#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:02:10 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706168.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_7706168
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         'C31 H34 Mn N3 O5 Si, C3 H7 N O'
_chemical_formula_sum            'C34 H41 Mn N4 O6 Si'
_chemical_formula_weight         684.74
_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             2020-07-13
_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                106.695(7)
_cell_angle_beta                 98.167(8)
_cell_angle_gamma                95.093(7)
_cell_formula_units_Z            2
_cell_length_a                   9.116(3)
_cell_length_b                   13.297(4)
_cell_length_c                   15.131(4)
_cell_measurement_reflns_used    3043
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.47
_cell_volume                     1722.7(9)
_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      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23041
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.800
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0798 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.8735. 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    1.320
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0597
_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)+(0.0683P)²+0.8070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3736
_reflns_number_total             6012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04196c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7706167--7706173.cif.'
_cod_original_cell_volume        1722.8(8)
_cod_database_code               7706168
_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   0.912
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C29A, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29A, C29, C30, C31, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C30A)=Sof(H30C)=Sof(H30D)=FVAR(1)
 Fixed Sof: C29A(0.5) H29A(0.5) H29B(0.5) C29(0.5) H29C(0.5) H29D(0.5)
4.a Rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C22(H22A,H22B), C23(H23A,H23B), C29(H29C,H29D), C30(H30A,
 H30B), C31(H31A,H31B), C31(H31C,H31D), C30A(H30C,H30D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28),
  C34(H34)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 0.18487(7) 0.23082(4) 0.83340(4) 0.0402(2) Uani 1 1 d . . . . .
Si1 Si 0.73133(14) 0.33545(10) 0.40871(8) 0.0493(4) Uani 1 1 d . . . . .
O1 O 0.3376(3) 0.2466(2) 0.74290(19) 0.0425(8) Uani 1 1 d . . . . .
O2 O 0.3725(3) 0.0802(2) 0.6682(2) 0.0488(8) Uani 1 1 d . . . . .
O3 O 0.3153(3) 0.25167(18) -0.03144(17) 0.0342(7) Uani 1 1 d . . . . .
O4 O 0.3463(3) 0.0850(2) -0.0371(2) 0.0525(9) Uani 1 1 d . . . . .
O5 O 0.1991(3) 0.05762(19) 0.7897(2) 0.0481(8) Uani 1 1 d . . . . .
H5A H 0.2493 0.0421 0.8362 0.072 Uiso 1 1 d GR . . . .
H5B H 0.2540 0.0410 0.7463 0.072 Uiso 1 1 d GR . . . .
N1 N -0.0329(4) 0.1849(2) 0.8776(3) 0.0544(12) Uani 1 1 d . . . . .
N2 N -0.0153(6) 0.2702(3) 0.7323(3) 0.0821(18) Uani 1 1 d . . . . .
N3 N 0.1970(4) 0.4089(2) 0.8733(2) 0.0348(8) Uani 1 1 d . . . . .
C1 C 0.3844(4) 0.1781(3) 0.6788(3) 0.0399(11) Uani 1 1 d . . . . .
C29A C -0.0111(10) 0.1979(6) 0.6222(5) 0.031(2) Uani 0.5 1 d . U P A 1
H29A H -0.1075 0.2009 0.5842 0.037 Uiso 0.5 1 calc R . P A 1
H29B H 0.0675 0.2365 0.6005 0.037 Uiso 0.5 1 calc R . P A 1
C2 C 0.4615(5) 0.2192(3) 0.6121(3) 0.0391(11) Uani 1 1 d . . . . .
C3 C 0.4933(6) 0.1485(4) 0.5321(3) 0.0598(15) Uani 1 1 d . . . . .
H3 H 0.4638 0.0747 0.5195 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5671(6) 0.1835(4) 0.4708(3) 0.0643(16) Uani 1 1 d . . . . .
H4 H 0.5845 0.1337 0.4154 0.077 Uiso 1 1 calc R . . . .
C5 C 0.6174(5) 0.2924(3) 0.4888(3) 0.0454(12) Uani 1 1 d . . . . .
C6 C 0.5838(5) 0.3626(3) 0.5693(3) 0.0405(11) Uani 1 1 d . . . . .
H6 H 0.6148 0.4364 0.5834 0.049 Uiso 1 1 calc R . . . .
C7 C 0.5059(5) 0.3264(3) 0.6292(3) 0.0421(11) Uani 1 1 d . . . . .
H7 H 0.4826 0.3759 0.6828 0.051 Uiso 1 1 calc R . . . .
C8 C 0.9038(5) 0.2676(4) 0.4084(3) 0.0729(18) Uani 1 1 d . . . . .
H8A H 0.8750 0.1914 0.3963 0.109 Uiso 1 1 calc GR . . . .
H8B H 0.9697 0.2970 0.4694 0.109 Uiso 1 1 calc GR . . . .
H8C H 0.9565 0.2789 0.3592 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.7808(5) 0.4817(4) 0.4491(3) 0.0543(13) Uani 1 1 d . . . . .
H9A H 0.8466 0.5027 0.4097 0.081 Uiso 1 1 calc GR . . . .
H9B H 0.8325 0.5046 0.5144 0.081 Uiso 1 1 calc GR . . . .
H9C H 0.6895 0.5149 0.4445 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.6231(4) 0.2907(3) 0.2853(3) 0.0352(10) Uani 1 1 d . . . . .
C11 C 0.6294(4) 0.1907(3) 0.2245(3) 0.0305(9) Uani 1 1 d . . . . .
H11 H 0.6913 0.1452 0.2451 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5468(4) 0.1568(3) 0.1346(3) 0.0314(9) Uani 1 1 d . . . . .
H12 H 0.5510 0.0876 0.0950 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4575(4) 0.2227(3) 0.1014(3) 0.0267(9) Uani 1 1 d . . . . .
C14 C 0.4513(4) 0.3225(3) 0.1597(3) 0.0343(10) Uani 1 1 d . . . . .
H14 H 0.3914 0.3684 0.1379 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5324(4) 0.3561(3) 0.2503(3) 0.0412(11) Uani 1 1 d . . . . .
H15 H 0.5267 0.4251 0.2898 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3663(4) 0.1829(3) 0.0030(3) 0.0335(10) Uani 1 1 d . . . . .
C17 C -0.0429(5) 0.1221(3) 0.9327(3) 0.0505(13) Uani 1 1 d . . . . .
H17 H 0.0470 0.1047 0.9613 0.061 Uiso 1 1 calc R . . . .
C18 C -0.1771(5) 0.0815(3) 0.9499(4) 0.0564(14) Uani 1 1 d . . . . .
H18 H -0.1793 0.0386 0.9904 0.068 Uiso 1 1 calc R . . . .
C19 C -0.3088(5) 0.1049(3) 0.9065(4) 0.0743(19) Uani 1 1 d . . . . .
H19 H -0.4031 0.0768 0.9154 0.089 Uiso 1 1 calc R . . . .
C20 C -0.3003(6) 0.1692(4) 0.8508(5) 0.087(2) Uani 1 1 d . . . . .
H20 H -0.3891 0.1870 0.8213 0.105 Uiso 1 1 calc R . . . .
C21 C -0.1617(6) 0.2087(3) 0.8372(4) 0.075(2) Uani 1 1 d . . . . .
C22 C -0.1426(6) 0.2860(4) 0.7816(5) 0.104(3) Uani 1 1 d . . . . .
H22A H -0.2350 0.2771 0.7354 0.124 Uiso 1 1 calc R . . . .
H22B H -0.1277 0.3593 0.8247 0.124 Uiso 1 1 calc R . . . .
C23 C 0.0429(7) 0.3711(3) 0.7199(3) 0.0748(19) Uani 1 1 d . . . . .
H23A H -0.0410 0.4018 0.6929 0.090 Uiso 1 1 calc R . . . .
H23B H 0.1135 0.3577 0.6751 0.090 Uiso 1 1 calc R . . . .
C24 C 0.1219(5) 0.4495(3) 0.8115(3) 0.0409(11) Uani 1 1 d . . . . .
C25 C 0.1209(5) 0.5576(3) 0.8287(3) 0.0438(11) Uani 1 1 d . . . . .
H25 H 0.0633 0.5841 0.7851 0.053 Uiso 1 1 calc R . . . .
C26 C 0.2047(5) 0.6256(3) 0.9097(3) 0.0489(12) Uani 1 1 d . . . . .
H26 H 0.2067 0.7000 0.9225 0.059 Uiso 1 1 calc R . . . .
C27 C 0.2867(5) 0.5852(3) 0.9730(3) 0.0471(12) Uani 1 1 d . . . . .
H27 H 0.3473 0.6310 1.0288 0.057 Uiso 1 1 calc R . . . .
C28 C 0.2777(4) 0.4762(3) 0.9526(3) 0.0365(10) Uani 1 1 d . . . . .
H28 H 0.3308 0.4480 0.9965 0.044 Uiso 1 1 calc R . . . .
C29 C -0.1113(9) 0.1772(6) 0.6574(5) 0.0323(18) Uani 0.5 1 d . U P A 2
H29C H -0.1989 0.1600 0.6849 0.039 Uiso 0.5 1 calc R . P A 2
H29D H -0.1498 0.2056 0.6063 0.039 Uiso 0.5 1 calc R . P A 2
C30 C -0.0689(16) 0.0823(9) 0.6144(6) 0.036(3) Uani 0.488(18) 1 d . U P A 2
H30A H -0.1237 0.0333 0.6406 0.043 Uiso 0.488(18) 1 calc R . P A 2
H30B H 0.0367 0.0903 0.6451 0.043 Uiso 0.488(18) 1 calc R . P A 2
C31 C -0.0671(4) 0.0166(3) 0.5205(3) 0.0409(11) Uani 1 1 d . U . . .
H31A H -0.1114 -0.0374 0.5460 0.049 Uiso 0.512(18) 1 calc R . P A 1
H31B H -0.1441 0.0297 0.4736 0.049 Uiso 0.512(18) 1 calc R . P A 1
H31C H -0.1196 0.0520 0.4785 0.049 Uiso 0.488(18) 1 calc R . P A 2
H31D H -0.1327 -0.0501 0.5123 0.049 Uiso 0.488(18) 1 calc R . P A 2
C30A C 0.0044(13) 0.1273(10) 0.6049(5) 0.031(3) Uani 0.512(18) 1 d . U P A 1
H30C H -0.0039 0.1075 0.6625 0.037 Uiso 0.512(18) 1 calc R . P A 1
H30D H 0.1123 0.1320 0.6016 0.037 Uiso 0.512(18) 1 calc R . P A 1
O6 O 0.1830(4) 0.3978(3) 0.3064(2) 0.0664(10) Uani 1 1 d . . . . .
N4 N 0.1823(4) 0.2182(3) 0.2669(3) 0.0498(10) Uani 1 1 d . . . . .
C32 C 0.2255(6) 0.1282(4) 0.2951(4) 0.0697(16) Uani 1 1 d . . . . .
H32A H 0.1358 0.0792 0.2904 0.104 Uiso 1 1 calc GR . . . .
H32B H 0.2790 0.1528 0.3600 0.104 Uiso 1 1 calc GR . . . .
H32C H 0.2908 0.0918 0.2540 0.104 Uiso 1 1 calc GR . . . .
C33 C 0.0890(5) 0.1966(3) 0.1761(3) 0.0542(13) Uani 1 1 d . . . . .
H33A H -0.0131 0.1690 0.1788 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.1291 0.1440 0.1292 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.0877 0.2621 0.1589 0.081 Uiso 1 1 calc GR . . . .
C34 C 0.2216(6) 0.3175(4) 0.3225(3) 0.0599(14) Uani 1 1 d . . . . .
H34 H 0.2858 0.3274 0.3805 0.072 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'
Si Si 0.0817 0.0704 '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 O3 106.99(10) . 1_556 ?
O1 Mn1 O5 87.88(11) . . ?
O1 Mn1 N1 158.68(12) . . ?
O1 Mn1 N2 91.35(17) . . ?
O1 Mn1 N3 86.09(11) . . ?
O3 Mn1 O5 91.40(9) 1_556 . ?
O3 Mn1 N1 93.29(12) 1_556 . ?
O3 Mn1 N2 152.21(15) 1_556 . ?
O3 Mn1 N3 87.66(10) 1_556 . ?
O5 Mn1 N1 85.08(12) . . ?
O5 Mn1 N2 110.38(11) . . ?
O5 Mn1 N3 173.35(13) . . ?
N1 Mn1 N2 72.44(18) . . ?
N3 Mn1 N1 101.54(12) . . ?
N3 Mn1 N2 72.62(12) . . ?
C5 Si1 C8 107.9(2) . . ?
C5 Si1 C10 109.97(19) . . ?
C8 Si1 C10 107.55(19) . . ?
C9 Si1 C5 110.2(2) . . ?
C9 Si1 C8 111.2(2) . . ?
C9 Si1 C10 110.02(18) . . ?
C1 O1 Mn1 131.8(3) . . ?
C16 O3 Mn1 129.4(2) . 1_554 ?
C17 N1 Mn1 122.6(3) . . ?
C17 N1 C21 117.6(4) . . ?
C21 N1 Mn1 119.1(4) . . ?
C29A N2 Mn1 107.7(4) . . ?
C22 N2 Mn1 108.1(3) . . ?
C22 N2 C29A 129.5(5) . . ?
C22 N2 C23 109.2(4) . . ?
C22 N2 C29 89.0(5) . . ?
C23 N2 Mn1 104.7(3) . . ?
C23 N2 C29A 94.6(5) . . ?
C23 N2 C29 126.2(5) . . ?
C29 N2 Mn1 117.2(3) . . ?
C24 N3 Mn1 117.3(2) . . ?
C28 N3 Mn1 124.4(2) . . ?
C28 N3 C24 118.2(3) . . ?
O1 C1 C2 116.7(4) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 118.2(4) . . ?
C30A C29A N2 124.0(9) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 121.9(4) . . ?
C7 C2 C3 118.4(5) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 Si1 119.7(3) . . ?
C6 C5 Si1 123.2(4) . . ?
C6 C5 C4 117.0(5) . . ?
C7 C6 C5 121.2(4) . . ?
C2 C7 C6 121.1(4) . . ?
C11 C10 Si1 121.1(3) . . ?
C11 C10 C15 117.1(3) . . ?
C15 C10 Si1 121.8(3) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 120.9(3) . . ?
C12 C13 C16 119.8(3) . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 C16 121.1(3) . . ?
C13 C14 C15 120.1(3) . . ?
C14 C15 C10 121.8(4) . . ?
O3 C16 C13 117.1(3) . . ?
O4 C16 O3 125.4(3) . . ?
O4 C16 C13 117.6(3) . . ?
N1 C17 C18 123.4(4) . . ?
C17 C18 C19 118.4(5) . . ?
C20 C19 C18 118.8(5) . . ?
C19 C20 C21 120.1(4) . . ?
N1 C21 C20 121.7(5) . . ?
N1 C21 C22 115.1(5) . . ?
C20 C21 C22 123.1(4) . . ?
N2 C22 C21 112.1(4) . . ?
N2 C23 C24 111.8(4) . . ?
N3 C24 C23 116.3(3) . . ?
N3 C24 C25 122.3(4) . . ?
C25 C24 C23 121.3(4) . . ?
C26 C25 C24 118.8(4) . . ?
C25 C26 C27 119.7(4) . . ?
C28 C27 C26 118.2(4) . . ?
N3 C28 C27 122.7(4) . . ?
C30 C29 N2 127.0(8) . . ?
C29 C30 C31 138.4(8) . . ?
C30 C31 C31 127.0(7) . 2_556 ?
C31 C31 C30A 102.2(5) 2_556 . ?
C29A C30A C31 137.6(8) . . ?
C33 N4 C32 117.5(4) . . ?
C34 N4 C32 122.3(4) . . ?
C34 N4 C33 120.2(4) . . ?
O6 C34 N4 126.5(4) . . ?
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 2.124(3) . ?
Mn1 O3 2.144(2) 1_556 ?
Mn1 O5 2.227(3) . ?
Mn1 N1 2.271(4) . ?
Mn1 N2 2.404(4) . ?
Mn1 N3 2.257(3) . ?
Si1 C5 1.877(5) . ?
Si1 C8 1.881(4) . ?
Si1 C9 1.855(5) . ?
Si1 C10 1.884(4) . ?
O1 C1 1.278(5) . ?
O2 C1 1.258(4) . ?
O3 Mn1 2.144(2) 1_554 ?
O3 C16 1.267(4) . ?
O4 C16 1.252(4) . ?
N1 C17 1.346(6) . ?
N1 C21 1.351(5) . ?
N2 C29A 1.675(10) . ?
N2 C22 1.466(8) . ?
N2 C23 1.471(7) . ?
N2 C29 1.516(8) . ?
N3 C24 1.346(5) . ?
N3 C28 1.340(5) . ?
C1 C2 1.503(6) . ?
C29A C30A 0.929(11) . ?
C2 C3 1.389(6) . ?
C2 C7 1.384(6) . ?
C3 C4 1.380(7) . ?
C4 C5 1.414(6) . ?
C5 C6 1.398(6) . ?
C6 C7 1.390(6) . ?
C10 C11 1.393(5) . ?
C10 C15 1.411(5) . ?
C11 C12 1.384(5) . ?
C12 C13 1.396(5) . ?
C13 C14 1.377(5) . ?
C13 C16 1.519(5) . ?
C14 C15 1.388(5) . ?
C17 C18 1.382(7) . ?
C18 C19 1.389(6) . ?
C19 C20 1.367(8) . ?
C20 C21 1.390(8) . ?
C21 C22 1.517(8) . ?
C23 C24 1.510(6) . ?
C24 C25 1.386(5) . ?
C25 C26 1.370(6) . ?
C26 C27 1.389(6) . ?
C27 C28 1.384(5) . ?
C29 C30 1.361(11) . ?
C30 C31 1.441(9) . ?
C31 C31 1.493(8) 2_556 ?
C31 C30A 1.654(11) . ?
O6 C34 1.231(5) . ?
N4 C32 1.448(5) . ?
N4 C33 1.446(5) . ?
N4 C34 1.331(6) . ?
