#------------------------------------------------------------------------------
#$Date: 2023-05-17 11:54:12 +0300 (Wed, 17 May 2023) $
#$Revision: 283821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107219.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_8107219
loop_
_publ_author_name
'Huang, Guang'
'Chen, Xinyun'
_publ_section_title
;
 Crystal structure of catena-poly[qua-(\m2-2-aminoisophthalat-\k3
 O,O′:O′′)(1,10-phenanthroline-κ2
 N,N′)manganese(II)] C20H15MnN3O5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              797
_journal_page_last               799
_journal_paper_doi               10.1515/ncrs-2022-0182
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C20 H15 Mn N3 O5'
_chemical_formula_sum            'C20 H15 Mn N3 O5'
_chemical_formula_weight         432.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.322(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0223(5)
_cell_length_b                   9.3406(5)
_cell_length_c                   18.6978(10)
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    249.99(10)
_cell_measurement_theta_max      28.6800
_cell_measurement_theta_min      2.7660
_cell_volume                     1727.27(16)
_computing_cell_refinement
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_data_collection
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [3]'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014 [4])'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     62.00  88.00   1.00    5.00    --   11.90  19.00  60.00   26
  2  ω    -67.00  35.00   1.00    5.00    --   11.90 -19.00  30.00  102
  3  ω    -27.00  44.00   1.00    5.00    --   11.90  19.00  60.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0537722000
_diffrn_orient_matrix_UB_12      -0.0290789000
_diffrn_orient_matrix_UB_13      -0.0157944000
_diffrn_orient_matrix_UB_21      -0.0456266000
_diffrn_orient_matrix_UB_22      -0.0488349000
_diffrn_orient_matrix_UB_23      -0.0201515000
_diffrn_orient_matrix_UB_31      -0.0132550000
_diffrn_orient_matrix_UB_32      0.0502507000
_diffrn_orient_matrix_UB_33      -0.0287091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.059
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0342P)²+0.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             3283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0182_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107219
_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_max   0.924
_shelx_estimated_absorpt_t_min   0.855
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Mn1-H1WA \\sim Mn1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14),
 C15(H15), C16(H16)
3.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.650
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5508(3) 0.1990(3) 0.50668(14) 0.0305(6) Uani 1 1 d . . . . .
H1 H 0.609620 0.139784 0.536921 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5576(3) 0.1986(3) 0.43244(14) 0.0331(6) Uani 1 1 d . . . . .
H2 H 0.619747 0.140880 0.414140 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4717(3) 0.2840(3) 0.38763(14) 0.0328(6) Uani 1 1 d . . . . .
H3 H 0.474457 0.285050 0.338159 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3789(2) 0.3706(2) 0.41619(12) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.2835(3) 0.4619(3) 0.37257(13) 0.0316(6) Uani 1 1 d . . . . .
H5 H 0.280302 0.462893 0.322592 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1984(3) 0.5460(3) 0.40232(13) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.138875 0.605740 0.372801 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1125(3) 0.6304(3) 0.51313(14) 0.0333(6) Uani 1 1 d . . . . .
H7 H 0.055037 0.696047 0.486341 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1137(3) 0.6170(3) 0.58550(14) 0.0341(6) Uani 1 1 d . . . . .
H8 H 0.057419 0.673652 0.608681 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1998(3) 0.5179(3) 0.62471(13) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.197231 0.507279 0.673917 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2857(2) 0.4522(2) 0.52276(12) 0.0205(5) Uani 1 1 d . . . . .
C11 C 0.3794(2) 0.3646(2) 0.49119(12) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.1984(3) 0.5449(2) 0.47896(12) 0.0256(6) Uani 1 1 d . . . . .
C13 C 0.8255(2) 0.1026(2) 0.67931(12) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.7918(3) -0.0064(3) 0.62948(13) 0.0287(6) Uani 1 1 d . . . . .
H14 H 0.703141 -0.039440 0.621272 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8842(3) -0.0682(3) 0.59135(15) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.858572 -0.140961 0.558025 0.042 Uiso 1 1 calc R U . . .
C16 C 1.0159(3) -0.0184(3) 0.60432(13) 0.0297(6) Uani 1 1 d . . . . .
H16 H 1.078388 -0.056175 0.577706 0.036 Uiso 1 1 calc R U . . .
C17 C 1.0575(2) 0.0857(2) 0.65553(12) 0.0227(5) Uani 1 1 d . . . . .
C18 C 0.9632(2) 0.1485(2) 0.69585(12) 0.0205(5) Uani 1 1 d . . . . .
C19 C 1.2015(2) 0.1347(3) 0.66327(13) 0.0257(6) Uani 1 1 d . . . . .
C20 C 0.7149(2) 0.1759(3) 0.71023(13) 0.0241(5) Uani 1 1 d . . . . .
Mn1 Mn 0.42197(4) 0.26556(4) 0.65206(2) 0.02141(13) Uani 1 1 d D . . . .
N1 N 0.2854(2) 0.4379(2) 0.59504(10) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.4650(2) 0.2793(2) 0.53614(10) 0.0241(5) Uani 1 1 d . . . . .
N3 N 1.0015(2) 0.2508(2) 0.74562(11) 0.0318(5) Uani 1 1 d . . . . .
H3A H 1.084084 0.279467 0.753634 0.038 Uiso 1 1 calc R U . . .
H3B H 0.943290 0.287508 0.769420 0.038 Uiso 1 1 calc R U . . .
O1 O 0.59336(15) 0.13456(17) 0.68564(9) 0.0276(4) Uani 1 1 d . . . . .
O2 O 0.74090(17) 0.27360(19) 0.75559(9) 0.0314(4) Uani 1 1 d . . . . .
O3 O 1.24981(17) 0.22105(19) 0.71276(9) 0.0298(4) Uani 1 1 d . . . . .
O4 O 1.27262(17) 0.09332(19) 0.61735(10) 0.0372(5) Uani 1 1 d . . . . .
O1W O 0.50828(17) 0.4159(2) 0.73466(9) 0.0320(4) Uani 1 1 d G . . . .
H1WA H 0.588535 0.405971 0.757132 0.048 Uiso 1 1 d DG U . . .
H1WB H 0.470972 0.472345 0.761097 0.048 Uiso 1 1 d DG U . . .
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
C2 C1 H1 118.3 . .
N2 C1 H1 118.3 . .
N2 C1 C2 123.5(2) . .
C1 C2 H2 120.6 . .
C3 C2 C1 118.8(2) . .
C3 C2 H2 120.6 . .
C2 C3 H3 120.1 . .
C2 C3 C4 119.8(2) . .
C4 C3 H3 120.1 . .
C3 C4 C5 123.3(2) . .
C11 C4 C3 117.5(2) . .
C11 C4 C5 119.2(2) . .
C4 C5 H5 119.3 . .
C6 C5 C4 121.4(2) . .
C6 C5 H5 119.3 . .
C5 C6 H6 119.6 . .
C5 C6 C12 120.8(2) . .
C12 C6 H6 119.6 . .
C8 C7 H7 120.2 . .
C8 C7 C12 119.7(2) . .
C12 C7 H7 120.2 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.4(2) . .
C9 C8 H8 120.3 . .
C8 C9 H9 118.5 . .
N1 C9 C8 122.9(2) . .
N1 C9 H9 118.5 . .
C12 C10 C11 120.0(2) . .
N1 C10 C11 117.3(2) . .
N1 C10 C12 122.8(2) . .
C4 C11 C10 119.3(2) . .
N2 C11 C4 122.9(2) . .
N2 C11 C10 117.88(19) . .
C7 C12 C6 123.4(2) . .
C10 C12 C6 119.3(2) . .
C10 C12 C7 117.3(2) . .
C14 C13 C18 119.2(2) . .
C14 C13 C20 118.8(2) . .
C18 C13 C20 121.9(2) . .
C13 C14 H14 118.6 . .
C15 C14 C13 122.9(2) . .
C15 C14 H14 118.6 . .
C14 C15 H15 121.0 . .
C14 C15 C16 118.0(2) . .
C16 C15 H15 121.0 . .
C15 C16 H16 119.0 . .
C17 C16 C15 122.0(2) . .
C17 C16 H16 119.0 . .
C16 C17 C18 120.3(2) . .
C16 C17 C19 117.4(2) . .
C18 C17 C19 122.2(2) . .
C17 C18 C13 117.4(2) . .
N3 C18 C13 121.3(2) . .
N3 C18 C17 121.2(2) . .
C17 C19 Mn1 165.30(16) . 1_655
O3 C19 C17 121.0(2) . .
O3 C19 Mn1 61.48(12) . 1_655
O4 C19 C17 118.8(2) . .
O4 C19 Mn1 60.09(12) . 1_655
O4 C19 O3 120.2(2) . .
O1 C20 C13 116.2(2) . .
O2 C20 C13 120.8(2) . .
O2 C20 O1 123.0(2) . .
N1 Mn1 C19 85.07(7) . 1_455
N1 Mn1 N2 72.88(7) . .
N2 Mn1 C19 113.75(8) . 1_455
O1 Mn1 C19 111.62(7) . 1_455
O1 Mn1 N1 161.59(7) . .
O1 Mn1 N2 92.58(7) . .
O1 Mn1 O3 113.23(6) . 1_455
O1 Mn1 O4 98.27(7) . 1_455
O1 Mn1 O1W 87.26(7) . .
O3 Mn1 C19 29.52(7) 1_455 1_455
O3 Mn1 N1 85.09(7) 1_455 .
O3 Mn1 N2 140.12(7) 1_455 .
O4 Mn1 C19 29.50(7) 1_455 1_455
O4 Mn1 N1 92.86(7) 1_455 .
O4 Mn1 N2 89.16(7) 1_455 .
O4 Mn1 O3 58.58(6) 1_455 1_455
O1W Mn1 C19 120.12(8) . 1_455
O1W Mn1 N1 90.92(7) . .
O1W Mn1 N2 121.80(7) . .
O1W Mn1 O3 90.60(7) . 1_455
O1W Mn1 O4 148.42(7) . 1_455
C9 N1 C10 117.8(2) . .
C9 N1 Mn1 125.92(16) . .
C10 N1 Mn1 116.07(15) . .
C1 N2 C11 117.5(2) . .
C1 N2 Mn1 126.71(16) . .
C11 N2 Mn1 115.06(15) . .
C18 N3 H3A 120.0 . .
C18 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C20 O1 Mn1 127.29(15) . .
C19 O3 Mn1 88.99(14) . 1_655
C19 O4 Mn1 90.41(15) . 1_655
Mn1 O1W H1WA 121.3 . .
Mn1 O1W H1WB 131.0 . .
H1WA O1W H1WB 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.401(3) .
C1 N2 1.327(3) .
C2 H2 0.9300 .
C2 C3 1.359(4) .
C3 H3 0.9300 .
C3 C4 1.402(3) .
C4 C5 1.433(3) .
C4 C11 1.403(3) .
C5 H5 0.9300 .
C5 C6 1.345(4) .
C6 H6 0.9300 .
C6 C12 1.433(3) .
C7 H7 0.9300 .
C7 C8 1.357(3) .
C7 C12 1.402(3) .
C8 H8 0.9300 .
C8 C9 1.391(3) .
C9 H9 0.9300 .
C9 N1 1.325(3) .
C10 C11 1.442(3) .
C10 C12 1.398(3) .
C10 N1 1.359(3) .
C11 N2 1.357(3) .
C13 C14 1.384(3) .
C13 C18 1.430(3) .
C13 C20 1.497(3) .
C14 H14 0.9300 .
C14 C15 1.383(4) .
C15 H15 0.9300 .
C15 C16 1.384(4) .
C16 H16 0.9300 .
C16 C17 1.381(3) .
C17 C18 1.427(3) .
C17 C19 1.499(3) .
C18 N3 1.345(3) .
C19 Mn1 2.563(2) 1_655
C19 O3 1.263(3) .
C19 O4 1.262(3) .
C20 O1 1.290(3) .
C20 O2 1.244(3) .
Mn1 N1 2.2649(19) .
Mn1 N2 2.2811(19) .
Mn1 O1 2.1196(16) .
Mn1 O3 2.2522(17) 1_455
Mn1 O4 2.2216(18) 1_455
Mn1 O1W 2.1617(17) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O1W H1WA 0.8501 .
O1W H1WB 0.8497 .
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
C1 C2 C3 C4 0.2(4) . . . .
C2 C1 N2 C11 0.3(4) . . . .
C2 C1 N2 Mn1 170.10(19) . . . .
C2 C3 C4 C5 -178.9(2) . . . .
C2 C3 C4 C11 0.0(4) . . . .
C3 C4 C5 C6 -178.3(2) . . . .
C3 C4 C11 C10 179.9(2) . . . .
C3 C4 C11 N2 0.0(3) . . . .
C4 C5 C6 C12 -1.4(4) . . . .
C4 C11 N2 C1 -0.1(3) . . . .
C4 C11 N2 Mn1 -171.08(17) . . . .
C5 C4 C11 C10 -1.1(3) . . . .
C5 C4 C11 N2 179.0(2) . . . .
C5 C6 C12 C7 179.8(3) . . . .
C5 C6 C12 C10 -1.6(4) . . . .
C7 C8 C9 N1 2.3(4) . . . .
C8 C7 C12 C6 176.3(2) . . . .
C8 C7 C12 C10 -2.3(4) . . . .
C8 C9 N1 C10 -1.5(4) . . . .
C8 C9 N1 Mn1 -176.61(18) . . . .
C10 C11 N2 C1 180.0(2) . . . .
C10 C11 N2 Mn1 9.0(3) . . . .
C11 C4 C5 C6 2.8(4) . . . .
C11 C10 C12 C6 3.2(3) . . . .
C11 C10 C12 C7 -178.1(2) . . . .
C11 C10 N1 C9 179.9(2) . . . .
C11 C10 N1 Mn1 -4.5(3) . . . .
C12 C7 C8 C9 -0.3(4) . . . .
C12 C10 C11 C4 -1.8(3) . . . .
C12 C10 C11 N2 178.1(2) . . . .
C12 C10 N1 C9 -1.3(3) . . . .
C12 C10 N1 Mn1 174.28(17) . . . .
C13 C14 C15 C16 0.3(4) . . . .
C13 C20 O1 Mn1 -134.23(17) . . . .
C14 C13 C18 C17 4.5(3) . . . .
C14 C13 C18 N3 -177.8(2) . . . .
C14 C13 C20 O1 -2.4(3) . . . .
C14 C13 C20 O2 179.4(2) . . . .
C14 C15 C16 C17 2.6(4) . . . .
C15 C16 C17 C18 -1.7(4) . . . .
C15 C16 C17 C19 -178.1(2) . . . .
C16 C17 C18 C13 -1.9(3) . . . .
C16 C17 C18 N3 -179.5(2) . . . .
C16 C17 C19 Mn1 90.4(7) . . . 1_655
C16 C17 C19 O3 -174.3(2) . . . .
C16 C17 C19 O4 8.9(3) . . . .
C17 C19 O3 Mn1 -163.29(19) . . . 1_655
C17 C19 O4 Mn1 163.17(18) . . . 1_655
C18 C13 C14 C15 -3.9(4) . . . .
C18 C13 C20 O1 173.1(2) . . . .
C18 C13 C20 O2 -5.1(3) . . . .
C18 C17 C19 Mn1 -86.0(7) . . . 1_655
C18 C17 C19 O3 9.4(3) . . . .
C18 C17 C19 O4 -167.5(2) . . . .
C19 C17 C18 C13 174.3(2) . . . .
C19 C17 C18 N3 -3.3(3) . . . .
C20 C13 C14 C15 171.8(2) . . . .
C20 C13 C18 C17 -170.9(2) . . . .
C20 C13 C18 N3 6.7(3) . . . .
N1 C10 C11 C4 177.0(2) . . . .
N1 C10 C11 N2 -3.1(3) . . . .
N1 C10 C12 C6 -175.5(2) . . . .
N1 C10 C12 C7 3.1(3) . . . .
N2 C1 C2 C3 -0.4(4) . . . .
O2 C20 O1 Mn1 43.9(3) . . . .
O3 C19 O4 Mn1 -13.7(2) . . . 1_655
O4 C19 O3 Mn1 13.5(2) . . . 1_655
