#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306575.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_4306575
loop_
_publ_author_name
'Areg Zingiryan'
'Jian Zhang'
'Xianhui Bu'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
California State University, Long Beach
1250 Bellflower Boulevard, Long Beach, CA 90840
;
_publ_contact_author_email       xbu@csulb.edu
_publ_contact_author_name        'Xianhui Bu'
_publ_section_title
;
Cooperative Self-Assembly of Chirall-Malate and Achiral Succinate in the
Formation of a Three-Dimensional Homochiral Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8607
_journal_page_last               8609
_journal_paper_doi               10.1021/ic801404p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C38 H35.4 Mn2 N6 O10.4'
_chemical_formula_weight         852.32
_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                 100.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.85830(10)
_cell_length_b                   17.9522(2)
_cell_length_c                   11.70080(10)
_cell_measurement_reflns_used    5883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.60
_cell_volume                     1832.21(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27197
_diffrn_reflns_theta_full        31.90
_diffrn_reflns_theta_max         31.90
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             877
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         11631
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.1230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                7975
_reflns_number_total             11631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801404p_si_001_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_formula_sum        'C38 H35.40 Mn2 N6 O10.40'
_cod_database_code               4306575
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 0.95484(7) 0.91066(2) 0.11655(5) 0.02282(16) Uani 1 1 d . . .
Mn2 Mn 1.45850(7) 1.06911(2) 0.11836(5) 0.02288(16) Uani 1 1 d . . .
O1 O 1.2176(3) 1.0480(2) 0.0915(3) 0.0369(9) Uani 1 1 d . . .
O1W O 1.7036(3) 1.0917(2) 0.1604(3) 0.0338(8) Uani 1 1 d . . .
H1WA H 1.7195 1.1385 0.1644 0.051 Uiso 1 1 d R . .
H1WB H 1.7867 1.0765 0.1412 0.051 Uiso 1 1 d R . .
O2 O 0.9770(4) 1.0320(2) 0.1110(3) 0.0305(9) Uani 1 1 d . . .
O2W O 1.1988(3) 0.8883(2) 0.1568(2) 0.0317(8) Uani 1 1 d . . .
H2WA H 1.2129 0.8416 0.1523 0.048 Uiso 1 1 d R . .
H2WB H 1.2771 0.9093 0.1381 0.048 Uiso 1 1 d R . .
O3 O 0.8330(5) 1.2439(2) -0.1367(4) 0.0604(12) Uani 1 1 d . . .
O4 O 1.0691(5) 1.2911(3) -0.1127(3) 0.0386(10) Uani 1 1 d . . .
O5 O 1.1408(7) 1.2044(3) 0.1309(5) 0.0401(19) Uiso 0.397(8) 1 d P . .
H5A H 1.2313 1.1991 0.1256 0.060 Uiso 0.39 1 calc PR . .
O6 O 0.4734(4) 0.9481(2) 0.1112(3) 0.0322(9) Uani 1 1 d . . .
O7 O 0.7127(3) 0.9341(2) 0.0832(3) 0.0324(8) Uani 1 1 d . . .
O8 O 0.3305(5) 0.7370(3) -0.1540(4) 0.0656(12) Uani 1 1 d . . .
O9 O 0.5622(4) 0.6902(3) -0.1126(3) 0.0411(10) Uani 1 1 d . . .
C1 C 1.0843(5) 1.0718(3) 0.0900(3) 0.0251(9) Uani 1 1 d . . .
C2 C 1.0496(5) 1.1528(3) 0.0557(4) 0.0325(11) Uani 1 1 d . . .
H2A H 0.9435 1.1615 0.0668 0.039 Uiso 1 1 d R . .
C3 C 1.0444(7) 1.1632(3) -0.0710(4) 0.0389(11) Uani 1 1 d . . .
H3A H 0.9838 1.1237 -0.1131 0.047 Uiso 1 1 calc R . .
H3B H 1.1474 1.1601 -0.0882 0.047 Uiso 1 1 calc R . .
C4 C 0.9752(6) 1.2377(3) -0.1106(4) 0.0294(10) Uani 1 1 d . . .
C5 C 0.5832(5) 0.9083(3) 0.0850(3) 0.0247(9) Uani 1 1 d . . .
C6 C 0.5497(5) 0.8278(3) 0.0543(4) 0.0333(12) Uani 1 1 d . . .
H6A H 0.4573 0.8121 0.0814 0.040 Uiso 1 1 calc R . .
H6B H 0.6340 0.7967 0.0909 0.040 Uiso 1 1 calc R . .
C8 C 0.4687(6) 0.7422(3) -0.1214(4) 0.0383(13) Uani 1 1 d . . .
C9 C 0.5282(8) 0.8200(3) -0.0812(4) 0.0478(14) Uani 1 1 d . . .
H9A H 0.4561 0.8574 -0.1172 0.057 Uiso 1 1 calc R . .
H9B H 0.6255 0.8288 -0.1062 0.057 Uiso 1 1 calc R . .
C11 C 0.8653(6) 0.9572(3) -0.1502(4) 0.0385(13) Uani 1 1 d . . .
H11A H 0.8008 0.9888 -0.1180 0.046 Uiso 1 1 calc R . .
C12 C 0.8620(6) 0.9610(4) -0.2677(3) 0.0397(12) Uani 1 1 d . . .
H12A H 0.8007 0.9963 -0.3118 0.048 Uiso 1 1 calc R . .
C13 C 0.9509(5) 0.9118(4) -0.3216(3) 0.0315(10) Uani 1 1 d . . .
C14 C 1.0455(6) 0.8619(3) -0.2475(3) 0.0383(12) Uani 1 1 d . . .
H14A H 1.1072 0.8277 -0.2773 0.046 Uiso 1 1 calc R . .
C15 C 1.0441(6) 0.8654(4) -0.1306(4) 0.0376(14) Uani 1 1 d . . .
H15A H 1.1099 0.8338 -0.0824 0.045 Uiso 1 1 calc R . .
C16 C 0.8334(6) 0.9469(3) -0.6417(4) 0.0464(12) Uani 1 1 d . . .
H16A H 0.7550 0.9711 -0.6909 0.056 Uiso 1 1 calc R . .
C17 C 0.8323(6) 0.9470(4) -0.5246(4) 0.0489(13) Uani 1 1 d . . .
H17A H 0.7523 0.9704 -0.4967 0.059 Uiso 1 1 calc R . .
C18 C 0.9477(5) 0.9130(4) -0.4470(4) 0.0323(11) Uani 1 1 d . . .
C19 C 1.0588(6) 0.8741(4) -0.4968(4) 0.0474(16) Uani 1 1 d . . .
H19A H 1.1339 0.8456 -0.4512 0.057 Uiso 1 1 calc R . .
C20 C 1.0525(6) 0.8797(4) -0.6152(4) 0.0482(15) Uani 1 1 d . . .
H20A H 1.1323 0.8580 -0.6456 0.058 Uiso 1 1 calc R . .
C21 C 1.5487(6) 1.1149(4) -0.1243(4) 0.0381(15) Uani 1 1 d . . .
H21A H 1.6133 1.1475 -0.0773 0.046 Uiso 1 1 calc R . .
C22 C 1.5520(5) 1.1132(3) -0.2429(4) 0.0381(12) Uani 1 1 d . . .
H22A H 1.6222 1.1431 -0.2721 0.046 Uiso 1 1 calc R . .
C23 C 1.4555(5) 1.0692(4) -0.3174(3) 0.0304(10) Uani 1 1 d . . .
C24 C 1.3561(6) 1.0248(4) -0.2680(4) 0.0433(14) Uani 1 1 d . . .
H24A H 1.2865 0.9940 -0.3143 0.052 Uiso 1 1 calc R . .
C25 C 1.3612(7) 1.0269(4) -0.1494(4) 0.0464(15) Uani 1 1 d . . .
H25A H 1.2953 0.9958 -0.1177 0.056 Uiso 1 1 calc R . .
C26 C 1.5515(6) 1.1102(4) -0.6126(4) 0.0465(15) Uani 1 1 d . . .
H26A H 1.6175 1.1420 -0.6428 0.056 Uiso 1 1 calc R . .
C27 C 1.5556(6) 1.1082(4) -0.4950(4) 0.0531(18) Uani 1 1 d . . .
H27A H 1.6309 1.1354 -0.4473 0.064 Uiso 1 1 calc R . .
C28 C 1.4556(5) 1.0688(4) -0.4462(3) 0.0321(11) Uani 1 1 d . . .
C29 C 1.3575(8) 1.0247(4) -0.5205(4) 0.076(2) Uani 1 1 d . . .
H29A H 1.2890 0.9934 -0.4920 0.091 Uiso 1 1 calc R . .
C30 C 1.3609(8) 1.0270(4) -0.6383(4) 0.072(2) Uani 1 1 d . . .
H30A H 1.2909 0.9975 -0.6869 0.086 Uiso 1 1 calc R . .
N5 N 1.0790(5) 0.6238(3) 0.4844(4) 0.104(2) Uani 1 1 d G . .
C41 C 1.0266(5) 0.6347(3) 0.5884(3) 0.111(3) Uani 1 1 d G . .
H41A H 1.0754 0.6112 0.6557 0.134 Uiso 1 1 calc R . .
C42 C 0.9012(5) 0.6807(3) 0.5920(3) 0.078(2) Uani 1 1 d G . .
H42A H 0.8662 0.6879 0.6616 0.094 Uiso 1 1 calc R . .
C43 C 0.8283(4) 0.7158(3) 0.4915(3) 0.0554(14) Uani 1 1 d G . .
C44 C 0.8807(5) 0.7049(3) 0.3875(3) 0.088(2) Uani 1 1 d G . .
H44A H 0.8319 0.7284 0.3202 0.106 Uiso 1 1 calc R . .
C45 C 1.0060(6) 0.6589(4) 0.3839(3) 0.136(4) Uani 1 1 d G . .
H45A H 1.0411 0.6516 0.3143 0.163 Uiso 1 1 calc R . .
N6 N 0.4239(5) 0.8453(3) 0.4988(5) 0.126(3) Uani 1 1 d G . .
C46 C 0.4686(5) 0.8277(3) 0.3939(4) 0.141(4) Uani 1 1 d G . .
H46A H 0.4101 0.8436 0.3245 0.169 Uiso 1 1 calc R . .
C47 C 0.6008(5) 0.7861(3) 0.3930(3) 0.093(2) Uani 1 1 d G . .
H47A H 0.6308 0.7743 0.3228 0.112 Uiso 1 1 calc R . .
C48 C 0.6883(4) 0.7623(3) 0.4969(3) 0.0478(12) Uani 1 1 d G . .
C49 C 0.6435(5) 0.7800(3) 0.6017(3) 0.0735(18) Uani 1 1 d G . .
H49A H 0.7020 0.7640 0.6712 0.088 Uiso 1 1 calc R . .
C50 C 0.5113(6) 0.8215(3) 0.6026(4) 0.091(2) Uani 1 1 d G . .
H50A H 0.4814 0.8333 0.6728 0.109 Uiso 1 1 calc R . .
N1 N 0.9540(4) 0.9116(3) -0.0802(3) 0.0321(9) Uani 1 1 d . . .
N2 N 0.9459(4) 0.9124(3) -0.6882(3) 0.0340(9) Uani 1 1 d . . .
N3 N 1.4565(4) 1.0714(3) -0.0768(3) 0.0324(9) Uani 1 1 d . . .
N4 N 1.4538(4) 1.0670(3) -0.6857(3) 0.0346(10) 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'
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
O7 Mn1 O4 95.70(15) . 2_745 ?
O7 Mn1 O2W 177.87(11) . . ?
O4 Mn1 O2W 84.89(15) 2_745 . ?
O7 Mn1 O2 83.78(14) . . ?
O4 Mn1 O2 177.13(12) 2_745 . ?
O2W Mn1 O2 95.73(13) . . ?
O7 Mn1 N2 88.37(13) . 1_556 ?
O4 Mn1 N2 90.81(18) 2_745 1_556 ?
O2W Mn1 N2 89.57(12) . 1_556 ?
O2 Mn1 N2 91.99(17) . 1_556 ?
O7 Mn1 N1 89.30(12) . . ?
O4 Mn1 N1 90.17(17) 2_745 . ?
O2W Mn1 N1 92.74(12) . . ?
O2 Mn1 N1 87.01(16) . . ?
N2 Mn1 N1 177.56(17) 1_556 . ?
O1 Mn2 O6 83.28(14) . 1_655 ?
O1 Mn2 O1W 175.45(12) . . ?
O6 Mn2 O1W 97.45(14) 1_655 . ?
O1 Mn2 O9 95.50(15) . 2_755 ?
O6 Mn2 O9 176.02(12) 1_655 2_755 ?
O1W Mn2 O9 84.06(14) . 2_755 ?
O1 Mn2 N3 91.29(13) . . ?
O6 Mn2 N3 88.26(16) 1_655 . ?
O1W Mn2 N3 93.22(13) . . ?
O9 Mn2 N3 87.98(17) 2_755 . ?
O1 Mn2 N4 87.30(13) . 1_556 ?
O6 Mn2 N4 91.94(17) 1_655 1_556 ?
O1W Mn2 N4 88.18(12) . 1_556 ?
O9 Mn2 N4 91.78(18) 2_755 1_556 ?
N3 Mn2 N4 178.54(14) . 1_556 ?
C1 O1 Mn2 148.9(4) . . ?
Mn2 O1W H1WA 110.1 . . ?
Mn2 O1W H1WB 139.0 . . ?
H1WA O1W H1WB 100.8 . . ?
C1 O2 Mn1 130.6(3) . . ?
Mn1 O2W H2WA 108.7 . . ?
Mn1 O2W H2WB 133.5 . . ?
H2WA O2W H2WB 106.6 . . ?
C4 O4 Mn1 133.5(4) . 2_755 ?
C2 O5 H5A 109.5 . . ?
C5 O6 Mn2 128.1(3) . 1_455 ?
C5 O7 Mn1 144.9(4) . . ?
C8 O9 Mn2 134.1(4) . 2_745 ?
O2 C1 O1 123.4(5) . . ?
O2 C1 C2 118.2(4) . . ?
O1 C1 C2 118.3(5) . . ?
O5 C2 C3 116.7(4) . . ?
O5 C2 C1 113.0(4) . . ?
C3 C2 C1 110.6(4) . . ?
O5 C2 H2A 105.4 . . ?
C3 C2 H2A 104.3 . . ?
C1 C2 H2A 105.7 . . ?
C2 C3 C4 111.0(4) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
O3 C4 O4 124.2(5) . . ?
O3 C4 C3 119.5(5) . . ?
O4 C4 C3 116.3(4) . . ?
O7 C5 O6 122.4(5) . . ?
O7 C5 C6 119.9(4) . . ?
O6 C5 C6 117.7(4) . . ?
C5 C6 C9 108.1(4) . . ?
C5 C6 H6A 110.1 . . ?
C9 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C9 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O8 C8 O9 125.9(6) . . ?
O8 C8 C9 115.9(5) . . ?
O9 C8 C9 118.1(5) . . ?
C8 C9 C6 111.4(4) . . ?
C8 C9 H9A 109.3 . . ?
C6 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C6 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N1 C11 C12 124.1(5) . . ?
N1 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 116.2(4) . . ?
C12 C13 C18 121.8(5) . . ?
C14 C13 C18 122.0(4) . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N1 C15 C14 124.8(5) . . ?
N1 C15 H15A 117.6 . . ?
C14 C15 H15A 117.6 . . ?
N2 C16 C17 122.1(5) . . ?
N2 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C19 115.8(4) . . ?
C17 C18 C13 123.2(4) . . ?
C19 C18 C13 120.9(4) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
N2 C20 C19 126.2(5) . . ?
N2 C20 H20A 116.9 . . ?
C19 C20 H20A 116.9 . . ?
N3 C21 C22 121.9(5) . . ?
N3 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C22 C23 C24 116.1(4) . . ?
C22 C23 C28 122.2(4) . . ?
C24 C23 C28 121.8(4) . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
N3 C25 C24 123.7(5) . . ?
N3 C25 H25A 118.1 . . ?
C24 C25 H25A 118.1 . . ?
N4 C26 C27 121.6(5) . . ?
N4 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C28 C27 C26 122.6(5) . . ?
C28 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C27 C28 C29 115.4(4) . . ?
C27 C28 C23 122.8(4) . . ?
C29 C28 C23 121.7(5) . . ?
C28 C29 C30 119.5(5) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
N4 C30 C29 124.8(5) . . ?
N4 C30 H30A 117.6 . . ?
C29 C30 H30A 117.6 . . ?
C41 N5 C45 120.0 . . ?
C42 C41 N5 120.0 . . ?
C42 C41 H41A 120.0 . . ?
N5 C41 H41A 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 C48 121.2(2) . . ?
C42 C43 C48 118.7(2) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 N5 120.0 . . ?
C44 C45 H45A 120.0 . . ?
N5 C45 H45A 120.0 . . ?
C46 N6 C50 120.0 . . ?
N6 C46 C47 120.0 . . ?
N6 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 C43 121.8(2) . . ?
C47 C48 C43 118.2(2) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 N6 120.0 . . ?
C49 C50 H50A 120.0 . . ?
N6 C50 H50A 120.0 . . ?
C11 N1 C15 116.2(4) . . ?
C11 N1 Mn1 121.6(3) . . ?
C15 N1 Mn1 122.1(4) . . ?
C20 N2 C16 116.1(4) . . ?
C20 N2 Mn1 120.0(3) . 1_554 ?
C16 N2 Mn1 123.8(3) . 1_554 ?
C21 N3 C25 116.7(4) . . ?
C21 N3 Mn2 122.3(3) . . ?
C25 N3 Mn2 120.9(3) . . ?
C30 N4 C26 115.8(4) . . ?
C30 N4 Mn2 124.2(4) . 1_554 ?
C26 N4 Mn2 120.1(3) . 1_554 ?
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 O7 2.153(3) . ?
Mn1 O4 2.156(5) 2_745 ?
Mn1 O2W 2.168(3) . ?
Mn1 O2 2.188(4) . ?
Mn1 N2 2.300(3) 1_556 ?
Mn1 N1 2.301(3) . ?
Mn2 O1 2.136(3) . ?
Mn2 O6 2.179(4) 1_655 ?
Mn2 O1W 2.179(3) . ?
Mn2 O9 2.181(5) 2_755 ?
Mn2 N3 2.281(4) . ?
Mn2 N4 2.301(3) 1_556 ?
O1 C1 1.253(5) . ?
O1W H1WA 0.8513 . ?
O1W H1WB 0.8512 . ?
O2 C1 1.248(6) . ?
O2W H2WA 0.8510 . ?
O2W H2WB 0.8512 . ?
O3 C4 1.249(6) . ?
O4 C4 1.273(7) . ?
O4 Mn1 2.156(5) 2_755 ?
O5 C2 1.428(7) . ?
O5 H5A 0.8200 . ?
O6 C5 1.286(6) . ?
O6 Mn2 2.179(4) 1_455 ?
O7 C5 1.241(5) . ?
O8 C8 1.221(7) . ?
O9 C8 1.240(7) . ?
O9 Mn2 2.181(5) 2_745 ?
C1 C2 1.526(7) . ?
C2 C3 1.487(6) . ?
C2 H2A 0.9837 . ?
C3 C4 1.510(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.506(8) . ?
C6 C9 1.570(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.537(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 N1 1.317(7) . ?
C11 C12 1.371(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.403(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.416(7) . ?
C13 C18 1.462(6) . ?
C14 C15 1.372(6) . ?
C14 H14A 0.9300 . ?
C15 N1 1.355(7) . ?
C15 H15A 0.9300 . ?
C16 N2 1.364(6) . ?
C16 C17 1.372(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.385(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.414(7) . ?
C19 C20 1.381(6) . ?
C19 H19A 0.9300 . ?
C20 N2 1.299(6) . ?
C20 H20A 0.9300 . ?
C21 N3 1.321(7) . ?
C21 C22 1.393(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.363(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.386(7) . ?
C23 C28 1.507(5) . ?
C24 C25 1.381(6) . ?
C24 H24A 0.9300 . ?
C25 N3 1.350(7) . ?
C25 H25A 0.9300 . ?
C26 N4 1.349(7) . ?
C26 C27 1.370(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.337(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.370(7) . ?
C29 C30 1.385(6) . ?
C29 H29A 0.9300 . ?
C30 N4 1.289(7) . ?
C30 H30A 0.9300 . ?
N5 C41 1.3900 . ?
N5 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.506(3) . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
N6 C46 1.3900 . ?
N6 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9300 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
N2 Mn1 2.300(3) 1_554 ?
N4 Mn2 2.301(3) 1_554 ?
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
O1W H1WA O8 0.85 1.82 2.625(6) 156.7 2_755
O1W H1WB O2 0.85 1.95 2.799(5) 172.9 1_655
O2W H2WA O3 0.85 1.80 2.613(5) 158.8 2_745
O2W H2WB O6 0.85 1.95 2.794(5) 171.9 1_655
O5 H5A O9 0.82 1.87 2.689(7) 178.2 2_755
