#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314402.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_4314402
loop_
_publ_author_name
'Katarzyna Grubel'
'Katarzyna Rudzka'
'Atta M. Arif'
'Katie L. Klotz'
'Jason A. Halfen'
'Lisa M. Berreau'
_publ_section_title
;
 Synthesis, Characterization, and Ligand Exchange Reactivity of a Series
 of First Row Divalent Metal 3-Hydroxyflavonolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              82
_journal_page_last               96
_journal_paper_doi               10.1021/ic901405h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C45 H35 Mn N4 O3, Cl O4'
_chemical_formula_sum            'C45 H35 Cl Mn N4 O7'
_chemical_formula_weight         834.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.219(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6175(8)
_cell_length_b                   16.3708(14)
_cell_length_c                   20.6689(11)
_cell_measurement_reflns_used    39554
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     3920.3(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10543
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0640
_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)+(0.0567P)²+3.4230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                4254
_reflns_number_total             6770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901405h_si_001_5.cif
_cod_data_source_block           usu190
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.76512(5) 0.14053(4) 0.39295(3) 0.0390(2) Uani 1 1 d . . .
Cl1 Cl 0.87301(13) 0.12724(9) 0.77830(9) 0.0818(5) Uani 1 1 d . . .
O1 O 0.8800(2) 0.20247(16) 0.46080(12) 0.0399(7) Uani 1 1 d . . .
O2 O 0.6581(2) 0.23375(17) 0.42981(13) 0.0445(7) Uani 1 1 d . . .
O3 O 0.8213(2) 0.35845(18) 0.57953(13) 0.0492(7) Uani 1 1 d . . .
O4 O 0.8358(4) 0.1942(3) 0.7390(2) 0.1020(14) Uani 1 1 d . A .
O5 O 0.9696(17) 0.1395(11) 0.8182(12) 0.171(11) Uani 0.50 1 d P A 1
O6 O 0.7682(10) 0.0961(8) 0.8035(7) 0.109(4) Uani 0.50 1 d P A 1
O7 O 0.8918(15) 0.0617(11) 0.7295(11) 0.144(8) Uani 0.50 1 d P A 1
O5' O 0.9888(15) 0.1202(14) 0.7907(12) 0.167(10) Uani 0.50 1 d P A 2
O6' O 0.8396(12) 0.1557(10) 0.8413(6) 0.140(5) Uani 0.50 1 d P A 2
O7' O 0.838(2) 0.0560(8) 0.7602(13) 0.197(12) Uani 0.50 1 d P A 2
N1 N 0.5967(3) 0.1062(2) 0.33539(16) 0.0487(9) Uani 1 1 d . . .
N2 N 0.8000(3) 0.0245(2) 0.33118(16) 0.0487(9) Uani 1 1 d . . .
N3 N 0.8853(3) 0.1861(2) 0.31114(15) 0.0451(9) Uani 1 1 d . . .
N4 N 0.7885(3) 0.0249(2) 0.45900(15) 0.0436(8) Uani 1 1 d . . .
C1 C 0.5021(4) 0.1546(3) 0.3298(2) 0.0578(12) Uani 1 1 d . . .
H1 H 0.5084 0.2088 0.3461 0.069 Uiso 1 1 calc R . .
C2 C 0.3974(4) 0.1292(4) 0.3018(3) 0.0744(16) Uani 1 1 d . . .
H2 H 0.3324 0.1646 0.3002 0.089 Uiso 1 1 calc R . .
C3 C 0.3881(5) 0.0525(4) 0.2761(3) 0.0826(18) Uani 1 1 d . . .
H3 H 0.3170 0.0337 0.2559 0.099 Uiso 1 1 calc R . .
C4 C 0.4848(5) 0.0026(4) 0.2802(2) 0.0707(15) Uani 1 1 d . . .
H4 H 0.4806 -0.0508 0.2622 0.085 Uiso 1 1 calc R . .
C5 C 0.5877(4) 0.0306(3) 0.31062(19) 0.0504(11) Uani 1 1 d . . .
C6 C 0.6920(4) -0.0234(3) 0.3216(2) 0.0568(12) Uani 1 1 d . . .
H6A H 0.6835 -0.0578 0.3604 0.068 Uiso 1 1 calc R . .
H6B H 0.6969 -0.0600 0.2839 0.068 Uiso 1 1 calc R . .
C7 C 0.8381(4) 0.0513(3) 0.2680(2) 0.0565(12) Uani 1 1 d . . .
H7A H 0.7702 0.0677 0.2392 0.068 Uiso 1 1 calc R . .
H7B H 0.8767 0.0054 0.2472 0.068 Uiso 1 1 calc R . .
C8 C 0.9198(4) 0.1217(3) 0.27676(19) 0.0510(12) Uani 1 1 d . . .
C9 C 1.0233(4) 0.1212(3) 0.2476(2) 0.0601(13) Uani 1 1 d . . .
H9 H 1.0453 0.0750 0.2236 0.072 Uiso 1 1 calc R . .
C10 C 1.0934(4) 0.1883(4) 0.2540(2) 0.0642(14) Uani 1 1 d . . .
H10 H 1.1659 0.1883 0.2355 0.077 Uiso 1 1 calc R . .
C11 C 1.0588(4) 0.2558(3) 0.2871(2) 0.0582(12) Uani 1 1 d . . .
H11 H 1.1060 0.3032 0.2909 0.070 Uiso 1 1 calc R . .
C12 C 0.9530(4) 0.2535(3) 0.31513(19) 0.0468(11) Uani 1 1 d . . .
C13 C 0.9101(4) 0.3286(3) 0.3463(2) 0.0538(12) Uani 1 1 d . . .
C14 C 0.7935(4) 0.3466(3) 0.3423(2) 0.0578(12) Uani 1 1 d . . .
H14 H 0.7400 0.3099 0.3209 0.069 Uiso 1 1 calc R . .
C15 C 0.7537(6) 0.4188(4) 0.3695(2) 0.0758(17) Uani 1 1 d . . .
H15 H 0.6735 0.4308 0.3667 0.091 Uiso 1 1 calc R . .
C16 C 0.8307(8) 0.4718(4) 0.4000(3) 0.093(2) Uani 1 1 d . . .
H16 H 0.8038 0.5205 0.4187 0.111 Uiso 1 1 calc R . .
C17 C 0.9470(7) 0.4549(4) 0.4036(3) 0.092(2) Uani 1 1 d . . .
H17 H 0.9998 0.4924 0.4245 0.111 Uiso 1 1 calc R . .
C18 C 0.9878(5) 0.3842(3) 0.3771(2) 0.0711(15) Uani 1 1 d . . .
H18 H 1.0683 0.3732 0.3798 0.085 Uiso 1 1 calc R . .
C19 C 0.8898(4) -0.0230(3) 0.3677(2) 0.0544(12) Uani 1 1 d . . .
H19A H 0.9656 0.0038 0.3645 0.065 Uiso 1 1 calc R . .
H19B H 0.8938 -0.0783 0.3488 0.065 Uiso 1 1 calc R . .
C20 C 0.8647(4) -0.0295(3) 0.4373(2) 0.0510(11) Uani 1 1 d . . .
C21 C 0.9197(4) -0.0878(3) 0.4764(3) 0.0612(13) Uani 1 1 d . . .
H21 H 0.9743 -0.1238 0.4596 0.073 Uiso 1 1 calc R . .
C22 C 0.8945(4) -0.0930(3) 0.5394(3) 0.0665(14) Uani 1 1 d . . .
H22 H 0.9306 -0.1335 0.5669 0.080 Uiso 1 1 calc R . .
C23 C 0.8159(4) -0.0391(3) 0.5637(2) 0.0606(13) Uani 1 1 d . . .
H23 H 0.7981 -0.0421 0.6077 0.073 Uiso 1 1 calc R . .
C24 C 0.7633(4) 0.0199(3) 0.5218(2) 0.0486(11) Uani 1 1 d . . .
C25 C 0.6751(4) 0.0756(3) 0.5435(2) 0.0540(12) Uani 1 1 d . . .
C26 C 0.5717(4) 0.0877(3) 0.5065(3) 0.0617(13) Uani 1 1 d . . .
H26 H 0.5599 0.0617 0.4654 0.074 Uiso 1 1 calc R . .
C27 C 0.4850(6) 0.1373(4) 0.5284(4) 0.091(2) Uani 1 1 d . . .
H27 H 0.4143 0.1451 0.5031 0.109 Uiso 1 1 calc R . .
C28 C 0.5053(8) 0.1752(4) 0.5890(4) 0.114(3) Uani 1 1 d . . .
H28 H 0.4478 0.2088 0.6057 0.136 Uiso 1 1 calc R . .
C29 C 0.6095(9) 0.1632(4) 0.6242(3) 0.112(3) Uani 1 1 d . . .
H29 H 0.6224 0.1896 0.6651 0.134 Uiso 1 1 calc R . .
C30 C 0.6942(6) 0.1154(3) 0.6032(2) 0.0824(18) Uani 1 1 d . . .
H30 H 0.7652 0.1090 0.6285 0.099 Uiso 1 1 calc R . .
C31 C 0.8287(3) 0.2585(2) 0.49390(18) 0.0361(9) Uani 1 1 d . . .
C32 C 0.7082(3) 0.2739(2) 0.47580(18) 0.0367(9) Uani 1 1 d . . .
C33 C 0.6487(3) 0.3342(3) 0.51231(19) 0.0420(10) Uani 1 1 d . . .
C34 C 0.5309(4) 0.3534(3) 0.4979(2) 0.0492(11) Uani 1 1 d . . .
H34 H 0.4879 0.3271 0.4631 0.059 Uiso 1 1 calc R . .
C35 C 0.4791(4) 0.4109(3) 0.5352(3) 0.0647(14) Uani 1 1 d . . .
H35 H 0.3993 0.4227 0.5266 0.078 Uiso 1 1 calc R . .
C36 C 0.5411(5) 0.4512(3) 0.5846(2) 0.0667(15) Uani 1 1 d . . .
H36 H 0.5042 0.4914 0.6089 0.080 Uiso 1 1 calc R . .
C37 C 0.6563(5) 0.4341(3) 0.5991(2) 0.0628(13) Uani 1 1 d . . .
H37 H 0.6993 0.4626 0.6329 0.075 Uiso 1 1 calc R . .
C38 C 0.7087(3) 0.3734(3) 0.56278(19) 0.0413(10) Uani 1 1 d . . .
C39 C 0.8820(3) 0.3020(3) 0.54567(19) 0.0399(10) Uani 1 1 d . . .
C40 C 1.0011(4) 0.2957(3) 0.5729(2) 0.0474(11) Uani 1 1 d . . .
C41 C 1.0916(4) 0.2900(3) 0.5350(3) 0.0641(14) Uani 1 1 d . . .
H41 H 1.0775 0.2884 0.4892 0.077 Uiso 1 1 calc R . .
C42 C 1.2053(4) 0.2864(4) 0.5626(3) 0.0797(17) Uani 1 1 d . . .
H42 H 1.2680 0.2839 0.5356 0.096 Uiso 1 1 calc R . .
C43 C 1.2257(5) 0.2865(4) 0.6298(3) 0.092(2) Uani 1 1 d . . .
H43 H 1.3025 0.2833 0.6488 0.111 Uiso 1 1 calc R . .
C44 C 1.1358(5) 0.2913(4) 0.6681(3) 0.0859(18) Uani 1 1 d . . .
H44 H 1.1500 0.2907 0.7139 0.103 Uiso 1 1 calc R . .
C45 C 1.0236(4) 0.2968(3) 0.6407(2) 0.0669(14) Uani 1 1 d . . .
H45 H 0.9614 0.3015 0.6679 0.080 Uiso 1 1 calc R . .
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'
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
O1 Mn1 O2 77.15(10) . . ?
O1 Mn1 N1 159.22(12) . . ?
O2 Mn1 N1 82.14(12) . . ?
O1 Mn1 N4 87.74(11) . . ?
O2 Mn1 N4 114.48(11) . . ?
N1 Mn1 N4 99.40(13) . . ?
O1 Mn1 N2 128.54(11) . . ?
O2 Mn1 N2 154.14(12) . . ?
N1 Mn1 N2 72.07(13) . . ?
N4 Mn1 N2 69.16(12) . . ?
O1 Mn1 N3 86.95(11) . . ?
O2 Mn1 N3 114.42(12) . . ?
N1 Mn1 N3 103.35(12) . . ?
N4 Mn1 N3 128.10(12) . . ?
N2 Mn1 N3 74.56(13) . . ?
O7' Cl1 O5' 105.5(14) . . ?
O7' Cl1 O4 117.5(9) . . ?
O5' Cl1 O4 115.6(12) . . ?
O5 Cl1 O4 116.0(8) . . ?
O5 Cl1 O6 120.7(12) . . ?
O4 Cl1 O6 104.5(5) . . ?
O7' Cl1 O6' 116.8(15) . . ?
O5' Cl1 O6' 100.5(10) . . ?
O4 Cl1 O6' 100.1(5) . . ?
O5 Cl1 O7 111.1(12) . . ?
O4 Cl1 O7 102.8(9) . . ?
O6 Cl1 O7 99.1(9) . . ?
C31 O1 Mn1 113.0(2) . . ?
C32 O2 Mn1 113.1(2) . . ?
C38 O3 C39 120.8(3) . . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Mn1 117.8(3) . . ?
C1 N1 Mn1 124.0(3) . . ?
C19 N2 C7 111.4(3) . . ?
C19 N2 C6 110.6(4) . . ?
C7 N2 C6 110.3(3) . . ?
C19 N2 Mn1 107.1(2) . . ?
C7 N2 Mn1 108.5(3) . . ?
C6 N2 Mn1 108.9(2) . . ?
C8 N3 C12 118.4(4) . . ?
C8 N3 Mn1 109.9(3) . . ?
C12 N3 Mn1 125.3(3) . . ?
C24 N4 C20 118.0(4) . . ?
C24 N4 Mn1 125.8(3) . . ?
C20 N4 Mn1 112.9(3) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 112.0(4) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 110.6(3) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 122.4(4) . . ?
N3 C8 C7 117.1(4) . . ?
C9 C8 C7 120.4(4) . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 121.4(4) . . ?
N3 C12 C13 119.2(4) . . ?
C11 C12 C13 119.3(4) . . ?
C14 C13 C18 119.0(5) . . ?
C14 C13 C12 120.5(4) . . ?
C18 C13 C12 120.5(5) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 119.7(6) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
N2 C19 C20 110.6(3) . . ?
N2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C21 123.2(4) . . ?
N4 C20 C19 116.8(4) . . ?
C21 C20 C19 120.0(4) . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 121.1(4) . . ?
N4 C24 C25 117.5(4) . . ?
C23 C24 C25 121.3(4) . . ?
C26 C25 C30 119.6(5) . . ?
C26 C25 C24 121.0(4) . . ?
C30 C25 C24 119.4(5) . . ?
C25 C26 C27 121.3(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.0(7) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 122.9(7) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C25 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
O1 C31 C39 124.4(3) . . ?
O1 C31 C32 117.1(3) . . ?
C39 C31 C32 118.5(3) . . ?
O2 C32 C31 119.2(3) . . ?
O2 C32 C33 122.4(4) . . ?
C31 C32 C33 118.3(4) . . ?
C38 C33 C34 119.1(4) . . ?
C38 C33 C32 118.7(4) . . ?
C34 C33 C32 122.2(4) . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 118.5(5) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
O3 C38 C33 122.6(4) . . ?
O3 C38 C37 116.0(4) . . ?
C33 C38 C37 121.3(4) . . ?
O3 C39 C31 121.1(3) . . ?
O3 C39 C40 110.9(3) . . ?
C31 C39 C40 128.0(4) . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 C39 122.3(4) . . ?
C45 C40 C39 119.0(4) . . ?
C40 C41 C42 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
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 O1 2.121(3) . ?
Mn1 O2 2.143(3) . ?
Mn1 N1 2.284(4) . ?
Mn1 N4 2.338(3) . ?
Mn1 N2 2.340(3) . ?
Mn1 N3 2.390(3) . ?
Cl1 O7' 1.282(14) . ?
Cl1 O5' 1.355(17) . ?
Cl1 O5 1.358(16) . ?
Cl1 O4 1.413(4) . ?
Cl1 O6 1.452(10) . ?
Cl1 O6' 1.462(12) . ?
Cl1 O7 1.500(16) . ?
O1 C31 1.313(4) . ?
O2 C32 1.262(5) . ?
O3 C38 1.351(5) . ?
O3 C39 1.383(5) . ?
N1 C5 1.341(6) . ?
N1 C1 1.352(6) . ?
N2 C19 1.466(6) . ?
N2 C7 1.475(5) . ?
N2 C6 1.480(5) . ?
N3 C8 1.349(5) . ?
N3 C12 1.354(6) . ?
N4 C24 1.353(5) . ?
N4 C20 1.355(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.504(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.496(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(6) . ?
C9 C10 1.368(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.491(6) . ?
C13 C14 1.383(6) . ?
C13 C18 1.401(7) . ?
C14 C15 1.401(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.492(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.377(6) . ?
C21 C22 1.358(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.467(6) . ?
C25 C26 1.389(7) . ?
C25 C30 1.399(7) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C39 1.392(5) . ?
C31 C32 1.444(5) . ?
C32 C33 1.449(5) . ?
C33 C38 1.371(6) . ?
C33 C34 1.414(6) . ?
C34 C35 1.382(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(6) . ?
C37 H37 0.9500 . ?
C39 C40 1.459(6) . ?
C40 C41 1.359(6) . ?
C40 C45 1.407(6) . ?
C41 C42 1.401(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.358(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 O1 C31 5.8(2) . . . . ?
N1 Mn1 O1 C31 0.9(5) . . . . ?
N4 Mn1 O1 C31 -110.0(2) . . . . ?
N2 Mn1 O1 C31 -170.9(2) . . . . ?
N3 Mn1 O1 C31 121.7(2) . . . . ?
O1 Mn1 O2 C32 -5.8(2) . . . . ?
N1 Mn1 O2 C32 172.4(3) . . . . ?
N4 Mn1 O2 C32 75.6(3) . . . . ?
N2 Mn1 O2 C32 168.1(3) . . . . ?
N3 Mn1 O2 C32 -86.4(3) . . . . ?
O1 Mn1 N1 C5 -155.6(3) . . . . ?
O2 Mn1 N1 C5 -160.4(3) . . . . ?
N4 Mn1 N1 C5 -46.8(3) . . . . ?
N2 Mn1 N1 C5 17.6(3) . . . . ?
N3 Mn1 N1 C5 86.3(3) . . . . ?
O1 Mn1 N1 C1 18.1(6) . . . . ?
O2 Mn1 N1 C1 13.3(3) . . . . ?
N4 Mn1 N1 C1 126.9(3) . . . . ?
N2 Mn1 N1 C1 -168.7(4) . . . . ?
N3 Mn1 N1 C1 -100.1(3) . . . . ?
O1 Mn1 N2 C19 28.0(3) . . . . ?
O2 Mn1 N2 C19 -144.5(3) . . . . ?
N1 Mn1 N2 C19 -148.9(3) . . . . ?
N4 Mn1 N2 C19 -41.1(3) . . . . ?
N3 Mn1 N2 C19 101.1(3) . . . . ?
O1 Mn1 N2 C7 -92.3(3) . . . . ?
O2 Mn1 N2 C7 95.2(4) . . . . ?
N1 Mn1 N2 C7 90.7(3) . . . . ?
N4 Mn1 N2 C7 -161.4(3) . . . . ?
N3 Mn1 N2 C7 -19.2(3) . . . . ?
O1 Mn1 N2 C6 147.6(3) . . . . ?
O2 Mn1 N2 C6 -24.8(5) . . . . ?
N1 Mn1 N2 C6 -29.3(3) . . . . ?
N4 Mn1 N2 C6 78.6(3) . . . . ?
N3 Mn1 N2 C6 -139.2(3) . . . . ?
O1 Mn1 N3 C8 125.4(3) . . . . ?
O2 Mn1 N3 C8 -160.2(3) . . . . ?
N1 Mn1 N3 C8 -72.9(3) . . . . ?
N4 Mn1 N3 C8 40.6(3) . . . . ?
N2 Mn1 N3 C8 -6.1(3) . . . . ?
O1 Mn1 N3 C12 -25.8(3) . . . . ?
O2 Mn1 N3 C12 48.6(4) . . . . ?
N1 Mn1 N3 C12 135.9(3) . . . . ?
N4 Mn1 N3 C12 -110.6(3) . . . . ?
N2 Mn1 N3 C12 -157.3(3) . . . . ?
O1 Mn1 N4 C24 59.5(3) . . . . ?
O2 Mn1 N4 C24 -15.3(4) . . . . ?
N1 Mn1 N4 C24 -100.9(3) . . . . ?
N2 Mn1 N4 C24 -167.5(4) . . . . ?
N3 Mn1 N4 C24 143.8(3) . . . . ?
O1 Mn1 N4 C20 -99.6(3) . . . . ?
O2 Mn1 N4 C20 -174.4(3) . . . . ?
N1 Mn1 N4 C20 100.0(3) . . . . ?
N2 Mn1 N4 C20 33.4(3) . . . . ?
N3 Mn1 N4 C20 -15.3(3) . . . . ?
C5 N1 C1 C2 1.8(7) . . . . ?
Mn1 N1 C1 C2 -171.9(4) . . . . ?
N1 C1 C2 C3 -2.3(8) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
Mn1 N1 C5 C4 174.1(3) . . . . ?
C1 N1 C5 C6 -176.0(4) . . . . ?
Mn1 N1 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C3 C4 C5 C6 174.5(5) . . . . ?
C19 N2 C6 C5 156.1(3) . . . . ?
C7 N2 C6 C5 -80.3(4) . . . . ?
Mn1 N2 C6 C5 38.6(4) . . . . ?
N1 C5 C6 N2 -25.6(5) . . . . ?
C4 C5 C6 N2 158.4(4) . . . . ?
C19 N2 C7 C8 -76.6(5) . . . . ?
C6 N2 C7 C8 160.3(4) . . . . ?
Mn1 N2 C7 C8 41.1(4) . . . . ?
C12 N3 C8 C9 2.4(6) . . . . ?
Mn1 N3 C8 C9 -151.1(4) . . . . ?
C12 N3 C8 C7 -174.4(4) . . . . ?
Mn1 N3 C8 C7 32.1(4) . . . . ?
N2 C7 C8 N3 -51.9(5) . . . . ?
N2 C7 C8 C9 131.3(4) . . . . ?
N3 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C10 176.8(4) . . . . ?
C8 C9 C10 C11 -2.1(7) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C8 N3 C12 C11 -2.9(6) . . . . ?
Mn1 N3 C12 C11 146.1(3) . . . . ?
C8 N3 C12 C13 173.0(4) . . . . ?
Mn1 N3 C12 C13 -38.0(5) . . . . ?
C10 C11 C12 N3 1.0(6) . . . . ?
C10 C11 C12 C13 -174.9(4) . . . . ?
N3 C12 C13 C14 -31.9(6) . . . . ?
C11 C12 C13 C14 144.1(4) . . . . ?
N3 C12 C13 C18 151.5(4) . . . . ?
C11 C12 C13 C18 -32.5(6) . . . . ?
C18 C13 C14 C15 -1.0(6) . . . . ?
C12 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 -0.6(9) . . . . ?
C16 C17 C18 C13 -0.2(8) . . . . ?
C14 C13 C18 C17 0.9(7) . . . . ?
C12 C13 C18 C17 177.5(4) . . . . ?
C7 N2 C19 C20 164.1(4) . . . . ?
C6 N2 C19 C20 -72.9(5) . . . . ?
Mn1 N2 C19 C20 45.6(4) . . . . ?
C24 N4 C20 C21 -1.9(7) . . . . ?
Mn1 N4 C20 C21 159.0(4) . . . . ?
C24 N4 C20 C19 179.4(4) . . . . ?
Mn1 N4 C20 C19 -19.8(5) . . . . ?
N2 C19 C20 N4 -18.0(6) . . . . ?
N2 C19 C20 C21 163.2(4) . . . . ?
N4 C20 C21 C22 1.9(7) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C20 N4 C24 C23 1.1(6) . . . . ?
Mn1 N4 C24 C23 -157.1(3) . . . . ?
C20 N4 C24 C25 -176.1(4) . . . . ?
Mn1 N4 C24 C25 25.8(5) . . . . ?
C22 C23 C24 N4 -0.4(7) . . . . ?
C22 C23 C24 C25 176.7(4) . . . . ?
N4 C24 C25 C26 45.4(6) . . . . ?
C23 C24 C25 C26 -131.8(5) . . . . ?
N4 C24 C25 C30 -136.3(5) . . . . ?
C23 C24 C25 C30 46.5(6) . . . . ?
C30 C25 C26 C27 -1.7(7) . . . . ?
C24 C25 C26 C27 176.6(4) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C29 0.7(9) . . . . ?
C27 C28 C29 C30 -0.5(10) . . . . ?
C28 C29 C30 C25 -0.8(10) . . . . ?
C26 C25 C30 C29 1.9(8) . . . . ?
C24 C25 C30 C29 -176.5(5) . . . . ?
Mn1 O1 C31 C39 173.3(3) . . . . ?
Mn1 O1 C31 C32 -5.1(4) . . . . ?
Mn1 O2 C32 C31 5.1(4) . . . . ?
Mn1 O2 C32 C33 -173.6(3) . . . . ?
O1 C31 C32 O2 0.0(5) . . . . ?
C39 C31 C32 O2 -178.6(3) . . . . ?
O1 C31 C32 C33 178.8(3) . . . . ?
C39 C31 C32 C33 0.2(5) . . . . ?
O2 C32 C33 C38 178.1(4) . . . . ?
C31 C32 C33 C38 -0.7(6) . . . . ?
O2 C32 C33 C34 -1.3(6) . . . . ?
C31 C32 C33 C34 179.9(4) . . . . ?
C38 C33 C34 C35 -0.2(6) . . . . ?
C32 C33 C34 C35 179.2(4) . . . . ?
C33 C34 C35 C36 2.0(7) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
C35 C36 C37 C38 -0.8(8) . . . . ?
C39 O3 C38 C33 0.2(6) . . . . ?
C39 O3 C38 C37 -177.9(4) . . . . ?
C34 C33 C38 O3 180.0(4) . . . . ?
C32 C33 C38 O3 0.5(6) . . . . ?
C34 C33 C38 C37 -2.1(6) . . . . ?
C32 C33 C38 C37 178.5(4) . . . . ?
C36 C37 C38 O3 -179.3(4) . . . . ?
C36 C37 C38 C33 2.6(7) . . . . ?
C38 O3 C39 C31 -0.7(6) . . . . ?
C38 O3 C39 C40 -179.4(3) . . . . ?
O1 C31 C39 O3 -178.0(3) . . . . ?
C32 C31 C39 O3 0.4(6) . . . . ?
O1 C31 C39 C40 0.5(7) . . . . ?
C32 C31 C39 C40 179.0(4) . . . . ?
O3 C39 C40 C41 -138.5(4) . . . . ?
C31 C39 C40 C41 42.8(7) . . . . ?
O3 C39 C40 C45 40.5(5) . . . . ?
C31 C39 C40 C45 -138.2(5) . . . . ?
C45 C40 C41 C42 -0.9(8) . . . . ?
C39 C40 C41 C42 178.1(5) . . . . ?
C40 C41 C42 C43 1.7(8) . . . . ?
C41 C42 C43 C44 -0.9(9) . . . . ?
C42 C43 C44 C45 -0.7(10) . . . . ?
C43 C44 C45 C40 1.5(9) . . . . ?
C41 C40 C45 C44 -0.7(8) . . . . ?
C39 C40 C45 C44 -179.8(5) . . . . ?
