#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:52:17 +0200 (mar 06 de oct de 2020) $
#$Revision: 257543 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/52/7705260.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_7705260
loop_
_publ_author_name
'Xu, Bo-Wei'
'Niu, Ru-Jie'
'Liu, Quan'
'Yang, Jun-Yi'
'Zhang, Wen-Hua'
'Young, David J.'
_publ_section_title
;
 Similarities and differences between Mn(II) and Zn(II) coordination
 polymers supported by porphyrin-based ligands: synthesis, structures and
 nonlinear optical properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12622
_journal_page_last               12631
_journal_paper_doi               10.1039/d0dt02450c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H32 Mn N8 [+ solvent]'
_chemical_formula_sum            'C44 H32 Mn N8'
_chemical_formula_weight         727.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.861(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.541(2)
_cell_length_b                   9.6191(8)
_cell_length_c                   14.6584(10)
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      3.11
_cell_volume                     4424.1(6)
_computing_cell_refinement       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.1820
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32935
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.520
_diffrn_reflns_theta_min         3.072
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         11137
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6078
_reflns_number_total             11137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02450c2.cif
_cod_data_source_block           MN-TMPP
_cod_depositor_comments
'Adding full bibliography for 7705260--7705263.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7705260
_publcif_datablock.id            {ac8c9d45-bf97-42c8-83e8-833743456a5b}
_shelx_shelxl_version_number     2016/6
_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   0.967
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_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 0.26192(3) 1.00050(12) -0.24178(5) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.29062(15) 0.8770(5) -0.1320(3) 0.0204(12) Uani 1 1 d . . . . .
N2 N 0.20509(13) 0.9852(7) -0.1758(3) 0.0199(11) Uani 1 1 d . . . . .
N3 N 0.22202(14) 1.0230(6) -0.3662(3) 0.0216(13) Uani 1 1 d . . . . .
N4 N 0.30721(15) 0.9172(6) -0.3232(3) 0.0234(12) Uani 1 1 d . . . . .
N5 N 0.3091(2) 0.9430(6) -0.7126(4) 0.0378(17) Uani 1 1 d . . . . .
N6 N 0.4791(3) 0.840(2) -0.1458(7) 0.136(6) Uani 1 1 d . . . . .
N7 N 0.21808(16) 0.7139(5) 0.1943(3) 0.0239(12) Uani 1 1 d . . . . .
N8 N 0.0518(4) 1.2643(15) -0.3541(7) 0.120(5) Uani 1 1 d . . . . .
C1 C 0.1884(2) 0.7805(8) 0.3348(4) 0.0406(19) Uani 1 1 d . . . . .
H1A H 0.167680 0.704267 0.327373 0.061 Uiso 1 1 calc R U . . .
H1B H 0.175056 0.861775 0.360406 0.061 Uiso 1 1 calc R U . . .
H1C H 0.213057 0.751422 0.376426 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2025(2) 0.8171(7) 0.2436(4) 0.0283(15) Uani 1 1 d . . . . .
C3 C 0.2003(2) 0.9493(6) 0.2107(4) 0.0318(17) Uani 1 1 d . . . . .
H3 H 0.190412 1.021179 0.247615 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2124(2) 0.9824(9) 0.1237(4) 0.0296(16) Uani 1 1 d . . . . .
H4 H 0.211369 1.075338 0.101694 0.036 Uiso 1 1 calc R U . . .
C5 C 0.22576(19) 0.8742(7) 0.0712(4) 0.0227(14) Uani 1 1 d . . . . .
C6 C 0.22859(19) 0.7423(7) 0.1100(4) 0.0218(14) Uani 1 1 d . . . . .
H6 H 0.238504 0.668246 0.074844 0.026 Uiso 1 1 calc R U . . .
C7 C 0.23585(19) 0.8982(6) -0.0250(4) 0.0222(14) Uani 1 1 d . . . . .
C8 C 0.27696(18) 0.8633(6) -0.0461(4) 0.0177(13) Uani 1 1 d . . . . .
C9 C 0.31173(19) 0.8137(7) 0.0157(4) 0.0233(15) Uani 1 1 d . . . . .
H9 H 0.311151 0.797578 0.079458 0.028 Uiso 1 1 calc R U . . .
C10 C 0.34485(19) 0.7942(7) -0.0315(4) 0.0248(15) Uani 1 1 d . . . . .
H10 H 0.371980 0.759669 -0.007775 0.030 Uiso 1 1 calc R U . . .
C11 C 0.33247(19) 0.8345(7) -0.1250(4) 0.0235(14) Uani 1 1 d . . . . .
C12 C 0.35827(19) 0.8306(7) -0.1968(4) 0.0267(15) Uani 1 1 d . . . . .
C13 C 0.4039(2) 0.7875(10) -0.1727(5) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.4357(3) 0.8840(18) -0.1693(7) 0.110(5) Uani 1 1 d . . . . .
H14 H 0.429338 0.978872 -0.182244 0.131 Uiso 1 1 calc R U . . .
C15 C 0.4547(4) 0.6074(18) -0.1392(8) 0.107(5) Uani 1 1 d . . . . .
H15 H 0.460591 0.511182 -0.130368 0.128 Uiso 1 1 calc R U . . .
C16 C 0.4825(5) 0.692(2) -0.1332(9) 0.096(4) Uani 1 1 d . U . . .
C17 C 0.5325(4) 0.658(2) -0.1115(9) 0.153(7) Uani 1 1 d . U . . .
H17A H 0.538212 0.625592 -0.048186 0.229 Uiso 1 1 calc R U . . .
H17B H 0.549109 0.742867 -0.119634 0.229 Uiso 1 1 calc R U . . .
H17C H 0.540643 0.586273 -0.153607 0.229 Uiso 1 1 calc R U . . .
C18 C 0.4147(3) 0.6550(14) -0.1590(7) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.392321 0.588324 -0.163633 0.112 Uiso 1 1 calc R U . . .
C19 C 0.34674(19) 0.8700(7) -0.2884(4) 0.0278(15) Uani 1 1 d . . . . .
C20 C 0.3737(2) 0.8680(8) -0.3601(4) 0.0374(18) Uani 1 1 d . . . . .
H20 H 0.402599 0.838756 -0.354579 0.045 Uiso 1 1 calc R U . . .
C21 C 0.35177(19) 0.9137(8) -0.4363(4) 0.0278(15) Uani 1 1 d . . . . .
H21 H 0.362112 0.924277 -0.494534 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3095(2) 0.9440(6) -0.4140(4) 0.0256(15) Uani 1 1 d . . . . .
C23 C 0.27626(18) 1.0005(9) -0.4744(3) 0.0229(12) Uani 1 1 d . . . . .
C24 C 0.28621(19) 1.0255(8) -0.5705(4) 0.0264(17) Uani 1 1 d . . . . .
C25 C 0.2868(3) 1.1586(8) -0.6028(5) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.278009 1.233957 -0.567212 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3004(3) 1.1817(8) -0.6887(5) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.302353 1.273634 -0.711545 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3107(3) 1.0734(9) -0.7389(5) 0.0344(18) Uani 1 1 d . . . . .
C28 C 0.3277(3) 1.0987(9) -0.8316(5) 0.054(2) Uani 1 1 d . . . . .
H28A H 0.349473 1.028964 -0.841174 0.081 Uiso 1 1 calc R U . . .
H28B H 0.340281 1.191761 -0.832266 0.081 Uiso 1 1 calc R U . . .
H28C H 0.304251 1.091407 -0.880614 0.081 Uiso 1 1 calc R U . . .
C29 C 0.2964(2) 0.9210(8) -0.6281(4) 0.0286(15) Uani 1 1 d . . . . .
H29 H 0.294379 0.827755 -0.607703 0.034 Uiso 1 1 calc R U . . .
C30 C 0.23533(19) 1.0306(6) -0.4516(4) 0.0227(16) Uani 1 1 d . . . . .
C31 C 0.2000(2) 1.0752(7) -0.5157(4) 0.0272(15) Uani 1 1 d . . . . .
H31 H 0.200763 1.092501 -0.579282 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1665(2) 1.0875(7) -0.4688(4) 0.0304(16) Uani 1 1 d . . . . .
H32 H 0.138478 1.112838 -0.493378 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1797(2) 1.0560(7) -0.3747(4) 0.0253(15) Uani 1 1 d . . . . .
C34 C 0.1533(2) 1.0556(7) -0.3036(4) 0.0277(16) Uani 1 1 d . . . . .
C35 C 0.1079(2) 1.0952(10) -0.3266(5) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.0762(3) 1.0010(19) -0.3441(7) 0.101(4) Uani 1 1 d . . . . .
H36 H 0.083470 0.905171 -0.342027 0.122 Uiso 1 1 calc R U . . .
C37 C 0.0348(3) 1.036(2) -0.3643(9) 0.117(6) Uani 1 1 d . . . . .
H37 H 0.013866 0.965457 -0.376898 0.141 Uiso 1 1 calc R U . . .
C38 C 0.0243(4) 1.1601(19) -0.3662(8) 0.084(4) Uani 1 1 d . U . . .
C39 C -0.0201(3) 1.219(2) -0.3851(7) 0.140(6) Uani 1 1 d . U . . .
H39A H -0.039970 1.145337 -0.406782 0.210 Uiso 1 1 calc R U . . .
H39B H -0.020247 1.291987 -0.432042 0.210 Uiso 1 1 calc R U . . .
H39C H -0.029016 1.259569 -0.328544 0.210 Uiso 1 1 calc R U . . .
C40 C 0.0952(3) 1.2264(12) -0.3303(7) 0.076(3) Uani 1 1 d . . . . .
H40 H 0.115706 1.297744 -0.316711 0.091 Uiso 1 1 calc R U . . .
C41 C 0.16508(18) 1.0179(8) -0.2113(4) 0.0218(14) Uani 1 1 d . . . . .
C42 C 0.13603(16) 1.0018(10) -0.1426(3) 0.0255(13) Uani 1 1 d . . . . .
H42 H 0.106160 1.017965 -0.150400 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1585(2) 0.9606(6) -0.0667(4) 0.0288(18) Uani 1 1 d . . . . .
H43 H 0.147777 0.943564 -0.009465 0.035 Uiso 1 1 calc R U . . .
C44 C 0.2025(2) 0.9459(6) -0.0858(4) 0.0222(15) 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'
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
N4 Mn1 N3 85.92(18) . . ?
N4 Mn1 N1 87.45(18) . . ?
N3 Mn1 N1 151.4(2) . . ?
N4 Mn1 N2 151.8(2) . . ?
N3 Mn1 N2 86.84(17) . . ?
N1 Mn1 N2 86.02(18) . . ?
N4 Mn1 N7 109.8(2) . 4 ?
N3 Mn1 N7 107.3(2) . 4 ?
N1 Mn1 N7 101.08(19) . 4 ?
N2 Mn1 N7 98.4(2) . 4 ?
C11 N1 C8 106.9(5) . . ?
C11 N1 Mn1 123.6(4) . . ?
C8 N1 Mn1 126.6(4) . . ?
C41 N2 C44 106.7(4) . . ?
C41 N2 Mn1 127.3(4) . . ?
C44 N2 Mn1 126.0(4) . . ?
C30 N3 C33 107.1(5) . . ?
C30 N3 Mn1 125.8(4) . . ?
C33 N3 Mn1 126.3(4) . . ?
C22 N4 C19 106.7(5) . . ?
C22 N4 Mn1 125.9(4) . . ?
C19 N4 Mn1 123.8(4) . . ?
C27 N5 C29 116.2(6) . . ?
C14 N6 C16 112.0(13) . . ?
C6 N7 C2 118.8(5) . . ?
C6 N7 Mn1 112.7(4) . 4_545 ?
C2 N7 Mn1 128.0(4) . 4_545 ?
C38 N8 C40 116.0(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N7 C2 C3 120.5(6) . . ?
N7 C2 C1 117.6(6) . . ?
C3 C2 C1 121.9(6) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.4(7) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C7 120.9(6) . . ?
C6 C5 C7 121.1(5) . . ?
N7 C6 C5 123.5(6) . . ?
N7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C44 C7 C8 126.6(6) . . ?
C44 C7 C5 115.9(5) . . ?
C8 C7 C5 117.4(5) . . ?
N1 C8 C7 124.0(5) . . ?
N1 C8 C9 108.6(5) . . ?
C7 C8 C9 127.3(5) . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
C9 C10 C11 107.9(5) . . ?
C9 C10 H10 126.1 . . ?
C11 C10 H10 126.1 . . ?
N1 C11 C12 125.5(5) . . ?
N1 C11 C10 108.4(5) . . ?
C12 C11 C10 126.1(6) . . ?
C11 C12 C19 126.8(6) . . ?
C11 C12 C13 116.6(5) . . ?
C19 C12 C13 116.5(5) . . ?
C18 C13 C14 118.0(10) . . ?
C18 C13 C12 121.6(9) . . ?
C14 C13 C12 120.3(9) . . ?
C13 C14 N6 119.3(14) . . ?
C13 C14 H14 120.4 . . ?
N6 C14 H14 120.4 . . ?
C16 C15 C18 116.6(17) . . ?
C16 C15 H15 121.7 . . ?
C18 C15 H15 121.7 . . ?
C15 C16 N6 128.6(15) . . ?
C15 C16 C17 124.9(17) . . ?
N6 C16 C17 106.5(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 C15 125.4(14) . . ?
C13 C18 H18 117.3 . . ?
C15 C18 H18 117.3 . . ?
N4 C19 C12 125.4(5) . . ?
N4 C19 C20 108.6(5) . . ?
C12 C19 C20 126.0(6) . . ?
C21 C20 C19 108.6(6) . . ?
C21 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
C20 C21 C22 107.0(6) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
N4 C22 C23 125.1(6) . . ?
N4 C22 C21 109.0(5) . . ?
C23 C22 C21 125.8(6) . . ?
C30 C23 C22 125.2(5) . . ?
C30 C23 C24 118.7(5) . . ?
C22 C23 C24 116.1(5) . . ?
C25 C24 C29 117.4(6) . . ?
C25 C24 C23 119.3(6) . . ?
C29 C24 C23 123.2(7) . . ?
C24 C25 C26 118.7(7) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N5 C27 C26 124.3(7) . . ?
N5 C27 C28 116.1(7) . . ?
C26 C27 C28 119.5(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C24 123.9(7) . . ?
N5 C29 H29 118.1 . . ?
C24 C29 H29 118.1 . . ?
N3 C30 C23 126.0(5) . . ?
N3 C30 C31 108.8(5) . . ?
C23 C30 C31 125.2(5) . . ?
C32 C31 C30 107.1(5) . . ?
C32 C31 H31 126.5 . . ?
C30 C31 H31 126.5 . . ?
C31 C32 C33 108.0(6) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 H32 126.0 . . ?
N3 C33 C34 125.6(5) . . ?
N3 C33 C32 108.9(5) . . ?
C34 C33 C32 125.5(6) . . ?
C33 C34 C41 126.5(6) . . ?
C33 C34 C35 117.6(5) . . ?
C41 C34 C35 115.8(5) . . ?
C40 C35 C36 114.6(10) . . ?
C40 C35 C34 122.3(8) . . ?
C36 C35 C34 123.1(10) . . ?
C37 C36 C35 123.7(17) . . ?
C37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C38 C37 C36 119.5(16) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 N8 123.9(13) . . ?
C37 C38 C39 127.4(16) . . ?
N8 C38 C39 108.7(15) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 N8 122.2(11) . . ?
C35 C40 H40 118.9 . . ?
N8 C40 H40 118.9 . . ?
N2 C41 C34 124.9(5) . . ?
N2 C41 C42 110.0(5) . . ?
C34 C41 C42 125.0(5) . . ?
C43 C42 C41 107.3(5) . . ?
C43 C42 H42 126.4 . . ?
C41 C42 H42 126.4 . . ?
C42 C43 C44 108.0(5) . . ?
C42 C43 H43 126.0 . . ?
C44 C43 H43 126.0 . . ?
N2 C44 C7 126.1(5) . . ?
N2 C44 C43 108.0(5) . . ?
C7 C44 C43 125.9(6) . . ?
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 N4 2.111(5) . ?
Mn1 N3 2.119(4) . ?
Mn1 N1 2.127(5) . ?
Mn1 N2 2.127(4) . ?
Mn1 N7 2.237(5) 4 ?
N1 C11 1.376(7) . ?
N1 C8 1.379(7) . ?
N2 C41 1.352(7) . ?
N2 C44 1.382(7) . ?
N3 C30 1.362(7) . ?
N3 C33 1.364(8) . ?
N4 C22 1.365(8) . ?
N4 C19 1.375(8) . ?
N5 C27 1.315(8) . ?
N5 C29 1.356(9) . ?
N6 C14 1.438(15) . ?
N6 C16 1.44(2) . ?
N7 C6 1.340(7) . ?
N7 C2 1.350(8) . ?
N8 C38 1.325(18) . ?
N8 C40 1.425(13) . ?
C1 C2 1.495(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.359(9) . ?
C3 C4 1.404(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 C7 1.495(8) . ?
C6 H6 0.9500 . ?
C7 C44 1.385(9) . ?
C7 C8 1.404(8) . ?
C8 C9 1.431(8) . ?
C9 C10 1.323(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.440(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(8) . ?
C12 C19 1.408(9) . ?
C12 C13 1.503(9) . ?
C13 C18 1.329(14) . ?
C13 C14 1.366(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.19(2) . ?
C15 C18 1.347(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.611(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 C20 1.418(9) . ?
C20 C21 1.326(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(9) . ?
C23 C30 1.397(8) . ?
C23 C24 1.493(7) . ?
C24 C25 1.366(10) . ?
C24 C29 1.372(9) . ?
C25 C26 1.390(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.334(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.529(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C30 C31 1.447(8) . ?
C31 C32 1.324(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.432(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(8) . ?
C34 C41 1.413(8) . ?
C34 C35 1.487(9) . ?
C35 C40 1.324(13) . ?
C35 C36 1.354(14) . ?
C36 C37 1.351(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.24(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.514(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C41 C42 1.438(7) . ?
C42 C43 1.318(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.450(9) . ?
C43 H43 0.9500 . ?
