#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309089.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_4309089
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Lei Zheng'
'Yi-Hua Zhao'
'Li-Fang Zhang'
'Ru-Ji Wang'
'Ai-Li Cui'
'Osamu Sato'
_publ_section_title
;
Assembly of Azido- or Cyano-Bridged Binuclear Complexes Containing the
Bulky [Mn(phen)2]2+ Building Block: Syntheses, Crystal Structures, and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4728
_journal_page_last               4736
_journal_paper_doi               10.1021/ic050181b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H32 Cl Cr Mn N10 O4'
_chemical_formula_weight         907.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.15(3)
_cell_angle_beta                 93.89(3)
_cell_angle_gamma                102.83(3)
_cell_formula_units_Z            2
_cell_length_a                   11.822(2)
_cell_length_b                   13.544(3)
_cell_length_c                   15.676(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2197.3(10)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RIPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.498
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   'ABSCOR by T.Higashi'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.849
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1226
_refine_ls_shift/su_max          5.468
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                4528
_reflns_number_total             7612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050181bsi20050203_030331_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2197.3(8)
_cod_database_code               4309089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.30064(12) 0.84331(11) 0.19527(10) 0.0350(4) Uani 1 1 d . . .
Cr Cr 0.32730(12) 1.20871(11) 0.12905(10) 0.0298(4) Uani 1 1 d . . .
N5 N 0.3794(6) 1.2934(5) 0.2676(5) 0.0311(16) Uani 1 1 d . . .
O2 O -0.0231(5) 1.1984(5) 0.1046(5) 0.0474(17) Uani 1 1 d . . .
N4 N 0.5025(6) 1.2033(5) 0.1395(5) 0.0310(16) Uani 1 1 d . . .
N6 N 0.1761(6) 1.2374(6) 0.1633(6) 0.0378(18) Uani 1 1 d . . .
N9 N 0.0987(7) 0.7726(6) 0.1705(6) 0.0387(19) Uani 1 1 d . . .
N3 N 0.2205(6) 1.1234(6) -0.0046(5) 0.0347(17) Uani 1 1 d . . .
N10 N 0.2447(7) 0.6916(6) 0.0489(6) 0.0407(19) Uani 1 1 d . . .
N8 N 0.3236(6) 0.7577(6) 0.2886(5) 0.0367(18) Uani 1 1 d . . .
C16 C 0.5606(8) 1.2600(7) 0.2300(7) 0.036(2) Uani 1 1 d . . .
C9 C 0.1823(8) 1.3025(7) 0.2626(7) 0.042(2) Uani 1 1 d . . .
C43 C 0.0492(8) 0.6988(7) 0.0790(8) 0.042(2) Uani 1 1 d . . .
N7 N 0.3097(7) 0.9715(6) 0.3489(6) 0.044(2) Uani 1 1 d . . .
C19 C 0.6806(8) 1.1609(7) 0.0906(7) 0.036(2) Uani 1 1 d . . .
H19A H 0.725(8) 1.123(7) 0.046(6) 0.043 Uiso 1 1 d . . .
C31 C 0.3372(8) 0.8198(7) 0.3842(7) 0.036(2) Uani 1 1 d . . .
C1 C 0.2931(8) 1.0550(7) 0.1406(6) 0.037(2) Uani 1 1 d . . .
C14 C 0.2914(8) 1.3341(7) 0.3198(7) 0.037(2) Uani 1 1 d . . .
N1 N 0.2822(7) 0.9753(6) 0.1510(6) 0.0411(19) Uani 1 1 d . . .
C7 C 0.1067(8) 1.1256(7) 0.0005(7) 0.035(2) Uani 1 1 d . . .
C36 C 0.0796(9) 0.5796(7) -0.0834(7) 0.041(2) Uani 1 1 d . . .
C8 C 0.0780(9) 1.1908(7) 0.0954(8) 0.043(2) Uani 1 1 d . . .
C20 C 0.5645(8) 1.1548(7) 0.0715(7) 0.035(2) Uani 1 1 d . . .
H20A H 0.525(8) 1.129(7) 0.012(7) 0.042 Uiso 1 1 d . . .
C35 C 0.1581(10) 0.5383(8) -0.1388(8) 0.051(3) Uani 1 1 d . . .
H35A H 0.1308 0.4878 -0.2024 0.062 Uiso 1 1 calc R . .
N2 N 0.4261(7) 1.4338(7) 0.0985(6) 0.050(2) Uani 1 1 d . . .
C2 C 0.3851(9) 1.3532(7) 0.1063(6) 0.039(2) Uani 1 1 d . . .
C33 C 0.3170(9) 0.6487(8) -0.0076(7) 0.041(2) Uani 1 1 d . . .
H33A H 0.396(9) 0.667(8) 0.017(7) 0.050 Uiso 1 1 d . . .
C44 C 0.1272(8) 0.6579(7) 0.0145(7) 0.042(2) Uani 1 1 d . . .
C34 C 0.2750(10) 0.5695(8) -0.1032(8) 0.050(3) Uani 1 1 d . . .
H34B H 0.3269 0.5390 -0.1414 0.061 Uiso 1 1 calc R . .
C29 C 0.3575(10) 0.6065(9) 0.3220(8) 0.054(3) Uani 1 1 d . . .
H29A H 0.3628 0.5329 0.2984 0.065 Uiso 1 1 calc R . .
C32 C 0.3273(8) 0.9358(8) 0.4155(7) 0.041(2) Uani 1 1 d . . .
C27 C 0.3596(9) 0.7801(8) 0.4514(8) 0.049(3) Uani 1 1 d . . .
C5 C 0.0457(10) 1.0081(8) -0.1658(8) 0.047(3) Uani 1 1 d . . .
H5A H -0.003(10) 0.974(9) -0.211(8) 0.057 Uiso 1 1 d . . .
C17 C 0.6797(8) 1.2670(8) 0.2554(7) 0.038(2) Uani 1 1 d . . .
H17A H 0.711(8) 1.308(7) 0.328(7) 0.045 Uiso 1 1 d . . .
C30 C 0.3352(9) 0.6520(8) 0.2586(8) 0.047(3) Uani 1 1 d . . .
H30A H 0.346(9) 0.615(8) 0.193(7) 0.056 Uiso 1 1 d . . .
C38 C -0.1189(10) 0.5823(7) -0.0522(9) 0.053(3) Uani 1 1 d . . .
H38A H -0.210(10) 0.549(8) -0.076(7) 0.063 Uiso 1 1 d . . .
C39 C -0.0734(9) 0.6573(7) 0.0461(8) 0.049(3) Uani 1 1 d . . .
C18 C 0.7397(8) 1.2176(7) 0.1835(7) 0.042(2) Uani 1 1 d . . .
H18A H 0.8190 1.2225 0.1977 0.050 Uiso 1 1 calc R . .
C6 C 0.0172(9) 1.0652(8) -0.0802(9) 0.046(3) Uani 1 1 d . . .
H6A H -0.050(9) 1.076(8) -0.067(7) 0.055 Uiso 1 1 d . . .
C42 C 0.0260(10) 0.8035(9) 0.2314(9) 0.054(3) Uani 1 1 d . . .
H42A H 0.063(9) 0.845(9) 0.300(8) 0.065 Uiso 1 1 d . . .
C24 C 0.3450(10) 1.0024(8) 0.5143(7) 0.052(3) Uani 1 1 d . . .
C15 C 0.4918(8) 1.3129(8) 0.3045(7) 0.042(2) Uani 1 1 d . . .
C13 C 0.3063(10) 1.3981(8) 0.4158(8) 0.047(3) Uani 1 1 d . . .
H13A H 0.378(9) 1.414(8) 0.453(7) 0.056 Uiso 1 1 d . . .
O1 O 0.5406(8) 1.3644(8) 0.3886(6) 0.084(3) Uani 1 1 d . . .
C3 C 0.2483(9) 1.0695(8) -0.0896(7) 0.040(2) Uani 1 1 d . . .
H3A H 0.323(9) 1.074(8) -0.075(7) 0.048 Uiso 1 1 d . . .
C37 C -0.0462(9) 0.5455(8) -0.1115(9) 0.052(3) Uani 1 1 d . . .
H37A H -0.0785 0.4953 -0.1744 0.063 Uiso 1 1 calc R . .
C41 C -0.0969(10) 0.7643(10) 0.2050(11) 0.060(3) Uani 1 1 d . . .
H41A H -0.161(10) 0.771(9) 0.248(8) 0.072 Uiso 1 1 d . . .
C4 C 0.1623(9) 1.0098(8) -0.1718(8) 0.046(3) Uani 1 1 d . . .
H4A H 0.199(9) 0.976(8) -0.224(7) 0.055 Uiso 1 1 d . . .
C40 C -0.1452(11) 0.6942(9) 0.1108(11) 0.058(3) Uani 1 1 d . . .
H40A H -0.222(10) 0.663(9) 0.089(8) 0.070 Uiso 1 1 d . . .
C10 C 0.0891(10) 1.3433(8) 0.3031(9) 0.059(3) Uani 1 1 d . . .
H10A H 0.0168 1.3258 0.2654 0.071 Uiso 1 1 calc R . .
C22 C 0.3153(13) 1.1510(9) 0.4746(9) 0.064(4) Uani 1 1 d . . .
H22A H 0.311(11) 1.212(10) 0.485(9) 0.077 Uiso 1 1 d . . .
C21 C 0.2998(11) 1.0777(8) 0.3781(9) 0.061(3) Uani 1 1 d . . .
H21A H 0.325(9) 1.117(9) 0.332(8) 0.073 Uiso 1 1 d . . .
C28 C 0.3713(11) 0.6675(9) 0.4151(9) 0.060(3) Uani 1 1 d . . .
H28A H 0.408(10) 0.653(9) 0.465(8) 0.073 Uiso 1 1 d . . .
C23 C 0.3353(12) 1.1155(10) 0.5406(9) 0.062(3) Uani 1 1 d . . .
H23A H 0.339(11) 1.150(10) 0.598(8) 0.075 Uiso 1 1 d . . .
C25 C 0.3653(11) 0.9596(10) 0.5791(8) 0.060(3) Uani 1 1 d . . .
H25A H 0.367(10) 0.989(9) 0.638(8) 0.072 Uiso 1 1 d . . .
C12 C 0.2163(12) 1.4352(10) 0.4561(9) 0.066(4) Uani 1 1 d . . .
H12A H 0.217(10) 1.472(10) 0.519(9) 0.079 Uiso 1 1 d . . .
C26 C 0.3775(10) 0.8531(10) 0.5512(8) 0.057(3) Uani 1 1 d . . .
C11 C 0.1072(13) 1.4084(11) 0.3979(11) 0.081(5) Uani 1 1 d . . .
H11A H 0.048(12) 1.414(11) 0.423(10) 0.097 Uiso 1 1 d . . .
O1W O 0.5949(7) 1.6623(7) 0.1911(7) 0.088(3) Uani 1 1 d . . .
O2W O 0.3091(19) 1.3983(17) 0.6605(13) 0.089(6) Uani 0.50 1 d P . .
O3W O -0.003(3) 1.230(5) 0.535(4) 0.36(4) Uani 0.50 1 d P . .
Cl Cl 0.5072(2) 0.8699(2) 0.17937(19) 0.0546(7) Uiso 1 1 d . . .
H300 H 0.078(11) 1.212(10) 0.572(9) 0.00(3) Uiso 0.50 1 d P . .
H26A H 0.390(7) 0.822(7) 0.614(6) 0.04(2) Uiso 1 1 d . . .
H200 H 0.279(12) 1.350(12) 0.685(10) 0.00(4) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
N1 Mn N8 160.5(3) . . ?
N1 Mn N10 98.4(3) . . ?
N8 Mn N10 100.7(3) . . ?
N1 Mn N7 87.5(3) . . ?
N8 Mn N7 73.0(3) . . ?
N10 Mn N7 164.6(3) . . ?
N1 Mn N9 91.4(3) . . ?
N8 Mn N9 90.3(3) . . ?
N10 Mn N9 72.5(3) . . ?
N7 Mn N9 93.2(3) . . ?
N1 Mn Cl 92.9(2) . . ?
N8 Mn Cl 90.9(2) . . ?
N10 Mn Cl 91.2(2) . . ?
N7 Mn Cl 102.8(2) . . ?
N9 Mn Cl 163.6(2) . . ?
N5 Cr N6 81.8(3) . . ?
N5 Cr N3 161.7(3) . . ?
N6 Cr N3 80.0(3) . . ?
N5 Cr N4 80.1(3) . . ?
N6 Cr N4 161.8(3) . . ?
N3 Cr N4 118.0(3) . . ?
N5 Cr C2 92.9(3) . . ?
N6 Cr C2 95.2(3) . . ?
N3 Cr C2 91.0(3) . . ?
N4 Cr C2 87.1(3) . . ?
N5 Cr C1 90.5(3) . . ?
N6 Cr C1 94.3(3) . . ?
N3 Cr C1 88.6(3) . . ?
N4 Cr C1 84.5(3) . . ?
C2 Cr C1 170.3(4) . . ?
C15 N5 C14 125.6(8) . . ?
C15 N5 Cr 119.1(6) . . ?
C14 N5 Cr 115.2(6) . . ?
C16 N4 C20 117.4(8) . . ?
C16 N4 Cr 111.7(6) . . ?
C20 N4 Cr 130.9(6) . . ?
C8 N6 C9 126.3(8) . . ?
C8 N6 Cr 119.8(6) . . ?
C9 N6 Cr 113.8(6) . . ?
C42 N9 C43 117.3(9) . . ?
C42 N9 Mn 128.1(7) . . ?
C43 N9 Mn 114.2(6) . . ?
C3 N3 C7 118.7(8) . . ?
C3 N3 Cr 129.7(6) . . ?
C7 N3 Cr 111.6(6) . . ?
C33 N10 C44 119.4(9) . . ?
C33 N10 Mn 125.6(7) . . ?
C44 N10 Mn 114.1(6) . . ?
C30 N8 C31 116.7(8) . . ?
C30 N8 Mn 125.4(7) . . ?
C31 N8 Mn 117.6(6) . . ?
N4 C16 C17 122.4(8) . . ?
N4 C16 C15 117.1(8) . . ?
C17 C16 C15 120.5(8) . . ?
C14 C9 C10 119.6(10) . . ?
C14 C9 N6 116.0(8) . . ?
C10 C9 N6 124.2(10) . . ?
N9 C43 C39 123.3(10) . . ?
N9 C43 C44 117.6(8) . . ?
C39 C43 C44 119.0(9) . . ?
C32 N7 C21 117.7(9) . . ?
C32 N7 Mn 115.4(6) . . ?
C21 N7 Mn 126.9(8) . . ?
C20 C19 C18 119.2(9) . . ?
C20 C19 H19A 125(6) . . ?
C18 C19 H19A 115(6) . . ?
N8 C31 C27 124.1(8) . . ?
N8 C31 C32 115.9(8) . . ?
C27 C31 C32 120.0(9) . . ?
N1 C1 Cr 175.2(7) . . ?
C13 C14 C9 120.2(9) . . ?
C13 C14 N5 126.6(9) . . ?
C9 C14 N5 113.2(8) . . ?
C1 N1 Mn 166.4(7) . . ?
N3 C7 C6 121.4(9) . . ?
N3 C7 C8 118.1(8) . . ?
C6 C7 C8 120.5(9) . . ?
C35 C36 C37 126.0(10) . . ?
C35 C36 C44 116.8(9) . . ?
C37 C36 C44 117.1(10) . . ?
O2 C8 N6 128.3(10) . . ?
O2 C8 C7 121.4(10) . . ?
N6 C8 C7 110.3(8) . . ?
N4 C20 C19 123.4(9) . . ?
N4 C20 H20A 114(6) . . ?
C19 C20 H20A 122(6) . . ?
C34 C35 C36 121.5(10) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
N2 C2 Cr 174.0(9) . . ?
N10 C33 C34 121.6(10) . . ?
N10 C33 H33A 120(6) . . ?
C34 C33 H33A 119(6) . . ?
N10 C44 C43 118.5(9) . . ?
N10 C44 C36 121.5(9) . . ?
C43 C44 C36 120.0(9) . . ?
C35 C34 C33 119.3(10) . . ?
C35 C34 H34B 120.4 . . ?
C33 C34 H34B 120.4 . . ?
C28 C29 C30 120.8(10) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
N7 C32 C24 125.3(9) . . ?
N7 C32 C31 118.0(8) . . ?
C24 C32 C31 116.6(9) . . ?
C31 C27 C26 120.4(10) . . ?
C31 C27 C28 116.5(10) . . ?
C26 C27 C28 123.0(10) . . ?
C6 C5 C4 119.3(10) . . ?
C6 C5 H5A 120(8) . . ?
C4 C5 H5A 120(8) . . ?
C18 C17 C16 118.1(9) . . ?
C18 C17 H17A 128(5) . . ?
C16 C17 H17A 114(5) . . ?
N8 C30 C29 122.3(10) . . ?
N8 C30 H30A 117(6) . . ?
C29 C30 H30A 120(6) . . ?
C37 C38 C39 120.4(10) . . ?
C37 C38 H38A 119(6) . . ?
C39 C38 H38A 120(6) . . ?
C40 C39 C43 117.4(11) . . ?
C40 C39 C38 122.6(10) . . ?
C43 C39 C38 120.0(10) . . ?
C19 C18 C17 119.4(9) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C5 C6 C7 119.4(10) . . ?
C5 C6 H6A 129(7) . . ?
C7 C6 H6A 111(7) . . ?
N9 C42 C41 123.0(12) . . ?
N9 C42 H42A 116(6) . . ?
C41 C42 H42A 120(6) . . ?
C25 C24 C32 121.8(10) . . ?
C25 C24 C23 124.1(10) . . ?
C32 C24 C23 114.1(10) . . ?
O1 C15 N5 128.5(9) . . ?
O1 C15 C16 119.5(9) . . ?
N5 C15 C16 112.0(8) . . ?
C12 C13 C14 120.6(11) . . ?
C12 C13 H13A 121(7) . . ?
C14 C13 H13A 118(7) . . ?
N3 C3 C4 121.6(10) . . ?
N3 C3 H3A 103(7) . . ?
C4 C3 H3A 134(7) . . ?
C38 C37 C36 123.3(10) . . ?
C38 C37 H37A 118.4 . . ?
C36 C37 H37A 118.4 . . ?
C40 C41 C42 118.8(12) . . ?
C40 C41 H41A 111(6) . . ?
C42 C41 H41A 129(6) . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 H4A 132(6) . . ?
C3 C4 H4A 109(6) . . ?
C39 C40 C41 120.1(11) . . ?
C39 C40 H40A 116(8) . . ?
C41 C40 H40A 124(8) . . ?
C11 C10 C9 118.8(12) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C23 C22 C21 120.1(11) . . ?
C23 C22 H22A 125(9) . . ?
C21 C22 H22A 115(9) . . ?
N7 C21 C22 121.7(11) . . ?
N7 C21 H21A 116(6) . . ?
C22 C21 H21A 115(6) . . ?
C29 C28 C27 119.6(10) . . ?
C29 C28 H28A 127(7) . . ?
C27 C28 H28A 112(7) . . ?
C22 C23 C24 121.0(11) . . ?
C22 C23 H23A 127(9) . . ?
C24 C23 H23A 112(9) . . ?
C26 C25 C24 122.2(10) . . ?
C26 C25 H25A 108(8) . . ?
C24 C25 H25A 129(8) . . ?
C13 C12 C11 119.5(11) . . ?
C13 C12 H12A 126(8) . . ?
C11 C12 H12A 114(8) . . ?
C25 C26 C27 118.8(11) . . ?
C25 C26 H26A 117(4) . . ?
C27 C26 H26A 124(4) . . ?
C10 C11 C12 121.2(11) . . ?
C10 C11 H11A 117(10) . . ?
C12 C11 H11A 119(10) . . ?
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
Mn N1 2.211(8) . ?
Mn N8 2.243(7) . ?
Mn N10 2.293(8) . ?
Mn N7 2.300(8) . ?
Mn N9 2.306(8) . ?
Mn Cl 2.434(3) . ?
Cr N5 1.969(7) . ?
Cr N6 1.975(7) . ?
Cr N3 2.080(8) . ?
Cr N4 2.086(7) . ?
Cr C2 2.105(9) . ?
Cr C1 2.116(9) . ?
N5 C15 1.336(11) . ?
N5 C14 1.434(11) . ?
O2 C8 1.234(11) . ?
N4 C16 1.347(11) . ?
N4 C20 1.361(11) . ?
N6 C8 1.355(12) . ?
N6 C9 1.429(12) . ?
N9 C42 1.330(13) . ?
N9 C43 1.362(12) . ?
N3 C3 1.337(12) . ?
N3 C7 1.360(11) . ?
N10 C33 1.324(12) . ?
N10 C44 1.358(12) . ?
N8 C30 1.354(11) . ?
N8 C31 1.362(11) . ?
C16 C17 1.409(12) . ?
C16 C15 1.498(13) . ?
C9 C14 1.391(14) . ?
C9 C10 1.414(13) . ?
C43 C39 1.408(13) . ?
C43 C44 1.440(14) . ?
N7 C32 1.338(12) . ?
N7 C21 1.355(12) . ?
C19 C20 1.362(13) . ?
C19 C18 1.381(13) . ?
C19 H19A 0.95(9) . ?
C31 C27 1.399(13) . ?
C31 C32 1.477(12) . ?
C1 N1 1.137(10) . ?
C14 C13 1.370(13) . ?
C7 C6 1.406(14) . ?
C7 C8 1.496(13) . ?
C36 C35 1.368(14) . ?
C36 C37 1.435(14) . ?
C36 C44 1.443(13) . ?
C20 H20A 0.90(9) . ?
C35 C34 1.358(14) . ?
C35 H35A 0.9300 . ?
N2 C2 1.151(11) . ?
C33 C34 1.410(14) . ?
C33 H33A 0.92(10) . ?
C34 H34B 0.9300 . ?
C29 C28 1.327(15) . ?
C29 C30 1.405(14) . ?
C29 H29A 0.9300 . ?
C32 C24 1.409(13) . ?
C27 C26 1.438(14) . ?
C27 C28 1.437(15) . ?
C5 C6 1.356(16) . ?
C5 C4 1.384(15) . ?
C5 H5A 0.78(10) . ?
C17 C18 1.387(13) . ?
C17 H17A 1.04(9) . ?
C30 H30A 0.97(10) . ?
C38 C37 1.331(15) . ?
C38 C39 1.435(15) . ?
C38 H38A 1.05(10) . ?
C39 C40 1.375(16) . ?
C18 H18A 0.9300 . ?
C6 H6A 0.87(10) . ?
C42 C41 1.399(16) . ?
C42 H42A 1.00(11) . ?
C24 C25 1.392(16) . ?
C24 C23 1.448(15) . ?
C15 O1 1.233(11) . ?
C13 C12 1.361(15) . ?
C13 H13A 0.92(10) . ?
C3 C4 1.398(14) . ?
C3 H3A 0.88(10) . ?
C37 H37A 0.9300 . ?
C41 C40 1.380(17) . ?
C41 H41A 1.04(11) . ?
C4 H4A 0.95(10) . ?
C40 H40A 0.89(11) . ?
C10 C11 1.353(17) . ?
C10 H10A 0.9300 . ?
C22 C23 1.335(17) . ?
C22 C21 1.400(16) . ?
C22 H22A 0.79(12) . ?
C21 H21A 1.08(11) . ?
C28 H28A 0.98(12) . ?
C23 H23A 0.82(11) . ?
C25 C26 1.371(16) . ?
C25 H25A 0.85(11) . ?
C12 C11 1.41(2) . ?
C12 H12A 0.91(12) . ?
C26 H26A 1.23(8) . ?
C11 H11A 0.83(14) . ?
O2W H200 0.90(12) . ?
O3W H300 1.21(12) . ?
