3) yes
N21 C21 . . 1.477(3) yes
N41 C41 . . 1.481(3) yes
N51 C51 . . 1.481(3) yes
N31 C31 . . 1.484(3) yes
N31' C31' . . 1.481(3) yes
N61 C61 . . 1.478(3) yes
N61' C61' . . 1.485(3) yes
N11 C12 . . 1.479(3) yes
N21 C22 . . 1.478(3) yes
N41 C42 . . 1.478(3) yes
N51 C52 . . 1.483(3) yes
N31 C32 . . 1.479(3) yes
N31' C32' . . 1.483(3) yes
N61 C62 . . 1.483(3) yes
N61' C62' . . 1.482(3) yes
N12 C14 . . 1.480(3) yes
N22 C24 . . 1.481(3) yes
N42 C44 . . 1.480(3) yes
N52 C54 . . 1.477(3) yes
N32 C34 . . 1.475(3) yes
N32' C34' . . 1.477(3) yes
N62 C64 . . 1.480(3) yes
N62' C64' . . 1.477(3) yes
N12 C15 . . 1.491(3) yes
N22 C25 . . 1.482(3) yes
N42 C45 . . 1.482(3) yes
N52 C55 . . 1.492(3) yes
N32 C35 . . 1.489(3) yes
N32' C35' . . 1.492(3) yes
N62 C65 . . 1.487(3) yes
N62' C65' . . 1.487(3) yes
C11 C15 . 2_655 1.502(3) yes
C21 C25 . 2_665 1.508(3) yes
C41 C45 . 4_656 1.513(3) yes
C51 C55 . 4_666 1.499(3) yes
C31 C35' . . 1.508(3) yes
C31' C35 . . 1.510(3) yes
C61 C65' . . 1.513(3) yes
C61' C65 . . 1.509(3) yes
C12 C13 . . 1.517(3) yes
C22 C23 . . 1.512(3) yes
C42 C43 . . 1.515(3) yes
C52 C53 . . 1.513(3) yes
C32 C33 . . 1.516(3) yes
C32' C33' . . 1.516(3) yes
C62 C63 . . 1.519(3) yes
C62' C63' . . 1.516(3) yes
C13 C14 . . 1.513(3) yes
C23 C24 . . 1.520(3) yes
C43 C44 . . 1.516(3) yes
C53 C54 . . 1.508(3) yes
C33 C34 . . 1.520(3) yes
C33' C34' . . 1.518(3) yes
C63 C64 . . 1.522(3) yes
C63' C64' . . 1.519(3) yes
N13 C16 . . 1.173(3) yes
N23 C26 . . 1.181(3) yes
N43 C46 . . 1.180(3) yes
N53 C56 . . 1.174(3) yes
N33 C36 . . 1.174(3) yes
N33' C36' . . 1.171(3) yes
N63 C66 . . 1.172(3) yes
N63' C66' . . 1.172(3) yes
C16 O11 . . 1.193(3) yes
C26 O21 . . 1.197(3) yes
C46 O41 . . 1.195(3) yes
C56 O51 . . 1.194(3) yes
C36 O31 . . 1.197(2) yes
C36' O31' . . 1.202(2) yes
C66 O61 . . 1.199(3) yes
C66' O61' . . 1.196(3) yes
CL1 O12 . . 1.4480(10) yes
CL1 O13 . . 1.4290(10) yes
CL1 O14 . . 1.4390(10) yes
CL1 O15 . . 1.4350(10) yes
CL2 O22 . . 1.4410(10) yes
CL2 O23 . . 1.4270(10) yes
CL2 O24 . . 1.4330(10) yes
CL2 O25 . . 1.4360(10) yes
CL3 O32 . . 1.4490(10) yes
CL3 O33 . . 1.4310(10) yes
CL3 O34 . . 1.4390(10) yes
CL3 O35 . . 1.4350(10) yes
CL4 O42 . . 1.4420(10) yes
CL4 O43 . . 1.4270(10) yes
CL4 O44 . . 1.4340(10) yes
CL4 O45 . . 1.4370(10) yes
N11 O31' . 1_554 2.895(3) yes
N21 O31 . 2_665 2.830(3) yes
N31 O21 . 2_665 2.942(3) yes
N31' O11 . 1_556 2.896(3) yes
N41 O61' . 1_556 2.868(3) yes
N51 O61 . 4_666 2.830(3) yes
N61 O51 . 4_666 2.933(3) yes
N61' O41 . 1_554 2.970(3) yes
N11 H1N11 . . 1.000 no
N12 H1N12 . . 1.000 no
C11 H1C11 . . 1.000 no
C11 H2C11 . . 1.000 no
C12 H1C12 . . 1.000 no
C12 H2C12 . . 1.000 no
C13 H1C13 . . 1.000 no
C13 H2C13 . . 1.000 no
C14 H1C14 . . 1.000 no
C14 H2C14 . . 1.000 no
C15 H1C15 . . 1.000 no
C15 H2C15 . . 1.000 no
N21 H1N21 . . 1.000 no
N22 H1N22 . . 1.000 no
C21 H1C21 . . 1.000 no
C21 H2C21 . . 1.000 no
C22 H1C22 . . 1.000 no
C22 H2C22 . . 1.000 no
C23 H1C23 . . 1.000 no
C23 H2C23 . . 1.000 no
C24 H1C24 . . 1.000 no
C24 H2C24 . . 1.000 no
C25 H1C25 . . 1.000 no
C25 H2C25 . . 1.000 no
N31 H1N31 . . 1.000 no
N32 H1N32 . . 1.000 no
C31 H1C31 . . 1.000 no
C31 H2C31 . . 1.000 no
C32 H1C32 . . 1.000 no
C32 H2C32 . . 1.000 no
C33 H1C33 . . 1.000 no
C33 H2C33 . . 1.000 no
C34 H1C34 . . 1.000 no
C34 H2C34 . . 1.000 no
C35 H1C35 . . 1.000 no
C35 H2C35 . . 1.000 no
N31' H1N31' . . 1.000 no
N32' H1N32' . . 1.000 no
C31' H1C31' . . 1.000 no
C31' H2C31' . . 1.000 no
C32' H1C32' . . 1.000 no
C32' H2C32' . . 1.000 no
C33' H1C33' . . 1.000 no
C33' H2C33' . . 1.000 no
C34' H1C34' . . 1.000 no
C34' H2C34' . . 1.000 no
C35' H1C35' . . 1.000 no
C35' H2C35' . . 1.000 no
N41 H1N41 . . 1.000 no
N42 H1N42 . . 1.000 no
C41 H1C41 . . 1.000 no
C41 H2C41 . . 1.000 no
C42 H1C42 . . 1.000 no
C42 H2C42 . . 1.000 no
C43 H1C43 . . 1.000 no
C43 H2C43 . . 1.000 no
C44 H1C44 . . 1.000 no
C44 H2C44 . . 1.000 no
C45 H1C45 . . 1.000 no
C45 H2C45 . . 1.000 no
N51 H1N51 . . 1.000 no
N52 H1N52 . . 1.000 no
C51 H1C51 . . 1.000 no
C51 H2C51 . . 1.000 no
C52 H1C52 . . 1.000 no
C52 H2C52 . . 1.000 no
C53 H1C53 . . 1.000 no
C53 H2C53 . . 1.000 no
C54 H1C54 . . 1.000 no
C54 H2C54 . . 1.000 no
C55 H1C55 . . 1.000 no
C55 H2C55 . . 1.000 no
N61 H1N61 . . 1.000 no
N62 H1N62 . . 1.000 no
C61 H1C61 . . 1.000 no
C61 H2C61 . . 1.000 no
C62 H1C62 . . 1.000 no
C62 H2C62 . . 1.000 no
C63 H1C63 . . 1.000 no
C63 H2C63 . . 1.000 no
C64 H1C64 . . 1.000 no
C64 H2C64 . . 1.000 no
C65 H1C65 . . 1.000 no
C65 H2C65 . . 1.000 no
N61' H1N61' . . 1.000 no
N62' H1N62' . . 1.000 no
C61' H1C61' . . 1.000 no
C61' H2C61' . . 1.000 no
C62' H1C62' . . 1.000 no
C62' H2C62' . . 1.000 no
C63' H1C63' . . 1.000 no
C63' H2C63' . . 1.000 no
C64' H1C64' . . 1.000 no
C64' H2C64' . . 1.000 no
C65' H1C65' . . 1.000 no
C65' H2C65' . . 1.000 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C15 C11 N11 Mn1 2_655 -43.0(2) no
C15 C11 N11 C12 2_655 -170.6(2) no
C13 C12 N11 Mn1 . 55.3(3) no
C13 C12 N11 C11 . 177.4(2) no
C13 C14 N12 Mn1 . -56.3(3) no
C13 C14 N12 C15 . -180.0(2) no
C11 C15 N12 Mn1 2_655 40.8(2) no
C11 C15 N12 C14 2_655 169.8(2) no
C14 C13 C12 N11 . -69.2(3) no
N12 C14 C13 C12 . 69.5(3) no
C25 C21 N21 Mn2 2_665 -39.5(2) no
C25 C21 N21 C22 2_665 -169.6(2) no
C23 C22 N21 Mn2 . 57.5(3) no
C23 C22 N21 C21 . -177.6(2) no
C23 C24 N22 Mn2 . -52.5(3) no
C23 C24 N22 C25 . -176.5(2) no
C21 C25 N22 Mn2 2_665 41.9(2) no
C21 C25 N22 C24 2_665 171.9(2) no
C24 C23 C22 N21 . -70.5(3) no
N22 C24 C23 C22 . 68.1(3) no
C35' C31 N31 Mn3 . -41.6(3) no
C35' C31 N31 C32 . -169.4(2) no
C33 C32 N31 Mn3 . 58.0(3) no
C33 C32 N31 C31 . -179.8(2) no
C33 C34 N32 Mn3 . -56.3(3) no
C33 C34 N32 C35 . -178.0(2) no
C31' C35 N32 Mn3 . 41.5(3) no
C31' C35 N32 C34 . 169.0(2) no
N32' C35' C31 N31 . 57.4(3) no
C34 C33 C32 N31 . -70.7(3) no
N32 C34 C33 C32 . 70.3(4) no
N31' C31' C35 N32 . -56.4(3) no
C35 C31' N31' Mn3 . 40.9(3) no
C35 C31' N31' C32' . 169.2(2) no
C33' C32' N31' Mn3 . -56.2(3) no
C33' C32' N31' C31' . -178.7(2) no
C33' C34' N32' Mn3 . 58.1(3) no
C33' C34' N32' C35' . 179.6(2) no
C31 C35' N32' Mn3 . -42.3(3) no
C31 C35' N32' C34' . -169.4(2) no
C34' C33' C32' N31' . 70.0(3) no
N32' C34' C33' C32' . -71.7(4) no
C45 C41 N41 Mn4 4_656 -41.0(2) no
C45 C41 N41 C42 4_656 -169.0(2) no
C43 C42 N41 Mn4 . 58.6(3) no
C43 C42 N41 C41 . -178.5(2) no
C43 C44 N42 Mn4 . -52.6(3) no
C43 C44 N42 C45 . -176.6(2) no
C41 C45 N42 Mn4 4_656 42.1(2) no
C41 C45 N42 C44 4_656 172.4(2) no
C44 C43 C42 N41 . -70.9(3) no
N42 C44 C43 C42 . 66.8(3) no
C55 C51 N51 Mn5 4_666 -42.6(2) no
C55 C51 N51 C52 4_666 -170.6(2) no
C53 C52 N51 Mn5 . 56.1(3) no
C53 C52 N51 C51 . 177.6(2) no
C53 C54 N52 Mn5 . -56.0(3) no
C53 C54 N52 C55 . -179.3(2) no
C51 C55 N52 Mn5 4_666 40.5(2) no
C51 C55 N52 C54 4_666 170.1(2) no
C54 C53 C52 N51 . -69.9(3) no
N52 C54 C53 C52 . 69.4(3) no
C65' C61 N61 Mn6 . -41.3(3) no
C65' C61 N61 C62 . -169.9(3) no
C63 C62 N61 Mn6 . 55.6(3) no
C63 C62 N61 C61 . 179.1(3) no
C63 C64 N62 Mn6 . -55.9(3) no
C63 C64 N62 C65 . -179.8(3) no
C61' C65 N62 Mn6 . 40.7(3) no
C61' C65 N62 C64 . 169.7(3) no
N62' C65' C61 N61 . 55.0(3) no
C64 C63 C62 N61 . -69.0(4) no
N62 C64 C63 C62 . 68.8(4) no
N61' C61' C65 N62 . -55.3(3) no
C65 C61' N61' Mn6 . 40.6(3) no
C65 C61' N61' C62' . 169.4(3) no
C63' C62' N61' Mn6 . -55.6(3) no
C63' C62' N61' C61' . -179.0(2) no
C63' C64' N62' Mn6 . 55.9(3) no
C63' C64' N62' C65' . -179.7(3) no
C61 C65' N62' Mn6 . -39.9(3) no
C61 C65' N62' C64' . -168.9(3) no
C64' C63' C62' N61' . 68.5(4) no
N62' C64' C63' C62' . -68.7(4) no
