#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:13:04 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242118.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_7242118
loop_
_publ_author_name
'Asghar, Aisha'
'Iqbal, Naseem'
'Noor, Tayyaba'
'Kariuki, Benson M.'
'Kidwell, Luke'
'Easun, Timothy L.'
_publ_section_title
;
 Efficient electrochemical synthesis of a manganese-based metal--organic
 framework for H2 and CO2 uptake
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1220
_journal_page_last               1227
_journal_paper_doi               10.1039/D0GC03292A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C36 H46 Mn3 N10 O16'
_chemical_formula_weight         1039.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.404(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2958(7)
_cell_length_b                   10.0194(7)
_cell_length_c                   16.6456(7)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2600
_cell_measurement_theta_min      4.9840
_cell_volume                     2127.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45b (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.945
_diffrn_reflns_theta_min         3.776
_exptl_absorpt_coefficient_mu    7.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       plate
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0772
_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)+(0.1420P)²+0.0418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2743
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0gc03292a2.cif
_cod_data_source_block           tle1810c
_cod_depositor_comments
'Adding full bibliography for 7242118--7242119.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242118
_shelx_shelxl_version_number     2018/1
_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   0.330
_shelx_estimated_absorpt_t_max   0.765
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.5053(5) 0.4241(7) 0.1876(3) 0.0545(15) Uani 1 1 d . . . . .
C2 C 0.5728(3) 0.3466(6) 0.2611(3) 0.0569(15) Uani 0.672(13) 1 d DG . P A 1
C3 C 0.6812(4) 0.3507(12) 0.2773(6) 0.077(7) Uani 0.672(13) 1 d DG U P A 1
C4 C 0.7446(3) 0.2801(12) 0.3446(5) 0.062(5) Uani 0.672(13) 1 d DG U P A 1
H4 H 0.817081 0.282880 0.355436 0.075 Uiso 0.672(13) 1 calc R U P A 1
C5 C 0.6995(3) 0.2054(6) 0.3958(3) 0.0532(15) Uani 0.672(13) 1 d DG . P A 1
C6 C 0.5911(3) 0.2013(11) 0.3796(5) 0.058(5) Uani 0.672(13) 1 d DG U P A 1
C7 C 0.5278(2) 0.2719(11) 0.3122(5) 0.058(5) Uani 0.672(13) 1 d DG U P A 1
H7 H 0.455238 0.269119 0.301406 0.070 Uiso 0.672(13) 1 calc R U P A 1
N1 N 0.7382(15) 0.422(3) 0.2322(14) 0.234(17) Uani 0.672(13) 1 d D . P A 1
H1A H 0.794(9) 0.380(12) 0.230(12) 0.280 Uiso 0.672(13) 1 d D U P A 1
H1B H 0.701(5) 0.439(19) 0.182(5) 0.280 Uiso 0.672(13) 1 d D U P A 1
N2 N 0.5399(14) 0.149(3) 0.4331(15) 0.234(14) Uani 0.672(13) 1 d D . P A 1
H2A H 0.580(4) 0.13(2) 0.482(4) 0.281 Uiso 0.672(13) 1 d D U P A 1
H2B H 0.500(13) 0.082(14) 0.414(5) 0.281 Uiso 0.672(13) 1 d D U P A 1
C2A C 0.5728(3) 0.3466(6) 0.2611(3) 0.0569(15) Uani 0.328(13) 1 d D . P A 2
C3A C 0.5344(10) 0.307(3) 0.3270(12) 0.045(6) Uani 0.328(13) 1 d D U P A 2
C4A C 0.5966(11) 0.233(3) 0.3935(14) 0.049(6) Uani 0.328(13) 1 d D U P A 2
H4A H 0.569453 0.203105 0.435878 0.059 Uiso 0.328(13) 1 calc R U P A 2
C5A C 0.6995(3) 0.2054(6) 0.3958(3) 0.0532(15) Uani 0.328(13) 1 d D . P A 2
C6A C 0.7383(12) 0.247(4) 0.3309(15) 0.062(7) Uani 0.328(13) 1 d D U P A 2
C7A C 0.6782(11) 0.325(4) 0.2662(16) 0.062(7) Uani 0.328(13) 1 d D U P A 2
H7A H 0.707588 0.362637 0.226863 0.074 Uiso 0.328(13) 1 calc R U P A 2
N1A N 0.4307(14) 0.321(3) 0.3309(16) 0.111(11) Uani 0.328(13) 1 d D . P A 2
H1A1 H 0.396(5) 0.248(7) 0.318(15) 0.134 Uiso 0.328(13) 1 d D U P A 2
H1A2 H 0.398(6) 0.383(15) 0.298(11) 0.134 Uiso 0.328(13) 1 d D U P A 2
N2A N 0.8418(18) 0.240(6) 0.333(2) 0.234(14) Uani 0.328(13) 1 d D . P A 2
H2A1 H 0.869(7) 0.161(9) 0.341(17) 0.281 Uiso 0.328(13) 1 d D U P A 2
H2A2 H 0.857(5) 0.28(2) 0.291(9) 0.281 Uiso 0.328(13) 1 d D U P A 2
C8 C 0.7710(5) 0.1284(7) 0.4668(4) 0.0502(14) Uani 1 1 d . . . . .
C10 C 0.4198(5) 0.7690(7) 0.0673(4) 0.0578(15) Uani 1 1 d . . . . .
C11 C 0.4634(6) 0.8878(7) 0.0340(4) 0.0591(16) Uani 1 1 d . . . . .
C12 C 0.4597(6) 0.8917(7) -0.0504(5) 0.0652(18) Uani 1 1 d . . . . .
H12 H 0.432563 0.819090 -0.084415 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5045(7) 0.9984(8) 0.0849(5) 0.0672(18) Uani 1 1 d D . . . .
Mn1 Mn 0.30493(7) 0.57703(10) 0.10453(5) 0.0471(3) Uani 1 1 d . . . . .
Mn2 Mn 1.000000 0.000000 0.500000 0.0396(3) Uani 1 2 d S . P . .
N3 N 0.5179(15) 1.0020(18) 0.1723(12) 0.211(8) Uani 1 1 d D . . . .
H3A H 0.509(13) 1.082(3) 0.188(2) 0.254 Uiso 1 1 d D U . . .
H3B H 0.474(10) 0.950(12) 0.186(2) 0.254 Uiso 1 1 d D U . . .
O1 O 0.4152(4) 0.4549(6) 0.1899(3) 0.0686(13) Uani 1 1 d . . . . .
O2 O 0.5440(4) 0.4521(7) 0.1301(3) 0.0747(15) Uani 1 1 d . . . . .
O3 O 0.8666(3) 0.1268(5) 0.4716(3) 0.0648(12) Uani 1 1 d . . . . .
O4 O 0.7306(4) 0.0699(5) 0.5173(3) 0.0641(12) Uani 1 1 d . . . . .
O5 O 0.3973(5) 0.7764(5) 0.1351(3) 0.0741(14) Uani 1 1 d . . . . .
O6 O 1.1012(3) 0.1644(4) 0.4772(3) 0.0537(10) Uani 1 1 d . . . . .
C14 C 0.2113(10) 0.5380(14) 0.2622(7) 0.121(4) Uani 0.667(16) 1 d D U P B 1
H14 H 0.175680 0.459586 0.266512 0.146 Uiso 0.667(16) 1 calc R U P B 1
C15 C 0.3105(18) 0.7339(17) 0.3200(12) 0.163(8) Uani 0.667(16) 1 d D U P B 1
H15A H 0.338355 0.776530 0.373284 0.245 Uiso 0.667(16) 1 calc R U P B 1
H15B H 0.366835 0.712167 0.296686 0.245 Uiso 0.667(16) 1 calc R U P B 1
H15C H 0.262412 0.793122 0.282778 0.245 Uiso 0.667(16) 1 calc R U P B 1
C16 C 0.2538(17) 0.581(2) 0.4122(7) 0.154(7) Uani 0.667(16) 1 d D U P B 1
H16A H 0.290455 0.647535 0.451059 0.231 Uiso 0.667(16) 1 calc R U P B 1
H16B H 0.182149 0.576875 0.413451 0.231 Uiso 0.667(16) 1 calc R U P B 1
H16C H 0.286520 0.495780 0.427440 0.231 Uiso 0.667(16) 1 calc R U P B 1
N4 N 0.2572(10) 0.6150(14) 0.3306(6) 0.129(4) Uani 0.667(16) 1 d D U P B 1
O7 O 0.2196(6) 0.5780(9) 0.1954(4) 0.121(2) Uani 0.667(16) 1 d D U P B 1
C14A C 0.262(3) 0.527(3) 0.2627(9) 0.131(6) Uani 0.333(16) 1 d D U P B 2
H14A H 0.293248 0.444623 0.262473 0.157 Uiso 0.333(16) 1 calc R U P B 2
C15A C 0.193(4) 0.683(4) 0.344(2) 0.163(11) Uani 0.333(16) 1 d D U P B 2
H15D H 0.207044 0.710275 0.401152 0.245 Uiso 0.333(16) 1 calc R U P B 2
H15E H 0.200510 0.757937 0.310115 0.245 Uiso 0.333(16) 1 calc R U P B 2
H15F H 0.123118 0.648394 0.324368 0.245 Uiso 0.333(16) 1 calc R U P B 2
C16A C 0.314(4) 0.513(5) 0.4139(12) 0.159(12) Uani 0.333(16) 1 d D U P B 2
H16D H 0.309141 0.566683 0.460358 0.239 Uiso 0.333(16) 1 calc R U P B 2
H16E H 0.277653 0.429692 0.414676 0.239 Uiso 0.333(16) 1 calc R U P B 2
H16F H 0.385812 0.495191 0.417932 0.239 Uiso 0.333(16) 1 calc R U P B 2
N4A N 0.266(3) 0.581(4) 0.3375(9) 0.130(6) Uani 0.333(16) 1 d D U P B 2
O7A O 0.2196(6) 0.5780(9) 0.1954(4) 0.121(2) Uani 0.333(16) 1 d D U P B 2
C17 C 0.1618(13) 0.7091(17) -0.0450(7) 0.093(4) Uani 0.620(13) 1 d D U P B 1
H17 H 0.191330 0.639262 -0.067323 0.111 Uiso 0.620(13) 1 calc R U P B 1
C18 C 0.077(2) 0.921(2) -0.0673(15) 0.200(11) Uani 0.620(13) 1 d D U P B 1
H18A H 0.040327 0.976354 -0.113488 0.300 Uiso 0.620(13) 1 calc R U P B 1
H18B H 0.031468 0.900427 -0.033419 0.300 Uiso 0.620(13) 1 calc R U P B 1
H18C H 0.137519 0.968108 -0.034127 0.300 Uiso 0.620(13) 1 calc R U P B 1
C19 C 0.096(2) 0.794(3) -0.1859(8) 0.159(8) Uani 0.620(13) 1 d D U P B 1
H19A H 0.055681 0.869910 -0.212724 0.239 Uiso 0.620(13) 1 calc R U P B 1
H19B H 0.163043 0.794878 -0.196407 0.239 Uiso 0.620(13) 1 calc R U P B 1
H19C H 0.059182 0.713666 -0.207723 0.239 Uiso 0.620(13) 1 calc R U P B 1
N5 N 0.1092(15) 0.8011(18) -0.0983(8) 0.123(5) Uani 0.620(13) 1 d D U P B 1
O8 O 0.1746(4) 0.7085(7) 0.0298(4) 0.0899(17) Uani 0.620(13) 1 d D U P B 1
C17A C 0.1061(18) 0.667(3) -0.0295(10) 0.111(5) Uani 0.380(13) 1 d D U P B 2
H17A H 0.066763 0.593215 -0.023385 0.133 Uiso 0.380(13) 1 calc R U P B 2
C18A C 0.160(3) 0.826(4) -0.115(2) 0.161(11) Uani 0.380(13) 1 d D U P B 2
H18D H 0.137297 0.861730 -0.171098 0.242 Uiso 0.380(13) 1 calc R U P B 2
H18E H 0.165525 0.896692 -0.075517 0.242 Uiso 0.380(13) 1 calc R U P B 2
H18F H 0.227715 0.784743 -0.106857 0.242 Uiso 0.380(13) 1 calc R U P B 2
C19A C 0.025(3) 0.668(4) -0.1791(14) 0.194(13) Uani 0.380(13) 1 d D U P B 2
H19D H 0.019704 0.726925 -0.225672 0.290 Uiso 0.380(13) 1 calc R U P B 2
H19E H 0.056309 0.585667 -0.188201 0.290 Uiso 0.380(13) 1 calc R U P B 2
H19F H -0.044428 0.651078 -0.174028 0.290 Uiso 0.380(13) 1 calc R U P B 2
N5A N 0.087(2) 0.729(3) -0.1045(10) 0.126(6) Uani 0.380(13) 1 d D U P B 2
O8A O 0.1746(4) 0.7085(7) 0.0298(4) 0.0899(17) Uani 0.380(13) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 C1 O1 125.4(6) . . ?
O2 C1 C2A 117.3(6) . . ?
O1 C1 C2A 117.3(5) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 117.3(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.2(4) . . ?
C7 C2 C1 120.8(4) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 N1 126.8(8) . . ?
C4 C3 N1 113.2(8) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 121.8(4) . . ?
C4 C5 C8 118.2(4) . . ?
N2 C6 C5 124.4(8) . . ?
N2 C6 C7 114.8(8) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C3 N1 H1A 111.9(19) . . ?
C3 N1 H1B 112.0(19) . . ?
H1A N1 H1B 109.0(18) . . ?
C6 N2 H2A 115(2) . . ?
C6 N2 H2B 115(2) . . ?
H2A N2 H2B 108.7(18) . . ?
C3A C2A C7A 119.6(7) . . ?
C3A C2A C1 121.1(6) . . ?
C7A C2A C1 119.0(6) . . ?
C4A C3A C2A 120.6(9) . . ?
C4A C3A N1A 112.7(11) . . ?
C2A C3A N1A 126.3(11) . . ?
C5A C4A C3A 119.3(9) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C4A C5A C6A 119.9(7) . . ?
C4A C5A C8 121.6(6) . . ?
C6A C5A C8 118.4(6) . . ?
N2A C6A C7A 113.9(14) . . ?
N2A C6A C5A 123.8(14) . . ?
C7A C6A C5A 121.1(10) . . ?
C6A C7A C2A 118.8(10) . . ?
C6A C7A H7A 120.6 . . ?
C2A C7A H7A 120.6 . . ?
C3A N1A H1A1 112(2) . . ?
C3A N1A H1A2 112(2) . . ?
H1A1 N1A H1A2 108.8(18) . . ?
C6A N2A H2A1 115(2) . . ?
C6A N2A H2A2 115(2) . . ?
H2A1 N2A H2A2 109.0(18) . . ?
O3 C8 O4 124.6(5) . . ?
O3 C8 C5A 117.5(5) . . ?
O4 C8 C5A 117.9(5) . . ?
O3 C8 C5 117.5(5) . . ?
O4 C8 C5 117.9(5) . . ?
O5 C10 O6 120.5(7) . 2_655 ?
O5 C10 C11 120.3(6) . . ?
O6 C10 C11 119.0(6) 2_655 . ?
O5 C10 Mn1 61.8(4) . . ?
O6 C10 Mn1 59.2(3) 2_655 . ?
C11 C10 Mn1 167.9(5) . . ?
C12 C11 C13 118.8(7) . . ?
C12 C11 C10 119.3(6) . . ?
C13 C11 C10 121.8(6) . . ?
C13 C12 C11 121.4(7) 3_675 . ?
C13 C12 H12 119.3 3_675 . ?
C11 C12 H12 119.3 . . ?
C12 C13 C11 119.8(7) 3_675 . ?
C12 C13 N3 116.6(10) 3_675 . ?
C11 C13 N3 123.6(10) . . ?
O4 Mn1 O1 99.2(2) 4_565 . ?
O4 Mn1 O7A 104.6(3) 4_565 . ?
O1 Mn1 O7A 86.1(3) . . ?
O4 Mn1 O7 104.6(3) 4_565 . ?
O1 Mn1 O7 86.1(3) . . ?
O4 Mn1 O8A 83.7(2) 4_565 . ?
O1 Mn1 O8A 170.9(2) . . ?
O7A Mn1 O8A 84.7(3) . . ?
O4 Mn1 O8 83.7(2) 4_565 . ?
O1 Mn1 O8 170.9(2) . . ?
O7 Mn1 O8 84.7(3) . . ?
O4 Mn1 O6 94.97(18) 4_565 2_655 ?
O1 Mn1 O6 103.40(18) . 2_655 ?
O7A Mn1 O6 156.6(3) . 2_655 ?
O7 Mn1 O6 156.6(3) . 2_655 ?
O8A Mn1 O6 84.9(2) . 2_655 ?
O8 Mn1 O6 84.9(2) . 2_655 ?
O4 Mn1 O5 150.08(19) 4_565 . ?
O1 Mn1 O5 97.3(2) . . ?
O7A Mn1 O5 101.2(3) . . ?
O7 Mn1 O5 101.2(3) . . ?
O8A Mn1 O5 84.0(2) . . ?
O8 Mn1 O5 84.0(2) . . ?
O6 Mn1 O5 56.82(16) 2_655 . ?
O4 Mn1 C10 122.5(2) 4_565 . ?
O1 Mn1 C10 104.0(2) . . ?
O7A Mn1 C10 128.5(3) . . ?
O7 Mn1 C10 128.5(3) . . ?
O8A Mn1 C10 81.4(2) . . ?
O8 Mn1 C10 81.4(2) . . ?
O6 Mn1 C10 28.73(18) 2_655 . ?
O5 Mn1 C10 28.26(19) . . ?
O3 Mn2 O3 180.0 3_756 . ?
O3 Mn2 O2 86.4(2) 3_756 4_666 ?
O3 Mn2 O2 93.6(2) . 4_666 ?
O3 Mn2 O2 93.6(2) 3_756 2_645 ?
O3 Mn2 O2 86.4(2) . 2_645 ?
O2 Mn2 O2 180.0 4_666 2_645 ?
O3 Mn2 O6 91.52(17) 3_756 3_756 ?
O3 Mn2 O6 88.48(17) . 3_756 ?
O2 Mn2 O6 90.0(2) 4_666 3_756 ?
O2 Mn2 O6 90.0(2) 2_645 3_756 ?
O3 Mn2 O6 88.48(17) 3_756 . ?
O3 Mn2 O6 91.52(17) . . ?
O2 Mn2 O6 90.0(2) 4_666 . ?
O2 Mn2 O6 90.0(2) 2_645 . ?
O6 Mn2 O6 180.00(17) 3_756 . ?
C13 N3 H3A 111(2) . . ?
C13 N3 H3B 111(2) . . ?
H3A N3 H3B 109.1(18) . . ?
C1 O1 Mn1 127.6(4) . . ?
C1 O2 Mn2 141.3(4) . 2_655 ?
C8 O3 Mn2 142.4(5) . . ?
C8 O4 Mn1 125.3(4) . 4_666 ?
C10 O5 Mn1 89.9(4) . . ?
C10 O6 Mn2 131.9(4) 2_645 . ?
C10 O6 Mn1 92.1(4) 2_645 2_645 ?
Mn2 O6 Mn1 106.16(18) . 2_645 ?
O7 C14 N4 116.1(11) . . ?
O7 C14 H14 121.9 . . ?
N4 C14 H14 121.9 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 N4 C16 122.4(8) . . ?
C14 N4 C15 119.3(8) . . ?
C16 N4 C15 118.2(8) . . ?
C14 O7 Mn1 148.4(7) . . ?
O7A C14A N4A 125.2(17) . . ?
O7A C14A H14A 117.4 . . ?
N4A C14A H14A 117.4 . . ?
N4A C15A H15D 109.5 . . ?
N4A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
N4A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N4A C16A H16D 109.5 . . ?
N4A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N4A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A N4A C16A 121.6(16) . . ?
C14A N4A C15A 120.1(16) . . ?
C16A N4A C15A 114.7(15) . . ?
C14A O7A Mn1 117.1(18) . . ?
O8 C17 N5 125.7(12) . . ?
O8 C17 H17 117.1 . . ?
N5 C17 H17 117.1 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 N5 C19 122.8(13) . . ?
C17 N5 C18 120.0(13) . . ?
C19 N5 C18 116.7(13) . . ?
C17 O8 Mn1 115.7(7) . . ?
O8A C17A N5A 120.1(15) . . ?
O8A C17A H17A 119.9 . . ?
N5A C17A H17A 119.9 . . ?
N5A C18A H18D 109.5 . . ?
N5A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N5A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N5A C19A H19D 109.5 . . ?
N5A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N5A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A N5A C19A 121.7(16) . . ?
C17A N5A C18A 118.0(15) . . ?
C19A N5A C18A 115.6(16) . . ?
C17A O8A Mn1 122.4(14) . . ?
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
C1 O2 1.241(8) . ?
C1 O1 1.248(8) . ?
C1 C2A 1.511(6) . ?
C1 C2 1.511(6) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 N1 1.403(16) . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C8 1.505(6) . ?
C6 N2 1.369(18) . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
N1 H1A 0.861(11) . ?
N1 H1B 0.860(11) . ?
N2 H2A 0.862(11) . ?
N2 H2B 0.861(11) . ?
C2A C3A 1.392(9) . ?
C2A C7A 1.396(9) . ?
C3A C4A 1.392(9) . ?
C3A N1A 1.405(17) . ?
C4A C5A 1.386(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.387(9) . ?
C5A C8 1.505(6) . ?
C6A N2A 1.368(19) . ?
C6A C7A 1.387(9) . ?
C7A H7A 0.9300 . ?
N1A H1A1 0.861(11) . ?
N1A H1A2 0.860(11) . ?
N2A H2A1 0.860(11) . ?
N2A H2A2 0.860(11) . ?
C8 O3 1.251(7) . ?
C8 O4 1.262(8) . ?
C10 O5 1.248(8) . ?
C10 O6 1.268(8) 2_655 ?
C10 C11 1.497(10) . ?
C10 Mn1 2.637(7) . ?
C11 C12 1.392(10) . ?
C11 C13 1.408(10) . ?
C12 C13 1.386(10) 3_675 ?
C12 H12 0.9300 . ?
C13 N3 1.417(19) . ?
Mn1 O4 2.108(4) 4_565 ?
Mn1 O1 2.119(4) . ?
Mn1 O7A 2.132(5) . ?
Mn1 O7 2.132(5) . ?
Mn1 O8A 2.251(5) . ?
Mn1 O8 2.251(5) . ?
Mn1 O6 2.266(4) 2_655 ?
Mn1 O5 2.324(5) . ?
Mn2 O3 2.123(4) 3_756 ?
Mn2 O3 2.123(4) . ?
Mn2 O2 2.132(4) 4_666 ?
Mn2 O2 2.132(4) 2_645 ?
Mn2 O6 2.226(4) 3_756 ?
Mn2 O6 2.226(4) . ?
N3 H3A 0.861(11) . ?
N3 H3B 0.860(11) . ?
C14 O7 1.216(11) . ?
C14 N4 1.368(8) . ?
C14 H14 0.9300 . ?
C15 N4 1.423(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N4 1.413(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14A O7A 1.212(12) . ?
C14A N4A 1.344(11) . ?
C14A H14A 0.9300 . ?
C15A N4A 1.428(13) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A N4A 1.426(12) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17 O8 1.209(11) . ?
C17 N5 1.332(11) . ?
C17 H17 0.9300 . ?
C18 N5 1.422(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N5 1.419(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17A O8A 1.211(12) . ?
C17A N5A 1.351(11) . ?
C17A H17A 0.9300 . ?
C18A N5A 1.428(13) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A N5A 1.419(12) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
