#------------------------------------------------------------------------------
#$Date: 2025-10-16 00:11:18 +0200 (Thu 16 de Oct de 2025) $
#$Revision: 302854 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/50/7135069.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_7135069
loop_
_publ_author_name
'Howlett, Thomas'
'Wang, Ziqi'
'Tang, Wendy'
'Arora, Nyati'
'Shende, Prapti M.'
'Liu, Phillip'
'Kumari, Sneha'
'Joy, Monu'
'Wriedt, Mario'
'Smaldone, Ronald A.'
'Gassensmith, Jeremiah J.'
_publ_section_title
;
 From Spontaneous Ligand Evolution to High-Throughput Water-Based
 Synthesis: Scalable Access to CO2 Selective Mixed-Ligand Metal Organic
 Frameworks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC03218K
_journal_year                    2025
_chemical_formula_moiety         'C20 H24 Mn2 N8 O8, 2[H2O]'
_chemical_formula_sum            'C20 H25.69 Mn2 N8 O8.85'
_chemical_formula_weight         629.62
_chemical_name_common            MOXI-214
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-09 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.019(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7898(12)
_cell_length_b                   12.1567(10)
_cell_length_c                   17.2696(15)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.26
_cell_volume                     2820.6(4)
_computing_cell_refinement       'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_data_collection       'Bruker APEX4 v2021.10-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker-AXS, 2021)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-QUEST diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84278
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.029
_diffrn_reflns_theta_max         25.029
_diffrn_reflns_theta_min         2.067
_diffrn_source                   'I\mS microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_exptl_crystal_recrystallization_method 'Vapor Diffusion'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     2339
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0937
_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)+(0.0322P)²+30.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3547
_reflns_number_total             4995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03218k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135069
_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   0.911
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Mn1B Mn 0.4121(4) 0.3133(5) 0.5630(4) 0.0323(11) Uani 0.624(9) 1 d D U P A 2
Mn2B Mn 0.0126(4) 0.2013(5) 0.4092(4) 0.0329(11) Uani 0.624(9) 1 d D U P A 2
O1B O 0.5321(10) 0.6271(11) 0.5454(12) 0.038(3) Uani 0.624(9) 1 d D U P A 2
O2B O 0.4732(10) 0.4777(8) 0.5940(10) 0.034(3) Uani 0.624(9) 1 d D U P A 2
O3B O 0.2617(7) 0.3832(8) 0.5269(7) 0.032(2) Uani 0.624(9) 1 d D U P A 2
O4B O 0.3249(8) 0.1822(8) 0.4924(7) 0.030(2) Uani 0.624(9) 1 d D U P A 2
O5B O 0.1685(8) 0.1431(8) 0.4224(6) 0.034(2) Uani 0.624(9) 1 d D U P A 2
O6B O 0.1048(7) 0.3398(7) 0.4621(7) 0.034(2) Uani 0.624(9) 1 d D U P A 2
O7B O 0.0265(11) 0.1366(13) 0.5319(7) 0.032(3) Uani 0.624(9) 1 d D U P A 2
O8B O 0.0203(15) -0.0175(16) 0.6007(12) 0.033(4) Uani 0.624(9) 1 d D U P A 2
N1B N 0.6935(10) 0.1362(9) 0.6238(7) 0.048(2) Uani 0.624(9) 1 d D U P A 2
H1B H 0.752307 0.121105 0.654247 0.058 Uiso 0.624(9) 1 calc R U P A 2
N2B N 0.5500(10) 0.2205(10) 0.5814(7) 0.042(2) Uani 0.624(9) 1 d D U P A 2
N3B N 0.3857(12) 0.2896(12) 0.6828(6) 0.036(3) Uani 0.624(9) 1 d D U P A 2
N4B N 0.3945(14) 0.2372(17) 0.8054(8) 0.038(3) Uani 0.624(9) 1 d D U P A 2
H4B H 0.403413 0.194630 0.847653 0.045 Uiso 0.624(9) 1 calc R U P A 2
N5B N -0.0117(9) 0.2096(11) 0.2802(5) 0.032(2) Uani 0.624(9) 1 d D U P A 2
N6B N -0.0136(10) 0.2454(15) 0.1551(7) 0.034(3) Uani 0.624(9) 1 d D U P A 2
H6B H 0.004331 0.272134 0.113099 0.041 Uiso 0.624(9) 1 calc R U P A 2
N7B N -0.1271(9) 0.2858(11) 0.4179(8) 0.036(2) Uani 0.624(9) 1 d D U P A 2
N8B N -0.2326(10) 0.4123(12) 0.4363(11) 0.040(2) Uani 0.624(9) 1 d D U P A 2
H8B H -0.260669 0.477129 0.437276 0.048 Uiso 0.624(9) 1 calc R U P A 2
C1B C 0.6446(17) 0.2750(16) 0.7119(10) 0.076(5) Uani 0.624(9) 1 d D U P A 2
H1BA H 0.636142 0.354182 0.701984 0.113 Uiso 0.624(9) 1 calc R U P A 2
H1BB H 0.711555 0.260678 0.744059 0.113 Uiso 0.624(9) 1 calc R U P A 2
H1BC H 0.595020 0.249264 0.740512 0.113 Uiso 0.624(9) 1 calc R U P A 2
C2B C 0.6314(12) 0.2179(12) 0.6377(9) 0.051(2) Uani 0.624(9) 1 d D U P A 2
C3B C 0.5616(13) 0.1338(11) 0.5316(8) 0.045(2) Uani 0.624(9) 1 d D U P A 2
H3B H 0.513727 0.111959 0.485522 0.054 Uiso 0.624(9) 1 calc R U P A 2
C4B C 0.6527(12) 0.0843(11) 0.5589(8) 0.046(2) Uani 0.624(9) 1 d D U P A 2
H4BA H 0.679905 0.024650 0.535288 0.055 Uiso 0.624(9) 1 calc R U P A 2
C5B C 0.4169(15) 0.0896(15) 0.7106(11) 0.043(4) Uani 0.624(9) 1 d D U P A 2
H5BA H 0.352267 0.054009 0.691125 0.065 Uiso 0.624(9) 1 calc R U P A 2
H5BB H 0.453996 0.050238 0.757556 0.065 Uiso 0.624(9) 1 calc R U P A 2
H5BC H 0.454799 0.088022 0.668934 0.065 Uiso 0.624(9) 1 calc R U P A 2
C6B C 0.4013(18) 0.2060(15) 0.7323(9) 0.038(3) Uani 0.624(9) 1 d D U P A 2
C7B C 0.3630(14) 0.3782(15) 0.7262(8) 0.038(3) Uani 0.624(9) 1 d D U P A 2
H7B H 0.344685 0.449468 0.705378 0.046 Uiso 0.624(9) 1 calc R U P A 2
C8B C 0.3710(16) 0.3476(18) 0.8029(9) 0.039(3) Uani 0.624(9) 1 d D U P A 2
H8BA H 0.362303 0.392625 0.845769 0.047 Uiso 0.624(9) 1 calc R U P A 2
C9B C 0.4988(15) 0.5308(13) 0.5397(13) 0.033(3) Uani 0.624(9) 1 d D U P A 2
C10B C 0.2359(10) 0.2046(10) 0.4676(8) 0.030(2) Uani 0.624(9) 1 d D U P A 2
C11B C 0.1978(10) 0.3183(9) 0.4865(8) 0.029(2) Uani 0.624(9) 1 d D U P A 2
C12B C 0.0107(17) 0.0349(16) 0.5373(12) 0.031(3) Uani 0.624(9) 1 d D U P A 2
C13B C 0.1247(13) 0.3312(19) 0.2554(13) 0.049(4) Uani 0.624(9) 1 d D U P A 2
H13A H 0.181937 0.283875 0.277122 0.073 Uiso 0.624(9) 1 calc R U P A 2
H13B H 0.115979 0.384521 0.295831 0.073 Uiso 0.624(9) 1 calc R U P A 2
H13C H 0.136410 0.370415 0.208753 0.073 Uiso 0.624(9) 1 calc R U P A 2
C14B C 0.0331(11) 0.2622(14) 0.2317(7) 0.033(3) Uani 0.624(9) 1 d D U P A 2
C15B C -0.0943(11) 0.1788(16) 0.1547(8) 0.037(3) Uani 0.624(9) 1 d D U P A 2
H15B H -0.142747 0.154185 0.109803 0.044 Uiso 0.624(9) 1 calc R U P A 2
C16B C -0.0896(11) 0.1559(14) 0.2319(8) 0.035(3) Uani 0.624(9) 1 d D U P A 2
H16B H -0.134534 0.108747 0.250291 0.041 Uiso 0.624(9) 1 calc R U P A 2
C17B C -0.0869(15) 0.4823(15) 0.3916(17) 0.042(4) Uani 0.624(9) 1 d D U P A 2
H17A H -0.114734 0.498792 0.335425 0.064 Uiso 0.624(9) 1 calc R U P A 2
H17B H -0.017286 0.459574 0.398535 0.064 Uiso 0.624(9) 1 calc R U P A 2
H17C H -0.090528 0.548007 0.423639 0.064 Uiso 0.624(9) 1 calc R U P A 2
C18B C -0.1440(12) 0.3931(12) 0.4172(12) 0.037(2) Uani 0.624(9) 1 d D U P A 2
C19B C -0.2714(12) 0.3130(14) 0.4539(12) 0.040(3) Uani 0.624(9) 1 d D U P A 2
H19B H -0.331649 0.301344 0.470624 0.049 Uiso 0.624(9) 1 calc R U P A 2
C20B C -0.2042(11) 0.2348(13) 0.4422(11) 0.038(3) Uani 0.624(9) 1 d D U P A 2
H20B H -0.209993 0.157858 0.449745 0.046 Uiso 0.624(9) 1 calc R U P A 2
Mn1A Mn 0.4442(6) 0.3008(7) 0.5681(6) 0.0301(17) Uani 0.376(9) 1 d D U P A 1
Mn2A Mn 0.0425(7) 0.1858(8) 0.4150(6) 0.0309(17) Uani 0.376(9) 1 d D U P A 1
O1A O 0.5667(17) 0.6144(18) 0.5503(19) 0.032(4) Uani 0.376(9) 1 d D U P A 1
O2A O 0.5034(16) 0.4655(13) 0.5989(17) 0.031(4) Uani 0.376(9) 1 d D U P A 1
O3A O 0.2934(11) 0.3702(13) 0.5266(12) 0.031(3) Uani 0.376(9) 1 d D U P A 1
O4A O 0.3586(12) 0.1676(13) 0.4970(12) 0.035(3) Uani 0.376(9) 1 d D U P A 1
O5A O 0.1986(11) 0.1229(13) 0.4339(11) 0.034(3) Uani 0.376(9) 1 d D U P A 1
O6A O 0.1366(12) 0.3234(12) 0.4654(12) 0.035(3) Uani 0.376(9) 1 d D U P A 1
O7A O 0.0538(18) 0.125(2) 0.5385(11) 0.031(4) Uani 0.376(9) 1 d D U P A 1
O8A O 0.044(3) -0.032(3) 0.605(2) 0.030(4) Uani 0.376(9) 1 d D U P A 1
N1A N 0.7205(15) 0.1343(15) 0.6696(12) 0.054(3) Uani 0.376(9) 1 d D U P A 1
H1A H 0.770667 0.123160 0.710386 0.065 Uiso 0.376(9) 1 calc R U P A 1
N2A N 0.5802(14) 0.2057(16) 0.5973(11) 0.045(2) Uani 0.376(9) 1 d D U P A 1
N3A N 0.410(2) 0.281(2) 0.6862(10) 0.036(3) Uani 0.376(9) 1 d D U P A 1
N4A N 0.419(3) 0.229(3) 0.8086(13) 0.037(3) Uani 0.376(9) 1 d D U P A 1
H4A H 0.430148 0.186965 0.851141 0.044 Uiso 0.376(9) 1 calc R U P A 1
N5A N 0.0200(15) 0.194(2) 0.2862(8) 0.031(3) Uani 0.376(9) 1 d D U P A 1
N6A N 0.0179(18) 0.241(3) 0.1626(11) 0.034(3) Uani 0.376(9) 1 d D U P A 1
H6A H 0.036216 0.270732 0.121727 0.040 Uiso 0.376(9) 1 calc R U P A 1
N7A N -0.0968(13) 0.2740(17) 0.4205(14) 0.034(2) Uani 0.376(9) 1 d D U P A 1
N8A N -0.2024(17) 0.401(2) 0.4390(18) 0.037(3) Uani 0.376(9) 1 d D U P A 1
H8A H -0.227739 0.466356 0.443989 0.045 Uiso 0.376(9) 1 calc R U P A 1
C1A C 0.671(3) 0.316(2) 0.7028(18) 0.069(6) Uani 0.376(9) 1 d D U P A 1
H1AA H 0.647207 0.373030 0.662805 0.103 Uiso 0.376(9) 1 calc R U P A 1
H1AB H 0.742799 0.322401 0.722267 0.103 Uiso 0.376(9) 1 calc R U P A 1
H1AC H 0.637903 0.325519 0.747250 0.103 Uiso 0.376(9) 1 calc R U P A 1
C2A C 0.6466(17) 0.2088(18) 0.6676(14) 0.050(3) Uani 0.376(9) 1 d D U P A 1
C3A C 0.620(2) 0.1283(19) 0.5554(13) 0.046(2) Uani 0.376(9) 1 d D U P A 1
H3A H 0.592639 0.109151 0.501558 0.055 Uiso 0.376(9) 1 calc R U P A 1
C4A C 0.7061(18) 0.0814(17) 0.6019(12) 0.044(3) Uani 0.376(9) 1 d D U P A 1
H4AA H 0.745380 0.023969 0.587695 0.053 Uiso 0.376(9) 1 calc R U P A 1
C5A C 0.454(3) 0.085(2) 0.716(2) 0.044(6) Uani 0.376(9) 1 d D U P A 1
H5AA H 0.526744 0.083187 0.723225 0.066 Uiso 0.376(9) 1 calc R U P A 1
H5AB H 0.422792 0.067017 0.660738 0.066 Uiso 0.376(9) 1 calc R U P A 1
H5AC H 0.433855 0.031093 0.751462 0.066 Uiso 0.376(9) 1 calc R U P A 1
C6A C 0.423(3) 0.197(2) 0.7351(14) 0.038(3) Uani 0.376(9) 1 d D U P A 1
C7A C 0.392(2) 0.371(2) 0.7308(13) 0.038(3) Uani 0.376(9) 1 d D U P A 1
H7A H 0.378648 0.443726 0.711015 0.045 Uiso 0.376(9) 1 calc R U P A 1
C8A C 0.396(3) 0.339(3) 0.8067(14) 0.039(3) Uani 0.376(9) 1 d D U P A 1
H8AA H 0.384920 0.383516 0.849283 0.047 Uiso 0.376(9) 1 calc R U P A 1
C9A C 0.524(3) 0.522(2) 0.544(2) 0.033(4) Uani 0.376(9) 1 d D U P A 1
C10A C 0.2684(15) 0.1881(15) 0.4720(15) 0.031(3) Uani 0.376(9) 1 d D U P A 1
C11A C 0.2300(14) 0.3019(16) 0.4898(15) 0.032(2) Uani 0.376(9) 1 d D U P A 1
C12A C 0.032(3) 0.025(3) 0.544(2) 0.031(4) Uani 0.376(9) 1 d D U P A 1
C13A C 0.154(2) 0.321(3) 0.265(2) 0.044(5) Uani 0.376(9) 1 d D U P A 1
H13D H 0.211535 0.282509 0.252775 0.067 Uiso 0.376(9) 1 calc R U P A 1
H13E H 0.166569 0.335458 0.321980 0.067 Uiso 0.376(9) 1 calc R U P A 1
H13F H 0.144907 0.391410 0.235913 0.067 Uiso 0.376(9) 1 calc R U P A 1
C14A C 0.0636(18) 0.253(2) 0.2397(11) 0.033(3) Uani 0.376(9) 1 d D U P A 1
C15A C -0.0632(19) 0.173(3) 0.1597(12) 0.035(3) Uani 0.376(9) 1 d D U P A 1
H15A H -0.111132 0.150129 0.113892 0.042 Uiso 0.376(9) 1 calc R U P A 1
C16A C -0.0595(18) 0.145(2) 0.2361(12) 0.034(3) Uani 0.376(9) 1 d D U P A 1
H16A H -0.105746 0.097480 0.252751 0.041 Uiso 0.376(9) 1 calc R U P A 1
C17A C -0.058(2) 0.470(2) 0.392(3) 0.039(5) Uani 0.376(9) 1 d D U P A 1
H17D H 0.012138 0.461253 0.419396 0.059 Uiso 0.376(9) 1 calc R U P A 1
H17E H -0.082501 0.540829 0.407709 0.059 Uiso 0.376(9) 1 calc R U P A 1
H17F H -0.064218 0.468821 0.334738 0.059 Uiso 0.376(9) 1 calc R U P A 1
C18A C -0.1169(19) 0.3801(19) 0.415(2) 0.036(3) Uani 0.376(9) 1 d D U P A 1
C19A C -0.2433(19) 0.300(2) 0.454(2) 0.039(3) Uani 0.376(9) 1 d D U P A 1
H19A H -0.305375 0.287127 0.467402 0.046 Uiso 0.376(9) 1 calc R U P A 1
C20A C -0.1740(17) 0.224(2) 0.445(2) 0.038(3) Uani 0.376(9) 1 d D U P A 1
H20A H -0.178558 0.147024 0.453567 0.045 Uiso 0.376(9) 1 calc R U P A 1
O2W O 0.578(2) 0.098(2) 0.4706(15) 0.046(4) Uani 0.221(13) 1 d G U P B 3
H2WA H 0.612489 0.129962 0.440980 0.070 Uiso 0.221(13) 1 d G U P B 3
H2WB H 0.588434 0.027749 0.465288 0.070 Uiso 0.221(13) 1 d G U P B 3
O1W O 0.8678(7) 0.0274(8) 0.6915(5) 0.045(3) Uani 0.626(17) 1 d G U P . .
H1WA H 0.856647 -0.034560 0.665805 0.067 Uiso 0.626(17) 1 d G U P . .
H1WB H 0.915956 0.057690 0.674073 0.067 Uiso 0.626(17) 1 d G U P . .
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'
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
N2B Mn1B O2B 99.3(5) . . ?
N2B Mn1B O4B 93.2(4) . . ?
O2B Mn1B O4B 158.8(5) . . ?
N2B Mn1B O3B 169.0(4) . . ?
O2B Mn1B O3B 90.2(4) . . ?
O4B Mn1B O3B 76.1(3) . . ?
N2B Mn1B N3B 96.9(5) . . ?
O2B Mn1B N3B 91.5(5) . . ?
O4B Mn1B N3B 104.0(5) . . ?
O3B Mn1B N3B 88.4(5) . . ?
N5B Mn2B O6B 109.5(5) . . ?
N5B Mn2B N7B 96.4(4) . . ?
O6B Mn2B N7B 92.7(4) . . ?
N5B Mn2B O5B 92.4(4) . . ?
O6B Mn2B O5B 75.2(3) . . ?
N7B Mn2B O5B 166.9(5) . . ?
N5B Mn2B O7B 161.6(6) . . ?
O6B Mn2B O7B 87.6(5) . . ?
N7B Mn2B O7B 89.4(4) . . ?
O5B Mn2B O7B 85.2(4) . . ?
C9B O2B Mn1B 116.4(9) . . ?
C11B O3B Mn1B 114.2(7) . . ?
C10B O4B Mn1B 114.2(7) . . ?
C10B O5B Mn2B 114.8(7) . . ?
C11B O6B Mn2B 115.1(7) . . ?
C12B O7B Mn2B 115.9(9) . . ?
C4B N1B C2B 109.7(14) . . ?
C4B N1B H1B 125.2 . . ?
C2B N1B H1B 125.2 . . ?
C2B N2B C3B 104.0(12) . . ?
C2B N2B Mn1B 134.2(9) . . ?
C3B N2B Mn1B 121.5(10) . . ?
C6B N3B C7B 105.8(9) . . ?
C6B N3B Mn1B 132.5(9) . . ?
C7B N3B Mn1B 120.8(8) . . ?
C6B N4B C8B 108.1(9) . . ?
C6B N4B H4B 125.9 . . ?
C8B N4B H4B 125.9 . . ?
C14B N5B C16B 105.1(9) . . ?
C14B N5B Mn2B 133.5(8) . . ?
C16B N5B Mn2B 121.4(8) . . ?
C14B N6B C15B 107.6(9) . . ?
C14B N6B H6B 126.2 . . ?
C15B N6B H6B 126.2 . . ?
C18B N7B C20B 107.4(10) . . ?
C18B N7B Mn2B 127.6(9) . . ?
C20B N7B Mn2B 123.7(8) . . ?
C18B N8B C19B 108.5(10) . . ?
C18B N8B H8B 125.7 . . ?
C19B N8B H8B 125.7 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N2B C2B N1B 110.7(12) . . ?
N2B C2B C1B 124.6(14) . . ?
N1B C2B C1B 123.4(15) . . ?
C4B C3B N2B 110.0(13) . . ?
C4B C3B H3B 125.0 . . ?
N2B C3B H3B 125.0 . . ?
N1B C4B C3B 105.6(12) . . ?
N1B C4B H4BA 127.2 . . ?
C3B C4B H4BA 127.2 . . ?
C6B C5B H5BA 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C6B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
N3B C6B N4B 111.0(10) . . ?
N3B C6B C5B 125.6(11) . . ?
N4B C6B C5B 123.3(11) . . ?
C8B C7B N3B 109.6(10) . . ?
C8B C7B H7B 125.2 . . ?
N3B C7B H7B 125.2 . . ?
C7B C8B N4B 105.4(10) . . ?
C7B C8B H8BA 127.3 . . ?
N4B C8B H8BA 127.3 . . ?
O1B C9B O2B 125.6(14) . . ?
O4B C10B O5B 126.7(10) . . ?
O4B C10B C11B 119.0(9) . . ?
O5B C10B C11B 114.2(10) . . ?
O3B C11B O6B 124.9(10) . . ?
O3B C11B C10B 116.6(10) . . ?
O6B C11B C10B 118.5(9) . . ?
O8B C12B O7B 125.3(14) . . ?
C14B C13B H13A 109.5 . . ?
C14B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C14B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
N5B C14B N6B 111.2(10) . . ?
N5B C14B C13B 126.1(11) . . ?
N6B C14B C13B 122.7(11) . . ?
C16B C15B N6B 104.9(10) . . ?
C16B C15B H15B 127.6 . . ?
N6B C15B H15B 127.6 . . ?
C15B C16B N5B 111.2(11) . . ?
C15B C16B H16B 124.4 . . ?
N5B C16B H16B 124.4 . . ?
C18B C17B H17A 109.5 . . ?
C18B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C18B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
N7B C18B N8B 109.5(10) . . ?
N7B C18B C17B 128.7(13) . . ?
N8B C18B C17B 121.4(11) . . ?
C20B C19B N8B 105.4(11) . . ?
C20B C19B H19B 127.3 . . ?
N8B C19B H19B 127.3 . . ?
C19B C20B N7B 109.0(10) . . ?
C19B C20B H20B 125.5 . . ?
N7B C20B H20B 125.5 . . ?
N2A Mn1A O2A 100.2(8) . . ?
N2A Mn1A N3A 94.6(8) . . ?
O2A Mn1A N3A 91.1(8) . . ?
N2A Mn1A O4A 93.7(7) . . ?
O2A Mn1A O4A 158.9(9) . . ?
N3A Mn1A O4A 103.7(8) . . ?
N2A Mn1A O3A 169.4(7) . . ?
O2A Mn1A O3A 90.1(7) . . ?
N3A Mn1A O3A 87.7(8) . . ?
O4A Mn1A O3A 75.7(5) . . ?
N2A Mn1A O1A 109.4(10) . 3_666 ?
O2A Mn1A O1A 75.4(11) . 3_666 ?
N3A Mn1A O1A 154.1(10) . 3_666 ?
O4A Mn1A O1A 85.0(9) . 3_666 ?
O3A Mn1A O1A 70.6(9) . 3_666 ?
O6A Mn2A N5A 108.0(8) . . ?
O6A Mn2A O8A 165.8(11) . 3_556 ?
N5A Mn2A O8A 85.8(11) . 3_556 ?
O6A Mn2A N7A 93.2(7) . . ?
N5A Mn2A N7A 95.5(7) . . ?
O8A Mn2A N7A 88.6(11) 3_556 . ?
O6A Mn2A O7A 88.1(8) . . ?
N5A Mn2A O7A 162.7(10) . . ?
O8A Mn2A O7A 77.8(13) 3_556 . ?
N7A Mn2A O7A 89.8(7) . . ?
O6A Mn2A O5A 74.7(6) . . ?
N5A Mn2A O5A 94.3(7) . . ?
O8A Mn2A O5A 101.6(10) 3_556 . ?
N7A Mn2A O5A 166.3(7) . . ?
O7A Mn2A O5A 83.6(7) . . ?
C9A O1A Mn1A 112.9(16) . 3_666 ?
C9A O2A Mn1A 117.0(14) . . ?
C11A O3A Mn1A 114.0(11) . . ?
C10A O4A Mn1A 114.4(11) . . ?
C10A O5A Mn2A 116.2(11) . . ?
C11A O6A Mn2A 116.0(11) . . ?
C12A O7A Mn2A 115.1(15) . . ?
C12A O8A Mn2A 111(2) . 3_556 ?
C4A N1A C2A 110.1(18) . . ?
C4A N1A H1A 125.0 . . ?
C2A N1A H1A 125.0 . . ?
C2A N2A C3A 102.8(16) . . ?
C2A N2A Mn1A 125.0(12) . . ?
C3A N2A Mn1A 132.1(15) . . ?
C6A N3A C7A 105.7(13) . . ?
C6A N3A Mn1A 130.8(13) . . ?
C7A N3A Mn1A 122.0(12) . . ?
C6A N4A C8A 108.8(14) . . ?
C6A N4A H4A 125.6 . . ?
C8A N4A H4A 125.6 . . ?
C14A N5A C16A 105.1(12) . . ?
C14A N5A Mn2A 131.9(12) . . ?
C16A N5A Mn2A 122.4(12) . . ?
C14A N6A C15A 107.1(13) . . ?
C14A N6A H6A 126.5 . . ?
C15A N6A H6A 126.5 . . ?
C18A N7A C20A 106.9(14) . . ?
C18A N7A Mn2A 129.8(13) . . ?
C20A N7A Mn2A 122.4(11) . . ?
C18A N8A C19A 107.7(14) . . ?
C18A N8A H8A 126.1 . . ?
C19A N8A H8A 126.1 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N2A C2A N1A 111.0(17) . . ?
N2A C2A C1A 117(2) . . ?
N1A C2A C1A 119(2) . . ?
N2A C3A C4A 111.4(18) . . ?
N2A C3A H3A 124.3 . . ?
C4A C3A H3A 124.3 . . ?
N1A C4A C3A 104.6(16) . . ?
N1A C4A H4AA 127.7 . . ?
C3A C4A H4AA 127.7 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N3A C6A N4A 110.5(14) . . ?
N3A C6A C5A 125.0(17) . . ?
N4A C6A C5A 123.7(17) . . ?
C8A C7A N3A 109.8(14) . . ?
C8A C7A H7A 125.1 . . ?
N3A C7A H7A 125.1 . . ?
C7A C8A N4A 105.0(14) . . ?
C7A C8A H8AA 127.5 . . ?
N4A C8A H8AA 127.5 . . ?
O1A C9A O2A 127(2) . . ?
O1A C9A C9A 118(3) . 3_666 ?
O2A C9A C9A 114(2) . 3_666 ?
O4A C10A O5A 128.2(15) . . ?
O4A C10A C11A 118.2(14) . . ?
O5A C10A C11A 113.6(15) . . ?
O3A C11A O6A 123.9(15) . . ?
O3A C11A C10A 117.3(15) . . ?
O6A C11A C10A 118.7(13) . . ?
O8A C12A O7A 127(2) . . ?
O8A C12A C12A 121(3) . 3_556 ?
O7A C12A C12A 111(2) . 3_556 ?
C14A C13A H13D 109.5 . . ?
C14A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C14A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N5A C14A N6A 111.7(14) . . ?
N5A C14A C13A 126.7(16) . . ?
N6A C14A C13A 121.6(17) . . ?
C16A C15A N6A 105.2(14) . . ?
C16A C15A H15A 127.4 . . ?
N6A C15A H15A 127.4 . . ?
C15A C16A N5A 110.9(15) . . ?
C15A C16A H16A 124.6 . . ?
N5A C16A H16A 124.6 . . ?
C18A C17A H17D 109.5 . . ?
C18A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C18A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N7A C18A N8A 110.3(14) . . ?
N7A C18A C17A 128.8(19) . . ?
N8A C18A C17A 120.9(17) . . ?
C20A C19A N8A 104.6(15) . . ?
C20A C19A H19A 127.7 . . ?
N8A C19A H19A 127.7 . . ?
C19A C20A N7A 110.2(14) . . ?
C19A C20A H20A 124.9 . . ?
N7A C20A H20A 124.9 . . ?
H2WA O2W H2WB 104.4 . . ?
H1WA O1W H1WB 104.6 . . ?
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
Mn1B N2B 2.172(11) . ?
Mn1B O2B 2.188(8) . ?
Mn1B O4B 2.194(8) . ?
Mn1B O3B 2.198(9) . ?
Mn1B N3B 2.198(9) . ?
Mn1B O1B 2.30(2) 3_666 ?
Mn2B N5B 2.180(8) . ?
Mn2B O6B 2.182(9) . ?
Mn2B N7B 2.217(10) . ?
Mn2B O5B 2.226(10) . ?
Mn2B O7B 2.227(8) . ?
Mn2B O8B 2.28(2) 3_556 ?
O1B C9B 1.253(12) . ?
O2B C9B 1.253(12) . ?
O3B C11B 1.268(12) . ?
O4B C10B 1.235(13) . ?
O5B C10B 1.306(12) . ?
O6B C11B 1.284(13) . ?
O7B C12B 1.263(12) . ?
O8B C12B 1.248(12) . ?
N1B C4B 1.299(18) . ?
N1B C2B 1.367(15) . ?
N1B H1B 0.8800 . ?
N2B C2B 1.310(16) . ?
N2B C3B 1.392(14) . ?
N3B C6B 1.315(12) . ?
N3B C7B 1.388(13) . ?
N4B C6B 1.343(12) . ?
N4B C8B 1.379(13) . ?
N4B H4B 0.8800 . ?
N5B C14B 1.314(12) . ?
N5B C16B 1.368(13) . ?
N6B C14B 1.351(12) . ?
N6B C15B 1.375(14) . ?
N6B H6B 0.8800 . ?
N7B C18B 1.325(13) . ?
N7B C20B 1.376(14) . ?
N8B C18B 1.355(15) . ?
N8B C19B 1.382(13) . ?
N8B H8B 0.8800 . ?
C1B C2B 1.433(19) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C3B C4B 1.38(2) . ?
C3B H3B 0.9500 . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.492(14) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C7B C8B 1.356(13) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9500 . ?
C9B C9B 1.57(5) 3_666 ?
C10B C11B 1.539(14) . ?
C12B C12B 1.51(5) 3_556 ?
C13B C14B 1.495(15) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C15B C16B 1.349(13) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.466(15) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C19B C20B 1.374(15) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
Mn1A N2A 2.164(15) . ?
Mn1A O2A 2.181(12) . ?
Mn1A N3A 2.206(13) . ?
Mn1A O4A 2.207(12) . ?
Mn1A O3A 2.208(13) . ?
Mn1A O1A 2.26(3) 3_666 ?
Mn2A O6A 2.175(13) . ?
Mn2A N5A 2.177(12) . ?
Mn2A O8A 2.21(4) 3_556 ?
Mn2A N7A 2.220(14) . ?
Mn2A O7A 2.231(12) . ?
Mn2A O5A 2.239(13) . ?
O1A C9A 1.259(16) . ?
O2A C9A 1.259(16) . ?
O3A C11A 1.268(16) . ?
O4A C10A 1.246(17) . ?
O5A C10A 1.305(16) . ?
O6A C11A 1.288(17) . ?
O7A C12A 1.261(16) . ?
O8A C12A 1.245(15) . ?
N1A C4A 1.31(2) . ?
N1A C2A 1.357(19) . ?
N1A H1A 0.8800 . ?
N2A C2A 1.35(2) . ?
N2A C3A 1.376(18) . ?
N3A C6A 1.318(15) . ?
N3A C7A 1.392(16) . ?
N4A C6A 1.341(16) . ?
N4A C8A 1.376(17) . ?
N4A H4A 0.8800 . ?
N5A C14A 1.318(16) . ?
N5A C16A 1.371(17) . ?
N6A C14A 1.347(16) . ?
N6A C15A 1.384(18) . ?
N6A H6A 0.8800 . ?
N7A C18A 1.318(16) . ?
N7A C20A 1.371(18) . ?
N8A C18A 1.356(18) . ?
N8A C19A 1.399(17) . ?
N8A H8A 0.8800 . ?
C1A C2A 1.45(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3A C4A 1.40(3) . ?
C3A H3A 0.9500 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.484(18) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C7A C8A 1.356(17) . ?
C7A H7A 0.9500 . ?
C8A H8AA 0.9500 . ?
C9A C9A 1.60(7) 3_666 ?
C10A C11A 1.538(18) . ?
C12A C12A 1.67(7) 3_556 ?
C13A C14A 1.486(19) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A C16A 1.351(17) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.471(18) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C19A C20A 1.366(19) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
O2W H2WA 0.8713 . ?
O2W H2WB 0.8701 . ?
O1W H1WA 0.8697 . ?
O1W H1WB 0.8703 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1B^b H1B^b O1W 0.88 1.95 2.761(16) 153.4 . yes
N4B^b H4B^b O1B^b 0.88 2.03 2.88(2) 160.2 2_646 yes
N6B^b H6B^b O7B^b 0.88 1.87 2.725(19) 164.4 4_565 yes
N8B^b H8B^b O3B^b 0.88 1.81 2.619(18) 152.2 3_566 yes
C4B^b H4BA^b O4B^b 0.95 2.56 3.391(16) 146.6 3_656 yes
C17B^b H17A^b O1W 0.98 2.46 3.37(3) 154.1 4_465 yes
C17B^b H17B^b O6B^b 0.98 2.31 3.17(2) 145.6 . yes
C17B^b H17C^b O6B^b 0.98 2.44 3.38(3) 159.3 3_566 yes
N1A^a H1A^a O1W 0.88 1.86 2.37(2) 115.1 . yes
N4A^a H4A^a O1A^a 0.88 1.91 2.78(4) 168.0 2_646 yes
N6A^a H6A^a O7A^a 0.88 1.98 2.83(3) 162.6 4_565 yes
N8A^a H8A^a O3A^a 0.88 2.29 3.16(3) 172.7 3_566 yes
C1A^a H1AA^a O2A^a 0.98 2.33 3.16(4) 141.7 . yes
C4A^a H4AA^a O5A^a 0.95 2.01 2.94(2) 164.8 3_656 yes
C5A^a H5AC^a O2A^a 0.98 2.66 3.44(5) 137.1 2_646 yes
C13A^a H13E^a O6A^a 0.98 2.61 3.53(4) 157.1 . yes
C16A^a H16A^a O8A^a 0.95 2.53 3.03(4) 112.5 3_556 yes
C17A^a H17D^a O6A^a 0.98 2.40 3.23(4) 142.2 . yes
C17A^a H17F^a O1W 0.98 2.44 3.39(5) 162.8 4_465 yes
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
C3B N2B C2B N1B 1.8(17) . . . . ?
Mn1B N2B C2B N1B 174.3(11) . . . . ?
C3B N2B C2B C1B -165.4(18) . . . . ?
Mn1B N2B C2B C1B 7(3) . . . . ?
C4B N1B C2B N2B -0.8(18) . . . . ?
C4B N1B C2B C1B 166.6(18) . . . . ?
C2B N2B C3B C4B -2.3(17) . . . . ?
Mn1B N2B C3B C4B -176.0(10) . . . . ?
C2B N1B C4B C3B -0.7(17) . . . . ?
N2B C3B C4B N1B 1.9(17) . . . . ?
C7B N3B C6B N4B -2.9(19) . . . . ?
Mn1B N3B C6B N4B 166.1(12) . . . . ?
C7B N3B C6B C5B 172.7(18) . . . . ?
Mn1B N3B C6B C5B -18(3) . . . . ?
C8B N4B C6B N3B 1(2) . . . . ?
C8B N4B C6B C5B -174.4(18) . . . . ?
C6B N3B C7B C8B 3.5(19) . . . . ?
Mn1B N3B C7B C8B -167.1(11) . . . . ?
N3B C7B C8B N4B -2.7(19) . . . . ?
C6B N4B C8B C7B 1.0(19) . . . . ?
Mn1B O1B C9B O2B 172.9(14) 3_666 . . . ?
Mn1B O1B C9B C9B 0(2) 3_666 . . 3_666 ?
Mn1B O2B C9B O1B 177.6(14) . . . . ?
Mn1B O2B C9B C9B -10(2) . . . 3_666 ?
Mn1B O4B C10B O5B 177.7(12) . . . . ?
Mn1B O4B C10B C11B 1.4(16) . . . . ?
Mn2B O5B C10B O4B 169.7(12) . . . . ?
Mn2B O5B C10B C11B -13.9(15) . . . . ?
Mn1B O3B C11B O6B 176.8(11) . . . . ?
Mn1B O3B C11B C10B -1.7(16) . . . . ?
Mn2B O6B C11B O3B -171.5(12) . . . . ?
Mn2B O6B C11B C10B 7.0(16) . . . . ?
O4B C10B C11B O3B 0(2) . . . . ?
O5B C10B C11B O3B -176.5(13) . . . . ?
O4B C10B C11B O6B -178.4(13) . . . . ?
O5B C10B C11B O6B 4.8(19) . . . . ?
Mn2B O8B C12B O7B -179.4(16) 3_556 . . . ?
Mn2B O8B C12B C12B -6(3) 3_556 . . 3_556 ?
Mn2B O7B C12B O8B 175.8(14) . . . . ?
Mn2B O7B C12B C12B 3(3) . . . 3_556 ?
C16B N5B C14B N6B 0.7(14) . . . . ?
Mn2B N5B C14B N6B -176.6(9) . . . . ?
C16B N5B C14B C13B -178.3(15) . . . . ?
Mn2B N5B C14B C13B 4(2) . . . . ?
C15B N6B C14B N5B 0.8(15) . . . . ?
C15B N6B C14B C13B 179.9(14) . . . . ?
C14B N6B C15B C16B -2.1(15) . . . . ?
N6B C15B C16B N5B 2.6(15) . . . . ?
C14B N5B C16B C15B -2.1(15) . . . . ?
Mn2B N5B C16B C15B 175.6(9) . . . . ?
C20B N7B C18B N8B -3.3(18) . . . . ?
Mn2B N7B C18B N8B -170.4(10) . . . . ?
C20B N7B C18B C17B -176.3(19) . . . . ?
Mn2B N7B C18B C17B 17(3) . . . . ?
C19B N8B C18B N7B 3.2(19) . . . . ?
C19B N8B C18B C17B 176.8(18) . . . . ?
C18B N8B C19B C20B -1.8(18) . . . . ?
N8B C19B C20B N7B -0.2(18) . . . . ?
C18B N7B C20B C19B 2.1(18) . . . . ?
Mn2B N7B C20B C19B 169.9(11) . . . . ?
C3A N2A C2A N1A -2(3) . . . . ?
Mn1A N2A C2A N1A 175.7(17) . . . . ?
C3A N2A C2A C1A 139(3) . . . . ?
Mn1A N2A C2A C1A -43(3) . . . . ?
C4A N1A C2A N2A 1(3) . . . . ?
C4A N1A C2A C1A -140(3) . . . . ?
C2A N2A C3A C4A 3(3) . . . . ?
Mn1A N2A C3A C4A -174.5(18) . . . . ?
C2A N1A C4A C3A 2(3) . . . . ?
N2A C3A C4A N1A -3(3) . . . . ?
C7A N3A C6A N4A -4(3) . . . . ?
Mn1A N3A C6A N4A 162(2) . . . . ?
C7A N3A C6A C5A -173(3) . . . . ?
Mn1A N3A C6A C5A -8(5) . . . . ?
C8A N4A C6A N3A 5(4) . . . . ?
C8A N4A C6A C5A 175(3) . . . . ?
C6A N3A C7A C8A 1(3) . . . . ?
Mn1A N3A C7A C8A -166.1(19) . . . . ?
N3A C7A C8A N4A 1(3) . . . . ?
C6A N4A C8A C7A -4(3) . . . . ?
Mn1A O1A C9A O2A -168(3) 3_666 . . . ?
Mn1A O1A C9A C9A 4(4) 3_666 . . 3_666 ?
Mn1A O2A C9A O1A -173(3) . . . . ?
Mn1A O2A C9A C9A 15(4) . . . 3_666 ?
Mn1A O4A C10A O5A -174(2) . . . . ?
Mn1A O4A C10A C11A 3(3) . . . . ?
Mn2A O5A C10A O4A 172(2) . . . . ?
Mn2A O5A C10A C11A -6(3) . . . . ?
Mn1A O3A C11A O6A 175(2) . . . . ?
Mn1A O3A C11A C10A -6(3) . . . . ?
Mn2A O6A C11A O3A -174(2) . . . . ?
Mn2A O6A C11A C10A 8(3) . . . . ?
O4A C10A C11A O3A 3(4) . . . . ?
O5A C10A C11A O3A -180(2) . . . . ?
O4A C10A C11A O6A -179(2) . . . . ?
O5A C10A C11A O6A -1(3) . . . . ?
Mn2A O8A C12A O7A 165(3) 3_556 . . . ?
Mn2A O8A C12A C12A -7(5) 3_556 . . 3_556 ?
Mn2A O7A C12A O8A 170(3) . . . . ?
Mn2A O7A C12A C12A -17(5) . . . 3_556 ?
C16A N5A C14A N6A -2(3) . . . . ?
Mn2A N5A C14A N6A -172.7(16) . . . . ?
C16A N5A C14A C13A -179(3) . . . . ?
Mn2A N5A C14A C13A 10(4) . . . . ?
C15A N6A C14A N5A 2(3) . . . . ?
C15A N6A C14A C13A 180(2) . . . . ?
C14A N6A C15A C16A -2(3) . . . . ?
N6A C15A C16A N5A 1(3) . . . . ?
C14A N5A C16A C15A 1(3) . . . . ?
Mn2A N5A C16A C15A 172.6(17) . . . . ?
C20A N7A C18A N8A 3(3) . . . . ?
Mn2A N7A C18A N8A -166.6(17) . . . . ?
C20A N7A C18A C17A 180(3) . . . . ?
Mn2A N7A C18A C17A 10(5) . . . . ?
C19A N8A C18A N7A -5(3) . . . . ?
C19A N8A C18A C17A 178(3) . . . . ?
C18A N8A C19A C20A 5(3) . . . . ?
N8A C19A C20A N7A -3(3) . . . . ?
C18A N7A C20A C19A 1(3) . . . . ?
Mn2A N7A C20A C19A 170.9(18) . . . . ?
