#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:03:55 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/85/7048556.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_7048556
loop_
_publ_author_name
'Shova, Sergiu'
'Vlad, Angelica'
'Cazacu, Maria'
'Krzystek, J.'
'Ozarowski, Andrew'
'Malček, Michal'
'Bucinsky, Lukas'
'Rapta, Peter'
'Cano, Joan'
'Telser, Joshua'
'Arion, Vladimir B.'
_publ_section_title
;
 Dinuclear manganese(iii) complexes with bioinspired coordination and
 variable linkers showing weak exchange effects: a synthetic, structural,
 spectroscopic and computation study.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5909
_journal_page_last               5922
_journal_paper_doi               10.1039/c8dt04596h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C94 H140 Mn2 N4 O10 Si4, 5.5(H2 O)'
_chemical_formula_sum            'C94 H151 Mn2 N4 O15.5 Si4'
_chemical_formula_weight         1807.43
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-25 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.126(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.790(2)
_cell_length_b                   14.221(2)
_cell_length_c                   23.958(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.28
_cell_volume                     5168.1(12)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_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      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64669
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.28
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1019 before and 0.0375 after correction. The Ratio of minimum to maximum transmission is 0.8870. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.877
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9090
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1144P)²+12.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                7227
_reflns_number_total             9090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04596h2.cif
_cod_data_source_block           mo_vlar300117_p21c
_cod_depositor_comments
'Adding full bibliography for 7048556--7048558.cif.'
_cod_original_cell_volume        5168.3(13)
_cod_original_formula_sum        'C94 H151 Mn2 N4 O15.50 Si4'
_cod_database_code               7048556
_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. Restrained distances
 C42X-C41X \\sim C41-C42
 with sigma of 0.01
 O5-C41 \\sim O5X-C41X
 with sigma of 0.01
 O4-C41 \\sim O4X-C41X
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3X) = Uanis(O3)
Uanis(Si1) = Uanis(Si1X)
Uiso(C20X) = Uiso(C19) = Uiso(C19X) = Uiso(C20)
4. Others
 Sof(Si1X)=Sof(O3X)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20X)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(Si1)=Sof(O3)=Sof(C19X)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: Si2(0.5) Si2X(0.5) O4(0.5) O4X(0.5) O5(0.5) O5X(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) H18D(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21X(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C22X(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5) H23C(0.5) H23D(0.5) H23A(0.5) H23B(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C34X(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C35X(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C36X(0.5) H36D(0.5) H36E(0.5) H36F(0.5) C41(0.5)
 C41X(0.5) C44(0.5) H44(0.5) C45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5)
 C42(0.5) C43(0.5) H43(0.5) C47X(0.5) H47X(0.5) C42X(0.5) C43X(0.5) H43X(0.5)
 C44X(0.5) H44X(0.5) C45X(0.5) C46X(0.5) H46X(0.5) O4W(0.25) H4WA(0.25)
 H4WB(0.25) O6W(0.25) H6WA(0.25) H6WB(0.25) O1W(0.25) H1WA(0.25) H1WB(0.25)
 O5W(0.25) H5WA(0.25) H5WB(0.25) O2W(0.75) H2WA(0.75) H2WB(0.75) O3W(0.75)
 H3WA(0.75) H3WB(0.75) O7W(0.25) H7WA(0.25) H7WB(0.25)
5.a Riding coordinates:
 C19(H19A,H19B,H19C), O4W(H4WA,H4WB), O6W(H6WA,H6WB), O1W(H1WA,H1WB), O5W(H5WA,
 H5WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O7W(H7WA,H7WB)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D), C23(H23C,
 H23D), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C26(H26), C28(H28), C30(H30), C44(H44), C46(H46),
 C47(H47), C43(H43), C47X(H47X), C43X(H43X), C44X(H44X), C46X(H46X)
5.d Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C42,C43), C47X(C42X,C43X,C44X,C45X,C46X)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19X(H19D,H19E,H19F), C20(H20A,H20B,
 H20C), C20X(H20D,H20E,H20F), C21(H21A,H21B,H21C), C21X(H21D,H21E,H21F),
 C22(H22A,H22B,H22C), C22X(H22D,H22E,H22F), C34(H34A,H34B,H34C), C34X(H34D,H34E,
 H34F), C35(H35A,H35B,H35C), C35X(H35D,H35E,H35F), C36(H36A,H36B,H36C),
 C36X(H36D,H36E,H36F), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mn1 Mn 0.37919(4) 0.65007(4) 0.20229(2) 0.02536(19) Uani 1 d . . .
Si1 Si 0.08325(11) 0.56739(11) 0.31301(8) 0.0357(4) Uani 0.790(3) d A 1 .
Si1X Si 0.1144(5) 0.5794(4) 0.3441(3) 0.0357(4) Uani 0.210(3) d A 2 .
Si2 Si 0.21009(19) 0.38952(19) 0.33067(15) 0.0443(6) Uani 0.50 d A 1 .
Si2X Si 0.16276(16) 0.37582(15) 0.29403(10) 0.0283(5) Uani 0.50 d A 2 .
O1 O 0.49319(17) 0.60923(18) 0.23587(11) 0.0303(6) Uani 1 d B . .
O2 O 0.26166(18) 0.68001(18) 0.16599(11) 0.0297(6) Uani 1 d A . .
O3 O 0.1441(3) 0.4766(3) 0.3288(3) 0.0553(14) Uani 0.790(3) d A 1 .
O3X O 0.1210(14) 0.4828(16) 0.2969(10) 0.0553(14) Uani 0.210(3) d A 2 .
O4 O 0.4007(5) 0.6752(4) 0.1143(3) 0.030(2) Uiso 0.50 d B 2 D
O4X O 0.4235(5) 0.6799(4) 0.1221(3) 0.031(2) Uiso 0.50 d B 1 D
O5 O 0.4159(6) 0.7838(6) 0.1799(3) 0.032(3) Uiso 0.50 d B 2 D
O5X O 0.4324(6) 0.7882(6) 0.1893(3) 0.028(2) Uiso 0.50 d B 1 D
N1 N 0.3759(2) 0.7052(2) 0.28371(14) 0.0298(7) Uani 1 d B . .
N2 N 0.3430(2) 0.5104(2) 0.18486(13) 0.0272(7) Uani 1 d A . .
C1 C 0.5552(3) 0.6391(3) 0.28188(17) 0.0286(8) Uani 1 d . . .
C2 C 0.6449(3) 0.6158(3) 0.28672(19) 0.0342(9) Uani 1 d B . .
C3 C 0.7069(3) 0.6400(3) 0.3385(2) 0.0386(10) Uani 1 d . . .
H3 H 0.7665 0.6231 0.3427 0.046 Uiso 1 calc B . R
C4 C 0.6879(3) 0.6875(3) 0.38470(19) 0.0374(10) Uani 1 d B . .
C5 C 0.6022(3) 0.7139(3) 0.37754(17) 0.0338(9) Uani 1 d . . .
H5 H 0.5876 0.7487 0.4074 0.041 Uiso 1 calc B . R
C6 C 0.5345(3) 0.6906(3) 0.32669(16) 0.0298(8) Uani 1 d B . .
C7 C 0.6709(3) 0.5686(3) 0.2368(2) 0.0399(10) Uani 1 d . . .
C8 C 0.6272(3) 0.4711(3) 0.2225(2) 0.0500(12) Uani 1 d B . .
H8A H 0.6393 0.4333 0.2581 0.075 Uiso 1 calc . . GR
H8B H 0.6512 0.4393 0.1940 0.075 Uiso 1 calc . . GR
H8C H 0.5634 0.4788 0.2065 0.075 Uiso 1 calc . . GR
C9 C 0.6422(3) 0.6311(3) 0.1824(2) 0.0431(11) Uani 1 d B . .
H9A H 0.5777 0.6355 0.1698 0.065 Uiso 1 calc . . GR
H9B H 0.6632 0.6035 0.1511 0.065 Uiso 1 calc . . GR
H9C H 0.6675 0.6941 0.1915 0.065 Uiso 1 calc . . GR
C10 C 0.7705(3) 0.5544(4) 0.2508(2) 0.0558(13) Uani 1 d B . .
H10A H 0.8002 0.6156 0.2578 0.084 Uiso 1 calc . . GR
H10B H 0.7847 0.5234 0.2180 0.084 Uiso 1 calc . . GR
H10C H 0.7907 0.5151 0.2856 0.084 Uiso 1 calc . . GR
C11 C 0.7615(3) 0.7043(3) 0.4419(2) 0.0443(11) Uani 1 d . . .
C12 C 0.8404(3) 0.7512(4) 0.4287(2) 0.0510(12) Uani 1 d B . .
H12A H 0.8661 0.7083 0.4059 0.077 Uiso 1 calc . . GR
H12B H 0.8846 0.7665 0.4652 0.077 Uiso 1 calc . . GR
H12C H 0.8212 0.8090 0.4066 0.077 Uiso 1 calc . . GR
C13 C 0.7296(3) 0.7662(4) 0.4838(2) 0.0509(12) Uani 1 d B . .
H13A H 0.7087 0.8264 0.4650 0.076 Uiso 1 calc . . GR
H13B H 0.7782 0.7774 0.5187 0.076 Uiso 1 calc . . GR
H13C H 0.6812 0.7347 0.4945 0.076 Uiso 1 calc . . GR
C14 C 0.7904(4) 0.6085(4) 0.4709(2) 0.0612(15) Uani 1 d B . .
H14A H 0.7401 0.5781 0.4799 0.092 Uiso 1 calc . . GR
H14B H 0.8378 0.6179 0.5068 0.092 Uiso 1 calc . . GR
H14C H 0.8118 0.5685 0.4444 0.092 Uiso 1 calc . . GR
C15 C 0.4470(3) 0.7181(3) 0.32519(16) 0.0308(9) Uani 1 d . . .
H15 H 0.4404 0.7497 0.3587 0.037 Uiso 1 calc B . R
C16 C 0.2931(3) 0.7365(3) 0.29283(18) 0.0338(9) Uani 1 d . . .
H16A H 0.2606 0.7759 0.2597 0.041 Uiso 1 calc B . R
H16B H 0.3047 0.7749 0.3287 0.041 Uiso 1 calc . . R
C17 C 0.2378(3) 0.6506(3) 0.2983(2) 0.0388(10) Uani 1 d A . .
H17A H 0.2252 0.6141 0.2617 0.047 Uiso 1 calc . . R
H17B H 0.2726 0.6100 0.3299 0.047 Uiso 1 calc . . R
C18 C 0.1515(3) 0.6753(3) 0.3106(2) 0.0477(11) Uani 1 d . . .
H18A H 0.1176 0.7184 0.2801 0.057 Uiso 0.50 calc A 1 R
H18B H 0.1638 0.7085 0.3483 0.057 Uiso 0.50 calc A 1 R
H18C H 0.1068 0.6912 0.2739 0.057 Uiso 0.50 calc A 2 R
H18D H 0.1599 0.7309 0.3365 0.057 Uiso 0.50 calc A 2 R
C19 C 0.026(3) 0.580(3) 0.369(2) 0.0753(17) Uiso 0.210(3) d A 1 .
H19A H 0.0664 0.5712 0.4075 0.113 Uiso 0.210(3) d A 1 R
H19B H -0.0235 0.5361 0.3630 0.113 Uiso 0.210(3) d A 1 R
H19C H 0.0032 0.6448 0.3651 0.113 Uiso 0.210(3) d A 1 R
C19X C 0.0083(7) 0.5856(9) 0.3574(5) 0.0753(17) Uiso 0.790(3) d A 2 .
H19D H 0.0108 0.6296 0.3892 0.113 Uiso 0.790(3) calc A 2 GR
H19E H -0.0084 0.5231 0.3680 0.113 Uiso 0.790(3) calc A 2 GR
H19F H -0.0355 0.6074 0.3222 0.113 Uiso 0.790(3) calc A 2 GR
C20 C 0.0122(6) 0.5464(6) 0.2363(4) 0.0753(17) Uiso 0.790(3) d A 1 .
H20A H -0.0380 0.5898 0.2276 0.113 Uiso 0.790(3) calc A 1 GR
H20B H -0.0095 0.4814 0.2327 0.113 Uiso 0.790(3) calc A 1 GR
H20C H 0.0472 0.5569 0.2089 0.113 Uiso 0.790(3) calc A 1 GR
C20X C 0.162(2) 0.564(2) 0.4153(13) 0.0753(17) Uiso 0.210(3) d A 2 .
H20D H 0.2070 0.5149 0.4208 0.113 Uiso 0.210(3) calc A 2 GR
H20E H 0.1168 0.5445 0.4342 0.113 Uiso 0.210(3) calc A 2 GR
H20F H 0.1887 0.6228 0.4325 0.113 Uiso 0.210(3) calc A 2 GR
C21 C 0.3057(8) 0.3951(9) 0.3969(5) 0.067(3) Uiso 0.50 d A 1 .
H21A H 0.3387 0.3359 0.4012 0.101 Uiso 0.50 calc A 1 GR
H21B H 0.2843 0.4049 0.4312 0.101 Uiso 0.50 calc A 1 GR
H21C H 0.3443 0.4473 0.3933 0.101 Uiso 0.50 calc A 1 GR
C21X C 0.2168(9) 0.3154(10) 0.3629(6) 0.079(4) Uiso 0.50 d A 2 .
H21D H 0.2233 0.2485 0.3553 0.118 Uiso 0.50 calc A 2 GR
H21E H 0.1806 0.3226 0.3899 0.118 Uiso 0.50 calc A 2 GR
H21F H 0.2750 0.3431 0.3800 0.118 Uiso 0.50 calc A 2 GR
C22 C 0.1485(8) 0.2820(9) 0.3331(6) 0.068(3) Uiso 0.50 d A 1 .
H22A H 0.1045 0.2727 0.2956 0.102 Uiso 0.50 calc A 1 GR
H22B H 0.1188 0.2871 0.3638 0.102 Uiso 0.50 calc A 1 GR
H22C H 0.1891 0.2284 0.3411 0.102 Uiso 0.50 calc A 1 GR
C22X C 0.0633(8) 0.3097(9) 0.2551(5) 0.064(3) Uiso 0.50 d A 2 .
H22D H 0.0468 0.3268 0.2138 0.096 Uiso 0.50 calc A 2 GR
H22E H 0.0147 0.3251 0.2716 0.096 Uiso 0.50 calc A 2 GR
H22F H 0.0755 0.2421 0.2591 0.096 Uiso 0.50 calc A 2 GR
C23 C 0.2422(3) 0.3917(4) 0.2529(3) 0.0568(14) Uani 1 d . . .
H23C H 0.2426 0.3308 0.2329 0.068 Uiso 0.50 calc A 2 R
H23D H 0.2141 0.4371 0.2220 0.068 Uiso 0.50 calc A 2 R
H23A H 0.2353 0.3288 0.2345 0.068 Uiso 0.50 calc A 1 R
H23B H 0.2059 0.4378 0.2256 0.068 Uiso 0.50 calc A 1 R
C24 C 0.3381(3) 0.4213(3) 0.27243(18) 0.0346(9) Uani 1 d A . .
H24A H 0.3713 0.3746 0.3008 0.042 Uiso 1 calc . . R
H24B H 0.3422 0.4824 0.2928 0.042 Uiso 1 calc . . R
C25 C 0.3817(3) 0.4308(3) 0.22361(17) 0.0283(8) Uani 1 d . . .
H25A H 0.4458 0.4413 0.2403 0.034 Uiso 1 calc A . R
H25B H 0.3737 0.3718 0.2008 0.034 Uiso 1 calc . . R
C26 C 0.2886(3) 0.4908(3) 0.13603(17) 0.0313(9) Uani 1 d . . .
H26 H 0.2828 0.4264 0.1252 0.038 Uiso 1 calc A . R
C27 C 0.2346(3) 0.5577(3) 0.09511(17) 0.0314(9) Uani 1 d A . .
C28 C 0.1937(3) 0.5264(3) 0.03873(18) 0.0361(9) Uani 1 d . . .
H28 H 0.2048 0.4643 0.0280 0.043 Uiso 1 calc A . R
C29 C 0.1377(3) 0.5832(3) -0.00181(17) 0.0353(9) Uani 1 d A . .
C30 C 0.1202(3) 0.6723(3) 0.01767(18) 0.0342(9) Uani 1 d . . .
H30 H 0.0799 0.7117 -0.0091 0.041 Uiso 1 calc A . R
C31 C 0.1580(3) 0.7074(3) 0.07361(17) 0.0318(9) Uani 1 d A . .
C32 C 0.2203(3) 0.6499(3) 0.11302(17) 0.0298(8) Uani 1 d . . .
C33 C 0.0980(3) 0.5511(3) -0.06483(18) 0.0431(11) Uani 1 d . . .
C34 C 0.0348(10) 0.6259(10) -0.0986(5) 0.071(4) Uani 0.50 d A 1 .
H34A H -0.0129 0.6357 -0.0804 0.106 Uiso 0.50 calc A 1 GR
H34B H 0.0100 0.6050 -0.1388 0.106 Uiso 0.50 calc A 1 GR
H34C H 0.0669 0.6850 -0.0982 0.106 Uiso 0.50 calc A 1 GR
C34X C -0.0028(8) 0.5627(12) -0.0835(5) 0.071(4) Uani 0.50 d A 2 .
H34D H -0.0287 0.5223 -0.0594 0.106 Uiso 0.50 calc A 2 GR
H34E H -0.0261 0.5448 -0.1244 0.106 Uiso 0.50 calc A 2 GR
H34F H -0.0178 0.6285 -0.0785 0.106 Uiso 0.50 calc A 2 GR
C35 C 0.0581(10) 0.4584(9) -0.0664(5) 0.064(3) Uani 0.50 d A 1 .
H35A H 0.1003 0.4154 -0.0413 0.097 Uiso 0.50 calc A 1 GR
H35B H 0.0419 0.4346 -0.1064 0.097 Uiso 0.50 calc A 1 GR
H35C H 0.0052 0.4630 -0.0528 0.097 Uiso 0.50 calc A 1 GR
C35X C 0.1199(12) 0.4459(9) -0.0763(6) 0.082(5) Uani 0.50 d A 2 .
H35D H 0.1832 0.4348 -0.0602 0.123 Uiso 0.50 calc A 2 GR
H35E H 0.1030 0.4339 -0.1183 0.123 Uiso 0.50 calc A 2 GR
H35F H 0.0870 0.4036 -0.0577 0.123 Uiso 0.50 calc A 2 GR
C36 C 0.1743(10) 0.5490(14) -0.0911(6) 0.083(4) Uani 0.50 d A 1 .
H36A H 0.1918 0.6135 -0.0971 0.125 Uiso 0.50 calc A 1 GR
H36B H 0.1566 0.5161 -0.1285 0.125 Uiso 0.50 calc A 1 GR
H36C H 0.2241 0.5160 -0.0649 0.125 Uiso 0.50 calc A 1 GR
C36X C 0.1350(12) 0.6080(12) -0.1060(6) 0.081(4) Uani 0.50 d A 2 .
H36D H 0.1107 0.6718 -0.1093 0.121 Uiso 0.50 calc A 2 GR
H36E H 0.1190 0.5780 -0.1444 0.121 Uiso 0.50 calc A 2 GR
H36F H 0.1993 0.6109 -0.0911 0.121 Uiso 0.50 calc A 2 GR
C37 C 0.1329(3) 0.8046(3) 0.09234(19) 0.0371(10) Uani 1 d . . .
C38 C 0.0925(3) 0.7918(3) 0.1428(2) 0.0483(12) Uani 1 d A . .
H38A H 0.0389 0.7536 0.1300 0.072 Uiso 1 calc . . GR
H38B H 0.0777 0.8534 0.1557 0.072 Uiso 1 calc . . GR
H38C H 0.1349 0.7601 0.1750 0.072 Uiso 1 calc . . GR
C39 C 0.0654(4) 0.8551(3) 0.0429(2) 0.0552(14) Uani 1 d A . .
H39A H 0.0898 0.8630 0.0098 0.083 Uiso 1 calc . . GR
H39B H 0.0519 0.9169 0.0564 0.083 Uiso 1 calc . . GR
H39C H 0.0113 0.8176 0.0310 0.083 Uiso 1 calc . . GR
C40 C 0.2142(3) 0.8684(3) 0.1101(2) 0.0418(11) Uani 1 d A . .
H40A H 0.2570 0.8418 0.1441 0.063 Uiso 1 calc . . GR
H40B H 0.1966 0.9312 0.1195 0.063 Uiso 1 calc . . GR
H40C H 0.2410 0.8731 0.0779 0.063 Uiso 1 calc . . GR
C41 C 0.4180(8) 0.7597(5) 0.1298(4) 0.031(3) Uiso 0.50 d B 2 D
C41X C 0.4397(7) 0.7635(5) 0.1407(4) 0.028(3) Uiso 0.50 d B 1 D
C44 C 0.4488(4) 0.8683(3) -0.00697(17) 0.0351(18) Uiso 0.50 d B 2 .
H44 H 0.4484 0.8492 -0.0450 0.042 Uiso 0.50 calc B 2 R
C45 C 0.4639(4) 0.9619(3) 0.0094(2) 0.0252(15) Uiso 0.50 d . 2 G
C46 C 0.4643(4) 0.9899(3) 0.0651(2) 0.029(3) Uiso 0.50 d B 2 G
H46 H 0.4747 1.0539 0.0763 0.035 Uiso 0.50 calc B 2 R
C47 C 0.4496(4) 0.9243(4) 0.10437(18) 0.028(4) Uiso 0.50 d B 2 G
H47 H 0.4499 0.9434 0.1424 0.034 Uiso 0.50 calc B 2 R
C42 C 0.4345(4) 0.8306(3) 0.08797(19) 0.0259(16) Uiso 0.50 d B 2 DG
C43 C 0.4341(4) 0.8026(3) 0.0323(2) 0.0358(18) Uiso 0.50 d B 2 G
H43 H 0.4237 0.7387 0.0211 0.043 Uiso 0.50 calc B 2 R
C47X C 0.4518(4) 0.9294(4) 0.1101(3) 0.032(4) Uiso 0.50 d B 1 .
H47X H 0.4228 0.9490 0.1380 0.039 Uiso 0.50 calc B 1 R
C42X C 0.4716(4) 0.8349(3) 0.1056(2) 0.0261(16) Uiso 0.50 d B 1 DG
C43X C 0.5140(4) 0.8063(3) 0.0648(2) 0.0318(17) Uiso 0.50 d B 1 G
H43X H 0.5275 0.7417 0.0618 0.038 Uiso 0.50 calc B 1 R
C44X C 0.5366(3) 0.8721(3) 0.0285(2) 0.0309(17) Uiso 0.50 d B 1 G
H44X H 0.5656 0.8525 0.0007 0.037 Uiso 0.50 calc B 1 R
C45X C 0.5168(4) 0.9666(3) 0.0330(2) 0.0254(15) Uiso 0.50 d . 1 G
C46X C 0.4744(5) 0.9952(3) 0.0738(3) 0.029(3) Uiso 0.50 d B 1 G
H46X H 0.4609 1.0598 0.0769 0.034 Uiso 0.50 calc B 1 R
O4W O 0.4772(9) 0.6239(10) -0.0616(6) 0.055(3) Uiso 0.25 d C 2 .
H4WA H 0.4916 0.6476 -0.0270 0.082 Uiso 0.25 d C 2 R
H4WB H 0.4506 0.5712 -0.0740 0.082 Uiso 0.25 d C 2 R
O6W O 0.5962(11) 0.4494(12) -0.0255(7) 0.068(4) Uiso 0.25 d D 3 .
H6WA H 0.6022 0.5098 -0.0202 0.102 Uiso 0.25 d D 3 R
H6WB H 0.6478 0.4229 -0.0165 0.102 Uiso 0.25 d D 3 R
O1W O 0.3192(10) 0.7192(11) -0.0131(6) 0.059(4) Uiso 0.25 d E 2 .
H1WA H 0.3502 0.6854 0.0156 0.089 Uiso 0.25 d E 2 R
H1WB H 0.3532 0.7411 -0.0331 0.089 Uiso 0.25 d E 2 R
O5W O 0.5634(16) 0.5282(17) -0.0493(11) 0.101(7) Uiso 0.25 d F 2 .
H5WA H 0.5269 0.5028 -0.0352 0.152 Uiso 0.25 d F 2 R
H5WB H 0.6045 0.5507 -0.0240 0.152 Uiso 0.25 d F 2 R
O2W O 0.3020(3) 0.8328(3) -0.04168(19) 0.0518(11) Uiso 0.75 d G 1 .
H2WA H 0.2669 0.8736 -0.0323 0.078 Uiso 0.75 d G 1 R
H2WB H 0.3436 0.8693 -0.0428 0.078 Uiso 0.75 d G 1 R
O3W O 0.3790(3) 0.6508(3) -0.05026(19) 0.0507(11) Uiso 0.75 d H 1 .
H3WA H 0.3750 0.7103 -0.0501 0.076 Uiso 0.75 d H 1 R
H3WB H 0.4299 0.6331 -0.0561 0.076 Uiso 0.75 d H 1 R
O7W O 0.5228(9) 0.5481(10) -0.0759(7) 0.050(3) Uiso 0.25 d I 1 .
H7WA H 0.5358 0.5922 -0.0497 0.075 Uiso 0.25 d I 1 R
H7WB H 0.5329 0.5681 -0.1078 0.075 Uiso 0.25 d I 1 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_3
O1 Mn1 O2 174.74(12) .
O1 Mn1 O4 94.3(2) .
O1 Mn1 O4X 86.3(2) .
O1 Mn1 O5 95.2(3) .
O1 Mn1 O5X 88.7(2) .
O1 Mn1 N1 89.15(12) .
O1 Mn1 N2 88.14(12) .
O1 Mn1 C41 95.7(3) .
O1 Mn1 C41X 88.5(3) .
O2 Mn1 O4 85.2(2) .
O2 Mn1 O4X 93.7(2) .
O2 Mn1 O5 89.1(3) .
O2 Mn1 O5X 95.8(2) .
O2 Mn1 N1 93.98(12) .
O2 Mn1 N2 86.67(12) .
O2 Mn1 C41 86.5(3) .
O2 Mn1 C41X 94.0(3) .
O4 Mn1 O4X 9.2(3) .
O4 Mn1 C41 29.9(2) .
O4 Mn1 C41X 34.8(3) .
O4X Mn1 C41 27.2(3) .
O4X Mn1 C41X 29.9(2) .
O5 Mn1 O4 59.6(2) .
O5 Mn1 O4X 55.9(3) .
O5 Mn1 O5X 7.7(3) .
O5 Mn1 N1 88.8(2) .
O5 Mn1 C41 29.7(2) .
O5 Mn1 C41X 26.3(3) .
O5X Mn1 O4 64.0(3) .
O5X Mn1 O4X 59.3(2) .
O5X Mn1 C41 34.5(3) .
O5X Mn1 C41X 29.5(2) .
N1 Mn1 O4 148.37(18) .
N1 Mn1 O4X 143.76(19) .
N1 Mn1 O5X 84.65(19) .
N1 Mn1 C41 118.5(2) .
N1 Mn1 C41X 114.1(2) .
N2 Mn1 O4 93.91(18) .
N2 Mn1 O4X 98.14(18) .
N2 Mn1 O5 153.4(2) .
N2 Mn1 O5X 157.42(19) .
N2 Mn1 N1 117.65(12) .
N2 Mn1 C41 123.8(2) .
N2 Mn1 C41X 128.0(2) .
C41 Mn1 C41X 8.4(3) .
O3 Si1 C18 110.8(3) .
O3 Si1 C19 107.4(15) .
O3 Si1 C20 105.0(4) .
C18 Si1 C20 106.8(3) .
C19 Si1 C18 110.3(15) .
C19 Si1 C20 116.5(14) .
C18 Si1X O3X 102.8(8) .
C18 Si1X C19X 119.2(6) .
C19X Si1X O3X 111.6(9) .
C20X Si1X O3X 116.8(14) .
C20X Si1X C18 117.1(12) .
C20X Si1X C19X 90.0(12) .
O3 Si2 C21 110.8(5) .
O3 Si2 C22 107.4(5) .
O3 Si2 C23 106.4(3) .
C21 Si2 C23 115.1(4) .
C22 Si2 C21 108.8(6) .
C22 Si2 C23 108.0(5) .
O3X Si2X C21X 118.5(9) .
O3X Si2X C22X 101.2(9) .
O3X Si2X C23 104.5(8) .
C21X Si2X C22X 109.4(6) .
C23 Si2X C21X 109.0(5) .
C23 Si2X C22X 114.2(4) .
C1 O1 Mn1 131.8(2) .
C32 O2 Mn1 122.3(2) .
Si1 O3 Si2 166.8(4) .
Si2X O3X Si1X 144.6(15) .
C41 O4 Mn1 87.3(5) .
C41X O4X Mn1 87.6(5) .
C41 O5 Mn1 94.6(6) .
C41X O5X Mn1 91.1(5) .
C15 N1 Mn1 121.6(3) .
C15 N1 C16 117.9(3) .
C16 N1 Mn1 120.3(3) .
C25 N2 Mn1 124.1(2) .
C26 N2 Mn1 118.1(3) .
C26 N2 C25 117.6(3) .
O1 C1 C2 118.7(4) .
O1 C1 C6 121.7(4) .
C6 C1 C2 119.6(4) .
C1 C2 C7 121.0(4) .
C3 C2 C1 116.8(4) .
C3 C2 C7 122.1(4) .
C2 C3 C4 124.9(4) .
C3 C4 C11 120.1(4) .
C5 C4 C3 117.1(4) .
C5 C4 C11 122.7(4) .
C4 C5 C6 121.8(4) .
C1 C6 C5 119.7(4) .
C1 C6 C15 123.5(4) .
C5 C6 C15 116.8(4) .
C2 C7 C8 111.6(3) .
C2 C7 C9 109.3(3) .
C2 C7 C10 111.8(4) .
C9 C7 C8 108.9(4) .
C10 C7 C8 107.4(4) .
C10 C7 C9 107.8(4) .
C12 C11 C4 109.8(4) .
C12 C11 C14 108.9(4) .
C13 C11 C4 111.6(4) .
C13 C11 C12 108.8(4) .
C13 C11 C14 109.0(4) .
C14 C11 C4 108.6(4) .
N1 C15 C6 127.6(4) .
N1 C16 C17 109.1(3) .
C18 C17 C16 113.4(4) .
Si1X C18 Si1 24.7(3) .
C17 C18 Si1 111.7(3) .
C17 C18 Si1X 109.9(4) .
Si2X C23 Si2 29.05(13) .
C24 C23 Si2 101.6(4) .
C24 C23 Si2X 130.6(4) .
C23 C24 C25 114.5(4) .
N2 C25 C24 110.7(3) .
N2 C26 C27 126.4(4) .
C28 C27 C26 118.0(4) .
C28 C27 C32 121.1(4) .
C32 C27 C26 120.8(3) .
C29 C28 C27 121.9(4) .
C28 C29 C30 116.2(4) .
C28 C29 C33 121.7(4) .
C30 C29 C33 122.1(4) .
C31 C30 C29 124.7(4) .
C30 C31 C32 117.7(4) .
C30 C31 C37 121.6(4) .
C32 C31 C37 120.7(3) .
O2 C32 C27 120.7(3) .
O2 C32 C31 121.2(3) .
C27 C32 C31 118.1(3) .
C29 C33 C34X 111.1(5) .
C29 C33 C35X 113.9(6) .
C34 C33 C29 110.0(5) .
C34 C33 C34X 45.6(7) .
C34 C33 C35X 135.3(7) .
C34X C33 C35X 108.1(9) .
C35 C33 C29 110.5(5) .
C35 C33 C34 113.7(9) .
C35 C33 C34X 71.6(9) .
C35 C33 C35X 41.5(7) .
C35 C33 C36 111.2(10) .
C35 C33 C36X 135.1(8) .
C36 C33 C29 105.2(7) .
C36 C33 C34 105.8(10) .
C36 C33 C34X 139.8(8) .
C36 C33 C35X 70.6(10) .
C36 C33 C36X 40.5(8) .
C36X C33 C29 110.9(6) .
C36X C33 C34 66.2(9) .
C36X C33 C34X 108.0(9) .
C36X C33 C35X 104.5(10) .
C38 C37 C31 108.8(3) .
C38 C37 C39 108.2(4) .
C38 C37 C40 110.7(4) .
C39 C37 C31 112.1(4) .
C40 C37 C31 110.4(3) .
C40 C37 C39 106.6(4) .
O4 C41 Mn1 62.8(4) .
O4 C41 C42 120.5(7) .
O5 C41 Mn1 55.8(5) .
O5 C41 O4 118.6(7) .
O5 C41 C42 120.8(7) .
C42 C41 Mn1 174.6(6) .
O4X C41X Mn1 62.5(4) .
O4X C41X C42X 120.4(7) .
O5X C41X Mn1 59.5(5) .
O5X C41X O4X 121.8(7) .
O5X C41X C42X 117.8(7) .
C42X C41X Mn1 176.2(5) .
C45 C44 C43 120.0 .
C44 C45 C45 127.1(6) 3_675
C44 C45 C46 120.0 .
C46 C45 C45 104.1(6) 3_675
C45 C46 C47 120.0 .
C42 C47 C46 120.0 .
C47 C42 C41 120.4(4) .
C47 C42 C43 120.0 .
C43 C42 C41 119.6(4) .
C42 C43 C44 120.0 .
C42X C47X C46X 120.0 .
C47X C42X C41X 119.7(4) .
C43X C42X C41X 120.0(4) .
C43X C42X C47X 120.0 .
C42X C43X C44X 120.0 .
C45X C44X C43X 120.0 .
C44X C45X C45X 117.5(6) 3_675
C46X C45X C44X 120.0 .
C46X C45X C45X 112.4(6) 3_675
C45X C46X C47X 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.849(3) .
Mn1 O2 1.867(3) .
Mn1 O4 2.256(7) .
Mn1 O4X 2.259(7) .
Mn1 O5 2.101(9) .
Mn1 O5X 2.192(8) .
Mn1 N1 2.116(3) .
Mn1 N2 2.077(3) .
Mn1 C41 2.533(6) .
Mn1 C41X 2.544(6) .
Si1 O3 1.591(5) .
Si1 C18 1.885(5) .
Si1 C19 1.82(5) .
Si1 C20 1.892(8) .
Si1X O3X 1.80(3) .
Si1X C18 1.762(8) .
Si1X C19X 1.792(14) .
Si1X C20X 1.68(3) .
Si2 O3 1.611(5) .
Si2 C21 1.864(12) .
Si2 C22 1.821(13) .
Si2 C23 2.062(6) .
Si2X O3X 1.67(2) .
Si2X C21X 1.845(14) .
Si2X C22X 1.846(12) .
Si2X C23 1.812(5) .
O1 C1 1.325(5) .
O2 C32 1.327(5) .
O4 C41 1.265(8) .
O4X C41X 1.270(8) .
O5 C41 1.257(8) .
O5X C41X 1.252(8) .
N1 C15 1.289(5) .
N1 C16 1.455(5) .
N2 C25 1.484(5) .
N2 C26 1.275(5) .
C1 C2 1.426(6) .
C1 C6 1.411(6) .
C2 C3 1.393(6) .
C2 C7 1.525(6) .
C3 C4 1.398(7) .
C4 C5 1.369(6) .
C4 C11 1.550(6) .
C5 C6 1.419(6) .
C6 C15 1.426(6) .
C7 C8 1.544(6) .
C7 C9 1.538(6) .
C7 C10 1.529(6) .
C11 C12 1.522(7) .
C11 C13 1.522(7) .
C11 C14 1.539(6) .
C16 C17 1.528(6) .
C17 C18 1.514(6) .
C23 C24 1.514(7) .
C24 C25 1.520(5) .
C26 C27 1.459(5) .
C27 C28 1.398(6) .
C27 C32 1.418(5) .
C28 C29 1.379(6) .
C29 C30 1.404(6) .
C29 C33 1.535(6) .
C30 C31 1.398(6) .
C31 C32 1.418(6) .
C31 C37 1.539(5) .
C33 C34 1.527(12) .
C33 C34X 1.538(13) .
C33 C35 1.457(12) .
C33 C35X 1.577(13) .
C33 C36 1.507(15) .
C33 C36X 1.513(15) .
C37 C38 1.526(7) .
C37 C39 1.534(6) .
C37 C40 1.533(6) .
C41 C42 1.494(6) .
C41X C42X 1.493(6) .
C44 C45 1.3900 .
C44 C43 1.3900 .
C45 C45 1.721(8) 3_675
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C42 1.3900 .
C42 C43 1.3900 .
C47X C42X 1.3900 .
C47X C46X 1.3900 .
C42X C43X 1.3900 .
C43X C44X 1.3900 .
C44X C45X 1.3900 .
C45X C45X 1.796(8) 3_675
C45X C46X 1.3900 .
