#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007299.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_7007299
loop_
_publ_author_name
'Svobodová, Ivona'
'Lubal, Premysl'
'Plutnar, Jan'
'Havlícková, Jana'
'Kotek, Jan'
'Hermann, Petr'
'Lukes, Ivan'
_publ_section_title
;
 Thermodynamic, kinetic and solid-state study of divalent metal
 complexes of 1,4,8,11-tetraazacyclotetradecane (cyclam) bearing two
 trans (1,8-)methylphosphonic acid pendant arms.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5184
_journal_page_last               5197
_journal_paper_doi               10.1039/b603251f
_journal_year                    2006
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety
;
C12 H48 Mn2 N4 O16 P2, C12 H28 N4 O6 P2, (H2 O)21'
;
_chemical_formula_sum            'C24 H118 Mn2 N8 O43 P4'
_chemical_formula_weight         1441.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.8084(17)
_cell_angle_beta                 77.3777(17)
_cell_angle_gamma                88.4157(13)
_cell_formula_units_Z            1
_cell_length_a                   9.7361(3)
_cell_length_b                   12.2695(4)
_cell_length_c                   14.0948(4)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1641.51(9)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13728
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+2.3729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5560
_reflns_number_total             7504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603251f.txt
_cod_data_source_block           mndip
_cod_database_code               7007299
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76807(4) -0.00911(3) 0.85614(3) 0.01838(11) Uani 1 1 d . . .
O1 O 0.71841(19) -0.02246(15) 1.01938(12) 0.0203(4) Uani 1 1 d . . .
H1O1 H 0.7532 -0.0789 1.0488 0.026 Uiso 1 1 d R . .
H2O1 H 0.7400 0.0376 1.0425 0.026 Uiso 1 1 d R . .
O2 O 0.98566(19) 0.00977(16) 0.85872(14) 0.0251(4) Uani 1 1 d . . .
H1O2 H 1.0442 -0.0483 0.8755 0.033 Uiso 1 1 d R . .
H2O2 H 1.0411 0.0609 0.8697 0.033 Uiso 1 1 d R . .
O3 O 0.8249(3) -0.18065(17) 0.84502(15) 0.0397(6) Uani 1 1 d . . .
H1O3 H 0.8225 -0.2239 0.7970 0.052 Uiso 1 1 d R . .
H2O3 H 0.8210 -0.2279 0.9049 0.052 Uiso 1 1 d R . .
O4A O 0.5438(3) -0.0470(2) 0.87628(19) 0.0238(9) Uiso 0.764(9) 1 d P . .
H1O4 H 0.5357 -0.0356 0.8070 0.031 Uiso 1 1 d R . .
H2O4 H 0.4605 -0.0005 0.9123 0.031 Uiso 1 1 d R . .
O4B O 0.5443(9) 0.0070(9) 0.8675(6) 0.0238(9) Uiso 0.24 1 d P . .
O5 O 0.7485(3) 0.16827(18) 0.87267(17) 0.0493(7) Uani 1 1 d . . .
H1O5 H 0.8196 0.2013 0.8934 0.064 Uiso 1 1 d R . .
H2O5 H 0.7090 0.2114 0.8503 0.064 Uiso 1 1 d R . .
P1 P 0.68867(7) -0.02123(5) 0.63274(5) 0.01600(15) Uani 1 1 d . . .
O11 O 0.78513(18) -0.00119(15) 0.70331(12) 0.0191(4) Uani 1 1 d . . .
O12 O 0.53429(18) -0.02850(15) 0.68677(13) 0.0203(4) Uani 1 1 d . . .
O13 O 0.74133(19) -0.11823(15) 0.57017(13) 0.0202(4) Uani 1 1 d . . .
C8 C 0.6977(3) 0.1012(2) 0.55393(19) 0.0196(5) Uani 1 1 d . . .
H81 H 0.6359 0.0929 0.5093 0.024 Uiso 1 1 calc R . .
H82 H 0.6631 0.1631 0.5936 0.024 Uiso 1 1 calc R . .
N1 N 0.8419(2) 0.12464(18) 0.49661(15) 0.0197(5) Uani 1 1 d . . .
C2 C 0.8483(3) 0.1174(2) 0.39162(19) 0.0251(6) Uani 1 1 d . . .
H21 H 0.9374 0.1454 0.3554 0.030 Uiso 1 1 calc R . .
H22 H 0.7735 0.1623 0.3742 0.030 Uiso 1 1 calc R . .
C3 C 0.8338(3) 0.0010(2) 0.36366(19) 0.0239(6) Uani 1 1 d . . .
H31 H 0.7444 -0.0275 0.3988 0.029 Uiso 1 1 calc R . .
H32 H 0.8366 -0.0013 0.2945 0.029 Uiso 1 1 calc R . .
N4 N 0.9513(2) -0.06612(18) 0.38789(16) 0.0207(5) Uani 1 1 d . . .
H41 H 0.9462 -0.0631 0.4523 0.027 Uiso 1 1 calc R . .
H42 H 1.0330 -0.0359 0.3573 0.027 Uiso 1 1 calc R . .
C5 C 0.9557(3) -0.1827(2) 0.3622(2) 0.0268(6) Uani 1 1 d . . .
H51 H 0.9528 -0.1873 0.2941 0.032 Uiso 1 1 calc R . .
H52 H 0.8733 -0.2186 0.4005 0.032 Uiso 1 1 calc R . .
C6 C 1.0869(3) -0.2413(2) 0.3802(2) 0.0278(6) Uani 1 1 d . . .
H61 H 1.1678 -0.2119 0.3345 0.033 Uiso 1 1 calc R . .
H62 H 1.0815 -0.3178 0.3665 0.033 Uiso 1 1 calc R . .
C7 C 1.1118(3) -0.2333(2) 0.4832(2) 0.0259(6) Uani 1 1 d . . .
H71 H 1.0252 -0.2504 0.5296 0.031 Uiso 1 1 calc R . .
H72 H 1.1825 -0.2874 0.4926 0.031 Uiso 1 1 calc R . .
P2 P 0.89215(8) 0.72571(6) 0.08529(5) 0.02023(16) Uani 1 1 d . . .
O21 O 0.83271(19) 0.83319(14) 0.12929(13) 0.0195(4) Uani 1 1 d . . .
O22 O 1.0530(2) 0.72657(17) 0.05572(16) 0.0347(5) Uani 1 1 d . . .
O23 O 0.8276(3) 0.69443(17) 0.00191(15) 0.0431(6) Uani 1 1 d . . .
C18 C 0.8439(3) 0.6213(2) 0.18127(19) 0.0223(6) Uani 1 1 d . . .
H181 H 0.8831 0.6391 0.2362 0.027 Uiso 1 1 calc R . .
H182 H 0.7422 0.6209 0.2029 0.027 Uiso 1 1 calc R . .
N11 N 0.8949(3) 0.51120(19) 0.14864(17) 0.0289(6) Uani 1 1 d . . .
C12 C 0.7769(4) 0.4369(2) 0.1552(2) 0.0397(8) Uani 1 1 d D . .
H121 H 0.7099 0.4455 0.2166 0.048 Uiso 1 1 calc R A 1
H122 H 0.8114 0.3619 0.1524 0.048 Uiso 1 1 calc R A 1
C13 C 0.7058(9) 0.4630(9) 0.0716(5) 0.034(2) Uani 0.609(8) 1 d P B 1
H131 H 0.6377 0.4075 0.0693 0.041 Uiso 0.609(8) 1 calc PR B 1
H132 H 0.6562 0.5327 0.0813 0.041 Uiso 0.609(8) 1 calc PR B 1
N14 N 0.8117(8) 0.4672(6) -0.0207(4) 0.0206(14) Uani 0.609(8) 1 d P B 1
H141 H 0.8599 0.4033 -0.0272 0.027 Uiso 0.609(8) 1 calc PR B 1
H142 H 0.8731 0.5199 -0.0179 0.027 Uiso 0.609(8) 1 calc PR B 1
C15 C 0.7516(5) 0.4886(4) -0.1079(3) 0.0277(14) Uani 0.609(8) 1 d P B 1
H151 H 0.7166 0.5634 -0.1083 0.033 Uiso 0.609(8) 1 calc PR B 1
H152 H 0.6730 0.4408 -0.1052 0.033 Uiso 0.609(8) 1 calc PR B 1
C16 C 0.8616(6) 0.4698(5) -0.2004(5) 0.0273(13) Uani 0.609(8) 1 d P B 1
H161 H 0.8225 0.4923 -0.2559 0.033 Uiso 0.609(8) 1 calc PR B 1
H162 H 0.8839 0.3924 -0.2049 0.033 Uiso 0.609(8) 1 calc PR B 1
C13B C 0.6618(13) 0.4677(15) 0.1005(8) 0.052(5) Uani 0.391(8) 1 d PD B 2
H133 H 0.6402 0.5448 0.1087 0.063 Uiso 0.391(8) 1 calc PR B 2
H134 H 0.5778 0.4286 0.1317 0.063 Uiso 0.391(8) 1 calc PR B 2
C14B C 0.6915(8) 0.4460(7) -0.0108(6) 0.031(2) Uani 0.391(8) 1 d P B 2
H143 H 0.6935 0.3683 -0.0214 0.037 Uiso 0.391(8) 1 calc PR B 2
H144 H 0.6186 0.4801 -0.0398 0.037 Uiso 0.391(8) 1 calc PR B 2
N15B N 0.8305(12) 0.4937(8) -0.0548(7) 0.019(2) Uani 0.391(8) 1 d P B 2
H153 H 0.8959 0.4588 -0.0279 0.023 Uiso 0.391(8) 1 calc PR B 2
H154 H 0.8280 0.5639 -0.0381 0.023 Uiso 0.391(8) 1 calc PR B 2
C16B C 0.8776(10) 0.4897(8) -0.1623(7) 0.025(2) Uani 0.391(8) 1 d P B 2
H163 H 0.8817 0.4138 -0.1797 0.030 Uiso 0.391(8) 1 calc PR B 2
H164 H 0.8057 0.5257 -0.1909 0.030 Uiso 0.391(8) 1 calc PR B 2
C17 C 1.0059(4) 0.5355(3) -0.2056(2) 0.0401(8) Uani 1 1 d . . .
H171 H 1.0552 0.5415 -0.2732 0.048 Uiso 1 1 calc R B 1
H172 H 0.9803 0.6089 -0.1840 0.048 Uiso 1 1 calc R B 1
O1W O 0.3940(2) 0.16945(16) 0.71255(13) 0.0246(4) Uani 1 1 d . . .
H1W1 H 0.3212 0.1653 0.7683 0.032 Uiso 1 1 d R . .
H2W1 H 0.4354 0.0997 0.7070 0.032 Uiso 1 1 d R . .
O2W O 0.8264(2) 0.14591(16) 0.10010(14) 0.0266(4) Uani 1 1 d . . .
H1W2 H 0.7623 0.1822 0.1472 0.035 Uiso 1 1 d R . .
H2W2 H 0.8721 0.2008 0.0486 0.035 Uiso 1 1 d R . .
O3W O 0.5903(2) 0.37177(19) 0.39563(16) 0.0399(6) Uani 1 1 d . . .
H1W3 H 0.6394 0.4138 0.4251 0.052 Uiso 1 1 d R . .
H2W3 H 0.5329 0.3410 0.4502 0.052 Uiso 1 1 d R . .
O4W O 0.6089(2) 0.21658(18) 0.24677(16) 0.0374(5) Uani 1 1 d . . .
H1W4 H 0.5581 0.1583 0.2809 0.049 Uiso 1 1 d R . .
H2W4 H 0.6207 0.2665 0.3030 0.049 Uiso 1 1 d R . .
O5W O 0.3819(2) 0.26414(17) 0.52810(14) 0.0285(5) Uani 1 1 d . . .
H1W5 H 0.3826 0.2362 0.5871 0.037 Uiso 1 1 d R . .
H2W5 H 0.3421 0.2065 0.4985 0.037 Uiso 1 1 d R . .
O6W O 0.2064(3) 0.29414(18) 0.31434(16) 0.0407(6) Uani 1 1 d . . .
H1W6 H 0.2257 0.2365 0.3546 0.053 Uiso 1 1 d R . .
H2W6 H 0.2836 0.3482 0.3053 0.053 Uiso 1 1 d R . .
O7W O 0.4298(3) 0.6961(2) 0.2133(3) 0.0700(9) Uani 1 1 d . . .
H1W7 H 0.4692 0.7578 0.2204 0.091 Uiso 1 1 d R . .
H2W7 H 0.4061 0.6665 0.2790 0.091 Uiso 1 1 d R . .
O8W O 0.2418(3) 0.4744(2) 0.5427(3) 0.0734(10) Uani 1 1 d . . .
H1W8 H 0.2810 0.4031 0.5497 0.095 Uiso 1 1 d R . .
H2W8 H 0.1550 0.4903 0.5477 0.095 Uiso 1 1 d R . .
O9W O 0.3889(4) 0.4875(4) 0.3192(4) 0.1290(19) Uani 1 1 d . . .
H1W9 H 0.4218 0.4593 0.2597 0.168 Uiso 1 1 d R . .
H2W9 H 0.4430 0.5376 0.3424 0.168 Uiso 1 1 d R . .
O10W O 0.4654(4) 0.2546(3) 0.0069(2) 0.0948(13) Uani 1 1 d . . .
H10W H 0.5184 0.2396 0.0572 0.123 Uiso 1 1 d R . .
H10V H 0.3804 0.2693 0.0044 0.123 Uiso 1 1 d R . .
O11W O 0.0507(5) 0.4718(4) 0.4409(4) 0.0490(13) Uani 0.50 1 d P . .
H11W H 0.0977 0.3964 0.4203 0.064 Uiso 0.50 1 d PR . .
H11V H 0.1046 0.5225 0.4369 0.064 Uiso 0.50 1 d PR . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 O2 98.99(7) . . ?
O11 Mn1 O4B 86.0(2) . . ?
O2 Mn1 O4B 167.3(3) . . ?
O11 Mn1 O3 88.46(8) . . ?
O2 Mn1 O3 83.98(9) . . ?
O4B Mn1 O3 108.0(3) . . ?
O11 Mn1 O5 94.83(8) . . ?
O2 Mn1 O5 85.78(9) . . ?
O4B Mn1 O5 82.1(3) . . ?
O3 Mn1 O5 169.62(10) . . ?
O11 Mn1 O4A 89.38(8) . . ?
O2 Mn1 O4A 169.98(9) . . ?
O4B Mn1 O4A 17.6(3) . . ?
O3 Mn1 O4A 90.80(10) . . ?
O5 Mn1 O4A 99.06(11) . . ?
O11 Mn1 O1 172.05(7) . . ?
O2 Mn1 O1 88.93(7) . . ?
O4B Mn1 O1 86.4(2) . . ?
O3 Mn1 O1 91.73(7) . . ?
O5 Mn1 O1 86.36(8) . . ?
O4A Mn1 O1 82.67(8) . . ?
Mn1 O1 H1O1 119.2 . . ?
Mn1 O1 H2O1 109.6 . . ?
H1O1 O1 H2O1 109.2 . . ?
Mn1 O2 H1O2 123.4 . . ?
Mn1 O2 H2O2 138.5 . . ?
H1O2 O2 H2O2 93.8 . . ?
Mn1 O3 H1O3 128.2 . . ?
Mn1 O3 H2O3 120.5 . . ?
H1O3 O3 H2O3 107.4 . . ?
O4B O4A Mn1 77.2(8) . . ?
O4B O4A H1O4 73.9 . . ?
Mn1 O4A H1O4 97.9 . . ?
O4B O4A H2O4 61.4 . . ?
Mn1 O4A H2O4 126.0 . . ?
H1O4 O4A H2O4 101.9 . . ?
O4A O4B Mn1 85.1(8) . . ?
O4A O4B H1O4 67.9 . . ?
Mn1 O4B H1O4 99.5 . . ?
O4A O4B H2O4 78.8 . . ?
Mn1 O4B H2O4 140.8 . . ?
H1O4 O4B H2O4 107.0 . . ?
Mn1 O5 H1O5 116.8 . . ?
Mn1 O5 H2O5 132.1 . . ?
H1O5 O5 H2O5 107.7 . . ?
O13 P1 O12 113.95(11) . . ?
O13 P1 O11 111.02(10) . . ?
O12 P1 O11 111.24(10) . . ?
O13 P1 C8 108.63(11) . . ?
O12 P1 C8 105.49(11) . . ?
O11 P1 C8 106.02(11) . . ?
P1 O11 Mn1 136.76(11) . . ?
N1 C8 P1 113.80(17) . . ?
N1 C8 H81 108.8 . . ?
P1 C8 H81 108.8 . . ?
N1 C8 H82 108.8 . . ?
P1 C8 H82 108.8 . . ?
H81 C8 H82 107.7 . . ?
C2 N1 C7 109.6(2) . 2_756 ?
C2 N1 C8 110.7(2) . . ?
C7 N1 C8 111.7(2) 2_756 . ?
N1 C2 C3 111.6(2) . . ?
N1 C2 H21 109.3 . . ?
C3 C2 H21 109.3 . . ?
N1 C2 H22 109.3 . . ?
C3 C2 H22 109.3 . . ?
H21 C2 H22 108.0 . . ?
N4 C3 C2 108.8(2) . . ?
N4 C3 H31 109.9 . . ?
C2 C3 H31 109.9 . . ?
N4 C3 H32 109.9 . . ?
C2 C3 H32 109.9 . . ?
H31 C3 H32 108.3 . . ?
C3 N4 C5 115.9(2) . . ?
C3 N4 H41 108.3 . . ?
C5 N4 H41 108.3 . . ?
C3 N4 H42 108.3 . . ?
C5 N4 H42 108.3 . . ?
H41 N4 H42 107.4 . . ?
N4 C5 C6 111.8(2) . . ?
N4 C5 H51 109.3 . . ?
C6 C5 H51 109.3 . . ?
N4 C5 H52 109.3 . . ?
C6 C5 H52 109.3 . . ?
H51 C5 H52 107.9 . . ?
C5 C6 C7 115.2(2) . . ?
C5 C6 H61 108.5 . . ?
C7 C6 H61 108.5 . . ?
C5 C6 H62 108.5 . . ?
C7 C6 H62 108.5 . . ?
H61 C6 H62 107.5 . . ?
N1 C7 C6 113.4(2) 2_756 . ?
N1 C7 H71 108.9 2_756 . ?
C6 C7 H71 108.9 . . ?
N1 C7 H72 108.9 2_756 . ?
C6 C7 H72 108.9 . . ?
H71 C7 H72 107.7 . . ?
O23 P2 O21 112.76(12) . . ?
O23 P2 O22 111.63(14) . . ?
O21 P2 O22 111.37(11) . . ?
O23 P2 C18 106.94(12) . . ?
O21 P2 C18 106.15(11) . . ?
O22 P2 C18 107.60(12) . . ?
N11 C18 P2 112.26(18) . . ?
N11 C18 H181 109.2 . . ?
P2 C18 H181 109.2 . . ?
N11 C18 H182 109.2 . . ?
P2 C18 H182 109.2 . . ?
H181 C18 H182 107.9 . . ?
C12 N11 C17 109.7(2) . 2_765 ?
C12 N11 C18 111.1(2) . . ?
C17 N11 C18 111.5(2) 2_765 . ?
N11 C12 C13 109.0(4) . . ?
N11 C12 C13B 119.0(7) . . ?
C13 C12 C13B 20.0(5) . . ?
N11 C12 H121 109.9 . . ?
C13 C12 H121 109.9 . . ?
C13B C12 H121 89.9 . . ?
N11 C12 H122 109.9 . . ?
C13 C12 H122 109.9 . . ?
C13B C12 H122 117.4 . . ?
H121 C12 H122 108.3 . . ?
N14 C13 C12 109.9(6) . . ?
N14 C13 H131 109.7 . . ?
C12 C13 H131 109.7 . . ?
N14 C13 H132 109.7 . . ?
C12 C13 H132 109.7 . . ?
H131 C13 H132 108.2 . . ?
C13 N14 C15 114.0(6) . . ?
C13 N14 H141 108.7 . . ?
C15 N14 H141 108.7 . . ?
C13 N14 H142 108.7 . . ?
C15 N14 H142 108.7 . . ?
H141 N14 H142 107.6 . . ?
N14 C15 C16 110.9(5) . . ?
N14 C15 H151 109.5 . . ?
C16 C15 H151 109.5 . . ?
N14 C15 H152 109.5 . . ?
C16 C15 H152 109.5 . . ?
H151 C15 H152 108.0 . . ?
C15 C16 C17 113.2(5) . . ?
C15 C16 H161 108.9 . . ?
C17 C16 H161 108.9 . . ?
C15 C16 H162 108.9 . . ?
C17 C16 H162 108.9 . . ?
H161 C16 H162 107.7 . . ?
C12 C13B C14B 117.9(8) . . ?
C12 C13B H133 107.8 . . ?
C14B C13B H133 107.8 . . ?
C12 C13B H134 107.8 . . ?
C14B C13B H134 107.8 . . ?
H133 C13B H134 107.2 . . ?
N15B C14B C13B 106.8(8) . . ?
N15B C14B H143 110.4 . . ?
C13B C14B H143 110.4 . . ?
N15B C14B H144 110.4 . . ?
C13B C14B H144 110.4 . . ?
H143 C14B H144 108.6 . . ?
C14B N15B C16B 116.7(9) . . ?
C14B N15B H153 108.1 . . ?
C16B N15B H153 108.1 . . ?
C14B N15B H154 108.1 . . ?
C16B N15B H154 108.1 . . ?
H153 N15B H154 107.3 . . ?
C17 C16B N15B 118.0(8) . . ?
C17 C16B H163 107.8 . . ?
N15B C16B H163 107.8 . . ?
C17 C16B H164 107.8 . . ?
N15B C16B H164 107.8 . . ?
H163 C16B H164 107.1 . . ?
C16B C17 N11 104.4(4) . 2_765 ?
C16B C17 C16 23.2(3) . . ?
N11 C17 C16 117.1(3) 2_765 . ?
C16B C17 H171 131.2 . . ?
N11 C17 H171 108.0 2_765 . ?
C16 C17 H171 108.0 . . ?
C16B C17 H172 95.9 . . ?
N11 C17 H172 108.0 2_765 . ?
C16 C17 H172 108.0 . . ?
H171 C17 H172 107.3 . . ?
H1W1 O1W H2W1 105.3 . . ?
H1W2 O2W H2W2 108.7 . . ?
H1W3 O3W H2W3 98.2 . . ?
H1W4 O4W H2W4 102.2 . . ?
H1W5 O5W H2W5 102.9 . . ?
H1W6 O6W H2W6 109.2 . . ?
H1W7 O7W H2W7 102.3 . . ?
H1W8 O8W H2W8 126.0 . . ?
H1W9 O9W H2W9 119.4 . . ?
H10W O10W H10V 137.0 . . ?
H11W O11W H11V 115.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.1227(17) . ?
Mn1 O2 2.1458(19) . ?
Mn1 O4B 2.153(8) . ?
Mn1 O3 2.164(2) . ?
Mn1 O5 2.196(2) . ?
Mn1 O4A 2.200(3) . ?
Mn1 O1 2.2459(18) . ?
O1 H1O1 0.8906 . ?
O1 H2O1 0.8665 . ?
O2 H1O2 0.9543 . ?
O2 H2O2 0.8781 . ?
O3 H1O3 0.8807 . ?
O3 H2O3 0.9994 . ?
O4A O4B 0.669(10) . ?
O4A H1O4 1.0013 . ?
O4A H2O4 1.0275 . ?
O4B H1O4 1.0381 . ?
O4B H2O4 0.9199 . ?
O5 H1O5 0.9179 . ?
O5 H2O5 0.7462 . ?
P1 O13 1.5186(19) . ?
P1 O12 1.5326(19) . ?
P1 O11 1.5400(18) . ?
P1 C8 1.826(3) . ?
C8 N1 1.488(3) . ?
C8 H81 0.9700 . ?
C8 H82 0.9700 . ?
N1 C2 1.473(3) . ?
N1 C7 1.477(4) 2_756 ?
C2 C3 1.513(4) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
C3 N4 1.484(3) . ?
C3 H31 0.9700 . ?
C3 H32 0.9700 . ?
N4 C5 1.487(4) . ?
N4 H41 0.9000 . ?
N4 H42 0.9000 . ?
C5 C6 1.513(4) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 C7 1.531(4) . ?
C6 H61 0.9700 . ?
C6 H62 0.9700 . ?
C7 N1 1.477(4) 2_756 ?
C7 H71 0.9700 . ?
C7 H72 0.9700 . ?
P2 O23 1.515(2) . ?
P2 O21 1.5238(19) . ?
P2 O22 1.530(2) . ?
P2 C18 1.820(3) . ?
C18 N11 1.481(3) . ?
C18 H181 0.9700 . ?
C18 H182 0.9700 . ?
N11 C12 1.472(4) . ?
N11 C17 1.476(4) 2_765 ?
C12 C13 1.512(8) . ?
C12 C13B 1.525(10) . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
C13 N14 1.473(10) . ?
C13 H131 0.9700 . ?
C13 H132 0.9700 . ?
N14 C15 1.485(8) . ?
N14 H141 0.9000 . ?
N14 H142 0.9000 . ?
C15 C16 1.517(8) . ?
C15 H151 0.9700 . ?
C15 H152 0.9700 . ?
C16 C17 1.625(7) . ?
C16 H161 0.9700 . ?
C16 H162 0.9700 . ?
C13B C14B 1.564(13) . ?
C13B H133 0.9700 . ?
C13B H134 0.9700 . ?
C14B N15B 1.486(13) . ?
C14B H143 0.9700 . ?
C14B H144 0.9700 . ?
N15B C16B 1.487(14) . ?
N15B H153 0.9000 . ?
N15B H154 0.9000 . ?
C16B C17 1.388(10) . ?
C16B H163 0.9700 . ?
C16B H164 0.9700 . ?
C17 N11 1.476(4) 2_765 ?
C17 H171 0.9700 . ?
C17 H172 0.9700 . ?
O1W H1W1 0.9373 . ?
O1W H2W1 0.9348 . ?
O2W H1W2 0.9246 . ?
O2W H2W2 1.0076 . ?
O3W H1W3 0.8853 . ?
O3W H2W3 0.9210 . ?
O4W H1W4 0.9365 . ?
O4W H2W4 1.0477 . ?
O5W H1W5 0.8888 . ?
O5W H2W5 0.9657 . ?
O6W H1W6 0.9307 . ?
O6W H2W6 0.9997 . ?
O7W H1W7 0.8774 . ?
O7W H2W7 0.9641 . ?
O8W H1W8 0.9549 . ?
O8W H2W8 0.8502 . ?
O9W H1W9 0.9069 . ?
O9W H2W9 0.9340 . ?
O10W H10W 0.9735 . ?
O10W H10V 0.8499 . ?
O11W H11W 1.0440 . ?
O11W H11V 0.8173 . ?
