#------------------------------------------------------------------------------
#$Date: 2023-11-07 05:00:39 +0200 (Tue, 07 Nov 2023) $
#$Revision: 287461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570277.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_1570277
loop_
_publ_author_name
'Mu, Ge'
'Gaynor, Ryan B.'
'McIntyre, Baylee N.'
'Donnadieu, Bruno'
'Creutz, Sidney E.'
_publ_section_title
;
 Synthesis and Characterization of Bipyridyl-(Imidazole)ₙ
 Mn(II) Compounds and Their Evaluation as Potential Precatalysts for Water
 Oxidation.
;
_journal_issue                   20
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              7221
_journal_paper_doi               10.3390/molecules28207221
_journal_volume                  28
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C51 H50 Cl6 Mn3 N15 O31'
_chemical_formula_sum            'C51 H50 Cl6 Mn3 N15 O31'
_chemical_formula_weight         1746.58
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                109.691(6)
_cell_angle_beta                 107.464(5)
_cell_angle_gamma                99.058(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8200(10)
_cell_length_b                   12.7584(11)
_cell_length_c                   13.3067(13)
_cell_measurement_reflns_used    1268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.496
_cell_measurement_theta_min      3.842
_cell_volume                     1726.0(3)
_computing_cell_refinement       'APEX4 v2022.10.0'
_computing_data_collection       'APEX4 v2022.10.0'
_computing_data_reduction        'Saint, APEX4 v2022.10.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2022.10.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44764
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         3.842
_exptl_absorpt_coefficient_mu    7.409
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs,Multi-Scan(SADABS);Krause and al.,2015'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.552(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+6.4891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.633
_reflns_Friedel_fraction_max     0.611
_reflns_number_gt                9913
_reflns_number_total             11220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex1-cif-revised.cif
_cod_data_source_block           c_sc_068_final
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DUAL' was changed to
'dual' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'DIFMAP' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1570277
_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   0.276
_shelx_estimated_absorpt_t_max   0.519
loop_
_space_group_symop_operation_xyz
'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
Mn1A Mn 0.51658(12) 0.81621(13) 0.20411(14) 0.0348(4) Uani 1 1 d . . . . .
N1A N 0.4342(7) 0.9365(7) 0.2965(8) 0.0330(19) Uani 1 1 d . . . . .
N2A N 0.6786(7) 0.9720(7) 0.3369(7) 0.0285(18) Uani 1 1 d . . . . .
N3A N 0.6509(7) 0.7476(7) 0.1487(8) 0.033(2) Uani 1 1 d . . . . .
N4A N 0.8222(7) 0.7195(8) 0.1241(8) 0.040(2) Uani 1 1 d . . . . .
N5A N 0.3545(8) 0.6620(9) 0.0954(9) 0.049(3) Uani 1 1 d . . . . .
O1A O 0.9572(7) 0.9418(8) 0.2899(9) 0.059(3) Uani 1 1 d . . . . .
O2A O 0.5479(6) 0.7518(7) 0.3421(7) 0.0404(19) Uani 1 1 d . . . . .
O3A O 0.4601(8) 0.8677(11) 0.0597(9) 0.066(3) Uani 1 1 d . . . . .
C1A C 0.3097(9) 0.9177(10) 0.2713(10) 0.036(2) Uani 1 1 d . . . . .
H1A H 0.253805 0.853298 0.203046 0.044 Uiso 1 1 calc R U . . .
C2A C 0.2627(9) 0.9877(10) 0.3403(11) 0.039(3) Uani 1 1 d . . . . .
H2A1 H 0.175653 0.972225 0.319559 0.047 Uiso 1 1 calc R U . . .
C3A C 0.3415(11) 1.0804(12) 0.4395(11) 0.052(3) Uani 1 1 d . . . . .
H3A1 H 0.310207 1.129576 0.488816 0.063 Uiso 1 1 calc R U . . .
C4A C 0.4694(10) 1.1012(11) 0.4668(11) 0.043(3) Uani 1 1 d . . . . .
H4A H 0.525791 1.164166 0.536066 0.052 Uiso 1 1 calc R U . . .
C5A C 0.5134(8) 1.0301(8) 0.3928(9) 0.030(2) Uani 1 1 d . . . . .
C6A C 0.6475(8) 1.0511(9) 0.4121(9) 0.030(2) Uani 1 1 d . . . . .
C7A C 0.7349(9) 1.1493(9) 0.5058(9) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.710136 1.202384 0.558604 0.047 Uiso 1 1 calc R U . . .
C8A C 0.8589(10) 1.1675(10) 0.5197(10) 0.042(3) Uani 1 1 d . . . . .
H8A H 0.919864 1.234408 0.581549 0.051 Uiso 1 1 calc R U . . .
C9A C 0.8924(9) 1.0887(9) 0.4443(10) 0.039(3) Uani 1 1 d . . . . .
H9A H 0.976996 1.099682 0.453859 0.047 Uiso 1 1 calc R U . . .
C10A C 0.8010(9) 0.9915(9) 0.3526(10) 0.034(2) Uani 1 1 d . . . . .
C11A C 0.8483(8) 0.9088(10) 0.2761(9) 0.037(3) Uani 1 1 d . . . . .
C12A C 0.7729(8) 0.7929(9) 0.1848(9) 0.035(2) Uani 1 1 d . . . . .
C13A C 0.7283(10) 0.6238(10) 0.0459(10) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.733925 0.556411 -0.009058 0.052 Uiso 1 1 calc R U . . .
C14A C 0.6238(10) 0.6438(10) 0.0622(10) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.542892 0.591460 0.018338 0.046 Uiso 1 1 calc R U . . .
C15A C 0.9515(10) 0.7314(12) 0.1348(13) 0.058(4) Uani 1 1 d . . . . .
H15A H 1.005028 0.758089 0.216151 0.088 Uiso 1 1 calc R U . . .
H15B H 0.976625 0.788093 0.105243 0.088 Uiso 1 1 calc R U . . .
H15C H 0.959060 0.655989 0.090174 0.088 Uiso 1 1 calc R U . . .
C16A C 0.2605(9) 0.5943(9) 0.0377(9) 0.036(3) Uani 1 1 d . . . . .
C17A C 0.1438(9) 0.5066(10) -0.0315(11) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.115151 0.474951 0.017035 0.069 Uiso 1 1 calc R U . . .
H17B H 0.153796 0.444079 -0.092589 0.069 Uiso 1 1 calc R U . . .
H17C H 0.082925 0.540923 -0.066342 0.069 Uiso 1 1 calc R U . . .
Mn1B Mn 0.42167(13) 0.49917(13) 0.51723(14) 0.0314(4) Uani 1 1 d . . . . .
N1B N 0.4958(7) 0.3936(8) 0.4001(8) 0.032(2) Uani 1 1 d . . . . .
N2B N 0.2566(7) 0.3489(7) 0.3879(8) 0.0286(19) Uani 1 1 d . . . . .
N3B N 0.3059(7) 0.5505(8) 0.6121(8) 0.035(2) Uani 1 1 d . . . . .
N4B N 0.1476(7) 0.5593(7) 0.6650(8) 0.0313(19) Uani 1 1 d . . . . .
N5B N 0.5964(9) 0.6394(8) 0.6343(9) 0.044(2) Uani 1 1 d . . . . .
O1B O -0.0129(6) 0.3926(7) 0.4485(7) 0.044(2) Uani 1 1 d . . . . .
O2B O 0.4760(6) 0.3990(7) 0.6193(7) 0.0406(18) Uani 1 1 d . . . . .
C1B C 0.6171(8) 0.4145(10) 0.4171(10) 0.035(2) Uani 1 1 d . . . . .
H1B H 0.673548 0.486791 0.474185 0.042 Uiso 1 1 calc R U . . .
C2B C 0.6614(10) 0.3320(11) 0.3524(11) 0.042(3) Uani 1 1 d . . . . .
H2B1 H 0.747349 0.348457 0.366468 0.050 Uiso 1 1 calc R U . . .
C3B C 0.5819(10) 0.2279(10) 0.2692(10) 0.037(3) Uani 1 1 d . . . . .
H3B H 0.610379 0.171793 0.223364 0.044 Uiso 1 1 calc R U . . .
C4B C 0.4568(10) 0.2070(9) 0.2539(10) 0.034(2) Uani 1 1 d . . . . .
H4B H 0.398917 0.134691 0.198442 0.041 Uiso 1 1 calc R U . . .
C5B C 0.4174(9) 0.2915(8) 0.3195(9) 0.027(2) Uani 1 1 d . . . . .
C6B C 0.2820(9) 0.2725(9) 0.3064(9) 0.029(2) Uani 1 1 d . . . . .
C7B C 0.1921(9) 0.1793(9) 0.2120(10) 0.034(2) Uani 1 1 d . . . . .
H7B H 0.213197 0.128822 0.154140 0.041 Uiso 1 1 calc R U . . .
C8B C 0.0705(9) 0.1616(9) 0.2041(10) 0.036(3) Uani 1 1 d . . . . .
H8B H 0.006843 0.097163 0.141610 0.044 Uiso 1 1 calc R U . . .
C9B C 0.0433(8) 0.2393(9) 0.2887(9) 0.029(2) Uani 1 1 d . . . . .
H9B H -0.039752 0.229220 0.284137 0.035 Uiso 1 1 calc R U . . .
C10B C 0.1381(9) 0.3321(9) 0.3803(9) 0.030(2) Uani 1 1 d . . . . .
C11B C 0.0994(9) 0.4106(9) 0.4686(10) 0.035(2) Uani 1 1 d . . . . .
C12B C 0.1852(9) 0.5049(9) 0.5813(9) 0.032(2) Uani 1 1 d . . . . .
C13B C 0.2498(10) 0.6400(10) 0.7560(11) 0.043(3) Uani 1 1 d . . . . .
H13B H 0.252490 0.690391 0.828506 0.052 Uiso 1 1 calc R U . . .
C14B C 0.3462(11) 0.6336(10) 0.7215(11) 0.042(3) Uani 1 1 d . . . . .
H14B H 0.429483 0.679978 0.766793 0.051 Uiso 1 1 calc R U . . .
C15B C 0.0219(9) 0.5396(10) 0.6683(10) 0.040(3) Uani 1 1 d . . . . .
H15D H 0.024415 0.596923 0.740471 0.060 Uiso 1 1 calc R U . . .
H15E H -0.006315 0.461155 0.663885 0.060 Uiso 1 1 calc R U . . .
H15F H -0.035432 0.547806 0.602721 0.060 Uiso 1 1 calc R U . . .
C16B C 0.6909(10) 0.6930(10) 0.6993(12) 0.048(3) Uani 1 1 d . . . . .
C17B C 0.8146(11) 0.7619(12) 0.7833(13) 0.060(4) Uani 1 1 d . . . . .
H17D H 0.856989 0.712214 0.813194 0.091 Uiso 1 1 calc R U . . .
H17E H 0.808756 0.824622 0.847088 0.091 Uiso 1 1 calc R U . . .
H17F H 0.861431 0.795224 0.746345 0.091 Uiso 1 1 calc R U . . .
Mn1C Mn 0.55942(13) 0.08895(15) 0.84791(15) 0.0405(5) Uani 1 1 d . . . . .
N1C N 0.4815(7) 0.1947(8) 0.9645(8) 0.035(2) Uani 1 1 d . . . . .
N2C N 0.7211(7) 0.2419(7) 0.9797(7) 0.0273(18) Uani 1 1 d . . . . .
N3C N 0.6796(7) 0.0462(8) 0.7591(8) 0.035(2) Uani 1 1 d . . . . .
N4C N 0.8475(7) 0.0299(7) 0.7187(8) 0.0307(19) Uani 1 1 d . . . . .
N5C N 0.3868(8) -0.0470(9) 0.7298(9) 0.049(3) Uani 1 1 d . . . . .
O1C O 0.9984(6) 0.1988(7) 0.9380(7) 0.043(2) Uani 1 1 d . . . . .
O2C O 0.5061(7) 0.1905(8) 0.7443(7) 0.048(2) Uani 1 1 d . . . . .
C1C C 0.3602(9) 0.1730(10) 0.9482(10) 0.039(3) Uani 1 1 d . . . . .
H1C H 0.305760 0.098857 0.893230 0.047 Uiso 1 1 calc R U . . .
C2C C 0.3123(9) 0.2507(10) 1.0057(9) 0.036(3) Uani 1 1 d . . . . .
H2C1 H 0.226799 0.230732 0.993225 0.043 Uiso 1 1 calc R U . . .
C3C C 0.3895(9) 0.3598(11) 1.0831(10) 0.038(3) Uani 1 1 d . . . . .
H3C H 0.357343 0.417259 1.122119 0.045 Uiso 1 1 calc R U . . .
C4C C 0.5152(9) 0.3847(10) 1.1032(9) 0.034(2) Uani 1 1 d . . . . .
H4C H 0.570725 0.458314 1.158009 0.041 Uiso 1 1 calc R U . . .
C5C C 0.5573(8) 0.2999(10) 1.0418(9) 0.033(2) Uani 1 1 d . . . . .
C6C C 0.6914(8) 0.3188(8) 1.0586(8) 0.025(2) Uani 1 1 d . . . . .
C7C C 0.7817(8) 0.4129(9) 1.1549(9) 0.035(2) Uani 1 1 d . . . . .
H7C H 0.758458 0.466783 1.208499 0.042 Uiso 1 1 calc R U . . .
C8C C 0.9046(9) 0.4264(10) 1.1709(10) 0.036(3) Uani 1 1 d . . . . .
H8C H 0.967369 0.487304 1.237812 0.043 Uiso 1 1 calc R U . . .
C9C C 0.9350(8) 0.3525(9) 1.0907(10) 0.034(2) Uani 1 1 d . . . . .
H9C H 1.019214 0.362944 1.099194 0.041 Uiso 1 1 calc R U . . .
C10C C 0.8416(8) 0.2597(8) 0.9942(8) 0.025(2) Uani 1 1 d . . . . .
C11C C 0.8872(8) 0.1801(9) 0.9087(9) 0.029(2) Uani 1 1 d . . . . .
C12C C 0.8034(8) 0.0880(8) 0.7979(9) 0.028(2) Uani 1 1 d . . . . .
C13C C 0.7467(9) -0.0522(9) 0.6250(9) 0.034(2) Uani 1 1 d . . . . .
H13C H 0.747337 -0.105010 0.555121 0.040 Uiso 1 1 calc R U . . .
C14C C 0.6451(9) -0.0418(10) 0.6535(10) 0.038(3) Uani 1 1 d . . . . .
H14C H 0.562660 -0.089357 0.606222 0.046 Uiso 1 1 calc R U . . .
C15C C 0.9745(9) 0.0455(11) 0.7226(11) 0.044(3) Uani 1 1 d . . . . .
H15G H 1.014062 0.127981 0.745735 0.065 Uiso 1 1 calc R U . . .
H15H H 0.972964 0.000141 0.646078 0.065 Uiso 1 1 calc R U . . .
H15I H 1.021501 0.018907 0.778599 0.065 Uiso 1 1 calc R U . . .
C16C C 0.2883(10) -0.1026(11) 0.6675(12) 0.049(3) Uani 1 1 d . . . . .
C17C C 0.1653(12) -0.1681(14) 0.5880(13) 0.061(4) Uani 1 1 d . . . . .
H17W H 0.132632 -0.126447 0.541337 0.092 Uiso 1 1 calc R U . . .
H17X H 0.112805 -0.178802 0.630515 0.092 Uiso 1 1 calc R U . . .
H17Z H 0.165926 -0.244222 0.537404 0.092 Uiso 1 1 calc R U . . .
Cl1A Cl 0.8413(2) 0.6891(2) 0.4301(2) 0.0388(6) Uani 1 1 d . . . . .
O11A O 0.8647(8) 0.8056(7) 0.4430(7) 0.050(2) Uani 1 1 d . . . . .
O12A O 0.7178(7) 0.6247(7) 0.3454(7) 0.046(2) Uani 1 1 d . . . . .
O13A O 0.8471(10) 0.6869(10) 0.5397(9) 0.074(3) Uani 1 1 d . . . . .
O14A O 0.9267(8) 0.6379(9) 0.3937(11) 0.087(5) Uani 1 1 d . . . . .
Cl2A Cl 0.26164(19) 0.6022(2) 0.3359(2) 0.0331(5) Uani 1 1 d . . . . .
O21A O 0.3839(6) 0.6093(7) 0.4128(7) 0.0407(18) Uani 1 1 d . . . . .
O22A O 0.2269(7) 0.5035(7) 0.2288(7) 0.046(2) Uani 1 1 d . . . . .
O23A O 0.1737(6) 0.5878(7) 0.3873(6) 0.0384(18) Uani 1 1 d . . . . .
O24A O 0.2728(8) 0.7058(8) 0.3199(9) 0.054(2) Uani 1 1 d . . . . .
Cl3A Cl 0.1420(2) 0.8833(2) 0.9506(2) 0.0396(7) Uani 1 1 d . . . . .
O31A O 0.1208(10) 0.8662(9) 0.8332(7) 0.064(3) Uani 1 1 d . . . . .
O32A O 0.0554(8) 0.9346(9) 0.9889(9) 0.072(4) Uani 1 1 d . . . . .
O33A O 0.2653(7) 0.9635(7) 1.0244(8) 0.048(2) Uani 1 1 d . . . . .
O34A O 0.1351(8) 0.7758(7) 0.9606(7) 0.053(2) Uani 1 1 d . . . . .
Cl4A Cl 0.22655(19) 0.2727(2) 0.6919(2) 0.0357(6) Uani 1 1 d . . . . .
O41A O 0.1881(7) 0.2605(7) 0.5732(7) 0.0437(18) Uani 1 1 d . . . . .
O42A O 0.1392(8) 0.3093(8) 0.7405(8) 0.054(2) Uani 1 1 d . . . . .
O43A O 0.2385(9) 0.1677(9) 0.6955(9) 0.063(3) Uani 1 1 d . . . . .
O44A O 0.3467(7) 0.3591(9) 0.7591(8) 0.067(3) Uani 1 1 d . . . . .
Cl5A Cl 0.79358(19) 0.4192(2) 0.7848(2) 0.0339(5) Uani 1 1 d . . . . .
O51A O 0.7307(7) 0.4124(8) 0.6700(7) 0.046(2) Uani 1 1 d . . . . .
O52A O 0.7006(7) 0.3918(7) 0.8299(7) 0.051(2) Uani 1 1 d . . . . .
O53A O 0.8647(7) 0.3406(7) 0.7808(7) 0.046(2) Uani 1 1 d . . . . .
O54A O 0.8692(6) 0.5364(6) 0.8579(7) 0.047(2) Uani 1 1 d . . . . .
Cl6A Cl 0.7044(3) -0.0321(3) 1.0084(3) 0.0599(9) Uani 1 1 d . . . . .
O61A O 0.5991(10) -0.0118(13) 0.9514(11) 0.086(4) Uani 1 1 d . . . . .
O62A O 0.6789(12) -0.1565(11) 0.9736(13) 0.093(4) Uani 1 1 d . . . . .
O63A O 0.8035(7) 0.0069(8) 0.9773(9) 0.052(2) Uani 1 1 d . . . . .
O64A O 0.7409(13) 0.0261(14) 1.1307(12) 0.097(4) Uani 1 1 d . . . . .
H21B H 0.448997 0.386992 0.664500 0.145 Uiso 1 1 d . U . . .
H21A H 0.582000 0.693707 0.329906 0.145 Uiso 1 1 d . U . . .
H22B H 0.517000 0.329700 0.602695 0.145 Uiso 1 1 d . U . . .
H21C H 0.447000 0.179688 0.734082 0.145 Uiso 1 1 d . U . . .
H31A H 0.410900 0.867805 0.033401 0.145 Uiso 1 1 d . U . . .
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'
Cl Cl 0.3639 0.7018 '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
N3A Mn1A N1A 160.6(3) . . ?
N3A Mn1A O3A 91.3(4) . . ?
N1A Mn1A O3A 90.4(4) . . ?
N3A Mn1A N5A 98.3(3) . . ?
N1A Mn1A N5A 101.1(3) . . ?
O3A Mn1A N5A 85.1(4) . . ?
N3A Mn1A O2A 93.0(3) . . ?
N1A Mn1A O2A 87.5(3) . . ?
O3A Mn1A O2A 172.5(3) . . ?
N5A Mn1A O2A 88.2(4) . . ?
N3A Mn1A N2A 85.7(3) . . ?
N1A Mn1A N2A 75.1(3) . . ?
O3A Mn1A N2A 101.7(4) . . ?
N5A Mn1A N2A 172.1(4) . . ?
O2A Mn1A N2A 84.8(3) . . ?
C5A N1A C1A 118.4(8) . . ?
C5A N1A Mn1A 116.7(6) . . ?
C1A N1A Mn1A 124.6(7) . . ?
C6A N2A C10A 117.6(8) . . ?
C6A N2A Mn1A 113.8(6) . . ?
C10A N2A Mn1A 128.5(6) . . ?
C12A N3A C14A 105.2(8) . . ?
C12A N3A Mn1A 130.9(7) . . ?
C14A N3A Mn1A 123.9(6) . . ?
C12A N4A C13A 107.2(8) . . ?
C12A N4A C15A 130.2(9) . . ?
C13A N4A C15A 122.7(9) . . ?
C16A N5A Mn1A 169.4(10) . . ?
Mn1A O2A H21A 112.9(7) . . ?
Mn1A O3A H31A 128.6(12) . . ?
C2A C1A N1A 122.6(10) . . ?
C2A C1A H1A 118.7 . . ?
N1A C1A H1A 118.7 . . ?
C1A C2A C3A 119.7(10) . . ?
C1A C2A H2A1 120.2 . . ?
C3A C2A H2A1 120.2 . . ?
C2A C3A C4A 118.6(10) . . ?
C2A C3A H3A1 120.7 . . ?
C4A C3A H3A1 120.7 . . ?
C5A C4A C3A 120.0(10) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
N1A C5A C4A 120.6(9) . . ?
N1A C5A C6A 116.2(8) . . ?
C4A C5A C6A 123.1(9) . . ?
N2A C6A C7A 122.9(9) . . ?
N2A C6A C5A 117.2(8) . . ?
C7A C6A C5A 120.0(9) . . ?
C8A C7A C6A 118.4(9) . . ?
C8A C7A H7A 120.8 . . ?
C6A C7A H7A 120.8 . . ?
C9A C8A C7A 119.7(10) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C8A C9A C10A 119.3(10) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
N2A C10A C9A 122.0(9) . . ?
N2A C10A C11A 122.9(9) . . ?
C9A C10A C11A 115.0(9) . . ?
O1A C11A C12A 118.0(9) . . ?
O1A C11A C10A 117.0(9) . . ?
C12A C11A C10A 125.0(8) . . ?
N3A C12A N4A 111.1(8) . . ?
N3A C12A C11A 126.6(8) . . ?
N4A C12A C11A 122.3(8) . . ?
N4A C13A C14A 105.9(9) . . ?
N4A C13A H13A 127.0 . . ?
C14A C13A H13A 127.0 . . ?
N3A C14A C13A 110.7(9) . . ?
N3A C14A H14A 124.7 . . ?
C13A C14A H14A 124.7 . . ?
N4A C15A H15A 109.5 . . ?
N4A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N4A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N5A C16A C17A 177.5(15) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N3B Mn1B N1B 161.7(3) . . ?
N3B Mn1B O2B 87.4(4) . . ?
N1B Mn1B O2B 85.6(3) . . ?
N3B Mn1B N5B 99.2(3) . . ?
N1B Mn1B N5B 97.5(3) . . ?
O2B Mn1B N5B 88.8(4) . . ?
N3B Mn1B N2B 86.9(3) . . ?
N1B Mn1B N2B 76.4(3) . . ?
O2B Mn1B N2B 90.9(3) . . ?
N5B Mn1B N2B 173.9(4) . . ?
N3B Mn1B O21A 96.6(4) . . ?
N1B Mn1B O21A 91.6(3) . . ?
O2B Mn1B O21A 174.6(3) . . ?
N5B Mn1B O21A 87.0(4) . . ?
N2B Mn1B O21A 92.9(3) . . ?
C5B N1B C1B 118.6(9) . . ?
C5B N1B Mn1B 115.9(6) . . ?
C1B N1B Mn1B 124.3(7) . . ?
C6B N2B C10B 118.6(8) . . ?
C6B N2B Mn1B 113.5(6) . . ?
C10B N2B Mn1B 127.8(7) . . ?
C12B N3B C14B 106.0(9) . . ?
C12B N3B Mn1B 128.5(7) . . ?
C14B N3B Mn1B 125.4(7) . . ?
C12B N4B C13B 107.6(9) . . ?
C12B N4B C15B 129.6(8) . . ?
C13B N4B C15B 122.8(9) . . ?
C16B N5B Mn1B 166.1(11) . . ?
Mn1B O2B H21B 128.7(7) . . ?
Mn1B O2B H22B 129.4(6) . . ?
H21B O2B H22B 98.4(8) . . ?
N1B C1B C2B 121.4(9) . . ?
N1B C1B H1B 119.3 . . ?
C2B C1B H1B 119.3 . . ?
C3B C2B C1B 120.3(10) . . ?
C3B C2B H2B1 119.8 . . ?
C1B C2B H2B1 119.8 . . ?
C2B C3B C4B 117.5(10) . . ?
C2B C3B H3B 121.3 . . ?
C4B C3B H3B 121.3 . . ?
C5B C4B C3B 120.0(9) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
N1B C5B C4B 122.2(9) . . ?
N1B C5B C6B 115.9(8) . . ?
C4B C5B C6B 121.9(8) . . ?
N2B C6B C7B 123.3(9) . . ?
N2B C6B C5B 117.4(8) . . ?
C7B C6B C5B 119.4(9) . . ?
C8B C7B C6B 118.3(9) . . ?
C8B C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
C9B C8B C7B 119.0(9) . . ?
C9B C8B H8B 120.5 . . ?
C7B C8B H8B 120.5 . . ?
C8B C9B C10B 119.6(9) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
N2B C10B C9B 121.2(9) . . ?
N2B C10B C11B 123.1(9) . . ?
C9B C10B C11B 115.7(8) . . ?
O1B C11B C12B 116.8(10) . . ?
O1B C11B C10B 117.7(9) . . ?
C12B C11B C10B 125.4(9) . . ?
N3B C12B N4B 110.6(9) . . ?
N3B C12B C11B 126.3(9) . . ?
N4B C12B C11B 123.1(9) . . ?
C14B C13B N4B 106.1(10) . . ?
C14B C13B H13B 127.0 . . ?
N4B C13B H13B 127.0 . . ?
C13B C14B N3B 109.8(10) . . ?
C13B C14B H14B 125.1 . . ?
N3B C14B H14B 125.1 . . ?
N4B C15B H15D 109.5 . . ?
N4B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N4B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N5B C16B C17B 179.4(16) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N3C Mn1C N5C 101.4(4) . . ?
N3C Mn1C O61A 97.6(5) . . ?
N5C Mn1C O61A 89.9(5) . . ?
N3C Mn1C O2C 86.2(4) . . ?
N5C Mn1C O2C 87.8(4) . . ?
O61A Mn1C O2C 175.9(4) . . ?
N3C Mn1C N1C 159.7(3) . . ?
N5C Mn1C N1C 96.9(3) . . ?
O61A Mn1C N1C 91.3(5) . . ?
O2C Mn1C N1C 85.7(4) . . ?
N3C Mn1C N2C 86.0(3) . . ?
N5C Mn1C N2C 172.3(3) . . ?
O61A Mn1C N2C 91.6(4) . . ?
O2C Mn1C N2C 90.3(3) . . ?
N1C Mn1C N2C 75.5(3) . . ?
C5C N1C C1C 117.7(9) . . ?
C5C N1C Mn1C 115.6(6) . . ?
C1C N1C Mn1C 125.1(7) . . ?
C10C N2C C6C 118.0(8) . . ?
C10C N2C Mn1C 128.2(6) . . ?
C6C N2C Mn1C 113.5(6) . . ?
C12C N3C C14C 105.8(8) . . ?
C12C N3C Mn1C 128.7(7) . . ?
C14C N3C Mn1C 125.0(7) . . ?
C12C N4C C13C 107.1(7) . . ?
C12C N4C C15C 130.2(8) . . ?
C13C N4C C15C 122.7(8) . . ?
C16C N5C Mn1C 168.2(11) . . ?
Mn1C O2C H21C 100.3(10) . . ?
C2C C1C N1C 123.5(10) . . ?
C2C C1C H1C 118.2 . . ?
N1C C1C H1C 118.2 . . ?
C1C C2C C3C 118.8(9) . . ?
C1C C2C H2C1 120.6 . . ?
C3C C2C H2C1 120.6 . . ?
C2C C3C C4C 119.2(10) . . ?
C2C C3C H3C 120.4 . . ?
C4C C3C H3C 120.4 . . ?
C5C C4C C3C 118.5(10) . . ?
C5C C4C H4C 120.8 . . ?
C3C C4C H4C 120.8 . . ?
N1C C5C C4C 122.3(9) . . ?
N1C C5C C6C 115.6(9) . . ?
C4C C5C C6C 122.1(9) . . ?
N2C C6C C7C 121.9(8) . . ?
N2C C6C C5C 118.0(8) . . ?
C7C C6C C5C 120.0(9) . . ?
C8C C7C C6C 119.1(9) . . ?
C8C C7C H7C 120.4 . . ?
C6C C7C H7C 120.4 . . ?
C9C C8C C7C 119.4(9) . . ?
C9C C8C H8C 120.3 . . ?
C7C C8C H8C 120.3 . . ?
C8C C9C C10C 119.9(9) . . ?
C8C C9C H9C 120.1 . . ?
C10C C9C H9C 120.1 . . ?
N2C C10C C9C 121.6(8) . . ?
N2C C10C C11C 123.0(8) . . ?
C9C C10C C11C 115.4(8) . . ?
O1C C11C C12C 120.9(9) . . ?
O1C C11C C10C 116.1(8) . . ?
C12C C11C C10C 123.0(8) . . ?
N3C C12C N4C 110.8(8) . . ?
N3C C12C C11C 128.2(8) . . ?
N4C C12C C11C 121.0(8) . . ?
C14C C13C N4C 105.9(8) . . ?
C14C C13C H13C 127.0 . . ?
N4C C13C H13C 127.0 . . ?
N3C C14C C13C 110.3(9) . . ?
N3C C14C H14C 124.8 . . ?
C13C C14C H14C 124.8 . . ?
N4C C15C H15G 109.5 . . ?
N4C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
N4C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
N5C C16C C17C 177.6(17) . . ?
C16C C17C H17W 109.5 . . ?
C16C C17C H17X 109.5 . . ?
H17W C17C H17X 109.5 . . ?
C16C C17C H17Z 109.5 . . ?
H17W C17C H17Z 109.5 . . ?
H17X C17C H17Z 109.5 . . ?
O14A Cl1A O11A 111.2(7) . . ?
O14A Cl1A O13A 110.9(9) . . ?
O11A Cl1A O13A 108.3(6) . . ?
O14A Cl1A O12A 109.1(5) . . ?
O11A Cl1A O12A 108.9(5) . . ?
O13A Cl1A O12A 108.5(6) . . ?
O24A Cl2A O23A 111.1(5) . . ?
O24A Cl2A O22A 111.3(6) . . ?
O23A Cl2A O22A 109.7(5) . . ?
O24A Cl2A O21A 107.2(5) . . ?
O23A Cl2A O21A 109.4(5) . . ?
O22A Cl2A O21A 108.0(5) . . ?
Cl2A O21A Mn1B 125.6(4) . . ?
O34A Cl3A O32A 110.2(7) . . ?
O34A Cl3A O31A 109.7(6) . . ?
O32A Cl3A O31A 111.5(7) . . ?
O34A Cl3A O33A 109.5(5) . . ?
O32A Cl3A O33A 107.3(5) . . ?
O31A Cl3A O33A 108.5(6) . . ?
O43A Cl4A O42A 110.6(6) . . ?
O43A Cl4A O41A 109.2(6) . . ?
O42A Cl4A O41A 110.7(5) . . ?
O43A Cl4A O44A 108.3(7) . . ?
O42A Cl4A O44A 109.0(5) . . ?
O41A Cl4A O44A 109.0(6) . . ?
O53A Cl5A O54A 111.3(5) . . ?
O53A Cl5A O52A 110.2(6) . . ?
O54A Cl5A O52A 108.0(5) . . ?
O53A Cl5A O51A 110.3(5) . . ?
O54A Cl5A O51A 108.7(6) . . ?
O52A Cl5A O51A 108.2(5) . . ?
O61A Cl6A O64A 110.9(9) . . ?
O61A Cl6A O63A 110.7(7) . . ?
O64A Cl6A O63A 108.8(7) . . ?
O61A Cl6A O62A 107.4(8) . . ?
O64A Cl6A O62A 110.5(9) . . ?
O63A Cl6A O62A 108.5(7) . . ?
Cl6A O61A Mn1C 133.8(7) . . ?
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
Mn1A N3A 2.130(8) . ?
Mn1A N1A 2.175(8) . ?
Mn1A O3A 2.187(11) . ?
Mn1A N5A 2.206(9) . ?
Mn1A O2A 2.211(9) . ?
Mn1A N2A 2.268(8) . ?
N1A C5A 1.357(12) . ?
N1A C1A 1.369(12) . ?
N2A C6A 1.346(12) . ?
N2A C10A 1.367(12) . ?
N3A C12A 1.333(12) . ?
N3A C14A 1.341(13) . ?
N4A C12A 1.346(12) . ?
N4A C13A 1.352(14) . ?
N4A C15A 1.471(12) . ?
N5A C16A 1.144(13) . ?
O1A C11A 1.227(12) . ?
O2A H21A 0.889(7) . ?
O3A H31A 0.583(9) . ?
C1A C2A 1.363(15) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.368(17) . ?
C2A H2A1 0.9500 . ?
C3A C4A 1.402(16) . ?
C3A H3A1 0.9500 . ?
C4A C5A 1.385(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.492(13) . ?
C6A C7A 1.400(13) . ?
C7A C8A 1.392(15) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.363(16) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.401(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.505(14) . ?
C11A C12A 1.478(14) . ?
C13A C14A 1.364(15) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.434(13) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
Mn1B N3B 2.158(9) . ?
Mn1B N1B 2.187(9) . ?
Mn1B O2B 2.190(9) . ?
Mn1B N5B 2.218(10) . ?
Mn1B N2B 2.242(8) . ?
Mn1B O21A 2.291(9) . ?
N1B C5B 1.337(12) . ?
N1B C1B 1.350(12) . ?
N2B C6B 1.338(13) . ?
N2B C10B 1.350(12) . ?
N3B C12B 1.330(13) . ?
N3B C14B 1.362(14) . ?
N4B C12B 1.340(13) . ?
N4B C13B 1.370(13) . ?
N4B C15B 1.483(12) . ?
N5B C16B 1.115(15) . ?
O1B C11B 1.240(12) . ?
O2B H21B 0.805(8) . ?
O2B H22B 1.065(8) . ?
C1B C2B 1.399(15) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.366(16) . ?
C2B H2B1 0.9500 . ?
C3B C4B 1.399(15) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.528(13) . ?
C6B C7B 1.384(13) . ?
C7B C8B 1.384(15) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.386(15) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.390(13) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.506(15) . ?
C11B C12B 1.487(14) . ?
C13B C14B 1.355(17) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.453(14) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
Mn1C N3C 2.128(9) . ?
Mn1C N5C 2.183(9) . ?
Mn1C O61A 2.182(13) . ?
Mn1C O2C 2.217(10) . ?
Mn1C N1C 2.216(8) . ?
Mn1C N2C 2.246(8) . ?
N1C C5C 1.341(13) . ?
N1C C1C 1.352(12) . ?
N2C C10C 1.349(11) . ?
N2C C6C 1.350(12) . ?
N3C C12C 1.345(11) . ?
N3C C14C 1.361(13) . ?
N4C C12C 1.363(12) . ?
N4C C13C 1.380(13) . ?
N4C C15C 1.467(11) . ?
N5C C16C 1.145(14) . ?
O1C C11C 1.211(11) . ?
O2C H21C 0.653(7) . ?
C1C C2C 1.348(16) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.378(16) . ?
C2C H2C1 0.9500 . ?
C3C C4C 1.390(13) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.380(14) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.500(12) . ?
C6C C7C 1.401(13) . ?
C7C C8C 1.377(14) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.348(15) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.407(13) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.542(13) . ?
C11C C12C 1.458(13) . ?
C13C C14C 1.376(14) . ?
C13C H13C 0.9500 . ?
C14C H14C 0.9500 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C C17C 1.424(16) . ?
C17C H17W 0.9800 . ?
C17C H17X 0.9800 . ?
C17C H17Z 0.9800 . ?
Cl1A O14A 1.403(9) . ?
Cl1A O11A 1.410(10) . ?
Cl1A O13A 1.449(12) . ?
Cl1A O12A 1.446(7) . ?
Cl2A O24A 1.400(10) . ?
Cl2A O23A 1.426(8) . ?
Cl2A O22A 1.436(8) . ?
Cl2A O21A 1.467(8) . ?
Cl3A O34A 1.415(11) . ?
Cl3A O32A 1.426(9) . ?
Cl3A O31A 1.438(10) . ?
Cl3A O33A 1.459(7) . ?
Cl4A O43A 1.384(12) . ?
Cl4A O42A 1.432(8) . ?
Cl4A O41A 1.452(9) . ?
Cl4A O44A 1.453(7) . ?
Cl5A O53A 1.404(8) . ?
Cl5A O54A 1.434(7) . ?
Cl5A O52A 1.451(8) . ?
Cl5A O51A 1.451(9) . ?
Cl6A O61A 1.363(12) . ?
Cl6A O64A 1.432(14) . ?
Cl6A O63A 1.428(9) . ?
Cl6A O62A 1.447(14) . ?
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
C5A N1A C1A C2A -1.4(18) . . . . ?
Mn1A N1A C1A C2A 171.2(9) . . . . ?
N1A C1A C2A C3A -1(2) . . . . ?
C1A C2A C3A C4A 1(2) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
C1A N1A C5A C4A 3.3(17) . . . . ?
Mn1A N1A C5A C4A -169.9(10) . . . . ?
C1A N1A C5A C6A -176.0(10) . . . . ?
Mn1A N1A C5A C6A 10.7(12) . . . . ?
C3A C4A C5A N1A -3(2) . . . . ?
C3A C4A C5A C6A 176.0(12) . . . . ?
C10A N2A C6A C7A -1.6(17) . . . . ?
Mn1A N2A C6A C7A 175.2(9) . . . . ?
C10A N2A C6A C5A 178.9(10) . . . . ?
Mn1A N2A C6A C5A -4.3(12) . . . . ?
N1A C5A C6A N2A -4.0(15) . . . . ?
C4A C5A C6A N2A 176.6(11) . . . . ?
N1A C5A C6A C7A 176.4(11) . . . . ?
C4A C5A C6A C7A -2.9(18) . . . . ?
N2A C6A C7A C8A 1.8(19) . . . . ?
C5A C6A C7A C8A -178.7(11) . . . . ?
C6A C7A C8A C9A -1(2) . . . . ?
C7A C8A C9A C10A 1(2) . . . . ?
C6A N2A C10A C9A 1.1(17) . . . . ?
Mn1A N2A C10A C9A -175.2(9) . . . . ?
C6A N2A C10A C11A 178.8(11) . . . . ?
Mn1A N2A C10A C11A 2.5(17) . . . . ?
C8A C9A C10A N2A -0.8(19) . . . . ?
C8A C9A C10A C11A -178.7(12) . . . . ?
N2A C10A C11A O1A 171.6(12) . . . . ?
C9A C10A C11A O1A -10.6(17) . . . . ?
N2A C10A C11A C12A -7.1(19) . . . . ?
C9A C10A C11A C12A 170.8(12) . . . . ?
C14A N3A C12A N4A -0.8(14) . . . . ?
Mn1A N3A C12A N4A -179.2(8) . . . . ?
C14A N3A C12A C11A 177.4(12) . . . . ?
Mn1A N3A C12A C11A -0.9(19) . . . . ?
C13A N4A C12A N3A 0.3(14) . . . . ?
C15A N4A C12A N3A -178.8(13) . . . . ?
C13A N4A C12A C11A -178.1(12) . . . . ?
C15A N4A C12A C11A 3(2) . . . . ?
O1A C11A C12A N3A -172.2(13) . . . . ?
C10A C11A C12A N3A 6(2) . . . . ?
O1A C11A C12A N4A 5.9(19) . . . . ?
C10A C11A C12A N4A -175.5(12) . . . . ?
C12A N4A C13A C14A 0.4(15) . . . . ?
C15A N4A C13A C14A 179.5(13) . . . . ?
C12A N3A C14A C13A 1.1(15) . . . . ?
Mn1A N3A C14A C13A 179.6(9) . . . . ?
N4A C13A C14A N3A -0.9(15) . . . . ?
C5B N1B C1B C2B 0.0(18) . . . . ?
Mn1B N1B C1B C2B 167.1(9) . . . . ?
N1B C1B C2B C3B 1(2) . . . . ?
C1B C2B C3B C4B -1.5(19) . . . . ?
C2B C3B C4B C5B 1.9(19) . . . . ?
C1B N1B C5B C4B 0.4(17) . . . . ?
Mn1B N1B C5B C4B -167.8(9) . . . . ?
C1B N1B C5B C6B 178.8(10) . . . . ?
Mn1B N1B C5B C6B 10.6(12) . . . . ?
C3B C4B C5B N1B -1.3(18) . . . . ?
C3B C4B C5B C6B -179.7(11) . . . . ?
C10B N2B C6B C7B 2.5(17) . . . . ?
Mn1B N2B C6B C7B -173.6(9) . . . . ?
C10B N2B C6B C5B -178.1(10) . . . . ?
Mn1B N2B C6B C5B 5.8(12) . . . . ?
N1B C5B C6B N2B -11.2(15) . . . . ?
C4B C5B C6B N2B 167.3(11) . . . . ?
N1B C5B C6B C7B 168.2(11) . . . . ?
C4B C5B C6B C7B -13.3(17) . . . . ?
N2B C6B C7B C8B -2.8(18) . . . . ?
C5B C6B C7B C8B 177.8(11) . . . . ?
C6B C7B C8B C9B 1.9(19) . . . . ?
C7B C8B C9B C10B -0.9(18) . . . . ?
C6B N2B C10B C9B -1.4(17) . . . . ?
Mn1B N2B C10B C9B 174.1(8) . . . . ?
C6B N2B C10B C11B 178.3(11) . . . . ?
Mn1B N2B C10B C11B -6.2(17) . . . . ?
C8B C9B C10B N2B 0.6(18) . . . . ?
C8B C9B C10B C11B -179.1(11) . . . . ?
N2B C10B C11B O1B 174.5(11) . . . . ?
C9B C10B C11B O1B -5.8(17) . . . . ?
N2B C10B C11B C12B -9(2) . . . . ?
C9B C10B C11B C12B 171.1(11) . . . . ?
C14B N3B C12B N4B 2.5(14) . . . . ?
Mn1B N3B C12B N4B 178.5(8) . . . . ?
C14B N3B C12B C11B 179.9(12) . . . . ?
Mn1B N3B C12B C11B -4.0(18) . . . . ?
C13B N4B C12B N3B -2.8(14) . . . . ?
C15B N4B C12B N3B 178.9(11) . . . . ?
C13B N4B C12B C11B 179.7(11) . . . . ?
C15B N4B C12B C11B 1.4(19) . . . . ?
O1B C11B C12B N3B -168.6(12) . . . . ?
C10B C11B C12B N3B 15(2) . . . . ?
O1B C11B C12B N4B 8.6(18) . . . . ?
C10B C11B C12B N4B -168.4(11) . . . . ?
C12B N4B C13B C14B 1.9(14) . . . . ?
C15B N4B C13B C14B -179.7(11) . . . . ?
N4B C13B C14B N3B -0.4(15) . . . . ?
C12B N3B C14B C13B -1.3(15) . . . . ?
Mn1B N3B C14B C13B -177.5(9) . . . . ?
C5C N1C C1C C2C -0.4(19) . . . . ?
Mn1C N1C C1C C2C -165.4(10) . . . . ?
N1C C1C C2C C3C 2(2) . . . . ?
C1C C2C C3C C4C -2.8(18) . . . . ?
C2C C3C C4C C5C 2.1(18) . . . . ?
C1C N1C C5C C4C -0.3(18) . . . . ?
Mn1C N1C C5C C4C 166.1(9) . . . . ?
C1C N1C C5C C6C 178.7(11) . . . . ?
Mn1C N1C C5C C6C -14.9(13) . . . . ?
C3C C4C C5C N1C -0.6(18) . . . . ?
C3C C4C C5C C6C -179.5(11) . . . . ?
C10C N2C C6C C7C -1.7(16) . . . . ?
Mn1C N2C C6C C7C 172.8(9) . . . . ?
C10C N2C C6C C5C 179.3(10) . . . . ?
Mn1C N2C C6C C5C -6.3(12) . . . . ?
N1C C5C C6C N2C 14.4(15) . . . . ?
C4C C5C C6C N2C -166.6(11) . . . . ?
N1C C5C C6C C7C -164.7(11) . . . . ?
C4C C5C C6C C7C 14.3(17) . . . . ?
N2C C6C C7C C8C -1.3(18) . . . . ?
C5C C6C C7C C8C 177.8(11) . . . . ?
C6C C7C C8C C9C 3.4(19) . . . . ?
C7C C8C C9C C10C -2.6(19) . . . . ?
C6C N2C C10C C9C 2.5(16) . . . . ?
Mn1C N2C C10C C9C -171.1(8) . . . . ?
C6C N2C C10C C11C -178.5(10) . . . . ?
Mn1C N2C C10C C11C 8.0(15) . . . . ?
C8C C9C C10C N2C -0.3(18) . . . . ?
C8C C9C C10C C11C -179.5(11) . . . . ?
N2C C10C C11C O1C -172.7(11) . . . . ?
C9C C10C C11C O1C 6.4(15) . . . . ?
N2C C10C C11C C12C 8.1(17) . . . . ?
C9C C10C C11C C12C -172.8(10) . . . . ?
C14C N3C C12C N4C 1.0(14) . . . . ?
Mn1C N3C C12C N4C 173.6(8) . . . . ?
C14C N3C C12C C11C -177.5(12) . . . . ?
Mn1C N3C C12C C11C -4.9(18) . . . . ?
C13C N4C C12C N3C 0.4(13) . . . . ?
C15C N4C C12C N3C 179.5(12) . . . . ?
C13C N4C C12C C11C 179.0(10) . . . . ?
C15C N4C C12C C11C -1.9(19) . . . . ?
O1C C11C C12C N3C 170.5(12) . . . . ?
C10C C11C C12C N3C -10.3(19) . . . . ?
O1C C11C C12C N4C -7.9(17) . . . . ?
C10C C11C C12C N4C 171.3(10) . . . . ?
C12C N4C C13C C14C -1.6(13) . . . . ?
C15C N4C C13C C14C 179.3(11) . . . . ?
C12C N3C C14C C13C -2.0(15) . . . . ?
Mn1C N3C C14C C13C -175.0(9) . . . . ?
N4C C13C C14C N3C 2.3(14) . . . . ?
O24A Cl2A O21A Mn1B 160.7(6) . . . . ?
O23A Cl2A O21A Mn1B 40.2(7) . . . . ?
O22A Cl2A O21A Mn1B -79.2(7) . . . . ?
O64A Cl6A O61A Mn1C 109.4(13) . . . . ?
O63A Cl6A O61A Mn1C -11.4(15) . . . . ?
O62A Cl6A O61A Mn1C -129.7(12) . . . . ?
