#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315900.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_4315900
loop_
_publ_author_name
'Jue-Chao Jiang'
'Zhao-Lian Chu'
'Wei Huang'
'Gang Wang'
'Xiao-Zeng You'
_publ_section_title
;
 Dinuclear Cadmium(II), Zinc(II), and Manganese(II), Trinuclear
 Nickel(II), and Pentanuclear Copper(II) Complexes with Novel Macrocyclic
 and Acyclic Schiff-Base Ligands Having Enantiopure or Racemic Camphoric
 Diamine Components
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5897
_journal_page_last               5911
_journal_paper_doi               10.1021/ic100349d
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C34 H36 Cl2 Mn2 N6 O2 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H42 Cl2 Mn2 N8 O2 S2'
_chemical_formula_weight         887.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.824(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4354(17)
_cell_length_b                   13.368(2)
_cell_length_c                   14.919(2)
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.924
_cell_measurement_theta_min      2.479
_cell_volume                     2070.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0449
_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)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                3270
_reflns_number_total             5731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100349d_si_002_10.cif
_cod_data_source_block           10
_cod_original_cell_volume        2070.5(6)
_cod_database_code               4315900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.78000(9) 0.88161(7) 0.36002(6) 0.0503(3) Uani 1 1 d . . .
Mn2 Mn 0.76886(9) 0.78422(7) 0.15430(6) 0.0530(3) Uani 1 1 d . . .
C1 C 0.5391(6) 0.7684(5) 0.2698(4) 0.0456(17) Uani 1 1 d . . .
C2 C 0.5016(6) 0.7460(5) 0.3563(5) 0.0484(17) Uani 1 1 d . . .
C3 C 0.3780(7) 0.7054(5) 0.3582(5) 0.060(2) Uani 1 1 d . . .
H3 H 0.3531 0.6844 0.4133 0.072 Uiso 1 1 calc R . .
C4 C 0.2935(6) 0.6953(5) 0.2843(5) 0.0514(18) Uani 1 1 d . . .
C5 C 0.3292(6) 0.7197(5) 0.2031(4) 0.0482(17) Uani 1 1 d . . .
H5 H 0.2705 0.7133 0.1522 0.058 Uiso 1 1 calc R . .
C6 C 0.4506(6) 0.7537(4) 0.1944(4) 0.0454(17) Uani 1 1 d . . .
C7 C 0.5782(7) 0.7569(5) 0.4416(5) 0.0519(19) Uani 1 1 d . . .
H7 H 0.5409 0.7305 0.4905 0.062 Uiso 1 1 calc R . .
C8 C 0.4806(7) 0.7731(6) 0.1000(5) 0.062(2) Uani 1 1 d . . .
H8 H 0.4090 0.7730 0.0575 0.075 Uiso 1 1 calc R . .
C9 C 0.5814(9) 0.8047(7) -0.0327(5) 0.085(3) Uani 1 1 d . . .
C10 C 0.6588(7) 0.9009(6) -0.0474(5) 0.070(2) Uani 1 1 d . . .
C11 C 0.7997(8) 0.8756(7) -0.0361(4) 0.074(2) Uani 1 1 d . . .
H11 H 0.8471 0.9224 -0.0712 0.089 Uiso 1 1 calc R . .
C12 C 0.8042(10) 0.7708(9) -0.0764(6) 0.115(3) Uani 1 1 d . . .
H12A H 0.8192 0.7743 -0.1394 0.138 Uiso 1 1 calc R . .
H12B H 0.8725 0.7317 -0.0443 0.138 Uiso 1 1 calc R . .
C13 C 0.6763(11) 0.7249(7) -0.0665(5) 0.109(4) Uani 1 1 d . . .
H13A H 0.6867 0.6701 -0.0238 0.131 Uiso 1 1 calc R . .
H13B H 0.6403 0.6982 -0.1241 0.131 Uiso 1 1 calc R . .
C14 C 0.4516(8) 0.7961(8) -0.0817(4) 0.115(4) Uani 1 1 d . . .
H14A H 0.4129 0.7342 -0.0658 0.173 Uiso 1 1 calc R . .
H14B H 0.4583 0.7973 -0.1454 0.173 Uiso 1 1 calc R . .
H14C H 0.3993 0.8510 -0.0657 0.173 Uiso 1 1 calc R . .
C15 C 0.6169(8) 0.9874(6) 0.0123(5) 0.088(3) Uani 1 1 d . . .
H15A H 0.5246 0.9913 0.0071 0.132 Uiso 1 1 calc R . .
H15B H 0.6515 1.0493 -0.0072 0.132 Uiso 1 1 calc R . .
H15C H 0.6488 0.9752 0.0739 0.132 Uiso 1 1 calc R . .
C16 C 0.6289(9) 0.9390(8) -0.1503(5) 0.112(3) Uani 1 1 d . . .
H16A H 0.6361 0.8837 -0.1906 0.167 Uiso 1 1 calc R . .
H16B H 0.6897 0.9899 -0.1623 0.167 Uiso 1 1 calc R . .
H16C H 0.5433 0.9658 -0.1590 0.167 Uiso 1 1 calc R . .
C17 C 1.0069(6) 0.8991(5) 0.2420(4) 0.0498(18) Uani 1 1 d . . .
C18 C 1.0510(7) 0.9255(5) 0.1555(4) 0.0502(18) Uani 1 1 d . . .
C19 C 1.1749(7) 0.9596(5) 0.1501(5) 0.0520(18) Uani 1 1 d . . .
H19 H 1.2001 0.9755 0.0938 0.062 Uiso 1 1 calc R . .
C20 C 1.2608(6) 0.9708(5) 0.2235(5) 0.0591(19) Uani 1 1 d . . .
C21 C 1.2237(6) 0.9463(5) 0.3097(4) 0.0550(18) Uani 1 1 d . . .
H21 H 1.2821 0.9540 0.3606 0.066 Uiso 1 1 calc R . .
C22 C 1.0981(6) 0.9101(5) 0.3185(4) 0.0478(18) Uani 1 1 d . . .
C23 C 0.9672(7) 0.9167(6) 0.0708(5) 0.070(2) Uani 1 1 d . . .
H23 H 0.9981 0.9453 0.0204 0.084 Uiso 1 1 calc R . .
C24 C 1.0747(6) 0.8856(5) 0.4088(4) 0.0483(15) Uani 1 1 d . . .
H24 H 1.1467 0.8820 0.4508 0.058 Uiso 1 1 calc R . .
C25 C 0.7494(6) 0.7940(6) 0.5581(4) 0.0556(19) Uani 1 1 d . . .
C26 C 0.8885(6) 0.7549(5) 0.5595(4) 0.0500(18) Uani 1 1 d . . .
C27 C 0.9654(6) 0.8477(5) 0.5371(4) 0.0533(19) Uani 1 1 d . . .
H27 H 1.0545 0.8405 0.5642 0.064 Uiso 1 1 calc R . .
C28 C 0.9035(8) 0.9390(7) 0.5797(5) 0.085(3) Uani 1 1 d . . .
H28A H 0.9461 0.9535 0.6392 0.102 Uiso 1 1 calc R . .
H28B H 0.9069 0.9979 0.5421 0.102 Uiso 1 1 calc R . .
C29 C 0.7636(7) 0.9049(6) 0.5851(5) 0.073(2) Uani 1 1 d . . .
H29A H 0.7407 0.9138 0.6460 0.087 Uiso 1 1 calc R . .
H29B H 0.7058 0.9452 0.5449 0.087 Uiso 1 1 calc R . .
C30 C 0.6674(7) 0.7412(6) 0.6203(4) 0.080(2) Uani 1 1 d . . .
H30A H 0.6484 0.6748 0.5982 0.120 Uiso 1 1 calc R . .
H30B H 0.5885 0.7775 0.6230 0.120 Uiso 1 1 calc R . .
H30C H 0.7129 0.7374 0.6795 0.120 Uiso 1 1 calc R . .
C31 C 0.9015(7) 0.6656(6) 0.4956(5) 0.072(2) Uani 1 1 d . . .
H31A H 0.9890 0.6424 0.5017 0.108 Uiso 1 1 calc R . .
H31B H 0.8778 0.6862 0.4346 0.108 Uiso 1 1 calc R . .
H31C H 0.8457 0.6125 0.5109 0.108 Uiso 1 1 calc R . .
C32 C 0.9422(7) 0.7227(6) 0.6534(4) 0.075(2) Uani 1 1 d . . .
H32A H 0.9317 0.7759 0.6952 0.113 Uiso 1 1 calc R . .
H32B H 1.0320 0.7071 0.6537 0.113 Uiso 1 1 calc R . .
H32C H 0.8967 0.6645 0.6708 0.113 Uiso 1 1 calc R . .
C33 C 0.7108(7) 1.1160(6) 0.3708(5) 0.063(2) Uani 1 1 d . . .
C34 C 0.8469(9) 0.5527(8) 0.1558(6) 0.084(2) Uani 1 1 d U . .
C35 C 0.6558(12) 0.5044(9) 0.3300(7) 0.151(5) Uani 1 1 d . . .
H35A H 0.6513 0.5746 0.3166 0.227 Uiso 1 1 calc R . .
H35B H 0.6004 0.4684 0.2859 0.227 Uiso 1 1 calc R . .
H35C H 0.7428 0.4815 0.3289 0.227 Uiso 1 1 calc R . .
C36 C 0.6173(8) 0.4883(7) 0.4133(6) 0.084(3) Uani 1 1 d . . .
C37 C 0.1550(11) 0.6539(8) 0.8350(6) 0.136(4) Uani 1 1 d . . .
H37A H 0.1723 0.7149 0.8044 0.204 Uiso 1 1 calc R . .
H37B H 0.0775 0.6242 0.8068 0.204 Uiso 1 1 calc R . .
H37C H 0.2256 0.6084 0.8321 0.204 Uiso 1 1 calc R . .
C38 C 0.1390(9) 0.6761(7) 0.9304(8) 0.097(3) Uani 1 1 d . . .
Cl1 Cl 0.13687(18) 0.65064(16) 0.29382(14) 0.0792(6) Uani 1 1 d . . .
Cl2 Cl 1.41527(17) 1.01440(14) 0.21878(13) 0.0744(6) Uani 1 1 d . . .
N1 N 0.6865(5) 0.7958(4) 0.4612(3) 0.0475(13) Uani 1 1 d . . .
N2 N 0.5854(5) 0.7894(5) 0.0683(3) 0.0565(14) Uani 1 1 d . . .
N3 N 0.8569(6) 0.8744(5) 0.0578(3) 0.0627(16) Uani 1 1 d . . .
N4 N 0.9656(5) 0.8681(4) 0.4384(3) 0.0480(13) Uani 1 1 d . . .
N5 N 0.7333(6) 1.0326(5) 0.3621(4) 0.0739(19) Uani 1 1 d . . .
N6 N 0.8215(8) 0.6360(6) 0.1580(5) 0.092(2) Uani 1 1 d U . .
N7 N 0.5918(8) 0.4798(7) 0.4802(6) 0.123(3) Uani 1 1 d . . .
N8 N 0.1338(10) 0.6965(10) 1.0039(6) 0.170(5) Uani 1 1 d . . .
O1 O 0.6566(4) 0.8036(3) 0.2636(2) 0.0522(12) Uani 1 1 d . . .
O2 O 0.8907(4) 0.8667(4) 0.2495(2) 0.0516(12) Uani 1 1 d . . .
S1 S 0.6877(2) 1.23238(17) 0.38121(19) 0.1006(8) Uani 1 1 d . . .
S2 S 0.8823(3) 0.4375(2) 0.1528(2) 0.1365(12) 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'
S S 0.1246 0.1234 '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
N5 Mn1 O1 111.3(2) . . ?
N5 Mn1 O2 104.5(2) . . ?
O1 Mn1 O2 76.44(15) . . ?
N5 Mn1 N4 105.7(2) . . ?
O1 Mn1 N4 141.13(18) . . ?
O2 Mn1 N4 83.32(17) . . ?
N5 Mn1 N1 112.0(2) . . ?
O1 Mn1 N1 85.85(18) . . ?
O2 Mn1 N1 143.1(2) . . ?
N4 Mn1 N1 91.20(19) . . ?
N6 Mn2 O2 110.1(2) . . ?
N6 Mn2 O1 105.3(3) . . ?
O2 Mn2 O1 76.18(15) . . ?
N6 Mn2 N3 115.3(3) . . ?
O2 Mn2 N3 83.62(19) . . ?
O1 Mn2 N3 138.8(2) . . ?
N6 Mn2 N2 105.1(3) . . ?
O2 Mn2 N2 143.6(2) . . ?
O1 Mn2 N2 85.91(18) . . ?
N3 Mn2 N2 89.9(2) . . ?
O1 C1 C6 122.3(6) . . ?
O1 C1 C2 118.8(6) . . ?
C6 C1 C2 118.9(6) . . ?
C3 C2 C1 116.0(6) . . ?
C3 C2 C7 116.8(6) . . ?
C1 C2 C7 127.2(6) . . ?
C4 C3 C2 123.3(7) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 Cl1 120.0(6) . . ?
C3 C4 Cl1 120.3(6) . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 C8 115.6(6) . . ?
C1 C6 C8 123.4(6) . . ?
N1 C7 C2 130.9(6) . . ?
N1 C7 H7 114.5 . . ?
C2 C7 H7 114.5 . . ?
N2 C8 C6 131.3(6) . . ?
N2 C8 H8 114.4 . . ?
C6 C8 H8 114.4 . . ?
C14 C9 N2 114.3(7) . . ?
C14 C9 C10 117.4(7) . . ?
N2 C9 C10 107.0(6) . . ?
C14 C9 C13 111.3(7) . . ?
N2 C9 C13 105.8(7) . . ?
C10 C9 C13 99.4(7) . . ?
C11 C10 C9 108.5(7) . . ?
C11 C10 C15 115.7(7) . . ?
C9 C10 C15 110.9(7) . . ?
C11 C10 C16 105.6(6) . . ?
C9 C10 C16 110.1(6) . . ?
C15 C10 C16 105.8(6) . . ?
N3 C11 C10 114.1(6) . . ?
N3 C11 C12 109.9(7) . . ?
C10 C11 C12 103.3(7) . . ?
N3 C11 H11 109.8 . . ?
C10 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
C13 C12 C11 106.0(7) . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C9 110.6(8) . . ?
C12 C13 H13A 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C22 121.3(6) . . ?
O2 C17 C18 122.5(6) . . ?
C22 C17 C18 116.2(6) . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 C23 117.1(7) . . ?
C17 C18 C23 121.9(6) . . ?
C20 C19 C18 122.5(7) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 Cl2 123.4(6) . . ?
C21 C20 Cl2 117.3(6) . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.9(6) . . ?
C21 C22 C24 114.4(6) . . ?
C17 C22 C24 124.8(6) . . ?
N3 C23 C18 127.9(7) . . ?
N3 C23 H23 116.0 . . ?
C18 C23 H23 116.0 . . ?
N4 C24 C22 127.4(6) . . ?
N4 C24 H24 116.3 . . ?
C22 C24 H24 116.3 . . ?
C30 C25 N1 112.1(5) . . ?
C30 C25 C29 109.7(6) . . ?
N1 C25 C29 104.7(6) . . ?
C30 C25 C26 115.3(6) . . ?
N1 C25 C26 109.4(5) . . ?
C29 C25 C26 104.9(5) . . ?
C32 C26 C27 106.2(5) . . ?
C32 C26 C25 111.5(5) . . ?
C27 C26 C25 103.7(5) . . ?
C32 C26 C31 107.6(5) . . ?
C27 C26 C31 114.3(5) . . ?
C25 C26 C31 113.3(6) . . ?
N4 C27 C26 114.5(5) . . ?
N4 C27 C28 107.6(6) . . ?
C26 C27 C28 107.4(5) . . ?
N4 C27 H27 109.1 . . ?
C26 C27 H27 109.1 . . ?
C28 C27 H27 109.1 . . ?
C29 C28 C27 103.0(6) . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C25 C29 C28 109.8(6) . . ?
C25 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C25 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 S1 176.7(8) . . ?
N6 C34 S2 179.9(12) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 C35 175.9(12) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 C37 175.7(13) . . ?
C7 N1 C25 120.4(5) . . ?
C7 N1 Mn1 120.6(4) . . ?
C25 N1 Mn1 118.7(4) . . ?
C8 N2 C9 117.5(6) . . ?
C8 N2 Mn2 121.0(5) . . ?
C9 N2 Mn2 121.3(5) . . ?
C23 N3 C11 114.3(6) . . ?
C23 N3 Mn2 125.8(5) . . ?
C11 N3 Mn2 119.1(5) . . ?
C24 N4 C27 117.5(5) . . ?
C24 N4 Mn1 125.1(4) . . ?
C27 N4 Mn1 117.1(4) . . ?
C33 N5 Mn1 174.3(6) . . ?
C34 N6 Mn2 176.4(8) . . ?
C1 O1 Mn1 129.3(4) . . ?
C1 O1 Mn2 126.7(4) . . ?
Mn1 O1 Mn2 103.84(18) . . ?
C17 O2 Mn1 128.5(4) . . ?
C17 O2 Mn2 128.0(4) . . ?
Mn1 O2 Mn2 103.49(18) . . ?
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
Mn1 N5 2.077(7) . ?
Mn1 O1 2.106(4) . ?
Mn1 O2 2.117(4) . ?
Mn1 N4 2.166(5) . ?
Mn1 N1 2.201(5) . ?
Mn2 N6 2.055(7) . ?
Mn2 O2 2.118(4) . ?
Mn2 O1 2.118(4) . ?
Mn2 N3 2.153(6) . ?
Mn2 N2 2.195(5) . ?
C1 O1 1.326(6) . ?
C1 C6 1.396(8) . ?
C1 C2 1.417(8) . ?
C2 C3 1.403(8) . ?
C2 C7 1.440(9) . ?
C3 C4 1.346(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(8) . ?
C4 Cl1 1.759(7) . ?
C5 C6 1.364(8) . ?
C5 H5 0.9300 . ?
C6 C8 1.495(9) . ?
C7 N1 1.251(7) . ?
C7 H7 0.9300 . ?
C8 N2 1.254(7) . ?
C8 H8 0.9300 . ?
C9 C14 1.477(10) . ?
C9 N2 1.516(8) . ?
C9 C10 1.546(11) . ?
C9 C13 1.573(13) . ?
C10 C11 1.502(9) . ?
C10 C15 1.549(10) . ?
C10 C16 1.617(9) . ?
C11 N3 1.467(8) . ?
C11 C12 1.527(12) . ?
C11 H11 0.9800 . ?
C12 C13 1.489(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O2 1.303(7) . ?
C17 C22 1.418(9) . ?
C17 C18 1.456(8) . ?
C18 C19 1.380(8) . ?
C18 C23 1.466(9) . ?
C19 C20 1.352(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.419(8) . ?
C20 Cl2 1.722(7) . ?
C21 C22 1.416(8) . ?
C21 H21 0.9300 . ?
C22 C24 1.431(8) . ?
C23 N3 1.280(8) . ?
C23 H23 0.9300 . ?
C24 N4 1.284(7) . ?
C24 H24 0.9300 . ?
C25 C30 1.501(9) . ?
C25 N1 1.527(7) . ?
C25 C29 1.539(10) . ?
C25 C26 1.541(9) . ?
C26 C32 1.518(8) . ?
C26 C27 1.531(8) . ?
C26 C31 1.542(9) . ?
C27 N4 1.499(7) . ?
C27 C28 1.547(10) . ?
C27 H27 0.9800 . ?
C28 C29 1.539(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N5 1.149(8) . ?
C33 S1 1.585(9) . ?
C34 N6 1.146(9) . ?
C34 S2 1.585(10) . ?
C35 C36 1.361(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N7 1.064(8) . ?
C37 C38 1.479(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N8 1.137(11) . ?
