#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018689.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_7018689
loop_
_publ_author_name
'Zhang, Zhan'
'Chen, Yakun'
'Dolphin, David'
_publ_section_title
;
 Diastereoselective generation of triple-stranded helicates induced by
 gem-dimethyl groups on a linker.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4751
_journal_page_last               4753
_journal_paper_doi               10.1039/c2dt12316a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C99 H78 Mn2 N12, (CH2Cl2)'
_chemical_formula_sum            'C100 H80 Cl2 Mn2 N12'
_chemical_formula_weight         1630.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.172(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.649(5)
_cell_length_b                   11.6904(18)
_cell_length_c                   25.147(3)
_cell_measurement_reflns_used    7162
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.38
_cell_volume                     8510(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6927
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     785
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+27.3441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                5125
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12316a.txt
_cod_data_source_block           Mn-helicate
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15023(18) 0.7645(4) 0.1494(2) 0.0247(13) Uani 1 1 d U . .
H1 H 0.1789 0.7718 0.1790 0.030 Uiso 1 1 calc R . .
C2 C 0.14285(18) 0.6939(5) 0.1023(2) 0.0282(14) Uani 1 1 d U . .
H2 H 0.1650 0.6474 0.0937 0.034 Uiso 1 1 calc R . .
C3 C 0.09686(18) 0.7056(5) 0.0711(2) 0.0259(13) Uani 1 1 d U . .
H3 H 0.0813 0.6669 0.0369 0.031 Uiso 1 1 calc R . .
C4 C 0.07687(17) 0.7850(4) 0.0985(2) 0.0196(12) Uani 1 1 d U . .
C5 C 0.03074(18) 0.8257(4) 0.0786(2) 0.0210(12) Uani 1 1 d U . .
C6 C 0.01258(16) 0.9160(4) 0.1008(2) 0.0195(12) Uani 1 1 d U . .
C7 C -0.03275(17) 0.9639(4) 0.0802(2) 0.0192(12) Uani 1 1 d U . .
H7 H -0.0574 0.9383 0.0485 0.023 Uiso 1 1 calc R . .
C8 C -0.03403(16) 1.0530(4) 0.11438(19) 0.0173(11) Uani 1 1 d U . .
C9 C 0.01056(16) 1.0551(4) 0.1568(2) 0.0195(11) Uani 1 1 d U . .
H9 H 0.0191 1.1077 0.1872 0.023 Uiso 1 1 calc R . .
C10 C -0.07303(17) 1.1371(4) 0.1100(2) 0.0212(12) Uani 1 1 d U . .
C11 C -0.08242(17) 1.0325(4) 0.1982(2) 0.0202(12) Uani 1 1 d U . .
H11 H -0.0670 0.9641 0.1943 0.024 Uiso 1 1 calc R . .
C12 C -0.08738(16) 1.1288(4) 0.1626(2) 0.0175(11) Uani 1 1 d U . .
C13 C -0.11085(17) 1.2075(5) 0.1827(2) 0.0234(13) Uani 1 1 d U . .
H13 H -0.1198 1.2817 0.1675 0.028 Uiso 1 1 calc R . .
C14 C -0.11975(16) 1.1601(4) 0.2301(2) 0.0193(12) Uani 1 1 d U . .
C15 C -0.14284(16) 1.2111(4) 0.2624(2) 0.0216(12) Uani 1 1 d U . .
C16 C -0.15163(16) 1.1624(4) 0.3093(2) 0.0188(11) Uani 1 1 d U . .
C17 C -0.17575(17) 1.2132(5) 0.3427(2) 0.0243(13) Uani 1 1 d U . .
H17 H -0.1900 1.2864 0.3374 0.029 Uiso 1 1 calc R . .
C18 C -0.17444(17) 1.1358(5) 0.3841(2) 0.0252(13) Uani 1 1 d U . .
H18 H -0.1875 1.1455 0.4132 0.030 Uiso 1 1 calc R . .
C19 C -0.15032(16) 1.0398(5) 0.3757(2) 0.0220(12) Uani 1 1 d U . .
H19 H -0.1444 0.9736 0.3989 0.026 Uiso 1 1 calc R . .
C20 C -0.11524(18) 1.1103(5) 0.0583(2) 0.0261(13) Uani 1 1 d U . .
H20A H -0.1067 1.1168 0.0241 0.039 Uiso 1 1 calc R . .
H20B H -0.1401 1.1646 0.0564 0.039 Uiso 1 1 calc R . .
H20C H -0.1259 1.0323 0.0614 0.039 Uiso 1 1 calc R . .
C21 C -0.05607(19) 1.2589(4) 0.1042(2) 0.0267(13) Uani 1 1 d U . .
H21A H -0.0300 1.2779 0.1379 0.040 Uiso 1 1 calc R . .
H21B H -0.0812 1.3134 0.1001 0.040 Uiso 1 1 calc R . .
H21C H -0.0461 1.2628 0.0710 0.040 Uiso 1 1 calc R . .
C22 C -0.00208(17) 0.7644(4) 0.02927(19) 0.0174(12) Uani 1 1 d U . .
C23 C -0.02357(18) 0.8156(5) -0.0222(2) 0.0269(13) Uani 1 1 d U . .
H23 H -0.0167 0.8932 -0.0276 0.032 Uiso 1 1 calc R . .
C24 C -0.05472(18) 0.7569(5) -0.0660(2) 0.0304(14) Uani 1 1 d U . .
H24 H -0.0687 0.7935 -0.1012 0.037 Uiso 1 1 calc R . .
C25 C -0.0655(2) 0.6443(5) -0.0583(2) 0.0350(15) Uani 1 1 d U . .
H25 H -0.0873 0.6038 -0.0881 0.042 Uiso 1 1 calc R . .
C26 C -0.0448(2) 0.5920(5) -0.0080(2) 0.0385(16) Uani 1 1 d U . .
H26 H -0.0522 0.5147 -0.0030 0.046 Uiso 1 1 calc R . .
C27 C -0.01289(19) 0.6500(5) 0.0361(2) 0.0301(14) Uani 1 1 d U . .
H27 H 0.0015 0.6122 0.0709 0.036 Uiso 1 1 calc R . .
C28 C -0.16020(19) 1.3308(5) 0.2474(2) 0.0282(14) Uani 1 1 d U . .
C29 C -0.2002(2) 1.3501(5) 0.2029(3) 0.0429(17) Uani 1 1 d U . .
H29 H -0.2173 1.2877 0.1819 0.051 Uiso 1 1 calc R . .
C30 C -0.2153(3) 1.4622(7) 0.1890(4) 0.066(2) Uani 1 1 d U . .
H30 H -0.2431 1.4761 0.1589 0.079 Uiso 1 1 calc R . .
C31 C -0.1903(3) 1.5519(6) 0.2184(4) 0.064(2) Uani 1 1 d U . .
H31 H -0.2010 1.6278 0.2087 0.077 Uiso 1 1 calc R . .
C32 C -0.1501(3) 1.5334(5) 0.2616(3) 0.057(2) Uani 1 1 d U . .
H32 H -0.1326 1.5962 0.2816 0.068 Uiso 1 1 calc R . .
C33 C -0.1349(2) 1.4218(5) 0.2763(3) 0.0407(15) Uani 1 1 d U . .
H33 H -0.1070 1.4086 0.3063 0.049 Uiso 1 1 calc R . .
C34 C 0.21656(17) 0.9638(4) 0.2728(2) 0.0273(13) Uani 1 1 d U . .
H34 H 0.2223 0.9994 0.2418 0.033 Uiso 1 1 calc R . .
C35 C 0.24658(19) 0.9711(5) 0.3287(2) 0.0351(15) Uani 1 1 d U . .
H35 H 0.2752 1.0110 0.3415 0.042 Uiso 1 1 calc R . .
C36 C 0.22684(18) 0.9101(5) 0.3609(2) 0.0289(14) Uani 1 1 d U . .
H36 H 0.2387 0.9003 0.4006 0.035 Uiso 1 1 calc R . .
C37 C 0.18482(17) 0.8638(4) 0.3236(2) 0.0216(12) Uani 1 1 d U . .
C38 C 0.15205(17) 0.7966(4) 0.3366(2) 0.0216(12) Uani 1 1 d U . .
C39 C 0.10921(17) 0.7626(4) 0.2989(2) 0.0199(12) Uani 1 1 d U . .
C40 C 0.08051(17) 0.6756(4) 0.3085(2) 0.0189(12) Uani 1 1 d U . .
H40 H 0.0868 0.6312 0.3418 0.023 Uiso 1 1 calc R . .
C41 C 0.04183(17) 0.6664(4) 0.2613(2) 0.0216(12) Uani 1 1 d U . .
C42 C 0.04770(16) 0.7508(4) 0.2244(2) 0.0202(12) Uani 1 1 d U . .
H42 H 0.0257 0.7663 0.1884 0.024 Uiso 1 1 calc R . .
C43 C 0.0000 0.5890(6) 0.2500 0.0234(17) Uani 1 2 d SU . .
C44 C -0.0047(2) 0.5126(4) 0.1989(2) 0.0338(15) Uani 1 1 d U . .
H44A H -0.0316 0.4623 0.1924 0.051 Uiso 1 1 calc R . .
H44B H 0.0232 0.4663 0.2060 0.051 Uiso 1 1 calc R . .
H44C H -0.0089 0.5606 0.1656 0.051 Uiso 1 1 calc R . .
C45 C 0.16340(18) 0.7536(5) 0.3958(2) 0.0255(13) Uani 1 1 d U . .
C46 C 0.13262(18) 0.7757(5) 0.4249(2) 0.0268(14) Uani 1 1 d U . .
H46 H 0.1058 0.8206 0.4079 0.032 Uiso 1 1 calc R . .
C47 C 0.1410(2) 0.7325(5) 0.4784(2) 0.0355(15) Uani 1 1 d U . .
H47 H 0.1205 0.7501 0.4985 0.043 Uiso 1 1 calc R . .
C48 C 0.1787(2) 0.6643(6) 0.5026(2) 0.0433(17) Uani 1 1 d U . .
H48 H 0.1834 0.6323 0.5388 0.052 Uiso 1 1 calc R . .
C49 C 0.2099(2) 0.6417(6) 0.4745(3) 0.0477(18) Uani 1 1 d U . .
H49 H 0.2364 0.5959 0.4916 0.057 Uiso 1 1 calc R . .
C50 C 0.2020(2) 0.6868(5) 0.4210(2) 0.0353(16) Uani 1 1 d U . .
H50 H 0.2232 0.6717 0.4016 0.042 Uiso 1 1 calc R . .
C51A C 0.2122(14) 0.372(6) 0.5131(12) 0.25(2) Uani 0.25 1 d PDU A 1
H51A H 0.1849 0.3291 0.5154 0.300 Uiso 0.25 1 calc PR A 1
H51B H 0.2062 0.4547 0.5133 0.300 Uiso 0.25 1 calc PR A 1
C51B C 0.249(3) 0.252(3) 0.472(3) 0.150(17) Uani 0.25 1 d PDU B 2
H51C H 0.2230 0.2190 0.4410 0.180 Uiso 0.25 1 calc PR B 2
H51D H 0.2724 0.1912 0.4873 0.180 Uiso 0.25 1 calc PR B 2
N1 N 0.11162(13) 0.8201(4) 0.14720(16) 0.0189(10) Uani 1 1 d U . .
N2 N 0.03846(13) 0.9763(3) 0.14884(16) 0.0176(10) Uani 1 1 d U . .
N3 N -0.10183(13) 1.0486(3) 0.23788(16) 0.0176(10) Uani 1 1 d U . .
N4 N -0.13669(13) 1.0534(4) 0.33070(16) 0.0197(10) Uani 1 1 d U . .
N5 N 0.17906(13) 0.9009(4) 0.26837(16) 0.0203(10) Uani 1 1 d U . .
N6 N 0.08767(13) 0.8068(4) 0.24558(16) 0.0192(10) Uani 1 1 d U . .
Mn1 Mn 0.10903(3) 0.93283(7) 0.20596(3) 0.0181(2) Uani 1 1 d U . .
Cl1 Cl 0.2741(4) 0.3689(13) 0.4465(4) 0.127(5) Uani 0.25 1 d PDU B 2
Cl2 Cl 0.2304(11) 0.312(2) 0.5241(14) 0.264(14) Uani 0.25 1 d PDU . 2
Cl3 Cl 0.2632(5) 0.3320(12) 0.5684(11) 0.180(9) Uani 0.25 1 d PDU A 1
Cl4 Cl 0.2262(7) 0.3316(15) 0.4543(10) 0.176(8) Uani 0.25 1 d PDU . 1
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'
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
N1 C1 C2 110.9(5) . .
N1 C1 H1 124.5 . .
C2 C1 H1 124.5 . .
C3 C2 C1 106.0(5) . .
C3 C2 H2 127.0 . .
C1 C2 H2 127.0 . .
C2 C3 C4 108.3(5) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
N1 C4 C3 107.1(4) . .
N1 C4 C5 126.6(4) . .
C3 C4 C5 126.2(5) . .
C6 C5 C4 126.6(5) . .
C6 C5 C22 116.5(4) . .
C4 C5 C22 116.9(4) . .
C5 C6 N2 122.7(4) . .
C5 C6 C7 128.4(5) . .
N2 C6 C7 108.9(4) . .
C8 C7 C6 107.4(4) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 105.4(4) . .
C7 C8 C10 129.3(4) . .
C9 C8 C10 125.2(4) . .
N2 C9 C8 112.6(4) . .
N2 C9 H9 123.7 . .
C8 C9 H9 123.7 . .
C8 C10 C12 109.8(4) . .
C8 C10 C20 110.6(4) . .
C12 C10 C20 108.6(4) . .
C8 C10 C21 108.8(4) . .
C12 C10 C21 110.1(4) . .
C20 C10 C21 109.0(4) . .
N3 C11 C12 112.3(4) . .
N3 C11 H11 123.8 . .
C12 C11 H11 123.8 . .
C13 C12 C11 105.3(4) . .
C13 C12 C10 127.9(4) . .
C11 C12 C10 126.6(4) . .
C12 C13 C14 108.5(4) . .
C12 C13 H13 125.8 . .
C14 C13 H13 125.8 . .
C15 C14 N3 124.9(4) . .
C15 C14 C13 127.2(5) . .
N3 C14 C13 107.8(4) . .
C14 C15 C16 126.5(5) . .
C14 C15 C28 117.6(4) . .
C16 C15 C28 115.9(4) . .
N4 C16 C15 124.0(4) . .
N4 C16 C17 108.8(4) . .
C15 C16 C17 127.2(5) . .
C18 C17 C16 106.4(5) . .
C18 C17 H17 126.8 . .
C16 C17 H17 126.8 . .
C17 C18 C19 107.5(5) . .
C17 C18 H18 126.3 . .
C19 C18 H18 126.3 . .
N4 C19 C18 111.1(5) . .
N4 C19 H19 124.4 . .
C18 C19 H19 124.4 . .
C10 C20 H20A 109.5 . .
C10 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C10 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C10 C21 H21A 109.5 . .
C10 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C10 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 118.0(5) . .
C23 C22 C5 123.5(5) . .
C27 C22 C5 118.4(5) . .
C24 C23 C22 121.6(5) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
C23 C24 C25 119.7(5) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 119.8(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 120.9(5) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C22 120.0(5) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C33 C28 C29 119.9(6) . .
C33 C28 C15 119.8(5) . .
C29 C28 C15 120.2(5) . .
C28 C29 C30 119.3(7) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C31 C30 C29 120.3(7) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.6(7) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C33 119.6(7) . .
C31 C32 H32 120.2 . .
C33 C32 H32 120.2 . .
C28 C33 C32 120.2(6) . .
C28 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
N5 C34 C35 112.2(5) . .
N5 C34 H34 123.9 . .
C35 C34 H34 123.9 . .
C36 C35 C34 106.9(5) . .
C36 C35 H35 126.6 . .
C34 C35 H35 126.6 . .
C35 C36 C37 106.7(5) . .
C35 C36 H36 126.6 . .
C37 C36 H36 126.6 . .
C38 C37 N5 122.5(4) . .
C38 C37 C36 128.4(5) . .
N5 C37 C36 109.0(5) . .
C37 C38 C39 125.9(5) . .
C37 C38 C45 118.1(4) . .
C39 C38 C45 115.9(5) . .
N6 C39 C38 126.3(5) . .
N6 C39 C40 107.9(4) . .
C38 C39 C40 125.8(5) . .
C41 C40 C39 108.4(4) . .
C41 C40 H40 125.8 . .
C39 C40 H40 125.8 . .
C40 C41 C42 104.7(4) . .
C40 C41 C43 129.9(4) . .
C42 C41 C43 125.3(4) . .
N6 C42 C41 112.3(4) . .
N6 C42 H42 123.9 . .
C41 C42 H42 123.9 . .
C41 C43 C41 106.8(5) . 2
C41 C43 C44 110.2(3) . .
C41 C43 C44 110.4(3) 2 .
C41 C43 C44 110.4(3) . 2
C41 C43 C44 110.2(3) 2 2
C44 C43 C44 108.7(6) . 2
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 119.1(5) . .
C50 C45 C38 121.9(5) . .
C46 C45 C38 118.9(5) . .
C47 C46 C45 120.2(5) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C48 C47 C46 120.5(6) . .
C48 C47 H47 119.8 . .
C46 C47 H47 119.8 . .
C47 C48 C49 120.3(6) . .
C47 C48 H48 119.9 . .
C49 C48 H48 119.9 . .
C50 C49 C48 119.3(6) . .
C50 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
C45 C50 C49 120.6(6) . .
C45 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
Cl4 C51A Cl3 101(2) . .
Cl4 C51A H51A 111.5 . .
Cl3 C51A H51A 111.5 . .
Cl4 C51A H51B 111.5 . .
Cl3 C51A H51B 111.5 . .
H51A C51A H51B 109.3 . .
Cl2 C51B Cl1 104.3(14) . .
Cl2 C51B H51C 110.9 . .
Cl1 C51B H51C 110.9 . .
Cl2 C51B H51D 110.9 . .
Cl1 C51B H51D 110.9 . .
H51C C51B H51D 108.9 . .
C1 N1 C4 107.7(4) . .
C1 N1 Mn1 122.6(3) . .
C4 N1 Mn1 129.6(3) . .
C9 N2 C6 105.7(4) . .
C9 N2 Mn1 127.1(3) . .
C6 N2 Mn1 126.7(3) . .
C11 N3 C14 106.1(4) . .
C11 N3 Mn1 127.4(3) . 2
C14 N3 Mn1 126.4(3) . 2
C19 N4 C16 106.2(4) . .
C19 N4 Mn1 126.8(4) . 2
C16 N4 Mn1 126.4(3) . 2
C34 N5 C37 105.1(4) . .
C34 N5 Mn1 124.5(3) . .
C37 N5 Mn1 121.6(3) . .
C42 N6 C39 106.7(4) . .
C42 N6 Mn1 124.6(3) . .
C39 N6 Mn1 128.7(3) . .
N1 Mn1 N6 88.96(16) . .
N1 Mn1 N4 89.88(16) . 2
N6 Mn1 N4 174.49(16) . 2
N1 Mn1 N3 176.07(17) . 2
N6 Mn1 N3 90.93(16) . 2
N4 Mn1 N3 90.59(15) 2 2
N1 Mn1 N2 86.52(15) . .
N6 Mn1 N2 94.69(15) . .
N4 Mn1 N2 90.62(15) 2 .
N3 Mn1 N2 89.57(15) 2 .
N1 Mn1 N5 98.43(15) . .
N6 Mn1 N5 85.59(15) . .
N4 Mn1 N5 89.25(15) 2 .
N3 Mn1 N5 85.48(15) 2 .
N2 Mn1 N5 175.04(15) . .
C51B Cl2 Cl2 18(3) . 7_556
C51A Cl4 Cl3 126(3) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(6) .
C1 C2 1.400(7) .
C1 H1 0.9500 .
C2 C3 1.377(7) .
C2 H2 0.9500 .
C3 C4 1.411(7) .
C3 H3 0.9500 .
C4 N1 1.395(6) .
C4 C5 1.418(7) .
C5 C6 1.393(7) .
C5 C22 1.498(7) .
C6 N2 1.398(6) .
C6 C7 1.428(6) .
C7 C8 1.359(6) .
C7 H7 0.9500 .
C8 C9 1.431(6) .
C8 C10 1.524(7) .
C9 N2 1.316(6) .
C9 H9 0.9500 .
C10 C12 1.529(7) .
C10 C20 1.536(7) .
C10 C21 1.538(7) .
C11 N3 1.332(6) .
C11 C12 1.415(6) .
C11 H11 0.9500 .
C12 C13 1.363(7) .
C13 C14 1.419(7) .
C13 H13 0.9500 .
C14 C15 1.377(7) .
C14 N3 1.404(6) .
C15 C16 1.413(7) .
C15 C28 1.501(7) .
C16 N4 1.400(6) .
C16 C17 1.419(7) .
C17 C18 1.370(7) .
C17 H17 0.9500 .
C18 C19 1.397(7) .
C18 H18 0.9500 .
C19 N4 1.338(6) .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.381(7) .
C22 C27 1.402(7) .
C23 C24 1.380(7) .
C23 H23 0.9500 .
C24 C25 1.386(8) .
C24 H24 0.9500 .
C25 C26 1.359(8) .
C25 H25 0.9500 .
C26 C27 1.391(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.375(8) .
C28 C29 1.380(8) .
C29 C30 1.396(9) .
C29 H29 0.9500 .
C30 C31 1.363(10) .
C30 H30 0.9500 .
C31 C32 1.368(10) .
C31 H31 0.9500 .
C32 C33 1.393(8) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 N5 1.338(6) .
C34 C35 1.408(7) .
C34 H34 0.9500 .
C35 C36 1.361(7) .
C35 H35 0.9500 .
C36 C37 1.428(7) .
C36 H36 0.9500 .
C37 C38 1.397(7) .
C37 N5 1.409(6) .
C38 C39 1.401(7) .
C38 C45 1.498(7) .
C39 N6 1.386(6) .
C39 C40 1.416(7) .
C40 C41 1.380(7) .
C40 H40 0.9500 .
C41 C42 1.407(7) .
C41 C43 1.518(6) .
C42 N6 1.336(6) .
C42 H42 0.9500 .
C43 C41 1.518(6) 2
C43 C44 1.532(6) .
C43 C44 1.532(6) 2
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.385(7) .
C45 C46 1.395(7) .
C46 C47 1.379(7) .
C46 H46 0.9500 .
C47 C48 1.370(8) .
C47 H47 0.9500 .
C48 C49 1.391(8) .
C48 H48 0.9500 .
C49 C50 1.389(8) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51A Cl4 1.733(19) .
C51A Cl3 1.78(2) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C51B Cl2 1.751(18) .
C51B Cl1 1.780(19) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
N1 Mn1 2.001(4) .
N2 Mn1 2.227(4) .
N3 Mn1 2.019(4) 2
N4 Mn1 2.017(4) 2
N5 Mn1 2.235(4) .
N6 Mn1 2.005(4) .
Mn1 N4 2.017(4) 2
Mn1 N3 2.019(4) 2
Cl2 Cl2 2.44(4) 7_556
Cl4 Cl3 2.05(2) 7_556
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
N1 C1 C2 C3 -1.9(6) .
C1 C2 C3 C4 1.4(6) .
C2 C3 C4 N1 -0.6(6) .
C2 C3 C4 C5 176.4(5) .
N1 C4 C5 C6 6.7(8) .
C3 C4 C5 C6 -169.7(5) .
N1 C4 C5 C22 -172.3(5) .
C3 C4 C5 C22 11.3(8) .
C4 C5 C6 N2 -2.9(8) .
C22 C5 C6 N2 176.1(4) .
C4 C5 C6 C7 176.0(5) .
C22 C5 C6 C7 -5.0(8) .
C5 C6 C7 C8 -177.8(5) .
N2 C6 C7 C8 1.2(5) .
C6 C7 C8 C9 -2.0(5) .
C6 C7 C8 C10 176.7(5) .
C7 C8 C9 N2 2.2(6) .
C10 C8 C9 N2 -176.6(4) .
C7 C8 C10 C12 119.7(5) .
C9 C8 C10 C12 -61.8(6) .
C7 C8 C10 C20 -0.1(7) .
C9 C8 C10 C20 178.4(5) .
C7 C8 C10 C21 -119.8(5) .
C9 C8 C10 C21 58.7(6) .
N3 C11 C12 C13 0.6(6) .
N3 C11 C12 C10 -174.6(4) .
C8 C10 C12 C13 160.1(5) .
C20 C10 C12 C13 -78.9(6) .
C21 C10 C12 C13 40.4(7) .
C8 C10 C12 C11 -25.8(7) .
C20 C10 C12 C11 95.2(6) .
C21 C10 C12 C11 -145.6(5) .
C11 C12 C13 C14 0.4(6) .
C10 C12 C13 C14 175.5(4) .
C12 C13 C14 C15 -179.6(5) .
C12 C13 C14 N3 -1.2(6) .
N3 C14 C15 C16 1.5(8) .
C13 C14 C15 C16 179.6(5) .
N3 C14 C15 C28 -179.2(4) .
C13 C14 C15 C28 -1.1(8) .
C14 C15 C16 N4 1.6(8) .
C28 C15 C16 N4 -177.7(4) .
C14 C15 C16 C17 -179.3(5) .
C28 C15 C16 C17 1.4(7) .
N4 C16 C17 C18 1.0(5) .
C15 C16 C17 C18 -178.2(5) .
C16 C17 C18 C19 -0.4(6) .
C17 C18 C19 N4 -0.4(6) .
C6 C5 C22 C23 63.8(7) .
C4 C5 C22 C23 -117.2(6) .
C6 C5 C22 C27 -113.9(5) .
C4 C5 C22 C27 65.1(6) .
C27 C22 C23 C24 -0.2(8) .
C5 C22 C23 C24 -177.9(5) .
C22 C23 C24 C25 1.0(8) .
C23 C24 C25 C26 -1.0(9) .
C24 C25 C26 C27 0.2(9) .
C25 C26 C27 C22 0.6(9) .
C23 C22 C27 C26 -0.6(8) .
C5 C22 C27 C26 177.2(5) .
C14 C15 C28 C33 -98.0(6) .
C16 C15 C28 C33 81.4(6) .
C14 C15 C28 C29 78.7(6) .
C16 C15 C28 C29 -101.9(6) .
C33 C28 C29 C30 -2.2(9) .
C15 C28 C29 C30 -178.9(5) .
C28 C29 C30 C31 1.3(10) .
C29 C30 C31 C32 0.3(11) .
C30 C31 C32 C33 -1.0(10) .
C29 C28 C33 C32 1.6(8) .
C15 C28 C33 C32 178.3(5) .
C31 C32 C33 C28 0.0(9) .
N5 C34 C35 C36 -0.2(6) .
C34 C35 C36 C37 1.1(6) .
C35 C36 C37 C38 -178.9(5) .
C35 C36 C37 N5 -1.7(6) .
N5 C37 C38 C39 -3.6(8) .
C36 C37 C38 C39 173.4(5) .
N5 C37 C38 C45 174.9(4) .
C36 C37 C38 C45 -8.1(8) .
C37 C38 C39 N6 -13.7(8) .
C45 C38 C39 N6 167.8(5) .
C37 C38 C39 C40 165.4(5) .
C45 C38 C39 C40 -13.1(7) .
N6 C39 C40 C41 0.3(5) .
C38 C39 C40 C41 -179.0(5) .
C39 C40 C41 C42 -1.3(5) .
C39 C40 C41 C43 -178.4(5) .
C40 C41 C42 N6 2.0(6) .
C43 C41 C42 N6 179.3(4) .
C40 C41 C43 C41 119.6(6) 2
C42 C41 C43 C41 -57.0(4) 2
C40 C41 C43 C44 -120.4(5) .
C42 C41 C43 C44 63.0(6) .
C40 C41 C43 C44 -0.2(7) 2
C42 C41 C43 C44 -176.8(5) 2
C37 C38 C45 C50 -58.1(7) .
C39 C38 C45 C50 120.6(6) .
C37 C38 C45 C46 126.0(5) .
C39 C38 C45 C46 -55.3(7) .
C50 C45 C46 C47 0.8(8) .
C38 C45 C46 C47 176.8(5) .
C45 C46 C47 C48 -2.3(9) .
C46 C47 C48 C49 2.7(10) .
C47 C48 C49 C50 -1.5(10) .
C46 C45 C50 C49 0.4(9) .
C38 C45 C50 C49 -175.5(6) .
C48 C49 C50 C45 0.0(10) .
C2 C1 N1 C4 1.5(6) .
C2 C1 N1 Mn1 -178.1(3) .
C3 C4 N1 C1 -0.6(5) .
C5 C4 N1 C1 -177.6(5) .
C3 C4 N1 Mn1 179.0(3) .
C5 C4 N1 Mn1 2.0(8) .
C8 C9 N2 C6 -1.4(5) .
C8 C9 N2 Mn1 -174.2(3) .
C5 C6 N2 C9 179.2(4) .
C7 C6 N2 C9 0.1(5) .
C5 C6 N2 Mn1 -7.9(7) .
C7 C6 N2 Mn1 173.0(3) .
C12 C11 N3 C14 -1.3(5) .
C12 C11 N3 Mn1 174.1(3) 2
C15 C14 N3 C11 179.9(5) .
C13 C14 N3 C11 1.5(5) .
C15 C14 N3 Mn1 4.4(7) 2
C13 C14 N3 Mn1 -174.0(3) 2
C18 C19 N4 C16 1.0(5) .
C18 C19 N4 Mn1 -170.5(3) 2
C15 C16 N4 C19 178.0(5) .
C17 C16 N4 C19 -1.2(5) .
C15 C16 N4 Mn1 -10.4(7) 2
C17 C16 N4 Mn1 170.4(3) 2
C35 C34 N5 C37 -0.8(6) .
C35 C34 N5 Mn1 146.9(4) .
C38 C37 N5 C34 178.9(5) .
C36 C37 N5 C34 1.5(5) .
C38 C37 N5 Mn1 30.1(6) .
C36 C37 N5 Mn1 -147.4(3) .
C41 C42 N6 C39 -1.8(5) .
C41 C42 N6 Mn1 179.7(3) .
C38 C39 N6 C42 -179.8(5) .
C40 C39 N6 C42 1.0(5) .
C38 C39 N6 Mn1 -1.5(7) .
C40 C39 N6 Mn1 179.3(3) .
C1 N1 Mn1 N6 -94.1(4) .
C4 N1 Mn1 N6 86.4(4) .
C1 N1 Mn1 N4 80.5(4) 2
C4 N1 Mn1 N4 -99.0(4) 2
C1 N1 Mn1 N3 177(51) 2
C4 N1 Mn1 N3 -2(3) 2
C1 N1 Mn1 N2 171.2(4) .
C4 N1 Mn1 N2 -8.3(4) .
C1 N1 Mn1 N5 -8.7(4) .
C4 N1 Mn1 N5 171.8(4) .
C42 N6 Mn1 N1 -64.6(4) .
C39 N6 Mn1 N1 117.4(4) .
C42 N6 Mn1 N4 -142.4(16) 2
C39 N6 Mn1 N4 39.5(19) 2
C42 N6 Mn1 N3 111.5(4) 2
C39 N6 Mn1 N3 -66.5(4) 2
C42 N6 Mn1 N2 21.9(4) .
C39 N6 Mn1 N2 -156.2(4) .
C42 N6 Mn1 N5 -163.1(4) .
C39 N6 Mn1 N5 18.9(4) .
C9 N2 Mn1 N1 -177.3(4) .
C6 N2 Mn1 N1 11.3(4) .
C9 N2 Mn1 N6 94.0(4) .
C6 N2 Mn1 N6 -77.3(4) .
C9 N2 Mn1 N4 -87.5(4) 2
C6 N2 Mn1 N4 101.2(4) 2
C9 N2 Mn1 N3 3.1(4) 2
C6 N2 Mn1 N3 -168.2(4) 2
C9 N2 Mn1 N5 1(2) .
C6 N2 Mn1 N5 -170.4(17) .
C34 N5 Mn1 N1 97.0(4) .
C37 N5 Mn1 N1 -120.3(4) .
C34 N5 Mn1 N6 -174.7(4) .
C37 N5 Mn1 N6 -32.1(4) .
C34 N5 Mn1 N4 7.2(4) 2
C37 N5 Mn1 N4 149.9(4) 2
C34 N5 Mn1 N3 -83.5(4) 2
C37 N5 Mn1 N3 59.2(4) 2
C34 N5 Mn1 N2 -81.3(19) .
C37 N5 Mn1 N2 61(2) .
Cl1 C51B Cl2 Cl2 -125(10) 7_556
Cl3 C51A Cl4 Cl3 66(4) 7_556
