#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:22:20 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/27/7232777.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_7232777
loop_
_publ_author_name
'Cheng, Lin'
'Xue, Chong-Yu'
'Wang, Ying'
'Yang, Dan-Dan'
'Zhang, Ying-Xin'
'Gao, Yi-Xuan'
'Day, Gregory S.'
_publ_section_title
;
 Solvent-induced SC--SC transformation within the ZnII--triazole system: a
 promising MnO4− selective luminescent probe
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              3390
_journal_paper_doi               10.1039/C9CE00312F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C28.5 H28.5 Cl2 Mn N11.5 O1.5'
_chemical_formula_weight         681.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-11 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.986(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5353(15)
_cell_length_b                   15.4936(15)
_cell_length_c                   21.554(2)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.46
_cell_volume                     6143.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15616
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+15.2604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3770
_reflns_number_total             5405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00312f2.cif
_cod_data_source_block           N130124B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232773--7232779.cif.
;
_cod_original_formula_sum        'C28.50 H28.50 Cl2 Mn N11.50 O1.50'
_cod_database_code               7232777
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.33467(3) 0.46576(3) 0.32339(3) 0.03236(19) Uani 1 1 d . . . . .
Cl1 Cl 0.20259(6) 0.49331(8) 0.32164(7) 0.0607(4) Uani 1 1 d . . . . .
Cl2 Cl 0.46993(5) 0.44848(6) 0.33278(5) 0.0414(3) Uani 1 1 d . . . . .
O1 O 0.35407(19) 0.5376(2) 0.41416(14) 0.0567(9) Uani 1 1 d . . . . .
N1 N 0.43014(18) 0.1409(2) -0.05491(15) 0.0379(8) Uani 1 1 d . . . . .
N2 N 0.33147(17) 0.3151(2) 0.14821(15) 0.0354(8) Uani 1 1 d . . . . .
N3 N 0.2588(2) 0.3204(3) 0.15200(18) 0.0579(11) Uani 1 1 d . . . . .
N4 N 0.32181(18) 0.3874(2) 0.23350(15) 0.0378(8) Uani 1 1 d . . . . .
N5 N 0.60557(18) 0.3200(2) -0.20757(15) 0.0389(8) Uani 1 1 d . . . . .
N6 N 0.6620(2) 0.2793(2) -0.2306(2) 0.0667(13) Uani 1 1 d . . . . .
N7 N 0.65229(18) 0.4160(2) -0.26525(15) 0.0394(8) Uani 1 1 d . . . . .
N8 N 0.33601(18) -0.2011(2) -0.10085(16) 0.0418(9) Uani 1 1 d . . . . .
N9 N 0.2814(2) -0.2315(2) -0.0691(2) 0.0639(12) Uani 1 1 d . . . . .
N10 N 0.32208(18) -0.3360(2) -0.12840(16) 0.0415(8) Uani 1 1 d . . . . .
N11 N 0.3572(2) 0.4815(2) 0.51186(17) 0.0511(10) Uani 1 1 d . . . . .
C1 C 0.4059(2) 0.1854(2) -0.00357(18) 0.0346(9) Uani 1 1 d . . . . .
C2 C 0.4508(2) 0.2423(3) 0.03223(19) 0.0420(10) Uani 1 1 d . . . . .
H2 H 0.4981 0.2508 0.0230 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4269(2) 0.2868(3) 0.08161(19) 0.0432(10) Uani 1 1 d . . . . .
H3 H 0.4570 0.3267 0.1042 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3578(2) 0.2713(2) 0.09683(17) 0.0355(9) Uani 1 1 d . . . . .
C5 C 0.3124(2) 0.2141(3) 0.0620(2) 0.0481(11) Uani 1 1 d . . . . .
H5 H 0.2661 0.2029 0.0726 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3365(2) 0.1735(3) 0.0114(2) 0.0455(11) Uani 1 1 d . . . . .
H6 H 0.3049 0.1372 -0.0133 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2566(3) 0.3637(3) 0.2039(2) 0.0527(12) Uani 1 1 d . . . . .
H7 H 0.2132 0.3771 0.2192 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3678(2) 0.3550(3) 0.19748(18) 0.0389(10) Uani 1 1 d . . . . .
H8 H 0.4182 0.3594 0.2052 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4727(2) 0.1857(2) -0.09513(17) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.4593(2) 0.2714(2) -0.11070(18) 0.0386(10) Uani 1 1 d . . . . .
H10 H 0.4203 0.2995 -0.0962 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5028(2) 0.3160(3) -0.14742(18) 0.0382(10) Uani 1 1 d . . . . .
H11 H 0.4934 0.3737 -0.1571 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5603(2) 0.2743(2) -0.16964(17) 0.0349(9) Uani 1 1 d . . . . .
C13 C 0.5741(2) 0.1883(2) -0.15558(18) 0.0359(9) Uani 1 1 d . . . . .
H13 H 0.6123 0.1599 -0.1711 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5308(2) 0.1451(2) -0.11865(18) 0.0364(9) Uani 1 1 d . . . . .
H14 H 0.5405 0.0874 -0.1090 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6883(3) 0.3403(3) -0.2641(2) 0.0635(15) Uani 1 1 d . . . . .
H15 H 0.7285 0.3317 -0.2853 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6008(2) 0.4006(2) -0.22902(18) 0.0359(9) Uani 1 1 d . . . . .
H16 H 0.5662 0.4406 -0.2199 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4076(2) 0.0548(2) -0.06751(18) 0.0331(9) Uani 1 1 d . . . . .
C18 C 0.3890(2) 0.0261(3) -0.12814(19) 0.0424(10) Uani 1 1 d . . . . .
H18 H 0.3917 0.0637 -0.1614 0.051 Uiso 1 1 calc R U . . .
C19 C 0.3660(2) -0.0589(3) -0.1398(2) 0.0442(11) Uani 1 1 d . . . . .
H19 H 0.3538 -0.0780 -0.1807 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3616(2) -0.1142(2) -0.09063(19) 0.0397(10) Uani 1 1 d . . . . .
C21 C 0.3797(2) -0.0863(3) -0.0300(2) 0.0465(11) Uani 1 1 d . . . . .
H21 H 0.3763 -0.1239 0.0032 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4028(2) -0.0026(3) -0.01848(19) 0.0438(11) Uani 1 1 d . . . . .
H22 H 0.4153 0.0158 0.0225 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2751(3) -0.3121(3) -0.0889(2) 0.0562(13) Uani 1 1 d . . . . .
H23 H 0.2406 -0.3497 -0.0763 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3592(2) -0.2647(3) -0.1347(2) 0.0433(10) Uani 1 1 d . . . . .
H24 H 0.3966 -0.2595 -0.1595 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3314(3) 0.5288(3) 0.4644(2) 0.0597(13) Uani 1 1 d . . . . .
H25 H 0.2898 0.5602 0.4696 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4207(4) 0.4281(6) 0.5081(3) 0.121(3) Uani 1 1 d . . . . .
H26A H 0.4342 0.4306 0.4665 0.182 Uiso 1 1 calc R U . . .
H26B H 0.4099 0.3695 0.5181 0.182 Uiso 1 1 calc R U . . .
H26C H 0.4602 0.4488 0.5372 0.182 Uiso 1 1 calc R U . . .
C27 C 0.3257(4) 0.4763(4) 0.5696(3) 0.0848(19) Uani 1 1 d . . . . .
H27A H 0.2849 0.5147 0.5680 0.127 Uiso 1 1 calc R U . . .
H27B H 0.3614 0.4924 0.6037 0.127 Uiso 1 1 calc R U . . .
H27C H 0.3099 0.4182 0.5757 0.127 Uiso 1 1 calc R U . . .
N12 N 0.4755(6) 0.1403(5) 0.2259(5) 0.111(3) Uani 0.5 1 d D U P A -1
O2 O 0.5090(15) 0.0023(5) 0.2558(12) 0.124(5) Uani 0.5 1 d D U P A -1
C28 C 0.5038(6) 0.0828(4) 0.2650(3) 0.037(2) Uani 0.5 1 d D U P A -1
H28 H 0.5226 0.1028 0.3043 0.044 Uiso 0.5 1 calc R U P A -1
C29 C 0.4538(8) 0.1105(8) 0.1634(4) 0.112(5) Uani 0.5 1 d D U P A -1
H29A H 0.4883 0.0688 0.1522 0.169 Uiso 0.5 1 calc R U P A -1
H29B H 0.4521 0.1584 0.1350 0.169 Uiso 0.5 1 calc R U P A -1
H29C H 0.4066 0.0843 0.1610 0.169 Uiso 0.5 1 calc R U P A -1
C30 C 0.5053(10) 0.2286(5) 0.2318(5) 0.098(5) Uani 0.5 1 d D U P A -1
H30A H 0.4739 0.2643 0.2532 0.147 Uiso 0.5 1 calc R U P A -1
H30B H 0.5085 0.2518 0.1909 0.147 Uiso 0.5 1 calc R U P A -1
H30C H 0.5528 0.2272 0.2551 0.147 Uiso 0.5 1 calc R U P A -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'
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
O1 Mn1 N7 93.72(12) . 5_665
O1 Mn1 N4 176.11(12) . .
N7 Mn1 N4 88.13(12) 5_665 .
O1 Mn1 N10 93.14(12) . 6_556
N7 Mn1 N10 172.99(12) 5_665 6_556
N4 Mn1 N10 84.94(12) . 6_556
O1 Mn1 Cl1 88.92(9) . .
N7 Mn1 Cl1 91.38(9) 5_665 .
N4 Mn1 Cl1 94.47(9) . .
N10 Mn1 Cl1 90.18(9) 6_556 .
O1 Mn1 Cl2 85.98(9) . .
N7 Mn1 Cl2 87.58(9) 5_665 .
N4 Mn1 Cl2 90.68(9) . .
N10 Mn1 Cl2 91.47(9) 6_556 .
Cl1 Mn1 Cl2 174.71(5) . .
C25 O1 Mn1 133.2(3) . .
C17 N1 C1 119.5(3) . .
C17 N1 C9 121.1(3) . .
C1 N1 C9 119.3(3) . .
C8 N2 N3 109.3(3) . .
C8 N2 C4 130.2(3) . .
N3 N2 C4 120.5(3) . .
C7 N3 N2 102.4(4) . .
C8 N4 C7 103.0(3) . .
C8 N4 Mn1 134.1(3) . .
C7 N4 Mn1 123.0(3) . .
C16 N5 N6 109.2(3) . .
C16 N5 C12 130.2(3) . .
N6 N5 C12 120.5(3) . .
C15 N6 N5 102.6(3) . .
C16 N7 C15 102.9(3) . .
C16 N7 Mn1 127.5(3) . 5_665
C15 N7 Mn1 129.2(3) . 5_665
C24 N8 N9 109.1(3) . .
C24 N8 C20 131.1(3) . .
N9 N8 C20 119.7(3) . .
C23 N9 N8 101.8(3) . .
C24 N10 C23 102.8(3) . .
C24 N10 Mn1 127.4(3) . 6
C23 N10 Mn1 129.8(3) . 6
C25 N11 C27 124.3(4) . .
C25 N11 C26 120.0(4) . .
C27 N11 C26 115.7(5) . .
C6 C1 C2 118.1(4) . .
C6 C1 N1 120.7(3) . .
C2 C1 N1 121.2(4) . .
C1 C2 C3 121.2(4) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 119.3(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 120.3(4) . .
C5 C4 N2 118.8(4) . .
C3 C4 N2 120.9(3) . .
C4 C5 C6 119.3(4) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C1 C6 C5 121.7(4) . .
C1 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
N3 C7 N4 115.2(4) . .
N3 C7 H7 122.4 . .
N4 C7 H7 122.4 . .
N4 C8 N2 110.0(4) . .
N4 C8 H8 125.0 . .
N2 C8 H8 125.0 . .
C10 C9 C14 117.9(3) . .
C10 C9 N1 121.3(3) . .
C14 C9 N1 120.8(3) . .
C11 C10 C9 121.2(4) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C10 119.6(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 120.3(3) . .
C11 C12 N5 119.9(3) . .
C13 C12 N5 119.9(3) . .
C14 C13 C12 119.5(4) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C9 121.6(3) . .
C13 C14 H14 119.2 . .
C9 C14 H14 119.2 . .
N6 C15 N7 114.7(4) . .
N6 C15 H15 122.6 . .
N7 C15 H15 122.6 . .
N7 C16 N5 110.6(3) . .
N7 C16 H16 124.7 . .
N5 C16 H16 124.7 . .
C18 C17 C22 118.7(3) . .
C18 C17 N1 121.3(3) . .
C22 C17 N1 120.1(3) . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 119.6(4) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 120.4(4) . .
C19 C20 N8 121.0(4) . .
C21 C20 N8 118.5(4) . .
C20 C21 C22 119.9(4) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C17 120.8(4) . .
C21 C22 H22 119.6 . .
C17 C22 H22 119.6 . .
N9 C23 N10 115.3(4) . .
N9 C23 H23 122.4 . .
N10 C23 H23 122.4 . .
N10 C24 N8 111.0(4) . .
N10 C24 H24 124.5 . .
N8 C24 H24 124.5 . .
O1 C25 N11 129.0(5) . .
O1 C25 H25 115.5 . .
N11 C25 H25 115.5 . .
N11 C26 H26A 109.5 . .
N11 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N11 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N11 C27 H27A 109.5 . .
N11 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N11 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 N12 C29 115.8(7) . .
C28 N12 C30 117.7(8) . .
C29 N12 C30 116.0(8) . .
O2 C28 N12 127.5(11) . .
O2 C28 H28 116.2 . .
N12 C28 H28 116.2 . .
N12 C29 H29A 109.5 . .
N12 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N12 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N12 C30 H30A 109.5 . .
N12 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N12 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.242(3) .
Mn1 N7 2.249(3) 5_665
Mn1 N4 2.274(3) .
Mn1 N10 2.289(3) 6_556
Mn1 Cl1 2.4808(13) .
Mn1 Cl2 2.5049(12) .
O1 C25 1.216(5) .
N1 C17 1.414(5) .
N1 C1 1.422(5) .
N1 C9 1.422(5) .
N2 C8 1.338(5) .
N2 N3 1.362(5) .
N2 C4 1.434(5) .
N3 C7 1.308(5) .
N4 C8 1.320(5) .
N4 C7 1.347(5) .
N5 C16 1.331(5) .
N5 N6 1.366(5) .
N5 C12 1.429(5) .
N6 C15 1.318(5) .
N7 C16 1.326(5) .
N7 C15 1.349(5) .
N7 Mn1 2.249(3) 5_665
N8 C24 1.328(5) .
N8 N9 1.372(5) .
N8 C20 1.436(5) .
N9 C23 1.321(5) .
N10 C24 1.317(5) .
N10 C23 1.342(5) .
N10 Mn1 2.289(3) 6
N11 C25 1.302(6) .
N11 C27 1.440(6) .
N11 C26 1.450(7) .
C1 C6 1.377(5) .
C1 C2 1.382(5) .
C2 C3 1.386(5) .
C2 H2 0.9300 .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C5 C6 1.380(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.385(5) .
C9 C14 1.395(5) .
C10 C11 1.381(5) .
C10 H10 0.9300 .
C11 C12 1.381(5) .
C11 H11 0.9300 .
C12 C13 1.384(5) .
C13 C14 1.370(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.384(5) .
C17 C22 1.392(5) .
C18 C19 1.397(5) .
C18 H18 0.9300 .
C19 C20 1.373(6) .
C19 H19 0.9300 .
C20 C21 1.379(6) .
C21 C22 1.379(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N12 C28 1.292(7) .
N12 C29 1.436(8) .
N12 C30 1.475(8) .
O2 C28 1.268(7) .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
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
C8 N2 N3 C7 0.0(5) .
C4 N2 N3 C7 179.8(4) .
C16 N5 N6 C15 0.9(5) .
C12 N5 N6 C15 177.9(4) .
C24 N8 N9 C23 -1.9(5) .
C20 N8 N9 C23 -178.0(4) .
C17 N1 C1 C6 -37.3(6) .
C9 N1 C1 C6 138.6(4) .
C17 N1 C1 C2 143.4(4) .
C9 N1 C1 C2 -40.7(5) .
C6 C1 C2 C3 -0.4(6) .
N1 C1 C2 C3 178.8(4) .
C1 C2 C3 C4 2.7(6) .
C2 C3 C4 C5 -2.0(6) .
C2 C3 C4 N2 179.0(4) .
C8 N2 C4 C5 161.0(4) .
N3 N2 C4 C5 -18.8(6) .
C8 N2 C4 C3 -20.0(6) .
N3 N2 C4 C3 160.2(4) .
C3 C4 C5 C6 -0.9(7) .
N2 C4 C5 C6 178.1(4) .
C2 C1 C6 C5 -2.6(7) .
N1 C1 C6 C5 178.1(4) .
C4 C5 C6 C1 3.3(7) .
N2 N3 C7 N4 0.6(5) .
C8 N4 C7 N3 -1.0(5) .
Mn1 N4 C7 N3 178.5(3) .
C7 N4 C8 N2 0.9(4) .
Mn1 N4 C8 N2 -178.5(3) .
N3 N2 C8 N4 -0.6(5) .
C4 N2 C8 N4 179.6(4) .
C17 N1 C9 C10 138.7(4) .
C1 N1 C9 C10 -37.2(5) .
C17 N1 C9 C14 -43.2(5) .
C1 N1 C9 C14 141.0(4) .
C14 C9 C10 C11 -1.2(6) .
N1 C9 C10 C11 177.0(4) .
C9 C10 C11 C12 0.7(6) .
C10 C11 C12 C13 0.4(6) .
C10 C11 C12 N5 -179.9(4) .
C16 N5 C12 C11 -2.9(6) .
N6 N5 C12 C11 -179.1(4) .
C16 N5 C12 C13 176.7(4) .
N6 N5 C12 C13 0.6(6) .
C11 C12 C13 C14 -1.0(6) .
N5 C12 C13 C14 179.3(4) .
C12 C13 C14 C9 0.5(6) .
C10 C9 C14 C13 0.6(6) .
N1 C9 C14 C13 -177.6(4) .
N5 N6 C15 N7 -1.2(6) .
C16 N7 C15 N6 0.9(6) .
Mn1 N7 C15 N6 -171.9(4) 5_665
C15 N7 C16 N5 -0.3(5) .
Mn1 N7 C16 N5 172.7(3) 5_665
N6 N5 C16 N7 -0.4(5) .
C12 N5 C16 N7 -177.0(4) .
C1 N1 C17 C18 139.9(4) .
C9 N1 C17 C18 -36.0(6) .
C1 N1 C17 C22 -39.2(6) .
C9 N1 C17 C22 145.0(4) .
C22 C17 C18 C19 -0.2(6) .
N1 C17 C18 C19 -179.3(4) .
C17 C18 C19 C20 0.4(7) .
C18 C19 C20 C21 -0.1(7) .
C18 C19 C20 N8 178.0(4) .
C24 N8 C20 C19 56.7(7) .
N9 N8 C20 C19 -128.3(5) .
C24 N8 C20 C21 -125.2(5) .
N9 N8 C20 C21 49.8(6) .
C19 C20 C21 C22 -0.4(7) .
N8 C20 C21 C22 -178.5(4) .
C20 C21 C22 C17 0.5(7) .
C18 C17 C22 C21 -0.2(6) .
N1 C17 C22 C21 178.8(4) .
N8 N9 C23 N10 2.1(6) .
C24 N10 C23 N9 -1.4(6) .
Mn1 N10 C23 N9 -179.7(3) 6
C23 N10 C24 N8 0.0(5) .
Mn1 N10 C24 N8 178.4(3) 6
N9 N8 C24 N10 1.3(5) .
C20 N8 C24 N10 176.7(4) .
Mn1 O1 C25 N11 88.0(7) .
C27 N11 C25 O1 179.7(5) .
C26 N11 C25 O1 -1.7(9) .
C29 N12 C28 O2 -7(2) .
C30 N12 C28 O2 -150(2) .
