#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:24:57 +0100 (vie 06 de nov de 2020) $
#$Revision: 258872 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/53/7705325.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_7705325
loop_
_publ_author_name
'Lippi, Martina'
'Caputo, Josefina'
'Meneghetti, Fiorella'
'Castellano, Carlo'
'Martí-Rujas, Javier'
'Cametti, Massimo'
_publ_section_title
;
 Tuneable solvent adsorption and exchange by 1D bispidine-based Mn(II)
 coordination polymers via ligand design.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13420
_journal_page_last               13429
_journal_paper_doi               10.1039/d0dt02734k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C74 H76 Cl8 Mn N10 O16'
_chemical_formula_weight         1699.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.7850(10)
_cell_angle_beta                 111.7700(10)
_cell_angle_gamma                102.8200(10)
_cell_formula_units_Z            1
_cell_length_a                   12.51240(10)
_cell_length_b                   13.03390(10)
_cell_length_c                   13.95310(10)
_cell_measurement_reflns_used    34383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.530825185
_cell_measurement_theta_min      1.93864113246
_cell_volume                     1941.32(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.711
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.854
_diffrn_reflns_Laue_measured_fraction_max 0.711
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50661
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_theta_full        29.731
_diffrn_reflns_theta_max         33.747
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'ALBA-Cells, Barcelona, Catalonia, Spain'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Block
_exptl_crystal_F_000             879
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          0.060
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.201(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0790
_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)+(0.1271P)²+2.7351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             7028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02734k2.cif
_cod_data_source_block           L5NBTCM
_cod_depositor_comments
'Adding full bibliography for 7705323--7705327.cif.'
_cod_original_cell_volume        1941.32(3)
_cod_database_code               7705325
_shelx_shelxl_version_number     2017/1
_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   0.965
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C29A C 0.6445(3) 0.7937(3) 0.9424(3) 0.0374(8) Uani 1 1 d . . . . .
H01A H 0.611624 0.813577 0.992390 0.045 Uiso 1 1 calc R U . . .
C1A C 0.4686(3) 0.8165(3) 0.6154(2) 0.0232(6) Uani 1 1 d . . . . .
H7 H 0.555109 0.849041 0.652078 0.028 Uiso 1 1 calc R U . . .
C28A C 0.7255(3) 0.8786(3) 0.9311(3) 0.0396(8) Uani 1 1 d . . . . .
H01B H 0.745860 0.954470 0.972393 0.048 Uiso 1 1 calc R U . . .
C1S C 0.4923(4) 0.0740(3) 0.8253(3) 0.0382(8) Uani 1 1 d . . . . .
H1S H 0.521726 0.055763 0.768218 0.046 Uiso 1 1 calc R U . . .
C2A C 0.4151(3) 0.7167(2) 0.6248(2) 0.0219(6) Uani 1 1 d . . . . .
H2 H 0.464358 0.681076 0.665587 0.026 Uiso 1 1 calc R U . . .
C2S C 0.8519(4) 0.3759(4) 0.9296(4) 0.0459(9) Uani 1 1 d . . . . .
C3A C 0.2884(3) 0.6689(2) 0.5739(2) 0.0202(6) Uani 1 1 d . . . . .
C3S C 0.8873(4) 0.3547(4) 0.8476(4) 0.0539(11) Uani 1 1 d . . . . .
H3S H 0.841440 0.358348 0.777651 0.065 Uiso 1 1 calc R U . . .
C4A C 0.2208(3) 0.7252(3) 0.5161(3) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.134021 0.696472 0.481824 0.030 Uiso 1 1 calc R U . . .
C4S C 0.9949(5) 0.3273(4) 0.8717(4) 0.0569(12) Uani 1 1 d . . . . .
H4S H 1.021588 0.310403 0.816437 0.068 Uiso 1 1 calc R U . . .
C5A C 0.2822(3) 0.8239(3) 0.5092(3) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.235130 0.860975 0.468514 0.032 Uiso 1 1 calc R U . . .
C5S C 1.0624(4) 0.3246(4) 0.9751(4) 0.0518(11) Uani 1 1 d . . . . .
H5S H 1.136356 0.308618 0.991530 0.062 Uiso 1 1 calc R U . . .
C6A C 0.2227(2) 0.5594(2) 0.5795(2) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.137714 0.529726 0.519087 0.024 Uiso 1 1 calc R U . . .
C6S C 1.0216(4) 0.3451(5) 1.0526(4) 0.0544(11) Uani 1 1 d . . . . .
H6S H 1.065294 0.338703 1.121810 0.065 Uiso 1 1 calc R U . . .
C7A C 0.2768(3) 0.4544(3) 0.4519(3) 0.0280(7) Uani 1 1 d . . . . .
H3A H 0.316886 0.524412 0.445346 0.042 Uiso 1 1 calc R U . . .
H3B H 0.318301 0.400819 0.439968 0.042 Uiso 1 1 calc R U . . .
H3C H 0.191110 0.423602 0.397049 0.042 Uiso 1 1 calc R U . . .
C7S C 0.9184(4) 0.3751(4) 1.0338(4) 0.0505(10) Uani 1 1 d . . . . .
H7S H 0.893973 0.394403 1.090274 0.061 Uiso 1 1 calc R U . . .
C8A C 0.2223(3) 0.3706(2) 0.5707(2) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.137681 0.338343 0.509406 0.026 Uiso 1 1 calc R U . . .
C9A C 0.2876(3) 0.2875(2) 0.5560(2) 0.0219(6) Uani 1 1 d . . . . .
C10A C 0.2197(3) 0.1772(3) 0.4861(3) 0.0266(6) Uani 1 1 d . . . . .
H5 H 0.133378 0.154722 0.447073 0.032 Uiso 1 1 calc R U . . .
C25A C 0.6616(3) 0.6580(3) 0.8099(3) 0.0367(8) Uani 1 1 d . . . . .
H011 H 0.640063 0.582401 0.767103 0.044 Uiso 1 1 calc R U . . .
C11A C 0.2794(3) 0.1017(3) 0.4746(3) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.232156 0.027942 0.425007 0.031 Uiso 1 1 calc R U . . .
C24A C 0.6111(3) 0.6826(3) 0.8833(3) 0.0316(7) Uani 1 1 d . . . . .
C12A C 0.4655(3) 0.2329(3) 0.5964(2) 0.0236(6) Uani 1 1 d . . . . .
H15 H 0.551499 0.252622 0.635786 0.028 Uiso 1 1 calc R U . . .
C13A C 0.4136(3) 0.3150(2) 0.6109(2) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.463558 0.389203 0.657729 0.028 Uiso 1 1 calc R U . . .
C21A C 0.1298(3) 0.2712(3) 0.6696(3) 0.0331(7) Uani 1 1 d . . . . .
C14A C 0.2109(3) 0.3860(3) 0.6806(3) 0.0243(6) Uani 1 1 d . . . . .
C27A C 0.7749(3) 0.8517(3) 0.8607(3) 0.0361(8) Uani 1 1 d . . . . .
C15A C 0.2138(2) 0.5800(2) 0.6910(2) 0.0203(6) Uani 1 1 d . . . . .
C16A C 0.1434(3) 0.4685(3) 0.6895(2) 0.0231(6) Uani 1 1 d . . . . .
C17A C 0.3327(3) 0.4359(3) 0.7873(3) 0.0275(6) Uani 1 1 d . . . . .
H12A H 0.314947 0.443275 0.851538 0.033 Uiso 1 1 calc R U . . .
H12B H 0.380652 0.384815 0.787782 0.033 Uiso 1 1 calc R U . . .
C18A C 0.3375(3) 0.6241(3) 0.7952(2) 0.0237(6) Uani 1 1 d . . . . .
H16A H 0.388055 0.696311 0.798778 0.028 Uiso 1 1 calc R U . . .
H16B H 0.322442 0.637148 0.860971 0.028 Uiso 1 1 calc R U . . .
C23A C 0.5227(3) 0.5908(3) 0.8933(3) 0.0328(7) Uani 1 1 d . . . . .
H23A H 0.557189 0.530327 0.902855 0.039 Uiso 1 1 calc R U . . .
H23B H 0.510694 0.620586 0.958845 0.039 Uiso 1 1 calc R U . . .
C19A C 0.1370(3) 0.6568(2) 0.6922(3) 0.0240(6) Uani 1 1 d . . . . .
C26A C 0.7415(3) 0.7403(4) 0.7983(3) 0.0405(9) Uani 1 1 d . . . . .
H20 H 0.773899 0.721152 0.747779 0.049 Uiso 1 1 calc R U . . .
C20A C 0.1152(4) 0.8150(4) 0.7906(4) 0.0552(13) Uani 1 1 d . . . . .
H30A H 0.155738 0.872948 0.863007 0.083 Uiso 1 1 calc R U . . .
H30B H 0.110887 0.849819 0.734480 0.083 Uiso 1 1 calc R U . . .
H30C H 0.032404 0.773187 0.776632 0.083 Uiso 1 1 calc R U . . .
C22A C 0.1024(6) 0.1291(5) 0.7444(6) 0.0739(17) Uani 1 1 d . . . . .
H31A H 0.141406 0.111893 0.811136 0.111 Uiso 1 1 calc R U . . .
H31B H 0.019960 0.128127 0.732836 0.111 Uiso 1 1 calc R U . . .
H31C H 0.097416 0.073107 0.681563 0.111 Uiso 1 1 calc R U . . .
C30A C 0.8906(4) 1.0423(4) 0.9039(4) 0.0493(10) Uani 1 1 d . . . . .
H34A H 0.949580 1.087261 0.885989 0.074 Uiso 1 1 calc R U . . .
H34B H 0.817456 1.064245 0.883729 0.074 Uiso 1 1 calc R U . . .
H34C H 0.927376 1.054512 0.982708 0.074 Uiso 1 1 calc R U . . .
N1S N 0.7434(3) 0.4096(3) 0.9120(4) 0.0545(10) Uani 1 1 d . . . . .
N1 N 0.4043(2) 0.8699(2) 0.5568(2) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.4039(2) 0.5450(2) 0.7953(2) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.2828(2) 0.4763(2) 0.5626(2) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.4010(2) 0.1266(2) 0.5296(2) 0.0225(5) Uani 1 1 d . . . . .
O1 O 0.1750(3) 0.2403(3) 0.7557(3) 0.0476(7) Uani 1 1 d . . . . .
O1S O 0.6842(4) 0.4097(4) 0.8180(4) 0.0769(12) Uani 1 1 d . . . . .
O2 O 0.0366(2) 0.2157(2) 0.5888(2) 0.0378(6) Uani 1 1 d . . . . .
O2S O 0.7141(4) 0.4337(4) 0.9853(4) 0.0712(11) Uani 1 1 d . . . . .
O3 O 0.0503(2) 0.4491(2) 0.7006(2) 0.0301(5) Uani 1 1 d . . . . .
O4 O 0.0434(2) 0.6425(2) 0.6161(2) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.1845(2) 0.7389(2) 0.7873(2) 0.0387(6) Uani 1 1 d . . . . .
O7 O 0.8578(3) 0.9267(3) 0.8446(2) 0.0460(7) Uani 1 1 d . . . . .
Mn Mn 0.500000 1.000000 0.500000 0.0189(2) Uani 1 2 d S . P . .
Cl1 Cl 0.33415(6) 0.90735(6) 0.31234(6) 0.0250(2) Uani 1 1 d . . . . .
Cl1S Cl 0.39520(14) 0.15078(13) 0.78913(10) 0.0627(4) Uani 1 1 d . . . . .
Cl2S Cl 0.41543(10) -0.05085(8) 0.83491(8) 0.0471(3) Uani 1 1 d . . . . .
Cl3S Cl 0.61945(10) 0.15402(9) 0.95297(9) 0.0530(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C24A C29A C28A 122.1(3) . . ?
C24A C29A H01A 118.9 . . ?
C28A C29A H01A 118.9 . . ?
N1 C1A C2A 123.3(3) . . ?
N1 C1A H7 118.3 . . ?
C2A C1A H7 118.3 . . ?
C27A C28A C29A 119.8(4) . . ?
C27A C28A H01B 120.1 . . ?
C29A C28A H01B 120.1 . . ?
Cl1S C1S Cl2S 110.7(2) . . ?
Cl1S C1S Cl3S 109.7(2) . . ?
Cl2S C1S Cl3S 109.2(2) . . ?
Cl1S C1S H1S 109.1 . . ?
Cl2S C1S H1S 109.1 . . ?
Cl3S C1S H1S 109.1 . . ?
C1A C2A C3A 119.3(3) . . ?
C1A C2A H2 120.3 . . ?
C3A C2A H2 120.3 . . ?
C3S C2S C7S 123.2(4) . . ?
C3S C2S N1S 120.0(4) . . ?
C7S C2S N1S 116.6(4) . . ?
C4A C3A C2A 117.9(3) . . ?
C4A C3A C6A 119.5(2) . . ?
C2A C3A C6A 122.6(3) . . ?
C2S C3S C4S 117.0(5) . . ?
C2S C3S H3S 121.5 . . ?
C4S C3S H3S 121.5 . . ?
C5A C4A C3A 118.9(3) . . ?
C5A C4A H9 120.6 . . ?
C3A C4A H9 120.6 . . ?
C5S C4S C3S 120.8(4) . . ?
C5S C4S H4S 119.6 . . ?
C3S C4S H4S 119.6 . . ?
N1 C5A C4A 123.7(3) . . ?
N1 C5A H18 118.1 . . ?
C4A C5A H18 118.1 . . ?
C6S C5S C4S 119.3(4) . . ?
C6S C5S H5S 120.3 . . ?
C4S C5S H5S 120.3 . . ?
N4 C6A C3A 111.0(2) . . ?
N4 C6A C15A 112.1(2) . . ?
C3A C6A C15A 109.9(2) . . ?
N4 C6A H4 107.9 . . ?
C3A C6A H4 107.9 . . ?
C15A C6A H4 107.9 . . ?
C5S C6S C7S 121.9(5) . . ?
C5S C6S H6S 119.0 . . ?
C7S C6S H6S 119.0 . . ?
N4 C7A H3A 109.5 . . ?
N4 C7A H3B 109.5 . . ?
H3A C7A H3B 109.5 . . ?
N4 C7A H3C 109.5 . . ?
H3A C7A H3C 109.5 . . ?
H3B C7A H3C 109.5 . . ?
C6S C7S C2S 117.6(4) . . ?
C6S C7S H7S 121.2 . . ?
C2S C7S H7S 121.2 . . ?
N4 C8A C9A 110.8(2) . . ?
N4 C8A C14A 112.9(2) . . ?
C9A C8A C14A 110.1(2) . . ?
N4 C8A H11 107.6 . . ?
C9A C8A H11 107.6 . . ?
C14A C8A H11 107.6 . . ?
C13A C9A C10A 117.4(3) . . ?
C13A C9A C8A 122.9(3) . . ?
C10A C9A C8A 119.7(3) . . ?
C11A C10A C9A 119.4(3) . . ?
C11A C10A H5 120.3 . . ?
C9A C10A H5 120.3 . . ?
C26A C25A C24A 121.9(3) . . ?
C26A C25A H011 119.1 . . ?
C24A C25A H011 119.1 . . ?
N2 C11A C10A 123.6(3) . . ?
N2 C11A H8 118.2 . . ?
C10A C11A H8 118.2 . . ?
C29A C24A C25A 116.6(3) . . ?
C29A C24A C23A 122.7(3) . . ?
C25A C24A C23A 120.7(3) . . ?
N2 C12A C13A 123.7(3) . . ?
N2 C12A H15 118.1 . . ?
C13A C12A H15 118.1 . . ?
C12A C13A C9A 119.2(3) . . ?
C12A C13A H6 120.4 . . ?
C9A C13A H6 120.4 . . ?
O2 C21A O1 124.1(3) . . ?
O2 C21A C14A 122.5(3) . . ?
O1 C21A C14A 113.4(3) . . ?
C16A C14A C21A 108.2(2) . . ?
C16A C14A C17A 105.3(2) . . ?
C21A C14A C17A 112.8(3) . . ?
C16A C14A C8A 107.5(2) . . ?
C21A C14A C8A 106.5(2) . . ?
C17A C14A C8A 116.2(2) . . ?
C28A C27A O7 125.4(4) . . ?
C28A C27A C26A 119.5(4) . . ?
O7 C27A C26A 115.1(3) . . ?
C16A C15A C19A 107.9(2) . . ?
C16A C15A C18A 106.3(2) . . ?
C19A C15A C18A 112.9(2) . . ?
C16A C15A C6A 107.1(2) . . ?
C19A C15A C6A 106.8(2) . . ?
C18A C15A C6A 115.5(2) . . ?
O3 C16A C15A 125.2(3) . . ?
O3 C16A C14A 124.2(3) . . ?
C15A C16A C14A 110.5(2) . . ?
N3 C17A C14A 110.7(3) . . ?
N3 C17A H12A 109.5 . . ?
C14A C17A H12A 109.5 . . ?
N3 C17A H12B 109.5 . . ?
C14A C17A H12B 109.5 . . ?
H12A C17A H12B 108.1 . . ?
N3 C18A C15A 111.4(2) . . ?
N3 C18A H16A 109.3 . . ?
C15A C18A H16A 109.3 . . ?
N3 C18A H16B 109.3 . . ?
C15A C18A H16B 109.3 . . ?
H16A C18A H16B 108.0 . . ?
N3 C23A C24A 111.1(3) . . ?
N3 C23A H23A 109.4 . . ?
C24A C23A H23A 109.4 . . ?
N3 C23A H23B 109.4 . . ?
C24A C23A H23B 109.4 . . ?
H23A C23A H23B 108.0 . . ?
O4 C19A O5 124.0(3) . . ?
O4 C19A C15A 123.2(3) . . ?
O5 C19A C15A 112.8(3) . . ?
C25A C26A C27A 120.0(3) . . ?
C25A C26A H20 120.0 . . ?
C27A C26A H20 120.0 . . ?
O5 C20A H30A 109.5 . . ?
O5 C20A H30B 109.5 . . ?
H30A C20A H30B 109.5 . . ?
O5 C20A H30C 109.5 . . ?
H30A C20A H30C 109.5 . . ?
H30B C20A H30C 109.5 . . ?
O1 C22A H31A 109.5 . . ?
O1 C22A H31B 109.5 . . ?
H31A C22A H31B 109.5 . . ?
O1 C22A H31C 109.5 . . ?
H31A C22A H31C 109.5 . . ?
H31B C22A H31C 109.5 . . ?
O7 C30A H34A 109.5 . . ?
O7 C30A H34B 109.5 . . ?
H34A C30A H34B 109.5 . . ?
O7 C30A H34C 109.5 . . ?
H34A C30A H34C 109.5 . . ?
H34B C30A H34C 109.5 . . ?
O2S N1S O1S 123.1(4) . . ?
O2S N1S C2S 120.9(4) . . ?
O1S N1S C2S 116.0(4) . . ?
C5A N1 C1A 116.8(3) . . ?
C5A N1 Mn 121.0(2) . . ?
C1A N1 Mn 119.63(19) . . ?
C17A N3 C18A 111.9(2) . . ?
C17A N3 C23A 111.3(3) . . ?
C18A N3 C23A 110.1(3) . . ?
C8A N4 C6A 111.7(2) . . ?
C8A N4 C7A 108.6(2) . . ?
C6A N4 C7A 108.3(2) . . ?
C11A N2 C12A 116.5(3) . . ?
C11A N2 Mn 122.62(19) . 1_545 ?
C12A N2 Mn 120.56(19) . 1_545 ?
C21A O1 C22A 114.1(4) . . ?
C19A O5 C20A 114.2(3) . . ?
C27A O7 C30A 116.8(3) . . ?
N1 Mn N1 180.00(10) . 2_676 ?
N1 Mn N2 83.59(9) . 2_666 ?
N1 Mn N2 96.41(9) 2_676 2_666 ?
N1 Mn N2 96.41(9) . 1_565 ?
N1 Mn N2 83.59(9) 2_676 1_565 ?
N2 Mn N2 180.0 2_666 1_565 ?
N1 Mn Cl1 90.32(7) . 2_676 ?
N1 Mn Cl1 89.68(7) 2_676 2_676 ?
N2 Mn Cl1 88.95(6) 2_666 2_676 ?
N2 Mn Cl1 91.05(6) 1_565 2_676 ?
N1 Mn Cl1 89.68(7) . . ?
N1 Mn Cl1 90.32(7) 2_676 . ?
N2 Mn Cl1 91.05(6) 2_666 . ?
N2 Mn Cl1 88.95(6) 1_565 . ?
Cl1 Mn Cl1 180.0 2_676 . ?
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
C29A C24A 1.378(5) . ?
C29A C28A 1.405(6) . ?
C29A H01A 0.9500 . ?
C1A N1 1.347(4) . ?
C1A C2A 1.383(4) . ?
C1A H7 0.9500 . ?
C28A C27A 1.365(5) . ?
C28A H01B 0.9500 . ?
C1S Cl1S 1.744(5) . ?
C1S Cl2S 1.757(4) . ?
C1S Cl3S 1.769(4) . ?
C1S H1S 1.0000 . ?
C2A C3A 1.392(4) . ?
C2A H2 0.9500 . ?
C2S C3S 1.368(7) . ?
C2S C7S 1.386(7) . ?
C2S N1S 1.469(6) . ?
C3A C4A 1.391(5) . ?
C3A C6A 1.516(4) . ?
C3S C4S 1.408(7) . ?
C3S H3S 0.9500 . ?
C4A C5A 1.388(4) . ?
C4A H9 0.9500 . ?
C4S C5S 1.389(8) . ?
C4S H4S 0.9500 . ?
C5A N1 1.341(4) . ?
C5A H18 0.9500 . ?
C5S C6S 1.358(7) . ?
C5S H5S 0.9500 . ?
C6A N4 1.474(4) . ?
C6A C15A 1.569(4) . ?
C6A H4 1.0000 . ?
C6S C7S 1.380(7) . ?
C6S H6S 0.9500 . ?
C7A N4 1.477(4) . ?
C7A H3A 0.9800 . ?
C7A H3B 0.9800 . ?
C7A H3C 0.9800 . ?
C7S H7S 0.9500 . ?
C8A N4 1.467(4) . ?
C8A C9A 1.517(4) . ?
C8A C14A 1.566(4) . ?
C8A H11 1.0000 . ?
C9A C13A 1.391(4) . ?
C9A C10A 1.401(4) . ?
C10A C11A 1.377(4) . ?
C10A H5 0.9500 . ?
C25A C26A 1.378(6) . ?
C25A C24A 1.406(5) . ?
C25A H011 0.9500 . ?
C11A N2 1.346(4) . ?
C11A H8 0.9500 . ?
C24A C23A 1.509(5) . ?
C12A N2 1.346(4) . ?
C12A C13A 1.385(4) . ?
C12A H15 0.9500 . ?
C13A H6 0.9500 . ?
C21A O2 1.202(5) . ?
C21A O1 1.316(5) . ?
C21A C14A 1.550(4) . ?
C14A C16A 1.519(4) . ?
C14A C17A 1.552(4) . ?
C27A O7 1.380(5) . ?
C27A C26A 1.394(6) . ?
C15A C16A 1.515(4) . ?
C15A C19A 1.536(4) . ?
C15A C18A 1.551(4) . ?
C16A O3 1.210(4) . ?
C17A N3 1.457(4) . ?
C17A H12A 0.9900 . ?
C17A H12B 0.9900 . ?
C18A N3 1.460(4) . ?
C18A H16A 0.9900 . ?
C18A H16B 0.9900 . ?
C23A N3 1.474(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C19A O4 1.194(4) . ?
C19A O5 1.328(4) . ?
C26A H20 0.9500 . ?
C20A O5 1.459(4) . ?
C20A H30A 0.9800 . ?
C20A H30B 0.9800 . ?
C20A H30C 0.9800 . ?
C22A O1 1.470(6) . ?
C22A H31A 0.9800 . ?
C22A H31B 0.9800 . ?
C22A H31C 0.9800 . ?
C30A O7 1.429(6) . ?
C30A H34A 0.9800 . ?
C30A H34B 0.9800 . ?
C30A H34C 0.9800 . ?
N1S O2S 1.211(6) . ?
N1S O1S 1.244(6) . ?
N1 Mn 2.309(3) . ?
N2 Mn 2.327(3) 1_545 ?
Mn Cl1 2.4655(7) 2_676 ?
Mn Cl1 2.4655(7) . ?
