#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:30:50 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/41/1554166.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_1554166
loop_
_publ_author_name
'Zaltariov, Mirela-Fernanda'
'Cazacu, Maria'
'Sacarescu, Liviu'
'Vlad, Angelica'
'Novitchi, Ghenadie'
'Train, Cyrille'
'Shova, Sergiu'
'Arion, Vladimir B.'
_publ_section_title
;
 Oxime-Bridged Mn6 Clusters Inserted in One-Dimensional Coordination
 Polymer
;
_journal_issue                   17
_journal_name_full               Macromolecules
_journal_page_first              6163
_journal_paper_doi               10.1021/acs.macromol.6b01149
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety
'C61 H67 Mn6 N7 O24 Si2, 1.2(H2 O), C7 H7 N O2'
_chemical_formula_sum            'C68 H76.4 Mn6 N8 O27.2 Si2'
_chemical_formula_weight         1826.79
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.62
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.029(5)
_cell_length_b                   25.005(5)
_cell_length_c                   19.750
_cell_measurement_reflns_used    483
_cell_measurement_temperature    244(60)
_cell_measurement_theta_max      29.4330
_cell_measurement_theta_min      2.2764
_cell_volume                     9050(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      244(60)
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00    2.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2409  -57.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   87.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2409    0.0000 -120.0000 131

#__ type_ start__ end____ width___ exp.time_
  3 omega   64.00   89.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2409  178.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0327590000
_diffrn_orient_matrix_UB_12      -0.0151143000
_diffrn_orient_matrix_UB_13      -0.0085669000
_diffrn_orient_matrix_UB_21      -0.0069644000
_diffrn_orient_matrix_UB_22      0.0080130000
_diffrn_orient_matrix_UB_23      0.0320267000
_diffrn_orient_matrix_UB_31      -0.0194200000
_diffrn_orient_matrix_UB_32      0.0226174000
_diffrn_orient_matrix_UB_33      -0.0170849000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2420
_diffrn_reflns_av_unetI/netI     0.2903
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16799
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        17.225
_diffrn_reflns_theta_max         17.225
_diffrn_reflns_theta_min         2.281
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.2381
_refine_ls_R_factor_gt           0.1067
_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)+(0.1057P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.3069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2254
_reflns_number_total             5418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma6b01149_si_002.cif
_cod_data_source_block           shi_687_mz
_cod_original_formula_sum        'C68 H76.40 Mn6 N8 O27.20 Si2'
_cod_database_code               1554166
_chemical_oxdiff_formula         'C60 H60 N7 O18 Si2 Mn6'
_chemical_oxdiff_usercomment     H2_0809
_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.
;
_reflns_odcompleteness_completeness 99.88
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O14-H14
 0.85 with sigma of 0.01
 N7-C49
 1.28 with sigma of 0.01
 O14-N7
 1.38 with sigma of 0.01
 N7-H14
 1.900728 with sigma of 0.02
 Mn5-H14
 3.150218 with sigma of 0.02
 O21-N8 \\sim O21X-N8
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uiso(C67) = Uiso(C62) = Uiso(C63) = Uiso(C64) = Uiso(C65) = Uiso(C66)
Uiso(O6W) = Uiso(O5W) = Uiso(O4W)
Uiso(O21) = Uiso(O21X)
4. Others
 Fixed Sof: O5W(0.4) H5WA(0.4) H5WB(0.4) O6W(0.4) H6WA(0.4) H6WB(0.4) O4W(0.4)
 H4WA(0.4) H4WB(0.4) O21(0.5) H21A(0.5) O21X(0.5) H21X(0.5)
 Fixed Uiso: O21(0.18484) O21X(0.18484)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O14(H14), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O4W(H4WA,H4WB), O20(H20), O21(H21A), O21X(H21X)
5.b Rotating group:
 O3W(H3WA,H3WB)
5.c Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C11(H11), C10(H10),
 C14(H14A), C19(H19), C16(H16), C17(H17), C18(H18), C21(H21), C25(H25),
 C24(H24), C23(H23), C26(H26), C28(H28), C33(H33), C32(H32), C31(H31), C30(H30),
  C35(H35), C39(H39), C38(H38), C37(H37), C40(H40), C42(H42), C45(H45),
 C46(H46), C47(H47), C44(H44), C49(H49), C64(H64), C63(H63), C66(H66), C65(H65),
  C68(H68)
5.e Fitted hexagon refined as free rotating group:
 C6(C1,C2,C3,C4,C5), C9(C8,C13,C12,C11,C10), C19(C20,C15,C16,C17,C18), C25(C24,
 C23,C22,C27,C26), C33(C32,C31,C30,C29,C34), C39(C38,C37,C36,C41,C40), C45(C46,
 C47,C48,C43,C44), C64(C63,C62,C67,C66,C65)
5.f Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2011-11-19
_olex2_submission_special_instructions 'No special instructions were received'
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
Mn1 Mn 0.0829(2) 0.17412(15) 0.5198(2) 0.0501(16) Uani 1 1 d . . . . .
Mn2 Mn 0.2102(2) 0.13989(16) 0.6591(2) 0.0576(16) Uani 1 1 d . . . . .
Mn3 Mn 0.1825(2) 0.26307(15) 0.6114(2) 0.0485(15) Uani 1 1 d . . . . .
Mn4 Mn 0.3490(2) 0.35650(17) 0.5563(2) 0.0599(16) Uani 1 1 d . . . . .
Mn5 Mn 0.2249(2) 0.38497(17) 0.4129(2) 0.0594(17) Uani 1 1 d D . . . .
Mn6 Mn 0.2517(2) 0.26346(16) 0.4702(2) 0.0500(15) Uani 1 1 d . . . . .
Si1 Si -0.2361(5) 0.2551(4) 0.4972(5) 0.081(3) Uani 1 1 d . . . . .
Si2 Si -0.3493(6) 0.2590(5) 0.5872(6) 0.109(4) Uani 1 1 d . . . . .
O1 O 0.0068(9) 0.1573(6) 0.4386(9) 0.056(6) Uani 1 1 d . . . . .
O1W O 0.2997(8) 0.1319(6) 0.5975(10) 0.067(6) Uani 1 1 d . U . . .
H1WA H 0.3393 0.1247 0.6278 0.101 Uiso 1 1 d R . . . .
H1WB H 0.3002 0.1573 0.5692 0.101 Uiso 1 1 d R . . . .
O2 O 0.1467(9) 0.2781(6) 0.5126(9) 0.040(5) Uani 1 1 d . U . . .
O2W O 0.1187(11) 0.1476(7) 0.7155(10) 0.092(8) Uani 1 1 d . . . . .
H2WA H 0.0873 0.1229 0.7029 0.138 Uiso 1 1 d R . . . .
H2WB H 0.1400 0.1501 0.7620 0.138 Uiso 1 1 d R . . . .
O3 O 0.2608(9) 0.0860(6) 0.7229(9) 0.067(6) Uani 1 1 d . . . . .
O3W O 0.3101(8) 0.3734(7) 0.3585(9) 0.063(6) Uani 1 1 d . . . . .
H3WA H 0.3359 0.4043 0.3543 0.095 Uiso 1 1 d GR . . . .
H3WB H 0.2913 0.3616 0.3131 0.095 Uiso 1 1 d GR . . . .
O4 O 0.0936(9) 0.1011(7) 0.5424(9) 0.063(6) Uani 1 1 d . . . . .
O5 O 0.2054(8) 0.3359(6) 0.6249(9) 0.051(6) Uani 1 1 d . . . . .
O6 O 0.2628(9) 0.1928(8) 0.7243(9) 0.062(6) Uani 1 1 d . . . . .
O7 O 0.4178(9) 0.3800(6) 0.6357(10) 0.076(7) Uani 1 1 d . . . . .
O8 O 0.2945(10) 0.2507(7) 0.5693(9) 0.056(6) Uani 1 1 d . . . . .
O9 O 0.1732(9) 0.4348(6) 0.3481(9) 0.063(6) Uani 1 1 d . . . . .
O10 O 0.3355(11) 0.4284(7) 0.5307(12) 0.088(8) Uani 1 1 d . . . . .
O11 O 0.2302(9) 0.1891(6) 0.4598(9) 0.063(6) Uani 1 1 d . U . . .
O12 O 0.1684(8) 0.3296(6) 0.3582(8) 0.044(5) Uani 1 1 d . . . . .
O13 O 0.1468(11) 0.5408(7) 0.5648(13) 0.096(8) Uani 1 1 d . . . . .
H13 H 0.1399 0.5101 0.5762 0.144 Uiso 1 1 calc GR . . . .
O14 O 0.1292(9) 0.3923(8) 0.4893(9) 0.090(8) Uani 1 1 d D . . . .
H14 H 0.1422 0.3663 0.5185 0.135 Uiso 1 1 d DR . . . .
O15 O 0.0135(8) 0.2004(6) 0.5769(9) 0.047(5) Uani 1 1 d . . . . .
O16 O 0.0818(9) 0.2691(6) 0.6383(8) 0.046(5) Uani 1 1 d . . . . .
O17 O -0.2880(15) 0.2706(9) 0.5488(13) 0.117(8) Uiso 1 1 d . . . . .
O18 O 0.3505(11) 0.2566(8) 0.4403(10) 0.076(7) Uani 1 1 d . . . . .
O19 O 0.4191(9) 0.3263(9) 0.4984(10) 0.078(7) Uani 1 1 d . . . . .
O22 O 0.1663(8) 0.1911(6) 0.5919(8) 0.041(5) Uani 1 1 d . . . . .
O23 O 0.2652(8) 0.3366(6) 0.4856(8) 0.046(5) Uani 1 1 d . . . . .
N1 N 0.0850(12) 0.2463(9) 0.4780(11) 0.063(8) Uani 1 1 d . . . . .
N2 N 0.1519(11) 0.0843(8) 0.5940(11) 0.047(6) Uani 1 1 d . U . . .
N3 N 0.2481(11) 0.2444(10) 0.7066(11) 0.053(7) Uani 1 1 d . . . . .
N4 N 0.3494(12) 0.2849(9) 0.6002(12) 0.055(8) Uani 1 1 d . . . . .
N5 N 0.2798(13) 0.4438(10) 0.4691(12) 0.066(8) Uani 1 1 d . . . . .
N6 N 0.1816(10) 0.2765(9) 0.3752(11) 0.039(6) Uani 1 1 d . U . . .
N7 N 0.1240(13) 0.4451(8) 0.5044(13) 0.077(8) Uani 1 1 d D . . . .
C6 C -0.0248(8) 0.2433(7) 0.3873(9) 0.052(9) Uiso 1 1 d . . . . .
C1 C -0.0383(9) 0.1893(7) 0.3947(9) 0.059(9) Uiso 1 1 d G . . . .
C2 C -0.1013(10) 0.1659(5) 0.3528(10) 0.070(10) Uiso 1 1 d G . . . .
H2 H -0.1103 0.1298 0.3578 0.084 Uiso 1 1 calc R . . . .
C3 C -0.1510(8) 0.1965(7) 0.3035(9) 0.072(10) Uiso 1 1 d G . . . .
H3 H -0.1932 0.1809 0.2755 0.086 Uiso 1 1 calc R . . . .
C4 C -0.1376(9) 0.2506(7) 0.2961(8) 0.053(9) Uiso 1 1 d G . . . .
H4 H -0.1708 0.2711 0.2631 0.063 Uiso 1 1 calc R . . . .
C5 C -0.0745(10) 0.2740(5) 0.3380(10) 0.062(9) Uiso 1 1 d G . . . .
H5 H -0.0655 0.3101 0.3330 0.075 Uiso 1 1 calc R . . . .
C7 C 0.0398(14) 0.2687(10) 0.4260(14) 0.047(8) Uiso 1 1 d . . . . .
H7 H 0.0498 0.3031 0.4132 0.057 Uiso 1 1 calc R . . . .
C9 C 0.3151(10) 0.0069(8) 0.7645(9) 0.070(10) Uiso 1 1 d . . . . .
H9 H 0.3443 0.0250 0.8030 0.083 Uiso 1 1 calc R . . . .
C8 C 0.2643(11) 0.0349(6) 0.7129(11) 0.047(8) Uiso 1 1 d G . . . .
C13 C 0.2206(9) 0.0080(8) 0.6553(9) 0.056(9) Uiso 1 1 d G . . . .
C12 C 0.2276(10) -0.0470(8) 0.6492(9) 0.079(10) Uiso 1 1 d G . . . .
H12 H 0.1984 -0.0651 0.6107 0.095 Uiso 1 1 calc R . . . .
C11 C 0.2784(11) -0.0751(6) 0.7008(11) 0.088(11) Uiso 1 1 d G . . . .
H11 H 0.2831 -0.1119 0.6968 0.105 Uiso 1 1 calc R . . . .
C10 C 0.3221(9) -0.0481(7) 0.7584(9) 0.077(10) Uiso 1 1 d G . . . .
H10 H 0.3561 -0.0668 0.7929 0.092 Uiso 1 1 calc R . . . .
C14 C 0.1654(13) 0.0314(10) 0.6013(13) 0.046(8) Uiso 1 1 d . . . . .
H14A H 0.1361 0.0086 0.5682 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3179(10) 0.3663(9) 0.8034(9) 0.097(12) Uiso 1 1 d . . . . .
H19 H 0.3426 0.3496 0.8451 0.116 Uiso 1 1 calc R . . . .
C20 C 0.2795(11) 0.3359(6) 0.7466(12) 0.060(9) Uiso 1 1 d G . . . .
C15 C 0.2426(10) 0.3608(8) 0.6842(9) 0.058(9) Uiso 1 1 d G . . . .
C16 C 0.2441(10) 0.4162(8) 0.6788(10) 0.090(11) Uiso 1 1 d G . . . .
H16 H 0.2194 0.4329 0.6371 0.108 Uiso 1 1 calc R . . . .
C17 C 0.2825(12) 0.4466(6) 0.7356(13) 0.116(13) Uiso 1 1 d G . . . .
H17 H 0.2835 0.4837 0.7320 0.139 Uiso 1 1 calc R . . . .
C18 C 0.3194(11) 0.4217(9) 0.7980(10) 0.108(12) Uiso 1 1 d G . . . .
H18 H 0.3451 0.4420 0.8360 0.130 Uiso 1 1 calc R . . . .
C21 C 0.2819(16) 0.2761(12) 0.7530(18) 0.074(11) Uiso 1 1 d . . . . .
H21 H 0.3107 0.2615 0.7945 0.088 Uiso 1 1 calc R . . . .
C25 C 0.5546(10) 0.3018(9) 0.8047(9) 0.096(12) Uiso 1 1 d . . . . .
H25 H 0.5867 0.2848 0.8425 0.115 Uiso 1 1 calc R . . . .
C24 C 0.5598(10) 0.3566(9) 0.7957(10) 0.100(12) Uiso 1 1 d G . . . .
H24 H 0.5953 0.3763 0.8274 0.120 Uiso 1 1 calc R . . . .
C23 C 0.5118(11) 0.3820(6) 0.7392(11) 0.096(12) Uiso 1 1 d G . . . .
H23 H 0.5153 0.4187 0.7332 0.115 Uiso 1 1 calc R . . . .
C22 C 0.4587(10) 0.3526(7) 0.6918(9) 0.043(8) Uiso 1 1 d G . . . .
C27 C 0.4535(9) 0.2977(7) 0.7008(10) 0.051(8) Uiso 1 1 d G . . . .
C26 C 0.5015(11) 0.2723(6) 0.7572(11) 0.097(12) Uiso 1 1 d G . . . .
H26 H 0.4980 0.2356 0.7633 0.116 Uiso 1 1 calc R . . . .
C28 C 0.3935(14) 0.2671(11) 0.6557(15) 0.050(9) Uiso 1 1 d . . . . .
H28 H 0.3873 0.2320 0.6686 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2134(10) 0.5725(7) 0.3987(9) 0.085(11) Uiso 1 1 d . . . . .
H33 H 0.2440 0.5926 0.4342 0.102 Uiso 1 1 calc R . . . .
C32 C 0.1639(11) 0.5979(5) 0.3433(11) 0.094(11) Uiso 1 1 d G . . . .
H32 H 0.1614 0.6350 0.3418 0.112 Uiso 1 1 calc R . . . .
C31 C 0.1180(9) 0.5678(7) 0.2903(9) 0.087(11) Uiso 1 1 d G . . . .
H31 H 0.0849 0.5848 0.2533 0.104 Uiso 1 1 calc R . . . .
C30 C 0.1217(9) 0.5123(7) 0.2926(8) 0.056(9) Uiso 1 1 d G . . . .
H30 H 0.0910 0.4922 0.2571 0.067 Uiso 1 1 calc R . . . .
C29 C 0.1712(10) 0.4869(5) 0.3479(10) 0.043(8) Uiso 1 1 d G . . . .
C34 C 0.2170(9) 0.5169(7) 0.4010(8) 0.043(8) Uiso 1 1 d G . . . .
C35 C 0.2680(17) 0.4931(13) 0.4581(17) 0.077(11) Uiso 1 1 d . . . . .
H35 H 0.2961 0.5163 0.4914 0.093 Uiso 1 1 calc R . . . .
C39 C 0.1042(10) 0.0987(8) 0.3006(10) 0.101(12) Uiso 1 1 d . . . . .
H39 H 0.0758 0.0775 0.2648 0.121 Uiso 1 1 calc R . . . .
C38 C 0.1420(11) 0.0755(5) 0.3639(11) 0.100(12) Uiso 1 1 d G . . . .
H38 H 0.1389 0.0389 0.3705 0.120 Uiso 1 1 calc R . . . .
C37 C 0.1844(10) 0.1071(8) 0.4173(9) 0.060(9) Uiso 1 1 d G . . . .
H37 H 0.2097 0.0916 0.4597 0.073 Uiso 1 1 calc R . . . .
C36 C 0.1891(9) 0.1619(7) 0.4074(9) 0.071(10) Uiso 1 1 d G . . . .
C41 C 0.1513(11) 0.1851(5) 0.3441(11) 0.061(9) Uiso 1 1 d G . . . .
C40 C 0.1088(10) 0.1535(8) 0.2907(8) 0.071(10) Uiso 1 1 d G . . . .
H40 H 0.0835 0.1690 0.2483 0.086 Uiso 1 1 calc R . . . .
C42 C 0.1472(13) 0.2420(9) 0.3313(14) 0.038(8) Uiso 1 1 d . . . . .
H42 H 0.1178 0.2541 0.2885 0.046 Uiso 1 1 calc R . . . .
C45 C 0.0131(11) 0.6310(6) 0.4615(11) 0.080(10) Uiso 1 1 d . . . . .
H45 H -0.0005 0.6665 0.4637 0.096 Uiso 1 1 calc R . . . .
C46 C -0.0232(9) 0.5991(8) 0.4052(9) 0.077(10) Uiso 1 1 d G . . . .
H46 H -0.0610 0.6134 0.3698 0.092 Uiso 1 1 calc R . . . .
C47 C -0.0028(10) 0.5460(7) 0.4019(9) 0.077(10) Uiso 1 1 d G . . . .
H47 H -0.0271 0.5247 0.3643 0.092 Uiso 1 1 calc R . . . .
C48 C 0.0538(11) 0.5247(6) 0.4549(11) 0.057(9) Uiso 1 1 d G . . . .
C43 C 0.0900(9) 0.5566(8) 0.5112(9) 0.067(10) Uiso 1 1 d G . . . .
C44 C 0.0697(10) 0.6097(7) 0.5145(9) 0.073(10) Uiso 1 1 d G . . . .
H44 H 0.0939 0.6310 0.5522 0.088 Uiso 1 1 calc R . . . .
C49 C 0.0778(14) 0.4683(11) 0.4537(15) 0.069(10) Uiso 1 1 d D . . . .
H49 H 0.0579 0.4484 0.4132 0.083 Uiso 1 1 calc R . . . .
C50 C 0.0272(17) 0.2405(12) 0.6207(16) 0.045(9) Uiso 1 1 d . . . . .
C51 C -0.0332(13) 0.2515(10) 0.6559(13) 0.048(8) Uiso 1 1 d . . . . .
H51A H -0.0336 0.2896 0.6653 0.057 Uiso 1 1 calc R . . . .
H51B H -0.0211 0.2333 0.7009 0.057 Uiso 1 1 calc R . . . .
C52 C -0.1146(14) 0.2340(11) 0.6131(14) 0.066(9) Uiso 1 1 d . . . . .
H52A H -0.1160 0.1959 0.6033 0.079 Uiso 1 1 calc R . . . .
H52B H -0.1484 0.2415 0.6408 0.079 Uiso 1 1 calc R . . . .
C53 C -0.1358(13) 0.2648(10) 0.5456(13) 0.056(9) Uiso 1 1 d . . . . .
H53A H -0.1059 0.2533 0.5156 0.068 Uiso 1 1 calc R . . . .
H53B H -0.1265 0.3025 0.5556 0.068 Uiso 1 1 calc R . . . .
C54 C -0.2592(18) 0.3022(12) 0.4190(18) 0.121(13) Uiso 1 1 d . . . . .
H54A H -0.2267 0.2959 0.3903 0.182 Uiso 1 1 d R . . . .
H54B H -0.2542 0.3385 0.4354 0.182 Uiso 1 1 d R . . . .
H54C H -0.3086 0.2961 0.3919 0.182 Uiso 1 1 d R . . . .
C55 C -0.2505(16) 0.1825(11) 0.4676(16) 0.094(11) Uiso 1 1 d . . . . .
H55A H -0.2463 0.1599 0.5078 0.141 Uiso 1 1 d R . . . .
H55B H -0.2143 0.1725 0.4442 0.141 Uiso 1 1 d R . . . .
H55C H -0.2983 0.1785 0.4359 0.141 Uiso 1 1 d R . . . .
C56 C -0.351(2) 0.3176(16) 0.640(2) 0.173(18) Uiso 1 1 d . . . . .
H56A H -0.3220 0.3113 0.6869 0.260 Uiso 1 1 d R . . . .
H56B H -0.4000 0.3257 0.6395 0.260 Uiso 1 1 d R . . . .
H56C H -0.3305 0.3472 0.6201 0.260 Uiso 1 1 d R . . . .
C57 C -0.325(2) 0.1984(17) 0.649(2) 0.21(2) Uiso 1 1 d . . . . .
H57A H -0.3312 0.1662 0.6220 0.310 Uiso 1 1 d R . . . .
H57B H -0.3561 0.1976 0.6803 0.310 Uiso 1 1 d R . . . .
H57C H -0.2750 0.2013 0.6767 0.310 Uiso 1 1 d R . . . .
C58 C -0.4388(15) 0.2474(11) 0.5198(15) 0.082(11) Uiso 1 1 d . . . . .
H58A H -0.4373 0.2125 0.4990 0.099 Uiso 1 1 calc R . . . .
H58B H -0.4771 0.2465 0.5438 0.099 Uiso 1 1 calc R . . . .
C59 C 0.5405(16) 0.2878(12) 0.4617(16) 0.092(11) Uiso 1 1 d . . . . .
H59A H 0.5742 0.2861 0.4327 0.111 Uiso 1 1 calc R . . . .
H59B H 0.5424 0.3236 0.4812 0.111 Uiso 1 1 calc R . . . .
C60 C 0.4616(18) 0.2751(13) 0.4167(18) 0.105(12) Uiso 1 1 d . . . . .
H60A H 0.4513 0.2967 0.3743 0.126 Uiso 1 1 calc R . . . .
H60B H 0.4595 0.2379 0.4025 0.126 Uiso 1 1 calc R . . . .
C61 C 0.404(2) 0.2852(15) 0.454(2) 0.070(12) Uiso 1 1 d . . . . .
O5W O 0.435(3) 0.023(2) 0.531(3) 0.125(12) Uiso 0.4 1 d . . P . .
H5WA H 0.4178 -0.0087 0.5305 0.187 Uiso 0.4 1 d R . P . .
H5WB H 0.4750 0.0087 0.5272 0.187 Uiso 0.4 1 d R . P . .
O6W O 0.427(3) 0.132(2) 0.721(3) 0.125(12) Uiso 0.4 1 d . . P . .
H6WA H 0.4267 0.1127 0.7566 0.187 Uiso 0.4 1 d R . P . .
H6WB H 0.4569 0.1183 0.6995 0.187 Uiso 0.4 1 d R . P . .
O4W O 0.438(3) 0.426(2) 0.412(3) 0.125(12) Uiso 0.4 1 d . . P . .
H4WA H 0.4421 0.3948 0.4253 0.187 Uiso 0.4 1 d R . P . .
H4WB H 0.4216 0.4427 0.4430 0.187 Uiso 0.4 1 d R . P . .
O20 O 0.0119(14) 0.0835(10) 0.6720(15) 0.163(11) Uiso 1 1 d . . . . .
H20 H 0.0036 0.0917 0.6298 0.245 Uiso 1 1 d R . . . .
N8 N -0.0758(19) 0.0800(12) 0.5512(19) 0.135(12) Uiso 1 1 d D . . . .
C64 C -0.1114(19) 0.0777(9) 0.7840(11) 0.137(6) Uiso 1 1 d . . . . .
H64 H -0.1098 0.0784 0.8314 0.164 Uiso 1 1 calc R . . . .
C63 C -0.0473(13) 0.0818(9) 0.7634(16) 0.137(6) Uiso 1 1 d G . . . .
H63 H -0.0028 0.0852 0.7971 0.164 Uiso 1 1 calc R . . . .
C62 C -0.0497(14) 0.0807(9) 0.6925(19) 0.137(6) Uiso 1 1 d G . . . .
C67 C -0.116(2) 0.0757(9) 0.6420(12) 0.137(6) Uiso 1 1 d G . . . .
C66 C -0.1804(14) 0.0716(9) 0.6626(15) 0.137(6) Uiso 1 1 d G . . . .
H66 H -0.2249 0.0682 0.6289 0.164 Uiso 1 1 calc R . . . .
C65 C -0.1780(13) 0.0726(9) 0.7335(18) 0.137(6) Uiso 1 1 d G . . . .
H65 H -0.2209 0.0699 0.7473 0.164 Uiso 1 1 calc R . . . .
C68 C -0.132(2) 0.0715(14) 0.573(2) 0.125(14) Uiso 1 1 d . . . . .
H68 H -0.1781 0.0635 0.5440 0.151 Uiso 1 1 calc R . . . .
O21 O -0.067(3) 0.062(2) 0.476(2) 0.185 Uiso 0.5 1 d D . P A 1
H21A H -0.0456 0.0856 0.4612 0.277 Uiso 0.5 1 d R . P A 1
O21X O -0.098(3) 0.085(3) 0.468(2) 0.185 Uiso 0.5 1 d D . P A 2
H21X H -0.0708 0.1058 0.4563 0.277 Uiso 0.5 1 d R . P A 2
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
O1 Mn1 Mn3 147.6(5) .
O1 Mn1 O15 94.4(7) .
O1 Mn1 N1 86.9(8) .
O4 Mn1 Mn3 122.7(5) .
O4 Mn1 O1 89.7(7) .
O4 Mn1 O15 103.0(8) .
O4 Mn1 N1 165.4(9) .
O15 Mn1 Mn3 80.6(5) .
O22 Mn1 Mn3 31.8(4) .
O22 Mn1 O1 172.3(8) .
O22 Mn1 O4 91.4(7) .
O22 Mn1 O15 92.8(7) .
O22 Mn1 N1 90.1(8) .
N1 Mn1 Mn3 61.5(6) .
N1 Mn1 O15 91.4(8) .
O1W Mn2 Mn3 90.9(4) .
O2W Mn2 Mn3 88.6(4) .
O2W Mn2 O1W 177.8(6) .
O3 Mn2 Mn3 151.3(5) .
O3 Mn2 O1W 88.5(7) .
O3 Mn2 O2W 93.0(7) .
O3 Mn2 O6 88.0(8) .
O3 Mn2 N2 91.6(8) .
O6 Mn2 Mn3 63.5(6) .
O6 Mn2 O1W 95.0(7) .
O6 Mn2 O2W 86.7(8) .
O6 Mn2 N2 177.1(9) .
O22 Mn2 Mn3 29.8(5) .
O22 Mn2 O1W 86.5(7) .
O22 Mn2 O2W 91.9(7) .
O22 Mn2 O3 175.0(8) .
O22 Mn2 O6 93.2(8) .
O22 Mn2 N2 87.5(8) .
N2 Mn2 Mn3 117.1(6) .
N2 Mn2 O1W 87.9(7) .
N2 Mn2 O2W 90.4(8) .
Mn1 Mn3 Mn2 61.29(12) .
O2 Mn3 Mn1 64.1(5) .
O2 Mn3 Mn2 118.0(5) .
O2 Mn3 O8 77.8(6) .
O2 Mn3 O16 98.2(7) .
O2 Mn3 N3 162.7(8) .
O5 Mn3 Mn1 147.8(5) .
O5 Mn3 Mn2 150.9(5) .
O5 Mn3 O2 87.6(7) .
O5 Mn3 O8 88.9(7) .
O5 Mn3 O16 95.0(7) .
O5 Mn3 N3 91.8(9) .
O8 Mn3 Mn1 99.0(4) .
O8 Mn3 Mn2 83.8(4) .
O16 Mn3 Mn1 75.6(5) .
O16 Mn3 Mn2 94.7(5) .
O16 Mn3 O8 174.3(6) .
O22 Mn3 Mn1 32.2(4) .
O22 Mn3 Mn2 30.2(5) .
O22 Mn3 O2 89.2(7) .
O22 Mn3 O5 174.0(8) .
O22 Mn3 O8 85.4(6) .
O22 Mn3 O16 90.6(7) .
O22 Mn3 N3 89.7(9) .
N3 Mn3 Mn1 119.8(8) .
N3 Mn3 Mn2 59.6(7) .
N3 Mn3 O8 84.9(7) .
N3 Mn3 O16 99.0(8) .
O7 Mn4 Mn6 150.2(6) .
O7 Mn4 O10 86.4(8) .
O7 Mn4 O19 99.6(8) .
O7 Mn4 O23 168.3(9) .
O7 Mn4 N4 89.9(9) .
O10 Mn4 Mn6 122.9(6) .
O10 Mn4 O19 104.9(9) .
O10 Mn4 O23 91.5(7) .
O10 Mn4 N4 165.8(10) .
O19 Mn4 Mn6 79.1(6) .
O23 Mn4 Mn6 32.0(4) .
O23 Mn4 O19 92.1(7) .
O23 Mn4 N4 89.3(9) .
N4 Mn4 Mn6 60.4(7) .
N4 Mn4 O19 89.2(9) .
O3W Mn5 Mn6 88.9(5) .
O3W Mn5 O14 174.1(6) .
O9 Mn5 Mn6 150.6(5) .
O9 Mn5 O3W 94.3(7) .
O9 Mn5 O12 89.0(7) .
O9 Mn5 O14 91.6(7) .
O9 Mn5 O23 170.7(8) .
O9 Mn5 N5 89.4(9) .
O12 Mn5 Mn6 61.7(5) .
O12 Mn5 O3W 90.3(7) .
O12 Mn5 O14 90.2(7) .
O12 Mn5 N5 177.8(9) .
O14 Mn5 Mn6 86.2(4) .
O23 Mn5 Mn6 29.9(5) .
O23 Mn5 O3W 95.0(7) .
O23 Mn5 O12 91.0(7) .
O23 Mn5 O14 79.1(7) .
O23 Mn5 N5 90.2(9) .
N5 Mn5 Mn6 119.7(8) .
N5 Mn5 O3W 91.4(8) .
N5 Mn5 O14 88.2(8) .
Mn4 Mn6 Mn5 60.81(13) .
O2 Mn6 Mn4 97.0(4) .
O2 Mn6 Mn5 84.9(4) .
O8 Mn6 Mn4 63.4(6) .
O8 Mn6 Mn5 119.5(5) .
O8 Mn6 O2 80.5(7) .
O8 Mn6 O18 96.0(8) .
O8 Mn6 N6 164.2(8) .
O11 Mn6 Mn4 148.5(5) .
O11 Mn6 Mn5 150.6(5) .
O11 Mn6 O2 90.7(7) .
O11 Mn6 O8 88.1(8) .
O11 Mn6 O18 94.2(8) .
O11 Mn6 N6 89.4(8) .
O18 Mn6 Mn4 77.0(6) .
O18 Mn6 Mn5 92.6(6) .
O18 Mn6 O2 173.9(7) .
O23 Mn6 Mn4 32.4(4) .
O23 Mn6 Mn5 30.2(5) .
O23 Mn6 O2 83.3(6) .
O23 Mn6 O8 89.7(7) .
O23 Mn6 O11 173.8(8) .
O23 Mn6 O18 91.8(8) .
O23 Mn6 N6 91.2(8) .
N6 Mn6 Mn4 121.7(7) .
N6 Mn6 Mn5 61.3(7) .
N6 Mn6 O2 84.0(7) .
N6 Mn6 O18 99.7(8) .
O17 Si1 C53 110.3(13) .
O17 Si1 C54 108.1(14) .
O17 Si1 C55 110.8(14) .
C54 Si1 C53 108.1(14) .
C54 Si1 C55 111.1(14) .
C55 Si1 C53 108.5(13) .
O17 Si2 C56 104.6(17) .
O17 Si2 C57 111.6(18) .
O17 Si2 C58 109.5(14) .
C56 Si2 C57 108(2) .
C56 Si2 C58 112.5(17) .
C58 Si2 C57 110.4(17) .
C1 O1 Mn1 129.5(13) .
Mn2 O1W H1WA 106.4 .
Mn2 O1W H1WB 114.4 .
H1WA O1W H1WB 117.4 .
Mn3 O2 Mn6 103.0(7) .
N1 O2 Mn3 113.4(13) .
N1 O2 Mn6 113.7(12) .
Mn2 O2W H2WA 111.0 .
Mn2 O2W H2WB 107.8 .
H2WA O2W H2WB 116.0 .
C8 O3 Mn2 128.9(15) .
Mn5 O3W H3WA 114.4 .
Mn5 O3W H3WB 112.0 .
H3WA O3W H3WB 104.7 .
N2 O4 Mn1 119.6(14) .
C15 O5 Mn3 128.3(14) .
N3 O6 Mn2 116.7(15) .
C22 O7 Mn4 130.7(14) .
Mn6 O8 Mn3 98.7(7) .
N4 O8 Mn3 113.1(13) .
N4 O8 Mn6 114.5(14) .
C29 O9 Mn5 132.8(14) .
N5 O10 Mn4 120.3(15) .
C36 O11 Mn6 131.2(15) .
N6 O12 Mn5 121.7(13) .
C43 O13 H13 109.5 .
Mn5 O14 H14 102.2 .
N7 O14 Mn5 107.0(13) .
N7 O14 H14 127.6 .
C50 O15 Mn1 124.4(18) .
C50 O16 Mn3 129.5(19) .
Si2 O17 Si1 153.8(17) .
C61 O18 Mn6 130(3) .
C61 O19 Mn4 125(2) .
Mn2 O22 Mn1 120.6(8) .
Mn3 O22 Mn1 116.0(7) .
Mn3 O22 Mn2 120.1(8) .
Mn5 O23 Mn4 119.2(8) .
Mn6 O23 Mn4 115.6(7) .
Mn6 O23 Mn5 119.9(8) .
O2 N1 Mn1 114.3(13) .
C7 N1 Mn1 130.3(19) .
C7 N1 O2 115(2) .
O4 N2 Mn2 117.7(15) .
C14 N2 Mn2 123.6(18) .
C14 N2 O4 119(2) .
O6 N3 Mn3 119.9(16) .
C21 N3 Mn3 127(2) .
C21 N3 O6 113(2) .
O8 N4 Mn4 117.2(15) .
C28 N4 Mn4 128(2) .
C28 N4 O8 115(2) .
O10 N5 Mn5 115.9(17) .
C35 N5 Mn5 126(2) .
C35 N5 O10 118(3) .
O12 N6 Mn6 114.5(15) .
C42 N6 Mn6 127.9(18) .
C42 N6 O12 117.5(19) .
C49 N7 O14 110(2) .
C1 C6 C5 120.0 .
C1 C6 C7 122.5(17) .
C5 C6 C7 117.4(17) .
O1 C1 C6 123.8(15) .
O1 C1 C2 116.2(15) .
C6 C1 C2 120.0 .
C1 C2 H2 120.0 .
C1 C2 C3 120.0 .
C3 C2 H2 120.0 .
C2 C3 H3 120.0 .
C4 C3 C2 120.0 .
C4 C3 H3 120.0 .
C3 C4 H4 120.0 .
C3 C4 C5 120.0 .
C5 C4 H4 120.0 .
C6 C5 H5 120.0 .
C4 C5 C6 120.0 .
C4 C5 H5 120.0 .
N1 C7 C6 123(2) .
N1 C7 H7 118.7 .
C6 C7 H7 118.7 .
C8 C9 H9 120.0 .
C8 C9 C10 120.0 .
C10 C9 H9 120.0 .
O3 C8 C9 116.0(16) .
O3 C8 C13 124.0(16) .
C13 C8 C9 120.0 .
C8 C13 C14 125.4(17) .
C12 C13 C8 120.0 .
C12 C13 C14 114.6(17) .
C13 C12 H12 120.0 .
C13 C12 C11 120.0 .
C11 C12 H12 120.0 .
C12 C11 H11 120.0 .
C10 C11 C12 120.0 .
C10 C11 H11 120.0 .
C9 C10 H10 120.0 .
C11 C10 C9 120.0 .
C11 C10 H10 120.0 .
N2 C14 C13 125(2) .
N2 C14 H14A 117.6 .
C13 C14 H14A 117.6 .
C20 C19 H19 120.0 .
C20 C19 C18 120.0 .
C18 C19 H19 120.0 .
C19 C20 C21 119(2) .
C15 C20 C19 120.0 .
C15 C20 C21 121(2) .
O5 C15 C20 125.8(17) .
O5 C15 C16 114.2(17) .
C20 C15 C16 120.0 .
C15 C16 H16 120.0 .
C17 C16 C15 120.0 .
C17 C16 H16 120.0 .
C16 C17 H17 120.0 .
C18 C17 C16 120.0 .
C18 C17 H17 120.0 .
C19 C18 H18 120.0 .
C17 C18 C19 120.0 .
C17 C18 H18 120.0 .
N3 C21 C20 125(3) .
N3 C21 H21 117.5 .
C20 C21 H21 117.5 .
C24 C25 H25 120.0 .
C24 C25 C26 120.0 .
C26 C25 H25 120.0 .
C25 C24 H24 120.0 .
C25 C24 C23 120.0 .
C23 C24 H24 120.0 .
C24 C23 H23 120.0 .
C24 C23 C22 120.0 .
C22 C23 H23 120.0 .
O7 C22 C23 115.9(16) .
O7 C22 C27 124.0(15) .
C27 C22 C23 120.0 .
C22 C27 C28 120.7(17) .
C26 C27 C22 120.0 .
C26 C27 C28 119.0(17) .
C25 C26 H26 120.0 .
C27 C26 C25 120.0 .
C27 C26 H26 120.0 .
N4 C28 C27 125(3) .
N4 C28 H28 117.6 .
C27 C28 H28 117.6 .
C32 C33 H33 120.0 .
C32 C33 C34 120.0 .
C34 C33 H33 120.0 .
C33 C32 H32 120.0 .
C33 C32 C31 120.0 .
C31 C32 H32 120.0 .
C32 C31 H31 120.0 .
C30 C31 C32 120.0 .
C30 C31 H31 120.0 .
C31 C30 H30 120.0 .
C29 C30 C31 120.0 .
C29 C30 H30 120.0 .
O9 C29 C30 118.2(15) .
O9 C29 C34 121.8(15) .
C34 C29 C30 120.0 .
C33 C34 C35 117.8(19) .
C29 C34 C33 120.0 .
C29 C34 C35 122.2(19) .
N5 C35 C34 127(3) .
N5 C35 H35 116.4 .
C34 C35 H35 116.4 .
C38 C39 H39 120.0 .
C38 C39 C40 120.0 .
C40 C39 H39 120.0 .
C39 C38 H38 120.0 .
C39 C38 C37 120.0 .
C37 C38 H38 120.0 .
C38 C37 H37 120.0 .
C36 C37 C38 120.0 .
C36 C37 H37 120.0 .
O11 C36 C37 116.6(17) .
O11 C36 C41 123.4(17) .
C37 C36 C41 120.0 .
C36 C41 C42 124.0(18) .
C40 C41 C36 120.0 .
C40 C41 C42 115.8(18) .
C39 C40 H40 120.0 .
C41 C40 C39 120.0 .
C41 C40 H40 120.0 .
N6 C42 C41 124(2) .
N6 C42 H42 118.1 .
C41 C42 H42 118.1 .
C46 C45 H45 120.0 .
C46 C45 C44 120.0 .
C44 C45 H45 120.0 .
C45 C46 H46 120.0 .
C47 C46 C45 120.0 .
C47 C46 H46 120.0 .
C46 C47 H47 120.0 .
C46 C47 C48 120.0 .
C48 C47 H47 120.0 .
C47 C48 C49 122.1(17) .
C43 C48 C47 120.0 .
C43 C48 C49 117.9(17) .
O13 C43 C48 125.4(17) .
O13 C43 C44 114.6(17) .
C44 C43 C48 120.0 .
C45 C44 H44 120.0 .
C43 C44 C45 120.0 .
C43 C44 H44 120.0 .
N7 C49 C48 124(2) .
N7 C49 H49 117.8 .
C48 C49 H49 117.8 .
O15 C50 C51 114(3) .
O16 C50 O15 130(3) .
O16 C50 C51 117(3) .
C50 C51 H51A 108.1 .
C50 C51 H51B 108.1 .
C50 C51 C52 117(2) .
H51A C51 H51B 107.3 .
C52 C51 H51A 108.1 .
C52 C51 H51B 108.1 .
C51 C52 H52A 110.0 .
C51 C52 H52B 110.0 .
H52A C52 H52B 108.4 .
C53 C52 C51 109(2) .
C53 C52 H52A 110.0 .
C53 C52 H52B 110.0 .
Si1 C53 H53A 109.2 .
Si1 C53 H53B 109.2 .
C52 C53 Si1 112.0(18) .
C52 C53 H53A 109.2 .
C52 C53 H53B 109.2 .
H53A C53 H53B 107.9 .
Si1 C54 H54A 109.5 .
Si1 C54 H54B 109.4 .
Si1 C54 H54C 109.5 .
H54A C54 H54B 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
Si1 C55 H55A 109.4 .
Si1 C55 H55B 109.5 .
Si1 C55 H55C 109.4 .
H55A C55 H55B 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
Si2 C56 H56A 109.5 .
Si2 C56 H56B 109.6 .
Si2 C56 H56C 109.3 .
H56A C56 H56B 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
Si2 C57 H57A 109.2 .
Si2 C57 H57B 109.8 .
Si2 C57 H57C 109.4 .
H57A C57 H57B 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
Si2 C58 H58A 108.3 .
Si2 C58 H58B 108.3 .
H58A C58 H58B 107.4 .
C59 C58 Si2 116(2) 1_455
C59 C58 H58A 108.3 1_455
C59 C58 H58B 108.3 1_455
C58 C59 H59A 110.0 1_655
C58 C59 H59B 110.0 1_655
C58 C59 C60 108(3) 1_655
H59A C59 H59B 108.4 .
C60 C59 H59A 110.0 .
C60 C59 H59B 110.0 .
C59 C60 H60A 108.7 .
C59 C60 H60B 108.7 .
H60A C60 H60B 107.6 .
C61 C60 C59 114(3) .
C61 C60 H60A 108.7 .
C61 C60 H60B 108.7 .
O18 C61 O19 128(4) .
O18 C61 C60 119(4) .
O19 C61 C60 113(3) .
H5WA O5W H5WB 88.3 .
H6WA O6W H6WB 109.2 .
H4WA O4W H4WB 104.2 .
C62 O20 H20 111.7 .
C68 N8 O21 125(4) .
C68 N8 O21X 110(4) .
C63 C64 H64 120.0 .
C63 C64 C65 120.0 .
C65 C64 H64 120.0 .
C64 C63 H63 120.0 .
C62 C63 C64 120.0 .
C62 C63 H63 120.0 .
O20 C62 C63 121(3) .
O20 C62 C67 119(3) .
C63 C62 C67 120.0 .
C66 C67 C62 120.0 .
C68 C67 C62 131(3) .
C68 C67 C66 109(3) .
C67 C66 H66 120.0 .
C67 C66 C65 120.0 .
C65 C66 H66 120.0 .
C64 C65 H65 120.0 .
C66 C65 C64 120.0 .
C66 C65 H65 120.0 .
N8 C68 C67 111(4) .
N8 C68 H68 124.5 .
C67 C68 H68 124.5 .
N8 O21 H21A 108.5 .
N8 O21X H21X 108.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn3 3.156(5) .
Mn1 O1 1.898(16) .
Mn1 O4 1.877(17) .
Mn1 O15 2.061(18) .
Mn1 O22 1.872(15) .
Mn1 N1 1.99(2) .
Mn2 Mn3 3.223(6) .
Mn2 O1W 2.353(17) .
Mn2 O2W 2.31(2) .
Mn2 O3 1.918(17) .
Mn2 O6 1.928(17) .
Mn2 O22 1.872(14) .
Mn2 N2 2.01(2) .
Mn3 O2 1.922(16) .
Mn3 O5 1.875(15) .
Mn3 O8 2.51(2) .
Mn3 O16 2.127(18) .
Mn3 O22 1.849(15) .
Mn3 N3 2.01(2) .
Mn4 Mn6 3.169(6) .
Mn4 O7 1.847(16) .
Mn4 O10 1.87(2) .
Mn4 O19 2.12(2) .
Mn4 O23 1.882(15) .
Mn4 N4 1.99(2) .
Mn5 Mn6 3.234(6) .
Mn5 O3W 2.191(17) .
Mn5 O9 1.865(15) .
Mn5 O12 1.902(15) .
Mn5 O14 2.666(16) .
Mn5 O23 1.876(15) .
Mn5 N5 1.97(2) .
Mn6 O2 2.394(17) .
Mn6 O8 1.934(16) .
Mn6 O11 1.903(17) .
Mn6 O18 2.12(2) .
Mn6 O23 1.861(15) .
Mn6 N6 2.01(2) .
Si1 O17 1.64(3) .
Si1 C53 1.91(2) .
Si1 C54 1.90(3) .
Si1 C55 1.90(3) .
Si2 O17 1.58(3) .
Si2 C56 1.80(4) .
Si2 C57 1.93(4) .
Si2 C58 1.88(3) .
O1 C1 1.314(18) .
O1W H1WA 0.8445 .
O1W H1WB 0.8485 .
O2 N1 1.43(2) .
O2W H2WA 0.8500 .
O2W H2WB 0.8998 .
O3 C8 1.296(19) .
O3W H3WA 0.9298 .
O3W H3WB 0.9217 .
O4 N2 1.36(2) .
O5 C15 1.348(19) .
O6 N3 1.35(2) .
O7 C22 1.36(2) .
O8 N4 1.36(2) .
O9 C29 1.303(18) .
O10 N5 1.43(2) .
O11 C36 1.308(19) .
O12 N6 1.38(2) .
O13 H13 0.8200 .
O13 C43 1.35(2) .
O14 H14 0.8601 .
O14 N7 1.362(9) .
O15 C50 1.30(3) .
O16 C50 1.23(3) .
O18 C61 1.21(3) .
O19 C61 1.34(3) .
N1 C7 1.28(3) .
N2 C14 1.35(3) .
N3 C21 1.25(3) .
N4 C28 1.27(3) .
N5 C35 1.26(3) .
N6 C42 1.27(2) .
N7 C49 1.280(10) .
C6 C1 1.3900 .
C6 C5 1.3900 .
C6 C7 1.41(3) .
C1 C2 1.3900 .
C2 H2 0.9300 .
C2 C3 1.3900 .
C3 H3 0.9300 .
C3 C4 1.3900 .
C4 H4 0.9300 .
C4 C5 1.3900 .
C5 H5 0.9300 .
C7 H7 0.9300 .
C9 H9 0.9300 .
C9 C8 1.3900 .
C9 C10 1.3900 .
C8 C13 1.3900 .
C13 C12 1.3900 .
C13 C14 1.41(2) .
C12 H12 0.9300 .
C12 C11 1.3900 .
C11 H11 0.9300 .
C11 C10 1.3900 .
C10 H10 0.9300 .
C14 H14A 0.9300 .
C19 H19 0.9300 .
C19 C20 1.3900 .
C19 C18 1.3900 .
C20 C15 1.3900 .
C20 C21 1.50(3) .
C15 C16 1.3900 .
C16 H16 0.9300 .
C16 C17 1.3900 .
C17 H17 0.9300 .
C17 C18 1.3900 .
C18 H18 0.9300 .
C21 H21 0.9300 .
C25 H25 0.9300 .
C25 C24 1.3900 .
C25 C26 1.3900 .
C24 H24 0.9300 .
C24 C23 1.3900 .
C23 H23 0.9300 .
C23 C22 1.3900 .
C22 C27 1.3900 .
C27 C26 1.3900 .
C27 C28 1.46(3) .
C26 H26 0.9300 .
C28 H28 0.9300 .
C33 H33 0.9300 .
C33 C32 1.3900 .
C33 C34 1.3900 .
C32 H32 0.9300 .
C32 C31 1.3900 .
C31 H31 0.9300 .
C31 C30 1.3900 .
C30 H30 0.9300 .
C30 C29 1.3900 .
C29 C34 1.3900 .
C34 C35 1.41(3) .
C35 H35 0.9300 .
C39 H39 0.9300 .
C39 C38 1.3900 .
C39 C40 1.3900 .
C38 H38 0.9300 .
C38 C37 1.3900 .
C37 H37 0.9300 .
C37 C36 1.3900 .
C36 C41 1.3900 .
C41 C40 1.3900 .
C41 C42 1.44(2) .
C40 H40 0.9300 .
C42 H42 0.9300 .
C45 H45 0.9300 .
C45 C46 1.3900 .
C45 C44 1.3900 .
C46 H46 0.9300 .
C46 C47 1.3900 .
C47 H47 0.9300 .
C47 C48 1.3900 .
C48 C43 1.3900 .
C48 C49 1.49(3) .
C43 C44 1.3900 .
C44 H44 0.9300 .
C49 H49 0.9300 .
C50 C51 1.52(3) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.61(3) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.50(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9601 .
C54 H54B 0.9597 .
C54 H54C 0.9601 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9601 .
C56 H56A 0.9600 .
C56 H56B 0.9602 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 C59 1.50(3) 1_455
C59 C58 1.50(3) 1_655
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.56(3) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 C61 1.50(4) .
O5W H5WA 0.8547 .
O5W H5WB 0.8541 .
O6W H6WA 0.8540 .
O6W H6WB 0.8687 .
O4W H4WA 0.8249 .
O4W H4WB 0.8667 .
O20 H20 0.8293 .
O20 C62 1.34(3) .
N8 C68 1.27(4) .
N8 O21 1.60(4) .
N8 O21X 1.59(4) .
C64 H64 0.9300 .
C64 C63 1.3900 .
C64 C65 1.3900 .
C63 H63 0.9300 .
C63 C62 1.3900 .
C62 C67 1.3900 .
C67 C66 1.3900 .
C67 C68 1.32(4) .
C66 H66 0.9300 .
C66 C65 1.3900 .
C65 H65 0.9300 .
C68 H68 0.9300 .
O21 H21A 0.8206 .
O21X H21X 0.8201 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O6W 0.84 2.14 2.94(5) 159.0 .
O1W H1WB O8 0.85 2.34 3.02(2) 137.8 .
O1W H1WB O11 0.85 2.35 3.04(2) 139.0 .
O2W H2WA O20 0.85 1.71 2.55(3) 168.4 .
O2W H2WB O12 0.90 1.90 2.78(2) 165.3 4_566
O3W H3WB O3 0.92 2.16 2.78(2) 123.8 4_565
O3W H3WB O6 0.92 2.17 3.05(3) 159.4 4_565
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_4
Mn1 Mn3 O5 C15 160.2(12) . .
Mn1 Mn3 O22 Mn2 -159.6(17) . .
Mn1 O1 C1 C6 20(3) . .
Mn1 O1 C1 C2 -161.4(12) . .
Mn1 O4 N2 Mn2 15(2) . .
Mn1 O4 N2 C14 -168.7(18) . .
Mn1 O15 C50 O16 -2(4) . .
Mn1 O15 C50 C51 180.0(15) . .
Mn1 N1 C7 C6 1(4) . .
Mn2 Mn3 O5 C15 -19(3) . .
Mn2 Mn3 O22 Mn1 159.6(17) . .
Mn2 O3 C8 C9 169.5(12) . .
Mn2 O3 C8 C13 -11(3) . .
Mn2 O6 N3 Mn3 -6(2) . .
Mn2 O6 N3 C21 177(2) . .
Mn2 N2 C14 C13 1(4) . .
Mn3 Mn1 O1 C1 -11(3) . .
Mn3 Mn1 O4 N2 -9.2(19) . .
Mn3 Mn1 O22 Mn2 159.4(17) . .
Mn3 Mn2 O22 Mn1 -158.6(17) . .
Mn3 O2 N1 Mn1 -30.4(18) . .
Mn3 O2 N1 C7 148.8(18) . .
Mn3 O5 C15 C20 8(3) . .
Mn3 O5 C15 C16 -173.8(11) . .
Mn3 O8 N4 Mn4 -86.5(16) . .
Mn3 O8 N4 C28 91(2) . .
Mn3 O16 C50 O15 -5(4) . .
Mn3 O16 C50 C51 173.0(15) . .
Mn3 N3 C21 C20 1(4) . .
Mn4 Mn6 O23 Mn5 154.1(17) . .
Mn4 O7 C22 C23 172.9(14) . .
Mn4 O7 C22 C27 -2(3) . .
Mn4 O10 N5 Mn5 -3(3) . .
Mn4 O10 N5 C35 173(2) . .
Mn4 O19 C61 O18 -4(5) . .
Mn4 O19 C61 C60 176.2(19) . .
Mn4 N4 C28 C27 2(4) . .
Mn5 Mn6 O23 Mn4 -154.1(17) . .
Mn5 O9 C29 C30 -175.2(13) . .
Mn5 O9 C29 C34 5(3) . .
Mn5 O12 N6 Mn6 10(2) . .
Mn5 O12 N6 C42 -171.7(17) . .
Mn5 O14 N7 C49 85(2) . .
Mn5 N5 C35 C34 -5(5) . .
Mn6 Mn4 O7 C22 7(3) . .
Mn6 Mn4 O10 N5 -1(2) . .
Mn6 Mn4 O23 Mn5 -154.3(17) . .
Mn6 Mn5 O9 C29 166.4(13) . .
Mn6 Mn5 O23 Mn4 153.2(17) . .
Mn6 O2 N1 Mn1 86.7(14) . .
Mn6 O2 N1 C7 -94(2) . .
Mn6 O8 N4 Mn4 25(2) . .
Mn6 O8 N4 C28 -156.8(19) . .
Mn6 O11 C36 C37 -179.4(12) . .
Mn6 O11 C36 C41 1(3) . .
Mn6 O18 C61 O19 9(5) . .
Mn6 O18 C61 C60 -171.1(19) . .
Mn6 N6 C42 C41 2(4) . .
O1 Mn1 O4 N2 169.3(17) . .
O1 C1 C2 C3 -178.1(18) . .
O1W Mn2 O22 Mn1 103.6(10) . .
O1W Mn2 O22 Mn3 -97.8(10) . .
O2 Mn3 O5 C15 -172.4(18) . .
O2 Mn3 O22 Mn1 -37.1(10) . .
O2 Mn3 O22 Mn2 163.4(10) . .
O2 Mn6 O23 Mn4 114.5(10) . .
O2 Mn6 O23 Mn5 -91.4(10) . .
O2 N1 C7 C6 -178(2) . .
O2W Mn2 O22 Mn1 -74.8(10) . .
O2W Mn2 O22 Mn3 83.8(10) . .
O3 C8 C13 C12 -179(2) . .
O3 C8 C13 C14 -2(2) . .
O3W Mn5 O9 C29 -98(2) . .
O3W Mn5 O23 Mn4 74.3(10) . .
O3W Mn5 O23 Mn6 -78.9(10) . .
O4 Mn1 O1 C1 171.4(19) . .
O4 Mn1 O22 Mn2 -10.7(11) . .
O4 Mn1 O22 Mn3 -170.1(10) . .
O4 N2 C14 C13 -175(2) . .
O5 C15 C16 C17 -178.1(18) . .
O6 Mn2 O22 Mn1 -161.7(10) . .
O6 Mn2 O22 Mn3 -3.0(11) . .
O6 N3 C21 C20 177(2) . .
O7 Mn4 O10 N5 -175(2) . .
O7 Mn4 O23 Mn5 96(4) . .
O7 Mn4 O23 Mn6 -110(3) . .
O7 C22 C27 C26 175(2) . .
O7 C22 C27 C28 -11(2) . .
O8 Mn3 O5 C15 -94.6(18) . .
O8 Mn3 O22 Mn1 -114.9(9) . .
O8 Mn3 O22 Mn2 85.5(9) . .
O8 Mn6 O23 Mn4 34.0(10) . .
O8 Mn6 O23 Mn5 -171.8(10) . .
O8 N4 C28 C27 -175(2) . .
O9 C29 C34 C33 179.6(19) . .
O9 C29 C34 C35 0(2) . .
O10 Mn4 O7 C22 177(2) . .
O10 Mn4 O23 Mn5 16.0(11) . .
O10 Mn4 O23 Mn6 170.3(11) . .
O10 N5 C35 C34 179(2) . .
O11 C36 C41 C40 180(2) . .
O11 C36 C41 C42 -6(2) . .
O12 Mn5 O9 C29 171(2) . .
O12 Mn5 O23 Mn4 164.6(10) . .
O12 Mn5 O23 Mn6 11.5(10) . .
O12 N6 C42 C41 -175.3(19) . .
O13 C43 C44 C45 179(2) . .
O14 Mn5 O9 C29 81(2) . .
O14 Mn5 O23 Mn4 -105.3(10) . .
O14 Mn5 O23 Mn6 101.5(10) . .
O14 N7 C49 C48 175(2) . .
O15 Mn1 O1 C1 68.4(19) . .
O15 Mn1 O4 N2 -96.2(16) . .
O15 Mn1 O22 Mn2 92.4(10) . .
O15 Mn1 O22 Mn3 -67.0(10) . .
O15 C50 C51 C52 -27(3) . .
O16 Mn3 O5 C15 89.5(18) . .
O16 Mn3 O22 Mn1 61.1(10) . .
O16 Mn3 O22 Mn2 -98.4(10) . .
O16 C50 C51 C52 155(2) . .
O17 Si2 C58 C59 -48(3) . 1_455
O18 Mn6 O23 Mn4 -61.9(10) . .
O18 Mn6 O23 Mn5 92.2(10) . .
O19 Mn4 O7 C22 -78(2) . .
O19 Mn4 O10 N5 85.7(19) . .
O19 Mn4 O23 Mn5 -89.0(10) . .
O19 Mn4 O23 Mn6 65.3(10) . .
O22 Mn1 O4 N2 -3.1(17) . .
O23 Mn4 O7 C22 97(4) . .
O23 Mn4 O10 N5 -6.9(19) . .
N1 Mn1 O1 C1 -22.8(19) . .
N1 Mn1 O4 N2 93(3) . .
N1 Mn1 O22 Mn2 -176.2(11) . .
N1 Mn1 O22 Mn3 24.4(11) . .
N2 Mn2 O22 Mn1 15.5(11) . .
N2 Mn2 O22 Mn3 174.2(11) . .
N3 Mn3 O5 C15 -9.7(19) . .
N3 Mn3 O22 Mn1 160.2(10) . .
N3 Mn3 O22 Mn2 0.6(11) . .
N4 Mn4 O7 C22 11(2) . .
N4 Mn4 O10 N5 -100(4) . .
N4 Mn4 O23 Mn5 -178.2(11) . .
N4 Mn4 O23 Mn6 -23.9(11) . .
N5 Mn5 O9 C29 -7(2) . .
N5 Mn5 O23 Mn4 -17.2(11) . .
N5 Mn5 O23 Mn6 -170.4(11) . .
N6 Mn6 O23 Mn4 -161.7(10) . .
N6 Mn6 O23 Mn5 -7.6(11) . .
C6 C1 C2 C3 0.0 . .
C1 C6 C5 C4 0.0 . .
C1 C6 C7 N1 -11(3) . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C5 C6 C1 O1 178.0(19) . .
C5 C6 C1 C2 0.0 . .
C5 C6 C7 N1 172(2) . .
C7 C6 C1 O1 1(2) . .
C7 C6 C1 C2 -177(2) . .
C7 C6 C5 C4 177.2(19) . .
C9 C8 C13 C12 0.0 . .
C9 C8 C13 C14 177(2) . .
C8 C9 C10 C11 0.0 . .
C8 C13 C12 C11 0.0 . .
C8 C13 C14 N2 7(3) . .
C13 C12 C11 C10 0.0 . .
C12 C13 C14 N2 -176(2) . .
C12 C11 C10 C9 0.0 . .
C10 C9 C8 O3 179.4(19) . .
C10 C9 C8 C13 0.0 . .
C14 C13 C12 C11 -177.5(19) . .
C19 C20 C15 O5 178(2) . .
C19 C20 C15 C16 0.0 . .
C19 C20 C21 N3 178(2) . .
C20 C19 C18 C17 0.0 . .
C20 C15 C16 C17 0.0 . .
C15 C20 C21 N3 -5(4) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C18 C19 C20 C15 0.0 . .
C18 C19 C20 C21 177(2) . .
C21 C20 C15 O5 1(2) . .
C21 C20 C15 C16 -177(2) . .
C25 C24 C23 C22 0.0 . .
C24 C25 C26 C27 0.0 . .
C24 C23 C22 O7 -175.4(19) . .
C24 C23 C22 C27 0.0 . .
C23 C22 C27 C26 0.0 . .
C23 C22 C27 C28 173.8(19) . .
C22 C27 C26 C25 0.0 . .
C22 C27 C28 N4 11(3) . .
C26 C25 C24 C23 0.0 . .
C26 C27 C28 N4 -175(2) . .
C28 C27 C26 C25 -173.9(19) . .
C33 C32 C31 C30 0.0 . .
C33 C34 C35 N5 -179(3) . .
C32 C33 C34 C29 0.0 . .
C32 C33 C34 C35 -180(2) . .
C32 C31 C30 C29 0.0 . .
C31 C30 C29 O9 -179.7(18) . .
C31 C30 C29 C34 0.0 . .
C30 C29 C34 C33 0.0 . .
C30 C29 C34 C35 180(2) . .
C29 C34 C35 N5 1(4) . .
C34 C33 C32 C31 0.0 . .
C39 C38 C37 C36 0.0 . .
C38 C39 C40 C41 0.0 . .
C38 C37 C36 O11 -179.8(19) . .
C38 C37 C36 C41 0.0 . .
C37 C36 C41 C40 0.0 . .
C37 C36 C41 C42 174(2) . .
C36 C41 C40 C39 0.0 . .
C36 C41 C42 N6 5(3) . .
C40 C39 C38 C37 0.0 . .
C40 C41 C42 N6 179(2) . .
C42 C41 C40 C39 -174.4(18) . .
C45 C46 C47 C48 0.0 . .
C46 C45 C44 C43 0.0 . .
C46 C47 C48 C43 0.0 . .
C46 C47 C48 C49 -180(2) . .
C47 C48 C43 O13 -178(2) . .
C47 C48 C43 C44 0.0 . .
C47 C48 C49 N7 -172(2) . .
C48 C43 C44 C45 0.0 . .
C43 C48 C49 N7 8(4) . .
C44 C45 C46 C47 0.0 . .
C49 C48 C43 O13 1(2) . .
C49 C48 C43 C44 180(2) . .
C50 C51 C52 C53 -62(3) . .
C51 C52 C53 Si1 -171.4(17) . .
C53 Si1 O17 Si2 -126(4) . .
C54 Si1 O17 Si2 116(4) . .
C55 Si1 O17 Si2 -5(4) . .
C56 Si2 O17 Si1 177(4) . .
C56 Si2 C58 C59 67(3) . 1_455
C57 Si2 O17 Si1 60(4) . .
C57 Si2 C58 C59 -172(3) . 1_455
C58 Si2 O17 Si1 -62(4) . .
C58 C59 C60 C61 69(4) 1_655 .
C59 C60 C61 O18 -147(3) . .
C59 C60 C61 O19 33(4) . .
O20 C62 C67 C66 179(2) . .
O20 C62 C67 C68 2(3) . .
C64 C63 C62 O20 -179(2) . .
C64 C63 C62 C67 0.0 . .
C63 C64 C65 C66 0.0 . .
C63 C62 C67 C66 0.0 . .
C63 C62 C67 C68 -177(3) . .
C62 C67 C66 C65 0.0 . .
C62 C67 C68 N8 -9(5) . .
C67 C66 C65 C64 0.0 . .
C66 C67 C68 N8 174(3) . .
C65 C64 C63 C62 0.0 . .
C68 C67 C66 C65 177(3) . .
O21 N8 C68 C67 161(4) . .
O21X N8 C68 C67 -170(3) . .
