#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:25:39 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/27/7122798.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_7122798
loop_
_publ_author_name
'Kumar, Amit'
'Sil, Debangsu'
'Usman, Mohammad'
'Rath, Sankar Prasad'
_publ_section_title
;
 Dimanganese(III) porphyrin dication diradical and its transformation to a
 μ-hydroxo porphyrin-oxophlorin heterodimer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09366K
_journal_year                    2019
_chemical_formula_sum            'C74 H92 Cl4 Mn2 N8 O18'
_chemical_formula_weight         1633.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.489(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   19.481(5)
_cell_length_b                   9.679(5)
_cell_length_c                   22.850(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     4289(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.100
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0528
_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)+(0.0482P)²+4.3733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5560
_reflns_number_total             7999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09366k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7122798
_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   0.901
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Mn1 Mn 0.92838(2) 0.33130(5) 0.16269(2) 0.02144(13) Uani 1 1 d . . . . .
O1 O 0.84394(12) 0.4544(2) 0.19202(11) 0.0263(5) Uani 1 1 d D . . . .
H1 H 0.8378(19) 0.438(4) 0.2269(16) 0.039 Uiso 1 1 d . U . . .
H2 H 0.8086(13) 0.455(4) 0.1681(13) 0.039 Uiso 1 1 d D U . . .
Cl1 Cl 1.05130(5) 0.07306(9) 0.14970(4) 0.0402(3) Uani 1 1 d . . . . .
O2 O 1.01087(12) 0.1913(2) 0.12639(10) 0.0322(6) Uani 1 1 d . . . . .
O3 O 1.09987(14) 0.1185(4) 0.19630(15) 0.0673(9) Uani 1 1 d . . . . .
O4 O 1.08578(14) 0.0153(3) 0.10294(13) 0.0547(8) Uani 1 1 d . . . . .
O5 O 1.00518(14) -0.0260(3) 0.17119(13) 0.0515(8) Uani 1 1 d . . . . .
N1 N 0.85846(13) 0.2130(3) 0.11530(11) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.93422(13) 0.4543(3) 0.09370(12) 0.0240(6) Uani 1 1 d . . . . .
N3 N 1.00241(13) 0.4386(3) 0.20819(12) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.92482(13) 0.2021(3) 0.23066(11) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.81718(16) 0.1158(3) 0.13455(13) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.77482(16) 0.0518(3) 0.08668(14) 0.0240(8) Uani 1 1 d . . . . .
C3 C 0.79257(17) 0.1134(3) 0.03683(14) 0.0258(8) Uani 1 1 d . . . . .
C4 C 0.84201(17) 0.2193(3) 0.05399(14) 0.0247(8) Uani 1 1 d . . . . .
C5 C 0.86324(17) 0.3223(4) 0.01981(14) 0.0280(8) Uani 1 1 d . . . . .
H5A H 0.8503 0.3148 -0.0212 0.034 Uiso 1 1 calc R U . . .
C6 C 0.90219(17) 0.4385(3) 0.03839(15) 0.0270(8) Uani 1 1 d . . . . .
C7 C 0.91232(18) 0.5578(4) 0.00306(15) 0.0300(9) Uani 1 1 d . . . . .
C8 C 0.95167(18) 0.6471(4) 0.03785(15) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.96565(17) 0.5833(3) 0.09444(15) 0.0280(8) Uani 1 1 d . . . . .
C10 C 1.00891(17) 0.6326(3) 0.14062(15) 0.0277(8) Uani 1 1 d . . . . .
H10A H 1.0264 0.7235 0.1367 0.033 Uiso 1 1 calc R U . . .
C11 C 1.02963(16) 0.5637(3) 0.19214(15) 0.0243(8) Uani 1 1 d . . . . .
C12 C 1.08228(17) 0.6070(3) 0.23629(16) 0.0297(8) Uani 1 1 d . . . . .
C13 C 1.08721(17) 0.5074(3) 0.27909(16) 0.0290(8) Uani 1 1 d . . . . .
C14 C 1.03730(17) 0.4050(3) 0.26056(16) 0.0292(8) Uani 1 1 d . . . . .
C15 C 1.02534(18) 0.2824(4) 0.29204(16) 0.0340(9) Uani 1 1 d . . . . .
H15A H 1.0554 0.2650 0.3265 0.041 Uiso 1 1 calc R U . . .
C16 C 0.97528(17) 0.1876(4) 0.27787(15) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.96275(18) 0.0613(4) 0.30916(15) 0.0312(8) Uani 1 1 d . . . . .
C18 C 0.90454(16) 0.0044(3) 0.28186(14) 0.0226(7) Uani 1 1 d . . . . .
C19 C 0.88120(15) 0.0970(3) 0.23511(13) 0.0185(7) Uani 1 1 d . . . . .
C20 C 0.81682(16) 0.0881(3) 0.19710(13) 0.0193(7) Uani 1 1 d . . . . .
C21 C 0.72576(18) -0.0658(4) 0.09049(14) 0.0301(8) Uani 1 1 d . . . . .
H21A H 0.7018 -0.0826 0.0510 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6905 -0.0391 0.1168 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7597(2) -0.1996(4) 0.11302(16) 0.0365(9) Uani 1 1 d . . . . .
H22A H 0.7245 -0.2714 0.1147 0.055 Uiso 1 1 calc R U . . .
H22B H 0.7830 -0.1846 0.1525 0.055 Uiso 1 1 calc R U . . .
H22C H 0.7936 -0.2289 0.0864 0.055 Uiso 1 1 calc R U . . .
C23 C 0.76462(19) 0.0872(4) -0.02555(14) 0.0361(9) Uani 1 1 d . . . . .
H23A H 0.7499 -0.0105 -0.0297 0.043 Uiso 1 1 calc R U . . .
H23B H 0.8016 0.1026 -0.0517 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7040(3) 0.1802(5) -0.04450(19) 0.0730(16) Uani 1 1 d . . . . .
H24A H 0.6892 0.1641 -0.0861 0.110 Uiso 1 1 calc R U . . .
H24B H 0.7179 0.2770 -0.0388 0.110 Uiso 1 1 calc R U . . .
H24C H 0.6659 0.1597 -0.0209 0.110 Uiso 1 1 calc R U . . .
C25 C 0.88235(18) 0.5761(4) -0.05894(16) 0.0385(10) Uani 1 1 d . . . . .
H25A H 0.8847 0.4871 -0.0800 0.046 Uiso 1 1 calc R U . . .
H25B H 0.9103 0.6443 -0.0786 0.046 Uiso 1 1 calc R U . . .
C26 C 0.8075(2) 0.6252(5) -0.0632(2) 0.0546(12) Uani 1 1 d . . . . .
H26A H 0.7902 0.6365 -0.1046 0.082 Uiso 1 1 calc R U . . .
H26B H 0.8049 0.7139 -0.0428 0.082 Uiso 1 1 calc R U . . .
H26C H 0.7793 0.5567 -0.0449 0.082 Uiso 1 1 calc R U . . .
C27 C 0.97549(19) 0.7891(4) 0.02262(17) 0.0366(10) Uani 1 1 d . . . . .
H27A H 0.9824 0.7924 -0.0197 0.044 Uiso 1 1 calc R U . . .
H27B H 1.0204 0.8084 0.0452 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9239(2) 0.9002(4) 0.03612(18) 0.0453(11) Uani 1 1 d . . . . .
H28A H 0.9416 0.9911 0.0262 0.068 Uiso 1 1 calc R U . . .
H28B H 0.9171 0.8976 0.0781 0.068 Uiso 1 1 calc R U . . .
H28C H 0.8798 0.8832 0.0128 0.068 Uiso 1 1 calc R U . . .
C29 C 1.12489(18) 0.7365(3) 0.23389(17) 0.0345(9) Uani 1 1 d . . . . .
H29A H 1.1485 0.7551 0.2734 0.041 Uiso 1 1 calc R U . . .
H29B H 1.0939 0.8155 0.2231 0.041 Uiso 1 1 calc R U . . .
C30 C 1.1788(2) 0.7260(4) 0.18960(19) 0.0476(11) Uani 1 1 d . . . . .
H30A H 1.2064 0.8108 0.1909 0.071 Uiso 1 1 calc R U . . .
H30B H 1.1555 0.7136 0.1500 0.071 Uiso 1 1 calc R U . . .
H30C H 1.2090 0.6467 0.1996 0.071 Uiso 1 1 calc R U . . .
C31 C 1.13019(19) 0.5079(4) 0.33636(17) 0.0376(9) Uani 1 1 d . . . . .
H31A H 1.1720 0.5644 0.3330 0.045 Uiso 1 1 calc R U . . .
H31B H 1.1451 0.4123 0.3465 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0906(2) 0.5659(4) 0.38514(19) 0.0497(11) Uani 1 1 d . . . . .
H32A H 1.1205 0.5666 0.4222 0.075 Uiso 1 1 calc R U . . .
H32B H 1.0501 0.5081 0.3895 0.075 Uiso 1 1 calc R U . . .
H32C H 1.0757 0.6604 0.3751 0.075 Uiso 1 1 calc R U . . .
C33 C 1.0082(2) 0.0086(5) 0.3604(2) 0.0549(13) Uani 1 1 d . . . . .
H33A H 1.0538 0.0455 0.3585 0.066 Uiso 0.6211 1 d . U P A 1
H33B H 1.0120 -0.0908 0.3565 0.066 Uiso 0.6211 1 d . U P A 1
C34 C 0.9882(4) 0.0343(11) 0.4134(3) 0.082(3) Uani 0.621(7) 1 d . . P A 1
H34D H 1.0181 -0.0157 0.4432 0.124 Uiso 0.621(7) 1 calc R U P A 1
H34E H 0.9404 0.0039 0.4147 0.124 Uiso 0.621(7) 1 calc R U P A 1
H34F H 0.9914 0.1337 0.4214 0.124 Uiso 0.621(7) 1 calc R U P A 1
H33C H 0.9862 -0.0723 0.3747 0.099 Uiso 0.3789 1 d . U P A 2
H33D H 1.0092 0.0763 0.3908 0.099 Uiso 0.3789 1 d . U P A 2
C34A C 1.0705(5) -0.0278(10) 0.3554(4) 0.033(3) Uiso 0.379(7) 1 d . . P A 2
H34A H 1.0940 -0.0466 0.3944 0.049 Uiso 0.379(7) 1 calc R U P A 2
H34B H 1.0945 0.0467 0.3367 0.049 Uiso 0.379(7) 1 calc R U P A 2
H34C H 1.0707 -0.1114 0.3312 0.049 Uiso 0.379(7) 1 calc R U P A 2
C35 C 0.87766(17) -0.1385(3) 0.29126(14) 0.0231(7) Uani 1 1 d . . . . .
H35A H 0.8275 -0.1411 0.2794 0.028 Uiso 1 1 calc R U . . .
H35B H 0.8850 -0.1622 0.3335 0.028 Uiso 1 1 calc R U . . .
C36 C 0.9139(2) -0.2446(4) 0.25570(17) 0.0381(9) Uani 1 1 d . . . . .
H36A H 0.8966 -0.3372 0.2635 0.057 Uiso 1 1 calc R U . . .
H36B H 0.9637 -0.2411 0.2670 0.057 Uiso 1 1 calc R U . . .
H36C H 0.9048 -0.2238 0.2137 0.057 Uiso 1 1 calc R U . . .
C37 C 0.75481(16) 0.0746(3) 0.21959(13) 0.0196(7) Uani 1 1 d . . . . .
H37A H 0.7150 0.0645 0.1925 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.83347(4) 0.38931(9) 0.36272(4) 0.0314(2) Uani 1 1 d . . . . .
O6 O 0.88777(15) 0.4864(4) 0.36744(14) 0.0689(10) Uani 1 1 d . . . . .
O7 O 0.77627(14) 0.4381(3) 0.39216(11) 0.0431(7) Uani 1 1 d . . . . .
O8 O 0.80929(14) 0.3691(3) 0.30205(10) 0.0462(7) Uani 1 1 d . . . . .
O9 O 0.85520(15) 0.2583(3) 0.38613(14) 0.0627(9) 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'
Cl Cl 0.1484 0.1585 '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'
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
N2 Mn1 N3 90.48(11) . .
N2 Mn1 N4 177.74(11) . .
N3 Mn1 N4 89.86(11) . .
N2 Mn1 N1 90.06(11) . .
N3 Mn1 N1 175.98(10) . .
N4 Mn1 N1 89.44(11) . .
N2 Mn1 O1 91.06(10) . .
N3 Mn1 O1 94.84(10) . .
N4 Mn1 O1 91.14(10) . .
N1 Mn1 O1 89.13(10) . .
N2 Mn1 O2 88.40(9) . .
N3 Mn1 O2 89.97(10) . .
N4 Mn1 O2 89.37(9) . .
N1 Mn1 O2 86.07(10) . .
O1 Mn1 O2 175.17(9) . .
Mn1 O1 H1 112(3) . .
Mn1 O1 H2 113(3) . .
H1 O1 H2 116(4) . .
O3 Cl1 O4 110.70(19) . .
O3 Cl1 O5 110.10(19) . .
O4 Cl1 O5 110.45(17) . .
O3 Cl1 O2 109.11(18) . .
O4 Cl1 O2 108.03(15) . .
O5 Cl1 O2 108.38(15) . .
Cl1 O2 Mn1 134.14(13) . .
C1 N1 C4 105.7(3) . .
C1 N1 Mn1 128.3(2) . .
C4 N1 Mn1 126.0(2) . .
C6 N2 C9 105.9(3) . .
C6 N2 Mn1 127.8(2) . .
C9 N2 Mn1 125.9(2) . .
C14 N3 C11 105.7(3) . .
C14 N3 Mn1 127.8(2) . .
C11 N3 Mn1 126.5(2) . .
C19 N4 C16 105.7(2) . .
C19 N4 Mn1 127.2(2) . .
C16 N4 Mn1 126.1(2) . .
N1 C1 C2 111.7(3) . .
N1 C1 C20 120.8(3) . .
C2 C1 C20 127.5(3) . .
C3 C2 C1 105.9(3) . .
C3 C2 C21 126.7(3) . .
C1 C2 C21 127.2(3) . .
C2 C3 C4 107.6(3) . .
C2 C3 C23 128.6(3) . .
C4 C3 C23 123.7(3) . .
C5 C4 N1 123.6(3) . .
C5 C4 C3 127.0(3) . .
N1 C4 C3 108.9(3) . .
C4 C5 C6 127.0(3) . .
C4 C5 H5A 116.5 . .
C6 C5 H5A 116.5 . .
N2 C6 C5 123.9(3) . .
N2 C6 C7 110.9(3) . .
C5 C6 C7 125.2(3) . .
C8 C7 C6 106.4(3) . .
C8 C7 C25 128.9(3) . .
C6 C7 C25 124.7(4) . .
C7 C8 C9 107.5(3) . .
C7 C8 C27 128.0(3) . .
C9 C8 C27 124.5(4) . .
C10 C9 N2 124.0(3) . .
C10 C9 C8 126.4(3) . .
N2 C9 C8 109.3(3) . .
C9 C10 C11 126.6(3) . .
C9 C10 H10A 116.7 . .
C11 C10 H10A 116.7 . .
C10 C11 N3 124.1(3) . .
C10 C11 C12 126.3(3) . .
N3 C11 C12 109.6(3) . .
C13 C12 C11 107.1(3) . .
C13 C12 C29 127.6(3) . .
C11 C12 C29 125.3(3) . .
C12 C13 C14 106.1(3) . .
C12 C13 C31 128.5(3) . .
C14 C13 C31 125.1(3) . .
N3 C14 C15 123.7(3) . .
N3 C14 C13 111.4(3) . .
C15 C14 C13 124.9(3) . .
C16 C15 C14 126.5(3) . .
C16 C15 H15A 116.8 . .
C14 C15 H15A 116.8 . .
C15 C16 N4 123.6(3) . .
C15 C16 C17 127.2(3) . .
N4 C16 C17 109.1(3) . .
C18 C17 C16 106.7(3) . .
C18 C17 C33 129.1(3) . .
C16 C17 C33 124.2(3) . .
C17 C18 C19 106.3(3) . .
C17 C18 C35 126.5(3) . .
C19 C18 C35 126.3(3) . .
N4 C19 C18 111.9(3) . .
N4 C19 C20 121.1(3) . .
C18 C19 C20 126.9(3) . .
C37 C20 C1 118.4(3) . .
C37 C20 C19 121.6(3) . .
C1 C20 C19 119.3(3) . .
C2 C21 C22 114.1(3) . .
C2 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
C2 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 111.9(3) . .
C3 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
C3 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 112.5(3) . .
C7 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C7 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C28 112.0(3) . .
C8 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
C8 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 C30 112.6(3) . .
C12 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
C12 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 111.3(3) . .
C13 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C13 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34A C33 C17 121.4(6) . .
C34 C33 C17 116.7(5) . .
C34 C33 H33A 108.8 . .
C17 C33 H33A 108.7 . .
C34 C33 H33B 107.6 . .
C17 C33 H33B 108.2 . .
H33A C33 H33B 106.4 . .
C34A C33 H33C 105.2 . .
C17 C33 H33C 107.2 . .
C34A C33 H33D 107.4 . .
C17 C33 H33D 107.9 . .
H33C C33 H33D 106.9 . .
C33 C34 H34D 109.5 . .
C33 C34 H34E 109.5 . .
H34D C34 H34E 109.5 . .
C33 C34 H34F 109.5 . .
H34D C34 H34F 109.5 . .
H34E C34 H34F 109.5 . .
C33 C34A H34A 109.5 . .
C33 C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33 C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C18 C35 C36 111.0(3) . .
C18 C35 H35A 109.4 . .
C36 C35 H35A 109.4 . .
C18 C35 H35B 109.4 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C20 C37 C37 125.0(4) . 2_655
C20 C37 H37A 117.5 . .
C37 C37 H37A 117.5 2_655 .
O6 Cl2 O9 111.7(2) . .
O6 Cl2 O8 109.83(18) . .
O9 Cl2 O8 107.45(19) . .
O6 Cl2 O7 110.79(19) . .
O9 Cl2 O7 109.45(17) . .
O8 Cl2 O7 107.45(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 1.987(3) .
Mn1 N3 1.988(3) .
Mn1 N4 2.000(2) .
Mn1 N1 2.014(3) .
Mn1 O1 2.188(2) .
Mn1 O2 2.316(2) .
O1 H1 0.83(4) .
O1 H2 0.837(18) .
Cl1 O3 1.425(3) .
Cl1 O4 1.429(3) .
Cl1 O5 1.433(3) .
Cl1 O2 1.460(2) .
N1 C1 1.339(4) .
N1 C4 1.408(4) .
N2 C6 1.363(4) .
N2 C9 1.391(4) .
N3 C14 1.358(4) .
N3 C11 1.386(4) .
N4 C19 1.336(4) .
N4 C16 1.395(4) .
C1 C2 1.445(5) .
C1 C20 1.455(4) .
C2 C3 1.359(4) .
C2 C21 1.494(5) .
C3 C4 1.435(5) .
C3 C23 1.498(5) .
C4 C5 1.355(4) .
C5 C6 1.400(5) .
C5 H5A 0.9500 .
C6 C7 1.433(4) .
C7 C8 1.360(5) .
C7 C25 1.490(5) .
C8 C9 1.435(5) .
C8 C27 1.502(5) .
C9 C10 1.372(5) .
C10 C11 1.379(5) .
C10 H10A 0.9500 .
C11 C12 1.431(5) .
C12 C13 1.370(5) .
C12 C29 1.508(5) .
C13 C14 1.424(5) .
C13 C31 1.484(5) .
C14 C15 1.419(5) .
C15 C16 1.356(5) .
C15 H15A 0.9500 .
C16 C17 1.449(4) .
C17 C18 1.358(5) .
C17 C33 1.488(5) .
C18 C19 1.435(4) .
C18 C35 1.502(4) .
C19 C20 1.458(4) .
C20 C37 1.364(4) .
C21 C22 1.521(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.514(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.528(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.523(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.530(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.523(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34A 1.280(10) .
C33 C34 1.331(8) .
C33 H33A 0.9623 .
C33 H33B 0.9697 .
C33 H33C 0.9645 .
C33 H33D 0.9534 .
C34 H34D 0.9800 .
C34 H34E 0.9800 .
C34 H34F 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35 C36 1.524(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C37 1.420(6) 2_655
C37 H37A 0.9500 .
Cl2 O6 1.411(3) .
Cl2 O9 1.424(3) .
Cl2 O8 1.434(3) .
Cl2 O7 1.435(3) .
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
O1 H1 O8 0.83(4) 1.97(4) 2.790(3) 168(4) .
O1 H1 O8 0.83(4) 1.97(4) 2.790(3) 168(4) .
O1 H2 O7 0.837(18) 2.055(19) 2.889(4) 175(4) 2_655
O1 H2 O7 0.837(18) 2.055(19) 2.889(4) 175(4) 2_655
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_4
O3 Cl1 O2 Mn1 -69.1(3) .
O4 Cl1 O2 Mn1 170.5(2) .
O5 Cl1 O2 Mn1 50.8(3) .
C4 N1 C1 C2 2.4(3) .
Mn1 N1 C1 C2 -179.0(2) .
C4 N1 C1 C20 -175.7(3) .
Mn1 N1 C1 C20 2.8(4) .
N1 C1 C2 C3 0.6(4) .
C20 C1 C2 C3 178.6(3) .
N1 C1 C2 C21 176.1(3) .
C20 C1 C2 C21 -6.0(5) .
C1 C2 C3 C4 -3.4(3) .
C21 C2 C3 C4 -178.8(3) .
C1 C2 C3 C23 -179.8(3) .
C21 C2 C3 C23 4.7(5) .
C1 N1 C4 C5 167.2(3) .
Mn1 N1 C4 C5 -11.4(4) .
C1 N1 C4 C3 -4.5(3) .
Mn1 N1 C4 C3 176.9(2) .
C2 C3 C4 C5 -166.4(3) .
C23 C3 C4 C5 10.3(5) .
C2 C3 C4 N1 5.0(3) .
C23 C3 C4 N1 -178.3(3) .
N1 C4 C5 C6 -1.8(5) .
C3 C4 C5 C6 168.3(3) .
C9 N2 C6 C5 -178.8(3) .
Mn1 N2 C6 C5 -5.8(4) .
C9 N2 C6 C7 -0.4(3) .
Mn1 N2 C6 C7 172.6(2) .
C4 C5 C6 N2 11.0(5) .
C4 C5 C6 C7 -167.2(3) .
N2 C6 C7 C8 0.3(4) .
C5 C6 C7 C8 178.7(3) .
N2 C6 C7 C25 -178.0(3) .
C5 C6 C7 C25 0.4(5) .
C6 C7 C8 C9 -0.1(4) .
C25 C7 C8 C9 178.1(3) .
C6 C7 C8 C27 -178.2(3) .
C25 C7 C8 C27 -0.1(6) .
C6 N2 C9 C10 -173.4(3) .
Mn1 N2 C9 C10 13.5(4) .
C6 N2 C9 C8 0.3(3) .
Mn1 N2 C9 C8 -172.8(2) .
C7 C8 C9 C10 173.4(3) .
C27 C8 C9 C10 -8.4(5) .
C7 C8 C9 N2 -0.1(4) .
C27 C8 C9 N2 178.1(3) .
N2 C9 C10 C11 1.8(5) .
C8 C9 C10 C11 -170.8(3) .
C9 C10 C11 N3 -8.6(5) .
C9 C10 C11 C12 170.2(3) .
C14 N3 C11 C10 178.7(3) .
Mn1 N3 C11 C10 -0.6(4) .
C14 N3 C11 C12 -0.2(3) .
Mn1 N3 C11 C12 -179.6(2) .
C10 C11 C12 C13 -178.7(3) .
N3 C11 C12 C13 0.3(4) .
C10 C11 C12 C29 -0.3(5) .
N3 C11 C12 C29 178.6(3) .
C11 C12 C13 C14 -0.2(4) .
C29 C12 C13 C14 -178.5(3) .
C11 C12 C13 C31 -174.9(3) .
C29 C12 C13 C31 6.8(6) .
C11 N3 C14 C15 -179.4(3) .
Mn1 N3 C14 C15 -0.1(5) .
C11 N3 C14 C13 0.1(4) .
Mn1 N3 C14 C13 179.4(2) .
C12 C13 C14 N3 0.1(4) .
C31 C13 C14 N3 175.0(3) .
C12 C13 C14 C15 179.6(3) .
C31 C13 C14 C15 -5.5(6) .
N3 C14 C15 C16 -5.5(6) .
C13 C14 C15 C16 175.1(4) .
C14 C15 C16 N4 -3.7(6) .
C14 C15 C16 C17 179.3(4) .
C19 N4 C16 C15 -173.3(3) .
Mn1 N4 C16 C15 17.5(5) .
C19 N4 C16 C17 4.1(4) .
Mn1 N4 C16 C17 -165.1(2) .
C15 C16 C17 C18 175.5(4) .
N4 C16 C17 C18 -1.8(4) .
C15 C16 C17 C33 -5.7(6) .
N4 C16 C17 C33 177.0(4) .
C16 C17 C18 C19 -1.1(4) .
C33 C17 C18 C19 -179.9(4) .
C16 C17 C18 C35 168.4(3) .
C33 C17 C18 C35 -10.3(6) .
C16 N4 C19 C18 -5.0(3) .
Mn1 N4 C19 C18 164.1(2) .
C16 N4 C19 C20 172.4(3) .
Mn1 N4 C19 C20 -18.5(4) .
C17 C18 C19 N4 3.9(4) .
C35 C18 C19 N4 -165.7(3) .
C17 C18 C19 C20 -173.2(3) .
C35 C18 C19 C20 17.2(5) .
N1 C1 C20 C37 134.4(3) .
C2 C1 C20 C37 -43.4(5) .
N1 C1 C20 C19 -36.1(4) .
C2 C1 C20 C19 146.1(3) .
N4 C19 C20 C37 -125.5(3) .
C18 C19 C20 C37 51.4(5) .
N4 C19 C20 C1 44.7(4) .
C18 C19 C20 C1 -138.4(3) .
C3 C2 C21 C22 112.1(4) .
C1 C2 C21 C22 -62.4(4) .
C2 C3 C23 C24 91.1(5) .
C4 C3 C23 C24 -84.8(5) .
C8 C7 C25 C26 -96.4(4) .
C6 C7 C25 C26 81.4(4) .
C7 C8 C27 C28 89.3(4) .
C9 C8 C27 C28 -88.6(4) .
C13 C12 C29 C30 104.7(4) .
C11 C12 C29 C30 -73.3(4) .
C12 C13 C31 C32 92.4(4) .
C14 C13 C31 C32 -81.4(4) .
C18 C17 C33 C34A 114.7(7) .
C16 C17 C33 C34A -63.9(8) .
C18 C17 C33 C34 -82.3(7) .
C16 C17 C33 C34 99.1(7) .
C17 C18 C35 C36 -82.0(4) .
C19 C18 C35 C36 85.6(4) .
C1 C20 C37 C37 -167.03(19) 2_655
C19 C20 C37 C37 3.2(4) 2_655
