#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:39:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715727.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_7715727
loop_
_publ_author_name
'Dan, Wenyan'
'Chen, Zhenxia'
'Ling, Yun'
'Jia, Yu'
'Yang, Yongtai'
'Liu, Xiaofeng'
'Deng, Mingli'
_publ_section_title
;
 Discovery of two predictable (3,18)-connected topologies based on
 Wells-Dawson type cages for the design of porous metal
 phosphonocarboxylate frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7734
_journal_page_last               7741
_journal_paper_doi               10.1039/d4dt00590b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C210 H214 Mn24 N12 O107 P12, (H2O)'
_chemical_formula_sum            'C210 H216 Mn24 N12 O108 P12'
_chemical_formula_weight         6308.12
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-03 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.4015(2)
_cell_length_b                   17.4015(2)
_cell_length_c                   27.7085(6)
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.59
_cell_volume                     7266.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.014
_diffrn_reflns_theta_min         2.586
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             3194
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6574
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0937P)²+36.9931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4248
_reflns_number_total             4794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00590b2.cif
_cod_data_source_block           230721b_a_sq
_cod_depositor_comments
'Adding full bibliography for 7715722--7715727.cif.'
_cod_database_code               7715727
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.31162(4) -0.14285(4) 0.80104(2) 0.01563(17) Uani 1 1 d . U . . .
Mn2 Mn 0.54847(3) 0.21274(3) 0.40365(2) 0.01201(16) Uani 1 1 d . . . . .
P1 P 0.34302(6) -0.15293(6) 0.67757(3) 0.0119(2) Uani 1 1 d . U . . .
O1 O 0.33921(18) -0.1424(2) 0.73137(9) 0.0231(6) Uani 1 1 d . U . . .
O2 O 0.42228(16) -0.16250(16) 0.66244(8) 0.0143(5) Uani 1 1 d . U . . .
O3 O 0.25558(16) -0.22995(16) 0.65844(9) 0.0152(5) Uani 1 1 d . U . . .
O4 O 0.49178(18) 0.26950(18) 0.44759(9) 0.0205(6) Uani 1 1 d . U . . .
O5 O 0.57901(17) 0.41166(17) 0.46885(9) 0.0200(5) Uani 1 1 d . U . . .
O6 O 0.34272(18) 0.42856(17) 0.59297(9) 0.0195(5) Uani 1 1 d . U . . .
O7 O 0.3699(2) 0.3879(2) 0.66454(10) 0.0292(7) Uani 1 1 d . U . . .
O8 O 0.666667 0.333333 0.39026(15) 0.0125(8) Uani 1 3 d S T P . .
H8 H 0.709960 0.345100 0.363628 0.015 Uiso 0.3333 1 d R U P . .
O9 O 0.2034(2) -0.1143(2) 0.78644(12) 0.0366(8) Uani 1 1 d . U . . .
C1 C 0.3607(2) -0.04967(16) 0.65002(11) 0.0197(7) Uani 1 1 d DG U . . .
C2 C 0.4076(5) -0.0192(3) 0.60705(19) 0.0177(11) Uani 0.531(17) 1 d DG U P A 1
H2 H 0.428386 -0.053472 0.590859 0.021 Uiso 0.531(17) 1 calc R U P A 1
C3 C 0.4242(5) 0.0614(3) 0.58777(19) 0.0198(11) Uani 0.531(17) 1 d DG U P A 1
H3 H 0.456250 0.082233 0.558398 0.024 Uiso 0.531(17) 1 calc R U P A 1
C4 C 0.3938(2) 0.11155(17) 0.61145(11) 0.0231(7) Uani 1 1 d DG U . A .
C5 C 0.3469(6) 0.0811(4) 0.6544(2) 0.0246(12) Uani 0.531(17) 1 d DG U P A 1
H5 H 0.326183 0.115360 0.670607 0.029 Uiso 0.531(17) 1 calc R U P A 1
C6 C 0.3304(6) 0.0005(4) 0.6737(2) 0.0246(12) Uani 0.531(17) 1 d DG U P A 1
H6 H 0.298317 -0.020344 0.703068 0.030 Uiso 0.531(17) 1 calc R U P A 1
C2A C 0.4267(5) -0.0054(5) 0.6164(3) 0.0190(12) Uani 0.469(17) 1 d D U P A 2
H2A H 0.462360 -0.029950 0.606878 0.023 Uiso 0.469(17) 1 calc R U P A 2
C3A C 0.4426(6) 0.0737(5) 0.5962(3) 0.0192(12) Uani 0.469(17) 1 d D U P A 2
H3A H 0.486732 0.101713 0.572053 0.023 Uiso 0.469(17) 1 calc R U P A 2
C5A C 0.3224(6) 0.0653(6) 0.6431(4) 0.0241(12) Uani 0.469(17) 1 d D U P A 2
H5A H 0.284683 0.088372 0.650991 0.029 Uiso 0.469(17) 1 calc R U P A 2
C6A C 0.3070(7) -0.0146(6) 0.6631(4) 0.0243(12) Uani 0.469(17) 1 d D U P A 2
H6A H 0.259999 -0.045271 0.685468 0.029 Uiso 0.469(17) 1 calc R U P A 2
N1W N 0.5339(6) 0.4661(6) 0.750000 0.080(5) Uani 0.393(14) 2 d S TU P B 1
H1WA H 0.490764 0.458449 0.771216 0.096 Uiso 0.196(7) 1 calc R U P B 1
H1WB H 0.541548 0.509236 0.728785 0.096 Uiso 0.196(7) 1 calc R U P B 1
N1X N 0.576(2) 0.424(2) 0.750000 0.081(7) Uani 0.107(14) 2 d S TU P B 2
H1XA H 0.619427 0.430655 0.729078 0.097 Uiso 0.054(7) 1 calc R U P B 2
H1XB H 0.569340 0.380573 0.770923 0.097 Uiso 0.054(7) 1 calc R U P B 2
C2W C 0.5070(15) 0.3891(15) 0.7255(7) 0.101(5) Uani 0.5 1 d . U P . .
H2WA H 0.451505 0.372609 0.708484 0.151 Uiso 0.393(14) 1 calc R U P B 1
H2WB H 0.552711 0.397301 0.702072 0.151 Uiso 0.393(14) 1 calc R U P B 1
H2WC H 0.497455 0.342041 0.748240 0.151 Uiso 0.393(14) 1 calc R U P B 1
H2WD H 0.499027 0.334465 0.710698 0.151 Uiso 0.107(14) 1 calc R U P B 2
H2WE H 0.456162 0.375186 0.746316 0.151 Uiso 0.107(14) 1 calc R U P B 2
H2WF H 0.511423 0.430441 0.700149 0.151 Uiso 0.107(14) 1 calc R U P B 2
O10 O 0.333333 -0.333333 0.750000 0.067(7) Uani 0.5 6 d DS T P . .
H10A H 0.351700 -0.281390 0.760730 0.100 Uiso 0.25 1 d DR U P . .
N2 N 0.1616(7) -0.1419(7) 0.9419(4) 0.065(2) Uani 0.5 1 d D U P C -1
H2B H 0.192181 -0.171615 0.940897 0.078 Uiso 0.5 1 calc R U P C -1
H2C H 0.166254 -0.116821 0.912465 0.078 Uiso 0.5 1 calc R U P C -1
C2S C 0.2024(8) -0.0702(8) 0.9791(5) 0.065(3) Uani 0.5 1 d D U P C -1
H2SA H 0.264778 -0.029829 0.970910 0.098 Uiso 0.5 1 calc R U P C -1
H2SB H 0.170509 -0.037108 0.979883 0.098 Uiso 0.5 1 calc R U P C -1
H2SC H 0.198718 -0.096724 1.010817 0.098 Uiso 0.5 1 calc R U P C -1
C3S C 0.0660(7) -0.2063(8) 0.9521(6) 0.083(3) Uani 0.5 1 d D U P C -1
H3SA H 0.042263 -0.251856 0.926815 0.124 Uiso 0.5 1 calc R U P C -1
H3SB H 0.060642 -0.234484 0.983467 0.124 Uiso 0.5 1 calc R U P C -1
H3SC H 0.032434 -0.174868 0.952533 0.124 Uiso 0.5 1 calc R U P C -1
C7 C 0.4129(3) 0.1997(3) 0.58995(14) 0.0218(8) Uani 1 1 d . U . . .
C8 C 0.4550(3) 0.2283(3) 0.54536(14) 0.0212(8) Uani 1 1 d . U . . .
H8A H 0.471092 0.191409 0.528025 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4741(2) 0.3098(2) 0.52549(13) 0.0174(7) Uani 1 1 d . U . . .
C10 C 0.4476(2) 0.3631(2) 0.54924(13) 0.0158(7) Uani 1 1 d . U . . .
H10 H 0.459018 0.417923 0.535582 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4038(3) 0.3348(2) 0.59352(13) 0.0178(7) Uani 1 1 d . U . . .
C12 C 0.3883(3) 0.2550(2) 0.61404(14) 0.0211(8) Uani 1 1 d . U . . .
H12 H 0.360574 0.237911 0.644776 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5190(2) 0.3335(2) 0.47718(12) 0.0158(7) Uani 1 1 d . U . . .
C14 C 0.3699(3) 0.3880(2) 0.61874(13) 0.0193(7) Uani 1 1 d . U . . .
C1B_1 C 0.1870(10) -0.0567(9) 0.8102(5) 0.063(3) Uani 0.5 1 d D U P D 2
C2B_1 C 0.1818(16) 0.0150(13) 0.7798(7) 0.106(5) Uani 0.5 1 d D U P D 2
H2BA_1 H 0.169662 0.052722 0.801022 0.159 Uiso 0.5 1 calc R U P D 2
H2BB_1 H 0.238452 0.051417 0.763164 0.159 Uiso 0.5 1 calc R U P D 2
H2BC_1 H 0.134150 -0.013651 0.755962 0.159 Uiso 0.5 1 calc R U P D 2
O1B_1 O 0.1727(9) -0.0544(8) 0.8593(3) 0.082(3) Uani 0.5 1 d . U P D 2
C1A_1 C 0.1430(5) -0.1430(5) 0.750000 0.058(3) Uani 0.5 2 d DS TU P D 1
C2A_1 C 0.0917(6) -0.0917(6) 0.750000 0.100(6) Uani 0.5 2 d DS TU P D 1
H2AA_1 H 0.048552 -0.113224 0.723552 0.150 Uiso 0.25 1 calc R U P D 1
H2AB_1 H 0.060584 -0.101191 0.780811 0.150 Uiso 0.25 1 calc R U P D 1
H2AC_1 H 0.133528 -0.028248 0.745637 0.150 Uiso 0.25 1 calc R U P D 1
N1_4 N 0.137(2) -0.0741(15) 0.9249(8) 0.090(4) Uani 0.25 1 d D U P C 1
H1A_4 H 0.190511 -0.040163 0.939258 0.108 Uiso 0.25 1 calc R U P C 1
H1B_4 H 0.094217 -0.082458 0.946777 0.108 Uiso 0.25 1 calc R U P C 1
C1_4 C 0.127(2) -0.1621(16) 0.9124(12) 0.077(4) Uani 0.25 1 d D U P C 1
H1C_4 H 0.131962 -0.190665 0.941723 0.115 Uiso 0.25 1 calc R U P C 1
H1D_4 H 0.068405 -0.199787 0.897696 0.115 Uiso 0.25 1 calc R U P C 1
H1E_4 H 0.173267 -0.153729 0.889507 0.115 Uiso 0.25 1 calc R U P C 1
C2_4 C 0.130(3) -0.025(2) 0.8822(12) 0.107(9) Uani 0.25 1 d D U P C 1
H2A_4 H 0.136924 0.032057 0.892916 0.161 Uiso 0.25 1 calc R U P C 1
H2B_4 H 0.176359 -0.014185 0.858859 0.161 Uiso 0.25 1 calc R U P C 1
H2C_4 H 0.071497 -0.060243 0.867048 0.161 Uiso 0.25 1 calc R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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
O1 Mn1 O3 125.21(11) . 4_556 ?
O1 Mn1 O7 116.35(12) . 6_556 ?
O3 Mn1 O7 118.44(11) 4_556 6_556 ?
O1 Mn1 O9 93.01(12) . . ?
O3 Mn1 O9 93.06(12) 4_556 . ?
O7 Mn1 O9 82.89(13) 6_556 . ?
O1 Mn1 O2 103.19(10) . 5_656 ?
O3 Mn1 O2 80.50(9) 4_556 5_656 ?
O7 Mn1 O2 86.78(10) 6_556 5_656 ?
O9 Mn1 O2 163.43(11) . 5_656 ?
O1 Mn1 Mn2 141.86(9) . 11_556 ?
O3 Mn1 Mn2 47.24(7) 4_556 11_556 ?
O7 Mn1 Mn2 84.43(8) 6_556 11_556 ?
O9 Mn1 Mn2 122.40(9) . 11_556 ?
O2 Mn1 Mn2 43.26(6) 5_656 11_556 ?
O4 Mn2 O8 95.03(10) . . ?
O4 Mn2 O6 90.86(10) . 8_556 ?
O8 Mn2 O6 172.16(13) . 8_556 ?
O4 Mn2 O2 158.14(10) . 7_656 ?
O8 Mn2 O2 86.82(11) . 7_656 ?
O6 Mn2 O2 85.79(10) 8_556 7_656 ?
O4 Mn2 O5 89.97(10) . 2_655 ?
O8 Mn2 O5 100.05(11) . 2_655 ?
O6 Mn2 O5 85.10(10) 8_556 2_655 ?
O2 Mn2 O5 111.20(10) 7_656 2_655 ?
O4 Mn2 O3 82.66(10) . 9_556 ?
O8 Mn2 O3 86.16(10) . 9_556 ?
O6 Mn2 O3 89.47(9) 8_556 9_556 ?
O2 Mn2 O3 75.72(9) 7_656 9_556 ?
O5 Mn2 O3 170.79(9) 2_655 9_556 ?
O4 Mn2 Mn1 115.01(8) . 11 ?
O8 Mn2 Mn1 106.28(11) . 11 ?
O6 Mn2 Mn1 66.41(7) 8_556 11 ?
O2 Mn2 Mn1 44.29(6) 7_656 11 ?
O5 Mn2 Mn1 141.24(7) 2_655 11 ?
O3 Mn2 Mn1 40.56(6) 9_556 11 ?
O1 P1 O2 112.43(15) . . ?
O1 P1 O3 111.30(15) . . ?
O2 P1 O3 111.41(14) . . ?
O1 P1 C1 106.80(16) . . ?
O2 P1 C1 105.92(14) . . ?
O3 P1 C1 108.66(15) . . ?
P1 O1 Mn1 170.01(19) . . ?
P1 O2 Mn2 132.35(14) . 7_656 ?
P1 O2 Mn1 135.03(14) . 5_656 ?
Mn2 O2 Mn1 92.45(9) 7_656 5_656 ?
P1 O3 Mn1 126.45(14) . 4_556 ?
P1 O3 Mn2 136.41(14) . 8_556 ?
Mn1 O3 Mn2 92.20(9) 4_556 8_556 ?
C13 O4 Mn2 137.0(2) . . ?
C13 O5 Mn2 123.6(2) . 3_665 ?
C14 O6 Mn2 138.0(2) . 9_556 ?
C14 O7 Mn1 116.8(2) . 6_556 ?
Mn2 O8 Mn2 116.98(6) 2_655 3_665 ?
Mn2 O8 Mn2 116.98(6) 2_655 . ?
Mn2 O8 Mn2 116.98(6) 3_665 . ?
Mn2 O8 H8 59.1 2_655 . ?
Mn2 O8 H8 108.1 3_665 . ?
Mn2 O8 H8 126.4 . . ?
C1B_1 O9 Mn1 126.9(6) . . ?
C1A_1 O9 Mn1 130.0(7) . . ?
C2 C1 C6 120.0 . . ?
C2A C1 C6A 119.0(5) . . ?
C2A C1 P1 121.0(4) . . ?
C2 C1 P1 120.67(17) . . ?
C6 C1 P1 119.26(17) . . ?
C6A C1 P1 120.0(4) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3A C4 C5A 120.0(5) . . ?
C3A C4 C7 119.2(4) . . ?
C5 C4 C7 120.7(2) . . ?
C3 C4 C7 119.3(2) . . ?
C5A C4 C7 120.6(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C2A C3A 121.8(7) . . ?
C1 C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C4 C3A C2A 119.3(6) . . ?
C4 C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C6A C5A C4 119.6(7) . . ?
C6A C5A H5A 120.2 . . ?
C4 C5A H5A 120.2 . . ?
C5A C6A C1 119.8(7) . . ?
C5A C6A H6A 120.1 . . ?
C1 C6A H6A 120.1 . . ?
C2W N1W C2W 113(2) . 4_666 ?
C2W N1W H1WA 109.1 . . ?
C2W N1W H1WA 109.1 4_666 . ?
C2W N1W H1WB 109.1 . . ?
C2W N1W H1WB 109.1 4_666 . ?
H1WA N1W H1WB 107.8 . . ?
C2W N1X C2W 131(6) . 4_666 ?
C2W N1X H1XA 104.6 . . ?
C2W N1X H1XA 104.6 4_666 . ?
C2W N1X H1XB 104.6 . . ?
C2W N1X H1XB 104.6 4_666 . ?
H1XA N1X H1XB 105.7 . . ?
N1W C2W H2WA 109.5 . . ?
N1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
N1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
N1X C2W H2WD 109.5 . . ?
N1X C2W H2WE 109.5 . . ?
H2WD C2W H2WE 109.5 . . ?
N1X C2W H2WF 109.5 . . ?
H2WD C2W H2WF 109.5 . . ?
H2WE C2W H2WF 109.5 . . ?
H10A O10 H10A 108.4 . 2_545 ?
H10A O10 H10A 108.4 . 3_655 ?
H10A O10 H10A 108.4 2_545 3_655 ?
H10A O10 H10A 106.7 . 4_556 ?
H10A O10 H10A 45.1 2_545 4_556 ?
H10A O10 H10A 141.9 3_655 4_556 ?
H10A O10 H10A 45.1 . 5_656 ?
H10A O10 H10A 141.9 2_545 5_656 ?
H10A O10 H10A 106.7 3_655 5_656 ?
H10A O10 H10A 108.4 4_556 5_656 ?
H10A O10 H10A 141.9 . 6_546 ?
H10A O10 H10A 106.7 2_545 6_546 ?
H10A O10 H10A 45.1 3_655 6_546 ?
H10A O10 H10A 108.4 4_556 6_546 ?
H10A O10 H10A 108.4 5_656 6_546 ?
C1_4 N2 C2S 146.2(17) . . ?
C1_4 N2 C3S 68(2) . . ?
C2S N2 C3S 112.5(8) . . ?
C1_4 N2 N1_4 69.7(14) . . ?
C2S N2 N1_4 76.5(11) . . ?
C3S N2 N1_4 90.0(14) . . ?
C1_4 N2 H2B 101.7 . . ?
C2S N2 H2B 109.1 . . ?
C3S N2 H2B 109.1 . . ?
N1_4 N2 H2B 155.0 . . ?
C1_4 N2 H2C 46.3 . . ?
C2S N2 H2C 109.1 . . ?
C3S N2 H2C 109.1 . . ?
N1_4 N2 H2C 48.9 . . ?
H2B N2 H2C 107.8 . . ?
N2 C2S N1_4 52.3(9) . . ?
N2 C2S H2SA 109.5 . . ?
N1_4 C2S H2SA 106.2 . . ?
N2 C2S H2SB 109.5 . . ?
N1_4 C2S H2SB 61.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2 C2S H2SC 109.5 . . ?
N1_4 C2S H2SC 144.0 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1_4 C3S N2 38.6(13) . . ?
C1_4 C3S H3SA 77.8 . . ?
N2 C3S H3SA 109.5 . . ?
C1_4 C3S H3SB 143.1 . . ?
N2 C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C1_4 C3S H3SC 101.2 . . ?
N2 C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C8 C7 C12 117.6(3) . . ?
C8 C7 C4 121.2(3) . . ?
C12 C7 C4 121.2(3) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C13 122.6(3) . . ?
C8 C9 C13 117.2(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 C14 119.0(3) . . ?
C10 C11 C14 120.3(3) . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O5 C13 O4 125.2(3) . . ?
O5 C13 C9 120.0(3) . . ?
O4 C13 C9 114.9(3) . . ?
O6 C14 O7 124.9(3) . . ?
O6 C14 C11 117.4(3) . . ?
O7 C14 C11 117.7(3) . . ?
O9 C1B_1 O1B_1 127.7(10) . . ?
O9 C1B_1 C2B_1 117.1(12) . . ?
O1B_1 C1B_1 C2B_1 115.3(12) . . ?
C1B_1 C2B_1 H2BA_1 109.5 . . ?
C1B_1 C2B_1 H2BB_1 109.5 . . ?
H2BA_1 C2B_1 H2BB_1 109.5 . . ?
C1B_1 C2B_1 H2BC_1 109.5 . . ?
H2BA_1 C2B_1 H2BC_1 109.5 . . ?
H2BB_1 C2B_1 H2BC_1 109.5 . . ?
C1B_1 C2B_1 H2AA_1 73.8(12) . 4_556 ?
H2BA_1 C2B_1 H2AA_1 102.9 . 4_556 ?
H2BB_1 C2B_1 H2AA_1 143.5 . 4_556 ?
H2BC_1 C2B_1 H2AA_1 41.6 . 4_556 ?
O9 C1A_1 O9 138.8(13) . 4_556 ?
O9 C1A_1 C2A_1 110.6(6) . . ?
O9 C1A_1 C2A_1 110.6(6) 4_556 . ?
C1A_1 C2A_1 H2AA_1 109.5 . . ?
C1A_1 C2A_1 H2AB_1 109.5 . . ?
H2AA_1 C2A_1 H2AB_1 109.5 . . ?
C1A_1 C2A_1 H2AC_1 109.5 . . ?
H2AA_1 C2A_1 H2AC_1 109.5 . . ?
H2AB_1 C2A_1 H2AC_1 109.5 . . ?
C1A_1 C2A_1 H2AA_1 109.472(4) . 4_556 ?
H2AA_1 C2A_1 H2AA_1 141.1 . 4_556 ?
H2AB_1 C2A_1 H2AA_1 56.2 . 4_556 ?
H2AC_1 C2A_1 H2AA_1 56.3 . 4_556 ?
C1A_1 C2A_1 H2AB_1 109.474(3) . 4_556 ?
H2AA_1 C2A_1 H2AB_1 56.3 . 4_556 ?
H2AB_1 C2A_1 H2AB_1 141.1 . 4_556 ?
H2AC_1 C2A_1 H2AB_1 56.2 . 4_556 ?
H2AA_1 C2A_1 H2AB_1 109.5 4_556 4_556 ?
C1A_1 C2A_1 H2AC_1 109.472(6) . 4_556 ?
H2AA_1 C2A_1 H2AC_1 56.3 . 4_556 ?
H2AB_1 C2A_1 H2AC_1 56.2 . 4_556 ?
H2AC_1 C2A_1 H2AC_1 141.1 . 4_556 ?
H2AA_1 C2A_1 H2AC_1 109.5 4_556 4_556 ?
H2AB_1 C2A_1 H2AC_1 109.5 4_556 4_556 ?
C1_4 N1_4 C2_4 113.6(10) . . ?
C1_4 N1_4 N2 37.7(14) . . ?
C2_4 N1_4 N2 145(2) . . ?
C1_4 N1_4 C2S 88.9(17) . . ?
C2_4 N1_4 C2S 147(2) . . ?
N2 N1_4 C2S 51.2(8) . . ?
C1_4 N1_4 H1A_4 108.8 . . ?
C2_4 N1_4 H1A_4 108.8 . . ?
N2 N1_4 H1A_4 76.7 . . ?
C2S N1_4 H1A_4 38.2 . . ?
C1_4 N1_4 H1B_4 108.8 . . ?
C2_4 N1_4 H1B_4 108.8 . . ?
N2 N1_4 H1B_4 101.2 . . ?
C2S N1_4 H1B_4 84.6 . . ?
H1A_4 N1_4 H1B_4 107.7 . . ?
N2 C1_4 C3S 73(2) . . ?
N2 C1_4 N1_4 72.6(19) . . ?
C3S C1_4 N1_4 92.7(19) . . ?
N2 C1_4 H1C_4 44.6 . . ?
C3S C1_4 H1C_4 48.0 . . ?
N1_4 C1_4 H1C_4 109.5 . . ?
N2 C1_4 H1D_4 147.2 . . ?
C3S C1_4 H1D_4 74.0 . . ?
N1_4 C1_4 H1D_4 109.5 . . ?
H1C_4 C1_4 H1D_4 109.5 . . ?
N2 C1_4 H1E_4 99.9 . . ?
C3S C1_4 H1E_4 153.9 . . ?
N1_4 C1_4 H1E_4 109.5 . . ?
H1C_4 C1_4 H1E_4 109.5 . . ?
H1D_4 C1_4 H1E_4 109.5 . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
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 O1 1.988(3) . ?
Mn1 O3 2.083(2) 4_556 ?
Mn1 O7 2.111(3) 6_556 ?
Mn1 O9 2.211(3) . ?
Mn1 O2 2.238(2) 5_656 ?
Mn1 Mn2 3.2015(7) 11_556 ?
Mn2 O4 2.099(3) . ?
Mn2 O8 2.1109(9) . ?
Mn2 O6 2.152(3) 8_556 ?
Mn2 O2 2.196(2) 7_656 ?
Mn2 O5 2.218(3) 2_655 ?
Mn2 O3 2.352(2) 9_556 ?
P1 O1 1.507(3) . ?
P1 O2 1.528(3) . ?
P1 O3 1.534(3) . ?
P1 C1 1.831(2) . ?
O4 C13 1.269(4) . ?
O5 C13 1.254(5) . ?
O6 C14 1.251(5) . ?
O7 C14 1.269(5) . ?
O8 H8 0.9998 . ?
O9 C1B_1 1.344(13) . ?
O9 C1A_1 1.360(6) . ?
C1 C2A 1.376(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C6A 1.395(7) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C3A 1.375(7) . ?
C4 C5 1.3900 . ?
C4 C5A 1.401(7) . ?
C4 C7 1.520(4) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C2A C3A 1.380(7) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C5A C6A 1.393(8) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N1W C2W 1.36(2) . ?
N1W C2W 1.36(2) 4_666 ?
N1W H1WA 0.9100 . ?
N1W H1WB 0.9100 . ?
N1X C2W 1.24(3) . ?
N1X C2W 1.24(3) 4_666 ?
N1X H1XA 0.9100 . ?
N1X H1XB 0.9100 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
C2W H2WD 0.9800 . ?
C2W H2WE 0.9800 . ?
C2W H2WF 0.9800 . ?
O10 H10A 0.8477 . ?
O10 H10A 0.8478 2_545 ?
O10 H10A 0.8478 3_655 ?
O10 H10A 0.8478 4_556 ?
O10 H10A 0.8478 5_656 ?
O10 H10A 0.8478 6_546 ?
N2 C1_4 0.97(3) . ?
N2 C2S 1.494(9) . ?
N2 C3S 1.496(9) . ?
N2 N1_4 1.52(3) . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C2S N1_4 1.87(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C1_4 1.45(4) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C7 C8 1.395(5) . ?
C7 C12 1.403(5) . ?
C8 C9 1.397(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C13 1.500(5) . ?
C10 C11 1.398(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 C14 1.498(5) . ?
C12 H12 0.9500 . ?
C1B_1 O1B_1 1.387(16) . ?
C1B_1 C2B_1 1.545(9) . ?
C2B_1 H2BA_1 0.9800 . ?
C2B_1 H2BB_1 0.9800 . ?
C2B_1 H2BC_1 0.9800 . ?
C2B_1 H2AA_1 1.16(2) 4_556 ?
C1A_1 C2A_1 1.545(10) . ?
C2A_1 H2AA_1 0.9800 . ?
C2A_1 H2AB_1 0.9800 . ?
C2A_1 H2AC_1 0.9800 . ?
C2A_1 H2AA_1 0.9801 4_556 ?
C2A_1 H2AB_1 0.9799 4_556 ?
C2A_1 H2AC_1 0.9801 4_556 ?
N1_4 C1_4 1.493(10) . ?
N1_4 C2_4 1.502(10) . ?
N1_4 H1A_4 0.9100 . ?
N1_4 H1B_4 0.9100 . ?
C1_4 H1C_4 0.9800 . ?
C1_4 H1D_4 0.9800 . ?
C1_4 H1E_4 0.9800 . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O2 Mn2 161.86(18) . . . 7_656 ?
O3 P1 O2 Mn2 36.1(2) . . . 7_656 ?
C1 P1 O2 Mn2 -81.9(2) . . . 7_656 ?
O1 P1 O2 Mn1 -12.1(3) . . . 5_656 ?
O3 P1 O2 Mn1 -137.85(18) . . . 5_656 ?
C1 P1 O2 Mn1 104.2(2) . . . 5_656 ?
O1 P1 O3 Mn1 0.6(2) . . . 4_556 ?
O2 P1 O3 Mn1 126.92(17) . . . 4_556 ?
C1 P1 O3 Mn1 -116.76(18) . . . 4_556 ?
O1 P1 O3 Mn2 -147.1(2) . . . 8_556 ?
O2 P1 O3 Mn2 -20.8(3) . . . 8_556 ?
C1 P1 O3 Mn2 95.5(2) . . . 8_556 ?
O1 P1 C1 C2A 130.0(5) . . . . ?
O2 P1 C1 C2A 9.9(5) . . . . ?
O3 P1 C1 C2A -109.9(5) . . . . ?
O1 P1 C1 C2 149.1(5) . . . . ?
O2 P1 C1 C2 29.0(5) . . . . ?
O3 P1 C1 C2 -90.8(5) . . . . ?
O1 P1 C1 C6 -27.9(5) . . . . ?
O2 P1 C1 C6 -147.9(5) . . . . ?
O3 P1 C1 C6 92.3(5) . . . . ?
O1 P1 C1 C6A -49.9(6) . . . . ?
O2 P1 C1 C6A -170.0(6) . . . . ?
O3 P1 C1 C6A 70.2(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 179.7(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C7 C4 C5 C6 -179.7(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 177.0(2) . . . . ?
C6A C1 C2A C3A 1.6(3) . . . . ?
P1 C1 C2A C3A -178.2(3) . . . . ?
C5A C4 C3A C2A -7.0(5) . . . . ?
C7 C4 C3A C2A 178.6(3) . . . . ?
C1 C2A C3A C4 2.8(3) . . . . ?
C3A C4 C5A C6A 6.8(7) . . . . ?
C7 C4 C5A C6A -178.9(5) . . . . ?
C4 C5A C6A C1 -2.3(7) . . . . ?
C2A C1 C6A C5A -1.9(6) . . . . ?
P1 C1 C6A C5A 178.0(4) . . . . ?
C1_4 N2 C2S N1_4 0(4) . . . . ?
C3S N2 C2S N1_4 -84.2(16) . . . . ?
C2S N2 C3S C1_4 143.5(18) . . . . ?
N1_4 N2 C3S C1_4 68.1(15) . . . . ?
C3A C4 C7 C8 21.8(7) . . . . ?
C5 C4 C7 C8 -175.9(5) . . . . ?
C3 C4 C7 C8 4.4(7) . . . . ?
C5A C4 C7 C8 -152.5(7) . . . . ?
C3A C4 C7 C12 -158.6(6) . . . . ?
C5 C4 C7 C12 3.6(7) . . . . ?
C3 C4 C7 C12 -176.1(5) . . . . ?
C5A C4 C7 C12 27.1(7) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
C4 C7 C8 C9 -179.1(4) . . . . ?
C7 C8 C9 C10 -2.8(6) . . . . ?
C7 C8 C9 C13 -179.6(4) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C13 C9 C10 C11 178.1(3) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C9 C10 C11 C14 -176.6(3) . . . . ?
C10 C11 C12 C7 -2.6(6) . . . . ?
C14 C11 C12 C7 175.2(4) . . . . ?
C8 C7 C12 C11 1.3(6) . . . . ?
C4 C7 C12 C11 -178.3(4) . . . . ?
Mn2 O5 C13 O4 -8.8(5) 3_665 . . . ?
Mn2 O5 C13 C9 170.5(2) 3_665 . . . ?
Mn2 O4 C13 O5 51.1(6) . . . . ?
Mn2 O4 C13 C9 -128.3(3) . . . . ?
C10 C9 C13 O5 43.2(5) . . . . ?
C8 C9 C13 O5 -140.1(4) . . . . ?
C10 C9 C13 O4 -137.3(4) . . . . ?
C8 C9 C13 O4 39.3(5) . . . . ?
Mn2 O6 C14 O7 31.8(6) 9_556 . . . ?
Mn2 O6 C14 C11 -149.0(3) 9_556 . . . ?
Mn1 O7 C14 O6 4.3(5) 6_556 . . . ?
Mn1 O7 C14 C11 -174.9(3) 6_556 . . . ?
C12 C11 C14 O6 -144.3(4) . . . . ?
C10 C11 C14 O6 33.4(5) . . . . ?
C12 C11 C14 O7 34.9(6) . . . . ?
C10 C11 C14 O7 -147.3(4) . . . . ?
Mn1 O9 C1B_1 O1B_1 -56.1(18) . . . . ?
Mn1 O9 C1B_1 C2B_1 124.9(12) . . . . ?
Mn1 O9 C1A_1 O9 10.3(2) . . . 4_556 ?
Mn1 O9 C1A_1 C2A_1 -169.7(2) . . . . ?
C2S N2 N1_4 C1_4 -180(2) . . . . ?
C3S N2 N1_4 C1_4 -67(2) . . . . ?
C1_4 N2 N1_4 C2_4 -44(5) . . . . ?
C2S N2 N1_4 C2_4 136(5) . . . . ?
C3S N2 N1_4 C2_4 -111(5) . . . . ?
C1_4 N2 N1_4 C2S 180(2) . . . . ?
C3S N2 N1_4 C2S 113.2(9) . . . . ?
N2 C2S N1_4 C1_4 0.1(15) . . . . ?
N2 C2S N1_4 C2_4 -134(4) . . . . ?
C2S N2 C1_4 C3S -98(3) . . . . ?
N1_4 N2 C1_4 C3S -98.4(16) . . . . ?
C2S N2 C1_4 N1_4 0(4) . . . . ?
C3S N2 C1_4 N1_4 98.4(17) . . . . ?
N2 C3S C1_4 N1_4 -70.9(19) . . . . ?
C2_4 N1_4 C1_4 N2 155(3) . . . . ?
C2S N1_4 C1_4 N2 -0.1(19) . . . . ?
C2_4 N1_4 C1_4 C3S -134(3) . . . . ?
N2 N1_4 C1_4 C3S 71(2) . . . . ?
C2S N1_4 C1_4 C3S 71.4(18) . . . . ?
