#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:02:10 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706171.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_7706171
loop_
_publ_author_name
'Gupta, Vijay'
'Laha, Biswajit'
'Khullar, Sadhika'
'Mandal, Sanjay K.'
_publ_section_title
;
 Deciphering supramolecular isomerization in coordination polymers:
 connected molecular squares vs. fused hexagons.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2221
_journal_page_last               2232
_journal_paper_doi               10.1039/d0dt04196c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C29 H28 Mn N3 O6'
_chemical_formula_sum            'C29 H28 Mn N3 O6'
_chemical_formula_weight         569.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.855(6)
_cell_angle_beta                 102.083(6)
_cell_angle_gamma                115.960(5)
_cell_formula_units_Z            2
_cell_length_a                   9.181(3)
_cell_length_b                   9.845(3)
_cell_length_c                   17.095(6)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.35
_cell_volume                     1330.9(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 2013.4_1 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19671
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.141
_diffrn_reflns_theta_max         25.141
_diffrn_reflns_theta_min         2.348
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0624 before and 0.0359 after correction. The Ratio of minimum to maximum transmission is 0.9270. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+0.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4326
_reflns_number_total             4734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04196c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7706167--7706173.cif.'
_cod_original_cell_volume        1331.0(8)
_cod_database_code               7706171
_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_max   0.899
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.82984(3) 0.87360(3) 0.68808(2) 0.02725(8) Uani 1 1 d . . . . .
O1 O 0.89711(16) 0.73851(15) 0.76273(7) 0.0475(3) Uani 1 1 d . . . . .
O2 O 0.96346(19) 0.61172(16) 0.67539(8) 0.0565(4) Uani 1 1 d . . . . .
O3 O 1.25550(15) 0.46617(13) 1.00975(7) 0.0464(3) Uani 1 1 d . . . . .
O4 O 1.06608(14) 1.06327(15) 0.74165(7) 0.0485(3) Uani 1 1 d . . . . .
O5 O 1.22471(17) 1.07579(17) 0.65784(8) 0.0600(4) Uani 1 1 d . . . . .
O6 O 0.92762(16) 0.81599(17) 0.58874(7) 0.0395(3) Uani 1 1 d . . . . .
H6A H 1.021(3) 0.894(3) 0.6027(15) 0.074(8) Uiso 1 1 d . . . . .
H6B H 0.945(3) 0.741(3) 0.6071(15) 0.082(8) Uiso 1 1 d . . . . .
N1 N 0.75746(16) 1.03082(15) 0.61853(8) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.67083(16) 0.94671(15) 0.75719(7) 0.0305(3) Uani 1 1 d . . . . .
N3 N 0.56914(16) 0.67727(15) 0.64709(7) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.9620(2) 0.65534(19) 0.74539(10) 0.0379(4) Uani 1 1 d . . . . .
C2 C 1.04129(19) 0.60586(18) 0.81566(10) 0.0346(3) Uani 1 1 d . . . . .
C3 C 1.0724(2) 0.6768(2) 0.89484(10) 0.0414(4) Uani 1 1 d . . . . .
H3 H 1.0427 0.7545 0.9042 0.050 Uiso 1 1 calc R . . . .
C4 C 1.1466(2) 0.6346(2) 0.96020(11) 0.0446(4) Uani 1 1 d . . . . .
H4 H 1.1678 0.6837 1.0133 0.054 Uiso 1 1 calc R . . . .
C5 C 1.18891(19) 0.51867(19) 0.94594(10) 0.0369(4) Uani 1 1 d . . . . .
C6 C 1.1574(2) 0.4449(2) 0.86822(10) 0.0412(4) Uani 1 1 d . . . . .
H6 H 1.1852 0.3659 0.8593 0.049 Uiso 1 1 calc R . . . .
C7 C 1.0836(2) 0.4889(2) 0.80305(10) 0.0409(4) Uani 1 1 d . . . . .
H7 H 1.0622 0.4391 0.7501 0.049 Uiso 1 1 calc R . . . .
C8 C 1.61581(19) 1.42351(19) 0.92567(10) 0.0367(4) Uani 1 1 d . . . . .
C9 C 1.6126(2) 1.4552(2) 0.84888(10) 0.0401(4) Uani 1 1 d . . . . .
H9 H 1.6970 1.5452 0.8411 0.048 Uiso 1 1 calc R . . . .
C10 C 1.4822(2) 1.3513(2) 0.78317(10) 0.0393(4) Uani 1 1 d . . . . .
H10 H 1.4808 1.3709 0.7308 0.047 Uiso 1 1 calc R . . . .
C11 C 1.35441(19) 1.21939(19) 0.79395(9) 0.0339(3) Uani 1 1 d . . . . .
C12 C 1.3598(2) 1.1914(2) 0.87208(10) 0.0439(4) Uani 1 1 d . . . . .
H12 H 1.2738 1.1031 0.8803 0.053 Uiso 1 1 calc R . . . .
C13 C 1.4905(2) 1.2920(2) 0.93787(10) 0.0463(4) Uani 1 1 d . . . . .
H13 H 1.4939 1.2712 0.9901 0.056 Uiso 1 1 calc R . . . .
C14 C 1.2049(2) 1.11065(19) 0.72454(10) 0.0374(4) Uani 1 1 d . . . . .
C15 C 0.7663(2) 1.0482(2) 0.54270(10) 0.0402(4) Uani 1 1 d . . . . .
H15 H 0.7896 0.9813 0.5120 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7427(2) 1.1599(2) 0.50817(11) 0.0484(4) Uani 1 1 d . . . . .
H16 H 0.7506 1.1695 0.4554 0.058 Uiso 1 1 calc R . . . .
C17 C 0.7074(3) 1.2569(3) 0.55307(12) 0.0647(6) Uani 1 1 d . . . . .
H17 H 0.6910 1.3341 0.5312 0.078 Uiso 1 1 calc R . . . .
C18 C 0.6961(3) 1.2397(2) 0.63098(12) 0.0588(6) Uani 1 1 d . . . . .
H18 H 0.6703 1.3041 0.6619 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7232(2) 1.12613(19) 0.66255(9) 0.0371(4) Uani 1 1 d . . . . .
C20 C 0.7243(2) 1.10796(19) 0.74936(9) 0.0408(4) Uani 1 1 d . . . . .
H20A H 0.8369 1.1727 0.7850 0.049 Uiso 1 1 calc R . . . .
H20B H 0.6489 1.1417 0.7663 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4902(2) 0.8521(2) 0.71362(10) 0.0409(4) Uani 1 1 d . . . . .
H21A H 0.4572 0.9081 0.6757 0.049 Uiso 1 1 calc R . . . .
H21B H 0.4251 0.8378 0.7530 0.049 Uiso 1 1 calc R . . . .
C22 C 0.44615(19) 0.69646(19) 0.66726(9) 0.0345(4) Uani 1 1 d . . . . .
C23 C 0.2811(2) 0.5796(2) 0.64265(11) 0.0517(5) Uani 1 1 d . . . . .
H23 H 0.1957 0.5947 0.6565 0.062 Uiso 1 1 calc R . . . .
C24 C 0.2456(3) 0.4409(2) 0.59739(13) 0.0626(6) Uani 1 1 d . . . . .
H24 H 0.1355 0.3615 0.5799 0.075 Uiso 1 1 calc R . . . .
C25 C 0.3719(3) 0.4203(2) 0.57829(11) 0.0563(5) Uani 1 1 d . . . . .
H25 H 0.3503 0.3269 0.5483 0.068 Uiso 1 1 calc R . . . .
C26 C 0.5314(2) 0.54043(19) 0.60427(10) 0.0428(4) Uani 1 1 d . . . . .
H26 H 0.6182 0.5264 0.5916 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7002(2) 0.9296(2) 0.84365(9) 0.0356(4) Uani 1 1 d . . . . .
H27A H 0.6519 0.8206 0.8449 0.043 Uiso 1 1 calc R . . . .
H27B H 0.6408 0.9716 0.8700 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8831(2) 1.00734(19) 0.89248(9) 0.0365(4) Uani 1 1 d . . . . .
H28A H 0.9265 1.1183 0.9006 0.044 Uiso 1 1 calc R . . . .
H28B H 0.9473 0.9800 0.8617 0.044 Uiso 1 1 calc R . . . .
C29 C 0.9082(2) 0.96198(19) 0.97526(9) 0.0348(4) Uani 1 1 d . . . . .
H29A H 0.8447 0.9902 1.0061 0.042 Uiso 1 1 calc R . . . .
H29B H 0.8635 0.8509 0.9671 0.042 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'
Mn Mn 0.3368 0.7283 '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'
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 O6 94.07(5) . . ?
O1 Mn1 N1 174.70(5) . . ?
O1 Mn1 N2 102.82(5) . . ?
O1 Mn1 N3 87.72(6) . . ?
O4 Mn1 O1 90.18(6) . . ?
O4 Mn1 O6 89.40(6) . . ?
O4 Mn1 N1 87.95(6) . . ?
O4 Mn1 N2 98.53(5) . . ?
O4 Mn1 N3 171.99(5) . . ?
O6 Mn1 N1 90.87(5) . . ?
O6 Mn1 N2 161.24(4) . . ?
O6 Mn1 N3 98.45(5) . . ?
N1 Mn1 N2 72.58(5) . . ?
N3 Mn1 N1 93.46(5) . . ?
N3 Mn1 N2 74.45(5) . . ?
C1 O1 Mn1 126.67(11) . . ?
C8 O3 C5 117.20(13) 2_877 . ?
C14 O4 Mn1 132.62(12) . . ?
Mn1 O6 H6A 97.0(17) . . ?
Mn1 O6 H6B 97.7(16) . . ?
H6A O6 H6B 106(2) . . ?
C15 N1 Mn1 125.85(11) . . ?
C19 N1 Mn1 114.92(10) . . ?
C19 N1 C15 118.70(14) . . ?
C20 N2 Mn1 103.64(10) . . ?
C20 N2 C21 109.37(12) . . ?
C20 N2 C27 112.34(12) . . ?
C21 N2 Mn1 108.74(10) . . ?
C21 N2 C27 109.79(12) . . ?
C27 N2 Mn1 112.74(9) . . ?
C22 N3 Mn1 118.46(11) . . ?
C22 N3 C26 118.55(14) . . ?
C26 N3 Mn1 122.98(12) . . ?
O1 C1 C2 116.18(15) . . ?
O2 C1 O1 124.73(15) . . ?
O2 C1 C2 119.09(15) . . ?
C3 C2 C1 120.09(14) . . ?
C3 C2 C7 118.60(14) . . ?
C7 C2 C1 121.31(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.14(16) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.10(16) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 O3 121.32(15) . . ?
C6 C5 O3 117.56(15) . . ?
C6 C5 C4 121.00(15) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.36(15) . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 120.78(16) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 O3 117.20(15) . 2_877 ?
C9 C8 C13 120.90(15) . . ?
C13 C8 O3 121.78(15) . 2_877 ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.05(16) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.09(15) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.58(15) . . ?
C10 C11 C14 122.16(14) . . ?
C12 C11 C14 119.16(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.02(16) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.34(15) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O4 C14 C11 114.08(15) . . ?
O5 C14 O4 125.86(16) . . ?
O5 C14 C11 120.06(15) . . ?
N1 C15 H15 118.5 . . ?
N1 C15 C16 122.90(16) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.36(17) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.53(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.26(18) . . ?
C19 C18 H18 120.4 . . ?
N1 C19 C18 121.25(16) . . ?
N1 C19 C20 116.77(13) . . ?
C18 C19 C20 121.92(15) . . ?
N2 C20 C19 111.14(13) . . ?
N2 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
N2 C21 C22 114.31(13) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N3 C22 C21 117.76(14) . . ?
N3 C22 C23 121.24(17) . . ?
C23 C22 C21 120.91(16) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.85(19) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.86(18) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.16(19) . . ?
C26 C25 H25 120.9 . . ?
N3 C26 C25 123.30(19) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N2 C27 H27A 108.6 . . ?
N2 C27 H27B 108.6 . . ?
N2 C27 C28 114.83(13) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.51(13) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C29 C29 C28 113.12(17) 2_777 . ?
C29 C29 H29A 109.0 2_777 . ?
C29 C29 H29B 109.0 2_777 . ?
H29A C29 H29B 107.8 . . ?
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 2.1108(12) . ?
Mn1 O4 2.0888(13) . ?
Mn1 O6 2.2209(13) . ?
Mn1 N1 2.2655(14) . ?
Mn1 N2 2.3544(14) . ?
Mn1 N3 2.2303(14) . ?
O1 C1 1.254(2) . ?
O2 C1 1.242(2) . ?
O3 C5 1.3869(19) . ?
O3 C8 1.386(2) 2_877 ?
O4 C14 1.259(2) . ?
O5 C14 1.236(2) . ?
O6 H6A 0.83(3) . ?
O6 H6B 0.89(3) . ?
N1 C15 1.336(2) . ?
N1 C19 1.335(2) . ?
N2 C20 1.470(2) . ?
N2 C21 1.478(2) . ?
N2 C27 1.4835(19) . ?
N3 C22 1.330(2) . ?
N3 C26 1.338(2) . ?
C1 C2 1.501(2) . ?
C2 C3 1.380(2) . ?
C2 C7 1.382(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(2) . ?
C5 C6 1.367(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(2) . ?
C7 H7 0.9300 . ?
C8 O3 1.3864(19) 2_877 ?
C8 C9 1.372(2) . ?
C8 C13 1.373(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(2) . ?
C11 C12 1.382(2) . ?
C11 C14 1.502(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(2) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.368(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(2) . ?
C19 C20 1.508(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.502(2) . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(3) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.522(2) . ?
C29 C29 1.519(3) 2_777 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
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
Mn1 O1 C1 O2 -16.9(3) . . . . ?
Mn1 O1 C1 C2 163.70(11) . . . . ?
Mn1 O4 C14 O5 19.9(3) . . . . ?
Mn1 O4 C14 C11 -160.46(11) . . . . ?
Mn1 N1 C15 C16 -170.83(14) . . . . ?
Mn1 N1 C19 C18 172.61(16) . . . . ?
Mn1 N1 C19 C20 -4.53(19) . . . . ?
Mn1 N2 C20 C19 47.51(15) . . . . ?
Mn1 N2 C21 C22 27.45(16) . . . . ?
Mn1 N2 C27 C28 52.34(16) . . . . ?
Mn1 N3 C22 C21 2.45(17) . . . . ?
Mn1 N3 C22 C23 179.06(12) . . . . ?
Mn1 N3 C26 C25 -179.32(13) . . . . ?
O1 C1 C2 C3 -13.8(2) . . . . ?
O1 C1 C2 C7 165.78(16) . . . . ?
O2 C1 C2 C3 166.72(17) . . . . ?
O2 C1 C2 C7 -13.7(3) . . . . ?
O3 C5 C6 C7 176.96(15) . . . . ?
O3 C8 C9 C10 -177.18(15) 2_877 . . . ?
O3 C8 C13 C12 175.71(16) 2_877 . . . ?
N1 C15 C16 C17 -0.5(3) . . . . ?
N1 C19 C20 N2 -31.5(2) . . . . ?
N2 C21 C22 N3 -21.4(2) . . . . ?
N2 C21 C22 C23 161.97(14) . . . . ?
N2 C27 C28 C29 -169.43(13) . . . . ?
N3 C22 C23 C24 0.9(2) . . . . ?
C1 C2 C3 C4 -179.29(16) . . . . ?
C1 C2 C7 C6 179.65(16) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C3 C4 C5 O3 -176.46(16) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C8 O3 C5 C4 -46.5(2) 2_877 . . . ?
C8 O3 C5 C6 137.32(17) 2_877 . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C9 C8 C13 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C14 175.40(16) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C14 O4 -136.70(17) . . . . ?
C10 C11 C14 O5 43.0(2) . . . . ?
C11 C12 C13 C8 1.1(3) . . . . ?
C12 C11 C14 O4 39.5(2) . . . . ?
C12 C11 C14 O5 -140.82(18) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C14 C11 C12 C13 -176.85(17) . . . . ?
C15 N1 C19 C18 0.5(3) . . . . ?
C15 N1 C19 C20 -176.64(15) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 N1 -1.2(3) . . . . ?
C17 C18 C19 C20 175.8(2) . . . . ?
C18 C19 C20 N2 151.41(18) . . . . ?
C19 N1 C15 C16 0.3(3) . . . . ?
C20 N2 C21 C22 139.98(14) . . . . ?
C20 N2 C27 C28 -64.32(18) . . . . ?
C21 N2 C20 C19 -68.33(17) . . . . ?
C21 N2 C27 C28 173.75(14) . . . . ?
C21 C22 C23 C24 177.36(16) . . . . ?
C22 N3 C26 C25 1.8(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 N3 -0.4(3) . . . . ?
C26 N3 C22 C21 -178.58(14) . . . . ?
C26 N3 C22 C23 -2.0(2) . . . . ?
C27 N2 C20 C19 169.50(13) . . . . ?
C27 N2 C21 C22 -96.32(16) . . . . ?
C27 C28 C29 C29 179.42(17) . . . 2_777 ?
