#------------------------------------------------------------------------------
#$Date: 2019-10-15 03:56:46 +0300 (Tue, 15 Oct 2019) $
#$Revision: 219346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701364.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_7701364
loop_
_publ_author_name
'Lippi, Martina'
'Cametti, Massimo'
'Marti-Rujas, Javier'
_publ_section_title
;
 Ab Initio Powder X-Ray Diffraction Structural Analysis of Bispidine Based
 1D Coordination Polymer: Insight into their Guest Responsive Behaviour.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03765A
_journal_year                    2019
_chemical_formula_moiety         'C58 H62 Cl2 Mn N8 O10, C7 H7 Cl, C H Cl2'
_chemical_formula_sum            'C66 H70 Cl5 Mn N8 O10'
_chemical_formula_weight         1367.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-09 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6584(19)
_cell_length_b                   26.203(2)
_cell_length_c                   10.5621(7)
_cell_measurement_reflns_used    3952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      63.00
_cell_measurement_theta_min      5.62
_cell_volume                     6547.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_number            5636
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        66.278
_diffrn_reflns_theta_max         66.278
_diffrn_reflns_theta_min         5.615
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  0.4554
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56 cubic fit to sin(theta)/lambda - 24 parameters'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       Block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0991
_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)+(0.1888P)²+12.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2955
_refine_ls_wR_factor_ref         0.3260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3604
_reflns_number_total             5636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03765a2.cif
_cod_data_source_block           1_TCM_p_Cl_Tol
_cod_database_code               7701364
_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   0.688
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Mn1 Mn 0.48778(6) 0.250000 0.49086(14) 0.0464(5) Uani 1 2 d S T P
Cl1 Cl 0.46389(13) 0.250000 0.2629(2) 0.0702(8) Uani 1 2 d S T P
Cl2 Cl 0.51481(10) 0.250000 0.7174(2) 0.0594(6) Uani 1 2 d S T P
C102 C 0.4123(3) 0.1011(2) 0.6179(6) 0.0469(15) Uani 1 1 d . . .
H102 H 0.426446 0.075686 0.670582 0.056 Uiso 1 1 calc R U .
O2 O 0.2260(2) 0.08964(19) 0.5834(4) 0.0641(13) Uani 1 1 d . . .
O3 O 0.2489(2) 0.1120(2) 0.7789(5) 0.0772(17) Uani 1 1 d . . .
O4 O 0.21413(18) -0.01236(19) 0.7011(6) 0.0680(14) Uani 1 1 d . . .
C100 C 0.4851(4) 0.0504(4) 0.8706(10) 0.089(3) Uani 1 1 d . . .
H100 H 0.493436 0.025527 0.810681 0.107 Uiso 1 1 calc R U .
O6 O 0.2702(2) -0.13227(19) 0.7712(5) 0.0698(14) Uani 1 1 d . . .
N1 N 0.5519(2) 0.18251(19) 0.4595(5) 0.0492(13) Uani 1 1 d . . .
C101 C 0.4398(4) 0.0443(3) 0.9500(8) 0.072(2) Uani 1 1 d . . .
O100 O 0.2427(2) -0.11022(18) 0.5796(5) 0.0628(13) Uani 1 1 d . . .
C1 C 0.5389(3) 0.1428(2) 0.3863(6) 0.0519(16) Uani 1 1 d . . .
H8 H 0.506344 0.144780 0.337204 0.062 Uiso 1 1 calc R U .
C2 C 0.5713(3) 0.0986(2) 0.3793(6) 0.0491(15) Uani 1 1 d . . .
H7 H 0.560017 0.071649 0.327764 0.059 Uiso 1 1 calc R U .
C3 C 0.6207(2) 0.0949(2) 0.4501(5) 0.0408(13) Uani 1 1 d . . .
C4 C 0.6341(3) 0.1358(2) 0.5281(6) 0.0480(15) Uani 1 1 d . . .
H2 H 0.666450 0.134795 0.578121 0.058 Uiso 1 1 calc R U .
C5 C 0.5989(3) 0.1780(2) 0.5307(7) 0.0541(16) Uani 1 1 d . . .
H1 H 0.608241 0.204727 0.584661 0.065 Uiso 1 1 calc R U .
C6 C 0.3402(2) -0.0501(2) 0.5584(5) 0.0392(13) Uani 1 1 d . . .
H9 H 0.314078 -0.052479 0.486650 0.047 Uiso 1 1 calc R U .
N300 N 0.37021(19) -0.00104(16) 0.5463(5) 0.0382(11) Uani 1 1 d . . .
H3 H 0.398933 0.001190 0.612946 0.046 Uiso 1 1 calc R U .
C8 C 0.3321(2) 0.0428(2) 0.5572(5) 0.0388(13) Uani 1 1 d . . .
H27 H 0.305451 0.041424 0.486238 0.047 Uiso 1 1 calc R U .
C9 C 0.3984(3) 0.0004(2) 0.4225(7) 0.0529(16) Uani 1 1 d . . .
H4 H 0.370435 0.000302 0.356563 0.079 Uiso 1 1 calc R U .
H5 H 0.422313 -0.028954 0.413644 0.079 Uiso 1 1 calc R U .
H6 H 0.420798 0.030849 0.416233 0.079 Uiso 1 1 calc R U .
N101 N 0.4235(2) 0.18410(19) 0.5273(5) 0.0529(14) Uani 1 1 d . . .
C11 C 0.4392(3) 0.1470(3) 0.6090(7) 0.0554(17) Uani 1 1 d . . .
H30 H 0.469918 0.153089 0.661840 0.066 Uiso 1 1 calc R U .
C12 C 0.3640(2) 0.0925(2) 0.5483(6) 0.0409(13) Uani 1 1 d . . .
C13 C 0.3038(2) -0.0538(2) 0.6814(6) 0.0429(13) Uani 1 1 d . . .
C14 C 0.3389(3) -0.0499(2) 0.8073(6) 0.0486(15) Uani 1 1 d . . .
H23 H 0.313386 -0.052996 0.878872 0.058 Uiso 1 1 calc R U .
H22 H 0.365315 -0.078183 0.811120 0.058 Uiso 1 1 calc R U .
N100 N 0.3701(2) -0.00199(18) 0.8179(5) 0.0472(13) Uani 1 1 d . . .
C16 C 0.3313(3) 0.0411(2) 0.8096(5) 0.0461(14) Uani 1 1 d . . .
H14 H 0.352611 0.072671 0.815313 0.055 Uiso 1 1 calc R U .
H13 H 0.305382 0.040015 0.880774 0.055 Uiso 1 1 calc R U .
C17 C 0.2967(2) 0.0411(2) 0.6842(5) 0.0408(13) Uani 1 1 d . . .
C18 C 0.2547(3) 0.0850(2) 0.6907(6) 0.0475(15) Uani 1 1 d . . .
C19 C 0.1825(4) 0.1275(4) 0.5830(9) 0.087(3) Uani 1 1 d . . .
H10 H 0.158702 0.122721 0.510422 0.130 Uiso 1 1 calc R U .
H11 H 0.199341 0.160838 0.579714 0.130 Uiso 1 1 calc R U .
H12 H 0.160311 0.124467 0.658739 0.130 Uiso 1 1 calc R U .
C20 C 0.2642(2) -0.0089(2) 0.6865(5) 0.0436(14) Uani 1 1 d . . .
C21 C 0.4013(3) -0.0018(3) 0.9377(7) 0.0615(19) Uani 1 1 d . . .
H20 H 0.423770 -0.032700 0.943519 0.074 Uiso 1 1 calc R U .
H19 H 0.374560 -0.001960 1.007414 0.074 Uiso 1 1 calc R U .
C22 C 0.5181(6) 0.0933(6) 0.8793(16) 0.149(7) Uani 1 1 d . . .
H15 H 0.548771 0.097962 0.825441 0.178 Uiso 1 1 calc R U .
C24 C 0.4629(9) 0.1235(6) 1.047(2) 0.181(11) Uani 1 1 d . . .
H17 H 0.454745 0.148162 1.107684 0.217 Uiso 1 1 calc R U .
C25 C 0.4305(6) 0.0809(4) 1.0396(12) 0.119(4) Uani 1 1 d . . .
H18 H 0.401149 0.076525 1.097164 0.143 Uiso 1 1 calc R U .
C26 C 0.2709(3) -0.1031(3) 0.6843(6) 0.0488(15) Uani 1 1 d . . .
C27 C 0.2099(4) -0.1565(3) 0.5674(9) 0.078(2) Uani 1 1 d . . .
H25 H 0.230627 -0.180913 0.517949 0.118 Uiso 1 1 calc R U .
H26 H 0.174697 -0.149001 0.526154 0.118 Uiso 1 1 calc R U .
H24 H 0.202593 -0.170396 0.649880 0.118 Uiso 1 1 calc R U .
C28 C 0.3460(3) 0.1315(2) 0.4687(6) 0.0492(15) Uani 1 1 d . . .
H29 H 0.312844 0.127821 0.422111 0.059 Uiso 1 1 calc R U .
C29 C 0.3772(3) 0.1752(2) 0.4592(7) 0.0534(16) Uani 1 1 d . . .
H28 H 0.365434 0.200095 0.402228 0.064 Uiso 1 1 calc R U .
C4S C 0.1253(9) 0.250000 0.486(2) 0.171(11) Uani 1 2 d DS T P
H4S H 0.087570 0.250000 0.461059 0.205 Uiso 1 2 calc R U P
C5S C 0.1424(7) 0.250000 0.612(2) 0.141(8) Uani 1 2 d DS T P
H5S H 0.114822 0.250000 0.674743 0.169 Uiso 1 2 calc R U P
C6S C 0.1997(7) 0.250000 0.6488(14) 0.129(6) Uani 1 2 d DS T P
C1S C 0.2432(7) 0.250000 0.5600(14) 0.133(6) Uani 1 2 d DS T P
H1S H 0.281033 0.250000 0.584207 0.159 Uiso 1 2 calc R U P
C2S C 0.2271(8) 0.250000 0.4323(15) 0.131(6) Uani 1 2 d DS T P
H2S H 0.254485 0.250000 0.369092 0.157 Uiso 1 2 calc R U P
C3S C 0.1703(8) 0.250000 0.401(2) 0.138(7) Uani 1 2 d DS T P
C200 C 0.5046(9) 0.1301(7) 0.972(3) 0.193(15) Uani 1 1 d . . .
H200 H 0.526271 0.159568 0.977694 0.231 Uiso 1 1 calc R U .
Cl3S Cl 0.2191(4) 0.250000 0.8073(6) 0.180(3) Uani 1 2 d DS T P
C201 C 0.1490(17) 0.250000 0.266(3) 0.269(19) Uani 1 2 d S T P
H20A H 0.108396 0.250000 0.266522 0.403 Uiso 1 2 calc R U P
H20B H 0.162456 0.279914 0.223398 0.403 Uiso 0.5 1 calc R U P
H20C H 0.162456 0.220086 0.223398 0.403 Uiso 0.5 1 calc R U P
Cl5S Cl 0.1197(6) 0.750000 0.4991(15) 0.336(7) Uiso 1 2 d DS . P
Cl4S Cl 0.1519(9) 0.8020(9) 0.288(2) 0.357 Uiso 0.5 1 d D U P
C20S C 0.1078(16) 0.750000 0.336(2) 0.298(19) Uiso 1 2 d DS . P
H20S H 0.068495 0.750000 0.307087 0.357 Uiso 1 2 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
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'
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
N101 Mn1 N101 95.5(3) 7_565 .
N101 Mn1 N1 178.4(2) 7_565 .
N101 Mn1 N1 83.51(19) . .
N101 Mn1 N1 83.51(19) 7_565 7_565
N101 Mn1 N1 178.4(2) . 7_565
N1 Mn1 N1 97.4(3) . 7_565
N101 Mn1 Cl1 90.67(15) 7_565 .
N101 Mn1 Cl1 90.67(15) . .
N1 Mn1 Cl1 90.60(14) . .
N1 Mn1 Cl1 90.60(14) 7_565 .
N101 Mn1 Cl2 90.51(14) 7_565 .
N101 Mn1 Cl2 90.51(14) . .
N1 Mn1 Cl2 88.24(14) . .
N1 Mn1 Cl2 88.24(14) 7_565 .
Cl1 Mn1 Cl2 178.24(11) . .
C11 C102 C12 119.6(6) . .
C11 C102 H102 120.2 . .
C12 C102 H102 120.2 . .
C18 O2 C19 115.7(5) . .
C22 C100 C101 120.0(13) . .
C22 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C1 N1 C5 116.5(5) . .
C1 N1 Mn1 121.3(4) . .
C5 N1 Mn1 121.3(4) . .
C25 C101 C100 117.9(10) . .
C25 C101 C21 121.4(10) . .
C100 C101 C21 120.7(8) . .
C26 O100 C27 118.0(6) . .
N1 C1 C2 123.6(6) . .
N1 C1 H8 118.2 . .
C2 C1 H8 118.2 . .
C1 C2 C3 119.4(6) . .
C1 C2 H7 120.3 . .
C3 C2 H7 120.3 . .
C4 C3 C2 117.3(6) . .
C4 C3 C6 120.0(5) . 5_656
C2 C3 C6 122.7(5) . 5_656
C5 C4 C3 119.4(6) . .
C5 C4 H2 120.3 . .
C3 C4 H2 120.3 . .
N1 C5 C4 123.8(6) . .
N1 C5 H1 118.1 . .
C4 C5 H1 118.1 . .
N300 C6 C3 112.4(5) . 5_656
N300 C6 C13 113.1(5) . .
C3 C6 C13 109.9(5) 5_656 .
N300 C6 H9 107.0 . .
C3 C6 H9 107.0 5_656 .
C13 C6 H9 107.0 . .
C8 N300 C9 109.2(4) . .
C8 N300 C6 112.4(4) . .
C9 N300 C6 108.6(4) . .
C8 N300 H3 108.9 . .
C9 N300 H3 108.9 . .
C6 N300 H3 108.9 . .
N300 C8 C12 111.4(4) . .
N300 C8 C17 111.7(5) . .
C12 C8 C17 110.1(5) . .
N300 C8 H27 107.9 . .
C12 C8 H27 107.9 . .
C17 C8 H27 107.9 . .
N300 C9 H4 109.5 . .
N300 C9 H5 109.5 . .
H4 C9 H5 109.5 . .
N300 C9 H6 109.5 . .
H4 C9 H6 109.5 . .
H5 C9 H6 109.5 . .
C29 N101 C11 116.4(6) . .
C29 N101 Mn1 125.2(4) . .
C11 N101 Mn1 117.3(4) . .
N101 C11 C102 123.3(6) . .
N101 C11 H30 118.3 . .
C102 C11 H30 118.3 . .
C102 C12 C28 117.3(6) . .
C102 C12 C8 121.5(5) . .
C28 C12 C8 121.2(5) . .
C20 C13 C26 110.3(5) . .
C20 C13 C6 108.9(5) . .
C26 C13 C6 110.8(5) . .
C20 C13 C14 104.3(5) . .
C26 C13 C14 108.2(5) . .
C6 C13 C14 114.2(5) . .
N100 C14 C13 112.8(5) . .
N100 C14 H23 109.0 . .
C13 C14 H23 109.0 . .
N100 C14 H22 109.0 . .
C13 C14 H22 109.0 . .
H23 C14 H22 107.8 . .
C16 N100 C14 110.0(5) . .
C16 N100 C21 111.5(5) . .
C14 N100 C21 108.8(5) . .
N100 C16 C17 112.4(5) . .
N100 C16 H14 109.1 . .
C17 C16 H14 109.1 . .
N100 C16 H13 109.1 . .
C17 C16 H13 109.1 . .
H14 C16 H13 107.9 . .
C20 C17 C18 108.7(5) . .
C20 C17 C16 104.7(5) . .
C18 C17 C16 107.7(5) . .
C20 C17 C8 107.9(5) . .
C18 C17 C8 111.2(5) . .
C16 C17 C8 116.3(5) . .
O3 C18 O2 124.1(6) . .
O3 C18 C17 124.5(6) . .
O2 C18 C17 111.4(5) . .
O2 C19 H10 109.5 . .
O2 C19 H11 109.5 . .
H10 C19 H11 109.5 . .
O2 C19 H12 109.5 . .
H10 C19 H12 109.5 . .
H11 C19 H12 109.5 . .
O4 C20 C13 124.1(6) . .
O4 C20 C17 124.6(6) . .
C13 C20 C17 111.0(5) . .
N100 C21 C101 112.2(6) . .
N100 C21 H20 109.2 . .
C101 C21 H20 109.2 . .
N100 C21 H19 109.2 . .
C101 C21 H19 109.2 . .
H20 C21 H19 107.9 . .
C100 C22 C200 118.6(16) . .
C100 C22 H15 120.7 . .
C200 C22 H15 120.7 . .
C200 C24 C25 121(2) . .
C200 C24 H17 119.7 . .
C25 C24 H17 119.7 . .
C24 C25 C101 121.8(17) . .
C24 C25 H18 119.1 . .
C101 C25 H18 119.1 . .
O6 C26 O100 123.5(6) . .
O6 C26 C13 124.8(6) . .
O100 C26 C13 111.7(5) . .
O100 C27 H25 109.5 . .
O100 C27 H26 109.5 . .
H25 C27 H26 109.5 . .
O100 C27 H24 109.5 . .
H25 C27 H24 109.5 . .
H26 C27 H24 109.5 . .
C29 C28 C12 119.6(6) . .
C29 C28 H29 120.2 . .
C12 C28 H29 120.2 . .
N101 C29 C28 123.5(6) . .
N101 C29 H28 118.2 . .
C28 C29 H28 118.2 . .
C5S C4S C3S 113(2) . .
C5S C4S H4S 123.4 . .
C3S C4S H4S 123.4 . .
C4S C5S C6S 122.9(18) . .
C4S C5S H5S 118.5 . .
C6S C5S H5S 118.5 . .
C1S C6S C5S 121.6(16) . .
C1S C6S Cl3S 117.1(13) . .
C5S C6S Cl3S 121.3(14) . .
C6S C1S C2S 116.6(16) . .
C6S C1S H1S 121.7 . .
C2S C1S H1S 121.7 . .
C3S C2S C1S 119.8(18) . .
C3S C2S H2S 120.1 . .
C1S C2S H2S 120.1 . .
C2S C3S C4S 126(2) . .
C2S C3S C201 124(2) . .
C4S C3S C201 111(2) . .
C24 C200 C22 121.0(18) . .
C24 C200 H200 119.5 . .
C22 C200 H200 119.5 . .
C3S C201 H20A 109.5 . .
C3S C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
C3S C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
Cl5S C20S Cl4S 100.9(15) . 7_575
Cl5S C20S Cl4S 100.9(15) . .
Cl4S C20S Cl4S 99(2) 7_575 .
Cl5S C20S H20S 117.5 . .
Cl4S C20S H20S 117.6 7_575 .
Cl4S C20S H20S 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N101 2.333(5) 7_565
Mn1 N101 2.333(5) .
Mn1 N1 2.353(5) .
Mn1 N1 2.353(5) 7_565
Mn1 Cl1 2.473(3) .
Mn1 Cl2 2.476(3) .
C102 C11 1.365(9) .
C102 C12 1.376(8) .
C102 H102 0.9300 .
O2 C18 1.326(7) .
O2 C19 1.429(8) .
O3 C18 1.178(7) .
O4 C20 1.198(7) .
C100 C22 1.371(16) .
C100 C101 1.371(13) .
C100 H100 0.9300 .
O6 C26 1.195(8) .
N1 C1 1.332(8) .
N1 C5 1.348(8) .
C101 C25 1.366(13) .
C101 C21 1.519(10) .
O100 C26 1.306(8) .
O100 C27 1.445(8) .
C1 C2 1.393(9) .
C1 H8 0.9300 .
C2 C3 1.391(8) .
C2 H7 0.9300 .
C3 C4 1.387(8) .
C3 C6 1.498(8) 5_656
C4 C5 1.385(9) .
C4 H2 0.9300 .
C5 H1 0.9300 .
C6 N300 1.474(7) .
C6 C13 1.561(8) .
C6 H9 0.9800 .
N300 C8 1.465(7) .
N300 C9 1.468(8) .
N300 H3 0.9800 .
C8 C12 1.508(8) .
C8 C17 1.582(8) .
C8 H27 0.9800 .
C9 H4 0.9600 .
C9 H5 0.9600 .
C9 H6 0.9600 .
N101 C29 1.331(8) .
N101 C11 1.352(8) .
C11 H30 0.9300 .
C12 C28 1.389(8) .
C13 C20 1.506(9) .
C13 C26 1.508(9) .
C13 C14 1.571(8) .
C14 N100 1.462(8) .
C14 H23 0.9700 .
C14 H22 0.9700 .
N100 C16 1.460(8) .
N100 C21 1.464(8) .
C16 C17 1.557(8) .
C16 H14 0.9700 .
C16 H13 0.9700 .
C17 C20 1.519(9) .
C17 C18 1.523(8) .
C19 H10 0.9600 .
C19 H11 0.9600 .
C19 H12 0.9600 .
C21 H20 0.9700 .
C21 H19 0.9700 .
C22 C200 1.41(3) .
C22 H15 0.9300 .
C24 C200 1.28(4) .
C24 C25 1.36(2) .
C24 H17 0.9300 .
C25 H18 0.9300 .
C27 H25 0.9600 .
C27 H26 0.9600 .
C27 H24 0.9600 .
C28 C29 1.367(9) .
C28 H29 0.9300 .
C29 H28 0.9300 .
C4S C5S 1.391(10) .
C4S C3S 1.396(10) .
C4S H4S 0.9300 .
C5S C6S 1.411(10) .
C5S H5S 0.9300 .
C6S C1S 1.393(10) .
C6S Cl3S 1.735(15) .
C1S C2S 1.402(10) .
C1S H1S 0.9300 .
C2S C3S 1.385(10) .
C2S H2S 0.9300 .
C3S C201 1.51(3) .
C200 H200 0.9300 .
C201 H20A 0.9600 .
C201 H20B 0.9600 .
C201 H20C 0.9600 .
Cl5S C20S 1.743(19) .
Cl4S C20S 1.791(18) .
C20S H20S 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H2 O3 0.93 2.54 3.451(8) 167.6 8_657 yes
C5 H1 Cl2 0.93 2.87 3.378(7) 115.3 . yes
N300 H3 N100 0.98 2.27 2.869(7) 118.3 . yes
C9 H4 O4 0.96 2.61 3.557(9) 169.9 4_554 yes
C11 H30 Cl2 0.93 2.81 3.434(7) 125.1 . yes
C14 H23 O2 0.97 2.54 3.455(8) 157.1 4 yes
C27 H26 Cl4S 0.96 2.88 3.43(2) 117.9 1_545 yes
C28 H29 O6 0.93 2.53 3.450(8) 169.0 4_554 yes
C5S H5S Cl2 0.93 2.63 3.516(18) 160.3 2_456 yes
C1S H1S Cl4S 0.93 3.00 3.71(3) 134.9 6_656 yes
C1S H1S Cl4S 0.93 3.00 3.71(3) 134.9 4_565 yes
C20S H20S Cl2 0.98 2.19 3.16(4) 172.6 6_665 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C22 C100 C101 C25 -2.5(12) . .
C22 C100 C101 C21 177.3(7) . .
C5 N1 C1 C2 -0.9(10) . .
Mn1 N1 C1 C2 -170.1(5) . .
N1 C1 C2 C3 -1.1(10) . .
C1 C2 C3 C4 2.1(9) . .
C1 C2 C3 C6 -176.0(6) . 5_656
C2 C3 C4 C5 -1.0(9) . .
C6 C3 C4 C5 177.1(6) 5_656 .
C1 N1 C5 C4 2.0(10) . .
Mn1 N1 C5 C4 171.2(5) . .
C3 C4 C5 N1 -1.1(11) . .
C3 C6 N300 C8 -178.9(5) 5_656 .
C13 C6 N300 C8 -53.6(6) . .
C3 C6 N300 C9 60.3(6) 5_656 .
C13 C6 N300 C9 -174.5(5) . .
C9 N300 C8 C12 -61.1(6) . .
C6 N300 C8 C12 178.3(5) . .
C9 N300 C8 C17 175.4(5) . .
C6 N300 C8 C17 54.8(6) . .
C29 N101 C11 C102 4.2(10) . .
Mn1 N101 C11 C102 -164.7(5) . .
C12 C102 C11 N101 -5.2(11) . .
C11 C102 C12 C28 1.8(9) . .
C11 C102 C12 C8 -178.7(6) . .
N300 C8 C12 C102 -48.0(8) . .
C17 C8 C12 C102 76.5(7) . .
N300 C8 C12 C28 131.6(6) . .
C17 C8 C12 C28 -104.0(6) . .
N300 C6 C13 C20 54.5(6) . .
C3 C6 C13 C20 -179.0(5) 5_656 .
N300 C6 C13 C26 176.0(5) . .
C3 C6 C13 C26 -57.5(6) 5_656 .
N300 C6 C13 C14 -61.6(6) . .
C3 C6 C13 C14 64.9(6) 5_656 .
C20 C13 C14 N100 -59.3(6) . .
C26 C13 C14 N100 -176.8(5) . .
C6 C13 C14 N100 59.4(7) . .
C13 C14 N100 C16 57.5(7) . .
C13 C14 N100 C21 179.9(5) . .
C14 N100 C16 C17 -57.8(7) . .
C21 N100 C16 C17 -178.7(5) . .
N100 C16 C17 C20 60.1(6) . .
N100 C16 C17 C18 175.6(5) . .
N100 C16 C17 C8 -58.8(7) . .
N300 C8 C17 C20 -57.4(6) . .
C12 C8 C17 C20 178.4(5) . .
N300 C8 C17 C18 -176.5(5) . .
C12 C8 C17 C18 59.3(6) . .
N300 C8 C17 C16 59.8(6) . .
C12 C8 C17 C16 -64.5(6) . .
C19 O2 C18 O3 -5.4(11) . .
C19 O2 C18 C17 175.7(7) . .
C20 C17 C18 O3 109.8(8) . .
C16 C17 C18 O3 -3.0(9) . .
C8 C17 C18 O3 -131.5(7) . .
C20 C17 C18 O2 -71.3(7) . .
C16 C17 C18 O2 175.9(5) . .
C8 C17 C18 O2 47.4(7) . .
C26 C13 C20 O4 5.5(9) . .
C6 C13 C20 O4 127.4(6) . .
C14 C13 C20 O4 -110.4(7) . .
C26 C13 C20 C17 179.8(5) . .
C6 C13 C20 C17 -58.4(6) . .
C14 C13 C20 C17 63.9(6) . .
C18 C17 C20 O4 -5.3(9) . .
C16 C17 C20 O4 109.5(7) . .
C8 C17 C20 O4 -126.0(6) . .
C18 C17 C20 C13 -179.5(5) . .
C16 C17 C20 C13 -64.7(6) . .
C8 C17 C20 C13 59.8(6) . .
C16 N100 C21 C101 -64.5(8) . .
C14 N100 C21 C101 174.0(6) . .
C25 C101 C21 N100 114.1(8) . .
C100 C101 C21 N100 -65.7(9) . .
C101 C100 C22 C200 0.5(16) . .
C200 C24 C25 C101 -2(3) . .
C100 C101 C25 C24 3.3(15) . .
C21 C101 C25 C24 -176.5(10) . .
C27 O100 C26 O6 -1.5(10) . .
C27 O100 C26 C13 178.7(6) . .
C20 C13 C26 O6 -110.2(7) . .
C6 C13 C26 O6 129.1(7) . .
C14 C13 C26 O6 3.3(9) . .
C20 C13 C26 O100 69.5(7) . .
C6 C13 C26 O100 -51.1(7) . .
C14 C13 C26 O100 -176.9(5) . .
C102 C12 C28 C29 2.2(10) . .
C8 C12 C28 C29 -177.4(6) . .
C11 N101 C29 C28 0.0(10) . .
Mn1 N101 C29 C28 168.0(5) . .
C12 C28 C29 N101 -3.2(11) . .
C3S C4S C5S C6S 0.000(2) . .
C4S C5S C6S C1S 0.000(3) . .
C4S C5S C6S Cl3S 180.000(2) . .
C5S C6S C1S C2S 0.000(2) . .
Cl3S C6S C1S C2S 180.000(2) . .
C6S C1S C2S C3S 0.000(2) . .
C1S C2S C3S C4S 0.000(3) . .
C1S C2S C3S C201 180.000(2) . .
C5S C4S C3S C2S 0.000(3) . .
C5S C4S C3S C201 180.000(3) . .
C25 C24 C200 C22 0(3) . .
C100 C22 C200 C24 1(3) . .
