# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_MnHSiPh_xylylNC
_database_code_depnum_ccdc_archive 'CCDC 1946403'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H48 Mn N P4 Si'
_chemical_formula_sum            'C27 H48 Mn N P4 Si'
_chemical_formula_weight         593.57
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.0996(2)
_cell_length_b                   18.7393(4)
_cell_length_c                   15.7941(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.7800(10)
_cell_angle_gamma                90
_cell_volume                     3145.27(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.917
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;  
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0450 before and 0.0376 after correction.
The Ratio of minimum to maximum transmission is 0.9172.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.178
_diffrn_reflns_theta_min         1.730
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9601
_reflns_number_total             11961
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.1098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_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
2. Shared sites
{P3, P4A}
{P1, P1A}
3. Restrained distances
 P4-Mn1 \\sim Mn1-P2A
 with sigma of 0.005
 P3A-Mn1 \\sim Mn1-P2
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(P3A) = Uanis(P2)
Uanis(P4) = Uanis(P2A)
Uanis(C27) = Uanis(C21A)
Uanis(C18A) = Uanis(C16)
Uanis(C16A) = Uanis(C17)
Uanis(C18) = Uanis(C17A)
Uanis(C23) = Uanis(C25A)
Uanis(C19A) = Uanis(C27)
Uanis(C21) = Uanis(C24A)
Uanis(C21) = Uanis(C23A)
Uanis(C20) = Uanis(C22A)
Uanis(C24) = Uanis(C26A)
Uanis(C27A) = Uanis(C22)
Uanis(C26) = Uanis(C20A)
Uanis(P3) = Uanis(P4A)
Uanis(P1) = Uanis(P1A)
5. Same fragment restrains
{P1, P2, C16, C17, C18, C19, C20, C21} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C22, C23, C24, C25, C26, C27}
{P1, P2, C16, C17, C18, C19, C20, C21} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C16A, C17A, C18A, C19A, C20A, C21A}
{P1, P2, C16, C17, C18, C19, C20, C21} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C22A, C23A, C24A, C25A, C26A, C27A}
6. Others
 Sof(P1A)=Sof(P2A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(P3A)=Sof(P4A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(P3)=Sof(P4)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C24(H24A,H24B), C25(H25A,H25B), C18A(H18C,
 H18D), C19A(H19C,H19D), C24A(H24C,H24D), C25A(H25C,H25D)
7.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C27(H27A,H27B,
 H27C), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C23A(H23D,H23E,H23F),
 C26A(H26D,H26E,H26F)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C20A(H20D,H20E,H20F), C21A(H21D,H21E,
 H21F), C22A(H22D,H22E,H22F), C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65158(2) 0.37316(2) 0.28786(2) 0.00961(4) Uani 1 1 d D . . . .
Si1 Si 0.84091(3) 0.34356(2) 0.25628(2) 0.01407(6) Uani 1 1 d . . . . .
N1 N 0.72217(10) 0.52891(5) 0.29099(8) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.69698(10) 0.46651(6) 0.28818(7) 0.01251(19) Uani 1 1 d . . . . .
C2 C 0.77629(10) 0.59579(6) 0.29287(8) 0.0151(2) Uani 1 1 d . . . . .
C3 C 0.79844(11) 0.63791(6) 0.36993(8) 0.0172(2) Uani 1 1 d . . . . .
C4 C 0.85486(11) 0.70468(7) 0.37025(9) 0.0219(2) Uani 1 1 d . . . . .
H4 H 0.870552 0.733080 0.420549 0.026 Uiso 1 1 calc R . . . .
C5 C 0.88793(12) 0.72949(7) 0.29736(10) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.927427 0.773502 0.299474 0.029 Uiso 1 1 calc R . . . .
C6 C 0.86177(11) 0.68830(7) 0.22123(9) 0.0211(2) Uani 1 1 d . . . . .
H6 H 0.882933 0.705488 0.172148 0.025 Uiso 1 1 calc R . . . .
C7 C 0.80442(11) 0.62167(6) 0.21677(8) 0.0166(2) Uani 1 1 d . . . . .
C8 C 0.76131(13) 0.61292(8) 0.44924(9) 0.0244(3) Uani 1 1 d . . . . .
H8A H 0.671954 0.605561 0.433025 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.784618 0.648327 0.495008 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.803618 0.568916 0.470384 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.76959(13) 0.57911(7) 0.13269(9) 0.0240(3) Uani 1 1 d . . . . .
H9A H 0.815480 0.534983 0.141938 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.790069 0.605837 0.086856 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.680938 0.569284 0.115503 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.94406(11) 0.41184(6) 0.21896(8) 0.0161(2) Uani 1 1 d . . . . .
C11 C 1.00259(11) 0.46953(7) 0.27206(9) 0.0191(2) Uani 1 1 d . . . . .
H11 H 0.990384 0.475442 0.327467 0.023 Uiso 1 1 calc R . . . .
C12 C 1.07845(12) 0.51815(7) 0.24410(10) 0.0234(3) Uani 1 1 d . . . . .
H12 H 1.115451 0.555933 0.280549 0.028 Uiso 1 1 calc R . . . .
C13 C 1.09872(13) 0.51007(7) 0.16159(10) 0.0257(3) Uani 1 1 d . . . . .
H13 H 1.149099 0.542389 0.142699 0.031 Uiso 1 1 calc R . . . .
C14 C 1.04310(13) 0.45336(7) 0.10774(9) 0.0243(3) Uani 1 1 d . . . . .
H14 H 1.056726 0.447404 0.052768 0.029 Uiso 1 1 calc R . . . .
C15 C 0.96670(12) 0.40530(7) 0.13619(9) 0.0192(2) Uani 1 1 d . . . . .
H15 H 0.929671 0.367804 0.099218 0.023 Uiso 1 1 calc R . . . .
P1 P 0.54448(3) 0.38151(2) 0.14516(2) 0.01508(6) Uani 0.9510(8) 1 d D . P A 1
P2 P 0.60851(3) 0.25385(2) 0.26686(2) 0.01429(7) Uani 0.9510(8) 1 d D . P A 1
C16 C 0.42450(13) 0.45149(7) 0.10744(9) 0.0236(3) Uani 0.9510(8) 1 d D . P A 1
H16A H 0.361344 0.446493 0.137679 0.035 Uiso 0.9510(8) 1 calc GR . P A 1
H16B H 0.386204 0.446916 0.044886 0.035 Uiso 0.9510(8) 1 calc GR . P A 1
H16C H 0.463391 0.497557 0.120083 0.035 Uiso 0.9510(8) 1 calc GR . P A 1
C17 C 0.62623(13) 0.39269(7) 0.05979(8) 0.0211(3) Uani 0.9510(8) 1 d D . P A 1
H17A H 0.694144 0.359054 0.069861 0.032 Uiso 0.9510(8) 1 calc R . P A 1
H17B H 0.568124 0.384534 0.002480 0.032 Uiso 0.9510(8) 1 calc R . P A 1
H17C H 0.659034 0.440307 0.062536 0.032 Uiso 0.9510(8) 1 calc R . P A 1
C18 C 0.45380(12) 0.29915(6) 0.10537(8) 0.0211(3) Uani 0.9510(8) 1 d D . P A 1
H18A H 0.377501 0.298256 0.123586 0.025 Uiso 0.9510(8) 1 calc R . P A 1
H18B H 0.430912 0.296509 0.041360 0.025 Uiso 0.9510(8) 1 calc R . P A 1
C19 C 0.53981(12) 0.23670(6) 0.14682(8) 0.0214(3) Uani 0.9510(8) 1 d D . P A 1
H19A H 0.606463 0.231820 0.118786 0.026 Uiso 0.9510(8) 1 calc R . P A 1
H19B H 0.491854 0.192663 0.138042 0.026 Uiso 0.9510(8) 1 calc R . P A 1
C20 C 0.49174(12) 0.20711(7) 0.31017(9) 0.0211(3) Uani 0.9510(8) 1 d D . P A 1
H20A H 0.505893 0.219054 0.371379 0.032 Uiso 0.9510(8) 1 calc GR . P A 1
H20B H 0.500350 0.156502 0.304451 0.032 Uiso 0.9510(8) 1 calc GR . P A 1
H20C H 0.408435 0.221528 0.277152 0.032 Uiso 0.9510(8) 1 calc GR . P A 1
C21 C 0.72917(12) 0.18283(6) 0.29340(10) 0.0234(3) Uani 0.9510(8) 1 d D . P A 1
H21A H 0.800732 0.197537 0.275182 0.035 Uiso 0.9510(8) 1 calc R . P A 1
H21B H 0.754668 0.174227 0.355983 0.035 Uiso 0.9510(8) 1 calc R . P A 1
H21C H 0.694783 0.139838 0.262817 0.035 Uiso 0.9510(8) 1 calc R . P A 1
P3 P 0.75654(3) 0.36613(2) 0.43122(2) 0.01309(6) Uani 0.9510(8) 1 d D . P A 1
P4 P 0.48605(3) 0.40370(2) 0.33564(3) 0.01311(7) Uani 0.9510(8) 1 d D . P A 1
C22 C 0.90558(11) 0.41427(7) 0.47620(10) 0.0199(3) Uani 0.9510(8) 1 d D . P A 1
H22A H 0.970297 0.391799 0.456353 0.030 Uiso 0.9510(8) 1 calc GR . P A 1
H22B H 0.928649 0.413306 0.539639 0.030 Uiso 0.9510(8) 1 calc GR . P A 1
H22C H 0.895671 0.462860 0.456118 0.030 Uiso 0.9510(8) 1 calc GR . P A 1
C23 C 0.80175(13) 0.28051(6) 0.48865(9) 0.0225(3) Uani 0.9510(8) 1 d D . P A 1
H23A H 0.731967 0.248052 0.471918 0.034 Uiso 0.9510(8) 1 calc R . P A 1
H23B H 0.871847 0.260705 0.472577 0.034 Uiso 0.9510(8) 1 calc R . P A 1
H23C H 0.825015 0.288115 0.551401 0.034 Uiso 0.9510(8) 1 calc R . P A 1
C24 C 0.66248(11) 0.40592(7) 0.49953(8) 0.0187(2) Uani 0.9510(8) 1 d D . P A 1
H24A H 0.689673 0.386548 0.558984 0.022 Uiso 0.9510(8) 1 calc R . P A 1
H24B H 0.674396 0.457227 0.503150 0.022 Uiso 0.9510(8) 1 calc R . P A 1
C25 C 0.52373(11) 0.38841(7) 0.45655(7) 0.0203(2) Uani 0.9510(8) 1 d D . P A 1
H25A H 0.471318 0.418569 0.481249 0.024 Uiso 0.9510(8) 1 calc R . P A 1
H25B H 0.507366 0.339036 0.468018 0.024 Uiso 0.9510(8) 1 calc R . P A 1
C26 C 0.44418(14) 0.49922(6) 0.33000(10) 0.0201(3) Uani 0.9510(8) 1 d D . P A 1
H26A H 0.516104 0.526595 0.361829 0.030 Uiso 0.9510(8) 1 calc GR . P A 1
H26B H 0.376811 0.506485 0.355899 0.030 Uiso 0.9510(8) 1 calc GR . P A 1
H26C H 0.417824 0.514277 0.269326 0.030 Uiso 0.9510(8) 1 calc GR . P A 1
C27 C 0.32462(11) 0.36751(7) 0.30073(9) 0.0215(3) Uani 0.9510(8) 1 d D . P A 1
H27A H 0.327961 0.316336 0.299760 0.032 Uiso 0.9510(8) 1 calc R . P A 1
H27B H 0.280282 0.382538 0.341596 0.032 Uiso 0.9510(8) 1 calc R . P A 1
H27C H 0.281625 0.384829 0.242653 0.032 Uiso 0.9510(8) 1 calc R . P A 1
P1A P 0.54448(3) 0.38151(2) 0.14516(2) 0.01508(6) Uani 0.0490(8) 1 d D . P A -1
P2A P 0.4624(4) 0.3948(4) 0.3093(3) 0.01311(7) Uani 0.0490(8) 1 d D . P A -1
C16A C 0.5860(10) 0.4238(9) 0.0523(8) 0.0211(3) Uani 0.0490(8) 1 d D . P A -1
H16D H 0.608062 0.472800 0.066370 0.032 Uiso 0.0490(8) 1 calc R . P A -1
H16E H 0.656290 0.399209 0.041873 0.032 Uiso 0.0490(8) 1 calc R . P A -1
H16F H 0.515402 0.421407 0.000170 0.032 Uiso 0.0490(8) 1 calc R . P A -1
C17A C 0.5086(15) 0.2914(4) 0.0979(12) 0.0211(3) Uani 0.0490(8) 1 d D . P A -1
H17D H 0.484266 0.261280 0.139315 0.032 Uiso 0.0490(8) 1 calc R . P A -1
H17E H 0.440912 0.294110 0.044010 0.032 Uiso 0.0490(8) 1 calc R . P A -1
H17F H 0.581800 0.271912 0.085713 0.032 Uiso 0.0490(8) 1 calc R . P A -1
C18A C 0.3827(6) 0.4162(8) 0.1288(4) 0.0236(3) Uani 0.0490(8) 1 d D . P A -1
H18C H 0.383497 0.467935 0.130744 0.028 Uiso 0.0490(8) 1 calc R . P A -1
H18D H 0.328226 0.401122 0.071836 0.028 Uiso 0.0490(8) 1 calc R . P A -1
C19A C 0.3355(4) 0.3860(9) 0.2035(4) 0.0215(3) Uani 0.0490(8) 1 d D . P A -1
H19C H 0.312822 0.336201 0.192138 0.026 Uiso 0.0490(8) 1 calc R . P A -1
H19D H 0.261434 0.411997 0.206874 0.026 Uiso 0.0490(8) 1 calc R . P A -1
C20A C 0.437(2) 0.4881(5) 0.3380(12) 0.0201(3) Uani 0.0490(8) 1 d D . P A -1
H20D H 0.480625 0.496421 0.399200 0.030 Uiso 0.0490(8) 1 calc GR . P A -1
H20E H 0.349020 0.496610 0.327657 0.030 Uiso 0.0490(8) 1 calc GR . P A -1
H20F H 0.469546 0.519854 0.301960 0.030 Uiso 0.0490(8) 1 calc GR . P A -1
C21A C 0.3840(13) 0.3517(11) 0.3844(6) 0.0215(3) Uani 0.0490(8) 1 d D . P A -1
H21D H 0.446366 0.334800 0.436110 0.032 Uiso 0.0490(8) 1 calc GR . P A -1
H21E H 0.334271 0.312291 0.354630 0.032 Uiso 0.0490(8) 1 calc GR . P A -1
H21F H 0.330530 0.385724 0.401353 0.032 Uiso 0.0490(8) 1 calc GR . P A -1
P3A P 0.6403(6) 0.25116(10) 0.3019(3) 0.01429(7) Uani 0.0490(8) 1 d D . P A -1
P4A P 0.75654(3) 0.36613(2) 0.43122(2) 0.01309(6) Uani 0.0490(8) 1 d D . P A -1
C22A C 0.4806(8) 0.2134(10) 0.2740(10) 0.0211(3) Uani 0.0490(8) 1 d D . P A -1
H22D H 0.435021 0.234834 0.310597 0.032 Uiso 0.0490(8) 1 calc GR . P A -1
H22E H 0.485772 0.162767 0.283817 0.032 Uiso 0.0490(8) 1 calc GR . P A -1
H22F H 0.437819 0.222803 0.212958 0.032 Uiso 0.0490(8) 1 calc GR . P A -1
C23A C 0.7128(17) 0.1841(8) 0.2467(8) 0.0234(3) Uani 0.0490(8) 1 d D . P A -1
H23D H 0.799570 0.196131 0.255032 0.035 Uiso 0.0490(8) 1 calc R . P A -1
H23E H 0.707537 0.137931 0.271701 0.035 Uiso 0.0490(8) 1 calc R . P A -1
H23F H 0.669233 0.183335 0.184648 0.035 Uiso 0.0490(8) 1 calc R . P A -1
C24A C 0.7037(14) 0.2220(3) 0.4187(3) 0.0234(3) Uani 0.0490(8) 1 d D . P A -1
H24C H 0.637892 0.222855 0.447896 0.028 Uiso 0.0490(8) 1 calc R . P A -1
H24D H 0.736203 0.173749 0.421293 0.028 Uiso 0.0490(8) 1 calc R . P A -1
C25A C 0.8093(11) 0.27368(15) 0.4643(6) 0.0225(3) Uani 0.0490(8) 1 d D . P A -1
H25C H 0.884454 0.262987 0.447132 0.027 Uiso 0.0490(8) 1 calc R . P A -1
H25D H 0.829131 0.268701 0.528018 0.027 Uiso 0.0490(8) 1 calc R . P A -1
C26A C 0.704(2) 0.3937(9) 0.5273(9) 0.0187(2) Uani 0.0490(8) 1 d D . P A -1
H26D H 0.622532 0.374172 0.521898 0.028 Uiso 0.0490(8) 1 calc R . P A -1
H26E H 0.762965 0.376447 0.580663 0.028 Uiso 0.0490(8) 1 calc R . P A -1
H26F H 0.700480 0.444838 0.529257 0.028 Uiso 0.0490(8) 1 calc R . P A -1
C27A C 0.9104(6) 0.4119(6) 0.4639(16) 0.0199(3) Uani 0.0490(8) 1 d D . P A -1
H27D H 0.947731 0.409541 0.416211 0.030 Uiso 0.0490(8) 1 calc GR . P A -1
H27E H 0.964671 0.389064 0.515207 0.030 Uiso 0.0490(8) 1 calc GR . P A -1
H27F H 0.898650 0.460953 0.477249 0.030 Uiso 0.0490(8) 1 calc GR . P A -1
H1A H 0.9358(15) 0.3090(9) 0.3268(11) 0.023(4) Uiso 1 1 d . . . . .
H1B H 0.8292(15) 0.2907(9) 0.1854(11) 0.023(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si1 2.3619(3) . ?
Mn1 C1 1.8201(11) . ?
Mn1 P1 2.2295(3) . ?
Mn1 P2 2.2903(3) . ?
Mn1 P3 2.2312(3) . ?
Mn1 P4 2.2525(3) . ?
Mn1 P1A 2.2295(3) . ?
Mn1 P2A 2.259(4) . ?
Mn1 P3A 2.3037(19) . ?
Mn1 P4A 2.2312(3) . ?
Si1 C10 1.9197(12) . ?
Si1 H1A 1.447(16) . ?
Si1 H1B 1.471(17) . ?
N1 C1 1.2001(15) . ?
N1 C2 1.3865(15) . ?
C2 C3 1.4113(17) . ?
C2 C7 1.4121(17) . ?
C3 C4 1.3985(17) . ?
C3 C8 1.5022(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.3939(16) . ?
C7 C9 1.5009(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.4069(17) . ?
C10 C15 1.4061(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.3960(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3973(18) . ?
C15 H15 0.9300 . ?
P1 C16 1.8413(12) . ?
P1 C17 1.8416(11) . ?
P1 C18 1.8505(11) . ?
P1 C16A 1.839(2) . ?
P1 C17A 1.842(2) . ?
P1 C18A 1.856(2) . ?
P2 C19 1.8558(12) . ?
P2 C20 1.8512(11) . ?
P2 C21 1.8485(11) . ?
P2 P3A 0.567(4) . ?
P2 C22A 1.642(8) . ?
P2 C23A 1.834(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 P1A 1.8413(12) . ?
C16 C18A 0.925(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 P1A 1.8416(11) . ?
C17 C16A 0.723(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.5326(16) . ?
C18 P1A 1.8505(11) . ?
C18 C17A 0.668(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C17A 1.271(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 P3A 1.882(6) . ?
C20 C22A 0.561(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 P3A 1.645(5) . ?
C21 C23A 0.707(12) . ?
P3 C22 1.8376(11) . ?
P3 C23 1.8401(11) . ?
P3 C24 1.8602(11) . ?
P3 C25A 1.855(2) . ?
P3 C26A 1.847(2) . ?
P3 C27A 1.846(2) . ?
P4 C25 1.8554(12) . ?
P4 C26 1.8449(11) . ?
P4 C27 1.8450(11) . ?
P4 C19A 2.290(6) . ?
P4 C20A 1.676(9) . ?
P4 C21A 1.824(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 P4A 1.8376(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 P4A 1.8401(11) . ?
C23 C24A 1.706(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.5286(15) . ?
C24 P4A 1.8602(11) . ?
C24 C26A 0.59(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 P2A 2.230(4) . ?
C25 C21A 1.777(13) . ?
C25 C26A 2.00(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 P2A 2.004(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 P2A 1.580(5) . ?
C27 C19A 1.612(7) . ?
C27 C21A 1.328(10) . ?
P1A C16A 1.839(2) . ?
P1A C17A 1.842(2) . ?
P1A C18A 1.856(2) . ?
P2A C19A 1.856(2) . ?
P2A C20A 1.8475(19) . ?
P2A C21A 1.846(2) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C19A 1.531(2) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
P3A C22A 1.840(2) . ?
P3A C23A 1.842(2) . ?
P3A C24A 1.857(2) . ?
P4A C25A 1.855(2) . ?
P4A C26A 1.847(2) . ?
P4A C27A 1.846(2) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.530(2) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?

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
C1 Mn1 Si1 87.92(3) . . ?
C1 Mn1 P1 90.10(4) . . ?
C1 Mn1 P2 169.96(4) . . ?
C1 Mn1 P3 89.47(4) . . ?
C1 Mn1 P4 90.39(3) . . ?
C1 Mn1 P1A 90.10(4) . . ?
C1 Mn1 P2A 95.5(2) . . ?
C1 Mn1 P3A 167.47(15) . . ?
C1 Mn1 P4A 89.47(4) . . ?
P1 Mn1 Si1 92.879(13) . . ?
P1 Mn1 P2 83.915(13) . . ?
P1 Mn1 P3 179.031(14) . . ?
P1 Mn1 P4 94.155(14) . . ?
P1 Mn1 P2A 83.77(12) . . ?
P1 Mn1 P3A 98.00(10) . . ?
P1 Mn1 P4A 179.031(14) . . ?
P2 Mn1 Si1 84.341(12) . . ?
P2 Mn1 P3A 14.16(10) . . ?
P3 Mn1 Si1 87.976(12) . . ?
P3 Mn1 P2 96.627(13) . . ?
P3 Mn1 P4 84.978(13) . . ?
P3 Mn1 P2A 95.40(12) . . ?
P3 Mn1 P3A 82.56(10) . . ?
P4 Mn1 Si1 172.770(15) . . ?
P4 Mn1 P2 98.062(13) . . ?
P4 Mn1 P2A 11.57(13) . . ?
P4 Mn1 P3A 98.49(17) . . ?
P1A Mn1 Si1 92.879(13) . . ?
P1A Mn1 P1 0.0 . . ?
P1A Mn1 P2 83.915(13) . . ?
P1A Mn1 P3 179.031(14) . . ?
P1A Mn1 P4 94.155(14) . . ?
P1A Mn1 P2A 83.77(12) . . ?
P1A Mn1 P3A 98.00(10) . . ?
P1A Mn1 P4A 179.031(14) . . ?
P2A Mn1 Si1 175.20(16) . . ?
P2A Mn1 P2 91.9(2) . . ?
P2A Mn1 P3A 94.9(3) . . ?
P3A Mn1 Si1 82.16(17) . . ?
P4A Mn1 Si1 87.976(12) . . ?
P4A Mn1 P2 96.627(13) . . ?
P4A Mn1 P3 0.0 . . ?
P4A Mn1 P4 84.978(13) . . ?
P4A Mn1 P2A 95.40(12) . . ?
P4A Mn1 P3A 82.56(10) . . ?
Mn1 Si1 H1A 115.9(6) . . ?
Mn1 Si1 H1B 115.5(6) . . ?
C10 Si1 Mn1 123.65(4) . . ?
C10 Si1 H1A 99.7(6) . . ?
C10 Si1 H1B 98.3(6) . . ?
H1A Si1 H1B 99.7(9) . . ?
C1 N1 C2 167.54(12) . . ?
N1 C1 Mn1 176.32(10) . . ?
N1 C2 C3 119.37(11) . . ?
N1 C2 C7 119.55(11) . . ?
C3 C2 C7 121.04(10) . . ?
C2 C3 C8 121.57(11) . . ?
C4 C3 C2 118.02(12) . . ?
C4 C3 C8 120.41(12) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.53(12) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.60(12) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.36(12) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C9 120.45(11) . . ?
C6 C7 C2 118.33(11) . . ?
C6 C7 C9 121.19(12) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 122.88(9) . . ?
C15 C10 Si1 120.65(9) . . ?
C15 C10 C11 116.46(11) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.99(12) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.00(12) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.51(12) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.99(13) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.0 . . ?
C14 C15 C10 122.05(12) . . ?
C14 C15 H15 119.0 . . ?
C16 P1 Mn1 120.12(5) . . ?
C16 P1 C17 98.36(6) . . ?
C16 P1 C18 102.27(6) . . ?
C16 P1 C17A 118.0(5) . . ?
C16 P1 C18A 29.0(4) . . ?
C17 P1 Mn1 121.10(5) . . ?
C17 P1 C18 100.42(6) . . ?
C17 P1 C17A 84.4(6) . . ?
C17 P1 C18A 121.3(2) . . ?
C18 P1 Mn1 111.33(4) . . ?
C18 P1 C18A 80.5(5) . . ?
C16A P1 Mn1 130.8(5) . . ?
C16A P1 C16 76.1(3) . . ?
C16A P1 C17 22.6(4) . . ?
C16A P1 C18 109.0(6) . . ?
C16A P1 C17A 98.41(19) . . ?
C16A P1 C18A 101.1(2) . . ?
C17A P1 Mn1 109.6(6) . . ?
C17A P1 C18 20.8(5) . . ?
C17A P1 C18A 100.20(19) . . ?
C18A P1 Mn1 112.2(2) . . ?
C19 P2 Mn1 108.91(4) . . ?
C20 P2 Mn1 123.20(5) . . ?
C20 P2 C19 99.82(6) . . ?
C21 P2 Mn1 124.25(5) . . ?
C21 P2 C19 99.44(6) . . ?
C21 P2 C20 96.56(6) . . ?
P3A P2 Mn1 84.27(18) . . ?
P3A P2 C19 160.0(5) . . ?
P3A P2 C20 84.4(6) . . ?
P3A P2 C21 60.5(5) . . ?
P3A P2 C22A 101.5(8) . . ?
P3A P2 C23A 81.9(7) . . ?
C22A P2 Mn1 126.1(7) . . ?
C22A P2 C19 83.2(5) . . ?
C22A P2 C20 17.2(5) . . ?
C22A P2 C21 103.6(7) . . ?
C22A P2 C23A 106.5(3) . . ?
C23A P2 Mn1 127.2(6) . . ?
C23A P2 C19 78.1(4) . . ?
C23A P2 C20 105.7(6) . . ?
C23A P2 C21 22.1(4) . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
P1 C16 P1A 0.0 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1A C16 H16A 109.5 . . ?
P1A C16 H16B 109.5 . . ?
P1A C16 H16C 109.5 . . ?
C18A C16 P1 76.4(3) . . ?
C18A C16 H16A 40.0 . . ?
C18A C16 H16B 101.1 . . ?
C18A C16 H16C 144.0 . . ?
C18A C16 P1A 76.4(3) . . ?
P1 C17 H17A 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
P1 C17 P1A 0.0 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1A C17 H17A 109.5 . . ?
P1A C17 H17B 109.5 . . ?
P1A C17 H17C 109.5 . . ?
C16A C17 P1 78.5(3) . . ?
C16A C17 H17A 167.1 . . ?
C16A C17 H17B 76.0 . . ?
C16A C17 H17C 57.7 . . ?
C16A C17 P1A 78.5(3) . . ?
P1 C18 H18A 110.5 . . ?
P1 C18 H18B 110.5 . . ?
P1 C18 P1A 0.0 . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 P1 106.33(8) . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C19 C18 P1A 106.33(8) . . ?
P1A C18 H18A 110.5 . . ?
P1A C18 H18B 110.5 . . ?
C17A C18 P1 78.9(3) . . ?
C17A C18 H18A 165.0 . . ?
C17A C18 H18B 77.4 . . ?
C17A C18 C19 54.8(15) . . ?
C17A C18 P1A 78.9(3) . . ?
P2 C19 H19A 109.9 . . ?
P2 C19 H19B 109.9 . . ?
C18 C19 P2 109.00(8) . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C17A C19 P2 116.2(5) . . ?
C17A C19 C18 25.4(8) . . ?
C17A C19 H19A 84.8 . . ?
C17A C19 H19B 123.9 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
P2 C20 P3A 17.43(12) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3A C20 H20A 94.3 . . ?
P3A C20 H20B 108.3 . . ?
P3A C20 H20C 124.4 . . ?
C22A C20 P2 59.7(6) . . ?
C22A C20 H20A 154.3 . . ?
C22A C20 H20B 96.3 . . ?
C22A C20 H20C 59.6 . . ?
C22A C20 P3A 77.1(6) . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3A C21 P2 17.44(14) . . ?
P3A C21 H21A 111.6 . . ?
P3A C21 H21B 93.0 . . ?
P3A C21 H21C 122.2 . . ?
C23A C21 P2 77.8(7) . . ?
C23A C21 H21A 70.3 . . ?
C23A C21 H21B 171.9 . . ?
C23A C21 H21C 63.8 . . ?
C23A C21 P3A 94.6(7) . . ?
C22 P3 Mn1 120.76(5) . . ?
C22 P3 C23 98.66(6) . . ?
C22 P3 C24 99.93(6) . . ?
C22 P3 C25A 100.0(3) . . ?
C22 P3 C26A 90.3(8) . . ?
C22 P3 C27A 6.8(8) . . ?
C23 P3 Mn1 122.67(5) . . ?
C23 P3 C24 100.51(6) . . ?
C23 P3 C25A 13.5(4) . . ?
C23 P3 C26A 86.8(5) . . ?
C23 P3 C27A 99.7(4) . . ?
C24 P3 Mn1 110.42(4) . . ?
C25A P3 Mn1 111.8(2) . . ?
C25A P3 C24 113.3(5) . . ?
C26A P3 Mn1 128.4(7) . . ?
C26A P3 C24 18.2(6) . . ?
C26A P3 C25A 100.2(2) . . ?
C27A P3 Mn1 115.2(7) . . ?
C27A P3 C24 106.3(7) . . ?
C27A P3 C25A 99.4(2) . . ?
C27A P3 C26A 97.14(19) . . ?
Mn1 P4 C19A 96.26(14) . . ?
C25 P4 Mn1 110.02(4) . . ?
C25 P4 C19A 143.5(2) . . ?
C26 P4 Mn1 116.67(5) . . ?
C26 P4 C25 100.27(7) . . ?
C26 P4 C19A 89.4(4) . . ?
C27 P4 Mn1 128.47(5) . . ?
C27 P4 C25 99.31(6) . . ?
C27 P4 C26 97.63(6) . . ?
C27 P4 C19A 44.29(18) . . ?
C20A P4 Mn1 123.1(8) . . ?
C20A P4 C25 95.8(7) . . ?
C20A P4 C26 6.6(9) . . ?
C20A P4 C27 93.6(8) . . ?
C20A P4 C19A 90.1(4) . . ?
C20A P4 C21A 104.6(3) . . ?
C21A P4 Mn1 132.2(7) . . ?
C21A P4 C25 57.7(4) . . ?
C21A P4 C26 111.1(8) . . ?
C21A P4 C27 42.4(4) . . ?
C21A P4 C19A 85.9(3) . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
P3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P4A C22 P3 0.0 . . ?
P4A C22 H22A 109.5 . . ?
P4A C22 H22B 109.5 . . ?
P4A C22 H22C 109.5 . . ?
P3 C23 H23A 109.5 . . ?
P3 C23 H23B 109.5 . . ?
P3 C23 H23C 109.5 . . ?
P3 C23 P4A 0.0 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P4A C23 H23A 109.5 . . ?
P4A C23 H23B 109.5 . . ?
P4A C23 H23C 109.5 . . ?
C24A C23 P3 102.1(2) . . ?
C24A C23 H23A 26.1 . . ?
C24A C23 H23B 89.7 . . ?
C24A C23 H23C 134.0 . . ?
C24A C23 P4A 102.1(2) . . ?
P3 C24 H24A 110.0 . . ?
P3 C24 H24B 110.0 . . ?
P3 C24 P4A 0.0 . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 P3 108.58(8) . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C25 C24 P4A 108.58(8) . . ?
P4A C24 H24A 110.0 . . ?
P4A C24 H24B 110.0 . . ?
C26A C24 P3 79.7(3) . . ?
C26A C24 H24A 34.0 . . ?
C26A C24 H24B 106.1 . . ?
C26A C24 C25 137(2) . . ?
C26A C24 P4A 79.7(3) . . ?
P4 C25 H25A 109.9 . . ?
P4 C25 H25B 109.9 . . ?
P4 C25 P2A 7.28(18) . . ?
P4 C25 C26A 117.4(2) . . ?
C24 C25 P4 108.83(8) . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C24 C25 P2A 114.64(15) . . ?
C24 C25 C21A 161.6(6) . . ?
C24 C25 C26A 11.6(5) . . ?
H25A C25 H25B 108.3 . . ?
P2A C25 H25A 110.5 . . ?
P2A C25 H25B 103.2 . . ?
C21A C25 P4 60.24(16) . . ?
C21A C25 H25A 88.3 . . ?
C21A C25 H25B 64.9 . . ?
C21A C25 P2A 53.43(17) . . ?
C21A C25 C26A 158.1(8) . . ?
C26A C25 H25A 111.6 . . ?
C26A C25 H25B 98.9 . . ?
C26A C25 P2A 122.4(2) . . ?
P4 C26 H26A 109.5 . . ?
P4 C26 H26B 109.5 . . ?
P4 C26 H26C 109.5 . . ?
P4 C26 P2A 12.73(14) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2A C26 H26A 120.0 . . ?
P2A C26 H26B 109.6 . . ?
P2A C26 H26C 98.1 . . ?
P4 C27 H27A 109.5 . . ?
P4 C27 H27B 109.5 . . ?
P4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2A C27 P4 12.44(14) . . ?
P2A C27 H27A 106.5 . . ?
P2A C27 H27B 121.2 . . ?
P2A C27 H27C 100.0 . . ?
P2A C27 C19A 71.07(19) . . ?
C19A C27 P4 82.7(2) . . ?
C19A C27 H27A 100.7 . . ?
C19A C27 H27B 140.5 . . ?
C19A C27 H27C 34.0 . . ?
C21A C27 P4 67.9(4) . . ?
C21A C27 H27A 77.5 . . ?
C21A C27 H27B 66.4 . . ?
C21A C27 H27C 173.0 . . ?
C21A C27 P2A 78.3(4) . . ?
C21A C27 C19A 147.5(6) . . ?
C16 P1A Mn1 120.12(5) . . ?
C16 P1A C17 98.36(6) . . ?
C16 P1A C18 102.27(6) . . ?
C16 P1A C17A 118.0(5) . . ?
C16 P1A C18A 29.0(4) . . ?
C17 P1A Mn1 121.10(5) . . ?
C17 P1A C18 100.42(6) . . ?
C17 P1A C17A 84.4(6) . . ?
C17 P1A C18A 121.3(2) . . ?
C18 P1A Mn1 111.33(4) . . ?
C18 P1A C18A 80.5(5) . . ?
C16A P1A Mn1 130.8(5) . . ?
C16A P1A C16 76.1(3) . . ?
C16A P1A C17 22.6(4) . . ?
C16A P1A C18 109.0(6) . . ?
C16A P1A C17A 98.41(19) . . ?
C16A P1A C18A 101.1(2) . . ?
C17A P1A Mn1 109.6(6) . . ?
C17A P1A C18 20.8(5) . . ?
C17A P1A C18A 100.20(19) . . ?
C18A P1A Mn1 112.2(2) . . ?
C25 P2A Mn1 97.4(2) . . ?
C26 P2A Mn1 110.0(3) . . ?
C26 P2A C25 84.1(2) . . ?
C27 P2A Mn1 147.9(4) . . ?
C27 P2A C25 93.95(19) . . ?
C27 P2A C26 100.9(3) . . ?
C27 P2A C19A 55.3(3) . . ?
C27 P2A C20A 96.7(7) . . ?
C27 P2A C21A 44.8(4) . . ?
C19A P2A Mn1 110.2(2) . . ?
C19A P2A C25 149.1(3) . . ?
C19A P2A C26 98.5(6) . . ?
C20A P2A Mn1 114.7(8) . . ?
C20A P2A C25 79.5(6) . . ?
C20A P2A C26 6.4(8) . . ?
C20A P2A C19A 100.1(2) . . ?
C21A P2A Mn1 130.5(7) . . ?
C21A P2A C25 50.6(4) . . ?
C21A P2A C26 103.5(8) . . ?
C21A P2A C19A 99.42(19) . . ?
C21A P2A C20A 97.16(19) . . ?
P1 C16A H16D 109.5 . . ?
P1 C16A H16E 109.5 . . ?
P1 C16A H16F 109.5 . . ?
C17 C16A P1 78.9(3) . . ?
C17 C16A P1A 78.9(3) . . ?
C17 C16A H16D 129.0 . . ?
C17 C16A H16E 31.5 . . ?
C17 C16A H16F 114.6 . . ?
P1A C16A P1 0.0 . . ?
P1A C16A H16D 109.5 . . ?
P1A C16A H16E 109.5 . . ?
P1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
P1 C17A H17D 109.5 . . ?
P1 C17A H17E 109.5 . . ?
P1 C17A H17F 109.5 . . ?
C18 C17A P1 80.3(3) . . ?
C18 C17A C19 99.8(19) . . ?
C18 C17A P1A 80.3(3) . . ?
C18 C17A H17D 63.8 . . ?
C18 C17A H17E 68.1 . . ?
C18 C17A H17F 170.0 . . ?
C19 C17A P1 120.3(10) . . ?
C19 C17A P1A 120.3(10) . . ?
C19 C17A H17D 36.1 . . ?
C19 C17A H17E 126.0 . . ?
C19 C17A H17F 73.5 . . ?
P1A C17A P1 0.0 . . ?
P1A C17A H17D 109.5 . . ?
P1A C17A H17E 109.5 . . ?
P1A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
P1 C18A P1A 0.0 . . ?
P1 C18A H18C 110.3 . . ?
P1 C18A H18D 110.3 . . ?
C16 C18A P1 74.6(2) . . ?
C16 C18A P1A 74.6(2) . . ?
C16 C18A H18C 45.3 . . ?
C16 C18A H18D 96.5 . . ?
C16 C18A C19A 149.8(10) . . ?
P1A C18A H18C 110.3 . . ?
P1A C18A H18D 110.3 . . ?
H18C C18A H18D 108.5 . . ?
C19A C18A P1 107.2(2) . . ?
C19A C18A P1A 107.2(2) . . ?
C19A C18A H18C 110.3 . . ?
C19A C18A H18D 110.3 . . ?
P4 C19A H19C 113.0 . . ?
P4 C19A H19D 106.5 . . ?
C27 C19A P4 53.04(16) . . ?
C27 C19A P2A 53.7(2) . . ?
C27 C19A H19C 83.3 . . ?
C27 C19A H19D 76.0 . . ?
P2A C19A P4 3.8(2) . . ?
P2A C19A H19C 109.9 . . ?
P2A C19A H19D 109.9 . . ?
C18A C19A P4 109.1(3) . . ?
C18A C19A C27 161.8(4) . . ?
C18A C19A P2A 108.8(2) . . ?
C18A C19A H19C 109.9 . . ?
C18A C19A H19D 109.9 . . ?
H19C C19A H19D 108.3 . . ?
P4 C20A P2A 13.74(17) . . ?
P4 C20A H20D 96.0 . . ?
P4 C20A H20E 118.2 . . ?
P4 C20A H20F 113.2 . . ?
P2A C20A H20D 109.5 . . ?
P2A C20A H20E 109.5 . . ?
P2A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P4 C21A P2A 14.22(16) . . ?
P4 C21A H21D 98.8 . . ?
P4 C21A H21E 123.0 . . ?
P4 C21A H21F 105.8 . . ?
C25 C21A P4 62.0(3) . . ?
C25 C21A P2A 75.9(3) . . ?
C25 C21A H21D 45.6 . . ?
C25 C21A H21E 152.1 . . ?
C25 C21A H21F 93.4 . . ?
C27 C21A P4 69.6(2) . . ?
C27 C21A C25 130.0(7) . . ?
C27 C21A P2A 56.9(2) . . ?
C27 C21A H21D 161.7 . . ?
C27 C21A H21E 68.6 . . ?
C27 C21A H21F 87.8 . . ?
P2A C21A H21D 109.5 . . ?
P2A C21A H21E 109.5 . . ?
P2A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
P2 P3A Mn1 81.6(2) . . ?
P2 P3A C20 78.2(6) . . ?
P2 P3A C21 102.0(5) . . ?
P2 P3A C22A 61.0(8) . . ?
P2 P3A C23A 80.3(7) . . ?
P2 P3A C24A 161.4(6) . . ?
C20 P3A Mn1 121.0(3) . . ?
C21 P3A Mn1 135.6(3) . . ?
C21 P3A C20 102.84(12) . . ?
C21 P3A C22A 103.9(7) . . ?
C21 P3A C23A 22.5(4) . . ?
C21 P3A C24A 77.8(4) . . ?
C22A P3A Mn1 115.7(7) . . ?
C22A P3A C20 17.3(4) . . ?
C22A P3A C23A 98.41(19) . . ?
C22A P3A C24A 100.8(2) . . ?
C23A P3A Mn1 126.0(6) . . ?
C23A P3A C20 104.2(7) . . ?
C23A P3A C24A 100.22(19) . . ?
C24A P3A Mn1 111.85(18) . . ?
C24A P3A C20 83.7(4) . . ?
C22 P4A Mn1 120.76(5) . . ?
C22 P4A C23 98.66(6) . . ?
C22 P4A C24 99.93(6) . . ?
C22 P4A C25A 100.0(3) . . ?
C22 P4A C26A 90.3(8) . . ?
C22 P4A C27A 6.8(8) . . ?
C23 P4A Mn1 122.67(5) . . ?
C23 P4A C24 100.51(6) . . ?
C23 P4A C25A 13.5(4) . . ?
C23 P4A C26A 86.8(5) . . ?
C23 P4A C27A 99.7(4) . . ?
C24 P4A Mn1 110.42(4) . . ?
C25A P4A Mn1 111.8(2) . . ?
C25A P4A C24 113.3(5) . . ?
C26A P4A Mn1 128.4(7) . . ?
C26A P4A C24 18.2(6) . . ?
C26A P4A C25A 100.2(2) . . ?
C27A P4A Mn1 115.2(7) . . ?
C27A P4A C24 106.3(7) . . ?
C27A P4A C25A 99.4(2) . . ?
C27A P4A C26A 97.14(19) . . ?
P2 C22A P3A 17.56(15) . . ?
P2 C22A H22D 117.7 . . ?
P2 C22A H22E 117.1 . . ?
P2 C22A H22F 91.9 . . ?
C20 C22A P2 103.1(7) . . ?
C20 C22A P3A 85.6(7) . . ?
C20 C22A H22D 58.2 . . ?
C20 C22A H22E 69.1 . . ?
C20 C22A H22F 163.8 . . ?
P3A C22A H22D 109.5 . . ?
P3A C22A H22E 109.5 . . ?
P3A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
P2 C23A P3A 17.73(13) . . ?
P2 C23A H23D 117.9 . . ?
P2 C23A H23E 117.0 . . ?
P2 C23A H23F 91.7 . . ?
C21 C23A P2 80.1(5) . . ?
C21 C23A P3A 62.9(4) . . ?
C21 C23A H23D 85.4 . . ?
C21 C23A H23E 64.4 . . ?
C21 C23A H23F 165.1 . . ?
P3A C23A H23D 109.5 . . ?
P3A C23A H23E 109.5 . . ?
P3A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C23 C24A P3A 116.2(3) . . ?
C23 C24A H24C 96.3 . . ?
C23 C24A H24D 114.3 . . ?
P3A C24A H24C 110.2 . . ?
P3A C24A H24D 110.2 . . ?
H24C C24A H24D 108.5 . . ?
C25A C24A C23 14.1(6) . . ?
C25A C24A P3A 107.5(2) . . ?
C25A C24A H24C 110.2 . . ?
C25A C24A H24D 110.2 . . ?
P3 C25A P4A 0.0 . . ?
P3 C25A H25C 109.9 . . ?
P3 C25A H25D 109.9 . . ?
P4A C25A H25C 109.9 . . ?
P4A C25A H25D 109.9 . . ?
C24A C25A P3 108.8(2) . . ?
C24A C25A P4A 108.8(2) . . ?
C24A C25A H25C 109.9 . . ?
C24A C25A H25D 109.9 . . ?
H25C C25A H25D 108.3 . . ?
P3 C26A C25 91.6(8) . . ?
P3 C26A H26D 109.5 . . ?
P3 C26A H26E 109.5 . . ?
P3 C26A H26F 109.5 . . ?
C24 C26A P3 82.2(4) . . ?
C24 C26A C25 31.6(17) . . ?
C24 C26A P4A 82.2(4) . . ?
C24 C26A H26D 63.7 . . ?
C24 C26A H26E 168.3 . . ?
C24 C26A H26F 66.5 . . ?
C25 C26A H26D 32.8 . . ?
C25 C26A H26E 142.3 . . ?
C25 C26A H26F 91.2 . . ?
P4A C26A P3 0.0 . . ?
P4A C26A C25 91.6(8) . . ?
P4A C26A H26D 109.5 . . ?
P4A C26A H26E 109.5 . . ?
P4A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
P3 C27A H27D 109.5 . . ?
P3 C27A H27E 109.5 . . ?
P3 C27A H27F 109.5 . . ?
P4A C27A P3 0.0 . . ?
P4A C27A H27D 109.5 . . ?
P4A C27A H27E 109.5 . . ?
P4A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSinBu_xylylNC
_database_code_depnum_ccdc_archive 'CCDC 1946404'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H52 Mn N P4 Si'
_chemical_formula_sum            'C25 H52 Mn N P4 Si'
_chemical_formula_weight         573.58
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.3395(10)
_cell_length_b                   18.5712(10)
_cell_length_c                   19.5632(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6299.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7762
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0564 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.8433.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41001
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7105
_reflns_number_total             9543
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     735
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.189
_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)+34.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1859
_refine_special_details          ?
_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
2. Restrained distances
 Mn1-P2B \\sim Mn1-P1A \\sim Mn1-P1
 with sigma of 0.005
 Mn1-P1B \\sim Mn1-P2A \\sim Mn1-P3
 with sigma of 0.005
 Mn1-P3A \\sim Mn1-P4
 with sigma of 0.005
 Mn1-P2 \\sim Mn1-P4A
 with sigma of 0.005
 N1-C1 \\sim C1-N1A
 with sigma of 0.005
 N1-C2 \\sim C2-N1A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C14A) = Uanis(C14)
Uanis(C16) = Uanis(C15A)
Uanis(C16A) = Uanis(C15)
Uanis(C21) = Uanis(C18A)
Uanis(C20) = Uanis(C17A)
Uanis(C22) = Uanis(C19A)
Uanis(C23) = Uanis(C21A)
Uanis(C19) = Uanis(C25A)
Uanis(C18) = Uanis(C24A)
Uanis(P3A) = Uanis(P4)
Uanis(P4A) = Uanis(P2)
Uanis(P1A) = Uanis(P1)
Uanis(P3) = Uanis(P2A)
Uanis(C24) = Uanis(C22A)
Uanis(C20A) = Uanis(C25)
Uanis(C18A) = Uanis(C14B)
Uanis(C19A) = Uanis(C15B)
Uanis(P2A) = Uanis(P1B)
Uanis(C17A) = Uanis(C16B)
Uanis(C17B) = Uanis(C16A)
Uanis(P1A) = Uanis(P2B)
Uanis(C14A) = Uanis(C18B)
Uanis(C15A) = Uanis(C19B)
Uanis(N1) = Uanis(N1A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P1, P2, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C20, C21, C22, C23, C24, C25}
{P1, P2, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C14A, C15A, C16A, C17A, C18A, C19A}
{P1, P2, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C20A, C21A, C22A, C23A, C24A, C25A}
{P1, P2, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1B, P2B, C14B, C15B, C16B, C17B, C18B, C19B}
6. Others
 1*[Sof(P1)+Sof(P2)+Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C15)+Sof(H15A)+
 Sof(H15B)+Sof(H15C)+Sof(C16)+Sof(H16A)+Sof(H16B)+Sof(C17)+Sof(H17A)+Sof(H17B)+
 Sof(C18)+Sof(H18A)+Sof(H18B)+Sof(H18C)+Sof(C19)+Sof(H19A)+Sof(H19B)+Sof(H19C)+
 Sof(P3)+Sof(P4)+Sof(C20)+Sof(H20A)+Sof(H20B)+Sof(H20C)+Sof(C21)+Sof(H21A)+
 Sof(H21B)+Sof(H21C)+Sof(C22)+Sof(H22A)+Sof(H22B)+Sof(C23)+Sof(H23A)+Sof(H23B)+
 Sof(C24)+Sof(H24A)+Sof(H24B)+Sof(H24C)+Sof(C25)+Sof(H25A)+Sof(H25B)+Sof(H25C)+
 Sof(P3A)+Sof(P4A)+Sof(C20A)+Sof(H20D)+Sof(H20E)+Sof(H20F)+Sof(C21A)+Sof(H21D)+
 Sof(H21E)+Sof(H21F)+Sof(C22A)+Sof(H22C)+Sof(H22D)+Sof(C23A)+Sof(H23C)+
 Sof(H23D)+Sof(C24A)+Sof(H24D)+Sof(H24E)+Sof(H24F)+Sof(C25A)+Sof(H25D)+
 Sof(H25E)+Sof(H25F)]+1*[Sof(P1A)+Sof(P2A)+Sof(C14A)+Sof(H14D)+Sof(H14E)+
 Sof(H14F)+Sof(C15A)+Sof(H15D)+Sof(H15E)+Sof(H15F)+Sof(C16A)+Sof(H16C)+
 Sof(H16D)+Sof(C17A)+Sof(H17C)+Sof(H17D)+Sof(C18A)+Sof(H18D)+Sof(H18E)+
 Sof(H18F)+Sof(C19A)+Sof(H19D)+Sof(H19E)+Sof(H19F)]+1*[Sof(P1B)+Sof(P2B)+
 Sof(C14B)+Sof(H14G)+Sof(H14H)+Sof(H14I)+Sof(C15B)+Sof(H15G)+Sof(H15H)+
 Sof(H15I)+Sof(C16B)+Sof(H16E)+Sof(H16F)+Sof(C17B)+Sof(H17E)+Sof(H17F)+
 Sof(C18B)+Sof(H18G)+Sof(H18H)+Sof(H18I)+Sof(C19B)+Sof(H19G)+Sof(H19H)+
 Sof(H19I)]=1 with esd of 0.001
 Sof(P3A)=Sof(P4A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=
 Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(P3)=Sof(P4)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 FVAR(1)
 Sof(P1A)=Sof(P2A)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=FVAR(2)
 Sof(P1B)=Sof(P2B)=Sof(C14B)=Sof(H14G)=Sof(H14H)=Sof(H14I)=Sof(C15B)=Sof(H15G)=
 Sof(H15H)=Sof(H15I)=Sof(C16B)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17E)=
 Sof(H17F)=Sof(C18B)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C19B)=Sof(H19G)=
 Sof(H19H)=Sof(H19I)=FVAR(3)
 Sof(N1A)=1-FVAR(4)
 Sof(N1)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C17(H17A,
 H17B), C22(H22A,H22B), C23(H23A,H23B), C16A(H16C,H16D), C17A(H17C,H17D),
 C22A(H22C,H22D), C23A(H23C,H23D), C16B(H16E,H16F), C17B(H17E,H17F)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C24A(H24D,H24E,H24F),
 C25A(H25D,H25E,H25F), C14B(H14G,H14H,H14I), C15B(H15G,H15H,H15I), C18B(H18G,
 H18H,H18I), C19B(H19G,H19H,H19I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.68985(3) 0.49700(3) 0.63960(3) 0.01459(12) Uani 1 1 d D U . . .
Si1 Si 0.62347(7) 0.58029(6) 0.57002(6) 0.0222(2) Uani 1 1 d . U . . .
N1 N 0.6763(6) 0.6116(4) 0.7488(4) 0.0232(18) Uani 0.72(3) 1 d D U P A 1
C1 C 0.6868(2) 0.5653(2) 0.7052(2) 0.0177(7) Uani 1 1 d D U . . .
C2 C 0.6933(3) 0.6619(2) 0.7995(2) 0.0228(8) Uani 1 1 d D U . . .
C3 C 0.6287(3) 0.6922(3) 0.8320(2) 0.0297(9) Uani 1 1 d . U . . .
C4 C 0.6400(3) 0.7458(3) 0.8806(2) 0.0332(10) Uani 1 1 d . U . . .
H4 H 0.597527 0.767029 0.901454 0.040 Uiso 1 1 calc R . . . .
C5 C 0.7130(4) 0.7678(3) 0.8983(2) 0.0381(12) Uani 1 1 d . U . . .
H5 H 0.719858 0.803778 0.930822 0.046 Uiso 1 1 calc R . . . .
C6 C 0.7755(3) 0.7366(3) 0.8677(2) 0.0369(11) Uani 1 1 d . U . . .
H6 H 0.824750 0.751158 0.880642 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7677(3) 0.6835(3) 0.8178(2) 0.0270(9) Uani 1 1 d . U . . .
C8 C 0.5483(3) 0.6687(4) 0.8148(3) 0.0575(19) Uani 1 1 d . U . . .
H8A H 0.537977 0.678624 0.767555 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.512205 0.694424 0.842885 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.543271 0.617948 0.823068 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.8383(3) 0.6522(4) 0.7846(3) 0.0476(15) Uani 1 1 d . U . . .
H9A H 0.825129 0.607575 0.762742 0.071 Uiso 1 1 calc GR . . . .
H9B H 0.877054 0.643700 0.818664 0.071 Uiso 1 1 calc GR . . . .
H9C H 0.857695 0.685365 0.751117 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.5931(3) 0.6704(2) 0.6086(3) 0.0327(11) Uani 1 1 d . U . . .
H10A H 0.562523 0.660736 0.649113 0.039 Uiso 1 1 calc R . . . .
H10B H 0.639309 0.695467 0.623437 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5474(3) 0.7210(3) 0.5629(3) 0.0367(12) Uani 1 1 d . U . . .
H11A H 0.580372 0.736516 0.525623 0.044 Uiso 1 1 calc R . . . .
H11B H 0.504677 0.694468 0.543161 0.044 Uiso 1 1 calc R . . . .
C12 C 0.5158(4) 0.7872(3) 0.5988(3) 0.0440(14) Uani 1 1 d . U . . .
H12A H 0.480543 0.771845 0.634450 0.053 Uiso 1 1 calc R . . . .
H12B H 0.558177 0.812416 0.620704 0.053 Uiso 1 1 calc R . . . .
C13 C 0.4740(4) 0.8393(3) 0.5519(4) 0.0579(19) Uani 1 1 d . U . . .
H13A H 0.507759 0.853306 0.515330 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.458849 0.881147 0.577327 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.429090 0.816285 0.533345 0.087 Uiso 1 1 calc GR . . . .
P1 P 0.57097(9) 0.46029(10) 0.66653(12) 0.0179(4) Uani 0.6642(19) 1 d D U P B 1
P2 P 0.72856(9) 0.41817(8) 0.71949(8) 0.0187(3) Uani 0.6642(19) 1 d D U P B 1
C14 C 0.4963(3) 0.5263(3) 0.6890(4) 0.0264(14) Uani 0.6642(19) 1 d D U P B 1
H14A H 0.517109 0.560727 0.720635 0.040 Uiso 0.6642(19) 1 calc GR . P B 1
H14B H 0.453382 0.501951 0.709777 0.040 Uiso 0.6642(19) 1 calc GR . P B 1
H14C H 0.479255 0.550678 0.648492 0.040 Uiso 0.6642(19) 1 calc GR . P B 1
C15 C 0.5113(3) 0.4011(3) 0.6125(3) 0.0290(14) Uani 0.6642(19) 1 d D U P B 1
H15A H 0.500796 0.424662 0.569835 0.043 Uiso 0.6642(19) 1 calc GR . P B 1
H15B H 0.463534 0.390970 0.635468 0.043 Uiso 0.6642(19) 1 calc GR . P B 1
H15C H 0.538322 0.356898 0.604142 0.043 Uiso 0.6642(19) 1 calc GR . P B 1
C16 C 0.5742(4) 0.4065(3) 0.7459(3) 0.0295(13) Uani 0.6642(19) 1 d D U P B 1
H16A H 0.575856 0.438152 0.785302 0.035 Uiso 0.6642(19) 1 calc R . P B 1
H16B H 0.528425 0.376704 0.749288 0.035 Uiso 0.6642(19) 1 calc R . P B 1
C17 C 0.6462(3) 0.3593(3) 0.7440(3) 0.0290(14) Uani 0.6642(19) 1 d D U P B 1
H17A H 0.639891 0.320834 0.710927 0.035 Uiso 0.6642(19) 1 calc R . P B 1
H17B H 0.655299 0.337959 0.788576 0.035 Uiso 0.6642(19) 1 calc R . P B 1
C18 C 0.7537(4) 0.4533(4) 0.8048(2) 0.0294(15) Uani 0.6642(19) 1 d D U P B 1
H18A H 0.798100 0.483962 0.801210 0.044 Uiso 0.6642(19) 1 calc GR . P B 1
H18B H 0.764945 0.413908 0.834907 0.044 Uiso 0.6642(19) 1 calc GR . P B 1
H18C H 0.711067 0.480455 0.822649 0.044 Uiso 0.6642(19) 1 calc GR . P B 1
C19 C 0.8068(3) 0.3508(3) 0.7115(4) 0.0341(18) Uani 0.6642(19) 1 d D U P B 1
H19A H 0.805950 0.330385 0.666424 0.051 Uiso 0.6642(19) 1 calc GR . P B 1
H19B H 0.799308 0.313369 0.744692 0.051 Uiso 0.6642(19) 1 calc GR . P B 1
H19C H 0.855629 0.373719 0.719248 0.051 Uiso 0.6642(19) 1 calc GR . P B 1
P3 P 0.70017(13) 0.42151(10) 0.54675(10) 0.0187(4) Uani 0.6642(19) 1 d D U P B
1
P4 P 0.80162(13) 0.54054(16) 0.60165(18) 0.0185(4) Uani 0.6642(19) 1 d D U P B
1
C20 C 0.6920(4) 0.3231(2) 0.5531(4) 0.0282(12) Uani 0.6642(19) 1 d D U P B 1
H20A H 0.720156 0.306548 0.592242 0.042 Uiso 0.6642(19) 1 calc GR . P B 1
H20B H 0.712764 0.301412 0.512525 0.042 Uiso 0.6642(19) 1 calc GR . P B 1
H20C H 0.638661 0.310021 0.557700 0.042 Uiso 0.6642(19) 1 calc GR . P B 1
C21 C 0.6418(4) 0.4342(5) 0.4689(3) 0.0253(10) Uani 0.6642(19) 1 d D U P B 1
H21A H 0.588108 0.434366 0.480703 0.038 Uiso 0.6642(19) 1 calc GR . P B 1
H21B H 0.651907 0.395592 0.437471 0.038 Uiso 0.6642(19) 1 calc GR . P B 1
H21C H 0.655124 0.479240 0.447860 0.038 Uiso 0.6642(19) 1 calc GR . P B 1
C22 C 0.7979(3) 0.4298(3) 0.5100(3) 0.0252(12) Uani 0.6642(19) 1 d D U P B 1
H22A H 0.834146 0.400814 0.535915 0.030 Uiso 0.6642(19) 1 calc R . P B 1
H22B H 0.798050 0.413002 0.463006 0.030 Uiso 0.6642(19) 1 calc R . P B 1
C23 C 0.8211(4) 0.5091(3) 0.5129(3) 0.0305(17) Uani 0.6642(19) 1 d D U P B 1
H23A H 0.791173 0.536900 0.480374 0.037 Uiso 0.6642(19) 1 calc R . P B 1
H23B H 0.875353 0.514580 0.502013 0.037 Uiso 0.6642(19) 1 calc R . P B 1
C24 C 0.8949(3) 0.5166(4) 0.6408(4) 0.0246(12) Uani 0.6642(19) 1 d D U P B 1
H24A H 0.893233 0.526875 0.688913 0.037 Uiso 0.6642(19) 1 calc GR . P B 1
H24B H 0.935262 0.544294 0.619918 0.037 Uiso 0.6642(19) 1 calc GR . P B 1
H24C H 0.904726 0.466254 0.634086 0.037 Uiso 0.6642(19) 1 calc GR . P B 1
C25 C 0.8170(4) 0.6386(3) 0.5925(4) 0.0262(15) Uani 0.6642(19) 1 d D U P B 1
H25A H 0.780229 0.657860 0.560683 0.039 Uiso 0.6642(19) 1 calc GR . P B 1
H25B H 0.868288 0.647374 0.575870 0.039 Uiso 0.6642(19) 1 calc GR . P B 1
H25C H 0.810591 0.661533 0.636083 0.039 Uiso 0.6642(19) 1 calc GR . P B 1
P1A P 0.5808(3) 0.4469(4) 0.6766(4) 0.0179(4) Uani 0.215(4) 1 d D U P B 3
P2A P 0.6819(4) 0.4116(4) 0.5551(3) 0.0187(4) Uani 0.215(4) 1 d D U P B 3
C14A C 0.4941(7) 0.5022(8) 0.6891(12) 0.0264(14) Uani 0.215(4) 1 d D U P B 3
H14D H 0.500421 0.531670 0.728989 0.040 Uiso 0.215(4) 1 calc GR . P B 3
H14E H 0.450094 0.471463 0.694857 0.040 Uiso 0.215(4) 1 calc GR . P B 3
H14F H 0.486507 0.532442 0.649813 0.040 Uiso 0.215(4) 1 calc GR . P B 3
C15A C 0.5756(14) 0.3949(9) 0.7567(6) 0.0295(13) Uani 0.215(4) 1 d D U P B 3
H15D H 0.580865 0.344488 0.746692 0.044 Uiso 0.215(4) 1 calc GR . P B 3
H15E H 0.526726 0.403291 0.778360 0.044 Uiso 0.215(4) 1 calc GR . P B 3
H15F H 0.616386 0.409685 0.786689 0.044 Uiso 0.215(4) 1 calc GR . P B 3
C16A C 0.5438(5) 0.3794(7) 0.6156(7) 0.0290(14) Uani 0.215(4) 1 d D U P B 3
H16C H 0.511439 0.344822 0.639262 0.035 Uiso 0.215(4) 1 calc R . P B 3
H16D H 0.513062 0.402801 0.580652 0.035 Uiso 0.215(4) 1 calc R . P B 3
C17A C 0.6124(7) 0.3411(4) 0.5829(7) 0.0282(12) Uani 0.215(4) 1 d D U P B 3
H17C H 0.595541 0.312831 0.544007 0.034 Uiso 0.215(4) 1 calc R . P B 3
H17D H 0.636559 0.309017 0.615723 0.034 Uiso 0.215(4) 1 calc R . P B 3
C18A C 0.6376(10) 0.4356(11) 0.4725(7) 0.0253(10) Uani 0.215(4) 1 d D U P B 3
H18D H 0.584091 0.446941 0.479354 0.038 Uiso 0.215(4) 1 calc GR . P B 3
H18E H 0.641957 0.395753 0.441542 0.038 Uiso 0.215(4) 1 calc GR . P B 3
H18F H 0.663558 0.476725 0.453644 0.038 Uiso 0.215(4) 1 calc GR . P B 3
C19A C 0.7618(6) 0.3553(7) 0.5223(9) 0.0252(12) Uani 0.215(4) 1 d D U P B 3
H19D H 0.790901 0.382071 0.489253 0.038 Uiso 0.215(4) 1 calc GR . P B 3
H19E H 0.741075 0.312776 0.501250 0.038 Uiso 0.215(4) 1 calc GR . P B 3
H19F H 0.794874 0.341664 0.559522 0.038 Uiso 0.215(4) 1 calc GR . P B 3
P3A P 0.7924(3) 0.5485(3) 0.5925(4) 0.0185(4) Uani 0.3358(19) 1 d D U P B 3
P4A P 0.77612(16) 0.42943(15) 0.69709(15) 0.0187(3) Uani 0.3358(19) 1 d D U P B
3
C20A C 0.7988(8) 0.6472(4) 0.5917(9) 0.0262(15) Uani 0.3358(19) 1 d D U P B 3
H20D H 0.763482 0.666132 0.558495 0.039 Uiso 0.3358(19) 1 calc GR . P B 3
H20E H 0.850420 0.661397 0.580027 0.039 Uiso 0.3358(19) 1 calc GR . P B 3
H20F H 0.785989 0.665542 0.636104 0.039 Uiso 0.3358(19) 1 calc GR . P B 3
C21A C 0.8289(8) 0.5315(8) 0.5055(5) 0.0305(17) Uani 0.3358(19) 1 d D U P B 3
H21D H 0.856323 0.486661 0.504651 0.046 Uiso 0.3358(19) 1 calc GR . P B 3
H21E H 0.862953 0.569830 0.492260 0.046 Uiso 0.3358(19) 1 calc GR . P B 3
H21F H 0.786312 0.529322 0.474143 0.046 Uiso 0.3358(19) 1 calc GR . P B 3
C22A C 0.8789(4) 0.5258(5) 0.6430(6) 0.0246(12) Uani 0.3358(19) 1 d D U P B 3
H22C H 0.925038 0.534563 0.616176 0.030 Uiso 0.3358(19) 1 calc R . P B 3
H22D H 0.881184 0.555649 0.683655 0.030 Uiso 0.3358(19) 1 calc R . P B 3
C23A C 0.8747(3) 0.4465(4) 0.6632(4) 0.025(2) Uani 0.3358(19) 1 d D U P B 3
H23C H 0.913029 0.435804 0.697790 0.030 Uiso 0.3358(19) 1 calc R . P B 3
H23D H 0.884445 0.416250 0.623695 0.030 Uiso 0.3358(19) 1 calc R . P B 3
C24A C 0.7929(6) 0.4518(7) 0.7877(3) 0.0294(15) Uani 0.3358(19) 1 d D U P B 3
H24D H 0.806051 0.501833 0.791658 0.044 Uiso 0.3358(19) 1 calc GR . P B 3
H24E H 0.834439 0.422945 0.805079 0.044 Uiso 0.3358(19) 1 calc GR . P B 3
H24F H 0.746941 0.442252 0.813514 0.044 Uiso 0.3358(19) 1 calc GR . P B 3
C25A C 0.7774(6) 0.3301(3) 0.7048(7) 0.0341(18) Uani 0.3358(19) 1 d D U P B 3
H25D H 0.726839 0.313272 0.716962 0.051 Uiso 0.3358(19) 1 calc GR . P B 3
H25E H 0.813564 0.316138 0.739446 0.051 Uiso 0.3358(19) 1 calc GR . P B 3
H25F H 0.792312 0.309267 0.661831 0.051 Uiso 0.3358(19) 1 calc GR . P B 3
P1B P 0.6642(5) 0.4145(5) 0.5556(3) 0.0187(4) Uani 0.121(4) 1 d D U P B 2
P2B P 0.5892(4) 0.4462(5) 0.6920(4) 0.0179(4) Uani 0.121(4) 1 d D U P B 2
C14B C 0.6500(14) 0.4402(17) 0.4658(7) 0.0253(10) Uani 0.121(4) 1 d D U P B 2
H14G H 0.595871 0.444252 0.456441 0.038 Uiso 0.121(4) 1 calc GR . P B 2
H14H H 0.672235 0.404144 0.436675 0.038 Uiso 0.121(4) 1 calc GR . P B 2
H14I H 0.674651 0.485657 0.457396 0.038 Uiso 0.121(4) 1 calc GR . P B 2
C15B C 0.7258(10) 0.3351(9) 0.5413(18) 0.0252(12) Uani 0.121(4) 1 d D U P B 2
H15G H 0.778991 0.349483 0.541701 0.038 Uiso 0.121(4) 1 calc GR . P B 2
H15H H 0.713557 0.313941 0.497889 0.038 Uiso 0.121(4) 1 calc GR . P B 2
H15I H 0.717019 0.300496 0.576940 0.038 Uiso 0.121(4) 1 calc GR . P B 2
C16B C 0.5712(7) 0.3698(9) 0.5734(7) 0.0282(12) Uani 0.121(4) 1 d D U P B 2
H16E H 0.528956 0.399376 0.556975 0.034 Uiso 0.121(4) 1 calc R . P B 2
H16F H 0.569036 0.323701 0.550282 0.034 Uiso 0.121(4) 1 calc R . P B 2
C17B C 0.5642(10) 0.3590(6) 0.6506(7) 0.0290(14) Uani 0.121(4) 1 d D U P B 2
H17E H 0.599167 0.321527 0.665685 0.035 Uiso 0.121(4) 1 calc R . P B 2
H17F H 0.511985 0.345020 0.662426 0.035 Uiso 0.121(4) 1 calc R . P B 2
C18B C 0.4940(9) 0.4902(11) 0.6874(16) 0.0264(14) Uani 0.121(4) 1 d D U P B 2
H18G H 0.493501 0.531594 0.716840 0.040 Uiso 0.121(4) 1 calc GR . P B 2
H18H H 0.454829 0.456967 0.701744 0.040 Uiso 0.121(4) 1 calc GR . P B 2
H18I H 0.484065 0.505089 0.641220 0.040 Uiso 0.121(4) 1 calc GR . P B 2
C19B C 0.5872(19) 0.4202(11) 0.7833(5) 0.0295(13) Uani 0.121(4) 1 d D U P B 2
H19G H 0.636240 0.400281 0.795956 0.044 Uiso 0.121(4) 1 calc GR . P B 2
H19H H 0.547558 0.384893 0.790495 0.044 Uiso 0.121(4) 1 calc GR . P B 2
H19I H 0.576730 0.461885 0.810771 0.044 Uiso 0.121(4) 1 calc GR . P B 2
N1A N 0.6997(13) 0.6053(10) 0.7533(10) 0.0232(18) Uani 0.28(3) 1 d D U P A 2
H1A H 0.659(3) 0.604(3) 0.510(3) 0.035(15) Uiso 1 1 d . . . . .
H1B H 0.549(3) 0.554(3) 0.543(3) 0.038(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si1 2.3600(13) . ?
Mn1 C1 1.805(4) . ?
Mn1 P1 2.2341(16) . ?
Mn1 P2 2.2441(15) . ?
Mn1 P3 2.3016(16) . ?
Mn1 P4 2.2274(19) . ?
Mn1 P1A 2.229(4) . ?
Mn1 P2A 2.295(4) . ?
Mn1 P3A 2.220(3) . ?
Mn1 P4A 2.253(3) . ?
Mn1 P1B 2.290(4) . ?
Mn1 P2B 2.233(4) . ?
Si1 C10 1.911(5) . ?
Si1 H1A 1.40(5) . ?
Si1 H1B 1.48(5) . ?
N1 C1 1.223(6) . ?
N1 C2 1.395(6) . ?
C1 N1A 1.220(7) . ?
C2 C3 1.407(6) . ?
C2 C7 1.398(7) . ?
C2 N1A 1.390(6) . ?
C3 C4 1.390(7) . ?
C3 C8 1.498(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(7) . ?
C7 C9 1.502(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.520(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.517(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
P1 C14 1.837(4) . ?
P1 C15 1.843(5) . ?
P1 C16 1.846(5) . ?
P2 C17 1.862(5) . ?
P2 C18 1.844(4) . ?
P2 C19 1.852(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
P3 C20 1.837(4) . ?
P3 C21 1.844(5) . ?
P3 C22 1.848(5) . ?
P4 C23 1.862(5) . ?
P4 C24 1.844(4) . ?
P4 C25 1.850(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.528(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
P1A C14A 1.837(5) . ?
P1A C15A 1.843(5) . ?
P1A C16A 1.846(5) . ?
P2A C17A 1.862(5) . ?
P2A C18A 1.844(5) . ?
P2A C19A 1.851(5) . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.526(7) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
P3A C20A 1.836(5) . ?
P3A C21A 1.843(5) . ?
P3A C22A 1.845(5) . ?
P4A C23A 1.861(5) . ?
P4A C24A 1.843(4) . ?
P4A C25A 1.851(5) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.526(7) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
P1B C14B 1.837(5) . ?
P1B C15B 1.843(5) . ?
P1B C16B 1.846(5) . ?
P2B C17B 1.862(5) . ?
P2B C18B 1.844(5) . ?
P2B C19B 1.851(5) . ?
C14B H14G 0.9600 . ?
C14B H14H 0.9600 . ?
C14B H14I 0.9600 . ?
C15B H15G 0.9600 . ?
C15B H15H 0.9600 . ?
C15B H15I 0.9600 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C16B C17B 1.527(7) . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B H19G 0.9600 . ?
C19B H19H 0.9600 . ?
C19B H19I 0.9600 . ?

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
C1 Mn1 Si1 86.30(13) . . ?
C1 Mn1 P1 91.10(14) . . ?
C1 Mn1 P2 88.38(13) . . ?
C1 Mn1 P3 172.51(13) . . ?
C1 Mn1 P4 90.45(16) . . ?
C1 Mn1 P1A 92.1(2) . . ?
C1 Mn1 P2A 174.8(2) . . ?
C1 Mn1 P3A 91.0(3) . . ?
C1 Mn1 P4A 93.20(15) . . ?
C1 Mn1 P1B 167.0(3) . . ?
C1 Mn1 P2B 87.0(2) . . ?
P1 Mn1 Si1 83.46(6) . . ?
P1 Mn1 P2 84.99(6) . . ?
P1 Mn1 P3 94.13(8) . . ?
P2 Mn1 Si1 167.17(6) . . ?
P2 Mn1 P3 97.41(8) . . ?
P3 Mn1 Si1 88.97(7) . . ?
P4 Mn1 Si1 89.67(7) . . ?
P4 Mn1 P1 172.84(8) . . ?
P4 Mn1 P2 102.05(8) . . ?
P4 Mn1 P3 83.71(11) . . ?
P1A Mn1 Si1 92.7(2) . . ?
P1A Mn1 P2A 83.94(16) . . ?
P1A Mn1 P4A 99.7(2) . . ?
P2A Mn1 Si1 90.5(3) . . ?
P3A Mn1 Si1 82.48(14) . . ?
P3A Mn1 P1A 174.1(3) . . ?
P3A Mn1 P2A 92.7(3) . . ?
P3A Mn1 P4A 85.13(14) . . ?
P4A Mn1 Si1 167.59(9) . . ?
P4A Mn1 P2A 90.8(3) . . ?
P1B Mn1 Si1 86.0(3) . . ?
P2B Mn1 Si1 99.2(3) . . ?
P2B Mn1 P1B 83.95(16) . . ?
Mn1 Si1 H1A 119(2) . . ?
Mn1 Si1 H1B 114(2) . . ?
C10 Si1 Mn1 118.72(15) . . ?
C10 Si1 H1A 100(2) . . ?
C10 Si1 H1B 101(2) . . ?
H1A Si1 H1B 101(3) . . ?
C1 N1 C2 159.2(9) . . ?
N1 C1 Mn1 173.2(6) . . ?
N1A C1 Mn1 166.2(8) . . ?
N1 C2 C3 114.9(5) . . ?
N1 C2 C7 124.7(5) . . ?
C7 C2 C3 120.3(4) . . ?
N1A C2 C3 131.2(11) . . ?
N1A C2 C7 108.1(10) . . ?
C2 C3 C8 121.6(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C8 119.6(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C9 122.0(4) . . ?
C6 C7 C2 118.2(4) . . ?
C6 C7 C9 119.8(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 108.1 . . ?
Si1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 Si1 116.9(3) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.5(4) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.1(5) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 P1 Mn1 120.2(2) . . ?
C14 P1 C15 98.0(3) . . ?
C14 P1 C16 100.4(3) . . ?
C15 P1 Mn1 124.4(2) . . ?
C15 P1 C16 100.2(2) . . ?
C16 P1 Mn1 109.6(2) . . ?
C17 P2 Mn1 109.48(17) . . ?
C18 P2 Mn1 118.0(2) . . ?
C18 P2 C17 99.0(2) . . ?
C18 P2 C19 98.2(2) . . ?
C19 P2 Mn1 126.9(2) . . ?
C19 P2 C17 100.8(2) . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 110.0 . . ?
P1 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 P1 108.4(4) . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
P2 C17 H17A 110.3 . . ?
P2 C17 H17B 110.3 . . ?
C16 C17 P2 107.2(3) . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 P3 Mn1 123.2(2) . . ?
C20 P3 C21 98.1(3) . . ?
C20 P3 C22 100.4(3) . . ?
C21 P3 Mn1 122.1(3) . . ?
C21 P3 C22 99.8(3) . . ?
C22 P3 Mn1 109.16(18) . . ?
C23 P4 Mn1 110.8(2) . . ?
C24 P4 Mn1 122.5(2) . . ?
C24 P4 C23 98.8(2) . . ?
C24 P4 C25 98.7(2) . . ?
C25 P4 Mn1 121.0(3) . . ?
C25 P4 C23 101.1(3) . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 H22A 110.1 . . ?
P3 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 P3 107.8(4) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
P4 C23 H23A 110.4 . . ?
P4 C23 H23B 110.4 . . ?
C22 C23 P4 106.8(3) . . ?
C22 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
P4 C24 H24A 109.5 . . ?
P4 C24 H24B 109.5 . . ?
P4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P4 C25 H25A 109.5 . . ?
P4 C25 H25B 109.5 . . ?
P4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14A P1A Mn1 120.3(7) . . ?
C14A P1A C15A 98.1(3) . . ?
C14A P1A C16A 100.5(3) . . ?
C15A P1A Mn1 122.5(8) . . ?
C15A P1A C16A 100.2(3) . . ?
C16A P1A Mn1 111.6(3) . . ?
C17A P2A Mn1 108.3(3) . . ?
C18A P2A Mn1 119.3(8) . . ?
C18A P2A C17A 99.0(3) . . ?
C18A P2A C19A 98.4(3) . . ?
C19A P2A Mn1 126.5(7) . . ?
C19A P2A C17A 100.8(3) . . ?
P1A C14A H14D 109.5 . . ?
P1A C14A H14E 109.5 . . ?
P1A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
P1A C15A H15D 109.5 . . ?
P1A C15A H15E 109.5 . . ?
P1A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
P1A C16A H16C 110.0 . . ?
P1A C16A H16D 110.0 . . ?
H16C C16A H16D 108.4 . . ?
C17A C16A P1A 108.5(4) . . ?
C17A C16A H16C 110.0 . . ?
C17A C16A H16D 110.0 . . ?
P2A C17A H17C 110.2 . . ?
P2A C17A H17D 110.2 . . ?
C16A C17A P2A 107.4(4) . . ?
C16A C17A H17C 110.2 . . ?
C16A C17A H17D 110.2 . . ?
H17C C17A H17D 108.5 . . ?
P2A C18A H18D 109.5 . . ?
P2A C18A H18E 109.5 . . ?
P2A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
P2A C19A H19D 109.5 . . ?
P2A C19A H19E 109.5 . . ?
P2A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20A P3A Mn1 118.8(6) . . ?
C20A P3A C21A 98.1(3) . . ?
C20A P3A C22A 100.5(3) . . ?
C21A P3A Mn1 125.8(6) . . ?
C21A P3A C22A 100.2(3) . . ?
C22A P3A Mn1 109.3(3) . . ?
C23A P4A Mn1 109.7(2) . . ?
C24A P4A Mn1 117.3(4) . . ?
C24A P4A C23A 99.2(3) . . ?
C24A P4A C25A 98.3(3) . . ?
C25A P4A Mn1 127.1(4) . . ?
C25A P4A C23A 100.9(3) . . ?
P3A C20A H20D 109.5 . . ?
P3A C20A H20E 109.5 . . ?
P3A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P3A C21A H21D 109.5 . . ?
P3A C21A H21E 109.5 . . ?
P3A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
P3A C22A H22C 110.0 . . ?
P3A C22A H22D 110.0 . . ?
H22C C22A H22D 108.4 . . ?
C23A C22A P3A 108.6(4) . . ?
C23A C22A H22C 110.0 . . ?
C23A C22A H22D 110.0 . . ?
P4A C23A H23C 110.2 . . ?
P4A C23A H23D 110.2 . . ?
C22A C23A P4A 107.5(4) . . ?
C22A C23A H23C 110.2 . . ?
C22A C23A H23D 110.2 . . ?
H23C C23A H23D 108.5 . . ?
P4A C24A H24D 109.5 . . ?
P4A C24A H24E 109.5 . . ?
P4A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
P4A C25A H25D 109.5 . . ?
P4A C25A H25E 109.5 . . ?
P4A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C14B P1B Mn1 122.6(11) . . ?
C14B P1B C15B 98.1(3) . . ?
C14B P1B C16B 100.4(3) . . ?
C15B P1B Mn1 122.1(11) . . ?
C15B P1B C16B 100.1(3) . . ?
C16B P1B Mn1 109.6(3) . . ?
C17B P2B Mn1 110.5(3) . . ?
C18B P2B Mn1 119.4(11) . . ?
C18B P2B C17B 99.0(3) . . ?
C18B P2B C19B 98.4(3) . . ?
C19B P2B Mn1 124.6(10) . . ?
C19B P2B C17B 100.9(3) . . ?
P1B C14B H14G 109.5 . . ?
P1B C14B H14H 109.5 . . ?
P1B C14B H14I 109.5 . . ?
H14G C14B H14H 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
P1B C15B H15G 109.5 . . ?
P1B C15B H15H 109.5 . . ?
P1B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
P1B C16B H16E 110.0 . . ?
P1B C16B H16F 110.0 . . ?
H16E C16B H16F 108.4 . . ?
C17B C16B P1B 108.4(4) . . ?
C17B C16B H16E 110.0 . . ?
C17B C16B H16F 110.0 . . ?
P2B C17B H17E 110.3 . . ?
P2B C17B H17F 110.3 . . ?
C16B C17B P2B 107.3(4) . . ?
C16B C17B H17E 110.3 . . ?
C16B C17B H17F 110.3 . . ?
H17E C17B H17F 108.5 . . ?
P2B C18B H18G 109.5 . . ?
P2B C18B H18H 109.5 . . ?
P2B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
P2B C19B H19G 109.5 . . ?
P2B C19B H19H 109.5 . . ?
P2B C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C1 N1A C2 161.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSinBu_NHC_iPr
_database_code_depnum_ccdc_archive 'CCDC 1946408'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             17-10-17
_audit_creation_method           'STOE X-RED'
_audit_contact_author            'J. Richter'
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H59 Mn N2 P4 Si'
_chemical_formula_sum            'C25 H59 Mn N2 P4 Si'
_chemical_formula_weight         594.65
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.279(2)
_cell_length_b                   12.666(3)
_cell_length_c                   13.295(3)
_cell_angle_alpha                70.86(3)
_cell_angle_beta                 84.97(3)
_cell_angle_gamma                87.74(3)
_cell_volume                     1628.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      1.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
'X-SHAPE version 2.05 and X-RED32 version 1.10,
STOE & Cie GmbH: Darmstadt, Germany, 2004'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 3 0.1266
1 -3 -2 0.0623
3 3 2 0.0676
-1 1 -2 0.1516
-2 0 3 0.0840
1 0 0 0.0904
1 1 3 0.1226
-1 1 0 0.1242
-1 -3 -1 0.0804
2 0 -3 0.0968
-1 3 2 0.0723
1 3 -3 0.1326
-3 -3 -2 0.0931
1 -1 0 0.0694
0 2 3 0.1004
-1 -1 -3 0.1507
-1 0 0 0.0904
1 -1 2 0.1114
1 3 1 0.0640
0 -2 -3 0.1133

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.1986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14976
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
237 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;                  
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
;
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3543
_reflns_number_total             7015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.590
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      0.587
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0511
_refine_special_details          ?
_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
2. Restrained distances
 P4A-Mn1 \\sim Mn1-P3
 with sigma of 0.005
 P2A-Mn1 \\sim Mn1-P2
 with sigma of 0.005
 P1A-Mn1 \\sim Mn1-P4
 with sigma of 0.005
 P3A-Mn1 \\sim Mn1-P1
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(P1) = Uanis(P3A)
Uanis(P4) = Uanis(P1A)
Uanis(P2A) = Uanis(P2)
Uanis(C19) = Uanis(C17A)
Uanis(C18) = Uanis(C19A)
Uanis(C18A) = Uanis(C17)
Uanis(C24) = Uanis(C15A)
Uanis(C25) = Uanis(C14A)
Uanis(P1A) = Uanis(P4)
Uanis(P3) = Uanis(P4A)
Uanis(C21) = Uanis(C23A)
Uanis(C20) = Uanis(C24A)
Uanis(C22) = Uanis(C25A)
Uanis(C16A) = Uanis(C23)
Uanis(C15A) = Uanis(C24)
Uanis(C16) = Uanis(C22A)
Uanis(C21A) = Uanis(C15)
Uanis(C14) = Uanis(C20A)
4. Same fragment restrains
{P1, P2, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C14A, C15A, C16A, C17A, C18A, C19A}
{P1, P2, C14, C15, C16, C17, C18, C19} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C20A, C21A, C22A, C23A, C24A, C25A}
5. Others
 Sof(P1A)=Sof(P2A)=Sof(C14A)=Sof(H14B)=Sof(H14C)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(C18A)=Sof(H18C)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(P3A)=Sof(P4A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(P3)=Sof(P4)=Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16)=Sof(H16C)=Sof(H16D)=Sof(C17)=
 Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23C)=Sof(H23D)=
 Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16C,H16D), C17(H17C,
 H17D), C22(H22C,H22D), C23(H23C,H23D), C16A(H16A,H16B), C17A(H17A,H17B),
 C22A(H22A,H22B), C23A(H23A,H23B)
6.c Me refined with riding coordinates:
 C14A(H14B,H14C,H14A), C15A(H15A,H15B,H15C), C24A(H24A,H24B,H24C), C25A(H25A,
 H25B,H25C)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
6.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,
 H13B,H13C), C14(H14D,H14E,H14F), C15(H15D,H15E,H15F), C18(H18D,H18E,H18F),
 C19(H19D,H19E,H19F), C20(H20D,H20E,H20F), C21(H21D,H21E,H21F), C24(H24D,H24E,
 H24F), C25(H25D,H25E,H25F), C18A(H18C,H18A,H18B), C19A(H19A,H19B,H19C),
 C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.71520(4) 0.68319(4) 0.18449(4) 0.00896(11) Uani 1 1 d D . . . .
H H 0.736(2) 0.802(2) 0.143(2) 0.019(7) Uiso 1 1 d . . . . .
Si1 Si 0.66172(7) 0.73992(6) 0.33055(7) 0.01075(18) Uani 1 1 d . . . . .
N1 N 0.4822(2) 0.93830(19) 0.3312(2) 0.0124(5) Uani 1 1 d . . . . .
N2 N 0.6713(2) 0.98852(18) 0.25214(19) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.5999(2) 0.8969(2) 0.3063(2) 0.0104(6) Uani 1 1 d . . . . .
C2 C 0.4828(3) 1.0534(2) 0.2919(2) 0.0162(7) Uani 1 1 d . . . . .
H2 H 0.413353 1.100724 0.298491 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6000(3) 1.0849(2) 0.2430(2) 0.0157(7) Uani 1 1 d . . . . .
H3 H 0.628323 1.157788 0.209281 0.019 Uiso 1 1 calc R . . . .
C4 C 0.8087(2) 0.9872(2) 0.2091(2) 0.0150(7) Uani 1 1 d . . . . .
H4 H 0.835097 0.909052 0.221722 0.018 Uiso 1 1 calc R . . . .
C5 C 0.8212(3) 1.0462(2) 0.0905(3) 0.0197(7) Uani 1 1 d . . . . .
H5A H 0.766230 1.010892 0.056482 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.910356 1.042370 0.063489 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.795000 1.123041 0.075839 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.8948(3) 1.0354(3) 0.2705(3) 0.0238(8) Uani 1 1 d . . . . .
H6A H 0.872125 1.112571 0.258434 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.984750 1.029389 0.246439 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.881872 0.994555 0.345457 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.3687(2) 0.8739(2) 0.3928(3) 0.0158(7) Uani 1 1 d . . . . .
H7 H 0.381808 0.795850 0.395855 0.019 Uiso 1 1 calc R . . . .
C8 C 0.2429(3) 0.9175(3) 0.3389(3) 0.0278(8) Uani 1 1 d . . . . .
H8A H 0.223408 0.991119 0.342097 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.172374 0.868472 0.375170 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.254021 0.920256 0.265643 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.3587(3) 0.8777(3) 0.5057(3) 0.0235(8) Uani 1 1 d . . . . .
H9A H 0.436504 0.846033 0.539403 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.284343 0.835700 0.545302 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.348772 0.953924 0.504177 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.7764(3) 0.7325(2) 0.4398(2) 0.0152(7) Uani 1 1 d . . . . .
H10A H 0.804387 0.655349 0.470143 0.018 Uiso 1 1 calc R . . . .
H10B H 0.853640 0.775420 0.405416 0.018 Uiso 1 1 calc R . . . .
C11 C 0.7241(3) 0.7736(2) 0.5322(2) 0.0181(7) Uani 1 1 d . . . . .
H11A H 0.717070 0.854448 0.505500 0.022 Uiso 1 1 calc R . . . .
H11B H 0.636831 0.744597 0.556461 0.022 Uiso 1 1 calc R . . . .
C12 C 0.8074(3) 0.7398(3) 0.6276(3) 0.0276(8) Uani 1 1 d . . . . .
H12A H 0.764581 0.766531 0.682819 0.033 Uiso 1 1 calc R . . . .
H12B H 0.811290 0.658894 0.656213 0.033 Uiso 1 1 calc R . . . .
C13 C 0.9450(3) 0.7834(3) 0.6031(3) 0.0443(11) Uani 1 1 d . . . . .
H13A H 0.991238 0.751868 0.553610 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.988641 0.762810 0.667860 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.942679 0.863371 0.572255 0.066 Uiso 1 1 calc GR . . . .
P1 P 0.78944(8) 0.68803(7) 0.02281(7) 0.0141(2) Uani 0.9543(14) 1 d D . P A 1
P2 P 0.92181(8) 0.65041(8) 0.21946(10) 0.0138(2) Uani 0.9543(14) 1 d D . P A 1
P3 P 0.51351(7) 0.71434(7) 0.14054(8) 0.0126(2) Uani 0.9543(14) 1 d D . P A 1
P4 P 0.64501(8) 0.51545(7) 0.27452(7) 0.0134(2) Uani 0.9543(14) 1 d D . P A 1
C14 C 0.7677(3) 0.8170(3) -0.0891(3) 0.0228(8) Uani 0.9543(14) 1 d D . P A 1
H14D H 0.676512 0.828821 -0.100288 0.034 Uiso 0.9543(14) 1 calc GR . P A 1
H14E H 0.814619 0.810562 -0.152518 0.034 Uiso 0.9543(14) 1 calc GR . P A 1
H14F H 0.800489 0.879023 -0.072922 0.034 Uiso 0.9543(14) 1 calc GR . P A 1
C15 C 0.7527(3) 0.5862(3) -0.0434(3) 0.0232(8) Uani 0.9543(14) 1 d D . P A 1
H15D H 0.781227 0.512967 -0.001858 0.035 Uiso 0.9543(14) 1 calc GR . P A 1
H15E H 0.797500 0.606909 -0.113386 0.035 Uiso 0.9543(14) 1 calc GR . P A 1
H15F H 0.660307 0.585751 -0.049194 0.035 Uiso 0.9543(14) 1 calc GR . P A 1
C16 C 0.9708(3) 0.6774(3) 0.0081(3) 0.0214(8) Uani 0.9543(14) 1 d D . P A 1
H16C H 0.998166 0.644512 -0.046867 0.026 Uiso 0.9543(14) 1 calc R . P A 1
H16D H 1.008939 0.751037 -0.011946 0.026 Uiso 0.9543(14) 1 calc R . P A 1
C17 C 1.0145(3) 0.6046(3) 0.1146(3) 0.0172(8) Uani 0.9543(14) 1 d D . P A 1
H17C H 1.107522 0.612553 0.117093 0.021 Uiso 0.9543(14) 1 calc R . P A 1
H17D H 0.997017 0.526722 0.125601 0.021 Uiso 0.9543(14) 1 calc R . P A 1
C18 C 1.0306(3) 0.7668(3) 0.2105(3) 0.0186(8) Uani 0.9543(14) 1 d D . P A 1
H18D H 1.017393 0.827851 0.146510 0.028 Uiso 0.9543(14) 1 calc GR . P A 1
H18E H 1.119880 0.741789 0.208994 0.028 Uiso 0.9543(14) 1 calc GR . P A 1
H18F H 1.010811 0.791024 0.271493 0.028 Uiso 0.9543(14) 1 calc GR . P A 1
C19 C 0.9877(3) 0.5462(3) 0.3366(3) 0.0236(8) Uani 0.9543(14) 1 d D . P A 1
H19D H 0.956201 0.562639 0.400020 0.035 Uiso 0.9543(14) 1 calc GR . P A 1
H19E H 1.081378 0.548731 0.328945 0.035 Uiso 0.9543(14) 1 calc GR . P A 1
H19F H 0.959892 0.473039 0.341746 0.035 Uiso 0.9543(14) 1 calc GR . P A 1
C20 C 0.4345(3) 0.8524(3) 0.1083(3) 0.0214(8) Uani 0.9543(14) 1 d . . P A 1
H20D H 0.456993 0.888380 0.157655 0.032 Uiso 0.9543(14) 1 calc GR . P A 1
H20E H 0.341522 0.844158 0.113491 0.032 Uiso 0.9543(14) 1 calc GR . P A 1
H20F H 0.463749 0.897030 0.036953 0.032 Uiso 0.9543(14) 1 calc GR . P A 1
C21 C 0.4511(3) 0.6789(3) 0.0288(3) 0.0181(8) Uani 0.9543(14) 1 d . . P A 1
H21D H 0.495302 0.722903 -0.037539 0.027 Uiso 0.9543(14) 1 calc GR . P A 1
H21E H 0.359014 0.694391 0.027153 0.027 Uiso 0.9543(14) 1 calc GR . P A 1
H21F H 0.466783 0.600980 0.038879 0.027 Uiso 0.9543(14) 1 calc GR . P A 1
C22 C 0.4018(3) 0.6237(3) 0.2473(3) 0.0219(7) Uani 0.9543(14) 1 d . . P A 1
H22C H 0.390463 0.651854 0.307237 0.026 Uiso 0.9543(14) 1 calc R . P A 1
H22D H 0.316936 0.622363 0.221079 0.026 Uiso 0.9543(14) 1 calc R . P A 1
C23 C 0.4616(3) 0.5065(3) 0.2823(3) 0.0254(8) Uani 0.9543(14) 1 d . . P A 1
H23C H 0.436871 0.466057 0.236476 0.031 Uiso 0.9543(14) 1 calc R . P A 1
H23D H 0.428823 0.466162 0.355023 0.031 Uiso 0.9543(14) 1 calc R . P A 1
C24 C 0.6672(3) 0.4476(3) 0.4178(3) 0.0204(7) Uani 0.9543(14) 1 d . . P A 1
H24D H 0.758205 0.431288 0.427250 0.031 Uiso 0.9543(14) 1 calc GR . P A 1
H24E H 0.618729 0.379465 0.444206 0.031 Uiso 0.9543(14) 1 calc GR . P A 1
H24F H 0.636274 0.496877 0.456559 0.031 Uiso 0.9543(14) 1 calc GR . P A 1
C25 C 0.6848(4) 0.3909(3) 0.2331(3) 0.0298(9) Uani 0.9543(14) 1 d . . P A 1
H25D H 0.660220 0.404899 0.161868 0.045 Uiso 0.9543(14) 1 calc GR . P A 1
H25E H 0.637865 0.327705 0.281057 0.045 Uiso 0.9543(14) 1 calc GR . P A 1
H25F H 0.776937 0.375640 0.235083 0.045 Uiso 0.9543(14) 1 calc GR . P A 1
H1 H 0.551(3) 0.693(2) 0.401(3) 0.036 Uiso 1 1 d R . . . .
P1A P 0.7255(12) 0.5057(5) 0.2754(11) 0.0134(2) Uani 0.0457(14) 1 d D . P A 2
P2A P 0.9279(7) 0.6780(11) 0.200(2) 0.0138(2) Uani 0.0457(14) 1 d D . P A 2
C14A C 0.668(3) 0.402(3) 0.220(4) 0.0298(9) Uani 0.0457(14) 1 d D . P A 2
H14B H 0.695698 0.423207 0.145664 0.045 Uiso 0.0457(14) 1 calc R . P A 2
H14C H 0.704190 0.330113 0.256949 0.045 Uiso 0.0457(14) 1 calc R . P A 2
H14A H 0.574549 0.399217 0.229828 0.045 Uiso 0.0457(14) 1 calc R . P A 2
C15A C 0.658(3) 0.442(4) 0.4153(15) 0.0204(7) Uani 0.0457(14) 1 d D . P A 2
H15A H 0.680135 0.487625 0.456694 0.031 Uiso 0.0457(14) 1 calc R . P A 2
H15B H 0.564969 0.437760 0.417371 0.031 Uiso 0.0457(14) 1 calc R . P A 2
H15C H 0.694610 0.368655 0.444492 0.031 Uiso 0.0457(14) 1 calc R . P A 2
C16A C 0.8967(15) 0.4538(11) 0.294(3) 0.0254(8) Uani 0.0457(14) 1 d D . P A 2
H16A H 0.899612 0.388725 0.357417 0.031 Uiso 0.0457(14) 1 calc R . P A 2
H16B H 0.932160 0.432890 0.232784 0.031 Uiso 0.0457(14) 1 calc R . P A 2
C17A C 0.9749(17) 0.5475(17) 0.304(2) 0.0236(8) Uani 0.0457(14) 1 d D . P A 2
H17A H 1.067646 0.532660 0.294744 0.028 Uiso 0.0457(14) 1 calc R . P A 2
H17B H 0.956008 0.554508 0.374761 0.028 Uiso 0.0457(14) 1 calc R . P A 2
C18A C 1.039(4) 0.658(3) 0.090(2) 0.0172(8) Uani 0.0457(14) 1 d D . P A 2
H18C H 0.989474 0.637108 0.042015 0.026 Uiso 0.0457(14) 1 calc GR . P A 2
H18A H 1.102201 0.600990 0.118951 0.026 Uiso 0.0457(14) 1 calc GR . P A 2
H18B H 1.083318 0.727171 0.051984 0.026 Uiso 0.0457(14) 1 calc GR . P A 2
C19A C 1.030(4) 0.775(2) 0.235(3) 0.0186(8) Uani 0.0457(14) 1 d D . P A 2
H19A H 1.004473 0.850577 0.197961 0.028 Uiso 0.0457(14) 1 calc GR . P A 2
H19B H 1.120351 0.763928 0.213587 0.028 Uiso 0.0457(14) 1 calc GR . P A 2
H19C H 1.020064 0.761146 0.310294 0.028 Uiso 0.0457(14) 1 calc GR . P A 2
P3A P 0.7279(11) 0.7001(14) 0.0135(5) 0.0141(2) Uani 0.0457(14) 1 d D . P A 2
P4A P 0.5041(5) 0.6798(17) 0.1721(10) 0.0126(2) Uani 0.0457(14) 1 d D . P A 2
C20A C 0.810(3) 0.813(3) -0.095(3) 0.0228(8) Uani 0.0457(14) 1 d D . P A 2
H20A H 0.804033 0.880506 -0.077656 0.034 Uiso 0.0457(14) 1 calc GR . P A 2
H20B H 0.769070 0.823501 -0.160026 0.034 Uiso 0.0457(14) 1 calc GR . P A 2
H20C H 0.900383 0.792839 -0.104796 0.034 Uiso 0.0457(14) 1 calc GR . P A 2
C21A C 0.790(4) 0.580(3) -0.028(4) 0.0232(8) Uani 0.0457(14) 1 d D . P A 2
H21A H 0.845338 0.534327 0.023726 0.035 Uiso 0.0457(14) 1 calc GR . P A 2
H21B H 0.838123 0.607389 -0.096368 0.035 Uiso 0.0457(14) 1 calc GR . P A 2
H21C H 0.717266 0.537057 -0.033044 0.035 Uiso 0.0457(14) 1 calc GR . P A 2
C22A C 0.5641(16) 0.713(3) -0.0395(10) 0.0214(8) Uani 0.0457(14) 1 d D . P A 2
H22A H 0.536927 0.791218 -0.064758 0.026 Uiso 0.0457(14) 1 calc R . P A 2
H22B H 0.566813 0.684113 -0.098579 0.026 Uiso 0.0457(14) 1 calc R . P A 2
C23A C 0.4699(15) 0.647(3) 0.0508(16) 0.0181(8) Uani 0.0457(14) 1 d D . P A 2
H23A H 0.481744 0.567860 0.062557 0.022 Uiso 0.0457(14) 1 calc R . P A 2
H23B H 0.380583 0.667802 0.033809 0.022 Uiso 0.0457(14) 1 calc R . P A 2
C24A C 0.425(5) 0.820(2) 0.135(3) 0.0214(8) Uani 0.0457(14) 1 d D . P A 2
H24A H 0.483743 0.873560 0.086011 0.032 Uiso 0.0457(14) 1 calc R . P A 2
H24B H 0.346711 0.817939 0.100859 0.032 Uiso 0.0457(14) 1 calc R . P A 2
H24C H 0.403619 0.840287 0.197533 0.032 Uiso 0.0457(14) 1 calc R . P A 2
C25A C 0.368(4) 0.602(4) 0.262(2) 0.0219(7) Uani 0.0457(14) 1 d D . P A 2
H25A H 0.392478 0.524505 0.290254 0.033 Uiso 0.0457(14) 1 calc R . P A 2
H25B H 0.349319 0.631618 0.319532 0.033 Uiso 0.0457(14) 1 calc R . P A 2
H25C H 0.292411 0.609270 0.222859 0.033 Uiso 0.0457(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H 1.44(3) . ?
Mn1 Si1 2.2990(10) . ?
Mn1 P1 2.1991(11) . ?
Mn1 P2 2.2082(11) . ?
Mn1 P3 2.1892(11) . ?
Mn1 P4 2.1838(12) . ?
Mn1 P1A 2.179(5) . ?
Mn1 P2A 2.211(5) . ?
Mn1 P3A 2.205(5) . ?
Mn1 P4A 2.194(5) . ?
Si1 C1 1.994(3) . ?
Si1 C10 1.926(3) . ?
Si1 H1 1.42(3) . ?
N1 C1 1.357(3) . ?
N1 C2 1.379(3) . ?
N1 C7 1.472(4) . ?
N2 C1 1.353(3) . ?
N2 C3 1.375(3) . ?
N2 C4 1.478(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.328(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9800 . ?
C4 C5 1.504(4) . ?
C4 C6 1.523(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.528(4) . ?
C7 C9 1.513(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.532(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.528(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
P1 C14 1.835(4) . ?
P1 C15 1.850(3) . ?
P1 C16 1.862(3) . ?
P2 C17 1.855(3) . ?
P2 C18 1.851(3) . ?
P2 C19 1.841(3) . ?
P3 C20 1.833(3) . ?
P3 C21 1.857(3) . ?
P3 C22 1.844(3) . ?
P4 C23 1.885(3) . ?
P4 C24 1.846(3) . ?
P4 C25 1.854(3) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C15 H15F 0.9600 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C17 1.511(5) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C22 C23 1.525(5) . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
P1A C14A 1.835(4) . ?
P1A C15A 1.850(3) . ?
P1A C16A 1.862(4) . ?
P2A C17A 1.855(4) . ?
P2A C18A 1.852(4) . ?
P2A C19A 1.841(4) . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14A H14A 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C17A 1.511(5) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A H18C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
P3A C20A 1.835(4) . ?
P3A C21A 1.850(3) . ?
P3A C22A 1.862(4) . ?
P4A C23A 1.855(4) . ?
P4A C24A 1.851(4) . ?
P4A C25A 1.841(4) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C23A 1.511(5) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?

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
Si1 Mn1 H 76.9(10) . . ?
P1 Mn1 H 83.7(10) . . ?
P1 Mn1 Si1 160.40(4) . . ?
P1 Mn1 P2 83.84(5) . . ?
P2 Mn1 H 91.5(10) . . ?
P2 Mn1 Si1 93.50(5) . . ?
P3 Mn1 H 88.7(10) . . ?
P3 Mn1 Si1 89.88(4) . . ?
P3 Mn1 P1 92.77(5) . . ?
P3 Mn1 P2 176.57(5) . . ?
P4 Mn1 H 165.3(10) . . ?
P4 Mn1 Si1 90.36(4) . . ?
P4 Mn1 P1 109.23(4) . . ?
P4 Mn1 P2 96.58(5) . . ?
P4 Mn1 P3 83.98(5) . . ?
P1A Mn1 H 164.0(11) . . ?
P1A Mn1 Si1 95.3(4) . . ?
P1A Mn1 P2A 84.1(2) . . ?
P1A Mn1 P3A 107.9(6) . . ?
P1A Mn1 P4A 93.2(6) . . ?
P2A Mn1 H 82.7(10) . . ?
P2A Mn1 Si1 94.7(8) . . ?
P3A Mn1 H 82.6(11) . . ?
P3A Mn1 Si1 155.2(4) . . ?
P3A Mn1 P2A 96.5(8) . . ?
P4A Mn1 H 100.0(11) . . ?
P4A Mn1 Si1 86.0(4) . . ?
P4A Mn1 P2A 177.3(6) . . ?
P4A Mn1 P3A 83.9(2) . . ?
Mn1 Si1 H1 119.7(10) . . ?
C1 Si1 Mn1 118.51(9) . . ?
C1 Si1 H1 93.4(11) . . ?
C10 Si1 Mn1 125.20(8) . . ?
C10 Si1 C1 96.98(11) . . ?
C10 Si1 H1 96.2(12) . . ?
C1 N1 C2 110.0(2) . . ?
C1 N1 C7 126.9(2) . . ?
C2 N1 C7 123.1(2) . . ?
C1 N2 C3 111.2(2) . . ?
C1 N2 C4 125.2(2) . . ?
C3 N2 C4 123.6(2) . . ?
N1 C1 Si1 130.9(2) . . ?
N2 C1 Si1 124.50(18) . . ?
N2 C1 N1 104.4(2) . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.9(2) . . ?
C3 C2 H2 126.1 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C4 H4 107.7 . . ?
N2 C4 C5 110.5(2) . . ?
N2 C4 C6 109.3(2) . . ?
C5 C4 H4 107.7 . . ?
C5 C4 C6 113.6(2) . . ?
C6 C4 H4 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7 108.3 . . ?
N1 C7 C8 111.0(3) . . ?
N1 C7 C9 110.0(2) . . ?
C8 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
C9 C7 C8 110.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 107.8 . . ?
Si1 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C11 C10 Si1 118.19(19) . . ?
C11 C10 H10A 107.8 . . ?
C11 C10 H10B 107.8 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.7(2) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.8(3) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 P1 Mn1 118.68(11) . . ?
C14 P1 C15 98.52(15) . . ?
C14 P1 C16 98.46(16) . . ?
C15 P1 Mn1 125.94(13) . . ?
C15 P1 C16 97.80(14) . . ?
C16 P1 Mn1 112.43(10) . . ?
C17 P2 Mn1 110.48(11) . . ?
C18 P2 Mn1 120.52(11) . . ?
C18 P2 C17 96.57(15) . . ?
C19 P2 Mn1 127.82(12) . . ?
C19 P2 C17 97.89(15) . . ?
C19 P2 C18 97.44(14) . . ?
C20 P3 Mn1 123.20(11) . . ?
C20 P3 C21 95.35(14) . . ?
C20 P3 C22 103.82(15) . . ?
C21 P3 Mn1 123.51(10) . . ?
C22 P3 Mn1 109.98(12) . . ?
C22 P3 C21 96.51(14) . . ?
C23 P4 Mn1 112.34(11) . . ?
C24 P4 Mn1 122.82(13) . . ?
C24 P4 C23 98.02(16) . . ?
C24 P4 C25 96.73(15) . . ?
C25 P4 Mn1 123.77(14) . . ?
C25 P4 C23 97.78(16) . . ?
P1 C14 H14D 109.5 . . ?
P1 C14 H14E 109.5 . . ?
P1 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
P1 C15 H15D 109.5 . . ?
P1 C15 H15E 109.5 . . ?
P1 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
P1 C16 H16C 110.3 . . ?
P1 C16 H16D 110.3 . . ?
H16C C16 H16D 108.5 . . ?
C17 C16 P1 107.3(2) . . ?
C17 C16 H16C 110.3 . . ?
C17 C16 H16D 110.3 . . ?
P2 C17 H17C 110.2 . . ?
P2 C17 H17D 110.2 . . ?
C16 C17 P2 107.4(2) . . ?
C16 C17 H17C 110.2 . . ?
C16 C17 H17D 110.2 . . ?
H17C C17 H17D 108.5 . . ?
P2 C18 H18D 109.5 . . ?
P2 C18 H18E 109.5 . . ?
P2 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
P2 C19 H19D 109.5 . . ?
P2 C19 H19E 109.5 . . ?
P2 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
P3 C20 H20D 109.5 . . ?
P3 C20 H20E 109.5 . . ?
P3 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
P3 C21 H21D 109.5 . . ?
P3 C21 H21E 109.5 . . ?
P3 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
P3 C22 H22C 110.1 . . ?
P3 C22 H22D 110.1 . . ?
H22C C22 H22D 108.5 . . ?
C23 C22 P3 107.8(2) . . ?
C23 C22 H22C 110.1 . . ?
C23 C22 H22D 110.1 . . ?
P4 C23 H23C 109.7 . . ?
P4 C23 H23D 109.7 . . ?
C22 C23 P4 109.8(2) . . ?
C22 C23 H23C 109.7 . . ?
C22 C23 H23D 109.7 . . ?
H23C C23 H23D 108.2 . . ?
P4 C24 H24D 109.5 . . ?
P4 C24 H24E 109.5 . . ?
P4 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
P4 C25 H25D 109.5 . . ?
P4 C25 H25E 109.5 . . ?
P4 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C14A P1A Mn1 120.0(17) . . ?
C14A P1A C15A 98.5(3) . . ?
C14A P1A C16A 98.4(3) . . ?
C15A P1A Mn1 124.7(18) . . ?
C15A P1A C16A 97.8(3) . . ?
C16A P1A Mn1 112.5(3) . . ?
C17A P2A Mn1 110.6(4) . . ?
C18A P2A Mn1 118(2) . . ?
C18A P2A C17A 96.5(3) . . ?
C19A P2A Mn1 129.7(17) . . ?
C19A P2A C17A 97.9(3) . . ?
C19A P2A C18A 97.5(3) . . ?
P1A C14A H14B 109.5 . . ?
P1A C14A H14C 109.5 . . ?
P1A C14A H14A 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H14B C14A H14A 109.5 . . ?
H14C C14A H14A 109.5 . . ?
P1A C15A H15A 109.5 . . ?
P1A C15A H15B 109.5 . . ?
P1A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
P1A C16A H16A 110.3 . . ?
P1A C16A H16B 110.3 . . ?
H16A C16A H16B 108.5 . . ?
C17A C16A P1A 107.2(3) . . ?
C17A C16A H16A 110.3 . . ?
C17A C16A H16B 110.3 . . ?
P2A C17A H17A 110.2 . . ?
P2A C17A H17B 110.2 . . ?
C16A C17A P2A 107.4(3) . . ?
C16A C17A H17A 110.2 . . ?
C16A C17A H17B 110.2 . . ?
H17A C17A H17B 108.5 . . ?
P2A C18A H18C 109.5 . . ?
P2A C18A H18A 109.5 . . ?
P2A C18A H18B 109.5 . . ?
H18C C18A H18A 109.5 . . ?
H18C C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
P2A C19A H19A 109.5 . . ?
P2A C19A H19B 109.5 . . ?
P2A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C20A P3A Mn1 125.8(17) . . ?
C20A P3A C21A 98.5(3) . . ?
C20A P3A C22A 98.5(3) . . ?
C21A P3A Mn1 118.9(18) . . ?
C21A P3A C22A 97.8(3) . . ?
C22A P3A Mn1 112.3(3) . . ?
C23A P4A Mn1 110.7(4) . . ?
C24A P4A Mn1 114(2) . . ?
C24A P4A C23A 96.6(3) . . ?
C25A P4A Mn1 133.7(17) . . ?
C25A P4A C23A 97.9(3) . . ?
C25A P4A C24A 97.5(3) . . ?
P3A C20A H20A 109.5 . . ?
P3A C20A H20B 109.5 . . ?
P3A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
P3A C21A H21A 109.5 . . ?
P3A C21A H21B 109.5 . . ?
P3A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
P3A C22A H22A 110.3 . . ?
P3A C22A H22B 110.3 . . ?
H22A C22A H22B 108.5 . . ?
C23A C22A P3A 107.2(3) . . ?
C23A C22A H22A 110.3 . . ?
C23A C22A H22B 110.3 . . ?
P4A C23A H23A 110.2 . . ?
P4A C23A H23B 110.2 . . ?
C22A C23A P4A 107.5(3) . . ?
C22A C23A H23A 110.2 . . ?
C22A C23A H23B 110.2 . . ?
H23A C23A H23B 108.5 . . ?
P4A C24A H24A 109.5 . . ?
P4A C24A H24B 109.5 . . ?
P4A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
P4A C25A H25A 109.5 . . ?
P4A C25A H25B 109.5 . . ?
P4A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_GOODF01_MnHSinBu_NHC_iPr    
;
PROBLEM: The least squares goodness of fit parameter lies
RESPONSE: We normally see lower than expected goodness of fit
when using image plate data
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSiPh_tBuNC
_database_code_depnum_ccdc_archive 'CCDC 1946405'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H48 Mn N P4 Si)'
_chemical_formula_sum            'C46 H96 Mn2 N2 P8 Si2'
_chemical_formula_weight         1091.06
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3626(3)
_cell_length_b                   14.0448(3)
_cell_length_c                   17.4117(4)
_cell_angle_alpha                89.6480(10)
_cell_angle_beta                 74.8600(10)
_cell_angle_gamma                89.8840(10)
_cell_volume                     2918.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.456
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;  
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0488 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.9374.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            153897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_min         1.212
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15716
_reflns_number_total             17747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         17747
_refine_ls_number_restraints     1818
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.271
_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)+(0.0139P)²+6.9604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1139
_refine_special_details          ?
_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
2. Restrained distances
 Mn1-P3A \\sim Mn1-P1
 with sigma of 0.005
 Mn1-P1A \\sim Mn1-P4 \\sim Mn1-P1B
 with sigma of 0.005
 Mn1-P4A \\sim Mn1-P3 \\sim Mn1-P2B
 with sigma of 0.005
 Mn1-P2 \\sim Mn1-P2A
 with sigma of 0.005
 P2C-Mn1C \\sim Mn1C-P4D
 with sigma of 0.005
 P1D-Mn1C \\sim Mn1C-P1C
 with sigma of 0.005
 Mn1C-P3D \\sim Mn1C-P1E \\sim Mn1C-P3C
 with sigma of 0.005
 Mn1C-P2D \\sim Mn1C-P2E \\sim Mn1C-P4C
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C17D) = Uanis(C23C)
Uanis(C16D) = Uanis(C22C)
Uanis(P4C) = Uanis(P2D)
Uanis(P1D) = Uanis(P1C)
Uanis(C13D) = Uanis(C14C)
Uanis(C12D) = Uanis(C12C)
Uanis(C14D) = Uanis(C13C)
Uanis(C16C) = Uanis(C22D)
Uanis(C17C) = Uanis(C23D)
Uanis(P4D) = Uanis(P2C)
Uanis(C19C) = Uanis(C20D)
Uanis(P3C) = Uanis(P3D)
Uanis(C20C) = Uanis(C19D)
Uanis(C18C) = Uanis(C18D)
Uanis(C12E) = Uanis(C19C) = Uanis(C20D)
Uanis(C13E) = Uanis(C18D) = Uanis(C18C)
Uanis(P3D) = Uanis(P3C) = Uanis(P1E)
Uanis(C20C) = Uanis(C19D) = Uanis(C14E)
Uanis(C15E) = Uanis(C21C)
Uanis(P2E) = Uanis(P2D) = Uanis(P4C)
Uanis(C17D) = Uanis(C16E) = Uanis(C23C)
Uanis(C16D) = Uanis(C17E) = Uanis(C22C)
Uanis(P3) = Uanis(P2B)
Uanis(C17B) = Uanis(C19)
Uanis(C16B) = Uanis(C18)
Uanis(C20) = Uanis(C15B)
Uanis(C14B) = Uanis(C21)
Uanis(C23) = Uanis(C13B)
Uanis(C12B) = Uanis(C22)
Uanis(P1B) = Uanis(P4)
Uanis(P2) = Uanis(P2A)
Uanis(C17A) = Uanis(C17)
Uanis(C16) = Uanis(C16A)
Uanis(C23) = Uanis(C14A) = Uanis(C13B)
Uanis(C13A) = Uanis(C21) = Uanis(C14B)
Uanis(C22) = Uanis(C12B) = Uanis(C12A)
Uanis(P4) = Uanis(P1B) = Uanis(P1A)
Uanis(P4A) = Uanis(P3) = Uanis(P2B)
Uanis(C17B) = Uanis(C19) = Uanis(C23A)
Uanis(C22A) = Uanis(C16B) = Uanis(C18)
Uanis(C13) = Uanis(C20A)
Uanis(P1) = Uanis(P3A)
Uanis(C12) = Uanis(C18A)
Uanis(C14) = Uanis(C19A)
Uanis(P3A) = Uanis(P1)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C18, C19, C20, C21, C22, C23}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1B, P2B, C12B, C13B, C14B, C15B, C16B, C17B}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C12A, C13A, C14A, C15A, C16A, C17A}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C18A, C19A, C20A, C21A, C22A, C23A}
{P2, P1, C17, C16, C15, C14, C13, C12} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1C, P2C, C12C, C13C, C14C, C15C, C16C, C17C}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3C, P4C, C18C, C19C, C20C, C21C, C22C, C23C}
{P2, P1, C17, C16, C15, C14, C13, C12} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1D, P2D, C12D, C13D, C14D, C15D, C16D, C17D}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3D, P4D, C18D, C19D, C20D, C21D, C22D, C23D}
{P1, P2, C12, C13, C14, C15, C16, C17} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1E, P2E, C12E, C13E, C14E, C15E, C16E, C17E}
6. Others
 1*[Sof(P1C)+Sof(P2C)+Sof(C12C)+Sof(H12K)+Sof(H12J)+Sof(H12L)+Sof(C13C)+
 Sof(H13K)+Sof(H13J)+Sof(H13L)+Sof(C14C)+Sof(H14G)+Sof(H14H)+Sof(C15C)+
 Sof(H15G)+Sof(H15H)+Sof(C16C)+Sof(H16J)+Sof(H16K)+Sof(H16L)+Sof(C17C)+
 Sof(H17J)+Sof(H17K)+Sof(H17L)+Sof(P1D)+Sof(P2D)+Sof(C12D)+Sof(H12M)+Sof(H12N)+
 Sof(H12O)+Sof(C13D)+Sof(H13M)+Sof(H13N)+Sof(H13O)+Sof(C14D)+Sof(H14I)+
 Sof(H14J)+Sof(C15D)+Sof(H15I)+Sof(H15J)+Sof(C16D)+Sof(H16M)+Sof(H16N)+
 Sof(H16O)+Sof(C17D)+Sof(H17M)+Sof(H17N)+Sof(H17O)+Sof(P3D)+Sof(P4D)+Sof(C18D)+
 Sof(H18J)+Sof(H18K)+Sof(H18L)+Sof(C19D)+Sof(H19J)+Sof(H19K)+Sof(H19L)+
 Sof(C20D)+Sof(H20G)+Sof(H20H)+Sof(C21D)+Sof(H21G)+Sof(H21H)+Sof(C22D)+
 Sof(H22J)+Sof(H22K)+Sof(H22L)+Sof(C23D)+Sof(H23J)+Sof(H23K)+Sof(H23L)]+1*
 [Sof(P3C)+Sof(P4C)+Sof(C18C)+Sof(H18G)+Sof(H18H)+Sof(H18I)+Sof(C19C)+Sof(H19G)+
 Sof(H19H)+Sof(H19I)+Sof(C20C)+Sof(H20E)+Sof(H20F)+Sof(C21C)+Sof(H21E)+
 Sof(H21F)+Sof(C22C)+Sof(H22G)+Sof(H22H)+Sof(H22I)+Sof(C23C)+Sof(H23G)+
 Sof(H23H)+Sof(H23I)]+1*[Sof(P1E)+Sof(P2E)+Sof(C12E)+Sof(H12P)+Sof(H12Q)+
 Sof(H12R)+Sof(C13E)+Sof(H13P)+Sof(H13Q)+Sof(H13R)+Sof(C14E)+Sof(H14K)+
 Sof(H14L)+Sof(C15E)+Sof(H15K)+Sof(H15L)+Sof(C16E)+Sof(H16P)+Sof(H16Q)+
 Sof(H16R)+Sof(C17E)+Sof(H17P)+Sof(H17Q)+Sof(H17R)]=1 with esd of 0.00001
 1*[Sof(P1)+Sof(P2)+Sof(C12)+Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+
 Sof(H13B)+Sof(H13C)+Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(C15)+Sof(H15A)+Sof(H15B)+
 Sof(C16)+Sof(H16A)+Sof(H16B)+Sof(H16C)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+
 Sof(P1A)+Sof(P2A)+Sof(C12A)+Sof(H12G)+Sof(H12H)+Sof(H12I)+Sof(C13A)+Sof(H13G)+
 Sof(H13H)+Sof(H13I)+Sof(C14A)+Sof(H14E)+Sof(H14F)+Sof(C15A)+Sof(H15E)+
 Sof(H15F)+Sof(C16A)+Sof(H16G)+Sof(H16H)+Sof(H16I)+Sof(C17A)+Sof(H17G)+
 Sof(H17H)+Sof(H17I)+Sof(P3A)+Sof(P4A)+Sof(C18A)+Sof(H18D)+Sof(H18E)+Sof(H18F)+
 Sof(C19A)+Sof(H19D)+Sof(H19E)+Sof(H19F)+Sof(C20A)+Sof(H20C)+Sof(H20D)+
 Sof(C21A)+Sof(H21C)+Sof(H21D)+Sof(C22A)+Sof(H22D)+Sof(H22E)+Sof(H22F)+
 Sof(C23A)+Sof(H23D)+Sof(H23E)+Sof(H23F)]+1*[Sof(P3)+Sof(P4)+Sof(C18)+Sof(H18A)+
 Sof(H18B)+Sof(H18C)+Sof(C19)+Sof(H19A)+Sof(H19B)+Sof(H19C)+Sof(C20)+Sof(H20A)+
 Sof(H20B)+Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(C22)+Sof(H22A)+Sof(H22B)+Sof(H22C)+
 Sof(C23)+Sof(H23A)+Sof(H23B)+Sof(H23C)]+1*[Sof(P1B)+Sof(P2B)+Sof(C12B)+
 Sof(H12D)+Sof(H12E)+Sof(H12F)+Sof(C13B)+Sof(H13D)+Sof(H13E)+Sof(H13F)+
 Sof(C14B)+Sof(H14D)+Sof(H14C)+Sof(C15B)+Sof(H15C)+Sof(H15D)+Sof(C16B)+
 Sof(H16D)+Sof(H16E)+Sof(H16F)+Sof(C17B)+Sof(H17D)+Sof(H17E)+Sof(H17F)]=1 with
 esd of 0.00001
 Sof(P1C)=Sof(P2C)=Sof(C12C)=Sof(H12K)=Sof(H12J)=Sof(H12L)=Sof(C13C)=Sof(H13K)=
 Sof(H13J)=Sof(H13L)=Sof(C14C)=Sof(H14G)=Sof(H14H)=Sof(C15C)=Sof(H15G)=
 Sof(H15H)=Sof(C16C)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C17C)=Sof(H17J)=
 Sof(H17K)=Sof(H17L)=1-FVAR(1)
 Sof(P1D)=Sof(P2D)=Sof(C12D)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(C13D)=Sof(H13M)=
 Sof(H13N)=Sof(H13O)=Sof(C14D)=Sof(H14I)=Sof(H14J)=Sof(C15D)=Sof(H15I)=
 Sof(H15J)=Sof(C16D)=Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C17D)=Sof(H17M)=
 Sof(H17N)=Sof(H17O)=Sof(P3D)=Sof(P4D)=Sof(C18D)=Sof(H18J)=Sof(H18K)=Sof(H18L)=
 Sof(C19D)=Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C20D)=Sof(H20G)=Sof(H20H)=
 Sof(C21D)=Sof(H21G)=Sof(H21H)=Sof(C22D)=Sof(H22J)=Sof(H22K)=Sof(H22L)=
 Sof(C23D)=Sof(H23J)=Sof(H23K)=Sof(H23L)=FVAR(1)
 Sof(P3C)=Sof(P4C)=Sof(C18C)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C19C)=Sof(H19G)=
 Sof(H19H)=Sof(H19I)=Sof(C20C)=Sof(H20E)=Sof(H20F)=Sof(C21C)=Sof(H21E)=
 Sof(H21F)=Sof(C22C)=Sof(H22G)=Sof(H22H)=Sof(H22I)=Sof(C23C)=Sof(H23G)=
 Sof(H23H)=Sof(H23I)=FVAR(2)
 Sof(P1E)=Sof(P2E)=Sof(C12E)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=Sof(C13E)=Sof(H13P)=
 Sof(H13Q)=Sof(H13R)=Sof(C14E)=Sof(H14K)=Sof(H14L)=Sof(C15E)=Sof(H15K)=
 Sof(H15L)=Sof(C16E)=Sof(H16P)=Sof(H16Q)=Sof(H16R)=Sof(C17E)=Sof(H17P)=
 Sof(H17Q)=Sof(H17R)=FVAR(3)
 Sof(P1)=Sof(P2)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 1-FVAR(4)
 Sof(P1A)=Sof(P2A)=Sof(C12A)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C13A)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=Sof(C14A)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15E)=
 Sof(H15F)=Sof(C16A)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C17A)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=Sof(P3A)=Sof(P4A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20C)=Sof(H20D)=
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(4)
 Sof(P3)=Sof(P4)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 FVAR(5)
 Sof(P1B)=Sof(P2B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14C)=Sof(C15B)=Sof(H15C)=
 Sof(H15D)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=FVAR(6)
7.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C14(H14A,H14B), C15(H15A,H15B), C14B(H14D,
 H14C), C15B(H15C,H15D), C14A(H14E,H14F), C15A(H15E,H15F), C20A(H20C,H20D),
 C21A(H21C,H21D), C14C(H14G,H14H), C15C(H15G,H15H), C20C(H20E,H20F), C21C(H21E,
 H21F), C14D(H14I,H14J), C15D(H15I,H15J), C20D(H20G,H20H), C21D(H21G,H21H),
 C14E(H14K,H14L), C15E(H15K,H15L)
7.b Me refined with riding coordinates:
 C12A(H12G,H12H,H12I), C13A(H13G,H13H,H13I), C17A(H17G,H17H,H17I), C19A(H19D,
 H19E,H19F), C22A(H22D,H22E,H22F), C13D(H13M,H13N,H13O)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C7C(H7C), C8C(H8C), C9C(H9C),
 C10C(H10C), C11C(H11C)
7.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C16B(H16D,H16E,H16F), C17B(H17D,
 H17E,H17F), C16A(H16G,H16H,H16I), C18A(H18D,H18E,H18F), C23A(H23D,H23E,H23F),
 C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C12C(H12K,H12J,
 H12L), C13C(H13K,H13J,H13L), C16C(H16J,H16K,H16L), C17C(H17J,H17K,H17L),
 C18C(H18G,H18H,H18I), C19C(H19G,H19H,H19I), C22C(H22G,H22H,H22I), C23C(H23G,
 H23H,H23I), C12D(H12M,H12N,H12O), C16D(H16M,H16N,H16O), C17D(H17M,H17N,H17O),
 C18D(H18J,H18K,H18L), C19D(H19J,H19K,H19L), C22D(H22J,H22K,H22L), C23D(H23J,
 H23K,H23L), C12E(H12P,H12Q,H12R), C13E(H13P,H13Q,H13R), C16E(H16P,H16Q,H16R),
 C17E(H17P,H17Q,H17R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29466(3) 0.03023(2) 0.79295(2) 0.01105(7) Uani 1 1 d D U . . .
Si1 Si 0.10815(5) 0.07421(5) 0.80054(4) 0.01444(12) Uani 1 1 d . U . . .
H1A H 0.025(3) 0.054(3) 0.875(2) 0.041(11) Uiso 1 1 d . . . . .
H1B H 0.088(3) 0.175(3) 0.793(2) 0.040(11) Uiso 1 1 d . . . . .
N1 N 0.2984(2) -0.07035(19) 0.63935(14) 0.0266(5) Uani 1 1 d . U . . .
C1 C 0.29452(18) -0.03091(16) 0.69972(14) 0.0135(4) Uani 1 1 d . U . . .
C2 C 0.2849(2) -0.13192(18) 0.57654(15) 0.0194(5) Uani 1 1 d . U . . .
C3 C 0.1770(3) -0.1893(3) 0.6080(3) 0.0489(10) Uani 1 1 d . U . . .
H3A H 0.183606 -0.227955 0.652261 0.073 Uiso 1 1 calc GR . . . .
H3B H 0.165008 -0.229429 0.566597 0.073 Uiso 1 1 calc GR . . . .
H3C H 0.114826 -0.146495 0.624994 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.2776(3) -0.0704(3) 0.50629(17) 0.0361(8) Uani 1 1 d . U . . .
H4A H 0.214012 -0.028792 0.521858 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.269499 -0.110267 0.463564 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.344668 -0.033113 0.488946 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.3862(3) -0.1985(2) 0.55315(19) 0.0322(7) Uani 1 1 d . U . . .
H5A H 0.453224 -0.161548 0.534152 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.377460 -0.240574 0.511934 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.391569 -0.235265 0.598704 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.02420(19) 0.02841(17) 0.72984(14) 0.0151(4) Uani 1 1 d . U . . .
C7 C -0.0649(2) -0.03651(18) 0.75511(15) 0.0183(5) Uani 1 1 d . U . . .
H7 H -0.080192 -0.061395 0.806438 0.022 Uiso 1 1 calc R . . . .
C8 C -0.1310(2) -0.0646(2) 0.70532(17) 0.0223(5) Uani 1 1 d . U . . .
H8 H -0.188146 -0.108690 0.723407 0.027 Uiso 1 1 calc R . . . .
C9 C -0.1121(2) -0.0270(2) 0.62906(17) 0.0235(5) Uani 1 1 d . U . . .
H9 H -0.157124 -0.044704 0.596290 0.028 Uiso 1 1 calc R . . . .
C10 C -0.0248(2) 0.0374(2) 0.60227(16) 0.0224(5) Uani 1 1 d . U . . .
H10 H -0.011473 0.063518 0.551434 0.027 Uiso 1 1 calc R . . . .
C11 C 0.0426(2) 0.06286(18) 0.65154(15) 0.0188(5) Uani 1 1 d . U . . .
H11 H 0.102161 0.104274 0.631895 0.023 Uiso 1 1 calc R . . . .
P1 P 0.34882(8) 0.16710(5) 0.72798(4) 0.01435(14) Uani 0.9615(14) 1 d D U P A 1
P2 P 0.47895(5) 0.00395(5) 0.77238(4) 0.01466(13) Uani 0.9615(14) 1 d D U P A 1
P3 P 0.26051(8) 0.09334(7) 0.91699(5) 0.01454(19) Uani 0.812(2) 1 d D U P A 1
P4 P 0.24203(17) -0.10577(8) 0.85690(7) 0.0136(2) Uani 0.812(2) 1 d D U P A 1
C18 C 0.1617(2) 0.19262(19) 0.95247(19) 0.0228(7) Uani 0.812(2) 1 d D U P A 1
H18A H 0.195920 0.251583 0.930747 0.034 Uiso 0.812(2) 1 calc GR . P A 1
H18B H 0.143308 0.195012 1.009505 0.034 Uiso 0.812(2) 1 calc GR . P A 1
H18C H 0.094664 0.182760 0.935539 0.034 Uiso 0.812(2) 1 calc GR . P A 1
C19 C 0.3733(3) 0.1351(3) 0.9600(2) 0.0264(7) Uani 0.812(2) 1 d D U P A 1
H19A H 0.421505 0.082625 0.964061 0.040 Uiso 0.812(2) 1 calc GR . P A 1
H19B H 0.341175 0.160705 1.011914 0.040 Uiso 0.812(2) 1 calc GR . P A 1
H19C H 0.416078 0.183550 0.926283 0.040 Uiso 0.812(2) 1 calc GR . P A 1
C20 C 0.1939(3) 0.00174(15) 0.99188(13) 0.0264(7) Uani 0.812(2) 1 d D U P A 1
H20A H 0.208893 0.015814 1.042600 0.032 Uiso 0.812(2) 1 calc R . P A 1
H20B H 0.113432 0.002142 0.999131 0.032 Uiso 0.812(2) 1 calc R . P A 1
C21 C 0.2415(3) -0.09650(16) 0.96301(12) 0.0245(7) Uani 0.812(2) 1 d D U P A 1
H21A H 0.195343 -0.146307 0.993885 0.029 Uiso 0.812(2) 1 calc R . P A 1
H21B H 0.317043 -0.103095 0.968924 0.029 Uiso 0.812(2) 1 calc R . P A 1
C22 C 0.1024(2) -0.1562(2) 0.8648(2) 0.0237(7) Uani 0.812(2) 1 d D U P A 1
H22A H 0.046037 -0.112518 0.892558 0.036 Uiso 0.812(2) 1 calc GR . P A 1
H22B H 0.094950 -0.215450 0.893569 0.036 Uiso 0.812(2) 1 calc GR . P A 1
H22C H 0.093256 -0.167096 0.812503 0.036 Uiso 0.812(2) 1 calc GR . P A 1
C23 C 0.3245(2) -0.2154(2) 0.8276(2) 0.0209(7) Uani 0.812(2) 1 d D U P A 1
H23A H 0.329919 -0.228780 0.772709 0.031 Uiso 0.812(2) 1 calc GR . P A 1
H23B H 0.288307 -0.267599 0.860065 0.031 Uiso 0.812(2) 1 calc GR . P A 1
H23C H 0.398321 -0.206908 0.834728 0.031 Uiso 0.812(2) 1 calc GR . P A 1
C12 C 0.3031(2) 0.19899(19) 0.63827(13) 0.0215(5) Uani 0.9615(14) 1 d D U P A 1
H12A H 0.311429 0.144836 0.603832 0.032 Uiso 0.9615(14) 1 calc GR . P A 1
H12B H 0.348218 0.250502 0.610779 0.032 Uiso 0.9615(14) 1 calc GR . P A 1
H12C H 0.225906 0.218192 0.653571 0.032 Uiso 0.9615(14) 1 calc GR . P A 1
C13 C 0.3257(2) 0.28341(15) 0.77754(16) 0.0225(5) Uani 0.9615(14) 1 d D U P A 1
H13A H 0.247121 0.291921 0.801775 0.034 Uiso 0.9615(14) 1 calc GR . P A 1
H13B H 0.351771 0.333044 0.739041 0.034 Uiso 0.9615(14) 1 calc GR . P A 1
H13C H 0.366059 0.285984 0.817680 0.034 Uiso 0.9615(14) 1 calc GR . P A 1
C14 C 0.50278(16) 0.16930(17) 0.68453(15) 0.0212(5) Uani 0.9615(14) 1 d D U P A
1
H14A H 0.521396 0.139369 0.632669 0.025 Uiso 0.9615(14) 1 calc R . P A 1
H14B H 0.529189 0.234588 0.677991 0.025 Uiso 0.9615(14) 1 calc R . P A 1
C15 C 0.55917(17) 0.11550(14) 0.74050(15) 0.0202(5) Uani 0.9615(14) 1 d D U P A
1
H15A H 0.559003 0.154261 0.786451 0.024 Uiso 0.9615(14) 1 calc R . P A 1
H15B H 0.636244 0.100726 0.713169 0.024 Uiso 0.9615(14) 1 calc R . P A 1
C16 C 0.5458(2) -0.07432(18) 0.68874(14) 0.0232(6) Uani 0.9615(14) 1 d D U P A
1
H16A H 0.516628 -0.137689 0.699536 0.035 Uiso 0.9615(14) 1 calc GR . P A 1
H16B H 0.625353 -0.075211 0.682323 0.035 Uiso 0.9615(14) 1 calc GR . P A 1
H16C H 0.530349 -0.050811 0.640824 0.035 Uiso 0.9615(14) 1 calc GR . P A 1
C17 C 0.5539(2) -0.0412(2) 0.84435(15) 0.0269(6) Uani 0.9615(14) 1 d D U P A 1
H17A H 0.543652 0.002305 0.887979 0.040 Uiso 0.9615(14) 1 calc GR . P A 1
H17B H 0.632371 -0.046817 0.818467 0.040 Uiso 0.9615(14) 1 calc GR . P A 1
H17C H 0.524643 -0.102496 0.863921 0.040 Uiso 0.9615(14) 1 calc GR . P A 1
P1B P 0.2417(10) -0.1118(4) 0.8489(4) 0.0136(2) Uani 0.150(2) 1 d D U P A 2
P2B P 0.2827(5) 0.0755(4) 0.9198(3) 0.01454(19) Uani 0.150(2) 1 d D U P A 2
C12B C 0.1249(11) -0.1797(11) 0.8277(8) 0.0237(7) Uani 0.150(2) 1 d D U P A 2
H12D H 0.058304 -0.141263 0.839917 0.036 Uiso 0.150(2) 1 calc GR . P A 2
H12E H 0.111946 -0.236462 0.859779 0.036 Uiso 0.150(2) 1 calc GR . P A 2
H12F H 0.143681 -0.196592 0.772465 0.036 Uiso 0.150(2) 1 calc GR . P A 2
C13B C 0.3416(11) -0.2109(11) 0.8404(9) 0.0209(7) Uani 0.150(2) 1 d D U P A 2
H13D H 0.391332 -0.211301 0.787871 0.031 Uiso 0.150(2) 1 calc GR . P A 2
H13E H 0.301282 -0.270047 0.850133 0.031 Uiso 0.150(2) 1 calc GR . P A 2
H13F H 0.384153 -0.203202 0.878826 0.031 Uiso 0.150(2) 1 calc GR . P A 2
C14B C 0.1889(11) -0.1015(6) 0.9584(4) 0.0245(7) Uani 0.150(2) 1 d D U P A 2
H14D H 0.111261 -0.080936 0.972317 0.029 Uiso 0.150(2) 1 calc R . P A 2
H14C H 0.192801 -0.162957 0.983321 0.029 Uiso 0.150(2) 1 calc R . P A 2
C15B C 0.2609(11) -0.0289(5) 0.9881(4) 0.0264(7) Uani 0.150(2) 1 d D U P A 2
H15C H 0.332456 -0.057043 0.988511 0.032 Uiso 0.150(2) 1 calc R . P A 2
H15D H 0.223386 -0.009411 1.041766 0.032 Uiso 0.150(2) 1 calc R . P A 2
C16B C 0.1636(10) 0.1511(9) 0.9702(8) 0.0228(7) Uani 0.150(2) 1 d D U P A 2
H16D H 0.147102 0.195464 0.932677 0.034 Uiso 0.150(2) 1 calc GR . P A 2
H16E H 0.182363 0.185245 1.012529 0.034 Uiso 0.150(2) 1 calc GR . P A 2
H16F H 0.099131 0.111819 0.991700 0.034 Uiso 0.150(2) 1 calc GR . P A 2
C17B C 0.3925(12) 0.1385(10) 0.9545(10) 0.0264(7) Uani 0.150(2) 1 d D U P A 2
H17D H 0.465026 0.118284 0.923755 0.040 Uiso 0.150(2) 1 calc GR . P A 2
H17E H 0.384421 0.124009 1.009621 0.040 Uiso 0.150(2) 1 calc GR . P A 2
H17F H 0.384868 0.205913 0.947963 0.040 Uiso 0.150(2) 1 calc GR . P A 2
P1A P 0.2368(10) -0.0979(10) 0.8686(12) 0.0136(2) Uani 0.0385(14) 1 d D U P A 3
P2A P 0.4672(5) -0.0253(10) 0.7851(10) 0.01466(13) Uani 0.0385(14) 1 d D U P A
3
C12A C 0.128(2) -0.173(3) 0.843(3) 0.0237(7) Uani 0.0385(14) 1 d D U P A 3
H12G H 0.143500 -0.178251 0.786657 0.036 Uiso 0.0385(14) 1 calc R . P A 3
H12H H 0.128796 -0.234910 0.866578 0.036 Uiso 0.0385(14) 1 calc R . P A 3
H12I H 0.055999 -0.144025 0.863945 0.036 Uiso 0.0385(14) 1 calc R . P A 3
C13A C 0.183(3) -0.103(3) 0.9775(12) 0.0245(7) Uani 0.0385(14) 1 d D U P A 3
H13G H 0.230519 -0.066482 1.001648 0.037 Uiso 0.0385(14) 1 calc R . P A 3
H13H H 0.108240 -0.077035 0.992598 0.037 Uiso 0.0385(14) 1 calc R . P A 3
H13I H 0.181038 -0.167921 0.995232 0.037 Uiso 0.0385(14) 1 calc R . P A 3
C14A C 0.3528(14) -0.1856(8) 0.8525(19) 0.0209(7) Uani 0.0385(14) 1 d D U P A 3
H14E H 0.337936 -0.231700 0.895688 0.025 Uiso 0.0385(14) 1 calc R . P A 3
H14F H 0.358930 -0.219411 0.803112 0.025 Uiso 0.0385(14) 1 calc R . P A 3
C15A C 0.4622(13) -0.1325(14) 0.8489(17) 0.032(10) Uani 0.0385(14) 1 d D U P A
3
H15E H 0.525906 -0.173374 0.826751 0.038 Uiso 0.0385(14) 1 calc R . P A 3
H15F H 0.464769 -0.113952 0.901964 0.038 Uiso 0.0385(14) 1 calc R . P A 3
C16A C 0.559(3) -0.068(3) 0.6904(13) 0.0232(6) Uani 0.0385(14) 1 d D U P A 3
H16G H 0.517693 -0.068580 0.650648 0.035 Uiso 0.0385(14) 1 calc GR . P A 3
H16H H 0.584101 -0.131275 0.697632 0.035 Uiso 0.0385(14) 1 calc GR . P A 3
H16I H 0.622178 -0.026398 0.673708 0.035 Uiso 0.0385(14) 1 calc GR . P A 3
C17A C 0.573(3) 0.045(2) 0.818(2) 0.0269(6) Uani 0.0385(14) 1 d D U P A 3
H17G H 0.539513 0.074002 0.867984 0.040 Uiso 0.0385(14) 1 calc R . P A 3
H17H H 0.633419 0.004224 0.822643 0.040 Uiso 0.0385(14) 1 calc R . P A 3
H17I H 0.602433 0.094024 0.778852 0.040 Uiso 0.0385(14) 1 calc R . P A 3
P3A P 0.342(2) 0.1606(7) 0.7172(6) 0.01435(14) Uani 0.0385(14) 1 d D U P A 3
P4A P 0.2791(12) 0.1331(7) 0.8953(5) 0.01454(19) Uani 0.0385(14) 1 d D U P A 3
C18A C 0.319(5) 0.211(2) 0.6244(14) 0.0215(5) Uani 0.0385(14) 1 d D U P A 3
H18D H 0.380607 0.193563 0.580282 0.032 Uiso 0.0385(14) 1 calc GR . P A 3
H18E H 0.313942 0.278741 0.628292 0.032 Uiso 0.0385(14) 1 calc GR . P A 3
H18F H 0.250725 0.185631 0.616275 0.032 Uiso 0.0385(14) 1 calc GR . P A 3
C19A C 0.496(2) 0.152(3) 0.684(3) 0.0212(5) Uani 0.0385(14) 1 d D U P A 3
H19D H 0.523870 0.125965 0.726438 0.032 Uiso 0.0385(14) 1 calc R . P A 3
H19E H 0.516878 0.110545 0.638768 0.032 Uiso 0.0385(14) 1 calc R . P A 3
H19F H 0.527321 0.213767 0.669822 0.032 Uiso 0.0385(14) 1 calc R . P A 3
C20A C 0.325(3) 0.2703(5) 0.7780(11) 0.0225(5) Uani 0.0385(14) 1 d D U P A 3
H20C H 0.375583 0.319255 0.750145 0.027 Uiso 0.0385(14) 1 calc R . P A 3
H20D H 0.248704 0.293906 0.787124 0.027 Uiso 0.0385(14) 1 calc R . P A 3
C21A C 0.350(3) 0.2469(12) 0.8576(10) 0.021(7) Uani 0.0385(14) 1 d D U P A 3
H21C H 0.322717 0.297494 0.895461 0.025 Uiso 0.0385(14) 1 calc R . P A 3
H21D H 0.430288 0.240804 0.850385 0.025 Uiso 0.0385(14) 1 calc R . P A 3
C22A C 0.151(2) 0.178(2) 0.966(2) 0.0228(7) Uani 0.0385(14) 1 d D U P A 3
H22D H 0.098699 0.198395 0.936746 0.034 Uiso 0.0385(14) 1 calc R . P A 3
H22E H 0.117847 0.127742 1.002007 0.034 Uiso 0.0385(14) 1 calc R . P A 3
H22F H 0.169500 0.230292 0.994794 0.034 Uiso 0.0385(14) 1 calc R . P A 3
C23A C 0.357(3) 0.101(3) 0.969(2) 0.0264(7) Uani 0.0385(14) 1 d D U P A 3
H23D H 0.337137 0.037493 0.988557 0.040 Uiso 0.0385(14) 1 calc GR . P A 3
H23E H 0.337560 0.144678 1.013077 0.040 Uiso 0.0385(14) 1 calc GR . P A 3
H23F H 0.435822 0.104302 0.944934 0.040 Uiso 0.0385(14) 1 calc GR . P A 3
H1CA H 0.410(3) 0.665(3) 0.196(2) 0.031(9) Uiso 1 1 d . . . . .
Mn1C Mn 0.20509(3) 0.52449(3) 0.20612(2) 0.01145(7) Uani 1 1 d D U . . .
Si1C Si 0.39285(5) 0.56716(5) 0.19502(4) 0.01661(13) Uani 1 1 d . U . . .
H1CB H 0.474(3) 0.541(2) 0.1225(19) 0.023(8) Uiso 1 1 d . . . . .
N1C N 0.2049(2) 0.42238(19) 0.35942(14) 0.0263(5) Uani 1 1 d . U . . .
C1C C 0.20674(19) 0.46366(17) 0.30014(14) 0.0140(4) Uani 1 1 d . U . . .
C2C C 0.2151(2) 0.36528(18) 0.42620(15) 0.0193(5) Uani 1 1 d . U . . .
C3C C 0.3238(3) 0.3082(3) 0.4026(3) 0.0458(9) Uani 1 1 d . U . . .
H3CA H 0.322090 0.266789 0.359277 0.069 Uiso 1 1 calc GR . . . .
H3CB H 0.331510 0.270815 0.447256 0.069 Uiso 1 1 calc GR . . . .
H3CC H 0.386168 0.350977 0.386522 0.069 Uiso 1 1 calc GR . . . .
C4C C 0.1139(3) 0.2978(2) 0.45023(19) 0.0339(7) Uani 1 1 d . U . . .
H4CA H 0.046127 0.334501 0.465000 0.051 Uiso 1 1 calc GR . . . .
H4CB H 0.120200 0.259184 0.494544 0.051 Uiso 1 1 calc GR . . . .
H4CC H 0.112310 0.257613 0.406151 0.051 Uiso 1 1 calc GR . . . .
C5C C 0.2169(3) 0.4317(2) 0.49469(17) 0.0349(7) Uani 1 1 d . U . . .
H5CA H 0.281138 0.472653 0.479421 0.052 Uiso 1 1 calc GR . . . .
H5CB H 0.220821 0.394747 0.540452 0.052 Uiso 1 1 calc GR . . . .
H5CC H 0.149926 0.469589 0.507363 0.052 Uiso 1 1 calc GR . . . .
C6C C 0.47616(19) 0.52440(17) 0.26797(15) 0.0155(4) Uani 1 1 d . U . . .
C7C C 0.5686(2) 0.46313(18) 0.24366(16) 0.0184(5) Uani 1 1 d . U . . .
H7C H 0.586914 0.439539 0.192076 0.022 Uiso 1 1 calc R . . . .
C8C C 0.6337(2) 0.4367(2) 0.29483(16) 0.0218(5) Uani 1 1 d . U . . .
H8C H 0.692767 0.394213 0.277538 0.026 Uiso 1 1 calc R . . . .
C9C C 0.6111(2) 0.4732(2) 0.37121(17) 0.0233(5) Uani 1 1 d . U . . .
H9C H 0.655467 0.456522 0.404880 0.028 Uiso 1 1 calc R . . . .
C10C C 0.5210(2) 0.53503(19) 0.39665(16) 0.0220(5) Uani 1 1 d . U . . .
H10C H 0.505548 0.560926 0.447399 0.026 Uiso 1 1 calc R . . . .
C11C C 0.4539(2) 0.55830(18) 0.34614(15) 0.0189(5) Uani 1 1 d . U . . .
H11C H 0.392166 0.597668 0.364960 0.023 Uiso 1 1 calc R . . . .
P1C P 0.15264(9) 0.66259(5) 0.26814(5) 0.01453(15) Uani 0.9455(14) 1 d D U P B
1
P2C P 0.02067(5) 0.49832(5) 0.22912(4) 0.01448(14) Uani 0.9455(14) 1 d D U P B
1
C12C C 0.1987(2) 0.6956(2) 0.35735(14) 0.0225(6) Uani 0.9455(14) 1 d D U P B 1
H12K H 0.154308 0.748020 0.383546 0.034 Uiso 0.9455(14) 1 calc GR . P B 1
H12J H 0.276155 0.713895 0.341709 0.034 Uiso 0.9455(14) 1 calc GR . P B 1
H12L H 0.189385 0.642172 0.393082 0.034 Uiso 0.9455(14) 1 calc GR . P B 1
C13C C 0.1775(2) 0.77821(16) 0.21634(17) 0.0242(5) Uani 0.9455(14) 1 d D U P B
1
H13K H 0.152717 0.828490 0.253958 0.036 Uiso 0.9455(14) 1 calc GR . P B 1
H13J H 0.136663 0.780969 0.176450 0.036 Uiso 0.9455(14) 1 calc GR . P B 1
H13L H 0.256104 0.785499 0.191581 0.036 Uiso 0.9455(14) 1 calc GR . P B 1
C14C C -0.00151(16) 0.66699(16) 0.31166(16) 0.0204(6) Uani 0.9455(14) 1 d D U P
B 1
H14G H -0.020467 0.639433 0.364710 0.024 Uiso 0.9455(14) 1 calc R . P B 1
H14H H -0.027166 0.732530 0.315462 0.024 Uiso 0.9455(14) 1 calc R . P B 1
C15C C -0.05821(17) 0.61071(14) 0.25785(15) 0.0185(5) Uani 0.9455(14) 1 d D U P
B 1
H15G H -0.058355 0.647842 0.210722 0.022 Uiso 0.9455(14) 1 calc R . P B 1
H15H H -0.135242 0.596725 0.285938 0.022 Uiso 0.9455(14) 1 calc R . P B 1
C16C C -0.0454(2) 0.42259(19) 0.31543(14) 0.0226(6) Uani 0.9455(14) 1 d D U P B
1
H16J H -0.018009 0.358589 0.305809 0.034 Uiso 0.9455(14) 1 calc GR . P B 1
H16K H -0.125197 0.423114 0.323366 0.034 Uiso 0.9455(14) 1 calc GR . P B 1
H16L H -0.027322 0.446643 0.362067 0.034 Uiso 0.9455(14) 1 calc GR . P B 1
C17C C -0.0559(2) 0.4507(2) 0.15947(15) 0.0267(6) Uani 0.9455(14) 1 d D U P B 1
H17J H -0.022922 0.475025 0.106933 0.040 Uiso 0.9455(14) 1 calc GR . P B 1
H17K H -0.132992 0.469918 0.176341 0.040 Uiso 0.9455(14) 1 calc GR . P B 1
H17L H -0.051434 0.382445 0.159012 0.040 Uiso 0.9455(14) 1 calc GR . P B 1
P3C P 0.2643(3) 0.38687(14) 0.14736(12) 0.0133(3) Uani 0.615(2) 1 d D U P B 1
P4C P 0.21923(14) 0.57675(11) 0.07982(9) 0.0159(3) Uani 0.615(2) 1 d D U P B 1
C18C C 0.3844(4) 0.3209(4) 0.1661(3) 0.0224(9) Uani 0.615(2) 1 d D U P B 1
H18G H 0.449715 0.360764 0.153293 0.034 Uiso 0.615(2) 1 calc GR . P B 1
H18H H 0.398244 0.264931 0.133576 0.034 Uiso 0.615(2) 1 calc GR . P B 1
H18I H 0.367679 0.302628 0.221177 0.034 Uiso 0.615(2) 1 calc GR . P B 1
C19C C 0.1661(4) 0.2865(4) 0.1590(4) 0.0262(9) Uani 0.615(2) 1 d D U P B 1
H19G H 0.133675 0.274333 0.214565 0.039 Uiso 0.615(2) 1 calc GR . P B 1
H19H H 0.205393 0.230859 0.134681 0.039 Uiso 0.615(2) 1 calc GR . P B 1
H19I H 0.107763 0.301924 0.133816 0.039 Uiso 0.615(2) 1 calc GR . P B 1
C20C C 0.3123(3) 0.3999(2) 0.03785(15) 0.0208(8) Uani 0.615(2) 1 d D U P B 1
H20E H 0.389920 0.420207 0.022390 0.025 Uiso 0.615(2) 1 calc R . P B 1
H20F H 0.306854 0.339223 0.012772 0.025 Uiso 0.615(2) 1 calc R . P B 1
C21C C 0.2385(3) 0.47393(19) 0.01082(17) 0.0230(7) Uani 0.615(2) 1 d D U P B 1
H21E H 0.166424 0.446287 0.011590 0.028 Uiso 0.615(2) 1 calc R . P B 1
H21F H 0.274080 0.494800 -0.043061 0.028 Uiso 0.615(2) 1 calc R . P B 1
C22C C 0.3374(3) 0.6528(3) 0.0277(2) 0.0225(9) Uani 0.615(2) 1 d D U P B 1
H22G H 0.329779 0.714536 0.051916 0.034 Uiso 0.615(2) 1 calc GR . P B 1
H22H H 0.337382 0.659086 -0.027187 0.034 Uiso 0.615(2) 1 calc GR . P B 1
H22I H 0.406574 0.624332 0.031378 0.034 Uiso 0.615(2) 1 calc GR . P B 1
C23C C 0.1079(3) 0.6411(3) 0.0471(3) 0.0240(8) Uani 0.615(2) 1 d D U P B 1
H23G H 0.040087 0.604387 0.060779 0.036 Uiso 0.615(2) 1 calc GR . P B 1
H23H H 0.131056 0.650577 -0.009507 0.036 Uiso 0.615(2) 1 calc GR . P B 1
H23I H 0.094850 0.701782 0.073016 0.036 Uiso 0.615(2) 1 calc GR . P B 1
P1D P 0.1610(18) 0.6563(6) 0.2792(5) 0.01453(15) Uani 0.0545(14) 1 d D U P B 2
P2D P 0.2233(9) 0.6267(6) 0.1016(4) 0.0159(3) Uani 0.0545(14) 1 d D U P B 2
C12D C 0.188(4) 0.7063(17) 0.3706(12) 0.0225(6) Uani 0.0545(14) 1 d D U P B 2
H12M H 0.193328 0.655470 0.406460 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H12N H 0.127343 0.747888 0.395722 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H12O H 0.256722 0.741592 0.356991 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
C13D C 0.0072(19) 0.650(3) 0.315(3) 0.0204(6) Uani 0.0545(14) 1 d D U P B 2
H13M H -0.022773 0.624255 0.273653 0.031 Uiso 0.0545(14) 1 calc R . P B 2
H13N H -0.013131 0.608970 0.360883 0.031 Uiso 0.0545(14) 1 calc R . P B 2
H13O H -0.022688 0.712242 0.328603 0.031 Uiso 0.0545(14) 1 calc R . P B 2
C14D C 0.178(3) 0.7658(4) 0.2169(9) 0.0242(5) Uani 0.0545(14) 1 d D U P B 2
H14I H 0.126435 0.814752 0.243892 0.029 Uiso 0.0545(14) 1 calc R . P B 2
H14J H 0.253519 0.789776 0.207067 0.029 Uiso 0.0545(14) 1 calc R . P B 2
C15D C 0.152(2) 0.7402(10) 0.1380(8) 0.025(6) Uani 0.0545(14) 1 d D U P B 2
H15I H 0.178191 0.790406 0.099131 0.030 Uiso 0.0545(14) 1 calc R . P B 2
H15J H 0.071622 0.733467 0.145870 0.030 Uiso 0.0545(14) 1 calc R . P B 2
C16D C 0.3584(15) 0.671(2) 0.0397(17) 0.0225(9) Uani 0.0545(14) 1 d D U P B 2
H16M H 0.408770 0.680909 0.072445 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H16N H 0.346933 0.729395 0.014519 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H16O H 0.390010 0.624328 -0.000332 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
C17D C 0.157(2) 0.601(2) 0.0204(14) 0.0240(8) Uani 0.0545(14) 1 d D U P B 2
H17M H 0.124925 0.538601 0.027464 0.036 Uiso 0.0545(14) 1 calc GR . P B 2
H17N H 0.212135 0.605008 -0.029803 0.036 Uiso 0.0545(14) 1 calc GR . P B 2
H17O H 0.098854 0.647245 0.021328 0.036 Uiso 0.0545(14) 1 calc GR . P B 2
P3D P 0.2610(8) 0.3956(9) 0.1340(11) 0.0133(3) Uani 0.0545(14) 1 d D U P B 2
P4D P 0.0320(5) 0.4758(8) 0.2110(8) 0.01448(14) Uani 0.0545(14) 1 d D U P B 2
C18D C 0.3650(19) 0.318(2) 0.163(3) 0.0224(9) Uani 0.0545(14) 1 d D U P B 2
H18J H 0.422649 0.356207 0.174453 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H18K H 0.397780 0.275837 0.119360 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H18L H 0.328757 0.280867 0.208635 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
C19D C 0.318(3) 0.388(3) 0.0254(11) 0.0208(8) Uani 0.0545(14) 1 d D U P B 2
H19J H 0.261556 0.363596 0.002042 0.031 Uiso 0.0545(14) 1 calc GR . P B 2
H19K H 0.381947 0.347200 0.013327 0.031 Uiso 0.0545(14) 1 calc GR . P B 2
H19L H 0.339508 0.450873 0.004265 0.031 Uiso 0.0545(14) 1 calc GR . P B 2
C20D C 0.1417(12) 0.3114(7) 0.1502(18) 0.0262(9) Uani 0.0545(14) 1 d D U P B 2
H20G H 0.156282 0.264094 0.108383 0.031 Uiso 0.0545(14) 1 calc R . P B 2
H20H H 0.132070 0.278669 0.200810 0.031 Uiso 0.0545(14) 1 calc R . P B 2
C21D C 0.0353(11) 0.3674(13) 0.1499(16) 0.042(9) Uani 0.0545(14) 1 d D U P B 2
H21G H -0.030499 0.328674 0.171987 0.051 Uiso 0.0545(14) 1 calc R . P B 2
H21H H 0.035756 0.385036 0.095873 0.051 Uiso 0.0545(14) 1 calc R . P B 2
C22D C -0.052(3) 0.433(2) 0.3084(11) 0.0226(6) Uani 0.0545(14) 1 d D U P B 2
H22J H -0.017050 0.378471 0.324578 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H22K H -0.125946 0.416200 0.304436 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
H22L H -0.058372 0.482718 0.347078 0.034 Uiso 0.0545(14) 1 calc GR . P B 2
C23D C -0.080(2) 0.5433(17) 0.182(2) 0.0267(6) Uani 0.0545(14) 1 d D U P B 2
H23J H -0.143372 0.549509 0.226969 0.040 Uiso 0.0545(14) 1 calc GR . P B 2
H23K H -0.101619 0.509973 0.140230 0.040 Uiso 0.0545(14) 1 calc GR . P B 2
H23L H -0.052488 0.605383 0.163012 0.040 Uiso 0.0545(14) 1 calc GR . P B 2
P1E P 0.2576(6) 0.3900(2) 0.1425(2) 0.0133(3) Uani 0.330(2) 1 d D U P B 3
P2E P 0.2419(3) 0.5911(2) 0.08288(18) 0.0159(3) Uani 0.330(2) 1 d D U P B 3
C12E C 0.1770(8) 0.2782(6) 0.1667(6) 0.0262(9) Uani 0.330(2) 1 d D U P B 3
H12P H 0.175107 0.258738 0.219977 0.039 Uiso 0.330(2) 1 calc GR . P B 3
H12Q H 0.212144 0.229528 0.130142 0.039 Uiso 0.330(2) 1 calc GR . P B 3
H12R H 0.101937 0.288389 0.162543 0.039 Uiso 0.330(2) 1 calc GR . P B 3
C13E C 0.3979(6) 0.3403(7) 0.1346(5) 0.0224(9) Uani 0.330(2) 1 d D U P B 3
H13P H 0.453689 0.385962 0.109234 0.034 Uiso 0.330(2) 1 calc GR . P B 3
H13Q H 0.407316 0.283160 0.103578 0.034 Uiso 0.330(2) 1 calc GR . P B 3
H13R H 0.405748 0.325904 0.186823 0.034 Uiso 0.330(2) 1 calc GR . P B 3
C14E C 0.2593(6) 0.4036(3) 0.0364(3) 0.0208(8) Uani 0.330(2) 1 d D U P B 3
H14K H 0.304428 0.353704 0.005229 0.025 Uiso 0.330(2) 1 calc R . P B 3
H14L H 0.183736 0.398676 0.030234 0.025 Uiso 0.330(2) 1 calc R . P B 3
C15E C 0.3088(5) 0.5014(3) 0.0073(2) 0.0230(7) Uani 0.330(2) 1 d D U P B 3
H15K H 0.294299 0.516850 -0.043496 0.028 Uiso 0.330(2) 1 calc R . P B 3
H15L H 0.389182 0.500914 0.000427 0.028 Uiso 0.330(2) 1 calc R . P B 3
C16E C 0.1276(6) 0.6332(6) 0.0412(6) 0.0240(8) Uani 0.330(2) 1 d D U P B 3
H16P H 0.075201 0.582368 0.042779 0.036 Uiso 0.330(2) 1 calc GR . P B 3
H16Q H 0.158119 0.653295 -0.012960 0.036 Uiso 0.330(2) 1 calc GR . P B 3
H16R H 0.090031 0.685736 0.071928 0.036 Uiso 0.330(2) 1 calc GR . P B 3
C17E C 0.3387(6) 0.6922(4) 0.0486(5) 0.0225(9) Uani 0.330(2) 1 d D U P B 3
H17P H 0.303546 0.750196 0.071226 0.034 Uiso 0.330(2) 1 calc GR . P B 3
H17Q H 0.356757 0.696531 -0.008404 0.034 Uiso 0.330(2) 1 calc GR . P B 3
H17R H 0.406150 0.682227 0.065137 0.034 Uiso 0.330(2) 1 calc GR . P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si1 2.3562(7) . ?
Mn1 C1 1.841(2) . ?
Mn1 P1 2.2375(7) . ?
Mn1 P2 2.2421(7) . ?
Mn1 P3 2.2747(8) . ?
Mn1 P4 2.2162(10) . ?
Mn1 P1B 2.236(4) . ?
Mn1 P2B 2.270(4) . ?
Mn1 P1A 2.229(5) . ?
Mn1 P2A 2.240(5) . ?
Mn1 P3A 2.238(5) . ?
Mn1 P4A 2.270(4) . ?
Si1 H1A 1.45(4) . ?
Si1 H1B 1.44(4) . ?
Si1 C6 1.920(2) . ?
N1 C1 1.181(3) . ?
N1 C2 1.442(3) . ?
C2 C3 1.532(4) . ?
C2 C4 1.515(4) . ?
C2 C5 1.531(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.409(3) . ?
C6 C11 1.405(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9300 . ?
P1 C12 1.8470(19) . ?
P1 C13 1.8388(19) . ?
P1 C14 1.8558(18) . ?
P2 C15 1.8587(18) . ?
P2 C16 1.8438(19) . ?
P2 C17 1.8510(18) . ?
P3 C18 1.851(2) . ?
P3 C19 1.845(2) . ?
P3 C20 1.8590(19) . ?
P4 C21 1.8512(19) . ?
P4 C22 1.839(2) . ?
P4 C23 1.8449(19) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.534(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
P1B C12B 1.849(2) . ?
P1B C13B 1.841(2) . ?
P1B C14B 1.854(2) . ?
P2B C15B 1.857(2) . ?
P2B C16B 1.842(2) . ?
P2B C17B 1.851(2) . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9700 . ?
C14B H14C 0.9700 . ?
C14B C15B 1.533(3) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
P1A C12A 1.849(2) . ?
P1A C13A 1.841(2) . ?
P1A C14A 1.854(2) . ?
P2A C15A 1.857(2) . ?
P2A C16A 1.842(2) . ?
P2A C17A 1.851(2) . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?
C13A H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C14A C15A 1.533(3) . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C16A H16G 0.9600 . ?
C16A H16H 0.9600 . ?
C16A H16I 0.9600 . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 0.9600 . ?
P3A C18A 1.849(2) . ?
P3A C19A 1.841(2) . ?
P3A C20A 1.854(2) . ?
P4A C21A 1.857(2) . ?
P4A C22A 1.842(2) . ?
P4A C23A 1.851(2) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.533(3) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
Mn1C Si1C 2.3568(7) . ?
Mn1C C1C 1.847(2) . ?
Mn1C P1C 2.2369(7) . ?
Mn1C P2C 2.2401(7) . ?
Mn1C P3C 2.2241(17) . ?
Mn1C P4C 2.2770(15) . ?
Mn1C P1D 2.238(5) . ?
Mn1C P2D 2.275(4) . ?
Mn1C P3D 2.214(4) . ?
Mn1C P4D 2.228(5) . ?
Mn1C P1E 2.205(3) . ?
Mn1C P2E 2.270(3) . ?
Si1C H1CA 1.40(4) . ?
Si1C H1CB 1.45(3) . ?
Si1C C6C 1.925(2) . ?
N1C C1C 1.176(3) . ?
N1C C2C 1.441(3) . ?
C2C C3C 1.527(4) . ?
C2C C4C 1.537(4) . ?
C2C C5C 1.524(4) . ?
C3C H3CA 0.9600 . ?
C3C H3CB 0.9600 . ?
C3C H3CC 0.9600 . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C6C C7C 1.405(3) . ?
C6C C11C 1.402(4) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.396(3) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.387(4) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.391(4) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.395(4) . ?
C11C H11C 0.9300 . ?
P1C C12C 1.8502(19) . ?
P1C C13C 1.8396(19) . ?
P1C C14C 1.8589(18) . ?
P2C C15C 1.8551(18) . ?
P2C C16C 1.8438(19) . ?
P2C C17C 1.8508(19) . ?
C12C H12K 0.9600 . ?
C12C H12J 0.9600 . ?
C12C H12L 0.9600 . ?
C13C H13K 0.9600 . ?
C13C H13J 0.9600 . ?
C13C H13L 0.9600 . ?
C14C H14G 0.9700 . ?
C14C H14H 0.9700 . ?
C14C C15C 1.532(3) . ?
C15C H15G 0.9700 . ?
C15C H15H 0.9700 . ?
C16C H16J 0.9600 . ?
C16C H16K 0.9600 . ?
C16C H16L 0.9600 . ?
C17C H17J 0.9600 . ?
C17C H17K 0.9600 . ?
C17C H17L 0.9600 . ?
P3C C18C 1.847(2) . ?
P3C C19C 1.838(2) . ?
P3C C20C 1.851(2) . ?
P4C C21C 1.859(2) . ?
P4C C22C 1.844(2) . ?
P4C C23C 1.854(2) . ?
C18C H18G 0.9600 . ?
C18C H18H 0.9600 . ?
C18C H18I 0.9600 . ?
C19C H19G 0.9600 . ?
C19C H19H 0.9600 . ?
C19C H19I 0.9600 . ?
C20C H20E 0.9700 . ?
C20C H20F 0.9700 . ?
C20C C21C 1.532(3) . ?
C21C H21E 0.9700 . ?
C21C H21F 0.9700 . ?
C22C H22G 0.9600 . ?
C22C H22H 0.9600 . ?
C22C H22I 0.9600 . ?
C23C H23G 0.9600 . ?
C23C H23H 0.9600 . ?
C23C H23I 0.9600 . ?
P1D C12D 1.850(2) . ?
P1D C13D 1.842(2) . ?
P1D C14D 1.857(2) . ?
P2D C15D 1.855(2) . ?
P2D C16D 1.841(2) . ?
P2D C17D 1.849(2) . ?
C12D H12M 0.9600 . ?
C12D H12N 0.9600 . ?
C12D H12O 0.9600 . ?
C13D H13M 0.9600 . ?
C13D H13N 0.9600 . ?
C13D H13O 0.9600 . ?
C14D H14I 0.9700 . ?
C14D H14J 0.9700 . ?
C14D C15D 1.533(3) . ?
C15D H15I 0.9700 . ?
C15D H15J 0.9700 . ?
C16D H16M 0.9600 . ?
C16D H16N 0.9600 . ?
C16D H16O 0.9600 . ?
C17D H17M 0.9600 . ?
C17D H17N 0.9600 . ?
C17D H17O 0.9600 . ?
P3D C18D 1.849(2) . ?
P3D C19D 1.841(2) . ?
P3D C20D 1.854(2) . ?
P4D C21D 1.857(2) . ?
P4D C22D 1.842(2) . ?
P4D C23D 1.850(2) . ?
C18D H18J 0.9600 . ?
C18D H18K 0.9600 . ?
C18D H18L 0.9600 . ?
C19D H19J 0.9600 . ?
C19D H19K 0.9600 . ?
C19D H19L 0.9600 . ?
C20D H20G 0.9700 . ?
C20D H20H 0.9700 . ?
C20D C21D 1.533(3) . ?
C21D H21G 0.9700 . ?
C21D H21H 0.9700 . ?
C22D H22J 0.9600 . ?
C22D H22K 0.9600 . ?
C22D H22L 0.9600 . ?
C23D H23J 0.9600 . ?
C23D H23K 0.9600 . ?
C23D H23L 0.9600 . ?
P1E C12E 1.847(2) . ?
P1E C13E 1.839(2) . ?
P1E C14E 1.852(2) . ?
P2E C15E 1.858(2) . ?
P2E C16E 1.844(2) . ?
P2E C17E 1.852(2) . ?
C12E H12P 0.9600 . ?
C12E H12Q 0.9600 . ?
C12E H12R 0.9600 . ?
C13E H13P 0.9600 . ?
C13E H13Q 0.9600 . ?
C13E H13R 0.9600 . ?
C14E H14K 0.9700 . ?
C14E H14L 0.9700 . ?
C14E C15E 1.533(3) . ?
C15E H15K 0.9700 . ?
C15E H15L 0.9700 . ?
C16E H16P 0.9600 . ?
C16E H16Q 0.9600 . ?
C16E H16R 0.9600 . ?
C17E H17P 0.9600 . ?
C17E H17Q 0.9600 . ?
C17E H17R 0.9600 . ?

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
C1 Mn1 Si1 86.91(7) . . ?
C1 Mn1 P1 91.57(7) . . ?
C1 Mn1 P2 90.97(7) . . ?
C1 Mn1 P3 168.72(8) . . ?
C1 Mn1 P4 88.27(8) . . ?
C1 Mn1 P1B 84.06(18) . . ?
C1 Mn1 P2B 167.95(16) . . ?
C1 Mn1 P1A 93.9(7) . . ?
C1 Mn1 P2A 90.2(5) . . ?
C1 Mn1 P3A 85.7(3) . . ?
C1 Mn1 P4A 167.2(3) . . ?
P1 Mn1 Si1 87.96(3) . . ?
P1 Mn1 P2 84.37(3) . . ?
P1 Mn1 P3 95.64(4) . . ?
P2 Mn1 Si1 171.99(3) . . ?
P2 Mn1 P3 98.35(3) . . ?
P3 Mn1 Si1 84.69(3) . . ?
P4 Mn1 Si1 92.36(6) . . ?
P4 Mn1 P1 179.64(6) . . ?
P4 Mn1 P2 95.31(6) . . ?
P4 Mn1 P3 84.56(4) . . ?
P1B Mn1 Si1 92.1(3) . . ?
P1B Mn1 P2B 83.89(15) . . ?
P2B Mn1 Si1 93.26(16) . . ?
P1A Mn1 Si1 91.0(3) . . ?
P1A Mn1 P2A 84.88(19) . . ?
P1A Mn1 P3A 176.6(8) . . ?
P1A Mn1 P4A 95.9(7) . . ?
P2A Mn1 Si1 174.8(4) . . ?
P2A Mn1 P4A 98.9(6) . . ?
P3A Mn1 Si1 85.6(7) . . ?
P3A Mn1 P2A 98.5(8) . . ?
P3A Mn1 P4A 83.99(18) . . ?
P4A Mn1 Si1 84.7(4) . . ?
Mn1 Si1 H1A 116.8(15) . . ?
Mn1 Si1 H1B 115.9(15) . . ?
H1A Si1 H1B 99(2) . . ?
C6 Si1 Mn1 124.08(8) . . ?
C6 Si1 H1A 97.9(15) . . ?
C6 Si1 H1B 98.3(15) . . ?
C1 N1 C2 167.4(3) . . ?
N1 C1 Mn1 177.7(2) . . ?
N1 C2 C3 108.0(2) . . ?
N1 C2 C4 108.3(2) . . ?
N1 C2 C5 108.8(2) . . ?
C4 C2 C3 110.9(3) . . ?
C4 C2 C5 110.4(2) . . ?
C5 C2 C3 110.5(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 Si1 121.96(18) . . ?
C11 C6 Si1 121.95(18) . . ?
C11 C6 C7 115.9(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 118.7 . . ?
C10 C11 C6 122.6(2) . . ?
C10 C11 H11 118.7 . . ?
C12 P1 Mn1 120.86(9) . . ?
C12 P1 C14 99.16(10) . . ?
C13 P1 Mn1 122.45(10) . . ?
C13 P1 C12 98.14(11) . . ?
C13 P1 C14 101.20(11) . . ?
C14 P1 Mn1 111.08(8) . . ?
C15 P2 Mn1 110.53(7) . . ?
C16 P2 Mn1 116.85(9) . . ?
C16 P2 C15 100.10(11) . . ?
C16 P2 C17 97.56(11) . . ?
C17 P2 Mn1 127.92(10) . . ?
C17 P2 C15 99.43(11) . . ?
C18 P3 Mn1 123.87(11) . . ?
C18 P3 C20 98.78(12) . . ?
C19 P3 Mn1 122.66(13) . . ?
C19 P3 C18 97.19(13) . . ?
C19 P3 C20 100.38(14) . . ?
C20 P3 Mn1 109.40(8) . . ?
C21 P4 Mn1 111.08(9) . . ?
C22 P4 Mn1 121.12(14) . . ?
C22 P4 C21 101.31(14) . . ?
C22 P4 C23 97.93(12) . . ?
C23 P4 Mn1 120.68(15) . . ?
C23 P4 C21 101.39(13) . . ?
P3 C18 H18A 109.5 . . ?
P3 C18 H18B 109.5 . . ?
P3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P3 C19 H19A 109.5 . . ?
P3 C19 H19B 109.5 . . ?
P3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C20 H20A 109.8 . . ?
P3 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 P3 109.20(15) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
P4 C21 H21A 110.3 . . ?
P4 C21 H21B 110.3 . . ?
C20 C21 P4 107.28(15) . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
P4 C22 H22A 109.5 . . ?
P4 C22 H22B 109.5 . . ?
P4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P4 C23 H23A 109.5 . . ?
P4 C23 H23B 109.5 . . ?
P4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 109.9 . . ?
P1 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 P1 108.74(14) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
P2 C15 H15A 110.2 . . ?
P2 C15 H15B 110.2 . . ?
C14 C15 P2 107.76(13) . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12B P1B Mn1 122.0(7) . . ?
C12B P1B C14B 99.47(19) . . ?
C13B P1B Mn1 121.6(8) . . ?
C13B P1B C12B 97.73(19) . . ?
C13B P1B C14B 101.17(19) . . ?
C14B P1B Mn1 111.0(2) . . ?
C15B P2B Mn1 111.0(2) . . ?
C16B P2B Mn1 118.0(6) . . ?
C16B P2B C15B 100.65(19) . . ?
C16B P2B C17B 97.47(18) . . ?
C17B P2B Mn1 126.0(6) . . ?
C17B P2B C15B 99.59(19) . . ?
P1B C12B H12D 109.5 . . ?
P1B C12B H12E 109.5 . . ?
P1B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
P1B C13B H13D 109.5 . . ?
P1B C13B H13E 109.5 . . ?
P1B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
P1B C14B H14D 109.9 . . ?
P1B C14B H14C 109.9 . . ?
H14D C14B H14C 108.3 . . ?
C15B C14B P1B 108.8(2) . . ?
C15B C14B H14D 109.9 . . ?
C15B C14B H14C 109.9 . . ?
P2B C15B H15C 110.1 . . ?
P2B C15B H15D 110.1 . . ?
C14B C15B P2B 108.1(2) . . ?
C14B C15B H15C 110.1 . . ?
C14B C15B H15D 110.1 . . ?
H15C C15B H15D 108.4 . . ?
P2B C16B H16D 109.5 . . ?
P2B C16B H16E 109.5 . . ?
P2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
P2B C17B H17D 109.5 . . ?
P2B C17B H17E 109.5 . . ?
P2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C12A P1A Mn1 117.4(18) . . ?
C12A P1A C14A 99.51(19) . . ?
C13A P1A Mn1 127.6(18) . . ?
C13A P1A C12A 97.73(19) . . ?
C13A P1A C14A 101.1(2) . . ?
C14A P1A Mn1 109.2(4) . . ?
C15A P2A Mn1 111.2(2) . . ?
C16A P2A Mn1 121.4(15) . . ?
C16A P2A C15A 100.7(2) . . ?
C16A P2A C17A 97.55(19) . . ?
C17A P2A Mn1 122.3(15) . . ?
C17A P2A C15A 99.66(19) . . ?
P1A C12A H12G 109.5 . . ?
P1A C12A H12H 109.5 . . ?
P1A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
P1A C13A H13G 109.5 . . ?
P1A C13A H13H 109.5 . . ?
P1A C13A H13I 109.5 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
P1A C14A H14E 109.9 . . ?
P1A C14A H14F 109.9 . . ?
H14E C14A H14F 108.3 . . ?
C15A C14A P1A 108.8(2) . . ?
C15A C14A H14E 109.9 . . ?
C15A C14A H14F 109.9 . . ?
P2A C15A H15E 110.1 . . ?
P2A C15A H15F 110.1 . . ?
C14A C15A P2A 108.0(2) . . ?
C14A C15A H15E 110.1 . . ?
C14A C15A H15F 110.1 . . ?
H15E C15A H15F 108.4 . . ?
P2A C16A H16G 109.5 . . ?
P2A C16A H16H 109.5 . . ?
P2A C16A H16I 109.5 . . ?
H16G C16A H16H 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
P2A C17A H17G 109.5 . . ?
P2A C17A H17H 109.5 . . ?
P2A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C18A P3A Mn1 138.1(15) . . ?
C18A P3A C20A 99.51(19) . . ?
C19A P3A Mn1 103(2) . . ?
C19A P3A C18A 97.71(19) . . ?
C19A P3A C20A 101.1(2) . . ?
C20A P3A Mn1 111.7(3) . . ?
C21A P4A Mn1 109.8(4) . . ?
C22A P4A Mn1 128.6(15) . . ?
C22A P4A C21A 100.7(2) . . ?
C22A P4A C23A 97.54(19) . . ?
C23A P4A Mn1 116.2(15) . . ?
C23A P4A C21A 99.64(19) . . ?
P3A C18A H18D 109.5 . . ?
P3A C18A H18E 109.5 . . ?
P3A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
P3A C19A H19D 109.5 . . ?
P3A C19A H19E 109.5 . . ?
P3A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
P3A C20A H20C 109.9 . . ?
P3A C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
C21A C20A P3A 108.8(2) . . ?
C21A C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
P4A C21A H21C 110.1 . . ?
P4A C21A H21D 110.1 . . ?
C20A C21A P4A 108.0(2) . . ?
C20A C21A H21C 110.1 . . ?
C20A C21A H21D 110.1 . . ?
H21C C21A H21D 108.4 . . ?
P4A C22A H22D 109.5 . . ?
P4A C22A H22E 109.5 . . ?
P4A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
P4A C23A H23D 109.5 . . ?
P4A C23A H23E 109.5 . . ?
P4A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C1C Mn1C Si1C 87.19(7) . . ?
C1C Mn1C P1C 92.20(8) . . ?
C1C Mn1C P2C 90.71(7) . . ?
C1C Mn1C P3C 86.04(9) . . ?
C1C Mn1C P4C 170.05(8) . . ?
C1C Mn1C P1D 86.2(3) . . ?
C1C Mn1C P2D 166.8(3) . . ?
C1C Mn1C P3D 93.1(6) . . ?
C1C Mn1C P4D 93.3(4) . . ?
C1C Mn1C P1E 88.99(12) . . ?
C1C Mn1C P2E 167.94(12) . . ?
P1C Mn1C Si1C 88.41(3) . . ?
P1C Mn1C P2C 84.49(3) . . ?
P1C Mn1C P4C 97.50(5) . . ?
P2C Mn1C Si1C 172.52(3) . . ?
P2C Mn1C P4C 92.45(5) . . ?
P3C Mn1C Si1C 89.20(11) . . ?
P3C Mn1C P1C 177.11(10) . . ?
P3C Mn1C P2C 97.82(11) . . ?
P3C Mn1C P4C 84.18(6) . . ?
P4C Mn1C Si1C 90.82(5) . . ?
P1D Mn1C Si1C 85.6(6) . . ?
P1D Mn1C P2D 83.88(17) . . ?
P2D Mn1C Si1C 83.4(3) . . ?
P3D Mn1C Si1C 90.5(3) . . ?
P3D Mn1C P1D 176.0(6) . . ?
P3D Mn1C P2D 96.3(6) . . ?
P3D Mn1C P4D 85.56(18) . . ?
P4D Mn1C Si1C 176.0(3) . . ?
P4D Mn1C P1D 98.4(6) . . ?
P4D Mn1C P2D 96.7(5) . . ?
P1E Mn1C Si1C 91.4(2) . . ?
P1E Mn1C P2E 85.11(10) . . ?
P2E Mn1C Si1C 82.46(10) . . ?
H1CA Si1C H1CB 101.5(19) . . ?
Mn1C Si1C H1CA 113.5(15) . . ?
Mn1C Si1C H1CB 116.9(13) . . ?
C6C Si1C H1CA 100.6(15) . . ?
C6C Si1C Mn1C 123.54(8) . . ?
C6C Si1C H1CB 97.2(13) . . ?
C1C N1C C2C 172.6(3) . . ?
N1C C1C Mn1C 177.4(2) . . ?
N1C C2C C3C 109.2(2) . . ?
N1C C2C C4C 108.9(2) . . ?
N1C C2C C5C 108.3(2) . . ?
C3C C2C C4C 110.2(3) . . ?
C5C C2C C3C 110.0(3) . . ?
C5C C2C C4C 110.2(2) . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C7C C6C Si1C 121.50(19) . . ?
C11C C6C Si1C 122.08(18) . . ?
C11C C6C C7C 116.2(2) . . ?
C6C C7C H7C 119.1 . . ?
C8C C7C C6C 121.8(2) . . ?
C8C C7C H7C 119.1 . . ?
C7C C8C H8C 119.7 . . ?
C9C C8C C7C 120.6(2) . . ?
C9C C8C H8C 119.7 . . ?
C8C C9C H9C 120.5 . . ?
C8C C9C C10C 118.9(2) . . ?
C10C C9C H9C 120.5 . . ?
C9C C10C H10C 120.0 . . ?
C9C C10C C11C 120.1(2) . . ?
C11C C10C H10C 120.0 . . ?
C6C C11C H11C 118.9 . . ?
C10C C11C C6C 122.3(2) . . ?
C10C C11C H11C 118.9 . . ?
C12C P1C Mn1C 120.97(9) . . ?
C12C P1C C14C 99.00(10) . . ?
C13C P1C Mn1C 122.56(10) . . ?
C13C P1C C12C 97.88(11) . . ?
C13C P1C C14C 101.09(11) . . ?
C14C P1C Mn1C 111.29(8) . . ?
C15C P2C Mn1C 110.27(7) . . ?
C16C P2C Mn1C 116.98(10) . . ?
C16C P2C C15C 100.26(11) . . ?
C16C P2C C17C 97.52(12) . . ?
C17C P2C Mn1C 127.88(10) . . ?
C17C P2C C15C 99.55(11) . . ?
P1C C12C H12K 109.5 . . ?
P1C C12C H12J 109.5 . . ?
P1C C12C H12L 109.5 . . ?
H12K C12C H12J 109.5 . . ?
H12K C12C H12L 109.5 . . ?
H12J C12C H12L 109.5 . . ?
P1C C13C H13K 109.5 . . ?
P1C C13C H13J 109.5 . . ?
P1C C13C H13L 109.5 . . ?
H13K C13C H13J 109.5 . . ?
H13K C13C H13L 109.5 . . ?
H13J C13C H13L 109.5 . . ?
P1C C14C H14G 110.0 . . ?
P1C C14C H14H 110.0 . . ?
H14G C14C H14H 108.4 . . ?
C15C C14C P1C 108.50(15) . . ?
C15C C14C H14G 110.0 . . ?
C15C C14C H14H 110.0 . . ?
P2C C15C H15G 110.0 . . ?
P2C C15C H15H 110.0 . . ?
C14C C15C P2C 108.42(13) . . ?
C14C C15C H15G 110.0 . . ?
C14C C15C H15H 110.0 . . ?
H15G C15C H15H 108.4 . . ?
P2C C16C H16J 109.5 . . ?
P2C C16C H16K 109.5 . . ?
P2C C16C H16L 109.5 . . ?
H16J C16C H16K 109.5 . . ?
H16J C16C H16L 109.5 . . ?
H16K C16C H16L 109.5 . . ?
P2C C17C H17J 109.5 . . ?
P2C C17C H17K 109.5 . . ?
P2C C17C H17L 109.5 . . ?
H17J C17C H17K 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
C18C P3C Mn1C 122.5(2) . . ?
C18C P3C C20C 99.94(15) . . ?
C19C P3C Mn1C 119.3(3) . . ?
C19C P3C C18C 97.82(15) . . ?
C19C P3C C20C 102.09(16) . . ?
C20C P3C Mn1C 111.79(11) . . ?
C21C P4C Mn1C 109.97(10) . . ?
C22C P4C Mn1C 120.60(16) . . ?
C22C P4C C21C 100.46(15) . . ?
C22C P4C C23C 97.21(14) . . ?
C23C P4C Mn1C 125.06(19) . . ?
C23C P4C C21C 99.19(15) . . ?
P3C C18C H18G 109.5 . . ?
P3C C18C H18H 109.5 . . ?
P3C C18C H18I 109.5 . . ?
H18G C18C H18H 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
P3C C19C H19G 109.5 . . ?
P3C C19C H19H 109.5 . . ?
P3C C19C H19I 109.5 . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
P3C C20C H20E 109.9 . . ?
P3C C20C H20F 109.9 . . ?
H20E C20C H20F 108.3 . . ?
C21C C20C P3C 108.86(18) . . ?
C21C C20C H20E 109.9 . . ?
C21C C20C H20F 109.9 . . ?
P4C C21C H21E 110.0 . . ?
P4C C21C H21F 110.0 . . ?
C20C C21C P4C 108.37(17) . . ?
C20C C21C H21E 110.0 . . ?
C20C C21C H21F 110.0 . . ?
H21E C21C H21F 108.4 . . ?
P4C C22C H22G 109.5 . . ?
P4C C22C H22H 109.5 . . ?
P4C C22C H22I 109.5 . . ?
H22G C22C H22H 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
P4C C23C H23G 109.5 . . ?
P4C C23C H23H 109.5 . . ?
P4C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C12D P1D Mn1C 137.5(13) . . ?
C12D P1D C14D 99.67(19) . . ?
C13D P1D Mn1C 103.1(18) . . ?
C13D P1D C12D 97.53(19) . . ?
C13D P1D C14D 100.69(19) . . ?
C14D P1D Mn1C 112.3(2) . . ?
C15D P2D Mn1C 109.1(3) . . ?
C16D P2D Mn1C 124.2(12) . . ?
C16D P2D C15D 101.04(19) . . ?
C16D P2D C17D 97.71(19) . . ?
C17D P2D Mn1C 121.1(11) . . ?
C17D P2D C15D 99.47(19) . . ?
P1D C12D H12M 109.5 . . ?
P1D C12D H12N 109.5 . . ?
P1D C12D H12O 109.5 . . ?
H12M C12D H12N 109.5 . . ?
H12M C12D H12O 109.5 . . ?
H12N C12D H12O 109.5 . . ?
P1D C13D H13M 109.5 . . ?
P1D C13D H13N 109.5 . . ?
P1D C13D H13O 109.5 . . ?
H13M C13D H13N 109.5 . . ?
H13M C13D H13O 109.5 . . ?
H13N C13D H13O 109.5 . . ?
P1D C14D H14I 110.1 . . ?
P1D C14D H14J 110.1 . . ?
H14I C14D H14J 108.4 . . ?
C15D C14D P1D 108.0(2) . . ?
C15D C14D H14I 110.1 . . ?
C15D C14D H14J 110.1 . . ?
P2D C15D H15I 109.9 . . ?
P2D C15D H15J 109.9 . . ?
C14D C15D P2D 108.7(2) . . ?
C14D C15D H15I 109.9 . . ?
C14D C15D H15J 109.9 . . ?
H15I C15D H15J 108.3 . . ?
P2D C16D H16M 109.5 . . ?
P2D C16D H16N 109.5 . . ?
P2D C16D H16O 109.5 . . ?
H16M C16D H16N 109.5 . . ?
H16M C16D H16O 109.5 . . ?
H16N C16D H16O 109.5 . . ?
P2D C17D H17M 109.5 . . ?
P2D C17D H17N 109.5 . . ?
P2D C17D H17O 109.5 . . ?
H17M C17D H17N 109.5 . . ?
H17M C17D H17O 109.5 . . ?
H17N C17D H17O 109.5 . . ?
C18D P3D Mn1C 117.8(16) . . ?
C18D P3D C20D 99.52(19) . . ?
C19D P3D Mn1C 127.6(16) . . ?
C19D P3D C18D 97.76(19) . . ?
C19D P3D C20D 101.13(19) . . ?
C20D P3D Mn1C 108.7(4) . . ?
C21D P4D Mn1C 110.8(2) . . ?
C22D P4D Mn1C 116.2(14) . . ?
C22D P4D C21D 100.71(19) . . ?
C22D P4D C23D 97.56(19) . . ?
C23D P4D Mn1C 127.7(13) . . ?
C23D P4D C21D 99.66(19) . . ?
P3D C18D H18J 109.5 . . ?
P3D C18D H18K 109.5 . . ?
P3D C18D H18L 109.5 . . ?
H18J C18D H18K 109.5 . . ?
H18J C18D H18L 109.5 . . ?
H18K C18D H18L 109.5 . . ?
P3D C19D H19J 109.5 . . ?
P3D C19D H19K 109.5 . . ?
P3D C19D H19L 109.5 . . ?
H19J C19D H19K 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
P3D C20D H20G 109.9 . . ?
P3D C20D H20H 109.9 . . ?
H20G C20D H20H 108.3 . . ?
C21D C20D P3D 108.8(2) . . ?
C21D C20D H20G 109.9 . . ?
C21D C20D H20H 109.9 . . ?
P4D C21D H21G 110.1 . . ?
P4D C21D H21H 110.1 . . ?
C20D C21D P4D 108.0(2) . . ?
C20D C21D H21G 110.1 . . ?
C20D C21D H21H 110.1 . . ?
H21G C21D H21H 108.4 . . ?
P4D C22D H22J 109.5 . . ?
P4D C22D H22K 109.5 . . ?
P4D C22D H22L 109.5 . . ?
H22J C22D H22K 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
P4D C23D H23J 109.5 . . ?
P4D C23D H23K 109.5 . . ?
P4D C23D H23L 109.5 . . ?
H23J C23D H23K 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C12E P1E Mn1C 123.0(5) . . ?
C12E P1E C14E 100.07(18) . . ?
C13E P1E Mn1C 120.7(5) . . ?
C13E P1E C12E 97.93(17) . . ?
C13E P1E C14E 101.36(18) . . ?
C14E P1E Mn1C 110.06(17) . . ?
C15E P2E Mn1C 109.56(15) . . ?
C16E P2E Mn1C 121.1(4) . . ?
C16E P2E C15E 100.47(18) . . ?
C16E P2E C17E 97.35(17) . . ?
C17E P2E Mn1C 124.7(3) . . ?
C17E P2E C15E 99.37(17) . . ?
P1E C12E H12P 109.5 . . ?
P1E C12E H12Q 109.5 . . ?
P1E C12E H12R 109.5 . . ?
H12P C12E H12Q 109.5 . . ?
H12P C12E H12R 109.5 . . ?
H12Q C12E H12R 109.5 . . ?
P1E C13E H13P 109.5 . . ?
P1E C13E H13Q 109.5 . . ?
P1E C13E H13R 109.5 . . ?
H13P C13E H13Q 109.5 . . ?
H13P C13E H13R 109.5 . . ?
H13Q C13E H13R 109.5 . . ?
P1E C14E H14K 110.0 . . ?
P1E C14E H14L 110.0 . . ?
H14K C14E H14L 108.4 . . ?
C15E C14E P1E 108.4(2) . . ?
C15E C14E H14K 110.0 . . ?
C15E C14E H14L 110.0 . . ?
P2E C15E H15K 110.1 . . ?
P2E C15E H15L 110.1 . . ?
C14E C15E P2E 108.1(2) . . ?
C14E C15E H15K 110.1 . . ?
C14E C15E H15L 110.1 . . ?
H15K C15E H15L 108.4 . . ?
P2E C16E H16P 109.5 . . ?
P2E C16E H16Q 109.5 . . ?
P2E C16E H16R 109.5 . . ?
H16P C16E H16Q 109.5 . . ?
H16P C16E H16R 109.5 . . ?
H16Q C16E H16R 109.5 . . ?
P2E C17E H17P 109.5 . . ?
P2E C17E H17Q 109.5 . . ?
P2E C17E H17R 109.5 . . ?
H17P C17E H17Q 109.5 . . ?
H17P C17E H17R 109.5 . . ?
H17Q C17E H17R 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C14 C15 -34.38(18) . . . . ?
Mn1 P2 C15 C14 -38.60(18) . . . . ?
Mn1 P3 C20 C21 34.2(2) . . . . ?
Mn1 P4 C21 C20 40.3(2) . . . . ?
Mn1 P1B C14B C15B -38.3(7) . . . . ?
Mn1 P2B C15B C14B -34.1(6) . . . . ?
Mn1 P1A C14A C15A 41.9(11) . . . . ?
Mn1 P2A C15A C14A 30.9(12) . . . . ?
Mn1 P3A C20A C21A 33.0(13) . . . . ?
Mn1 P4A C21A C20A 39.9(12) . . . . ?
Si1 C6 C7 C8 175.3(2) . . . . ?
Si1 C6 C11 C10 -173.5(2) . . . . ?
C1 N1 C2 C3 15.4(13) . . . . ?
C1 N1 C2 C4 135.5(12) . . . . ?
C1 N1 C2 C5 -104.5(12) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C7 C6 C11 C10 2.1(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C6 -2.3(4) . . . . ?
C11 C6 C7 C8 -0.2(4) . . . . ?
P1 C14 C15 P2 44.4(2) . . . . ?
P3 C20 C21 P4 -45.6(2) . . . . ?
C18 P3 C20 C21 164.9(2) . . . . ?
C19 P3 C20 C21 -96.0(2) . . . . ?
C22 P4 C21 C20 -89.6(2) . . . . ?
C23 P4 C21 C20 169.8(2) . . . . ?
C12 P1 C14 C15 -162.63(17) . . . . ?
C13 P1 C14 C15 97.11(18) . . . . ?
C16 P2 C15 C14 85.23(18) . . . . ?
C17 P2 C15 C14 -175.27(17) . . . . ?
P1B C14B C15B P2B 44.1(6) . . . . ?
C12B P1B C14B C15B -168.1(8) . . . . ?
C13B P1B C14B C15B 92.0(8) . . . . ?
C16B P2B C15B C14B 91.6(8) . . . . ?
C17B P2B C15B C14B -168.8(8) . . . . ?
P1A C14A C15A P2A -44.6(6) . . . . ?
C12A P1A C14A C15A 165.4(19) . . . . ?
C13A P1A C14A C15A -94.7(19) . . . . ?
C16A P2A C15A C14A -99.1(18) . . . . ?
C17A P2A C15A C14A 161.2(18) . . . . ?
P3A C20A C21A P4A -44.6(6) . . . . ?
C18A P3A C20A C21A -176(2) . . . . ?
C19A P3A C20A C21A -76(2) . . . . ?
C22A P4A C21A C20A -97.9(17) . . . . ?
C23A P4A C21A C20A 162.4(17) . . . . ?
Mn1C P1C C14C C15C -32.92(18) . . . . ?
Mn1C P2C C15C C14C -38.89(18) . . . . ?
Mn1C P3C C20C C21C -35.2(3) . . . . ?
Mn1C P4C C21C C20C -36.6(3) . . . . ?
Mn1C P1D C14D C15D 31.7(11) . . . . ?
Mn1C P2D C15D C14D 41.5(10) . . . . ?
Mn1C P3D C20D C21D 42.5(10) . . . . ?
Mn1C P4D C21D C20D 30.1(11) . . . . ?
Mn1C P1E C14E C15E 41.1(4) . . . . ?
Mn1C P2E C15E C14E 33.8(4) . . . . ?
Si1C C6C C7C C8C 175.8(2) . . . . ?
Si1C C6C C11C C10C -173.4(2) . . . . ?
C6C C7C C8C C9C -2.3(4) . . . . ?
C7C C6C C11C C10C 1.7(4) . . . . ?
C7C C8C C9C C10C 1.3(4) . . . . ?
C8C C9C C10C C11C 1.1(4) . . . . ?
C9C C10C C11C C6C -2.7(4) . . . . ?
C11C C6C C7C C8C 0.7(4) . . . . ?
P1C C14C C15C P2C 43.8(2) . . . . ?
C12C P1C C14C C15C -161.30(17) . . . . ?
C13C P1C C14C C15C 98.77(18) . . . . ?
C16C P2C C15C C14C 85.05(19) . . . . ?
C17C P2C C15C C14C -175.44(18) . . . . ?
P3C C20C C21C P4C 43.9(3) . . . . ?
C18C P3C C20C C21C -166.3(3) . . . . ?
C19C P3C C20C C21C 93.4(3) . . . . ?
C22C P4C C21C C20C 91.6(3) . . . . ?
C23C P4C C21C C20C -169.3(3) . . . . ?
P1D C14D C15D P2D -44.8(6) . . . . ?
C12D P1D C14D C15D -177.0(18) . . . . ?
C13D P1D C14D C15D -77.3(18) . . . . ?
C16D P2D C15D C14D -90.9(14) . . . . ?
C17D P2D C15D C14D 169.2(14) . . . . ?
P3D C20D C21D P4D -44.6(6) . . . . ?
C18D P3D C20D C21D 166.2(17) . . . . ?
C19D P3D C20D C21D -93.8(17) . . . . ?
C22D P4D C21D C20D -93.4(15) . . . . ?
C23D P4D C21D C20D 166.9(15) . . . . ?
P1E C14E C15E P2E -46.0(4) . . . . ?
C12E P1E C14E C15E 171.9(5) . . . . ?
C13E P1E C14E C15E -87.8(5) . . . . ?
C16E P2E C15E C14E -94.7(5) . . . . ?
C17E P2E C15E C14E 166.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSiPh_NHC_4Me
_database_code_depnum_ccdc_archive 'CCDC 1946409'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           'STOE X-RED'
_audit_contact_author            'J. Richter'
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H51 Mn N2 P4 Si'
_chemical_formula_sum            'C25 H51 Mn N2 P4 Si'
_chemical_formula_weight         586.58
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6370(19)
_cell_length_b                   10.491(2)
_cell_length_c                   16.231(3)
_cell_angle_alpha                80.96(3)
_cell_angle_beta                 75.69(3)
_cell_angle_gamma                81.08(3)
_cell_volume                     1558.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16474
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      1.31
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
'X-SHAPE version 2.05 and X-RED32 version 1.10,
STOE & Cie GmbH: Darmstadt, Germany, 2004'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 -6 0.1110
1 4 0 0.0960
0 -1 9 0.0320
-1 -4 0 0.1540
0 1 -9 0.1880
1 3 4 0.0930
6 0 1 0.0630
-6 0 -1 0.0100

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.1541
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15761
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
452 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3883
_reflns_number_total             7085
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      0.816
_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)+(0.0262P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.37736(6) 0.29214(6) 0.78910(3) 0.01504(14) Uani 1 1 d . . . . .
H H 0.412(3) 0.325(3) 0.7076(17) 0.004(7) Uiso 1 1 d . . . . .
P1 P 0.36270(10) 0.09258(10) 0.76728(6) 0.0196(2) Uani 1 1 d . . . . .
P2 P 0.25403(9) 0.22914(10) 0.91801(5) 0.0189(2) Uani 1 1 d . . . . .
P3 P 0.60772(9) 0.24656(10) 0.78862(6) 0.0190(2) Uani 1 1 d . . . . .
P4 P 0.40404(10) 0.47925(10) 0.82500(6) 0.0188(2) Uani 1 1 d . . . . .
Si1 Si 0.19932(10) 0.36737(10) 0.71981(6) 0.0165(2) Uani 1 1 d . . . . .
H1 H 0.048(3) 0.346(3) 0.7551(18) 0.015(8) Uiso 1 1 d . . . . .
N1 N 0.2146(3) 0.6325(3) 0.62031(16) 0.0177(7) Uani 1 1 d . . . . .
N2 N 0.0434(3) 0.6355(3) 0.73315(17) 0.0170(6) Uani 1 1 d . . . . .
C1 C 0.1499(3) 0.5541(4) 0.68885(19) 0.0165(8) Uani 1 1 d . . . . .
C2 C 0.1517(4) 0.7609(4) 0.6213(2) 0.0205(8) Uani 1 1 d . . . . .
C3 C 0.0426(4) 0.7619(4) 0.6932(2) 0.0192(8) Uani 1 1 d . . . . .
C4 C 0.3389(4) 0.5884(4) 0.5546(2) 0.0238(9) Uani 1 1 d . . . . .
H4A H 0.390591 0.511167 0.578042 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.401475 0.655287 0.535620 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.306360 0.569900 0.506878 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.1991(4) 0.8668(4) 0.5519(2) 0.0306(10) Uani 1 1 d . . . . .
H5A H 0.296385 0.879075 0.550523 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.136736 0.946012 0.562680 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.194861 0.843527 0.497755 0.046 Uiso 1 1 calc GR . . . .
C6 C -0.0637(4) 0.8691(4) 0.7276(2) 0.0275(9) Uani 1 1 d . . . . .
H6A H -0.159459 0.846203 0.736482 0.041 Uiso 1 1 calc GR . . . .
H6B H -0.053371 0.946686 0.687513 0.041 Uiso 1 1 calc GR . . . .
H6C H -0.047453 0.884177 0.781069 0.041 Uiso 1 1 calc GR . . . .
C7 C -0.0569(4) 0.5968(4) 0.8128(2) 0.0250(9) Uani 1 1 d . . . . .
H7A H -0.153334 0.611653 0.804035 0.037 Uiso 1 1 calc GR . . . .
H7B H -0.050529 0.647159 0.855992 0.037 Uiso 1 1 calc GR . . . .
H7C H -0.033162 0.506203 0.830992 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.2092(4) 0.3246(4) 0.6064(2) 0.0189(8) Uani 1 1 d . . . . .
C9 C 0.3323(4) 0.2595(4) 0.5576(2) 0.0217(8) Uani 1 1 d . . . . .
H9 H 0.414488 0.237684 0.579558 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3361(4) 0.2266(4) 0.4781(2) 0.0292(10) Uani 1 1 d . . . . .
H10 H 0.419762 0.183337 0.447335 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2148(4) 0.2582(5) 0.4442(2) 0.0364(11) Uani 1 1 d . . . . .
H11 H 0.216594 0.236590 0.390536 0.044 Uiso 1 1 calc R . . . .
C12 C 0.0923(4) 0.3216(4) 0.4905(2) 0.0335(11) Uani 1 1 d . . . . .
H12 H 0.010730 0.343555 0.467917 0.040 Uiso 1 1 calc R . . . .
C13 C 0.0894(4) 0.3531(4) 0.5704(2) 0.0252(9) Uani 1 1 d . . . . .
H13 H 0.004478 0.394630 0.601219 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5058(4) -0.0108(4) 0.7005(2) 0.0299(10) Uani 1 1 d . . . . .
H14A H 0.528828 0.032316 0.642945 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.472431 -0.092326 0.700184 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.590293 -0.026098 0.723569 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.2104(4) 0.0449(4) 0.7335(2) 0.0279(9) Uani 1 1 d . . . . .
H15A H 0.121899 0.092449 0.760641 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.205887 -0.046584 0.749815 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.224324 0.064240 0.672382 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.3393(4) -0.0164(4) 0.8707(2) 0.0242(9) Uani 1 1 d . . . . .
H16A H 0.311578 -0.098673 0.864350 0.029 Uiso 1 1 calc R . . . .
H16B H 0.428165 -0.033046 0.890626 0.029 Uiso 1 1 calc R . . . .
C17 C 0.2198(4) 0.0564(4) 0.9335(2) 0.0255(9) Uani 1 1 d . . . . .
H17A H 0.220081 0.018284 0.991944 0.031 Uiso 1 1 calc R . . . .
H17B H 0.126436 0.050869 0.922763 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3199(4) 0.2289(4) 1.0164(2) 0.0262(9) Uani 1 1 d . . . . .
H18A H 0.412382 0.177410 1.011624 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.252708 0.192744 1.065320 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.328709 0.316421 1.023023 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.0648(4) 0.2972(4) 0.9606(2) 0.0266(9) Uani 1 1 d . . . . .
H19A H 0.062057 0.386317 0.968864 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.026855 0.248041 1.014398 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.007702 0.292622 0.920631 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.7430(4) 0.2222(4) 0.6877(2) 0.0275(9) Uani 1 1 d . . . . .
H20A H 0.727573 0.146561 0.666239 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.838072 0.210331 0.698336 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.733422 0.297011 0.646144 0.041 Uiso 1 1 calc GR . . . .
C21 C 0.6865(4) 0.1125(4) 0.8578(2) 0.0297(10) Uani 1 1 d . . . . .
H21A H 0.647005 0.124658 0.916834 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.789270 0.111975 0.845041 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.664071 0.031183 0.847567 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.6831(4) 0.3821(4) 0.8175(2) 0.0290(9) Uani 1 1 d . . . . .
H22A H 0.758385 0.347550 0.847896 0.035 Uiso 1 1 calc R . . . .
H22B H 0.724617 0.436668 0.766037 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5618(4) 0.4616(4) 0.8740(2) 0.0234(9) Uani 1 1 d . . . . .
H23A H 0.588948 0.546236 0.875855 0.028 Uiso 1 1 calc R . . . .
H23B H 0.539614 0.417257 0.931978 0.028 Uiso 1 1 calc R . . . .
C24 C 0.4549(4) 0.6163(4) 0.7433(2) 0.0326(10) Uani 1 1 d . . . . .
H24A H 0.531473 0.585784 0.697944 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.486888 0.679891 0.768666 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.372996 0.655027 0.720593 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.2737(4) 0.5760(4) 0.9022(2) 0.0316(10) Uani 1 1 d . . . . .
H25A H 0.187629 0.604825 0.881430 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.315446 0.650057 0.908794 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.250172 0.523387 0.956585 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H 1.29(3) . ?
Mn1 P1 2.2086(14) . ?
Mn1 P2 2.1926(13) . ?
Mn1 P3 2.1956(11) . ?
Mn1 P4 2.2020(14) . ?
Mn1 Si1 2.2554(12) . ?
P1 C14 1.849(4) . ?
P1 C15 1.849(4) . ?
P1 C16 1.862(4) . ?
P2 C17 1.859(4) . ?
P2 C18 1.858(4) . ?
P2 C19 1.855(3) . ?
P3 C20 1.849(3) . ?
P3 C21 1.847(4) . ?
P3 C22 1.862(4) . ?
P4 C23 1.856(3) . ?
P4 C24 1.834(4) . ?
P4 C25 1.845(4) . ?
Si1 H1 1.47(3) . ?
Si1 C1 1.959(4) . ?
Si1 C8 1.939(3) . ?
N1 C1 1.353(4) . ?
N1 C2 1.389(5) . ?
N1 C4 1.463(4) . ?
N2 C1 1.362(4) . ?
N2 C3 1.382(5) . ?
N2 C7 1.452(4) . ?
C2 C3 1.364(5) . ?
C2 C5 1.491(5) . ?
C3 C6 1.478(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.398(5) . ?
C8 C13 1.392(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.530(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
P1 Mn1 H 89.7(14) . . ?
P1 Mn1 Si1 89.50(5) . . ?
P2 Mn1 H 161.7(13) . . ?
P2 Mn1 P1 82.99(5) . . ?
P2 Mn1 P3 107.96(5) . . ?
P2 Mn1 P4 92.67(5) . . ?
P2 Mn1 Si1 101.50(4) . . ?
P3 Mn1 H 89.0(12) . . ?
P3 Mn1 P1 92.18(5) . . ?
P3 Mn1 P4 83.38(5) . . ?
P3 Mn1 Si1 150.48(4) . . ?
P4 Mn1 H 96.2(14) . . ?
P4 Mn1 P1 172.57(4) . . ?
P4 Mn1 Si1 97.30(5) . . ?
Si1 Mn1 H 61.5(12) . . ?
C14 P1 Mn1 125.48(15) . . ?
C14 P1 C16 99.32(17) . . ?
C15 P1 Mn1 124.14(14) . . ?
C15 P1 C14 96.06(19) . . ?
C15 P1 C16 95.90(18) . . ?
C16 P1 Mn1 109.92(13) . . ?
C17 P2 Mn1 113.38(11) . . ?
C18 P2 Mn1 122.96(13) . . ?
C18 P2 C17 98.76(18) . . ?
C19 P2 Mn1 122.98(13) . . ?
C19 P2 C17 96.36(18) . . ?
C19 P2 C18 96.94(16) . . ?
C20 P3 Mn1 120.58(13) . . ?
C20 P3 C22 97.58(18) . . ?
C21 P3 Mn1 125.26(13) . . ?
C21 P3 C20 97.31(17) . . ?
C21 P3 C22 97.97(19) . . ?
C22 P3 Mn1 112.78(12) . . ?
C23 P4 Mn1 110.72(13) . . ?
C24 P4 Mn1 121.19(14) . . ?
C24 P4 C23 97.33(19) . . ?
C24 P4 C25 96.5(2) . . ?
C25 P4 Mn1 126.83(15) . . ?
C25 P4 C23 98.57(17) . . ?
Mn1 Si1 H1 123.7(12) . . ?
C1 Si1 Mn1 121.15(11) . . ?
C1 Si1 H1 92.9(13) . . ?
C8 Si1 Mn1 121.56(11) . . ?
C8 Si1 H1 95.9(12) . . ?
C8 Si1 C1 93.99(15) . . ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C4 124.1(3) . . ?
C2 N1 C4 123.9(3) . . ?
C1 N2 C3 111.4(3) . . ?
C1 N2 C7 125.2(3) . . ?
C3 N2 C7 123.4(3) . . ?
N1 C1 Si1 128.5(2) . . ?
N1 C1 N2 104.1(3) . . ?
N2 C1 Si1 127.4(3) . . ?
N1 C2 C5 123.0(3) . . ?
C3 C2 N1 105.8(3) . . ?
C3 C2 C5 131.1(3) . . ?
N2 C3 C6 122.3(3) . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 C6 131.0(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si1 123.1(2) . . ?
C13 C8 Si1 120.8(3) . . ?
C13 C8 C9 116.0(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 118.9 . . ?
C12 C13 C8 122.1(3) . . ?
C12 C13 H13 118.9 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 110.6 . . ?
P1 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 P1 105.5(2) . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
P2 C17 H17A 110.1 . . ?
P2 C17 H17B 110.1 . . ?
C16 C17 P2 108.0(3) . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19A 109.5 . . ?
P2 C19 H19B 109.5 . . ?
P2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 H22A 110.0 . . ?
P3 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 P3 108.5(3) . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
P4 C23 H23A 110.5 . . ?
P4 C23 H23B 110.5 . . ?
C22 C23 P4 106.0(2) . . ?
C22 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
P4 C24 H24A 109.5 . . ?
P4 C24 H24B 109.5 . . ?
P4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P4 C25 H25A 109.5 . . ?
P4 C25 H25B 109.5 . . ?
P4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSiPh_NHC_iPr
_database_code_depnum_ccdc_archive 'CCDC 1946407'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-2-8
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H55 Mn N2 P4 Si'
_chemical_formula_sum            'C27 H55 Mn N2 P4 Si'
_chemical_formula_weight         614.64
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   30.089(3)
_cell_length_b                   12.8432(11)
_cell_length_c                   17.3407(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6701.0(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.842
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;   
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0664 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         1.354
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4578
_reflns_number_total             6872
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     898
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.164
_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)+(0.0535P)²+41.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2289
_refine_special_details          ?
_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
2. Shared sites
{P3, P3B}
{P4, P4B}
3. Restrained distances
 P4B-Mn1 \\sim Mn1-P4 \\sim Mn1-P2A
 with sigma of 0.005
 P1A-Mn1 \\sim P1B-Mn1 \\sim P1-Mn1
 with sigma of 0.005
 P2-Mn1 \\sim P2B-Mn1 \\sim P3A-Mn1
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(P2A) = Uanis(P4)
Uanis(C22A) = Uanis(C21)
Uanis(C16A) = Uanis(C18)
Uanis(C16) = Uanis(C18A)
Uanis(C26) = Uanis(C21A)
Uanis(C20A) = Uanis(C27)
Uanis(C26A) = Uanis(C23)
Uanis(C25A) = Uanis(C22)
Uanis(C23A) = Uanis(C20)
Uanis(C17A) = Uanis(C17)
Uanis(P1) = Uanis(P1A)
Uanis(P3A) = Uanis(P2)
Uanis(C26B) = Uanis(C27)
Uanis(C27B) = Uanis(C21A)
Uanis(P4B) = Uanis(P2A)
Uanis(C25B) = Uanis(C25)
Uanis(C24B) = Uanis(C24)
Uanis(C23B) = Uanis(C22)
Uanis(C22B) = Uanis(C26A)
Uanis(C20) = Uanis(C21B)
Uanis(C20B) = Uanis(C21)
Uanis(P2) = Uanis(P2B)
Uanis(C19B) = Uanis(C19)
Uanis(C18) = Uanis(C18B)
Uanis(C17B) = Uanis(C16)
Uanis(C16B) = Uanis(C17)
Uanis(P1) = Uanis(P1B)
Uanis(P3B) = Uanis(P3) = Uanis(P4A)
Uanis(P3B) = Uanis(P1A)
Uanis(C22) = Uanis(C19)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{P1A, P2A, C16A, C17A, C18A, C19A, C20A, C21A} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1, P2, C16, C17, C18, C19, C20, C21}
{P1A, P2A, C17A, C16A, C18A, C19A, C20A, C21A} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C22, C23, C24, C25, C26, C27}
{P1A, P2A, C17A, C16A, C18A, C19A, C20A, C21A} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C22A, C23A, C24A, C25A, C26A, C27A}
{P1A, P2A, C16A, C17A, C18A, C19A, C21A, C20A} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1B, P2B, C16B, C17B, C18B, C19B, C20B, C21B}
{P1A, P2A, C17A, C16A, C18A, C19A, C21A, C20A} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3B, P4B, C22B, C23B, C24B, C25B, C26B, C27B}
7. Others
 1*[Sof(P1)+Sof(P2)+Sof(C16)+Sof(H16A)+Sof(H16B)+Sof(H16C)+Sof(C17)+Sof(H17B)+
 Sof(H17C)+Sof(H17A)+Sof(C18)+Sof(H18B)+Sof(H18A)+Sof(C19)+Sof(H19A)+Sof(H19B)+
 Sof(C20)+Sof(H20A)+Sof(H20B)+Sof(H20C)+Sof(C21)+Sof(H21C)+Sof(H21A)+Sof(H21B)+
 Sof(P3)+Sof(P4)+Sof(C22)+Sof(H22A)+Sof(H22B)+Sof(H22C)+Sof(C23)+Sof(H23A)+
 Sof(H23B)+Sof(H23C)+Sof(C24)+Sof(H24B)+Sof(H24A)+Sof(C25)+Sof(H25A)+Sof(H25B)+
 Sof(C26)+Sof(H26A)+Sof(H26B)+Sof(H26C)+Sof(C27)+Sof(H27A)+Sof(H27B)+Sof(H27C)]+
 1*[Sof(P1A)+Sof(P2A)+Sof(P3A)+Sof(P4A)+Sof(C22A)+Sof(H22F)+Sof(H22E)+Sof(H22D)+
 Sof(C23A)+Sof(H23D)+Sof(H23E)+Sof(H23F)+Sof(C24A)+Sof(H24C)+Sof(H24D)+
 Sof(C25A)+Sof(H25D)+Sof(H25C)+Sof(C26A)+Sof(H26D)+Sof(H26E)+Sof(H26F)+
 Sof(C27A)+Sof(H27F)+Sof(H27D)+Sof(H27E)+Sof(C16A)+Sof(H16D)+Sof(H16E)+
 Sof(H16F)+Sof(C17A)+Sof(H17E)+Sof(H17D)+Sof(H17F)+Sof(C18A)+Sof(H18C)+
 Sof(H18D)+Sof(C19A)+Sof(H19C)+Sof(H19D)+Sof(C20A)+Sof(H20D)+Sof(H20E)+
 Sof(H20F)+Sof(C21A)+Sof(H21F)+Sof(H21D)+Sof(H21E)]+1*[Sof(P1B)+Sof(P2B)+
 Sof(C16B)+Sof(H16H)+Sof(H16G)+Sof(H16I)+Sof(C17B)+Sof(H17G)+Sof(H17H)+
 Sof(H17I)+Sof(C18B)+Sof(H18E)+Sof(H18F)+Sof(C19B)+Sof(H19E)+Sof(H19F)+
 Sof(C20B)+Sof(H20G)+Sof(H20H)+Sof(H20I)+Sof(C21B)+Sof(H21G)+Sof(H21H)+
 Sof(H21I)+Sof(P3B)+Sof(P4B)+Sof(C22B)+Sof(H22G)+Sof(H22H)+Sof(H22I)+Sof(C23B)+
 Sof(H23G)+Sof(H23H)+Sof(H23I)+Sof(C24B)+Sof(H24E)+Sof(H24F)+Sof(C25B)+
 Sof(H25E)+Sof(H25F)+Sof(C26B)+Sof(H26G)+Sof(H26H)+Sof(H26I)+Sof(C27B)+
 Sof(H27I)+Sof(H27G)+Sof(H27H)]=1 with esd of 0
 Sof(P1)=Sof(P2)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17B)=
 Sof(H17C)=Sof(H17A)=Sof(C18)=Sof(H18B)=Sof(H18A)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21C)=Sof(H21A)=Sof(H21B)=
 Sof(P3)=Sof(P4)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24B)=Sof(H24A)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 FVAR(1)
 Sof(P1A)=Sof(P2A)=Sof(P3A)=Sof(P4A)=Sof(C22A)=Sof(H22F)=Sof(H22E)=Sof(H22D)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C25A)=Sof(H25D)=Sof(H25C)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27A)=Sof(H27F)=Sof(H27D)=Sof(H27E)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17E)=Sof(H17D)=Sof(H17F)=Sof(C18A)=Sof(H18C)=
 Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21F)=Sof(H21D)=Sof(H21E)=FVAR(2)
 Sof(P1B)=Sof(P2B)=Sof(C16B)=Sof(H16H)=Sof(H16G)=Sof(H16I)=Sof(C17B)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=Sof(C18B)=Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19E)=
 Sof(H19F)=Sof(C20B)=Sof(H20G)=Sof(H20H)=Sof(H20I)=Sof(C21B)=Sof(H21G)=
 Sof(H21H)=Sof(H21I)=Sof(P3B)=Sof(P4B)=Sof(C22B)=Sof(H22G)=Sof(H22H)=Sof(H22I)=
 Sof(C23B)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C24B)=Sof(H24E)=Sof(H24F)=
 Sof(C25B)=Sof(H25E)=Sof(H25F)=Sof(C26B)=Sof(H26G)=Sof(H26H)=Sof(H26I)=
 Sof(C27B)=Sof(H27I)=Sof(H27G)=Sof(H27H)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C7(H7)
8.b Secondary CH2 refined with riding coordinates:
 C18(H18B,H18A), C19(H19A,H19B), C24(H24B,H24A), C25(H25A,H25B), C24A(H24C,
 H24D), C25A(H25D,H25C), C18A(H18C,H18D), C19A(H19C,H19D), C18B(H18E,H18F),
 C19B(H19E,H19F), C24B(H24E,H24F), C25B(H25E,H25F)
8.c Me refined with riding coordinates:
 C27B(H27I,H27G,H27H)
8.d Aromatic/amide H refined with riding coordinates:
 C2(H1A), C3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
8.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,
 H16B,H16C), C17(H17B,H17C,H17A), C20(H20A,H20B,H20C), C21(H21C,H21A,H21B),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C22A(H22F,H22E,H22D), C23A(H23D,H23E,H23F), C26A(H26D,H26E,H26F),
 C27A(H27F,H27D,H27E), C16A(H16D,H16E,H16F), C17A(H17E,H17D,H17F), C20A(H20D,
 H20E,H20F), C21A(H21F,H21D,H21E), C16B(H16H,H16G,H16I), C17B(H17G,H17H,H17I),
 C20B(H20G,H20H,H20I), C21B(H21G,H21H,H21I), C22B(H22G,H22H,H22I), C23B(H23G,
 H23H,H23I), C26B(H26G,H26H,H26I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61435(3) 0.40057(7) 0.71839(5) 0.0246(2) Uani 1 1 d D U . . .
H1 H 0.652(2) 0.391(6) 0.655(4) 0.06(2) Uiso 1 1 d . . . . .
Si1 Si 0.61614(5) 0.57547(13) 0.69218(10) 0.0243(4) Uani 1 1 d . U . . .
H2 H 0.5737(19) 0.627(5) 0.668(3) 0.029(17) Uiso 1 1 d . . . . .
N1 N 0.63417(16) 0.7176(4) 0.5574(3) 0.0262(11) Uani 1 1 d . U . . .
N2 N 0.68620(16) 0.6046(4) 0.5665(3) 0.0303(11) Uani 1 1 d . U . . .
C1 C 0.64731(18) 0.6352(5) 0.6001(3) 0.0248(12) Uani 1 1 d . U . . .
C2 C 0.6636(2) 0.7373(6) 0.4985(4) 0.0344(15) Uani 1 1 d . U . . .
H1A H 0.661368 0.789803 0.461800 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6959(2) 0.6666(6) 0.5041(4) 0.0365(16) Uani 1 1 d . U . . .
H3 H 0.720458 0.660441 0.471826 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5951(2) 0.7859(5) 0.5725(4) 0.0290(13) Uani 1 1 d . U . . .
H4 H 0.581(2) 0.757(5) 0.614(4) 0.028(17) Uiso 1 1 d . . . . .
C5 C 0.6104(2) 0.8925(5) 0.5987(4) 0.0365(15) Uani 1 1 d . U . . .
H5A H 0.629859 0.885194 0.642258 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.585072 0.933564 0.613092 0.055 Uiso 1 1 calc GR . . . .
H5C H 0.625986 0.926234 0.557382 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.5658(2) 0.7887(6) 0.5007(4) 0.0412(17) Uani 1 1 d . U . . .
H6A H 0.582057 0.819062 0.458734 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.539758 0.829714 0.510925 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.557074 0.719112 0.487261 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.7163(2) 0.5203(6) 0.5932(4) 0.0384(16) Uani 1 1 d . U . . .
H7 H 0.704241 0.491567 0.641148 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7617(2) 0.5673(7) 0.6106(5) 0.051(2) Uani 1 1 d . U . . .
H8A H 0.775167 0.590768 0.563531 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.780314 0.515674 0.634241 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.758223 0.625241 0.645119 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.7186(3) 0.4335(7) 0.5344(5) 0.056(2) Uani 1 1 d . U . . .
H9A H 0.689827 0.402293 0.528850 0.085 Uiso 1 1 calc GR . . . .
H9B H 0.739532 0.381860 0.551334 0.085 Uiso 1 1 calc GR . . . .
H9C H 0.728044 0.461284 0.485644 0.085 Uiso 1 1 calc GR . . . .
C10 C 0.63404(19) 0.6970(5) 0.7526(3) 0.0213(12) Uani 1 1 d . U . . .
C11 C 0.60268(19) 0.7604(5) 0.7893(3) 0.0268(13) Uani 1 1 d . U . . .
H11 H 0.573090 0.739460 0.789816 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6142(2) 0.8536(5) 0.8252(4) 0.0319(14) Uani 1 1 d . U . . .
H12 H 0.592427 0.894637 0.848197 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6584(2) 0.8846(5) 0.8263(4) 0.0336(14) Uani 1 1 d . U . . .
H13 H 0.666423 0.947206 0.849407 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6903(2) 0.8225(5) 0.7929(4) 0.0339(15) Uani 1 1 d . U . . .
H14 H 0.720057 0.841878 0.795077 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6782(2) 0.7321(5) 0.7566(4) 0.0312(14) Uani 1 1 d . U . . .
H15 H 0.700285 0.692123 0.733541 0.037 Uiso 1 1 calc R . . . .
P1 P 0.5757(2) 0.3615(7) 0.6149(3) 0.0251(6) Uani 0.231(3) 1 d D U P A 1
P2 P 0.55013(16) 0.4111(12) 0.7768(4) 0.0273(8) Uani 0.231(3) 1 d D U P A 1
C16 C 0.5803(7) 0.2401(14) 0.5633(16) 0.052(3) Uani 0.231(3) 1 d D U P A 1
H16A H 0.610172 0.231739 0.544906 0.079 Uiso 0.231(3) 1 calc GR . P A 1
H16B H 0.560175 0.240475 0.520303 0.079 Uiso 0.231(3) 1 calc GR . P A 1
H16C H 0.572951 0.183568 0.597147 0.079 Uiso 0.231(3) 1 calc GR . P A 1
C17 C 0.5710(7) 0.451(2) 0.5318(13) 0.038(3) Uani 0.231(3) 1 d D U P A 1
H17B H 0.543170 0.439979 0.506124 0.057 Uiso 0.231(3) 1 calc GR . P A 1
H17C H 0.594965 0.438416 0.496405 0.057 Uiso 0.231(3) 1 calc GR . P A 1
H17A H 0.572538 0.521894 0.549660 0.057 Uiso 0.231(3) 1 calc GR . P A 1
C18 C 0.5143(3) 0.3538(16) 0.6386(8) 0.042(3) Uani 0.231(3) 1 d D U P A 1
H18B H 0.496730 0.371951 0.593711 0.051 Uiso 0.231(3) 1 calc R . P A 1
H18A H 0.506535 0.283642 0.654307 0.051 Uiso 0.231(3) 1 calc R . P A 1
C19 C 0.5051(4) 0.4301(15) 0.7041(7) 0.037(2) Uani 0.231(3) 1 d D U P A 1
H19A H 0.476276 0.416142 0.727008 0.045 Uiso 0.231(3) 1 calc R . P A 1
H19B H 0.505286 0.501096 0.685026 0.045 Uiso 0.231(3) 1 calc R . P A 1
C20 C 0.5362(10) 0.5212(19) 0.8460(13) 0.033(2) Uani 0.231(3) 1 d D U P A 1
H20A H 0.540920 0.498375 0.898067 0.050 Uiso 0.231(3) 1 calc GR . P A 1
H20B H 0.505603 0.540874 0.839528 0.050 Uiso 0.231(3) 1 calc GR . P A 1
H20C H 0.554899 0.579986 0.835369 0.050 Uiso 0.231(3) 1 calc GR . P A 1
C21 C 0.5236(9) 0.308(2) 0.8316(15) 0.053(3) Uani 0.231(3) 1 d D U P A 1
H21C H 0.536027 0.305670 0.882539 0.080 Uiso 0.231(3) 1 calc GR . P A 1
H21A H 0.528407 0.242531 0.806307 0.080 Uiso 0.231(3) 1 calc GR . P A 1
H21B H 0.492245 0.321442 0.834946 0.080 Uiso 0.231(3) 1 calc GR . P A 1
P3 P 0.66115(16) 0.4225(4) 0.8195(3) 0.0251(6) Uani 0.231(3) 1 d D U P A 1
P4 P 0.62882(13) 0.2323(2) 0.7393(2) 0.0414(7) Uani 0.231(3) 1 d D U P A 1
C22 C 0.6490(13) 0.5067(14) 0.9034(8) 0.037(2) Uani 0.231(3) 1 d D U P A 1
H22A H 0.646783 0.577791 0.886764 0.056 Uiso 0.231(3) 1 calc GR . P A 1
H22B H 0.672541 0.500428 0.940544 0.056 Uiso 0.231(3) 1 calc GR . P A 1
H22C H 0.621462 0.485590 0.926507 0.056 Uiso 0.231(3) 1 calc GR . P A 1
C23 C 0.7195(4) 0.451(2) 0.808(2) 0.042(2) Uani 0.231(3) 1 d D U P A 1
H23A H 0.734597 0.389558 0.790047 0.063 Uiso 0.231(3) 1 calc GR . P A 1
H23B H 0.731701 0.471086 0.857140 0.063 Uiso 0.231(3) 1 calc GR . P A 1
H23C H 0.723202 0.506088 0.771798 0.063 Uiso 0.231(3) 1 calc GR . P A 1
C24 C 0.6669(8) 0.2953(8) 0.8741(7) 0.048(6) Uani 0.231(3) 1 d D U P A 1
H24B H 0.692804 0.297593 0.907430 0.057 Uiso 0.231(3) 1 calc R . P A 1
H24A H 0.640843 0.283409 0.905841 0.057 Uiso 0.231(3) 1 calc R . P A 1
C25 C 0.6718(6) 0.2083(8) 0.8148(10) 0.056(5) Uani 0.231(3) 1 d D U P A 1
H25A H 0.667196 0.140960 0.838888 0.067 Uiso 0.231(3) 1 calc R . P A 1
H25B H 0.701343 0.209469 0.792281 0.067 Uiso 0.231(3) 1 calc R . P A 1
C26 C 0.6576(9) 0.171(3) 0.6529(10) 0.081(4) Uani 0.231(3) 1 d D U P A 1
H26A H 0.637062 0.166765 0.610585 0.122 Uiso 0.231(3) 1 calc GR . P A 1
H26B H 0.667652 0.102498 0.666174 0.122 Uiso 0.231(3) 1 calc GR . P A 1
H26C H 0.682564 0.213158 0.638133 0.122 Uiso 0.231(3) 1 calc GR . P A 1
C27 C 0.5933(9) 0.122(2) 0.7618(19) 0.053(3) Uani 0.231(3) 1 d D U P A 1
H27A H 0.581062 0.130755 0.812523 0.080 Uiso 0.231(3) 1 calc GR . P A 1
H27B H 0.610386 0.059211 0.759833 0.080 Uiso 0.231(3) 1 calc GR . P A 1
H27C H 0.569571 0.118538 0.724810 0.080 Uiso 0.231(3) 1 calc GR . P A 1
P1A P 0.56612(12) 0.4028(3) 0.6206(2) 0.0251(6) Uani 0.507(2) 1 d D U P A 2
P2A P 0.62125(12) 0.2346(2) 0.6908(2) 0.0414(7) Uani 0.507(2) 1 d D U P A 2
P3A P 0.56304(9) 0.4152(5) 0.80761(19) 0.0273(8) Uani 0.507(2) 1 d D U P A 2
P4A P 0.66179(14) 0.4012(4) 0.8097(3) 0.0251(6) Uani 0.507(2) 1 d D U P A 2
C22A C 0.5235(5) 0.3102(12) 0.8328(9) 0.053(3) Uani 0.507(2) 1 d D U P A 2
H22F H 0.539621 0.251484 0.852729 0.080 Uiso 0.507(2) 1 calc GR . P A 2
H22E H 0.507361 0.289577 0.787586 0.080 Uiso 0.507(2) 1 calc GR . P A 2
H22D H 0.503108 0.334910 0.871200 0.080 Uiso 0.507(2) 1 calc GR . P A 2
C23A C 0.5263(5) 0.5254(11) 0.8168(9) 0.033(2) Uani 0.507(2) 1 d D U P A 2
H23D H 0.542850 0.584895 0.834029 0.050 Uiso 0.507(2) 1 calc GR . P A 2
H23E H 0.503409 0.509664 0.853646 0.050 Uiso 0.507(2) 1 calc GR . P A 2
H23F H 0.512981 0.540300 0.767726 0.050 Uiso 0.507(2) 1 calc GR . P A 2
C24A C 0.5909(3) 0.4259(10) 0.9055(5) 0.050(4) Uani 0.507(2) 1 d D U P A 2
H24C H 0.573496 0.470251 0.939278 0.060 Uiso 0.507(2) 1 calc R . P A 2
H24D H 0.593303 0.357643 0.929054 0.060 Uiso 0.507(2) 1 calc R . P A 2
C25A C 0.6370(3) 0.4725(10) 0.8930(6) 0.037(2) Uani 0.507(2) 1 d D U P A 2
H25D H 0.655139 0.463502 0.938786 0.045 Uiso 0.507(2) 1 calc R . P A 2
H25C H 0.634794 0.546270 0.881724 0.045 Uiso 0.507(2) 1 calc R . P A 2
C26A C 0.7187(4) 0.4654(11) 0.8065(9) 0.042(2) Uani 0.507(2) 1 d D U P A 2
H26D H 0.736984 0.430529 0.769189 0.063 Uiso 0.507(2) 1 calc GR . P A 2
H26E H 0.732379 0.460772 0.856409 0.063 Uiso 0.507(2) 1 calc GR . P A 2
H26F H 0.715481 0.537230 0.792327 0.063 Uiso 0.507(2) 1 calc GR . P A 2
C27A C 0.6789(5) 0.2854(10) 0.8620(9) 0.051(5) Uani 0.507(2) 1 d D U P A 2
H27F H 0.687010 0.231934 0.825959 0.076 Uiso 0.507(2) 1 calc GR . P A 2
H27D H 0.654722 0.261392 0.893474 0.076 Uiso 0.507(2) 1 calc GR . P A 2
H27E H 0.703897 0.301718 0.894099 0.076 Uiso 0.507(2) 1 calc GR . P A 2
C16A C 0.5104(3) 0.4540(9) 0.6235(8) 0.042(3) Uani 0.507(2) 1 d D U P A 2
H16D H 0.495080 0.426454 0.667560 0.064 Uiso 0.507(2) 1 calc GR . P A 2
H16E H 0.494858 0.434261 0.577342 0.064 Uiso 0.507(2) 1 calc GR . P A 2
H16F H 0.511477 0.528548 0.626990 0.064 Uiso 0.507(2) 1 calc GR . P A 2
C17A C 0.5826(5) 0.4485(13) 0.5235(6) 0.038(3) Uani 0.507(2) 1 d D U P A 2
H17E H 0.560850 0.426663 0.486455 0.057 Uiso 0.507(2) 1 calc GR . P A 2
H17D H 0.611016 0.419397 0.510270 0.057 Uiso 0.507(2) 1 calc GR . P A 2
H17F H 0.584608 0.523087 0.523515 0.057 Uiso 0.507(2) 1 calc GR . P A 2
C18A C 0.5516(4) 0.2642(7) 0.5926(7) 0.052(3) Uani 0.507(2) 1 d D U P A 2
H18C H 0.529352 0.236360 0.627349 0.063 Uiso 0.507(2) 1 calc R . P A 2
H18D H 0.539870 0.262337 0.540525 0.063 Uiso 0.507(2) 1 calc R . P A 2
C19A C 0.5941(4) 0.1997(7) 0.5975(6) 0.060(4) Uani 0.507(2) 1 d D U P A 2
H19C H 0.613658 0.215748 0.554602 0.072 Uiso 0.507(2) 1 calc R . P A 2
H19D H 0.587220 0.125916 0.596149 0.072 Uiso 0.507(2) 1 calc R . P A 2
C20A C 0.5977(6) 0.1274(13) 0.7546(9) 0.053(3) Uani 0.507(2) 1 d D U P A 2
H20D H 0.605245 0.141176 0.807405 0.080 Uiso 0.507(2) 1 calc GR . P A 2
H20E H 0.609998 0.061619 0.739339 0.080 Uiso 0.507(2) 1 calc GR . P A 2
H20F H 0.565953 0.125452 0.749189 0.080 Uiso 0.507(2) 1 calc GR . P A 2
C21A C 0.6745(4) 0.1730(16) 0.6724(9) 0.081(4) Uani 0.507(2) 1 d D U P A 2
H21F H 0.690058 0.163643 0.720176 0.122 Uiso 0.507(2) 1 calc GR . P A 2
H21D H 0.691765 0.216336 0.638684 0.122 Uiso 0.507(2) 1 calc GR . P A 2
H21E H 0.669749 0.106501 0.648483 0.122 Uiso 0.507(2) 1 calc GR . P A 2
P1B P 0.5703(2) 0.3789(7) 0.6177(3) 0.0251(6) Uani 0.261(3) 1 d D U P A 3
P2B P 0.55281(15) 0.4129(10) 0.7850(3) 0.0273(8) Uani 0.261(3) 1 d D U P A 3
C16B C 0.5749(7) 0.463(2) 0.5348(13) 0.038(3) Uani 0.261(3) 1 d D U P A 3
H16H H 0.556420 0.436808 0.494076 0.057 Uiso 0.261(3) 1 calc GR . P A 3
H16G H 0.605275 0.464601 0.517808 0.057 Uiso 0.261(3) 1 calc GR . P A 3
H16I H 0.565567 0.531918 0.548471 0.057 Uiso 0.261(3) 1 calc GR . P A 3
C17B C 0.5577(7) 0.2549(15) 0.5679(17) 0.052(3) Uani 0.261(3) 1 d D U P A 3
H17G H 0.582361 0.235933 0.535634 0.079 Uiso 0.261(3) 1 calc GR . P A 3
H17H H 0.531590 0.263308 0.536712 0.079 Uiso 0.261(3) 1 calc GR . P A 3
H17I H 0.552711 0.201238 0.605389 0.079 Uiso 0.261(3) 1 calc GR . P A 3
C18B C 0.5111(3) 0.4130(14) 0.6456(7) 0.042(3) Uani 0.261(3) 1 d D U P A 3
H18E H 0.506785 0.487845 0.643646 0.051 Uiso 0.261(3) 1 calc R . P A 3
H18F H 0.490293 0.380680 0.610129 0.051 Uiso 0.261(3) 1 calc R . P A 3
C19B C 0.5033(3) 0.3730(14) 0.7273(7) 0.037(2) Uani 0.261(3) 1 d D U P A 3
H19E H 0.500259 0.297794 0.727258 0.045 Uiso 0.261(3) 1 calc R . P A 3
H19F H 0.476454 0.403157 0.748757 0.045 Uiso 0.261(3) 1 calc R . P A 3
C20B C 0.5406(8) 0.3367(19) 0.8707(9) 0.053(3) Uani 0.261(3) 1 d D U P A 3
H20G H 0.551969 0.267418 0.864260 0.080 Uiso 0.261(3) 1 calc GR . P A 3
H20H H 0.509053 0.333968 0.878350 0.080 Uiso 0.261(3) 1 calc GR . P A 3
H20I H 0.554421 0.368582 0.914668 0.080 Uiso 0.261(3) 1 calc GR . P A 3
C21B C 0.5320(8) 0.5425(14) 0.8241(15) 0.033(2) Uani 0.261(3) 1 d D U P A 3
H21G H 0.554426 0.572869 0.856447 0.050 Uiso 0.261(3) 1 calc GR . P A 3
H21H H 0.505458 0.531355 0.853575 0.050 Uiso 0.261(3) 1 calc GR . P A 3
H21I H 0.525736 0.588561 0.781883 0.050 Uiso 0.261(3) 1 calc GR . P A 3
P3B P 0.66115(16) 0.4225(4) 0.8195(3) 0.0251(6) Uani 0.261(3) 1 d D U P A 3
P4B P 0.62882(13) 0.2323(2) 0.7393(2) 0.0414(7) Uani 0.261(3) 1 d D U P A 3
C22B C 0.7156(5) 0.482(2) 0.796(2) 0.042(2) Uani 0.261(3) 1 d D U P A 3
H22G H 0.730231 0.440735 0.757520 0.063 Uiso 0.261(3) 1 calc GR . P A 3
H22H H 0.733587 0.484239 0.841786 0.063 Uiso 0.261(3) 1 calc GR . P A 3
H22I H 0.711079 0.551149 0.777042 0.063 Uiso 0.261(3) 1 calc GR . P A 3
C23B C 0.6511(11) 0.4844(18) 0.9110(8) 0.037(2) Uani 0.261(3) 1 d D U P A 3
H23G H 0.635541 0.548770 0.902951 0.056 Uiso 0.261(3) 1 calc GR . P A 3
H23H H 0.678943 0.498170 0.936074 0.056 Uiso 0.261(3) 1 calc GR . P A 3
H23I H 0.633455 0.439364 0.942875 0.056 Uiso 0.261(3) 1 calc GR . P A 3
C24B C 0.6830(6) 0.2937(8) 0.8571(10) 0.048(6) Uani 0.261(3) 1 d D U P A 3
H24E H 0.710833 0.276418 0.831844 0.057 Uiso 0.261(3) 1 calc R . P A 3
H24F H 0.688366 0.298287 0.912193 0.057 Uiso 0.261(3) 1 calc R . P A 3
C25B C 0.6483(6) 0.2104(8) 0.8403(6) 0.056(5) Uani 0.261(3) 1 d D U P A 3
H25E H 0.623591 0.216322 0.876034 0.067 Uiso 0.261(3) 1 calc R . P A 3
H25F H 0.661147 0.141555 0.845370 0.067 Uiso 0.261(3) 1 calc R . P A 3
C26B C 0.5853(8) 0.134(2) 0.7387(12) 0.053(3) Uani 0.261(3) 1 d D U P A 3
H26G H 0.567579 0.141144 0.784465 0.080 Uiso 0.261(3) 1 calc GR . P A 3
H26H H 0.598436 0.066388 0.737128 0.080 Uiso 0.261(3) 1 calc GR . P A 3
H26I H 0.566822 0.144094 0.694097 0.080 Uiso 0.261(3) 1 calc GR . P A 3
C27B C 0.6718(8) 0.152(2) 0.6850(12) 0.081(4) Uani 0.261(3) 1 d D U P A 3
H27I H 0.698563 0.192560 0.679167 0.122 Uiso 0.261(3) 1 calc R . P A 3
H27G H 0.678247 0.090072 0.713350 0.122 Uiso 0.261(3) 1 calc R . P A 3
H27H H 0.660427 0.134533 0.635040 0.122 Uiso 0.261(3) 1 calc R . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1 1.58(7) . ?
Mn1 Si1 2.292(2) . ?
Mn1 P1 2.197(4) . ?
Mn1 P2 2.186(4) . ?
Mn1 P3 2.266(5) . ?
Mn1 P4 2.234(3) . ?
Mn1 P1A 2.232(3) . ?
Mn1 P2A 2.195(3) . ?
Mn1 P3A 2.194(3) . ?
Mn1 P4A 2.132(5) . ?
Mn1 P1B 2.210(4) . ?
Mn1 P2B 2.189(4) . ?
Mn1 P3B 2.266(5) . ?
Mn1 P4B 2.234(3) . ?
Si1 H2 1.50(6) . ?
Si1 C1 2.004(6) . ?
Si1 C10 1.956(6) . ?
N1 C1 1.351(8) . ?
N1 C2 1.375(8) . ?
N1 C4 1.490(8) . ?
N2 C1 1.365(7) . ?
N2 C3 1.375(8) . ?
N2 C7 1.486(9) . ?
C2 H1A 0.9300 . ?
C2 C3 1.334(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.92(6) . ?
C4 C5 1.514(9) . ?
C4 C6 1.527(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.524(9) . ?
C7 C9 1.512(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.399(8) . ?
C10 C15 1.406(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(9) . ?
C15 H15 0.9300 . ?
P1 C16 1.802(9) . ?
P1 C17 1.851(9) . ?
P1 C18 1.896(8) . ?
P2 C19 1.867(8) . ?
P2 C20 1.902(9) . ?
P2 C21 1.815(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17A 0.9600 . ?
C18 H18B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 C19 1.525(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
P3 C22 1.850(9) . ?
P3 C23 1.802(9) . ?
P3 C24 1.896(8) . ?
P4 C25 1.867(8) . ?
P4 C26 1.902(9) . ?
P4 C27 1.815(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 C25 1.526(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
P1A C16A 1.803(9) . ?
P1A C17A 1.851(9) . ?
P1A C18A 1.896(8) . ?
P2A C19A 1.867(8) . ?
P2A C20A 1.902(9) . ?
P2A C21A 1.814(9) . ?
P3A C22A 1.851(9) . ?
P3A C23A 1.803(9) . ?
P3A C24A 1.897(8) . ?
P4A C25A 1.867(8) . ?
P4A C26A 1.901(9) . ?
P4A C27A 1.816(9) . ?
C22A H22F 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22D 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.527(11) . ?
C25A H25D 0.9700 . ?
C25A H25C 0.9700 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C19A 1.526(11) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
P1B C16B 1.802(9) . ?
P1B C17B 1.851(9) . ?
P1B C18B 1.896(8) . ?
P2B C19B 1.867(8) . ?
P2B C20B 1.815(9) . ?
P2B C21B 1.902(9) . ?
C16B H16H 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16I 0.9600 . ?
C17B H17G 0.9600 . ?
C17B H17H 0.9600 . ?
C17B H17I 0.9600 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C18B C19B 1.526(11) . ?
C19B H19E 0.9700 . ?
C19B H19F 0.9700 . ?
C20B H20G 0.9600 . ?
C20B H20H 0.9600 . ?
C20B H20I 0.9600 . ?
C21B H21G 0.9600 . ?
C21B H21H 0.9600 . ?
C21B H21I 0.9600 . ?
P3B C22B 1.850(9) . ?
P3B C23B 1.802(9) . ?
P3B C24B 1.896(8) . ?
P4B C25B 1.867(8) . ?
P4B C26B 1.816(9) . ?
P4B C27B 1.901(9) . ?
C22B H22G 0.9600 . ?
C22B H22H 0.9600 . ?
C22B H22I 0.9600 . ?
C23B H23G 0.9600 . ?
C23B H23H 0.9600 . ?
C23B H23I 0.9600 . ?
C24B H24E 0.9700 . ?
C24B H24F 0.9700 . ?
C24B C25B 1.525(11) . ?
C25B H25E 0.9700 . ?
C25B H25F 0.9700 . ?
C26B H26G 0.9600 . ?
C26B H26H 0.9600 . ?
C26B H26I 0.9600 . ?
C27B H27I 0.9600 . ?
C27B H27G 0.9600 . ?
C27B H27H 0.9600 . ?

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
Si1 Mn1 H1 85(3) . . ?
P1 Mn1 H1 78(3) . . ?
P1 Mn1 Si1 94.3(2) . . ?
P1 Mn1 P3 171.6(2) . . ?
P1 Mn1 P4 90.9(2) . . ?
P2 Mn1 H1 163(3) . . ?
P2 Mn1 Si1 93.0(4) . . ?
P2 Mn1 P1 85.70(17) . . ?
P2 Mn1 P3 100.6(2) . . ?
P2 Mn1 P4 99.0(4) . . ?
P3 Mn1 H1 96(3) . . ?
P3 Mn1 Si1 90.98(16) . . ?
P4 Mn1 H1 84(3) . . ?
P4 Mn1 Si1 167.27(12) . . ?
P4 Mn1 P3 82.71(17) . . ?
P1A Mn1 H1 86(3) . . ?
P1A Mn1 Si1 81.50(12) . . ?
P2A Mn1 H1 73(3) . . ?
P2A Mn1 Si1 155.03(12) . . ?
P2A Mn1 P1A 84.76(13) . . ?
P3A Mn1 H1 179(3) . . ?
P3A Mn1 Si1 94.14(16) . . ?
P3A Mn1 P1A 94.43(14) . . ?
P3A Mn1 P2A 107.67(19) . . ?
P4A Mn1 H1 92(3) . . ?
P4A Mn1 Si1 97.35(17) . . ?
P4A Mn1 P1A 178.24(16) . . ?
P4A Mn1 P2A 95.84(18) . . ?
P4A Mn1 P3A 86.98(15) . . ?
P1B Mn1 H1 83(3) . . ?
P1B Mn1 Si1 88.9(2) . . ?
P1B Mn1 P3B 178.5(2) . . ?
P1B Mn1 P4B 97.1(2) . . ?
P2B Mn1 H1 168(3) . . ?
P2B Mn1 Si1 93.1(4) . . ?
P2B Mn1 P1B 85.32(17) . . ?
P2B Mn1 P3B 96.2(2) . . ?
P2B Mn1 P4B 98.6(4) . . ?
P3B Mn1 H1 96(3) . . ?
P3B Mn1 Si1 90.98(16) . . ?
P4B Mn1 H1 84(3) . . ?
P4B Mn1 Si1 167.27(12) . . ?
P4B Mn1 P3B 82.71(17) . . ?
Mn1 Si1 H2 118(2) . . ?
C1 Si1 Mn1 123.0(2) . . ?
C1 Si1 H2 91(2) . . ?
C10 Si1 Mn1 133.02(19) . . ?
C10 Si1 H2 92(2) . . ?
C10 Si1 C1 89.6(2) . . ?
C1 N1 C2 111.3(5) . . ?
C1 N1 C4 126.6(5) . . ?
C2 N1 C4 122.0(5) . . ?
C1 N2 C3 110.6(6) . . ?
C1 N2 C7 126.9(5) . . ?
C3 N2 C7 122.5(5) . . ?
N1 C1 Si1 126.8(4) . . ?
N1 C1 N2 104.0(5) . . ?
N2 C1 Si1 129.1(5) . . ?
N1 C2 H1A 126.6 . . ?
C3 C2 N1 106.9(6) . . ?
C3 C2 H1A 126.6 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(6) . . ?
C2 C3 H3 126.4 . . ?
N1 C4 H4 106(4) . . ?
N1 C4 C5 110.2(5) . . ?
N1 C4 C6 109.0(5) . . ?
C5 C4 H4 106(4) . . ?
C5 C4 C6 113.5(6) . . ?
C6 C4 H4 112(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 108.2 . . ?
N2 C7 C8 108.6(6) . . ?
N2 C7 C9 110.9(6) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 112.6(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si1 121.5(4) . . ?
C11 C10 C15 115.4(6) . . ?
C15 C10 Si1 122.9(5) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 118.5 . . ?
C14 C15 C10 123.1(6) . . ?
C14 C15 H15 118.5 . . ?
C16 P1 Mn1 124.2(10) . . ?
C16 P1 C17 99.1(5) . . ?
C16 P1 C18 97.9(4) . . ?
C17 P1 Mn1 122.3(10) . . ?
C17 P1 C18 97.3(5) . . ?
C18 P1 Mn1 110.5(3) . . ?
C19 P2 Mn1 109.7(4) . . ?
C19 P2 C20 99.7(5) . . ?
C20 P2 Mn1 122.3(12) . . ?
C21 P2 Mn1 125.9(14) . . ?
C21 P2 C19 97.4(5) . . ?
C21 P2 C20 96.6(5) . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17B 109.5 . . ?
P1 C17 H17C 109.5 . . ?
P1 C17 H17A 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
P1 C18 H18B 110.1 . . ?
P1 C18 H18A 110.1 . . ?
H18B C18 H18A 108.5 . . ?
C19 C18 P1 107.8(6) . . ?
C19 C18 H18B 110.1 . . ?
C19 C18 H18A 110.1 . . ?
P2 C19 H19A 110.4 . . ?
P2 C19 H19B 110.4 . . ?
C18 C19 P2 106.6(6) . . ?
C18 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
P2 C20 H20A 109.5 . . ?
P2 C20 H20B 109.5 . . ?
P2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21C C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 P3 Mn1 124.0(11) . . ?
C22 P3 C24 97.4(5) . . ?
C23 P3 Mn1 123.2(12) . . ?
C23 P3 C22 99.2(5) . . ?
C23 P3 C24 97.9(4) . . ?
C24 P3 Mn1 109.7(4) . . ?
C25 P4 Mn1 114.2(3) . . ?
C25 P4 C26 99.7(5) . . ?
C26 P4 Mn1 111.1(13) . . ?
C27 P4 Mn1 132.3(12) . . ?
C27 P4 C25 97.4(5) . . ?
C27 P4 C26 96.6(5) . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
P3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 C23 H23A 109.5 . . ?
P3 C23 H23B 109.5 . . ?
P3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C24 H24B 110.2 . . ?
P3 C24 H24A 110.2 . . ?
H24B C24 H24A 108.5 . . ?
C25 C24 P3 107.6(6) . . ?
C25 C24 H24B 110.2 . . ?
C25 C24 H24A 110.2 . . ?
P4 C25 H25A 110.4 . . ?
P4 C25 H25B 110.4 . . ?
C24 C25 P4 106.5(6) . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
P4 C26 H26A 109.5 . . ?
P4 C26 H26B 109.5 . . ?
P4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P4 C27 H27A 109.5 . . ?
P4 C27 H27B 109.5 . . ?
P4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16A P1A Mn1 126.1(5) . . ?
C16A P1A C17A 99.2(5) . . ?
C16A P1A C18A 97.8(4) . . ?
C17A P1A Mn1 121.4(5) . . ?
C17A P1A C18A 97.2(5) . . ?
C18A P1A Mn1 109.4(3) . . ?
C19A P2A Mn1 112.4(3) . . ?
C19A P2A C20A 99.6(5) . . ?
C20A P2A Mn1 122.8(7) . . ?
C21A P2A Mn1 123.0(7) . . ?
C21A P2A C19A 97.3(5) . . ?
C21A P2A C20A 96.7(4) . . ?
C22A P3A Mn1 123.8(7) . . ?
C22A P3A C24A 97.2(5) . . ?
C23A P3A Mn1 124.2(7) . . ?
C23A P3A C22A 99.0(5) . . ?
C23A P3A C24A 97.7(4) . . ?
C24A P3A Mn1 109.1(3) . . ?
C25A P4A Mn1 108.0(3) . . ?
C25A P4A C26A 99.8(5) . . ?
C26A P4A Mn1 125.7(5) . . ?
C27A P4A Mn1 123.9(5) . . ?
C27A P4A C25A 97.4(5) . . ?
C27A P4A C26A 96.6(4) . . ?
P3A C22A H22F 109.5 . . ?
P3A C22A H22E 109.5 . . ?
P3A C22A H22D 109.5 . . ?
H22F C22A H22E 109.5 . . ?
H22F C22A H22D 109.5 . . ?
H22E C22A H22D 109.5 . . ?
P3A C23A H23D 109.5 . . ?
P3A C23A H23E 109.5 . . ?
P3A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
P3A C24A H24C 110.2 . . ?
P3A C24A H24D 110.2 . . ?
H24C C24A H24D 108.5 . . ?
C25A C24A P3A 107.6(5) . . ?
C25A C24A H24C 110.2 . . ?
C25A C24A H24D 110.2 . . ?
P4A C25A H25D 110.5 . . ?
P4A C25A H25C 110.5 . . ?
C24A C25A P4A 106.3(5) . . ?
C24A C25A H25D 110.5 . . ?
C24A C25A H25C 110.5 . . ?
H25D C25A H25C 108.7 . . ?
P4A C26A H26D 109.5 . . ?
P4A C26A H26E 109.5 . . ?
P4A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
P4A C27A H27F 109.5 . . ?
P4A C27A H27D 109.5 . . ?
P4A C27A H27E 109.5 . . ?
H27F C27A H27D 109.5 . . ?
H27F C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
P1A C16A H16D 109.5 . . ?
P1A C16A H16E 109.5 . . ?
P1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
P1A C17A H17E 109.5 . . ?
P1A C17A H17D 109.5 . . ?
P1A C17A H17F 109.5 . . ?
H17E C17A H17D 109.5 . . ?
H17E C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
P1A C18A H18C 110.2 . . ?
P1A C18A H18D 110.2 . . ?
H18C C18A H18D 108.5 . . ?
C19A C18A P1A 107.6(5) . . ?
C19A C18A H18C 110.2 . . ?
C19A C18A H18D 110.2 . . ?
P2A C19A H19C 110.4 . . ?
P2A C19A H19D 110.4 . . ?
C18A C19A P2A 106.5(6) . . ?
C18A C19A H19C 110.4 . . ?
C18A C19A H19D 110.4 . . ?
H19C C19A H19D 108.6 . . ?
P2A C20A H20D 109.5 . . ?
P2A C20A H20E 109.5 . . ?
P2A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
P2A C21A H21F 109.5 . . ?
P2A C21A H21D 109.5 . . ?
P2A C21A H21E 109.5 . . ?
H21F C21A H21D 109.5 . . ?
H21F C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C16B P1B Mn1 120.5(10) . . ?
C16B P1B C17B 99.1(5) . . ?
C16B P1B C18B 97.9(4) . . ?
C17B P1B Mn1 126.8(11) . . ?
C17B P1B C18B 97.3(5) . . ?
C18B P1B Mn1 109.5(4) . . ?
C19B P2B Mn1 111.8(3) . . ?
C19B P2B C21B 99.7(5) . . ?
C20B P2B Mn1 124.3(11) . . ?
C20B P2B C19B 97.4(5) . . ?
C20B P2B C21B 96.5(5) . . ?
C21B P2B Mn1 122.0(11) . . ?
P1B C16B H16H 109.5 . . ?
P1B C16B H16G 109.5 . . ?
P1B C16B H16I 109.5 . . ?
H16H C16B H16G 109.5 . . ?
H16H C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
P1B C17B H17G 109.5 . . ?
P1B C17B H17H 109.5 . . ?
P1B C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
P1B C18B H18E 110.2 . . ?
P1B C18B H18F 110.2 . . ?
H18E C18B H18F 108.5 . . ?
C19B C18B P1B 107.6(6) . . ?
C19B C18B H18E 110.2 . . ?
C19B C18B H18F 110.2 . . ?
P2B C19B H19E 110.4 . . ?
P2B C19B H19F 110.4 . . ?
C18B C19B P2B 106.5(6) . . ?
C18B C19B H19E 110.4 . . ?
C18B C19B H19F 110.4 . . ?
H19E C19B H19F 108.6 . . ?
P2B C20B H20G 109.5 . . ?
P2B C20B H20H 109.5 . . ?
P2B C20B H20I 109.5 . . ?
H20G C20B H20H 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
P2B C21B H21G 109.5 . . ?
P2B C21B H21H 109.5 . . ?
P2B C21B H21I 109.5 . . ?
H21G C21B H21H 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C22B P3B Mn1 115.6(11) . . ?
C22B P3B C24B 97.3(5) . . ?
C23B P3B Mn1 129.2(10) . . ?
C23B P3B C22B 99.2(5) . . ?
C23B P3B C24B 98.0(4) . . ?
C24B P3B Mn1 112.0(3) . . ?
C25B P4B Mn1 111.1(4) . . ?
C25B P4B C27B 99.8(5) . . ?
C26B P4B Mn1 121.9(11) . . ?
C26B P4B C25B 97.3(5) . . ?
C26B P4B C27B 96.6(5) . . ?
C27B P4B Mn1 125.0(11) . . ?
P3B C22B H22G 109.5 . . ?
P3B C22B H22H 109.5 . . ?
P3B C22B H22I 109.5 . . ?
H22G C22B H22H 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
P3B C23B H23G 109.5 . . ?
P3B C23B H23H 109.5 . . ?
P3B C23B H23I 109.5 . . ?
H23G C23B H23H 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
P3B C24B H24E 110.1 . . ?
P3B C24B H24F 110.1 . . ?
H24E C24B H24F 108.4 . . ?
C25B C24B P3B 107.9(6) . . ?
C25B C24B H24E 110.1 . . ?
C25B C24B H24F 110.1 . . ?
P4B C25B H25E 110.4 . . ?
P4B C25B H25F 110.4 . . ?
C24B C25B P4B 106.8(6) . . ?
C24B C25B H25E 110.4 . . ?
C24B C25B H25F 110.4 . . ?
H25E C25B H25F 108.6 . . ?
P4B C26B H26G 109.5 . . ?
P4B C26B H26H 109.5 . . ?
P4B C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
P4B C27B H27I 109.5 . . ?
P4B C27B H27G 109.5 . . ?
P4B C27B H27H 109.5 . . ?
H27I C27B H27G 109.5 . . ?
H27I C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSinBu_tBuNC
_database_code_depnum_ccdc_archive 'CCDC 1946406'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C21 H52 Mn N P4 Si)'
_chemical_formula_sum            'C21 H52 Mn N P4 Si'
_chemical_formula_weight         525.54
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3845(2)
_cell_length_b                   16.9686(4)
_cell_length_c                   17.6016(4)
_cell_angle_alpha                75.4180(10)
_cell_angle_beta                 88.2420(10)
_cell_angle_gamma                80.5880(10)
_cell_volume                     2961.09(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.159
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0442 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.9373.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            112844
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.459
_diffrn_reflns_theta_min         1.195
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14281
_reflns_number_total             17938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         17938
_refine_ls_number_restraints     1908
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+2.4815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3C-C17D \\sim P3C-C16C
 with sigma of 0.02
 C6C-C7C \\sim C6D-C7D \\sim C6-C7 \\sim C8C-C7C \\sim C8D-C7D \\sim C8-C7
 with sigma of 0.005
 C8C-C9C \\sim C8D-C9D \\sim C8-C9
 with sigma of 0.005
 P2C-Mn1C \\sim Mn1C-P4D
 with sigma of 0.005
 P1C-Mn1C \\sim Mn1C-P1D
 with sigma of 0.005
 Mn1C-P2E \\sim Mn1C-P4C \\sim Mn1C-P2D
 with sigma of 0.005
 Mn1C-P3D \\sim Mn1C-P1E \\sim Mn1C-P3C
 with sigma of 0.005
 P1A-Mn1 \\sim Mn1-P1
 with sigma of 0.005
 P3-Mn1 \\sim Mn1-P2A
 with sigma of 0.005
 Mn1-P4 \\sim Mn1-P4A \\sim Mn1-P1B
 with sigma of 0.005
 Mn1-P3A \\sim Mn1-P2B \\sim Mn1-P2
 with sigma of 0.005
 Mn1C-C6D \\sim Mn1C-C6C
 with sigma of 0.005
 Si1C-C6D \\sim Si1C-C6C
 with sigma of 0.005
 C5E-C3E \\sim C3E-C4E \\sim C4E-C5E
 with sigma of 0.02
 C2C-C4E \\sim C2C-C5D
 with sigma of 0.02
 C2C-C3E \\sim C2C-C4D
 with sigma of 0.02
 C2C-C5E \\sim C2C-C3D
 with sigma of 0.02
 C2C-C4E \\sim C2C-C5C
 with sigma of 0.02
 C2C-C3E \\sim C2C-C4C
 with sigma of 0.02
 C2C-C5E \\sim C2C-C3C
 with sigma of 0.02
 C2C-C4E \\sim C2C-C5E \\sim C2C-C3E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P4D) = Uanis(P2C)
Uanis(C17C) = Uanis(C18D)
Uanis(C19D) = Uanis(C18D)
Uanis(C17D) = Uanis(C18C)
Uanis(C13C) = Uanis(C12C)
Uanis(C21C) = Uanis(C15D)
Uanis(C13D) = Uanis(C12D)
Uanis(C19C) = Uanis(C18C)
Uanis(P2D) = Uanis(P4C)
Uanis(C11C) = Uanis(C12D)
Uanis(C21D) = Uanis(C15C)
Uanis(C11D) = Uanis(C12C)
Uanis(P2A) = Uanis(P3)
Uanis(C13A) = Uanis(C12A)
Uanis(C17) = Uanis(C14A)
Uanis(C15A) = Uanis(C17)
Uanis(C15A) = Uanis(C16)
Uanis(C13B) = Uanis(C12B) = Uanis(C20)
Uanis(C15) = Uanis(C13B)
Uanis(P3A) = Uanis(P2)
Uanis(C16A) = Uanis(C14)
Uanis(C12) = Uanis(C13)
Uanis(C11A) = Uanis(C12)
Uanis(C15) = Uanis(C17A)
Uanis(C20D) = Uanis(C14C)
Uanis(C11) = Uanis(C13A) = Uanis(C12A)
Uanis(P1A) = Uanis(P1)
Uanis(C10) = Uanis(C10A)
Uanis(C13E) = Uanis(C19C)
Uanis(C12E) = Uanis(C18C)
Uanis(P2E) = Uanis(P4C)
Uanis(C7C) = Uanis(C7D)
Uanis(C8C) = Uanis(C8D)
Uanis(C9D) = Uanis(C9C)
Uanis(C6C) = Uanis(C6D)
Uanis(C19A) = Uanis(C12B)
Uanis(C13B) = Uanis(C18A)
Uanis(P4A) = Uanis(P4)
Uanis(C21) = Uanis(C20A)
Uanis(C10C) = Uanis(C10D)
Uanis(P1D) = Uanis(P1C)
Uanis(C14D) = Uanis(C20C)
Uanis(C16D) = Uanis(C16C)
Uanis(P3D) = Uanis(P3C)
Uanis(C14E) = Uanis(C21C)
Uanis(C20C) = Uanis(C15E)
Uanis(C16C) = Uanis(C11E)
Uanis(P3C) = Uanis(P1E)
Uanis(C17C) = Uanis(C10E)
Uanis(C19) = Uanis(C21A)
Uanis(P4A) = Uanis(P1B)
Uanis(C21A) = Uanis(C11B)
Uanis(C20A) = Uanis(C10B)
Uanis(P3A) = Uanis(P2B)
Uanis(C17A) = Uanis(C15B)
Uanis(C16A) = Uanis(C14B)
Uanis(C3C) = Uanis(C4D) = Uanis(C3E)
Uanis(C5E) = Uanis(C5C)
Uanis(C3D) = Uanis(C4E)
Uanis(C4C) = Uanis(C5D)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1, P2, C10, C11, C12, C13, C14, C15}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3, P4, C16, C17, C18, C19, C20, C21}
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1A, P2A, C10A, C11A, C12A, C13A, C14A, C15A}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3A, P4A, C16A, C17A, C18A, C19A, C20A, C21A}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1B, P2B, C10B, C11B, C12B, C13B, C14B, C15B}
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1C, P2C, C10C, C11C, C12C, C13C, C14C, C15C}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1D, P2D, C10D, C11D, C12D, C13D, C14D, C15D}
{P3C, P4C, C16C, C17C, C18C, C19C, C20C, C21C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P3D, P4D, C16D, C17D, C18D, C19D, C20D, C21D}
{P4C, P3C, C21C, C20C, C19C, C18C, C17C, C16C} sigma for 1-2: 0.002, 1-3: 0.004
as
{P1E, P2E, C10E, C11E, C12E, C13E, C14E, C15E}
6. Others
 1*[Sof(P3C)+Sof(P4C)+Sof(C16C)+Sof(H16A)+Sof(H16B)+Sof(H16C)+Sof(C17C)+
 Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C18C)+Sof(H18A)+Sof(H18B)+Sof(C19C)+
 Sof(H19A)+Sof(H19B)+Sof(C20C)+Sof(H20A)+Sof(H20B)+Sof(H20C)+Sof(C21C)+
 Sof(H21A)+Sof(H21B)+Sof(H21C)]+1*[Sof(P1E)+Sof(P2E)+Sof(C10E)+Sof(H10G)+
 Sof(H10H)+Sof(H10I)+Sof(C11E)+Sof(H11G)+Sof(H11H)+Sof(H11I)+Sof(C12E)+
 Sof(H12E)+Sof(H12F)+Sof(C13E)+Sof(H13E)+Sof(H13F)+Sof(C14E)+Sof(H14G)+
 Sof(H14H)+Sof(H14I)+Sof(C15E)+Sof(H15G)+Sof(H15H)+Sof(H15I)]+1*[Sof(P1C)+
 Sof(P2C)+Sof(C10C)+Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11C)+Sof(H11A)+Sof(H11B)+
 Sof(H11C)+Sof(C12C)+Sof(H12A)+Sof(H12B)+Sof(C13C)+Sof(H13A)+Sof(H13B)+
 Sof(C14C)+Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C15C)+Sof(H15A)+Sof(H15B)+
 Sof(H15C)+Sof(P1D)+Sof(P2D)+Sof(C10D)+Sof(H10D)+Sof(H10E)+Sof(H10F)+Sof(C11D)+
 Sof(H11D)+Sof(H11E)+Sof(H11F)+Sof(C12D)+Sof(H12C)+Sof(H12D)+Sof(C13D)+
 Sof(H13C)+Sof(H13D)+Sof(C14D)+Sof(H14D)+Sof(H14E)+Sof(H14F)+Sof(C15D)+
 Sof(H15D)+Sof(H15E)+Sof(H15F)+Sof(P3D)+Sof(P4D)+Sof(C16D)+Sof(H16D)+Sof(H16E)+
 Sof(H16F)+Sof(C17D)+Sof(H17D)+Sof(H17E)+Sof(H17F)+Sof(C18D)+Sof(H18C)+
 Sof(H18D)+Sof(C19D)+Sof(H19C)+Sof(H19D)+Sof(C20D)+Sof(H20D)+Sof(H20E)+
 Sof(H20F)+Sof(C21D)+Sof(H21D)+Sof(H21E)+Sof(H21F)]=1 with esd of 0.00001
 1*[Sof(P1)+Sof(P2)+Sof(C10)+Sof(H10J)+Sof(H10K)+Sof(H10L)+Sof(C11)+Sof(H11J)+
 Sof(H11K)+Sof(H11L)+Sof(C12)+Sof(H12G)+Sof(H12H)+Sof(C13)+Sof(H13G)+Sof(H13H)+
 Sof(C14)+Sof(H14J)+Sof(H14K)+Sof(H14L)+Sof(C15)+Sof(H15J)+Sof(H15K)+Sof(H15L)+
 Sof(P3)+Sof(P4)+Sof(C16)+Sof(H16G)+Sof(H16H)+Sof(H16I)+Sof(C17)+Sof(H17G)+
 Sof(H17H)+Sof(H17I)+Sof(C18)+Sof(H18E)+Sof(H18F)+Sof(C19)+Sof(H19E)+Sof(H19F)+
 Sof(C20)+Sof(H20G)+Sof(H20H)+Sof(H20I)+Sof(C21)+Sof(H21G)+Sof(H21H)+Sof(H21I)+
 Sof(P1A)+Sof(P2A)+Sof(C10A)+Sof(H10M)+Sof(H10N)+Sof(H10O)+Sof(C11A)+Sof(H11M)+
 Sof(H11N)+Sof(H11O)+Sof(C12A)+Sof(H12I)+Sof(H12J)+Sof(C13A)+Sof(H13I)+
 Sof(H13J)+Sof(C14A)+Sof(H14M)+Sof(H14N)+Sof(H14O)+Sof(C15A)+Sof(H15M)+
 Sof(H15N)+Sof(H15O)]+1*[Sof(P3A)+Sof(P4A)+Sof(C16A)+Sof(H16J)+Sof(H16K)+
 Sof(H16L)+Sof(C17A)+Sof(H17J)+Sof(H17K)+Sof(H17L)+Sof(C18A)+Sof(H18G)+
 Sof(H18H)+Sof(C19A)+Sof(H19G)+Sof(H19H)+Sof(C20A)+Sof(H20J)+Sof(H20K)+
 Sof(H20L)+Sof(C21A)+Sof(H21J)+Sof(H21K)+Sof(H21L)]+1*[Sof(P1B)+Sof(P2B)+
 Sof(C10B)+Sof(H10P)+Sof(H10Q)+Sof(H10R)+Sof(C11B)+Sof(H11P)+Sof(H11Q)+
 Sof(H11R)+Sof(C12B)+Sof(H12K)+Sof(H12L)+Sof(C13B)+Sof(H13K)+Sof(H13L)+
 Sof(C14B)+Sof(H14P)+Sof(H14Q)+Sof(H14R)+Sof(C15B)+Sof(H15P)+Sof(H15Q)+
 Sof(H15R)]=1 with esd of 0.00001
 1*[Sof(C3D)+Sof(H3DA)+Sof(H3DB)+Sof(H3DC)+Sof(C4D)+Sof(H4DA)+Sof(H4DB)+
 Sof(H4DC)+Sof(C5D)+Sof(H5DA)+Sof(H5DB)+Sof(H5DC)]+1*[Sof(C3E)+Sof(H3EA)+
 Sof(H3EB)+Sof(H3EC)+Sof(C4E)+Sof(H4EA)+Sof(H4EB)+Sof(H4EC)+Sof(C5E)+Sof(H5EA)+
 Sof(H5EB)+Sof(H5EC)]+1*[Sof(C3C)+Sof(H3CA)+Sof(H3CB)+Sof(H3CC)+Sof(C4C)+
 Sof(H4CA)+Sof(H4CC)+Sof(H4CB)+Sof(C5C)+Sof(H5CA)+Sof(H5CB)+Sof(H5CC)]=1 with
 esd of 0.00001
 Sof(P1A)=Sof(P2A)=Sof(C10A)=Sof(H10M)=Sof(H10N)=Sof(H10O)=Sof(C11A)=Sof(H11M)=
 Sof(H11N)=Sof(H11O)=Sof(C12A)=Sof(H12I)=Sof(H12J)=Sof(C13A)=Sof(H13I)=
 Sof(H13J)=Sof(C14A)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C15A)=Sof(H15M)=
 Sof(H15N)=Sof(H15O)=1-FVAR(1)
 Sof(P1)=Sof(P2)=Sof(C10)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C11)=Sof(H11J)=
 Sof(H11K)=Sof(H11L)=Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(C13)=Sof(H13G)=Sof(H13H)=
 Sof(C14)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C15)=Sof(H15J)=Sof(H15K)=Sof(H15L)=
 Sof(P3)=Sof(P4)=Sof(C16)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C17)=Sof(H17G)=
 Sof(H17H)=Sof(H17I)=Sof(C18)=Sof(H18E)=Sof(H18F)=Sof(C19)=Sof(H19E)=Sof(H19F)=
 Sof(C20)=Sof(H20G)=Sof(H20H)=Sof(H20I)=Sof(C21)=Sof(H21G)=Sof(H21H)=Sof(H21I)=
 FVAR(1)
 Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(C7D)=Sof(H7DA)=Sof(H7DB)=Sof(C8D)=Sof(H8DA)=
 Sof(H8DB)=Sof(C9D)=Sof(H9DA)=Sof(H9DB)=Sof(H9DC)=1-FVAR(2)
 Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(C8C)=Sof(H8CA)=
 Sof(H8CB)=Sof(C9C)=Sof(H9CA)=Sof(H9CB)=Sof(H9CC)=FVAR(2)
 Sof(P3C)=Sof(P4C)=Sof(C16C)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17C)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C18C)=Sof(H18A)=Sof(H18B)=Sof(C19C)=Sof(H19A)=
 Sof(H19B)=Sof(C20C)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21C)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(3)
 Sof(P1E)=Sof(P2E)=Sof(C10E)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C11E)=Sof(H11G)=
 Sof(H11H)=Sof(H11I)=Sof(C12E)=Sof(H12E)=Sof(H12F)=Sof(C13E)=Sof(H13E)=
 Sof(H13F)=Sof(C14E)=Sof(H14G)=Sof(H14H)=Sof(H14I)=Sof(C15E)=Sof(H15G)=
 Sof(H15H)=Sof(H15I)=FVAR(4)
 Sof(P1C)=Sof(P2C)=Sof(C10C)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11C)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12C)=Sof(H12A)=Sof(H12B)=Sof(C13C)=Sof(H13A)=
 Sof(H13B)=Sof(C14C)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15C)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=1-FVAR(5)
 Sof(P1D)=Sof(P2D)=Sof(C10D)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11D)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12D)=Sof(H12C)=Sof(H12D)=Sof(C13D)=Sof(H13C)=
 Sof(H13D)=Sof(C14D)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15D)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(P3D)=Sof(P4D)=Sof(C16D)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17D)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18D)=Sof(H18C)=Sof(H18D)=
 Sof(C19D)=Sof(H19C)=Sof(H19D)=Sof(C20D)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21D)=Sof(H21D)=Sof(H21E)=Sof(H21F)=FVAR(5)
 Sof(P3A)=Sof(P4A)=Sof(C16A)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C17A)=Sof(H17J)=
 Sof(H17K)=Sof(H17L)=Sof(C18A)=Sof(H18G)=Sof(H18H)=Sof(C19A)=Sof(H19G)=
 Sof(H19H)=Sof(C20A)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C21A)=Sof(H21J)=
 Sof(H21K)=Sof(H21L)=FVAR(6)
 Sof(P1B)=Sof(P2B)=Sof(C10B)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C11B)=Sof(H11P)=
 Sof(H11Q)=Sof(H11R)=Sof(C12B)=Sof(H12K)=Sof(H12L)=Sof(C13B)=Sof(H13K)=
 Sof(H13L)=Sof(C14B)=Sof(H14P)=Sof(H14Q)=Sof(H14R)=Sof(C15B)=Sof(H15P)=
 Sof(H15Q)=Sof(H15R)=FVAR(7)
 Sof(C3D)=Sof(H3DA)=Sof(H3DB)=Sof(H3DC)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(H4DC)=
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(H5DC)=FVAR(8)
 Sof(C3E)=Sof(H3EA)=Sof(H3EB)=Sof(H3EC)=Sof(C4E)=Sof(H4EA)=Sof(H4EB)=Sof(H4EC)=
 Sof(C5E)=Sof(H5EA)=Sof(H5EB)=Sof(H5EC)=FVAR(9)
 Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(H3CC)=Sof(C4C)=Sof(H4CA)=Sof(H4CC)=Sof(H4CB)=
 Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=FVAR(10)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C12(H12G,H12H), C13(H13G,H13H),
 C18(H18E,H18F), C19(H19E,H19F), C12A(H12I,H12J), C13A(H13I,H13J), C18A(H18G,
 H18H), C19A(H19G,H19H), C12B(H12K,H12L), C13B(H13K,H13L), C12C(H12A,H12B),
 C13C(H13A,H13B), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C18C(H18A,
 H18B), C19C(H19A,H19B), C12D(H12C,H12D), C13D(H13C,H13D), C18D(H18C,H18D),
 C19D(H19C,H19D), C6D(H6DA,H6DB), C7D(H7DA,H7DB), C8D(H8DA,H8DB), C12E(H12E,
 H12F), C13E(H13E,H13F)
7.b Me refined with riding coordinates:
 C3E(H3EA,H3EB,H3EC), C4E(H4EA,H4EB,H4EC), C5E(H5EA,H5EB,H5EC)
7.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10J,
 H10K,H10L), C11(H11J,H11K,H11L), C14(H14J,H14K,H14L), C15(H15J,H15K,H15L),
 C16(H16G,H16H,H16I), C17(H17G,H17H,H17I), C20(H20G,H20H,H20I), C21(H21G,H21H,
 H21I), C10A(H10M,H10N,H10O), C11A(H11M,H11N,H11O), C14A(H14M,H14N,H14O),
 C15A(H15M,H15N,H15O), C16A(H16J,H16K,H16L), C17A(H17J,H17K,H17L), C20A(H20J,
 H20K,H20L), C21A(H21J,H21K,H21L), C10B(H10P,H10Q,H10R), C11B(H11P,H11Q,H11R),
 C14B(H14P,H14Q,H14R), C15B(H15P,H15Q,H15R), C10C(H10A,H10B,H10C), C11C(H11A,
 H11B,H11C), C14C(H14A,H14B,H14C), C15C(H15A,H15B,H15C), C9C(H9CA,H9CB,H9CC),
 C16C(H16A,H16B,H16C), C17C(H17A,H17B,H17C), C20C(H20A,H20B,H20C), C21C(H21A,
 H21B,H21C), C10D(H10D,H10E,H10F), C11D(H11D,H11E,H11F), C14D(H14D,H14E,H14F),
 C15D(H15D,H15E,H15F), C16D(H16D,H16E,H16F), C17D(H17D,H17E,H17F), C20D(H20D,
 H20E,H20F), C21D(H21D,H21E,H21F), C3D(H3DA,H3DB,H3DC), C4D(H4DA,H4DB,H4DC),
 C5D(H5DA,H5DB,H5DC), C9D(H9DA,H9DB,H9DC), C3C(H3CA,H3CB,H3CC), C4C(H4CA,H4CC,
 H4CB), C5C(H5CA,H5CB,H5CC), C10E(H10G,H10H,H10I), C11E(H11G,H11H,H11I),
 C14E(H14G,H14H,H14I), C15E(H15G,H15H,H15I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.19285(2) 0.96970(2) 0.23651(2) 0.01831(6) Uani 1 1 d D U . . .
Si1 Si 0.34541(5) 0.86345(3) 0.31299(3) 0.02728(11) Uani 1 1 d . U . . .
H1A H 0.298(2) 0.8118(15) 0.3856(14) 0.040(7) Uiso 1 1 d . . . . .
H1B H 0.406(3) 0.7976(18) 0.2808(17) 0.062(9) Uiso 1 1 d . . . . .
N1 N 0.37841(17) 1.08479(10) 0.25104(11) 0.0351(4) Uani 1 1 d . U . . .
C1 C 0.30662(16) 1.03966(10) 0.24443(10) 0.0218(3) Uani 1 1 d . U . . .
C2 C 0.4656(2) 1.14411(13) 0.24655(14) 0.0382(5) Uani 1 1 d . U . . .
C3 C 0.5470(4) 1.1467(3) 0.1737(2) 0.0859(12) Uani 1 1 d . U . . .
H3A H 0.490729 1.161224 0.128387 0.129 Uiso 1 1 calc GR . . . .
H3B H 0.598635 1.093510 0.177323 0.129 Uiso 1 1 calc GR . . . .
H3C H 0.603564 1.187135 0.169071 0.129 Uiso 1 1 calc GR . . . .
C4 C 0.5514(3) 1.11823(19) 0.3194(2) 0.0727(10) Uani 1 1 d . U . . .
H4A H 0.607920 1.158110 0.317572 0.109 Uiso 1 1 calc GR . . . .
H4B H 0.602943 1.065250 0.321869 0.109 Uiso 1 1 calc GR . . . .
H4C H 0.497585 1.114917 0.365131 0.109 Uiso 1 1 calc GR . . . .
C5 C 0.3849(3) 1.22885(16) 0.2404(2) 0.0716(10) Uani 1 1 d . U . . .
H5A H 0.442002 1.268301 0.239012 0.107 Uiso 1 1 calc GR . . . .
H5B H 0.328929 1.226761 0.285079 0.107 Uiso 1 1 calc GR . . . .
H5C H 0.332717 1.244935 0.193262 0.107 Uiso 1 1 calc GR . . . .
C6 C 0.4946(2) 0.89275(14) 0.35379(14) 0.0416(5) Uani 1 1 d D U . . .
H6A H 0.557280 0.902947 0.311873 0.050 Uiso 1 1 calc R . . . .
H6B H 0.467389 0.944215 0.368671 0.050 Uiso 1 1 calc R . . . .
C7 C 0.5637(2) 0.83017(13) 0.42382(13) 0.0374(5) Uani 1 1 d D U . . .
H7A H 0.499733 0.814889 0.463863 0.045 Uiso 1 1 calc R . . . .
H7B H 0.601246 0.780890 0.407526 0.045 Uiso 1 1 calc R . . . .
C8 C 0.6709(2) 0.86090(16) 0.45950(16) 0.0549(7) Uani 1 1 d D U . . .
H8A H 0.729826 0.881470 0.418133 0.066 Uiso 1 1 calc R . . . .
H8B H 0.631725 0.906911 0.480338 0.066 Uiso 1 1 calc R . . . .
C9 C 0.7491(3) 0.79754(16) 0.52366(16) 0.0552(7) Uani 1 1 d D U . . .
H9A H 0.795319 0.754094 0.502637 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.691606 0.775104 0.564176 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.810449 0.822889 0.545238 0.083 Uiso 1 1 calc GR . . . .
P1 P 0.28453(10) 0.95288(9) 0.12670(6) 0.0275(2) Uani 0.6211(9) 1 d D U P A 1
P2 P 0.06796(13) 0.87678(9) 0.22075(6) 0.0268(2) Uani 0.6211(9) 1 d D U P A 1
C10 C 0.4630(2) 0.9336(3) 0.1202(2) 0.0461(10) Uani 0.6211(9) 1 d D U P A 1
H10J H 0.497855 0.887482 0.162132 0.069 Uiso 0.6211(9) 1 calc GR . P A 1
H10K H 0.497359 0.981612 0.124201 0.069 Uiso 0.6211(9) 1 calc GR . P A 1
H10L H 0.487364 0.921601 0.070708 0.069 Uiso 0.6211(9) 1 calc GR . P A 1
C11 C 0.2499(4) 1.0314(2) 0.03310(16) 0.0518(9) Uani 0.6211(9) 1 d D U P A 1
H11J H 0.157823 1.041763 0.022160 0.078 Uiso 0.6211(9) 1 calc GR . P A 1
H11K H 0.295974 1.011828 -0.008408 0.078 Uiso 0.6211(9) 1 calc GR . P A 1
H11L H 0.277876 1.081528 0.036755 0.078 Uiso 0.6211(9) 1 calc GR . P A 1
C12 C 0.2402(3) 0.8619(2) 0.1006(2) 0.0513(7) Uani 0.6211(9) 1 d D U P A 1
H12G H 0.255191 0.865336 0.045286 0.062 Uiso 0.6211(9) 1 calc R . P A 1
H12H H 0.292120 0.811677 0.131017 0.062 Uiso 0.6211(9) 1 calc R . P A 1
C13 C 0.0940(3) 0.8621(2) 0.11943(14) 0.0513(7) Uani 0.6211(9) 1 d D U P A 1
H13G H 0.069163 0.810220 0.116531 0.062 Uiso 0.6211(9) 1 calc R . P A 1
H13H H 0.041185 0.906478 0.081925 0.062 Uiso 0.6211(9) 1 calc R . P A 1
C14 C 0.0976(4) 0.76752(17) 0.2765(2) 0.0374(9) Uani 0.6211(9) 1 d D U P A 1
H14J H 0.188242 0.745350 0.273652 0.056 Uiso 0.6211(9) 1 calc GR . P A 1
H14K H 0.045494 0.736747 0.254566 0.056 Uiso 0.6211(9) 1 calc GR . P A 1
H14L H 0.074348 0.763668 0.330422 0.056 Uiso 0.6211(9) 1 calc GR . P A 1
C15 C -0.1125(2) 0.8912(2) 0.22198(19) 0.0369(5) Uani 0.6211(9) 1 d D U P A 1
H15J H -0.142001 0.884129 0.275145 0.055 Uiso 0.6211(9) 1 calc GR . P A 1
H15K H -0.142126 0.851149 0.199575 0.055 Uiso 0.6211(9) 1 calc GR . P A 1
H15L H -0.147105 0.945675 0.191875 0.055 Uiso 0.6211(9) 1 calc GR . P A 1
P3 P 0.03828(8) 1.08054(5) 0.18807(5) 0.02725(14) Uani 0.6211(9) 1 d D U P A 1
P4 P 0.1109(2) 0.98145(13) 0.35250(8) 0.0208(3) Uani 0.6211(9) 1 d D U P A 1
C16 C -0.0723(3) 1.0989(2) 0.10299(16) 0.0435(7) Uani 0.6211(9) 1 d D U P A 1
H16G H -0.026334 1.117596 0.055414 0.065 Uiso 0.6211(9) 1 calc GR . P A 1
H16H H -0.145707 1.140060 0.107014 0.065 Uiso 0.6211(9) 1 calc GR . P A 1
H16I H -0.102426 1.048474 0.102342 0.065 Uiso 0.6211(9) 1 calc GR . P A 1
C17 C 0.0917(4) 1.18242(16) 0.1632(2) 0.0435(7) Uani 0.6211(9) 1 d D U P A 1
H17G H 0.128675 1.191501 0.208957 0.065 Uiso 0.6211(9) 1 calc GR . P A 1
H17H H 0.018141 1.224665 0.144804 0.065 Uiso 0.6211(9) 1 calc GR . P A 1
H17I H 0.156200 1.184097 0.122750 0.065 Uiso 0.6211(9) 1 calc GR . P A 1
C18 C -0.0834(2) 1.09600(18) 0.26514(14) 0.0360(7) Uani 0.6211(9) 1 d D U P A 1
H18E H -0.129103 1.152385 0.252217 0.043 Uiso 0.6211(9) 1 calc R . P A 1
H18F H -0.146953 1.059197 0.269042 0.043 Uiso 0.6211(9) 1 calc R . P A 1
C19 C -0.0081(4) 1.0773(2) 0.34344(19) 0.0387(7) Uani 0.6211(9) 1 d D U P A 1
H19E H -0.068357 1.070472 0.386935 0.046 Uiso 0.6211(9) 1 calc R . P A 1
H19F H 0.037118 1.122670 0.344607 0.046 Uiso 0.6211(9) 1 calc R . P A 1
C20 C 0.0189(3) 0.9047(2) 0.41300(19) 0.0369(5) Uani 0.6211(9) 1 d D U P A 1
H20G H -0.056958 0.902209 0.384409 0.055 Uiso 0.6211(9) 1 calc GR . P A 1
H20H H -0.007566 0.920354 0.460589 0.055 Uiso 0.6211(9) 1 calc GR . P A 1
H20I H 0.073234 0.851557 0.425550 0.055 Uiso 0.6211(9) 1 calc GR . P A 1
C21 C 0.2191(4) 0.9897(3) 0.4298(2) 0.0344(8) Uani 0.6211(9) 1 d D U P A 1
H21G H 0.273992 0.937607 0.449729 0.052 Uiso 0.6211(9) 1 calc GR . P A 1
H21H H 0.167474 1.004842 0.471688 0.052 Uiso 0.6211(9) 1 calc GR . P A 1
H21I H 0.272370 1.031130 0.408492 0.052 Uiso 0.6211(9) 1 calc GR . P A 1
P1A P 0.32218(18) 0.93928(16) 0.13931(12) 0.0275(2) Uani 0.3789(9) 1 d D U P A
2
P2A P 0.08199(12) 1.06637(7) 0.14374(8) 0.02725(14) Uani 0.3789(9) 1 d D U P A
2
C10A C 0.5004(3) 0.9328(4) 0.1425(4) 0.0461(10) Uani 0.3789(9) 1 d D U P A 2
H10M H 0.521435 0.983411 0.149823 0.069 Uiso 0.3789(9) 1 calc GR . P A 2
H10N H 0.536768 0.923687 0.093983 0.069 Uiso 0.3789(9) 1 calc GR . P A 2
H10O H 0.536235 0.887834 0.185218 0.069 Uiso 0.3789(9) 1 calc GR . P A 2
C11A C 0.3174(6) 0.8482(3) 0.1010(4) 0.0513(7) Uani 0.3789(9) 1 d D U P A 2
H11M H 0.348794 0.799025 0.140652 0.077 Uiso 0.3789(9) 1 calc GR . P A 2
H11N H 0.371756 0.850931 0.055579 0.077 Uiso 0.3789(9) 1 calc GR . P A 2
H11O H 0.229292 0.847243 0.086796 0.077 Uiso 0.3789(9) 1 calc GR . P A 2
C12A C 0.2820(4) 1.0227(3) 0.0488(2) 0.0518(9) Uani 0.3789(9) 1 d D U P A 2
H12I H 0.326784 1.068437 0.049264 0.062 Uiso 0.3789(9) 1 calc R . P A 2
H12J H 0.309801 1.002525 0.003051 0.062 Uiso 0.3789(9) 1 calc R . P A 2
C13A C 0.1331(4) 1.0515(3) 0.04535(15) 0.0518(9) Uani 0.3789(9) 1 d D U P A 2
H13I H 0.088842 1.010359 0.032435 0.062 Uiso 0.3789(9) 1 calc R . P A 2
H13J H 0.111089 1.102859 0.005492 0.062 Uiso 0.3789(9) 1 calc R . P A 2
C14A C 0.1063(5) 1.17430(18) 0.1308(3) 0.0435(7) Uani 0.3789(9) 1 d D U P A 2
H14M H 0.084300 1.190964 0.178404 0.065 Uiso 0.3789(9) 1 calc GR . P A 2
H14N H 0.051218 1.209361 0.088717 0.065 Uiso 0.3789(9) 1 calc GR . P A 2
H14O H 0.195917 1.178709 0.118433 0.065 Uiso 0.3789(9) 1 calc GR . P A 2
C15A C -0.0970(2) 1.0863(3) 0.1302(3) 0.0435(7) Uani 0.3789(9) 1 d D U P A 2
H15M H -0.126943 1.036168 0.128516 0.065 Uiso 0.3789(9) 1 calc GR . P A 2
H15N H -0.119865 1.127146 0.081890 0.065 Uiso 0.3789(9) 1 calc GR . P A 2
H15O H -0.137325 1.106024 0.173197 0.065 Uiso 0.3789(9) 1 calc GR . P A 2
P3A P 0.0762(4) 0.8670(2) 0.2528(2) 0.0268(2) Uani 0.1569(18) 1 d D U P A 2
P4A P 0.0864(4) 1.0023(2) 0.3352(2) 0.0208(3) Uani 0.1569(18) 1 d D U P A 2
C16A C 0.1415(12) 0.7580(4) 0.2569(6) 0.0374(9) Uani 0.1569(18) 1 d D U P A 2
H16J H 0.167591 0.752869 0.205340 0.056 Uiso 0.1569(18) 1 calc GR . P A 2
H16K H 0.075259 0.724652 0.275610 0.056 Uiso 0.1569(18) 1 calc GR . P A 2
H16L H 0.215596 0.739842 0.291859 0.056 Uiso 0.1569(18) 1 calc GR . P A 2
C17A C -0.0698(7) 0.8765(8) 0.1919(5) 0.0369(5) Uani 0.1569(18) 1 d D U P A 2
H17J H -0.120580 0.930361 0.185942 0.055 Uiso 0.1569(18) 1 calc GR . P A 2
H17K H -0.121386 0.835354 0.216861 0.055 Uiso 0.1569(18) 1 calc GR . P A 2
H17L H -0.043310 0.868794 0.141177 0.055 Uiso 0.1569(18) 1 calc GR . P A 2
C18A C -0.0005(8) 0.8542(4) 0.3513(3) 0.0369(5) Uani 0.1569(18) 1 d D U P A 2
H18G H -0.074273 0.825221 0.353626 0.044 Uiso 0.1569(18) 1 calc R . P A 2
H18H H 0.062110 0.822353 0.391701 0.044 Uiso 0.1569(18) 1 calc R . P A 2
C19A C -0.0464(6) 0.9407(4) 0.3646(5) 0.0369(5) Uani 0.1569(18) 1 d D U P A 2
H19G H -0.066889 0.936421 0.419437 0.044 Uiso 0.1569(18) 1 calc R . P A 2
H19H H -0.124277 0.967111 0.333422 0.044 Uiso 0.1569(18) 1 calc R . P A 2
C20A C 0.1722(13) 0.9829(10) 0.4297(4) 0.0344(8) Uani 0.1569(18) 1 d D U P A 2
H20J H 0.204282 0.924928 0.448249 0.052 Uiso 0.1569(18) 1 calc GR . P A 2
H20K H 0.113041 1.000561 0.467339 0.052 Uiso 0.1569(18) 1 calc GR . P A 2
H20L H 0.244164 1.012962 0.422820 0.052 Uiso 0.1569(18) 1 calc GR . P A 2
C21A C -0.0010(10) 1.1063(3) 0.3324(11) 0.0387(7) Uani 0.1569(18) 1 d D U P A 2
H21J H 0.058796 1.145100 0.319412 0.058 Uiso 0.1569(18) 1 calc GR . P A 2
H21K H -0.038149 1.107093 0.382868 0.058 Uiso 0.1569(18) 1 calc GR . P A 2
H21L H -0.069340 1.120939 0.293447 0.058 Uiso 0.1569(18) 1 calc GR . P A 2
P1B P 0.0974(6) 0.9885(4) 0.3452(3) 0.0208(3) Uani 0.2220(19) 1 d D U P A 3
P2B P 0.0630(4) 0.8743(3) 0.2432(2) 0.0268(2) Uani 0.2220(19) 1 d D U P A 3
C10B C 0.1896(12) 0.9867(9) 0.4338(5) 0.0344(8) Uani 0.2220(19) 1 d D U P A 3
H10P H 0.237404 0.932297 0.454326 0.052 Uiso 0.2220(19) 1 calc GR . P A 3
H10Q H 0.130063 1.001259 0.472667 0.052 Uiso 0.2220(19) 1 calc GR . P A 3
H10R H 0.249420 1.025498 0.420416 0.052 Uiso 0.2220(19) 1 calc GR . P A 3
C11B C -0.0243(12) 1.0809(5) 0.3451(8) 0.0387(7) Uani 0.2220(19) 1 d D U P A 3
H11P H 0.013897 1.129555 0.323587 0.058 Uiso 0.2220(19) 1 calc GR . P A 3
H11Q H -0.051520 1.079937 0.397855 0.058 Uiso 0.2220(19) 1 calc GR . P A 3
H11R H -0.098442 1.081342 0.313647 0.058 Uiso 0.2220(19) 1 calc GR . P A 3
C12B C -0.0022(7) 0.9063(5) 0.3868(3) 0.0369(5) Uani 0.2220(19) 1 d D U P A 3
H12K H 0.052426 0.857986 0.418300 0.044 Uiso 0.2220(19) 1 calc R . P A 3
H12L H -0.070067 0.925764 0.419916 0.044 Uiso 0.2220(19) 1 calc R . P A 3
C13B C -0.0636(5) 0.8845(5) 0.3177(3) 0.0369(5) Uani 0.2220(19) 1 d D U P A 3
H13K H -0.135361 0.927510 0.294968 0.044 Uiso 0.2220(19) 1 calc R . P A 3
H13L H -0.097448 0.833069 0.336081 0.044 Uiso 0.2220(19) 1 calc R . P A 3
C14B C 0.1299(10) 0.7637(4) 0.2765(6) 0.0374(9) Uani 0.2220(19) 1 d D U P A 3
H14P H 0.192342 0.748577 0.239224 0.056 Uiso 0.2220(19) 1 calc GR . P A 3
H14Q H 0.060327 0.731927 0.280884 0.056 Uiso 0.2220(19) 1 calc GR . P A 3
H14R H 0.171770 0.753034 0.326743 0.056 Uiso 0.2220(19) 1 calc GR . P A 3
C15B C -0.0379(7) 0.8683(6) 0.1613(3) 0.0369(5) Uani 0.2220(19) 1 d D U P A 3
H15P H -0.088254 0.921542 0.139225 0.055 Uiso 0.2220(19) 1 calc GR . P A 3
H15Q H -0.095532 0.829005 0.180275 0.055 Uiso 0.2220(19) 1 calc GR . P A 3
H15R H 0.017574 0.851303 0.121787 0.055 Uiso 0.2220(19) 1 calc GR . P A 3
Mn1C Mn 1.24777(2) 0.52827(2) 0.70727(2) 0.01617(5) Uani 1 1 d D U . . .
Si1C Si 1.25068(5) 0.62662(3) 0.78051(3) 0.02295(10) Uani 1 1 d D U . . .
H1CA H 1.140(2) 0.6915(15) 0.7700(14) 0.037(6) Uiso 1 1 d . . . . .
H1CB H 1.350(2) 0.6797(14) 0.7639(14) 0.037(6) Uiso 1 1 d . . . . .
N1C N 1.2675(2) 0.40160(11) 0.86271(11) 0.0408(4) Uani 1 1 d . U . . .
C1C C 1.26102(17) 0.45149(11) 0.80167(10) 0.0232(3) Uani 1 1 d . U . . .
C2C C 1.2852(3) 0.33951(17) 0.93478(16) 0.0654(8) Uani 1 1 d D U . . .
P1C P 1.03213(12) 0.55137(11) 0.72286(9) 0.0211(2) Uani 0.7016(8) 1 d D U P B 1
P2C P 1.20766(6) 0.43558(4) 0.64491(4) 0.02196(12) Uani 0.7016(8) 1 d D U P B 1
C10C C 0.9637(3) 0.5469(2) 0.82100(13) 0.0301(7) Uani 0.7016(8) 1 d D U P B 1
H10A H 1.004380 0.497394 0.857204 0.045 Uiso 0.7016(8) 1 calc GR . P B 1
H10B H 0.871414 0.547080 0.819155 0.045 Uiso 0.7016(8) 1 calc GR . P B 1
H10C H 0.979702 0.594032 0.837967 0.045 Uiso 0.7016(8) 1 calc GR . P B 1
C11C C 0.9253(3) 0.64483(17) 0.66845(17) 0.0382(7) Uani 0.7016(8) 1 d D U P B 1
H11A H 0.951486 0.692560 0.679467 0.057 Uiso 0.7016(8) 1 calc GR . P B 1
H11B H 0.836599 0.642017 0.684339 0.057 Uiso 0.7016(8) 1 calc GR . P B 1
H11C H 0.932246 0.648650 0.613171 0.057 Uiso 0.7016(8) 1 calc GR . P B 1
C12C C 0.9566(3) 0.4706(2) 0.6956(2) 0.0332(4) Uani 0.7016(8) 1 d D U P B 1
H12A H 0.963025 0.421980 0.739254 0.040 Uiso 0.7016(8) 1 calc R . P B 1
H12B H 0.865036 0.490638 0.682621 0.040 Uiso 0.7016(8) 1 calc R . P B 1
C13C C 1.02962(18) 0.44890(17) 0.62407(15) 0.0332(4) Uani 0.7016(8) 1 d D U P B
1
H13A H 1.005977 0.492824 0.577131 0.040 Uiso 0.7016(8) 1 calc R . P B 1
H13B H 1.007041 0.398357 0.615909 0.040 Uiso 0.7016(8) 1 calc R . P B 1
C14C C 1.2358(3) 0.32585(13) 0.69931(17) 0.0337(7) Uani 0.7016(8) 1 d D U P B 1
H14A H 1.327333 0.308055 0.710675 0.051 Uiso 0.7016(8) 1 calc GR . P B 1
H14B H 1.206524 0.293234 0.667997 0.051 Uiso 0.7016(8) 1 calc GR . P B 1
H14C H 1.188257 0.319216 0.747537 0.051 Uiso 0.7016(8) 1 calc GR . P B 1
C15C C 1.2727(3) 0.42109(18) 0.54955(13) 0.0362(6) Uani 0.7016(8) 1 d D U P B 1
H15A H 1.264850 0.473648 0.511991 0.054 Uiso 0.7016(8) 1 calc GR . P B 1
H15B H 1.224133 0.385819 0.531302 0.054 Uiso 0.7016(8) 1 calc GR . P B 1
H15C H 1.362974 0.396293 0.555842 0.054 Uiso 0.7016(8) 1 calc GR . P B 1
P3C P 1.46281(18) 0.51158(16) 0.69928(18) 0.0209(2) Uani 0.4778(18) 1 d D U P B
1
P4C P 1.25174(14) 0.63131(9) 0.59493(8) 0.0198(3) Uani 0.4778(18) 1 d D U P B 1
C6C C 1.2594(8) 0.5857(2) 0.89296(13) 0.0313(10) Uani 0.740(3) 1 d D U P C 1
H6CA H 1.196255 0.548443 0.907672 0.038 Uiso 0.740(3) 1 calc R . P C 1
H6CB H 1.345072 0.552912 0.906246 0.038 Uiso 0.740(3) 1 calc R . P C 1
C7C C 1.2370(3) 0.64524(17) 0.94416(14) 0.0331(6) Uani 0.740(3) 1 d D U P C 1
H7CA H 1.156052 0.682727 0.928020 0.040 Uiso 0.740(3) 1 calc R . P C 1
H7CB H 1.307138 0.677770 0.936123 0.040 Uiso 0.740(3) 1 calc R . P C 1
C8C C 1.2300(4) 0.60378(17) 1.03107(14) 0.0392(6) Uani 0.740(3) 1 d D U P C 1
H8CA H 1.163765 0.568404 1.038681 0.047 Uiso 0.740(3) 1 calc R . P C 1
H8CB H 1.313093 0.569053 1.047998 0.047 Uiso 0.740(3) 1 calc R . P C 1
C9C C 1.1989(5) 0.6638(2) 1.0820(2) 0.0615(10) Uani 0.740(3) 1 d D U P C 1
H9CA H 1.117666 0.699186 1.064992 0.092 Uiso 0.740(3) 1 calc GR . P C 1
H9CB H 1.267243 0.696476 1.077701 0.092 Uiso 0.740(3) 1 calc GR . P C 1
H9CC H 1.192031 0.633808 1.135643 0.092 Uiso 0.740(3) 1 calc GR . P C 1
C16C C 1.5642(6) 0.5093(4) 0.7840(2) 0.0334(8) Uani 0.4778(18) 1 d D U P B 1
H16A H 1.535265 0.557641 0.802780 0.050 Uiso 0.4778(18) 1 calc GR . P B 1
H16B H 1.653758 0.508192 0.768367 0.050 Uiso 0.4778(18) 1 calc GR . P B 1
H16C H 1.556564 0.460944 0.825071 0.050 Uiso 0.4778(18) 1 calc GR . P B 1
C17C C 1.5568(5) 0.4223(2) 0.6700(3) 0.0324(7) Uani 0.4778(18) 1 d D U P B 1
H17A H 1.544717 0.372413 0.707839 0.049 Uiso 0.4778(18) 1 calc GR . P B 1
H17B H 1.647794 0.427108 0.667509 0.049 Uiso 0.4778(18) 1 calc GR . P B 1
H17C H 1.527023 0.420790 0.619358 0.049 Uiso 0.4778(18) 1 calc GR . P B 1
C18C C 1.5172(3) 0.5977(2) 0.62422(19) 0.0293(5) Uani 0.4778(18) 1 d D U P B 1
H18A H 1.518926 0.644581 0.646121 0.035 Uiso 0.4778(18) 1 calc R . P B 1
H18B H 1.604288 0.580508 0.606598 0.035 Uiso 0.4778(18) 1 calc R . P B 1
C19C C 1.4193(2) 0.6213(2) 0.55507(16) 0.0293(5) Uani 0.4778(18) 1 d D U P B 1
H19A H 1.431651 0.579124 0.526012 0.035 Uiso 0.4778(18) 1 calc R . P B 1
H19B H 1.432874 0.673145 0.519681 0.035 Uiso 0.4778(18) 1 calc R . P B 1
C20C C 1.2258(5) 0.74112(19) 0.5966(3) 0.0332(8) Uani 0.4778(18) 1 d D U P B 1
H20A H 1.137631 0.757062 0.611597 0.050 Uiso 0.4778(18) 1 calc GR . P B 1
H20B H 1.241116 0.774252 0.545253 0.050 Uiso 0.4778(18) 1 calc GR . P B 1
H20C H 1.285123 0.749147 0.633653 0.050 Uiso 0.4778(18) 1 calc GR . P B 1
C21C C 1.1576(3) 0.6441(3) 0.50431(17) 0.0354(9) Uani 0.4778(18) 1 d D U P B 1
H21A H 1.156784 0.590997 0.494497 0.053 Uiso 0.4778(18) 1 calc GR . P B 1
H21B H 1.197274 0.678083 0.460977 0.053 Uiso 0.4778(18) 1 calc GR . P B 1
H21C H 1.069661 0.669759 0.510261 0.053 Uiso 0.4778(18) 1 calc GR . P B 1
C3E C 1.180(6) 0.286(5) 0.930(7) 0.137(3) Uani 0.045(3) 1 d D U P D 1
H3EA H 1.184469 0.241963 0.976900 0.206 Uiso 0.045(3) 1 calc R . P D 1
H3EB H 1.095494 0.319625 0.925689 0.206 Uiso 0.045(3) 1 calc R . P D 1
H3EC H 1.195554 0.263804 0.885192 0.206 Uiso 0.045(3) 1 calc R . P D 1
C4E C 1.264(8) 0.394(4) 0.994(4) 0.110(4) Uani 0.045(3) 1 d D U P D 1
H4EA H 1.273038 0.359170 1.046269 0.166 Uiso 0.045(3) 1 calc R . P D 1
H4EB H 1.327332 0.430181 0.985219 0.166 Uiso 0.045(3) 1 calc R . P D 1
H4EC H 1.177720 0.425531 0.986493 0.166 Uiso 0.045(3) 1 calc R . P D 1
C5E C 1.428(3) 0.306(4) 0.918(4) 0.0682(14) Uani 0.045(3) 1 d D U P D 1
H5EA H 1.462047 0.260985 0.960742 0.102 Uiso 0.045(3) 1 calc R . P D 1
H5EB H 1.430059 0.286959 0.870538 0.102 Uiso 0.045(3) 1 calc R . P D 1
H5EC H 1.479638 0.349090 0.910877 0.102 Uiso 0.045(3) 1 calc R . P D 1
P1D P 1.0339(3) 0.5424(3) 0.7151(2) 0.0211(2) Uani 0.2984(8) 1 d D U P B 2
P2D P 1.21381(19) 0.62754(16) 0.59463(14) 0.0198(3) Uani 0.2984(8) 1 d D U P B
2
C10D C 0.9437(8) 0.5561(6) 0.8040(3) 0.0301(7) Uani 0.2984(8) 1 d D U P B 2
H10D H 0.961420 0.506169 0.844897 0.045 Uiso 0.2984(8) 1 calc GR . P B 2
H10E H 0.851736 0.568905 0.792381 0.045 Uiso 0.2984(8) 1 calc GR . P B 2
H10F H 0.970807 0.600489 0.820866 0.045 Uiso 0.2984(8) 1 calc GR . P B 2
C11D C 0.9436(8) 0.4662(4) 0.6919(5) 0.0332(4) Uani 0.2984(8) 1 d D U P B 2
H11D H 0.969181 0.457873 0.641290 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
H11E H 0.851610 0.486227 0.691460 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
H11F H 0.963136 0.414884 0.730985 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
C12D C 0.9575(4) 0.6371(3) 0.6424(3) 0.0382(7) Uani 0.2984(8) 1 d D U P B 2
H12C H 0.868239 0.633015 0.631322 0.046 Uiso 0.2984(8) 1 calc R . P B 2
H12D H 0.956549 0.685201 0.662892 0.046 Uiso 0.2984(8) 1 calc R . P B 2
C13D C 1.0390(3) 0.6450(4) 0.5670(2) 0.0382(7) Uani 0.2984(8) 1 d D U P B 2
H13C H 1.015085 0.699553 0.532345 0.046 Uiso 0.2984(8) 1 calc R . P B 2
H13D H 1.022515 0.604584 0.539694 0.046 Uiso 0.2984(8) 1 calc R . P B 2
C14D C 1.2377(8) 0.7343(3) 0.5882(5) 0.0332(8) Uani 0.2984(8) 1 d D U P B 2
H14D H 1.194340 0.752715 0.631094 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
H14E H 1.201973 0.769625 0.539443 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
H14F H 1.329344 0.736246 0.590786 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
C15D C 1.2884(5) 0.6186(4) 0.5003(2) 0.0354(9) Uani 0.2984(8) 1 d D U P B 2
H15D H 1.378643 0.624693 0.500938 0.053 Uiso 0.2984(8) 1 calc GR . P B 2
H15E H 1.243537 0.661012 0.458425 0.053 Uiso 0.2984(8) 1 calc GR . P B 2
H15F H 1.281955 0.565495 0.492222 0.053 Uiso 0.2984(8) 1 calc GR . P B 2
P3D P 1.4653(3) 0.5185(3) 0.7081(3) 0.0209(2) Uani 0.2984(8) 1 d D U P B 2
P4D P 1.28797(15) 0.42146(9) 0.65034(9) 0.02196(12) Uani 0.2984(8) 1 d D U P B
2
C16D C 1.5529(8) 0.5073(5) 0.8007(3) 0.0334(8) Uani 0.2984(8) 1 d D U P B 2
H16D H 1.539225 0.559237 0.814645 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
H16E H 1.644532 0.490528 0.794071 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
H16F H 1.520534 0.466494 0.841578 0.050 Uiso 0.2984(8) 1 calc GR . P B 2
C17D C 1.5547(6) 0.5947(3) 0.6440(3) 0.0293(5) Uani 0.2984(8) 1 d D U P B 2
H17D H 1.527366 0.603574 0.590508 0.044 Uiso 0.2984(8) 1 calc GR . P B 2
H17E H 1.646729 0.574350 0.648852 0.044 Uiso 0.2984(8) 1 calc GR . P B 2
H17F H 1.536593 0.645765 0.659374 0.044 Uiso 0.2984(8) 1 calc GR . P B 2
C18D C 1.5453(4) 0.4230(3) 0.6811(4) 0.0324(7) Uani 0.2984(8) 1 d D U P B 2
H18C H 1.631890 0.429558 0.660775 0.039 Uiso 0.2984(8) 1 calc R . P B 2
H18D H 1.553605 0.376458 0.726805 0.039 Uiso 0.2984(8) 1 calc R . P B 2
C19D C 1.4595(3) 0.4079(3) 0.6178(3) 0.0324(7) Uani 0.2984(8) 1 d D U P B 2
H19C H 1.485889 0.352495 0.611236 0.039 Uiso 0.2984(8) 1 calc R . P B 2
H19D H 1.468777 0.446848 0.567887 0.039 Uiso 0.2984(8) 1 calc R . P B 2
C20D C 1.2815(6) 0.3178(3) 0.7139(4) 0.0337(7) Uani 0.2984(8) 1 d D U P B 2
H20D H 1.342394 0.306466 0.756700 0.051 Uiso 0.2984(8) 1 calc GR . P B 2
H20E H 1.303711 0.277436 0.683951 0.051 Uiso 0.2984(8) 1 calc GR . P B 2
H20F H 1.194916 0.315333 0.734142 0.051 Uiso 0.2984(8) 1 calc GR . P B 2
C21D C 1.2036(5) 0.4105(4) 0.5641(2) 0.0362(6) Uani 0.2984(8) 1 d D U P B 2
H21D H 1.119923 0.395029 0.579385 0.054 Uiso 0.2984(8) 1 calc GR . P B 2
H21E H 1.254896 0.368751 0.543010 0.054 Uiso 0.2984(8) 1 calc GR . P B 2
H21F H 1.192011 0.462100 0.525023 0.054 Uiso 0.2984(8) 1 calc GR . P B 2
C3D C 1.3879(18) 0.2668(8) 0.9289(8) 0.110(4) Uani 0.314(3) 1 d D U P D 2
H3DA H 1.397160 0.226813 0.978682 0.166 Uiso 0.314(3) 1 calc GR . P D 2
H3DB H 1.469777 0.285412 0.914612 0.166 Uiso 0.314(3) 1 calc GR . P D 2
H3DC H 1.361678 0.242040 0.889671 0.166 Uiso 0.314(3) 1 calc GR . P D 2
C4D C 1.1479(14) 0.3037(11) 0.9288(12) 0.137(3) Uani 0.314(3) 1 d D U P D 2
H4DA H 1.151733 0.279423 0.884892 0.206 Uiso 0.314(3) 1 calc GR . P D 2
H4DB H 1.075613 0.348132 0.921892 0.206 Uiso 0.314(3) 1 calc GR . P D 2
H4DC H 1.136705 0.262672 0.976207 0.206 Uiso 0.314(3) 1 calc GR . P D 2
C5D C 1.2935(19) 0.3595(7) 1.0056(6) 0.094(2) Uani 0.314(3) 1 d D U P D 2
H5DA H 1.363176 0.390771 1.003787 0.140 Uiso 0.314(3) 1 calc GR . P D 2
H5DB H 1.310390 0.309882 1.046987 0.140 Uiso 0.314(3) 1 calc GR . P D 2
H5DC H 1.212655 0.391823 1.015247 0.140 Uiso 0.314(3) 1 calc GR . P D 2
C6D C 1.275(3) 0.5951(5) 0.8905(3) 0.0313(10) Uani 0.260(3) 1 d D U P C 2
H6DA H 1.202472 0.568969 0.914512 0.038 Uiso 0.260(3) 1 calc R . P C 2
H6DB H 1.354093 0.554777 0.903278 0.038 Uiso 0.260(3) 1 calc R . P C 2
C7D C 1.2859(10) 0.6683(4) 0.9253(4) 0.0331(6) Uani 0.260(3) 1 d D U P C 2
H7DA H 1.364913 0.689467 0.905377 0.040 Uiso 0.260(3) 1 calc R . P C 2
H7DB H 1.212950 0.711529 0.905123 0.040 Uiso 0.260(3) 1 calc R . P C 2
C8D C 1.2881(8) 0.6531(5) 1.0143(3) 0.0392(6) Uani 0.260(3) 1 d D U P C 2
H8DA H 1.350589 0.603961 1.036269 0.047 Uiso 0.260(3) 1 calc R . P C 2
H8DB H 1.317019 0.699243 1.028116 0.047 Uiso 0.260(3) 1 calc R . P C 2
C9D C 1.1569(9) 0.6422(7) 1.0500(6) 0.0615(10) Uani 0.260(3) 1 d D U P C 2
H9DA H 1.123936 0.600095 1.032418 0.092 Uiso 0.260(3) 1 calc GR . P C 2
H9DB H 1.097544 0.693277 1.034114 0.092 Uiso 0.260(3) 1 calc GR . P C 2
H9DC H 1.165238 0.626457 1.106152 0.092 Uiso 0.260(3) 1 calc GR . P C 2
C3C C 1.4287(7) 0.3422(6) 0.9605(5) 0.137(3) Uani 0.641(3) 1 d D U P D 3
H3CA H 1.449039 0.303848 1.010574 0.206 Uiso 0.641(3) 1 calc GR . P D 3
H3CB H 1.434844 0.396868 0.964492 0.206 Uiso 0.641(3) 1 calc GR . P D 3
H3CC H 1.489321 0.327513 0.922176 0.206 Uiso 0.641(3) 1 calc GR . P D 3
C4C C 1.2631(9) 0.2593(3) 0.9284(3) 0.094(2) Uani 0.641(3) 1 d D U P D 3
H4CA H 1.289986 0.218746 0.976291 0.140 Uiso 0.641(3) 1 calc GR . P D 3
H4CC H 1.312694 0.244814 0.885549 0.140 Uiso 0.641(3) 1 calc GR . P D 3
H4CB H 1.171924 0.261058 0.919042 0.140 Uiso 0.641(3) 1 calc GR . P D 3
C5C C 1.1940(6) 0.3723(3) 0.9979(3) 0.0682(14) Uani 0.641(3) 1 d D U P D 3
H5CA H 1.218544 0.422424 1.004278 0.102 Uiso 0.641(3) 1 calc GR . P D 3
H5CB H 1.203573 0.331541 1.047188 0.102 Uiso 0.641(3) 1 calc GR . P D 3
H5CC H 1.104745 0.382786 0.980434 0.102 Uiso 0.641(3) 1 calc GR . P D 3
P1E P 1.4647(3) 0.5023(3) 0.7052(3) 0.0209(2) Uani 0.2238(18) 1 d D U P B 3
P2E P 1.2686(3) 0.6348(2) 0.6031(2) 0.0198(3) Uani 0.2238(18) 1 d D U P B 3
C10E C 1.5536(9) 0.3990(3) 0.7064(5) 0.0324(7) Uani 0.2238(18) 1 d D U P B 3
H10G H 1.534605 0.360599 0.753956 0.049 Uiso 0.2238(18) 1 calc GR . P B 3
H10H H 1.645643 0.400467 0.703840 0.049 Uiso 0.2238(18) 1 calc GR . P B 3
H10I H 1.526852 0.382061 0.662053 0.049 Uiso 0.2238(18) 1 calc GR . P B 3
C11E C 1.5624(13) 0.5246(7) 0.7804(4) 0.0334(8) Uani 0.2238(18) 1 d D U P B 3
H11G H 1.550695 0.583104 0.774642 0.050 Uiso 0.2238(18) 1 calc GR . P B 3
H11H H 1.652960 0.504283 0.774135 0.050 Uiso 0.2238(18) 1 calc GR . P B 3
H11I H 1.534594 0.498015 0.831601 0.050 Uiso 0.2238(18) 1 calc GR . P B 3
C12E C 1.5289(4) 0.5642(3) 0.6146(3) 0.0293(5) Uani 0.2238(18) 1 d D U P B 3
H12E H 1.618338 0.570068 0.623044 0.035 Uiso 0.2238(18) 1 calc R . P B 3
H12F H 1.527629 0.537032 0.572324 0.035 Uiso 0.2238(18) 1 calc R . P B 3
C13E C 1.4426(4) 0.6497(3) 0.5925(4) 0.0293(5) Uani 0.2238(18) 1 d D U P B 3
H13E H 1.459107 0.678031 0.538866 0.035 Uiso 0.2238(18) 1 calc R . P B 3
H13F H 1.462316 0.682898 0.626868 0.035 Uiso 0.2238(18) 1 calc R . P B 3
C14E C 1.2330(8) 0.6325(6) 0.5016(3) 0.0354(9) Uani 0.2238(18) 1 d D U P B 3
H14G H 1.292186 0.588948 0.487419 0.053 Uiso 0.2238(18) 1 calc GR . P B 3
H14H H 1.243389 0.684385 0.466368 0.053 Uiso 0.2238(18) 1 calc GR . P B 3
H14I H 1.144938 0.623143 0.498134 0.053 Uiso 0.2238(18) 1 calc GR . P B 3
C15E C 1.1905(7) 0.7423(4) 0.5964(7) 0.0332(8) Uani 0.2238(18) 1 d D U P B 3
H15G H 1.099745 0.748611 0.583250 0.050 Uiso 0.2238(18) 1 calc GR . P B 3
H15H H 1.232355 0.779118 0.556414 0.050 Uiso 0.2238(18) 1 calc GR . P B 3
H15I H 1.198936 0.755100 0.645912 0.050 Uiso 0.2238(18) 1 calc GR . P B 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si1 2.3553(6) . ?
Mn1 C1 1.8376(17) . ?
Mn1 P1 2.1907(12) . ?
Mn1 P2 2.2708(11) . ?
Mn1 P3 2.2649(8) . ?
Mn1 P4 2.2304(13) . ?
Mn1 P1A 2.253(2) . ?
Mn1 P2A 2.1979(12) . ?
Mn1 P3A 2.237(3) . ?
Mn1 P4A 2.171(3) . ?
Mn1 P1B 2.199(3) . ?
Mn1 P2B 2.249(3) . ?
Si1 H1A 1.48(2) . ?
Si1 H1B 1.43(3) . ?
Si1 C6 1.914(2) . ?
N1 C1 1.180(2) . ?
N1 C2 1.447(2) . ?
C2 C3 1.509(4) . ?
C2 C4 1.513(4) . ?
C2 C5 1.522(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.519(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.518(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
P1 C10 1.834(2) . ?
P1 C11 1.842(2) . ?
P1 C12 1.846(2) . ?
P2 C13 1.868(2) . ?
P2 C14 1.8471(19) . ?
P2 C15 1.8503(19) . ?
C10 H10J 0.9600 . ?
C10 H10K 0.9600 . ?
C10 H10L 0.9600 . ?
C11 H11J 0.9600 . ?
C11 H11K 0.9600 . ?
C11 H11L 0.9600 . ?
C12 H12G 0.9700 . ?
C12 H12H 0.9700 . ?
C12 C13 1.544(3) . ?
C13 H13G 0.9700 . ?
C13 H13H 0.9700 . ?
C14 H14J 0.9600 . ?
C14 H14K 0.9600 . ?
C14 H14L 0.9600 . ?
C15 H15J 0.9600 . ?
C15 H15K 0.9600 . ?
C15 H15L 0.9600 . ?
P3 C16 1.8473(19) . ?
P3 C17 1.8457(19) . ?
P3 C18 1.8631(19) . ?
P4 C19 1.850(2) . ?
P4 C20 1.8410(19) . ?
P4 C21 1.838(2) . ?
C16 H16G 0.9600 . ?
C16 H16H 0.9600 . ?
C16 H16I 0.9600 . ?
C17 H17G 0.9600 . ?
C17 H17H 0.9600 . ?
C17 H17I 0.9600 . ?
C18 H18E 0.9700 . ?
C18 H18F 0.9700 . ?
C18 C19 1.542(3) . ?
C19 H19E 0.9700 . ?
C19 H19F 0.9700 . ?
C20 H20G 0.9600 . ?
C20 H20H 0.9600 . ?
C20 H20I 0.9600 . ?
C21 H21G 0.9600 . ?
C21 H21H 0.9600 . ?
C21 H21I 0.9600 . ?
P1A C10A 1.838(2) . ?
P1A C11A 1.843(2) . ?
P1A C12A 1.851(2) . ?
P2A C13A 1.861(2) . ?
P2A C14A 1.846(2) . ?
P2A C15A 1.846(2) . ?
C10A H10M 0.9600 . ?
C10A H10N 0.9600 . ?
C10A H10O 0.9600 . ?
C11A H11M 0.9600 . ?
C11A H11N 0.9600 . ?
C11A H11O 0.9600 . ?
C12A H12I 0.9700 . ?
C12A H12J 0.9700 . ?
C12A C13A 1.542(3) . ?
C13A H13I 0.9700 . ?
C13A H13J 0.9700 . ?
C14A H14M 0.9600 . ?
C14A H14N 0.9600 . ?
C14A H14O 0.9600 . ?
C15A H15M 0.9600 . ?
C15A H15N 0.9600 . ?
C15A H15O 0.9600 . ?
P3A C16A 1.847(2) . ?
P3A C17A 1.846(2) . ?
P3A C18A 1.863(2) . ?
P4A C19A 1.847(2) . ?
P4A C20A 1.841(2) . ?
P4A C21A 1.837(2) . ?
C16A H16J 0.9600 . ?
C16A H16K 0.9600 . ?
C16A H16L 0.9600 . ?
C17A H17J 0.9600 . ?
C17A H17K 0.9600 . ?
C17A H17L 0.9600 . ?
C18A H18G 0.9700 . ?
C18A H18H 0.9700 . ?
C18A C19A 1.540(3) . ?
C19A H19G 0.9700 . ?
C19A H19H 0.9700 . ?
C20A H20J 0.9600 . ?
C20A H20K 0.9600 . ?
C20A H20L 0.9600 . ?
C21A H21J 0.9600 . ?
C21A H21K 0.9600 . ?
C21A H21L 0.9600 . ?
P1B C10B 1.845(2) . ?
P1B C11B 1.845(2) . ?
P1B C12B 1.861(2) . ?
P2B C13B 1.848(2) . ?
P2B C14B 1.842(2) . ?
P2B C15B 1.839(2) . ?
C10B H10P 0.9600 . ?
C10B H10Q 0.9600 . ?
C10B H10R 0.9600 . ?
C11B H11P 0.9600 . ?
C11B H11Q 0.9600 . ?
C11B H11R 0.9600 . ?
C12B H12K 0.9700 . ?
C12B H12L 0.9700 . ?
C12B C13B 1.540(3) . ?
C13B H13K 0.9700 . ?
C13B H13L 0.9700 . ?
C14B H14P 0.9600 . ?
C14B H14Q 0.9600 . ?
C14B H14R 0.9600 . ?
C15B H15P 0.9600 . ?
C15B H15Q 0.9600 . ?
C15B H15R 0.9600 . ?
Mn1C Si1C 2.3561(5) . ?
Mn1C C1C 1.8283(17) . ?
Mn1C P1C 2.2300(12) . ?
Mn1C P2C 2.2279(6) . ?
Mn1C P3C 2.2093(18) . ?
Mn1C P4C 2.2905(13) . ?
Mn1C P1D 2.198(3) . ?
Mn1C P2D 2.249(2) . ?
Mn1C P3D 2.238(2) . ?
Mn1C P4D 2.2592(14) . ?
Mn1C P1E 2.224(3) . ?
Mn1C P2E 2.261(3) . ?
Si1C H1CA 1.44(2) . ?
Si1C H1CB 1.45(2) . ?
Si1C C6C 1.925(2) . ?
Si1C C6D 1.887(4) . ?
N1C C1C 1.185(2) . ?
N1C C2C 1.425(3) . ?
C2C C3E 1.541(16) . ?
C2C C4E 1.540(16) . ?
C2C C5E 1.546(16) . ?
C2C C3D 1.516(10) . ?
C2C C4D 1.655(10) . ?
C2C C5D 1.380(10) . ?
C2C C3C 1.582(6) . ?
C2C C4C 1.449(6) . ?
C2C C5C 1.586(6) . ?
P1C C10C 1.8360(19) . ?
P1C C11C 1.8404(19) . ?
P1C C12C 1.8516(19) . ?
P2C C13C 1.8621(18) . ?
P2C C14C 1.8468(18) . ?
P2C C15C 1.8488(18) . ?
C10C H10A 0.9600 . ?
C10C H10B 0.9600 . ?
C10C H10C 0.9600 . ?
C11C H11A 0.9600 . ?
C11C H11B 0.9600 . ?
C11C H11C 0.9600 . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C12C C13C 1.543(3) . ?
C13C H13A 0.9700 . ?
C13C H13B 0.9700 . ?
C14C H14A 0.9600 . ?
C14C H14B 0.9600 . ?
C14C H14C 0.9600 . ?
C15C H15A 0.9600 . ?
C15C H15B 0.9600 . ?
C15C H15C 0.9600 . ?
P3C C16C 1.841(2) . ?
P3C C17C 1.842(2) . ?
P3C C18C 1.858(2) . ?
P4C C19C 1.854(2) . ?
P4C C20C 1.846(2) . ?
P4C C21C 1.844(2) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C C7C 1.501(3) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C C8C 1.519(3) . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C8C C9C 1.509(3) . ?
C9C H9CA 0.9600 . ?
C9C H9CB 0.9600 . ?
C9C H9CC 0.9600 . ?
C16C H16A 0.9600 . ?
C16C H16B 0.9600 . ?
C16C H16C 0.9600 . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C18C H18A 0.9700 . ?
C18C H18B 0.9700 . ?
C18C C19C 1.541(3) . ?
C19C H19A 0.9700 . ?
C19C H19B 0.9700 . ?
C20C H20A 0.9600 . ?
C20C H20B 0.9600 . ?
C20C H20C 0.9600 . ?
C21C H21A 0.9600 . ?
C21C H21B 0.9600 . ?
C21C H21C 0.9600 . ?
C3E H3EA 0.9600 . ?
C3E H3EB 0.9600 . ?
C3E H3EC 0.9600 . ?
C4E H4EA 0.9600 . ?
C4E H4EB 0.9600 . ?
C4E H4EC 0.9600 . ?
C5E H5EA 0.9600 . ?
C5E H5EB 0.9600 . ?
C5E H5EC 0.9600 . ?
P1D C10D 1.844(2) . ?
P1D C11D 1.845(2) . ?
P1D C12D 1.860(2) . ?
P2D C13D 1.851(2) . ?
P2D C14D 1.844(2) . ?
P2D C15D 1.842(2) . ?
C10D H10D 0.9600 . ?
C10D H10E 0.9600 . ?
C10D H10F 0.9600 . ?
C11D H11D 0.9600 . ?
C11D H11E 0.9600 . ?
C11D H11F 0.9600 . ?
C12D H12C 0.9700 . ?
C12D H12D 0.9700 . ?
C12D C13D 1.540(3) . ?
C13D H13C 0.9700 . ?
C13D H13D 0.9700 . ?
C14D H14D 0.9600 . ?
C14D H14E 0.9600 . ?
C14D H14F 0.9600 . ?
C15D H15D 0.9600 . ?
C15D H15E 0.9600 . ?
C15D H15F 0.9600 . ?
P3D C16D 1.844(2) . ?
P3D C17D 1.844(2) . ?
P3D C18D 1.861(2) . ?
P4D C19D 1.850(2) . ?
P4D C20D 1.843(2) . ?
P4D C21D 1.838(2) . ?
C16D H16D 0.9600 . ?
C16D H16E 0.9600 . ?
C16D H16F 0.9600 . ?
C17D H17D 0.9600 . ?
C17D H17E 0.9600 . ?
C17D H17F 0.9600 . ?
C18D H18C 0.9700 . ?
C18D H18D 0.9700 . ?
C18D C19D 1.542(3) . ?
C19D H19C 0.9700 . ?
C19D H19D 0.9700 . ?
C20D H20D 0.9600 . ?
C20D H20E 0.9600 . ?
C20D H20F 0.9600 . ?
C21D H21D 0.9600 . ?
C21D H21E 0.9600 . ?
C21D H21F 0.9600 . ?
C3D H3DA 0.9600 . ?
C3D H3DB 0.9600 . ?
C3D H3DC 0.9600 . ?
C4D H4DA 0.9600 . ?
C4D H4DB 0.9600 . ?
C4D H4DC 0.9600 . ?
C5D H5DA 0.9600 . ?
C5D H5DB 0.9600 . ?
C5D H5DC 0.9600 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C7D 1.537(4) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C7D C8D 1.523(4) . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
C8D C9D 1.502(5) . ?
C9D H9DA 0.9600 . ?
C9D H9DB 0.9600 . ?
C9D H9DC 0.9600 . ?
C3C H3CA 0.9600 . ?
C3C H3CB 0.9600 . ?
C3C H3CC 0.9600 . ?
C4C H4CA 0.9600 . ?
C4C H4CC 0.9600 . ?
C4C H4CB 0.9600 . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
P1E C10E 1.837(2) . ?
P1E C11E 1.840(2) . ?
P1E C12E 1.847(2) . ?
P2E C13E 1.862(2) . ?
P2E C14E 1.847(2) . ?
P2E C15E 1.848(2) . ?
C10E H10G 0.9600 . ?
C10E H10H 0.9600 . ?
C10E H10I 0.9600 . ?
C11E H11G 0.9600 . ?
C11E H11H 0.9600 . ?
C11E H11I 0.9600 . ?
C12E H12E 0.9700 . ?
C12E H12F 0.9700 . ?
C12E C13E 1.540(3) . ?
C13E H13E 0.9700 . ?
C13E H13F 0.9700 . ?
C14E H14G 0.9600 . ?
C14E H14H 0.9600 . ?
C14E H14I 0.9600 . ?
C15E H15G 0.9600 . ?
C15E H15H 0.9600 . ?
C15E H15I 0.9600 . ?

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
C1 Mn1 Si1 86.38(5) . . ?
C1 Mn1 P1 90.11(7) . . ?
C1 Mn1 P2 174.44(7) . . ?
C1 Mn1 P3 89.42(6) . . ?
C1 Mn1 P4 88.92(7) . . ?
C1 Mn1 P1A 85.70(9) . . ?
C1 Mn1 P2A 90.59(6) . . ?
C1 Mn1 P3A 166.78(13) . . ?
C1 Mn1 P4A 88.84(12) . . ?
C1 Mn1 P1B 90.10(14) . . ?
C1 Mn1 P2B 172.26(12) . . ?
P1 Mn1 Si1 92.31(3) . . ?
P1 Mn1 P2 85.12(5) . . ?
P1 Mn1 P3 99.67(4) . . ?
P1 Mn1 P4 176.24(7) . . ?
P2 Mn1 Si1 90.93(4) . . ?
P3 Mn1 Si1 167.32(3) . . ?
P3 Mn1 P2 94.21(5) . . ?
P4 Mn1 Si1 84.01(6) . . ?
P4 Mn1 P2 95.65(5) . . ?
P4 Mn1 P3 83.96(6) . . ?
P1A Mn1 Si1 81.34(5) . . ?
P2A Mn1 Si1 167.03(4) . . ?
P2A Mn1 P1A 85.87(6) . . ?
P2A Mn1 P3A 102.28(13) . . ?
P3A Mn1 Si1 81.71(13) . . ?
P3A Mn1 P1A 98.10(13) . . ?
P4A Mn1 Si1 95.64(12) . . ?
P4A Mn1 P1A 173.91(13) . . ?
P4A Mn1 P2A 96.90(12) . . ?
P4A Mn1 P3A 86.64(12) . . ?
P1B Mn1 Si1 88.94(19) . . ?
P1B Mn1 P2B 85.56(12) . . ?
P2B Mn1 Si1 87.13(13) . . ?
Mn1 Si1 H1A 117.4(9) . . ?
Mn1 Si1 H1B 119.4(12) . . ?
H1A Si1 H1B 97.0(15) . . ?
C6 Si1 Mn1 118.32(7) . . ?
C6 Si1 H1A 100.0(9) . . ?
C6 Si1 H1B 100.7(12) . . ?
C1 N1 C2 171.5(2) . . ?
N1 C1 Mn1 178.53(17) . . ?
N1 C2 C3 108.5(2) . . ?
N1 C2 C4 108.97(19) . . ?
N1 C2 C5 108.93(19) . . ?
C3 C2 C4 110.8(3) . . ?
C3 C2 C5 109.0(3) . . ?
C4 C2 C5 110.5(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 108.2 . . ?
Si1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 Si1 116.44(15) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.98(18) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 114.9(2) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 P1 Mn1 119.81(13) . . ?
C10 P1 C11 98.25(15) . . ?
C10 P1 C12 101.59(14) . . ?
C11 P1 Mn1 121.84(15) . . ?
C11 P1 C12 100.67(14) . . ?
C12 P1 Mn1 111.30(11) . . ?
C13 P2 Mn1 108.06(9) . . ?
C14 P2 Mn1 122.67(14) . . ?
C14 P2 C13 98.98(14) . . ?
C14 P2 C15 97.28(13) . . ?
C15 P2 Mn1 125.85(13) . . ?
C15 P2 C13 98.78(13) . . ?
P1 C10 H10J 109.5 . . ?
P1 C10 H10K 109.5 . . ?
P1 C10 H10L 109.5 . . ?
H10J C10 H10K 109.5 . . ?
H10J C10 H10L 109.5 . . ?
H10K C10 H10L 109.5 . . ?
P1 C11 H11J 109.5 . . ?
P1 C11 H11K 109.5 . . ?
P1 C11 H11L 109.5 . . ?
H11J C11 H11K 109.5 . . ?
H11J C11 H11L 109.5 . . ?
H11K C11 H11L 109.5 . . ?
P1 C12 H12G 110.4 . . ?
P1 C12 H12H 110.4 . . ?
H12G C12 H12H 108.6 . . ?
C13 C12 P1 106.56(17) . . ?
C13 C12 H12G 110.4 . . ?
C13 C12 H12H 110.4 . . ?
P2 C13 H13G 110.2 . . ?
P2 C13 H13H 110.2 . . ?
C12 C13 P2 107.70(17) . . ?
C12 C13 H13G 110.2 . . ?
C12 C13 H13H 110.2 . . ?
H13G C13 H13H 108.5 . . ?
P2 C14 H14J 109.5 . . ?
P2 C14 H14K 109.5 . . ?
P2 C14 H14L 109.5 . . ?
H14J C14 H14K 109.5 . . ?
H14J C14 H14L 109.5 . . ?
H14K C14 H14L 109.5 . . ?
P2 C15 H15J 109.5 . . ?
P2 C15 H15K 109.5 . . ?
P2 C15 H15L 109.5 . . ?
H15J C15 H15K 109.5 . . ?
H15J C15 H15L 109.5 . . ?
H15K C15 H15L 109.5 . . ?
C16 P3 Mn1 128.39(13) . . ?
C16 P3 C18 99.95(13) . . ?
C17 P3 Mn1 116.72(12) . . ?
C17 P3 C16 97.34(12) . . ?
C17 P3 C18 99.61(14) . . ?
C18 P3 Mn1 110.24(8) . . ?
C19 P4 Mn1 111.89(13) . . ?
C20 P4 Mn1 121.97(14) . . ?
C20 P4 C19 100.91(13) . . ?
C21 P4 Mn1 119.91(16) . . ?
C21 P4 C19 100.37(14) . . ?
C21 P4 C20 98.16(14) . . ?
P3 C16 H16G 109.5 . . ?
P3 C16 H16H 109.5 . . ?
P3 C16 H16I 109.5 . . ?
H16G C16 H16H 109.5 . . ?
H16G C16 H16I 109.5 . . ?
H16H C16 H16I 109.5 . . ?
P3 C17 H17G 109.5 . . ?
P3 C17 H17H 109.5 . . ?
P3 C17 H17I 109.5 . . ?
H17G C17 H17H 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
P3 C18 H18E 110.2 . . ?
P3 C18 H18F 110.2 . . ?
H18E C18 H18F 108.5 . . ?
C19 C18 P3 107.40(17) . . ?
C19 C18 H18E 110.2 . . ?
C19 C18 H18F 110.2 . . ?
P4 C19 H19E 110.0 . . ?
P4 C19 H19F 110.0 . . ?
C18 C19 P4 108.61(18) . . ?
C18 C19 H19E 110.0 . . ?
C18 C19 H19F 110.0 . . ?
H19E C19 H19F 108.3 . . ?
P4 C20 H20G 109.5 . . ?
P4 C20 H20H 109.5 . . ?
P4 C20 H20I 109.5 . . ?
H20G C20 H20H 109.5 . . ?
H20G C20 H20I 109.5 . . ?
H20H C20 H20I 109.5 . . ?
P4 C21 H21G 109.5 . . ?
P4 C21 H21H 109.5 . . ?
P4 C21 H21I 109.5 . . ?
H21G C21 H21H 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
C10A P1A Mn1 122.3(2) . . ?
C10A P1A C11A 97.91(17) . . ?
C10A P1A C12A 100.30(17) . . ?
C11A P1A Mn1 123.3(2) . . ?
C11A P1A C12A 100.25(16) . . ?
C12A P1A Mn1 108.66(14) . . ?
C13A P2A Mn1 110.25(12) . . ?
C14A P2A Mn1 118.86(18) . . ?
C14A P2A C13A 99.82(16) . . ?
C14A P2A C15A 97.68(16) . . ?
C15A P2A Mn1 126.02(17) . . ?
C15A P2A C13A 99.90(16) . . ?
P1A C10A H10M 109.5 . . ?
P1A C10A H10N 109.5 . . ?
P1A C10A H10O 109.5 . . ?
H10M C10A H10N 109.5 . . ?
H10M C10A H10O 109.5 . . ?
H10N C10A H10O 109.5 . . ?
P1A C11A H11M 109.5 . . ?
P1A C11A H11N 109.5 . . ?
P1A C11A H11O 109.5 . . ?
H11M C11A H11N 109.5 . . ?
H11M C11A H11O 109.5 . . ?
H11N C11A H11O 109.5 . . ?
P1A C12A H12I 110.0 . . ?
P1A C12A H12J 110.0 . . ?
H12I C12A H12J 108.4 . . ?
C13A C12A P1A 108.4(2) . . ?
C13A C12A H12I 110.0 . . ?
C13A C12A H12J 110.0 . . ?
P2A C13A H13I 110.2 . . ?
P2A C13A H13J 110.2 . . ?
C12A C13A P2A 107.4(2) . . ?
C12A C13A H13I 110.2 . . ?
C12A C13A H13J 110.2 . . ?
H13I C13A H13J 108.5 . . ?
P2A C14A H14M 109.5 . . ?
P2A C14A H14N 109.5 . . ?
P2A C14A H14O 109.5 . . ?
H14M C14A H14N 109.5 . . ?
H14M C14A H14O 109.5 . . ?
H14N C14A H14O 109.5 . . ?
P2A C15A H15M 109.5 . . ?
P2A C15A H15N 109.5 . . ?
P2A C15A H15O 109.5 . . ?
H15M C15A H15N 109.5 . . ?
H15M C15A H15O 109.5 . . ?
H15N C15A H15O 109.5 . . ?
C16A P3A Mn1 126.1(4) . . ?
C16A P3A C18A 99.63(18) . . ?
C17A P3A Mn1 121.5(4) . . ?
C17A P3A C16A 97.59(18) . . ?
C17A P3A C18A 99.67(18) . . ?
C18A P3A Mn1 107.66(18) . . ?
C19A P4A Mn1 110.94(18) . . ?
C20A P4A Mn1 119.0(6) . . ?
C20A P4A C19A 100.85(19) . . ?
C21A P4A Mn1 123.7(5) . . ?
C21A P4A C19A 100.71(19) . . ?
C21A P4A C20A 98.00(19) . . ?
P3A C16A H16J 109.5 . . ?
P3A C16A H16K 109.5 . . ?
P3A C16A H16L 109.5 . . ?
H16J C16A H16K 109.5 . . ?
H16J C16A H16L 109.5 . . ?
H16K C16A H16L 109.5 . . ?
P3A C17A H17J 109.5 . . ?
P3A C17A H17K 109.5 . . ?
P3A C17A H17L 109.5 . . ?
H17J C17A H17K 109.5 . . ?
H17J C17A H17L 109.5 . . ?
H17K C17A H17L 109.5 . . ?
P3A C18A H18G 110.1 . . ?
P3A C18A H18H 110.1 . . ?
H18G C18A H18H 108.4 . . ?
C19A C18A P3A 108.0(2) . . ?
C19A C18A H18G 110.1 . . ?
C19A C18A H18H 110.1 . . ?
P4A C19A H19G 110.0 . . ?
P4A C19A H19H 110.0 . . ?
C18A C19A P4A 108.3(2) . . ?
C18A C19A H19G 110.0 . . ?
C18A C19A H19H 110.0 . . ?
H19G C19A H19H 108.4 . . ?
P4A C20A H20J 109.5 . . ?
P4A C20A H20K 109.5 . . ?
P4A C20A H20L 109.5 . . ?
H20J C20A H20K 109.5 . . ?
H20J C20A H20L 109.5 . . ?
H20K C20A H20L 109.5 . . ?
P4A C21A H21J 109.5 . . ?
P4A C21A H21K 109.5 . . ?
P4A C21A H21L 109.5 . . ?
H21J C21A H21K 109.5 . . ?
H21J C21A H21L 109.5 . . ?
H21K C21A H21L 109.5 . . ?
C10B P1B Mn1 122.8(5) . . ?
C10B P1B C12B 100.09(19) . . ?
C11B P1B Mn1 121.3(5) . . ?
C11B P1B C10B 97.73(18) . . ?
C11B P1B C12B 100.04(18) . . ?
C12B P1B Mn1 110.82(18) . . ?
C13B P2B Mn1 109.23(17) . . ?
C14B P2B Mn1 120.2(4) . . ?
C14B P2B C13B 100.73(19) . . ?
C15B P2B Mn1 124.6(3) . . ?
C15B P2B C13B 100.48(18) . . ?
C15B P2B C14B 97.71(19) . . ?
P1B C10B H10P 109.5 . . ?
P1B C10B H10Q 109.5 . . ?
P1B C10B H10R 109.5 . . ?
H10P C10B H10Q 109.5 . . ?
H10P C10B H10R 109.5 . . ?
H10Q C10B H10R 109.5 . . ?
P1B C11B H11P 109.5 . . ?
P1B C11B H11Q 109.5 . . ?
P1B C11B H11R 109.5 . . ?
H11P C11B H11Q 109.5 . . ?
H11P C11B H11R 109.5 . . ?
H11Q C11B H11R 109.5 . . ?
P1B C12B H12K 110.1 . . ?
P1B C12B H12L 110.1 . . ?
H12K C12B H12L 108.5 . . ?
C13B C12B P1B 107.8(2) . . ?
C13B C12B H12K 110.1 . . ?
C13B C12B H12L 110.1 . . ?
P2B C13B H13K 110.0 . . ?
P2B C13B H13L 110.0 . . ?
C12B C13B P2B 108.7(2) . . ?
C12B C13B H13K 110.0 . . ?
C12B C13B H13L 110.0 . . ?
H13K C13B H13L 108.3 . . ?
P2B C14B H14P 109.5 . . ?
P2B C14B H14Q 109.5 . . ?
P2B C14B H14R 109.5 . . ?
H14P C14B H14Q 109.5 . . ?
H14P C14B H14R 109.5 . . ?
H14Q C14B H14R 109.5 . . ?
P2B C15B H15P 109.5 . . ?
P2B C15B H15Q 109.5 . . ?
P2B C15B H15R 109.5 . . ?
H15P C15B H15Q 109.5 . . ?
H15P C15B H15R 109.5 . . ?
H15Q C15B H15R 109.5 . . ?
C1C Mn1C Si1C 86.20(6) . . ?
C1C Mn1C P1C 88.82(7) . . ?
C1C Mn1C P2C 91.45(6) . . ?
C1C Mn1C P3C 89.98(9) . . ?
C1C Mn1C P4C 172.67(6) . . ?
C1C Mn1C P1D 89.55(11) . . ?
C1C Mn1C P2D 174.84(8) . . ?
C1C Mn1C P3D 88.50(13) . . ?
C1C Mn1C P4D 87.07(7) . . ?
C1C Mn1C P1E 86.12(12) . . ?
C1C Mn1C P2E 166.34(12) . . ?
P1C Mn1C Si1C 84.70(5) . . ?
P1C Mn1C P4C 95.90(6) . . ?
P2C Mn1C Si1C 169.64(2) . . ?
P2C Mn1C P1C 85.16(5) . . ?
P2C Mn1C P4C 94.53(4) . . ?
P3C Mn1C Si1C 90.45(8) . . ?
P3C Mn1C P1C 175.07(10) . . ?
P3C Mn1C P2C 99.65(8) . . ?
P3C Mn1C P4C 84.84(7) . . ?
P4C Mn1C Si1C 88.66(4) . . ?
P1D Mn1C Si1C 90.50(14) . . ?
P1D Mn1C P2D 85.81(10) . . ?
P1D Mn1C P3D 175.15(16) . . ?
P1D Mn1C P4D 100.20(15) . . ?
P2D Mn1C Si1C 91.57(8) . . ?
P2D Mn1C P4D 95.97(9) . . ?
P3D Mn1C Si1C 84.93(9) . . ?
P3D Mn1C P2D 95.95(13) . . ?
P3D Mn1C P4D 84.14(9) . . ?
P4D Mn1C Si1C 167.30(4) . . ?
P1E Mn1C Si1C 91.88(19) . . ?
P1E Mn1C P2E 84.64(11) . . ?
P2E Mn1C Si1C 84.07(13) . . ?
Mn1C Si1C H1CA 116.1(9) . . ?
Mn1C Si1C H1CB 118.9(9) . . ?
H1CA Si1C H1CB 96.7(13) . . ?
C6C Si1C Mn1C 116.59(9) . . ?
C6C Si1C H1CA 102.0(10) . . ?
C6C Si1C H1CB 103.5(9) . . ?
C6D Si1C Mn1C 121.6(2) . . ?
C6D Si1C H1CA 102.8(12) . . ?
C6D Si1C H1CB 96.3(12) . . ?
C1C N1C C2C 175.7(3) . . ?
N1C C1C Mn1C 178.91(17) . . ?
N1C C2C C3E 103(4) . . ?
N1C C2C C4E 100(3) . . ?
N1C C2C C5E 94(2) . . ?
N1C C2C C3D 112.3(6) . . ?
N1C C2C C4D 96.1(5) . . ?
N1C C2C C3C 102.8(3) . . ?
N1C C2C C4C 113.8(3) . . ?
N1C C2C C5C 107.5(3) . . ?
C3E C2C C5E 117.6(15) . . ?
C4E C2C C3E 117.4(15) . . ?
C4E C2C C5E 117.3(15) . . ?
C3D C2C C4D 102.1(11) . . ?
C5D C2C N1C 121.3(5) . . ?
C5D C2C C3D 111.6(9) . . ?
C5D C2C C4D 110.6(11) . . ?
C3C C2C C5C 104.8(5) . . ?
C4C C2C C3C 114.6(5) . . ?
C4C C2C C5C 112.4(4) . . ?
C10C P1C Mn1C 120.16(13) . . ?
C10C P1C C11C 98.28(12) . . ?
C10C P1C C12C 100.47(12) . . ?
C11C P1C Mn1C 123.44(12) . . ?
C11C P1C C12C 100.51(13) . . ?
C12C P1C Mn1C 110.16(11) . . ?
C13C P2C Mn1C 110.12(8) . . ?
C14C P2C Mn1C 117.83(10) . . ?
C14C P2C C13C 99.54(11) . . ?
C14C P2C C15C 97.36(12) . . ?
C15C P2C Mn1C 127.75(9) . . ?
C15C P2C C13C 99.61(11) . . ?
P1C C10C H10A 109.5 . . ?
P1C C10C H10B 109.5 . . ?
P1C C10C H10C 109.5 . . ?
H10A C10C H10B 109.5 . . ?
H10A C10C H10C 109.5 . . ?
H10B C10C H10C 109.5 . . ?
P1C C11C H11A 109.5 . . ?
P1C C11C H11B 109.5 . . ?
P1C C11C H11C 109.5 . . ?
H11A C11C H11B 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
P1C C12C H12A 110.1 . . ?
P1C C12C H12B 110.1 . . ?
H12A C12C H12B 108.4 . . ?
C13C C12C P1C 108.14(17) . . ?
C13C C12C H12A 110.1 . . ?
C13C C12C H12B 110.1 . . ?
P2C C13C H13A 110.2 . . ?
P2C C13C H13B 110.2 . . ?
C12C C13C P2C 107.38(15) . . ?
C12C C13C H13A 110.2 . . ?
C12C C13C H13B 110.2 . . ?
H13A C13C H13B 108.5 . . ?
P2C C14C H14A 109.5 . . ?
P2C C14C H14B 109.5 . . ?
P2C C14C H14C 109.5 . . ?
H14A C14C H14B 109.5 . . ?
H14A C14C H14C 109.5 . . ?
H14B C14C H14C 109.5 . . ?
P2C C15C H15A 109.5 . . ?
P2C C15C H15B 109.5 . . ?
P2C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C16C P3C Mn1C 120.8(3) . . ?
C16C P3C C17C 98.23(16) . . ?
C16C P3C C18C 100.76(15) . . ?
C17C P3C Mn1C 121.6(2) . . ?
C17C P3C C18C 100.48(15) . . ?
C18C P3C Mn1C 111.29(13) . . ?
C19C P4C Mn1C 108.23(11) . . ?
C20C P4C Mn1C 121.78(18) . . ?
C20C P4C C19C 99.93(16) . . ?
C21C P4C Mn1C 125.65(15) . . ?
C21C P4C C19C 99.50(14) . . ?
C21C P4C C20C 97.10(15) . . ?
Si1C C6C H6CA 107.4 . . ?
Si1C C6C H6CB 107.4 . . ?
H6CA C6C H6CB 106.9 . . ?
C7C C6C Si1C 119.8(2) . . ?
C7C C6C H6CA 107.4 . . ?
C7C C6C H6CB 107.4 . . ?
C6C C7C H7CA 108.8 . . ?
C6C C7C H7CB 108.8 . . ?
C6C C7C C8C 113.7(2) . . ?
H7CA C7C H7CB 107.7 . . ?
C8C C7C H7CA 108.8 . . ?
C8C C7C H7CB 108.8 . . ?
C7C C8C H8CA 108.8 . . ?
C7C C8C H8CB 108.8 . . ?
H8CA C8C H8CB 107.7 . . ?
C9C C8C C7C 113.6(2) . . ?
C9C C8C H8CA 108.8 . . ?
C9C C8C H8CB 108.8 . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
P3C C16C H16A 109.5 . . ?
P3C C16C H16B 109.5 . . ?
P3C C16C H16C 109.5 . . ?
H16A C16C H16B 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
P3C C17C H17A 109.5 . . ?
P3C C17C H17B 109.5 . . ?
P3C C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
P3C C18C H18A 110.3 . . ?
P3C C18C H18B 110.3 . . ?
H18A C18C H18B 108.5 . . ?
C19C C18C P3C 107.30(17) . . ?
C19C C18C H18A 110.3 . . ?
C19C C18C H18B 110.3 . . ?
P4C C19C H19A 110.0 . . ?
P4C C19C H19B 110.0 . . ?
C18C C19C P4C 108.44(18) . . ?
C18C C19C H19A 110.0 . . ?
C18C C19C H19B 110.0 . . ?
H19A C19C H19B 108.4 . . ?
P4C C20C H20A 109.5 . . ?
P4C C20C H20B 109.5 . . ?
P4C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
P4C C21C H21A 109.5 . . ?
P4C C21C H21B 109.5 . . ?
P4C C21C H21C 109.5 . . ?
H21A C21C H21B 109.5 . . ?
H21A C21C H21C 109.5 . . ?
H21B C21C H21C 109.5 . . ?
C2C C3E H3EA 109.5 . . ?
C2C C3E H3EB 109.5 . . ?
C2C C3E H3EC 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2C C4E H4EA 109.5 . . ?
C2C C4E H4EB 109.5 . . ?
C2C C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C2C C5E H5EA 109.5 . . ?
C2C C5E H5EB 109.5 . . ?
C2C C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C10D P1D Mn1C 123.3(3) . . ?
C10D P1D C11D 97.83(18) . . ?
C10D P1D C12D 100.13(18) . . ?
C11D P1D Mn1C 121.2(3) . . ?
C11D P1D C12D 99.94(18) . . ?
C12D P1D Mn1C 110.33(16) . . ?
C13D P2D Mn1C 108.88(14) . . ?
C14D P2D Mn1C 121.8(3) . . ?
C14D P2D C13D 100.34(18) . . ?
C15D P2D Mn1C 124.2(2) . . ?
C15D P2D C13D 99.91(17) . . ?
C15D P2D C14D 97.44(18) . . ?
P1D C10D H10D 109.5 . . ?
P1D C10D H10E 109.5 . . ?
P1D C10D H10F 109.5 . . ?
H10D C10D H10E 109.5 . . ?
H10D C10D H10F 109.5 . . ?
H10E C10D H10F 109.5 . . ?
P1D C11D H11D 109.5 . . ?
P1D C11D H11E 109.5 . . ?
P1D C11D H11F 109.5 . . ?
H11D C11D H11E 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
P1D C12D H12C 110.2 . . ?
P1D C12D H12D 110.2 . . ?
H12C C12D H12D 108.5 . . ?
C13D C12D P1D 107.6(2) . . ?
C13D C12D H12C 110.2 . . ?
C13D C12D H12D 110.2 . . ?
P2D C13D H13C 110.0 . . ?
P2D C13D H13D 110.0 . . ?
C12D C13D P2D 108.5(2) . . ?
C12D C13D H13C 110.0 . . ?
C12D C13D H13D 110.0 . . ?
H13C C13D H13D 108.4 . . ?
P2D C14D H14D 109.5 . . ?
P2D C14D H14E 109.5 . . ?
P2D C14D H14F 109.5 . . ?
H14D C14D H14E 109.5 . . ?
H14D C14D H14F 109.5 . . ?
H14E C14D H14F 109.5 . . ?
P2D C15D H15D 109.5 . . ?
P2D C15D H15E 109.5 . . ?
P2D C15D H15F 109.5 . . ?
H15D C15D H15E 109.5 . . ?
H15D C15D H15F 109.5 . . ?
H15E C15D H15F 109.5 . . ?
C16D P3D Mn1C 119.9(3) . . ?
C16D P3D C18D 99.98(18) . . ?
C17D P3D Mn1C 123.7(3) . . ?
C17D P3D C16D 98.02(18) . . ?
C17D P3D C18D 99.99(16) . . ?
C18D P3D Mn1C 111.11(16) . . ?
C19D P4D Mn1C 110.27(14) . . ?
C20D P4D Mn1C 117.0(3) . . ?
C20D P4D C19D 100.39(18) . . ?
C21D P4D Mn1C 126.7(2) . . ?
C21D P4D C19D 100.54(17) . . ?
C21D P4D C20D 97.88(17) . . ?
P3D C16D H16D 109.5 . . ?
P3D C16D H16E 109.5 . . ?
P3D C16D H16F 109.5 . . ?
H16D C16D H16E 109.5 . . ?
H16D C16D H16F 109.5 . . ?
H16E C16D H16F 109.5 . . ?
P3D C17D H17D 109.5 . . ?
P3D C17D H17E 109.5 . . ?
P3D C17D H17F 109.5 . . ?
H17D C17D H17E 109.5 . . ?
H17D C17D H17F 109.5 . . ?
H17E C17D H17F 109.5 . . ?
P3D C18D H18C 110.2 . . ?
P3D C18D H18D 110.2 . . ?
H18C C18D H18D 108.5 . . ?
C19D C18D P3D 107.7(2) . . ?
C19D C18D H18C 110.2 . . ?
C19D C18D H18D 110.2 . . ?
P4D C19D H19C 110.1 . . ?
P4D C19D H19D 110.1 . . ?
C18D C19D P4D 107.9(2) . . ?
C18D C19D H19C 110.1 . . ?
C18D C19D H19D 110.1 . . ?
H19C C19D H19D 108.4 . . ?
P4D C20D H20D 109.5 . . ?
P4D C20D H20E 109.5 . . ?
P4D C20D H20F 109.5 . . ?
H20D C20D H20E 109.5 . . ?
H20D C20D H20F 109.5 . . ?
H20E C20D H20F 109.5 . . ?
P4D C21D H21D 109.5 . . ?
P4D C21D H21E 109.5 . . ?
P4D C21D H21F 109.5 . . ?
H21D C21D H21E 109.5 . . ?
H21D C21D H21F 109.5 . . ?
H21E C21D H21F 109.5 . . ?
C2C C3D H3DA 109.5 . . ?
C2C C3D H3DB 109.5 . . ?
C2C C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2C C4D H4DA 109.5 . . ?
C2C C4D H4DB 109.5 . . ?
C2C C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C2C C5D H5DA 109.5 . . ?
C2C C5D H5DB 109.5 . . ?
C2C C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
Si1C C6D H6DA 109.0 . . ?
Si1C C6D H6DB 109.0 . . ?
H6DA C6D H6DB 107.8 . . ?
C7D C6D Si1C 112.8(4) . . ?
C7D C6D H6DA 109.0 . . ?
C7D C6D H6DB 109.0 . . ?
C6D C7D H7DA 107.8 . . ?
C6D C7D H7DB 107.8 . . ?
H7DA C7D H7DB 107.2 . . ?
C8D C7D C6D 117.9(6) . . ?
C8D C7D H7DA 107.8 . . ?
C8D C7D H7DB 107.8 . . ?
C7D C8D H8DA 109.1 . . ?
C7D C8D H8DB 109.1 . . ?
H8DA C8D H8DB 107.8 . . ?
C9D C8D C7D 112.6(7) . . ?
C9D C8D H8DA 109.1 . . ?
C9D C8D H8DB 109.1 . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CC C4C H4CB 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C10E P1E Mn1C 121.8(4) . . ?
C10E P1E C11E 98.07(19) . . ?
C10E P1E C12E 100.67(18) . . ?
C11E P1E Mn1C 120.5(5) . . ?
C11E P1E C12E 100.94(19) . . ?
C12E P1E Mn1C 111.31(18) . . ?
C13E P2E Mn1C 109.83(16) . . ?
C14E P2E Mn1C 122.3(4) . . ?
C14E P2E C13E 99.75(18) . . ?
C14E P2E C15E 97.37(18) . . ?
C15E P2E Mn1C 123.6(4) . . ?
C15E P2E C13E 99.55(18) . . ?
P1E C10E H10G 109.5 . . ?
P1E C10E H10H 109.5 . . ?
P1E C10E H10I 109.5 . . ?
H10G C10E H10H 109.5 . . ?
H10G C10E H10I 109.5 . . ?
H10H C10E H10I 109.5 . . ?
P1E C11E H11G 109.5 . . ?
P1E C11E H11H 109.5 . . ?
P1E C11E H11I 109.5 . . ?
H11G C11E H11H 109.5 . . ?
H11G C11E H11I 109.5 . . ?
H11H C11E H11I 109.5 . . ?
P1E C12E H12E 110.0 . . ?
P1E C12E H12F 110.0 . . ?
H12E C12E H12F 108.4 . . ?
C13E C12E P1E 108.5(2) . . ?
C13E C12E H12E 110.0 . . ?
C13E C12E H12F 110.0 . . ?
P2E C13E H13E 110.1 . . ?
P2E C13E H13F 110.1 . . ?
C12E C13E P2E 108.2(2) . . ?
C12E C13E H13E 110.1 . . ?
C12E C13E H13F 110.1 . . ?
H13E C13E H13F 108.4 . . ?
P2E C14E H14G 109.5 . . ?
P2E C14E H14H 109.5 . . ?
P2E C14E H14I 109.5 . . ?
H14G C14E H14H 109.5 . . ?
H14G C14E H14I 109.5 . . ?
H14H C14E H14I 109.5 . . ?
P2E C15E H15G 109.5 . . ?
P2E C15E H15H 109.5 . . ?
P2E C15E H15I 109.5 . . ?
H15G C15E H15H 109.5 . . ?
H15G C15E H15I 109.5 . . ?
H15H C15E H15I 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnHSinBu_NHC_4me
_database_code_depnum_ccdc_archive 'CCDC 1946410'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Price'
;McMaster University
Canada
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2019-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H55 Mn N2 P4 Si'
_chemical_formula_sum            'C23 H55 Mn N2 P4 Si'
_chemical_formula_weight         566.60
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.4955(4)
_cell_length_b                   9.9175(2)
_cell_length_c                   20.3912(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.9150(10)
_cell_angle_gamma                90
_cell_volume                     3094.82(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.409
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0640 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.8766.
The λ/2 correction factor is 0.00150.'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            119985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.591
_diffrn_reflns_theta_min         1.331
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8087
_reflns_number_total             9486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.060
_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)+(0.0470P)²+1.3503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B),
 C20(H20A,H20B), C21(H21A,H21B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80949(2) 0.29889(2) 0.28009(2) 0.01046(5) Uani 1 1 d . . . . .
H1 H 0.8744(15) 0.240(2) 0.2510(12) 0.043(6) Uiso 1 1 d . . . . .
P1 P 0.75630(2) 0.40427(3) 0.17853(2) 0.01402(7) Uani 1 1 d . . . . .
P2 P 0.89425(2) 0.47738(3) 0.31113(2) 0.01434(7) Uani 1 1 d . . . . .
P3 P 0.89510(2) 0.17301(3) 0.36755(2) 0.01456(7) Uani 1 1 d . . . . .
P4 P 0.73766(2) 0.11176(3) 0.23874(2) 0.01396(7) Uani 1 1 d . . . . .
Si1 Si 0.70075(2) 0.36350(3) 0.31815(2) 0.01121(7) Uani 1 1 d . . . . .
H2 H 0.6121(11) 0.3798(17) 0.2668(9) 0.015(4) Uiso 1 1 d . . . . .
N1 N 0.63969(7) 0.64726(11) 0.33036(6) 0.01253(19) Uani 1 1 d . . . . .
N2 N 0.73324(7) 0.57721(11) 0.42879(6) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.69214(8) 0.54105(13) 0.36004(6) 0.0125(2) Uani 1 1 d . . . . .
C2 C 0.64570(8) 0.74720(13) 0.38008(7) 0.0141(2) Uani 1 1 d . . . . .
C3 C 0.70511(9) 0.70280(13) 0.44238(7) 0.0146(2) Uani 1 1 d . . . . .
C4 C 0.58659(9) 0.66129(14) 0.25510(7) 0.0179(3) Uani 1 1 d . . . . .
H4A H 0.622851 0.696397 0.230305 0.027 Uiso 1 1 calc GR . . . .
H4B H 0.538318 0.723841 0.249012 0.027 Uiso 1 1 calc GR . . . .
H4C H 0.563005 0.573053 0.235544 0.027 Uiso 1 1 calc GR . . . .
C5 C 0.59107(10) 0.87135(14) 0.36304(8) 0.0208(3) Uani 1 1 d . . . . .
H5A H 0.601268 0.921091 0.325303 0.031 Uiso 1 1 calc GR . . . .
H5B H 0.606745 0.928281 0.405253 0.031 Uiso 1 1 calc GR . . . .
H5C H 0.529232 0.846427 0.347348 0.031 Uiso 1 1 calc GR . . . .
C6 C 0.73854(10) 0.76500(16) 0.51422(8) 0.0221(3) Uani 1 1 d . . . . .
H6A H 0.728990 0.702903 0.548035 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.707384 0.849618 0.513146 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.801181 0.783308 0.528665 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.79412(9) 0.49105(15) 0.48289(7) 0.0194(3) Uani 1 1 d . . . . .
H7A H 0.763810 0.448589 0.510693 0.029 Uiso 1 1 calc GR . . . .
H7B H 0.842799 0.545586 0.514058 0.029 Uiso 1 1 calc GR . . . .
H7C H 0.816634 0.421105 0.460241 0.029 Uiso 1 1 calc GR . . . .
C8 C 0.66092(9) 0.26277(13) 0.38252(7) 0.0151(2) Uani 1 1 d . . . . .
H8A H 0.641572 0.172780 0.361501 0.018 Uiso 1 1 calc R . . . .
H8B H 0.711877 0.248578 0.427012 0.018 Uiso 1 1 calc R . . . .
C9 C 0.58689(9) 0.32367(14) 0.40172(7) 0.0159(2) Uani 1 1 d . . . . .
H9A H 0.610339 0.401108 0.433876 0.019 Uiso 1 1 calc R . . . .
H9B H 0.540983 0.358439 0.358118 0.019 Uiso 1 1 calc R . . . .
C10 C 0.54546(10) 0.22420(15) 0.43704(8) 0.0203(3) Uani 1 1 d . . . . .
H10A H 0.592215 0.182199 0.477781 0.024 Uiso 1 1 calc R . . . .
H10B H 0.516510 0.151679 0.402985 0.024 Uiso 1 1 calc R . . . .
C11 C 0.47853(11) 0.28826(19) 0.46288(10) 0.0308(4) Uani 1 1 d . . . . .
H11A H 0.430599 0.326681 0.422592 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.506669 0.359772 0.496951 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.455389 0.219406 0.485674 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.79390(11) 0.35518(17) 0.10677(8) 0.0262(3) Uani 1 1 d . . . . .
H12A H 0.857916 0.355484 0.124837 0.039 Uiso 1 1 calc GR . . . .
H12B H 0.771287 0.419522 0.067659 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.772366 0.264591 0.089908 0.039 Uiso 1 1 calc GR . . . .
C13 C 0.63876(9) 0.41810(16) 0.12314(7) 0.0209(3) Uani 1 1 d . . . . .
H13A H 0.616144 0.329211 0.103952 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.630929 0.480978 0.084171 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.606916 0.451428 0.151941 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.78737(10) 0.58807(14) 0.18478(7) 0.0202(3) Uani 1 1 d . . . . .
H14A H 0.824872 0.604851 0.157396 0.024 Uiso 1 1 calc R . . . .
H14B H 0.734048 0.643872 0.164264 0.024 Uiso 1 1 calc R . . . .
C15 C 0.83628(10) 0.62777(14) 0.26183(7) 0.0189(3) Uani 1 1 d . . . . .
H15A H 0.794581 0.661599 0.282516 0.023 Uiso 1 1 calc R . . . .
H15B H 0.878736 0.700348 0.264859 0.023 Uiso 1 1 calc R . . . .
C16 C 0.99279(10) 0.48158(16) 0.28832(9) 0.0246(3) Uani 1 1 d . . . . .
H16A H 1.036792 0.419620 0.319242 0.037 Uiso 1 1 calc GR . . . .
H16B H 1.016562 0.573322 0.294681 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.977200 0.454037 0.238969 0.037 Uiso 1 1 calc GR . . . .
C17 C 0.94290(10) 0.55474(16) 0.39955(8) 0.0244(3) Uani 1 1 d . . . . .
H17A H 0.896363 0.590137 0.413664 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.981764 0.628515 0.398182 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.976421 0.486662 0.433763 0.037 Uiso 1 1 calc GR . . . .
C18 C 1.01412(9) 0.17169(16) 0.38892(9) 0.0238(3) Uani 1 1 d . . . . .
H18A H 1.025461 0.166648 0.345109 0.036 Uiso 1 1 calc GR . . . .
H18B H 1.040122 0.093296 0.418568 0.036 Uiso 1 1 calc GR . . . .
H18C H 1.039979 0.254441 0.414434 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.90207(11) 0.17069(17) 0.46057(8) 0.0251(3) Uani 1 1 d . . . . .
H19A H 0.920616 0.259537 0.481946 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.944642 0.102542 0.487218 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.844643 0.148785 0.461626 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.87145(9) -0.00864(14) 0.34637(8) 0.0214(3) Uani 1 1 d . . . . .
H20A H 0.902369 -0.040972 0.316066 0.026 Uiso 1 1 calc R . . . .
H20B H 0.891117 -0.062857 0.390308 0.026 Uiso 1 1 calc R . . . .
C21 C 0.77253(9) -0.02228(14) 0.30752(8) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.742362 -0.011103 0.341013 0.025 Uiso 1 1 calc R . . . .
H21B H 0.757967 -0.112395 0.285325 0.025 Uiso 1 1 calc R . . . .
C22 C 0.75372(11) 0.01952(17) 0.16533(9) 0.0265(3) Uani 1 1 d . . . . .
H22A H 0.722347 0.066099 0.120617 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.731122 -0.072494 0.162919 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.816177 0.016239 0.173694 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.61795(9) 0.08749(14) 0.20600(8) 0.0190(3) Uani 1 1 d . . . . .
H23A H 0.595480 0.123005 0.240776 0.029 Uiso 1 1 calc GR . . . .
H23B H 0.604452 -0.008890 0.198775 0.029 Uiso 1 1 calc GR . . . .
H23C H 0.590473 0.135485 0.161108 0.029 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H1 1.52(2) . ?
Mn1 P1 2.1897(4) . ?
Mn1 P2 2.1974(4) . ?
Mn1 P3 2.2031(4) . ?
Mn1 P4 2.1939(4) . ?
Mn1 Si1 2.2956(4) . ?
P1 C12 1.8548(15) . ?
P1 C13 1.8491(14) . ?
P1 C14 1.8849(15) . ?
P2 C15 1.8526(14) . ?
P2 C16 1.8505(15) . ?
P2 C17 1.8448(15) . ?
P3 C18 1.8456(15) . ?
P3 C19 1.8569(15) . ?
P3 C20 1.8597(15) . ?
P4 C21 1.8608(15) . ?
P4 C22 1.8558(15) . ?
P4 C23 1.8490(14) . ?
Si1 H2 1.455(17) . ?
Si1 C1 1.9850(13) . ?
Si1 C8 1.9483(13) . ?
N1 C1 1.3541(16) . ?
N1 C2 1.3947(16) . ?
N1 C4 1.4622(16) . ?
N2 C1 1.3581(16) . ?
N2 C3 1.3926(16) . ?
N2 C7 1.4589(17) . ?
C2 C3 1.3559(19) . ?
C2 C5 1.4883(19) . ?
C3 C6 1.4926(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5382(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5253(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.531(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
P1 Mn1 H1 84.5(9) . . ?
P1 Mn1 P2 82.826(14) . . ?
P1 Mn1 P3 161.019(16) . . ?
P1 Mn1 P4 94.130(15) . . ?
P1 Mn1 Si1 95.664(14) . . ?
P2 Mn1 H1 87.4(9) . . ?
P2 Mn1 P3 94.396(15) . . ?
P2 Mn1 Si1 99.859(14) . . ?
P3 Mn1 H1 76.6(9) . . ?
P3 Mn1 Si1 103.307(14) . . ?
P4 Mn1 H1 83.5(9) . . ?
P4 Mn1 P2 170.562(16) . . ?
P4 Mn1 P3 85.574(14) . . ?
P4 Mn1 Si1 89.313(14) . . ?
Si1 Mn1 H1 172.8(9) . . ?
C12 P1 Mn1 119.14(5) . . ?
C12 P1 C14 98.32(7) . . ?
C13 P1 Mn1 124.87(5) . . ?
C13 P1 C12 96.93(7) . . ?
C13 P1 C14 99.57(7) . . ?
C14 P1 Mn1 113.26(5) . . ?
C15 P2 Mn1 110.38(5) . . ?
C16 P2 Mn1 118.03(5) . . ?
C16 P2 C15 99.75(7) . . ?
C17 P2 Mn1 127.91(5) . . ?
C17 P2 C15 98.26(7) . . ?
C17 P2 C16 97.68(7) . . ?
C18 P3 Mn1 119.94(5) . . ?
C18 P3 C19 95.96(7) . . ?
C18 P3 C20 99.23(7) . . ?
C19 P3 Mn1 127.62(5) . . ?
C19 P3 C20 98.80(7) . . ?
C20 P3 Mn1 110.21(5) . . ?
C21 P4 Mn1 110.12(5) . . ?
C22 P4 Mn1 120.51(5) . . ?
C22 P4 C21 99.13(7) . . ?
C23 P4 Mn1 126.85(5) . . ?
C23 P4 C21 99.63(7) . . ?
C23 P4 C22 95.70(7) . . ?
Mn1 Si1 H2 119.4(7) . . ?
C1 Si1 Mn1 125.70(4) . . ?
C1 Si1 H2 89.8(7) . . ?
C8 Si1 Mn1 125.95(4) . . ?
C8 Si1 H2 92.3(7) . . ?
C8 Si1 C1 93.94(5) . . ?
C1 N1 C2 111.57(10) . . ?
C1 N1 C4 125.15(11) . . ?
C2 N1 C4 123.20(11) . . ?
C1 N2 C3 111.50(11) . . ?
C1 N2 C7 124.29(11) . . ?
C3 N2 C7 124.05(11) . . ?
N1 C1 Si1 129.35(9) . . ?
N1 C1 N2 104.21(11) . . ?
N2 C1 Si1 126.16(9) . . ?
N1 C2 C5 123.07(12) . . ?
C3 C2 N1 106.31(11) . . ?
C3 C2 C5 130.56(12) . . ?
N2 C3 C6 122.44(12) . . ?
C2 C3 N2 106.38(11) . . ?
C2 C3 C6 131.18(12) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 107.8 . . ?
Si1 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C9 C8 Si1 118.00(9) . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.85(11) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 113.75(13) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14A 109.6 . . ?
P1 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 P1 110.18(9) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
P2 C15 H15A 110.0 . . ?
P2 C15 H15B 110.0 . . ?
C14 C15 P2 108.57(9) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P3 C18 H18A 109.5 . . ?
P3 C18 H18B 109.5 . . ?
P3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P3 C19 H19A 109.5 . . ?
P3 C19 H19B 109.5 . . ?
P3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C20 H20A 110.3 . . ?
P3 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 P3 107.25(9) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
P4 C21 H21A 110.3 . . ?
P4 C21 H21B 110.3 . . ?
C20 C21 P4 107.27(10) . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
P4 C22 H22A 109.5 . . ?
P4 C22 H22B 109.5 . . ?
P4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P4 C23 H23A 109.5 . . ?
P4 C23 H23B 109.5 . . ?
P4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
