#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:02:10 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706173.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_7706173
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         'C30 H32 Mn N3 O5 Si'
_chemical_formula_sum            'C30 H32 Mn N3 O5 Si'
_chemical_formula_weight         597.61
_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                104.535(4)
_cell_angle_beta                 94.021(4)
_cell_angle_gamma                102.967(4)
_cell_formula_units_Z            2
_cell_length_a                   8.537(3)
_cell_length_b                   12.938(4)
_cell_length_c                   14.713(5)
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.47
_cell_volume                     1519.1(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_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_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       -17
_diffrn_reflns_number            14414
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.443
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0526 before and 0.0423 after correction. The Ratio of minimum to maximum transmission is 0.9132. 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    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0364
_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)+(0.0335P)²+1.2225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4301
_reflns_number_total             5172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04196c2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7706167--7706173.cif.'
_cod_original_cell_volume        1519.1(8)
_cod_database_code               7706173
_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   0.950
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C29(H29A,H29B), C30(H30A,H30B)
2.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)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.50917(4) 0.19733(3) 0.31207(2) 0.01777(11) Uani 1 1 d . . . . .
Si1 Si -0.07489(9) 0.63284(6) 0.14640(4) 0.02623(17) Uani 1 1 d . . . . .
O1 O 0.4055(2) 0.29891(13) 0.24585(11) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.1894(2) 0.17088(14) 0.15922(12) 0.0358(5) Uani 1 1 d . . . . .
O3 O -0.1743(2) 0.92404(12) 0.59026(10) 0.0220(4) Uani 1 1 d . . . . .
O4 O -0.3926(2) 0.78042(12) 0.56321(11) 0.0217(4) Uani 1 1 d . . . . .
O5 O 0.3102(2) 0.04386(12) 0.24908(11) 0.0243(4) Uani 1 1 d . . . . .
H5A H 0.2444 0.0533 0.2056 0.036 Uiso 1 1 d GR . . . .
H5B H 0.2481 0.0311 0.2916 0.036 Uiso 1 1 d GR . . . .
N1 N 0.6347(2) 0.12685(15) 0.18693(13) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.7089(2) 0.12177(15) 0.37040(13) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.7022(2) 0.34697(14) 0.40700(13) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.2658(3) 0.2682(2) 0.19748(15) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.1852(3) 0.35899(19) 0.18704(15) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.0197(3) 0.3330(2) 0.15857(17) 0.0277(6) Uani 1 1 d . . . . .
H3 H -0.0420 0.2588 0.1460 0.033 Uiso 1 1 calc R . . . .
C4 C -0.0574(3) 0.4143(2) 0.14809(17) 0.0285(6) Uani 1 1 d . . . . .
H4 H -0.1714 0.3947 0.1296 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0300(3) 0.52479(19) 0.16434(15) 0.0234(5) Uani 1 1 d . . . . .
C6 C 0.1959(3) 0.5492(2) 0.19382(16) 0.0259(6) Uani 1 1 d . . . . .
H6 H 0.2583 0.6232 0.2060 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2737(3) 0.46851(19) 0.20606(16) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.3868 0.4882 0.2273 0.030 Uiso 1 1 calc R . . . .
C8 C 0.0708(4) 0.7404(2) 0.10781(19) 0.0404(7) Uani 1 1 d . . . . .
H8A H 0.0141 0.7931 0.0923 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.1145 0.7049 0.0517 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.1599 0.7795 0.1592 0.061 Uiso 1 1 calc GR . . . .
C9 C -0.2598(4) 0.5684(2) 0.05731(18) 0.0425(8) Uani 1 1 d . . . . .
H9A H -0.3372 0.5169 0.0814 0.064 Uiso 1 1 calc GR . . . .
H9B H -0.2296 0.5284 -0.0020 0.064 Uiso 1 1 calc GR . . . .
H9C H -0.3096 0.6259 0.0458 0.064 Uiso 1 1 calc GR . . . .
C10 C -0.1394(3) 0.69768(19) 0.26269(15) 0.0212(5) Uani 1 1 d . . . . .
C11 C -0.2707(3) 0.64077(19) 0.29729(16) 0.0250(6) Uani 1 1 d . . . . .
H11 H -0.3300 0.5695 0.2603 0.030 Uiso 1 1 calc R . . . .
C12 C -0.3167(3) 0.68566(18) 0.38432(16) 0.0222(5) Uani 1 1 d . . . . .
H12 H -0.4085 0.6461 0.4052 0.027 Uiso 1 1 calc R . . . .
C13 C -0.2284(3) 0.78887(17) 0.44112(15) 0.0168(5) Uani 1 1 d . . . . .
C14 C -0.0990(3) 0.84727(18) 0.40643(15) 0.0190(5) Uani 1 1 d . . . . .
H14 H -0.0398 0.9186 0.4432 0.023 Uiso 1 1 calc R . . . .
C15 C -0.0560(3) 0.80226(18) 0.31896(16) 0.0212(5) Uani 1 1 d . . . . .
H15 H 0.0323 0.8436 0.2967 0.025 Uiso 1 1 calc R . . . .
C16 C -0.2676(3) 0.83564(17) 0.53928(15) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.6168(3) 0.1459(2) 0.10131(16) 0.0268(6) Uani 1 1 d . . . . .
H17 H 0.5572 0.1975 0.0933 0.032 Uiso 1 1 calc R . . . .
C18 C 0.6816(3) 0.0933(2) 0.02459(18) 0.0334(6) Uani 1 1 d . . . . .
H18 H 0.6650 0.1075 -0.0352 0.040 Uiso 1 1 calc R . . . .
C19 C 0.7706(3) 0.0198(2) 0.03656(18) 0.0361(7) Uani 1 1 d . . . . .
H19 H 0.8172 -0.0170 -0.0148 0.043 Uiso 1 1 calc R . . . .
C20 C 0.7912(3) 0.0005(2) 0.12448(18) 0.0329(6) Uani 1 1 d . . . . .
H20 H 0.8535 -0.0490 0.1344 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7195(3) 0.05432(19) 0.19841(16) 0.0244(5) Uani 1 1 d . . . . .
C22 C 0.7287(3) 0.02910(19) 0.29340(17) 0.0268(6) Uani 1 1 d . . . . .
H22A H 0.6427 -0.0378 0.2903 0.032 Uiso 1 1 calc R . . . .
H22B H 0.8348 0.0137 0.3076 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8590(3) 0.21288(18) 0.39214(16) 0.0217(5) Uani 1 1 d . . . . .
H23A H 0.8978 0.2234 0.3324 0.026 Uiso 1 1 calc R . . . .
H23B H 0.9450 0.1940 0.4287 0.026 Uiso 1 1 calc R . . . .
C24 C 0.8242(3) 0.31797(18) 0.44887(15) 0.0186(5) Uani 1 1 d . . . . .
C25 C 0.9091(3) 0.37933(19) 0.53705(16) 0.0237(5) Uani 1 1 d . . . . .
H25 H 0.9928 0.3557 0.5657 0.028 Uiso 1 1 calc R . . . .
C26 C 0.8692(3) 0.4757(2) 0.58231(17) 0.0276(6) Uani 1 1 d . . . . .
H26 H 0.9255 0.5192 0.6426 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7472(3) 0.50809(19) 0.53913(17) 0.0266(6) Uani 1 1 d . . . . .
H27 H 0.7196 0.5748 0.5682 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6653(3) 0.44042(18) 0.45176(17) 0.0233(5) Uani 1 1 d . . . . .
H28 H 0.5793 0.4615 0.4226 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6797(3) 0.08942(19) 0.45943(16) 0.0220(5) Uani 1 1 d . . . . .
H29A H 0.6738 0.1555 0.5092 0.026 Uiso 1 1 calc R . . . .
H29B H 0.7739 0.0644 0.4805 0.026 Uiso 1 1 calc R . . . .
C30 C 0.5258(3) -0.00139(18) 0.45100(16) 0.0211(5) Uani 1 1 d . . . . .
H30A H 0.5459 -0.0742 0.4218 0.025 Uiso 1 1 calc R . . . .
H30B H 0.4376 0.0092 0.4096 0.025 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 O4 98.46(7) . 2_566 ?
O1 Mn1 O5 95.43(7) . . ?
O1 Mn1 N1 95.98(7) . . ?
O1 Mn1 N2 159.21(7) . . ?
O1 Mn1 N3 91.92(7) . . ?
O4 Mn1 O5 87.37(6) 2_566 . ?
O4 Mn1 N1 163.74(6) 2_566 . ?
O4 Mn1 N2 95.73(7) 2_566 . ?
O4 Mn1 N3 81.82(7) 2_566 . ?
O5 Mn1 N1 83.87(7) . . ?
O5 Mn1 N2 100.34(7) . . ?
O5 Mn1 N3 167.73(6) . . ?
N1 Mn1 N2 72.52(7) . . ?
N1 Mn1 N3 105.16(7) . . ?
N3 Mn1 N2 75.12(7) . . ?
C5 Si1 C10 108.21(10) . . ?
C8 Si1 C5 109.01(13) . . ?
C8 Si1 C10 109.81(12) . . ?
C9 Si1 C5 110.25(12) . . ?
C9 Si1 C8 111.16(14) . . ?
C9 Si1 C10 108.36(12) . . ?
C1 O1 Mn1 124.10(15) . . ?
C16 O4 Mn1 133.85(14) . 2_566 ?
Mn1 O5 H5A 110.9 . . ?
Mn1 O5 H5B 109.8 . . ?
H5A O5 H5B 103.3 . . ?
C17 N1 Mn1 124.37(17) . . ?
C21 N1 Mn1 116.70(15) . . ?
C21 N1 C17 118.7(2) . . ?
C22 N2 Mn1 108.21(14) . . ?
C22 N2 C23 109.38(19) . . ?
C22 N2 C29 112.26(17) . . ?
C23 N2 Mn1 103.96(13) . . ?
C23 N2 C29 107.67(17) . . ?
C29 N2 Mn1 114.94(14) . . ?
C24 N3 Mn1 112.72(14) . . ?
C28 N3 Mn1 122.18(16) . . ?
C28 N3 C24 118.0(2) . . ?
O1 C1 C2 116.5(2) . . ?
O2 C1 O1 125.7(2) . . ?
O2 C1 C2 117.8(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 121.7(2) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 Si1 120.89(19) . . ?
C6 C5 Si1 122.29(18) . . ?
C6 C5 C4 116.8(2) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 120.0(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 120.90(17) . . ?
C15 C10 Si1 121.78(18) . . ?
C15 C10 C11 117.3(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C16 121.2(2) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 C16 120.25(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
O3 C16 O4 125.7(2) . . ?
O3 C16 C13 118.1(2) . . ?
O4 C16 C13 116.19(19) . . ?
N1 C17 H17 118.6 . . ?
N1 C17 C18 122.7(3) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
N1 C21 C20 121.4(2) . . ?
N1 C21 C22 117.5(2) . . ?
C20 C21 C22 121.0(2) . . ?
N2 C22 C21 111.72(19) . . ?
N2 C22 H22A 109.3 . . ?
N2 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N2 C23 H23A 109.8 . . ?
N2 C23 H23B 109.8 . . ?
N2 C23 C24 109.58(19) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
N3 C24 C23 114.08(19) . . ?
N3 C24 C25 122.6(2) . . ?
C25 C24 C23 123.4(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.6(2) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.3(2) . . ?
C28 C27 H27 120.9 . . ?
N3 C28 C27 123.1(2) . . ?
N3 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N2 C29 H29A 108.5 . . ?
N2 C29 H29B 108.5 . . ?
N2 C29 C30 114.89(18) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 C30 110.2(2) . 2_656 ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C30 C30 H30A 109.6 2_656 . ?
C30 C30 H30B 109.6 2_656 . ?
H30A C30 H30B 108.1 . . ?
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 2.1222(17) . ?
Mn1 O4 2.1355(16) 2_566 ?
Mn1 O5 2.2425(17) . ?
Mn1 N1 2.289(2) . ?
Mn1 N2 2.358(2) . ?
Mn1 N3 2.3026(19) . ?
Si1 C5 1.882(3) . ?
Si1 C8 1.878(3) . ?
Si1 C9 1.864(3) . ?
Si1 C10 1.885(2) . ?
O1 C1 1.270(3) . ?
O2 C1 1.246(3) . ?
O3 C16 1.258(3) . ?
O4 Mn1 2.1354(16) 2_566 ?
O4 C16 1.269(3) . ?
O5 H5A 0.8721 . ?
O5 H5B 0.8717 . ?
N1 C17 1.348(3) . ?
N1 C21 1.342(3) . ?
N2 C22 1.478(3) . ?
N2 C23 1.487(3) . ?
N2 C29 1.492(3) . ?
N3 C24 1.344(3) . ?
N3 C28 1.340(3) . ?
C1 C2 1.522(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C5 C6 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(3) . ?
C13 C14 1.396(3) . ?
C13 C16 1.511(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 C22 1.514(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.510(3) . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(3) . ?
C30 C30 1.531(4) 2_656 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
