#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:39:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293101 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715726.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_7715726
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_sum            'C114 H130 Mn12 N12 O50 P6'
_chemical_formula_weight         3313.39
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_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            3
_cell_length_a                   17.364(6)
_cell_length_b                   17.364(6)
_cell_length_c                   41.589(12)
_cell_measurement_reflns_used    1088
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.44
_cell_measurement_theta_min      2.768
_cell_volume                     10859(6)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2056
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            22198
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.440
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     978
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1183P)²+8.2204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2465
_reflns_number_total             4270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00590b2.cif
_cod_data_source_block           mo_21125a_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7715722--7715727.cif.'
_cod_original_cell_volume        10859(8)
_cod_database_code               7715726
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.34786(9) 0.47882(9) 0.69990(3) 0.0268(4) Uani 1 1 d D U . . .
Mn2 Mn 0.33851(8) -0.21121(7) 0.56285(3) 0.0166(3) Uani 1 1 d . U . . .
P1 P 0.33112(14) 0.49106(13) 0.61824(5) 0.0175(5) Uani 1 1 d . U . . .
O1 O 0.3143(4) 0.4743(4) 0.65406(15) 0.0318(14) Uani 1 1 d . U . . .
O2 O 0.2467(3) 0.4801(3) 0.60244(13) 0.0199(13) Uani 1 1 d . U . . .
O3 O 0.4122(3) 0.5812(3) 0.61009(14) 0.0199(13) Uani 1 1 d . U . . .
O4 O 0.3544(4) -0.0822(4) 0.56251(15) 0.0298(14) Uani 1 1 d . U . . .
O5 O 0.3722(5) -0.0206(4) 0.61093(15) 0.0351(16) Uani 1 1 d . U . . .
O6 O 0.5751(4) 0.1675(4) 0.47989(14) 0.0295(14) Uani 1 1 d . U . . .
O7 O 0.4919(4) 0.2279(4) 0.46865(14) 0.0299(14) Uani 1 1 d . U . . .
O8 O 0.333333 -0.333333 0.5721(2) 0.016(2) Uani 1 3 d S TU P . .
H8 H 0.333333 -0.333331 0.595635 0.024 Uiso 1 3 calc R U P . .
C1 C 0.3528(5) 0.4075(5) 0.60224(17) 0.0235(16) Uani 1 1 d D U . . .
C2 C 0.3831(13) 0.4125(16) 0.5711(4) 0.024(3) Uani 0.335(18) 1 d D U P A 1
H2 H 0.390296 0.459127 0.558004 0.029 Uiso 0.335(18) 1 calc R U P A 1
C3 C 0.4030(14) 0.3506(11) 0.5587(5) 0.023(3) Uani 0.335(18) 1 d D U P A 1
H3 H 0.422814 0.355892 0.537561 0.027 Uiso 0.335(18) 1 calc R U P A 1
C4 C 0.3935(5) 0.2806(5) 0.57762(17) 0.0243(16) Uani 1 1 d D U . . .
C5 C 0.3639(13) 0.2741(15) 0.6091(4) 0.027(3) Uani 0.335(18) 1 d D U P A 1
H5 H 0.357293 0.227584 0.622035 0.033 Uiso 0.335(18) 1 calc R U P A 1
C6 C 0.3439(14) 0.3367(11) 0.6213(5) 0.026(3) Uani 0.335(18) 1 d D U P A 1
H6 H 0.324305 0.331579 0.642411 0.031 Uiso 0.335(18) 1 calc R U P A 1
C7 C 0.4136(6) 0.2131(5) 0.5634(2) 0.0247(19) Uani 1 1 d . U . . .
C8 C 0.4553(6) 0.2286(5) 0.5335(2) 0.0262(19) Uani 1 1 d . U . . .
H8A H 0.470467 0.281104 0.522642 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4752(5) 0.1669(5) 0.5193(2) 0.0215(18) Uani 1 1 d . U . . .
C10 C 0.4502(5) 0.0861(5) 0.5349(2) 0.0213(18) Uani 1 1 d . U . . .
H10 H 0.460957 0.043799 0.525554 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4087(6) 0.0708(5) 0.5649(2) 0.0233(18) Uani 1 1 d . U . . .
C12 C 0.3916(6) 0.1339(5) 0.5790(2) 0.0243(18) Uani 1 1 d . U . . .
H12 H 0.364990 0.122669 0.599176 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3773(6) -0.0165(6) 0.5814(2) 0.0255(19) Uani 1 1 d . U . . .
C14 C 0.5183(5) 0.1894(5) 0.4871(2) 0.0211(18) Uani 1 1 d . U . . .
N2 N 0.1555(19) -0.1404(18) 0.5306(6) 0.111(6) Uani 0.53 1 d D U P B 1
H2B H 0.177949 -0.176605 0.530585 0.133 Uiso 0.53 1 calc R U P B 1
H2C H 0.103942 -0.168668 0.520116 0.133 Uiso 0.1767 1 calc R U P B 1
C18 C 0.135(2) -0.133(2) 0.5632(8) 0.103(7) Uani 0.53 1 d D U P B 1
H18A H 0.094904 -0.190584 0.571701 0.155 Uiso 0.53 1 calc R U P B 1
H18B H 0.188570 -0.105288 0.575698 0.155 Uiso 0.53 1 calc R U P B 1
H18C H 0.107280 -0.096571 0.564199 0.155 Uiso 0.53 1 calc R U P B 1
C19 C 0.213(2) -0.065(2) 0.5116(8) 0.108(7) Uani 0.53 1 d D U P B 1
H19A H 0.218461 -0.084734 0.490481 0.162 Uiso 0.53 1 calc R U P B 1
H19B H 0.189735 -0.025952 0.509984 0.162 Uiso 0.53 1 calc R U P B 1
H19C H 0.271024 -0.034669 0.521482 0.162 Uiso 0.53 1 calc R U P B 1
N2A N 0.142110 -0.061(5) 0.5867(18) 0.106(10) Uani 0.13 1 d D U P C 2
H2AA H 0.193302 -0.035274 0.597409 0.127 Uiso 0.13 1 calc R U P C 2
H2AB H 0.098941 -0.080739 0.601291 0.127 Uiso 0.0433 1 calc R U P C 2
C18A C 0.138(9) 0.008(6) 0.569(3) 0.110(11) Uani 0.13 1 d D U P C 2
H18D H 0.143890 0.053139 0.583614 0.165 Uiso 0.13 1 calc R U P C 2
H18E H 0.185954 0.033018 0.553708 0.165 Uiso 0.13 1 calc R U P C 2
H18F H 0.082395 -0.016879 0.557969 0.165 Uiso 0.13 1 calc R U P C 2
C19A C 0.135386 -0.137(5) 0.571(3) 0.105(10) Uani 0.13 1 d D U P C 2
H19D H 0.139326 -0.175566 0.586548 0.158 Uiso 0.13 1 calc R U P C 2
H19E H 0.079375 -0.168297 0.559918 0.158 Uiso 0.13 1 calc R U P C 2
H19F H 0.182934 -0.118399 0.555657 0.158 Uiso 0.13 1 calc R U P C 2
N2B N 0.210(3) -0.006(3) 0.5045(10) 0.130(9) Uani 0.34 1 d D U P D 3
H2BA H 0.252035 -0.020892 0.500908 0.157 Uiso 0.34 1 calc R U P D 3
H2BB H 0.166603 -0.037576 0.490645 0.157 Uiso 0.1133 1 calc R U P D 3
C18B C 0.175(3) -0.039(3) 0.5358(11) 0.118(8) Uani 0.34 1 d D U P D 3
H18G H 0.153575 -0.101743 0.536706 0.177 Uiso 0.34 1 calc R U P D 3
H18H H 0.221624 -0.009249 0.551522 0.177 Uiso 0.34 1 calc R U P D 3
H18I H 0.127784 -0.027575 0.540250 0.177 Uiso 0.34 1 calc R U P D 3
C19B C 0.248(4) 0.085(3) 0.4959(13) 0.147(13) Uani 0.34 1 d D U P D 3
H19G H 0.267171 0.092668 0.473926 0.221 Uiso 0.34 1 calc R U P D 3
H19H H 0.203622 0.102197 0.498329 0.221 Uiso 0.34 1 calc R U P D 3
H19I H 0.297461 0.120522 0.509602 0.221 Uiso 0.34 1 calc R U P D 3
O9 O 0.4484(6) 0.4357(7) 0.6883(2) 0.066(2) Uani 0.821(13) 1 d D U P E 1
C15 C 0.5010(7) 0.4564(9) 0.6656(3) 0.092(3) Uani 0.821(13) 1 d D U P E 1
H15 H 0.518665 0.508851 0.654309 0.110 Uiso 0.821(13) 1 calc R U P E 1
N1 N 0.5346(8) 0.3986(9) 0.6569(3) 0.102(3) Uani 0.821(13) 1 d D U P E 1
C16 C 0.5962(11) 0.4286(15) 0.6299(4) 0.137(7) Uani 0.821(13) 1 d D U P E 1
H16A H 0.615041 0.386096 0.625774 0.206 Uiso 0.821(13) 1 calc R U P E 1
H16B H 0.567200 0.434308 0.611122 0.206 Uiso 0.821(13) 1 calc R U P E 1
H16C H 0.647066 0.485191 0.634914 0.206 Uiso 0.821(13) 1 calc R U P E 1
C17 C 0.5008(15) 0.3179(11) 0.6768(5) 0.126(5) Uani 0.821(13) 1 d D U P E 1
H17A H 0.526132 0.282960 0.669483 0.190 Uiso 0.821(13) 1 calc R U P E 1
H17B H 0.517058 0.334591 0.698811 0.190 Uiso 0.821(13) 1 calc R U P E 1
H17C H 0.437214 0.283733 0.675009 0.190 Uiso 0.821(13) 1 calc R U P E 1
O9A O 0.4668(12) 0.4663(13) 0.6823(3) 0.070(3) Uani 0.179(13) 1 d DG U P E 2
C2A C 0.4102(6) 0.4267(5) 0.57686(19) 0.022(2) Uani 0.665(18) 1 d DG U P A 2
H2A H 0.435575 0.482950 0.567641 0.026 Uiso 0.665(18) 1 calc R U P A 2
C5A C 0.3338(6) 0.2589(4) 0.6033(2) 0.033(3) Uani 0.665(18) 1 d DG U P A 2
H5A H 0.307402 0.202534 0.612440 0.039 Uiso 0.665(18) 1 calc R U P A 2
C15A C 0.4926(14) 0.4175(16) 0.6935(2) 0.088(4) Uani 0.179(13) 1 d DG U P E 2
H15A H 0.485696 0.402604 0.715149 0.106 Uiso 0.179(13) 1 calc R U P E 2
C6A C 0.3143(4) 0.3224(6) 0.61496(18) 0.032(3) Uani 0.665(18) 1 d DG U P A 2
H6A H 0.274183 0.307275 0.631844 0.038 Uiso 0.665(18) 1 calc R U P A 2
N1A N 0.5312(13) 0.3864(15) 0.6732(3) 0.095(4) Uani 0.179(13) 1 d DG U P E 2
C3A C 0.4321(5) 0.3659(5) 0.56434(16) 0.024(2) Uani 0.665(18) 1 d DG U P A 2
H3A H 0.471892 0.381826 0.547314 0.028 Uiso 0.665(18) 1 calc R U P A 2
C16A C 0.5432(8) 0.4084(12) 0.6393(3) 0.112(7) Uani 0.179(13) 1 d DG U P E 2
H16D H 0.571837 0.379704 0.629141 0.168 Uiso 0.179(13) 1 calc R U P E 2
H16E H 0.486318 0.388571 0.629437 0.168 Uiso 0.179(13) 1 calc R U P E 2
H16F H 0.579465 0.471685 0.636770 0.168 Uiso 0.179(13) 1 calc R U P E 2
C17A C 0.5641(17) 0.3285(19) 0.6834(3) 0.106(6) Uani 0.179(13) 1 d DG U P E 2
H17D H 0.588984 0.314134 0.665358 0.158 Uiso 0.179(13) 1 calc R U P E 2
H17E H 0.609174 0.358065 0.699535 0.158 Uiso 0.179(13) 1 calc R U P E 2
H17F H 0.516058 0.274829 0.692269 0.158 Uiso 0.179(13) 1 calc R U P E 2
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'
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'
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 O2 134.3(2) . 15_556 ?
O1 Mn1 O5 114.7(3) . 13_556 ?
O2 Mn1 O5 110.8(2) 15_556 13_556 ?
O1 Mn1 O3 100.8(2) . 14_456 ?
O2 Mn1 O3 82.2(2) 15_556 14_456 ?
O5 Mn1 O3 90.7(2) 13_556 14_456 ?
O1 Mn1 O9 92.4(3) . . ?
O2 Mn1 O9 94.0(3) 15_556 . ?
O5 Mn1 O9 76.7(3) 13_556 . ?
O3 Mn1 O9 164.7(3) 14_456 . ?
O1 Mn1 O9A 87.2(3) . . ?
O2 Mn1 O9A 89.0(3) 15_556 . ?
O5 Mn1 O9A 89.9(6) 13_556 . ?
O3 Mn1 O9A 170.8(2) 14_456 . ?
O1 Mn1 Mn2 143.76(18) . 13_556 ?
O2 Mn1 Mn2 45.25(15) 15_556 13_556 ?
O5 Mn1 Mn2 83.66(18) 13_556 13_556 ?
O3 Mn1 Mn2 45.55(14) 14_456 13_556 ?
O9 Mn1 Mn2 123.0(3) . 13_556 ?
O8 Mn2 O4 169.0(3) . . ?
O8 Mn2 O7 95.9(2) . 11_556 ?
O4 Mn2 O7 93.7(2) . 11_556 ?
O8 Mn2 O6 99.9(3) . 10_656 ?
O4 Mn2 O6 85.6(2) . 10_656 ?
O7 Mn2 O6 87.9(2) 11_556 10_656 ?
O8 Mn2 O2 88.4(2) . 3 ?
O4 Mn2 O2 87.4(2) . 3 ?
O7 Mn2 O2 84.3(2) 11_556 3 ?
O6 Mn2 O2 169.2(2) 10_656 3 ?
O8 Mn2 O3 83.1(3) . 2_655 ?
O4 Mn2 O3 86.1(2) . 2_655 ?
O7 Mn2 O3 159.7(2) 11_556 2_655 ?
O6 Mn2 O3 112.3(2) 10_656 2_655 ?
O2 Mn2 O3 75.38(19) 3 2_655 ?
O8 Mn2 Mn1 103.3(3) . 13_556 ?
O4 Mn2 Mn1 67.21(17) . 13_556 ?
O7 Mn2 Mn1 118.80(18) 11_556 13_556 ?
O6 Mn2 Mn1 141.85(17) 10_656 13_556 ?
O2 Mn2 Mn1 40.01(14) 3 13_556 ?
O3 Mn2 Mn1 42.89(14) 2_655 13_556 ?
O1 P1 O2 108.5(3) . . ?
O1 P1 O3 113.8(3) . . ?
O2 P1 O3 111.5(3) . . ?
O1 P1 C1 107.9(3) . . ?
O2 P1 C1 108.4(3) . . ?
O3 P1 C1 106.7(3) . . ?
P1 O1 Mn1 155.6(4) . . ?
P1 O2 Mn1 116.3(3) . 14_456 ?
P1 O2 Mn2 137.2(3) . 2 ?
Mn1 O2 Mn2 94.7(2) 14_456 2 ?
P1 O3 Mn1 138.2(3) . 15_556 ?
P1 O3 Mn2 130.2(3) . 3_665 ?
Mn1 O3 Mn2 91.56(19) 15_556 3_665 ?
C13 O4 Mn2 139.6(6) . . ?
C13 O5 Mn1 119.1(6) . 13_556 ?
C14 O6 Mn2 126.1(5) . 10_656 ?
C14 O7 Mn2 137.1(6) . 12_556 ?
Mn2 O8 Mn2 116.78(15) 2_545 3_655 ?
Mn2 O8 Mn2 116.78(15) 2_545 . ?
Mn2 O8 Mn2 116.78(15) 3_655 . ?
Mn2 O8 H8 100.5 2_545 . ?
Mn2 O8 H8 100.5 3_655 . ?
Mn2 O8 H8 100.5 . . ?
C2A C1 C6A 117.1(7) . . ?
C2 C1 C6 117.0(16) . . ?
C2A C1 P1 120.5(5) . . ?
C2 C1 P1 121.5(11) . . ?
C6A C1 P1 122.3(6) . . ?
C6 C1 P1 121.4(11) . . ?
C3 C2 C1 122(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.9(16) . . ?
C3A C4 C5A 118.9(7) . . ?
C3 C4 C7 119.2(12) . . ?
C5 C4 C7 122.0(12) . . ?
C3A C4 C7 119.8(6) . . ?
C5A C4 C7 121.3(7) . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 117.8(8) . . ?
C12 C7 C4 122.1(7) . . ?
C8 C7 C4 120.1(7) . . ?
C7 C8 C9 121.8(8) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 119.7(8) . . ?
C10 C9 C14 122.9(7) . . ?
C8 C9 C14 117.4(7) . . ?
C11 C10 C9 118.4(7) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.0(8) . . ?
C10 C11 C13 119.5(7) . . ?
C12 C11 C13 119.3(8) . . ?
C7 C12 C11 121.2(8) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O5 C13 O4 125.5(8) . . ?
O5 C13 C11 119.7(8) . . ?
O4 C13 C11 114.8(8) . . ?
O7 C14 O6 124.8(8) . . ?
O7 C14 C9 115.0(8) . . ?
O6 C14 C9 120.2(7) . . ?
C19 N2 C18 122(3) . . ?
C19 N2 H2B 106.7 . . ?
C18 N2 H2B 106.7 . . ?
C19 N2 H2C 106.7 . . ?
C18 N2 H2C 106.7 . . ?
H2B N2 H2C 106.6 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19A N2A C18A 121(3) . . ?
C19A N2A H2AA 107.0 . . ?
C18A N2A H2AA 107.0 . . ?
C19A N2A H2AB 107.0 . . ?
C18A N2A H2AB 107.0 . . ?
H2AA N2A H2AB 106.7 . . ?
N2A C18A H18D 109.5 . . ?
N2A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N2A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N2A C19A H19D 109.5 . . ?
N2A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N2A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C19B N2B C18B 122(3) . . ?
C19B N2B H2BA 106.7 . . ?
C18B N2B H2BA 106.7 . . ?
C19B N2B H2BB 106.7 . . ?
C18B N2B H2BB 106.7 . . ?
H2BA N2B H2BB 106.6 . . ?
N2B C18B H18G 109.5 . . ?
N2B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
N2B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2B C19B H19G 109.5 . . ?
N2B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
N2B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C15 O9 Mn1 130.2(9) . . ?
O9 C15 N1 119.3(12) . . ?
O9 C15 H15 120.3 . . ?
N1 C15 H15 120.3 . . ?
C15 N1 C16 115.3(11) . . ?
C15 N1 C17 114.5(11) . . ?
C16 N1 C17 130.2(18) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15A O9A Mn1 126.8(5) . . ?
C1 C2A C3A 123.0(4) . . ?
C1 C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C6A C5A C4 119.5(4) . . ?
C6A C5A H5A 120.3 . . ?
C4 C5A H5A 120.3 . . ?
O9A C15A N1A 117.8 . . ?
O9A C15A H15A 121.1 . . ?
N1A C15A H15A 121.1 . . ?
C1 C6A C5A 122.2(4) . . ?
C1 C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
C15A N1A C16A 122.6 . . ?
C15A N1A C17A 122.8 . . ?
C16A N1A C17A 114.6 . . ?
C2A C3A C4 119.3(4) . . ?
C2A C3A H3A 120.4 . . ?
C4 C3A H3A 120.4 . . ?
N1A C16A H16D 109.5 . . ?
N1A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N1A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N1A C17A H17D 109.5 . . ?
N1A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N1A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 1.983(6) . ?
Mn1 O2 2.083(6) 15_556 ?
Mn1 O5 2.104(6) 13_556 ?
Mn1 O3 2.199(5) 14_456 ?
Mn1 O9 2.268(9) . ?
Mn1 O9A 2.302(15) . ?
Mn1 Mn2 3.229(2) 13_556 ?
Mn2 O8 2.112(2) . ?
Mn2 O4 2.116(6) . ?
Mn2 O7 2.118(6) 11_556 ?
Mn2 O6 2.201(6) 10_656 ?
Mn2 O2 2.301(5) 3 ?
Mn2 O3 2.306(6) 2_655 ?
P1 O1 1.518(7) . ?
P1 O2 1.530(6) . ?
P1 O3 1.531(6) . ?
P1 C1 1.798(8) . ?
O4 C13 1.273(10) . ?
O5 C13 1.232(10) . ?
O6 C14 1.259(10) . ?
O7 C14 1.245(10) . ?
O8 H8 0.9800 . ?
C1 C2A 1.373(9) . ?
C1 C2 1.386(14) . ?
C1 C6A 1.386(9) . ?
C1 C6 1.405(14) . ?
C2 C3 1.383(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(14) . ?
C4 C3A 1.399(9) . ?
C4 C5A 1.402(10) . ?
C4 C7 1.502(11) . ?
C5 C6 1.392(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.391(11) . ?
C7 C8 1.395(12) . ?
C8 C9 1.408(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.404(11) . ?
C9 C14 1.488(12) . ?
C10 C11 1.398(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(11) . ?
C11 C13 1.495(11) . ?
C12 H12 0.9300 . ?
N2 C19 1.42(2) . ?
N2 C18 1.43(2) . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N2A C19A 1.43(3) . ?
N2A C18A 1.43(2) . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
N2B C19B 1.42(2) . ?
N2B C18B 1.43(2) . ?
N2B H2BA 0.8900 . ?
N2B H2BB 0.8900 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B H19G 0.9600 . ?
C19B H19H 0.9600 . ?
C19B H19I 0.9600 . ?
O9 C15 1.235(9) . ?
C15 N1 1.438(17) . ?
C15 H15 0.9300 . ?
N1 C16 1.456(9) . ?
N1 C17 1.472(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O9A C15A 1.2285 . ?
C2A C3A 1.3890 . ?
C2A H2A 0.9300 . ?
C5A C6A 1.3929 . ?
C5A H5A 0.9300 . ?
C15A N1A 1.3478 . ?
C15A H15A 0.9300 . ?
C6A H6A 0.9300 . ?
N1A C16A 1.4475 . ?
N1A C17A 1.4480 . ?
C3A H3A 0.9300 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
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
O2 P1 O1 Mn1 -162.8(9) . . . . ?
O3 P1 O1 Mn1 -38.1(10) . . . . ?
C1 P1 O1 Mn1 80.0(10) . . . . ?
O1 P1 O2 Mn1 7.9(4) . . . 14_456 ?
O3 P1 O2 Mn1 -118.1(3) . . . 14_456 ?
C1 P1 O2 Mn1 124.8(3) . . . 14_456 ?
O1 P1 O2 Mn2 140.0(4) . . . 2 ?
O3 P1 O2 Mn2 14.0(6) . . . 2 ?
C1 P1 O2 Mn2 -103.1(5) . . . 2 ?
O1 P1 O3 Mn1 22.4(6) . . . 15_556 ?
O2 P1 O3 Mn1 145.4(4) . . . 15_556 ?
C1 P1 O3 Mn1 -96.5(5) . . . 15_556 ?
O1 P1 O3 Mn2 -161.1(4) . . . 3_665 ?
O2 P1 O3 Mn2 -38.0(5) . . . 3_665 ?
C1 P1 O3 Mn2 80.1(4) . . . 3_665 ?
O1 P1 C1 C2A -147.5(5) . . . . ?
O2 P1 C1 C2A 95.2(5) . . . . ?
O3 P1 C1 C2A -24.9(6) . . . . ?
O1 P1 C1 C2 -170.6(10) . . . . ?
O2 P1 C1 C2 72.1(10) . . . . ?
O3 P1 C1 C2 -48.0(10) . . . . ?
O1 P1 C1 C6A 31.4(6) . . . . ?
O2 P1 C1 C6A -85.9(6) . . . . ?
O3 P1 C1 C6A 154.0(5) . . . . ?
O1 P1 C1 C6 6.3(11) . . . . ?
O2 P1 C1 C6 -111.0(10) . . . . ?
O3 P1 C1 C6 128.9(10) . . . . ?
C6 C1 C2 C3 0.8(9) . . . . ?
P1 C1 C2 C3 177.8(6) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C7 178.6(8) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C7 C4 C5 C6 -178.5(7) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
P1 C1 C6 C5 -177.7(5) . . . . ?
C3 C4 C7 C12 -169.0(11) . . . . ?
C5 C4 C7 C12 9.5(14) . . . . ?
C3A C4 C7 C12 167.3(7) . . . . ?
C5A C4 C7 C12 -15.3(11) . . . . ?
C3 C4 C7 C8 10.8(14) . . . . ?
C5 C4 C7 C8 -170.7(11) . . . . ?
C3A C4 C7 C8 -12.8(11) . . . . ?
C5A C4 C7 C8 164.5(7) . . . . ?
C12 C7 C8 C9 -0.1(13) . . . . ?
C4 C7 C8 C9 -179.9(8) . . . . ?
C7 C8 C9 C10 2.0(13) . . . . ?
C7 C8 C9 C14 178.9(8) . . . . ?
C8 C9 C10 C11 -2.2(12) . . . . ?
C14 C9 C10 C11 -178.9(8) . . . . ?
C9 C10 C11 C12 0.6(13) . . . . ?
C9 C10 C11 C13 176.9(8) . . . . ?
C8 C7 C12 C11 -1.5(13) . . . . ?
C4 C7 C12 C11 178.3(8) . . . . ?
C10 C11 C12 C7 1.3(13) . . . . ?
C13 C11 C12 C7 -175.0(8) . . . . ?
Mn1 O5 C13 O4 -1.6(12) 13_556 . . . ?
Mn1 O5 C13 C11 175.4(6) 13_556 . . . ?
Mn2 O4 C13 O5 -24.9(15) . . . . ?
Mn2 O4 C13 C11 158.0(6) . . . . ?
C10 C11 C13 O5 152.9(9) . . . . ?
C12 C11 C13 O5 -30.8(13) . . . . ?
C10 C11 C13 O4 -29.8(12) . . . . ?
C12 C11 C13 O4 146.5(8) . . . . ?
Mn2 O7 C14 O6 -47.3(13) 12_556 . . . ?
Mn2 O7 C14 C9 134.6(7) 12_556 . . . ?
Mn2 O6 C14 O7 12.0(12) 10_656 . . . ?
Mn2 O6 C14 C9 -169.9(5) 10_656 . . . ?
C10 C9 C14 O7 139.6(8) . . . . ?
C8 C9 C14 O7 -37.2(11) . . . . ?
C10 C9 C14 O6 -38.7(12) . . . . ?
C8 C9 C14 O6 144.5(8) . . . . ?
Mn1 O9 C15 N1 -157.7(9) . . . . ?
O9 C15 N1 C16 -179.9(3) . . . . ?
O9 C15 N1 C17 0.1(3) . . . . ?
C6A C1 C2A C3A -1.5(6) . . . . ?
P1 C1 C2A C3A 177.4(4) . . . . ?
C3A C4 C5A C6A -0.1(2) . . . . ?
C7 C4 C5A C6A -177.4(6) . . . . ?
Mn1 O9A C15A N1A 149.0(5) . . . . ?
C2A C1 C6A C5A 1.4(5) . . . . ?
P1 C1 C6A C5A -177.5(4) . . . . ?
C4 C5A C6A C1 -0.6(3) . . . . ?
O9A C15A N1A C16A 0.2 . . . . ?
O9A C15A N1A C17A -180.0 . . . . ?
C1 C2A C3A C4 0.9(3) . . . . ?
C5A C4 C3A C2A 0.0(2) . . . . ?
C7 C4 C3A C2A 177.3(6) . . . . ?
