# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_fepsi
_database_code_depnum_ccdc_archive 'CCDC 2279235'
loop_
_audit_author_name
_audit_author_address
'Soheil Mahmoudi'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C59 H90 Fe N2 O4 P2 Si2)'
_chemical_formula_sum            'C118 H180 Fe2 N4 O8 P4 Si4'
_chemical_formula_weight         2130.59
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3341(7)
_cell_length_b                   15.4736(9)
_cell_length_c                   16.8028(9)
_cell_angle_alpha                89.148(4)
_cell_angle_beta                 68.098(4)
_cell_angle_gamma                69.912(4)
_cell_volume                     2995.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    36730
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1050
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            102143
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9426
_reflns_number_total             11773
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11773
_refine_ls_number_restraints     1170
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      0.976
_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)+(0.1700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C40 \\sim C22-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C40-C52 \\sim C40A-C52A
 with sigma of 0.02
 C40-C53 \\sim C40A-C53A
 with sigma of 0.02
 C22-C41 \\sim C22-C41A
 with sigma of 0.04
 C22-C52 \\sim C22-C52A
 with sigma of 0.04
 C22-C53 \\sim C22-C53A
 with sigma of 0.04
 C41-C52 \\sim C41A-C52A
 with sigma of 0.04
 C41-C53 \\sim C41A-C53A
 with sigma of 0.04
 C52-C53 \\sim C52A-C53A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
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. Others
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C40A)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C21(H21), C23(H23), C27(H27), C29(H29)
6.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C53A(H53D,H53E,H53F), C52A(H52D,H52E,H52F),
 C41A(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_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
Fe1 Fe 0.46577(3) 0.07176(3) 0.83904(2) 0.01590(14) Uani 1 1 d . U . . .
Si1 Si 0.33906(6) 0.20796(6) 0.57879(5) 0.0226(2) Uani 1 1 d . U . . .
O1 O 0.29225(14) 0.18362(13) 0.77627(11) 0.0164(4) Uani 1 1 d . U . . .
N1 N 0.26490(17) 0.40982(15) 0.69152(13) 0.0157(4) Uani 1 1 d . U . . .
C1 C 0.0583(2) 0.52130(18) 0.75996(17) 0.0191(5) Uani 1 1 d . U . . .
Si2 Si 0.30007(5) 0.27954(5) 0.71460(4) 0.01418(18) Uani 1 1 d . U . . .
O2 O 0.43389(19) -0.05454(15) 0.73027(16) 0.0379(5) Uani 1 1 d . U . . .
N2 N 0.14473(16) 0.35024(15) 0.77014(13) 0.0162(4) Uani 1 1 d . U . . .
C2 C 0.0041(2) 0.5539(2) 0.70350(19) 0.0236(6) Uani 1 1 d . U . . .
H2 H 0.026416 0.516794 0.650859 0.028 Uiso 1 1 calc R U . . .
P3 P 0.60069(5) 0.12489(5) 0.80218(4) 0.01452(17) Uani 1 1 d . U . . .
O3 O 0.60423(16) -0.08096(14) 0.90542(13) 0.0273(5) Uani 1 1 d . U . . .
C3 C -0.0830(2) 0.6413(2) 0.7244(2) 0.0297(7) Uani 1 1 d . U . . .
H3 H -0.118843 0.664546 0.685137 0.036 Uiso 1 1 calc R U . . .
P4 P 0.56421(5) 0.24455(4) 0.73083(4) 0.01382(17) Uani 1 1 d . U . . .
O4 O 0.23967(17) 0.13542(16) 0.98562(14) 0.0375(6) Uani 1 1 d . U . . .
C4 C -0.1178(2) 0.6944(2) 0.8018(2) 0.0334(7) Uani 1 1 d . U . . .
H4 H -0.178257 0.753667 0.816148 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0649(2) 0.6616(2) 0.8583(2) 0.0305(7) Uani 1 1 d . U . . .
H5 H -0.089237 0.698116 0.911705 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0233(2) 0.57577(19) 0.83753(18) 0.0234(6) Uani 1 1 d . U . . .
H6 H 0.060242 0.553786 0.876351 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1543(2) 0.42846(18) 0.73910(16) 0.0159(5) Uani 1 1 d . U . . .
C10 C 0.0417(2) 0.32939(19) 0.82702(17) 0.0202(6) Uani 1 1 d . U . . .
C11 C 0.0425(3) 0.3250(2) 0.91731(19) 0.0325(7) Uani 1 1 d . U . . .
H11A H -0.021267 0.306584 0.954668 0.049 Uiso 1 1 calc R U . . .
H11B H 0.032549 0.386187 0.941180 0.049 Uiso 1 1 calc R U . . .
H11C H 0.116531 0.279431 0.914247 0.049 Uiso 1 1 calc R U . . .
C12 C 0.39109(19) 0.17758(17) 0.78691(15) 0.0150(5) Uani 1 1 d . U . . .
C13 C 0.42190(19) 0.25052(18) 0.75369(15) 0.0143(5) Uani 1 1 d . U . . .
C14 C 0.3523(4) 0.0846(2) 0.5864(2) 0.0461(9) Uani 1 1 d . U . . .
H14A H 0.371110 0.054008 0.529259 0.069 Uiso 1 1 calc R U . . .
H14B H 0.278711 0.082111 0.627328 0.069 Uiso 1 1 calc R U . . .
H14C H 0.414175 0.052830 0.606469 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3201(2) 0.46966(19) 0.63641(17) 0.0191(6) Uani 1 1 d . U . . .
C16 C 0.2819(3) 0.5670(2) 0.6812(2) 0.0292(7) Uani 1 1 d . U . . .
H16A H 0.330810 0.599058 0.644779 0.044 Uiso 1 1 calc R U . . .
H16B H 0.289619 0.563112 0.736991 0.044 Uiso 1 1 calc R U . . .
H16C H 0.200732 0.601543 0.690508 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0520(2) 0.2355(2) 0.7897(2) 0.0266(6) Uani 1 1 d . U . . .
H17A H -0.014559 0.220002 0.826366 0.040 Uiso 1 1 calc R U . . .
H17B H 0.123911 0.187485 0.787773 0.040 Uiso 1 1 calc R U . . .
H17C H 0.053392 0.239095 0.731036 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0736(2) 0.3999(2) 0.8314(2) 0.0293(7) Uani 1 1 d . U . . .
H18A H -0.136253 0.377636 0.862987 0.044 Uiso 1 1 calc R U . . .
H18B H -0.070360 0.407935 0.772690 0.044 Uiso 1 1 calc R U . . .
H18C H -0.088217 0.459522 0.861513 0.044 Uiso 1 1 calc R U . . .
C19 C 0.75437(19) 0.06095(18) 0.78277(16) 0.0158(5) Uani 1 1 d . U . . .
C20 C 0.7998(2) 0.07336(18) 0.84401(16) 0.0165(5) Uani 1 1 d . U . . .
C21 C 0.9145(2) 0.0193(2) 0.82872(18) 0.0230(6) Uani 1 1 d . U . . .
H21 H 0.944617 0.027577 0.869946 0.028 Uiso 1 1 calc R U . . .
C22 C 0.9861(2) -0.0451(2) 0.7572(2) 0.0274(6) Uani 1 1 d D U . . .
C23 C 0.9417(2) -0.0572(2) 0.69838(19) 0.0247(6) Uani 1 1 d . U . . .
H23 H 0.991245 -0.101876 0.648759 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8274(2) -0.00744(18) 0.70713(17) 0.0183(5) Uani 1 1 d . U . . .
C25 C 0.57247(19) 0.35490(17) 0.76463(16) 0.0144(5) Uani 1 1 d . U . . .
C26 C 0.48298(19) 0.42612(18) 0.83287(16) 0.0161(5) Uani 1 1 d . U . . .
C27 C 0.4806(2) 0.51613(19) 0.82638(16) 0.0180(5) Uani 1 1 d . U . . .
H27 H 0.418260 0.563852 0.869244 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5621(2) 0.54155(18) 0.76222(17) 0.0179(5) Uani 1 1 d . U . . .
C29 C 0.6562(2) 0.46954(19) 0.70367(17) 0.0187(5) Uani 1 1 d . U . . .
H29 H 0.717707 0.484210 0.662538 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6651(2) 0.37836(18) 0.70198(16) 0.0150(5) Uani 1 1 d . U . . .
C31 C 0.4807(3) 0.2035(2) 0.49237(19) 0.0357(8) Uani 1 1 d . U . . .
H31A H 0.495928 0.166448 0.439463 0.054 Uiso 1 1 calc R U . . .
H31B H 0.543602 0.175123 0.512242 0.054 Uiso 1 1 calc R U . . .
H31C H 0.476121 0.266620 0.480429 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2144(2) 0.2694(2) 0.54563(19) 0.0307(7) Uani 1 1 d . U . . .
H32A H 0.241160 0.258307 0.482577 0.046 Uiso 1 1 calc R U . . .
H32B H 0.185388 0.336213 0.564237 0.046 Uiso 1 1 calc R U . . .
H32C H 0.151892 0.245624 0.572857 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4500(2) 0.4219(2) 0.61309(19) 0.0256(6) Uani 1 1 d . U . . .
H33A H 0.492170 0.453634 0.569803 0.038 Uiso 1 1 calc R U . . .
H33B H 0.475011 0.356999 0.589431 0.038 Uiso 1 1 calc R U . . .
H33C H 0.466404 0.424305 0.665058 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2968(2) 0.4752(2) 0.55376(18) 0.0259(6) Uani 1 1 d . U . . .
H34A H 0.340293 0.509313 0.514800 0.039 Uiso 1 1 calc R U . . .
H34B H 0.213640 0.507440 0.568278 0.039 Uiso 1 1 calc R U . . .
H34C H 0.321597 0.412336 0.525176 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4430(2) -0.0038(2) 0.77434(19) 0.0243(6) Uani 1 1 d . U . . .
C36 C 0.5488(2) -0.02117(19) 0.88131(17) 0.0191(5) Uani 1 1 d . U . . .
C37 C 0.3276(2) 0.1086(2) 0.92991(19) 0.0254(6) Uani 1 1 d . U . . .
C38 C 0.7326(2) 0.14281(19) 0.92850(16) 0.0178(5) Uani 1 1 d . U . . .
C39 C 0.8044(2) 0.1362(2) 0.98312(18) 0.0282(7) Uani 1 1 d . U . . .
H39A H 0.759106 0.183242 1.034136 0.042 Uiso 1 1 calc R U . . .
H39B H 0.875787 0.146669 0.948484 0.042 Uiso 1 1 calc R U . . .
H39C H 0.824337 0.074334 1.001604 0.042 Uiso 1 1 calc R U . . .
C40 C 1.1077(5) -0.1086(5) 0.7527(5) 0.0335(15) Uani 0.649(6) 1 d D U P A 1
C41 C 1.1830(5) -0.1658(6) 0.6647(4) 0.071(2) Uani 0.649(6) 1 d D U P A 1
H41A H 1.261593 -0.199212 0.661990 0.106 Uiso 0.649(6) 1 calc R U P A 1
H41B H 1.186184 -0.124705 0.619601 0.106 Uiso 0.649(6) 1 calc R U P A 1
H41C H 1.149910 -0.210527 0.655500 0.106 Uiso 0.649(6) 1 calc R U P A 1
C42 C 0.7950(2) -0.03941(19) 0.63531(17) 0.0208(6) Uani 1 1 d . U . . .
C43 C 0.7408(2) -0.1118(2) 0.66809(19) 0.0262(6) Uani 1 1 d . U . . .
H43A H 0.721673 -0.133979 0.623294 0.039 Uiso 1 1 calc R U . . .
H43B H 0.669882 -0.083897 0.720227 0.039 Uiso 1 1 calc R U . . .
H43C H 0.795906 -0.164025 0.681855 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3831(2) 0.41839(18) 0.91573(16) 0.0172(5) Uani 1 1 d . U . . .
C45 C 0.2682(2) 0.4585(2) 0.90280(18) 0.0216(6) Uani 1 1 d . U . . .
H45A H 0.204437 0.455848 0.954985 0.032 Uiso 1 1 calc R U . . .
H45B H 0.273219 0.422068 0.853317 0.032 Uiso 1 1 calc R U . . .
H45C H 0.253822 0.523172 0.891863 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5537(2) 0.64284(18) 0.76000(17) 0.0197(6) Uani 1 1 d . U . . .
C47 C 0.4309(3) 0.7068(2) 0.7756(3) 0.0429(9) Uani 1 1 d . U . . .
H47A H 0.428465 0.770582 0.769924 0.064 Uiso 1 1 calc R U . . .
H47B H 0.378293 0.704231 0.833950 0.064 Uiso 1 1 calc R U . . .
H47C H 0.406591 0.687031 0.732930 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7760(2) 0.30856(18) 0.62998(17) 0.0178(5) Uani 1 1 d . U . . .
C49 C 0.7520(2) 0.28198(19) 0.55359(16) 0.0204(6) Uani 1 1 d . U . . .
H49A H 0.824328 0.239505 0.509221 0.031 Uiso 1 1 calc R U . . .
H49B H 0.721012 0.337987 0.529158 0.031 Uiso 1 1 calc R U . . .
H49C H 0.695287 0.251386 0.573361 0.031 Uiso 1 1 calc R U . . .
C50 C 0.6253(2) 0.1232(2) 0.98790(17) 0.0222(6) Uani 1 1 d . U . . .
H50A H 0.591212 0.161343 1.044145 0.033 Uiso 1 1 calc R U . . .
H50B H 0.648129 0.057399 0.995913 0.033 Uiso 1 1 calc R U . . .
H50C H 0.568019 0.138258 0.961531 0.033 Uiso 1 1 calc R U . . .
C51 C 0.7011(2) 0.24280(19) 0.90633(17) 0.0216(6) Uani 1 1 d . U . . .
H51A H 0.651111 0.286119 0.959584 0.032 Uiso 1 1 calc R U . . .
H51B H 0.660031 0.250079 0.867518 0.032 Uiso 1 1 calc R U . . .
H51C H 0.772216 0.255944 0.877749 0.032 Uiso 1 1 calc R U . . .
C52 C 1.1681(8) -0.0510(7) 0.7735(6) 0.054(3) Uani 0.649(6) 1 d D U P A 1
H52A H 1.248009 -0.090669 0.763631 0.082 Uiso 0.649(6) 1 calc R U P A 1
H52B H 1.126586 -0.023266 0.834267 0.082 Uiso 0.649(6) 1 calc R U P A 1
H52C H 1.168993 -0.001780 0.736245 0.082 Uiso 0.649(6) 1 calc R U P A 1
C53 C 1.0985(4) -0.1765(4) 0.8198(4) 0.0486(16) Uani 0.649(6) 1 d D U P A 1
H53A H 1.175741 -0.211445 0.818902 0.073 Uiso 0.649(6) 1 calc R U P A 1
H53B H 1.066222 -0.219691 0.805992 0.073 Uiso 0.649(6) 1 calc R U P A 1
H53C H 1.047477 -0.141991 0.877418 0.073 Uiso 0.649(6) 1 calc R U P A 1
C54 C 0.9035(2) -0.0873(2) 0.55156(19) 0.0323(7) Uani 1 1 d . U . . .
H54A H 0.879068 -0.098387 0.505654 0.048 Uiso 1 1 calc R U . . .
H54B H 0.951133 -0.146550 0.562460 0.048 Uiso 1 1 calc R U . . .
H54C H 0.948909 -0.047116 0.533566 0.048 Uiso 1 1 calc R U . . .
C55 C 0.7136(3) 0.0381(2) 0.60396(18) 0.0266(6) Uani 1 1 d . U . . .
H55A H 0.706961 0.011782 0.554273 0.040 Uiso 1 1 calc R U . . .
H55B H 0.745797 0.086849 0.586868 0.040 Uiso 1 1 calc R U . . .
H55C H 0.636641 0.064558 0.650927 0.040 Uiso 1 1 calc R U . . .
C56 C 0.3971(2) 0.32155(18) 0.94335(16) 0.0184(5) Uani 1 1 d . U . . .
H56A H 0.331195 0.325990 0.997099 0.028 Uiso 1 1 calc R U . . .
H56B H 0.469327 0.295748 0.952754 0.028 Uiso 1 1 calc R U . . .
H56C H 0.399555 0.280986 0.897857 0.028 Uiso 1 1 calc R U . . .
C57 C 0.3726(2) 0.4757(2) 0.99388(17) 0.0220(6) Uani 1 1 d . U . . .
H57A H 0.315684 0.465578 1.046613 0.033 Uiso 1 1 calc R U . . .
H57B H 0.347030 0.541627 0.986719 0.033 Uiso 1 1 calc R U . . .
H57C H 0.448147 0.456477 0.998365 0.033 Uiso 1 1 calc R U . . .
C58 C 0.5882(3) 0.6695(2) 0.8310(2) 0.0332(7) Uani 1 1 d . U . . .
H58A H 0.584806 0.733754 0.829512 0.050 Uiso 1 1 calc R U . . .
H58B H 0.667372 0.628079 0.821227 0.050 Uiso 1 1 calc R U . . .
H58C H 0.534504 0.663647 0.887675 0.050 Uiso 1 1 calc R U . . .
C59 C 0.6357(3) 0.6583(2) 0.6736(2) 0.0401(8) Uani 1 1 d . U . . .
H59A H 0.630629 0.722941 0.676475 0.060 Uiso 1 1 calc R U . . .
H59B H 0.613333 0.644895 0.627187 0.060 Uiso 1 1 calc R U . . .
H59C H 0.715486 0.616929 0.661843 0.060 Uiso 1 1 calc R U . . .
C60 C 0.8712(2) 0.3509(2) 0.59229(19) 0.0262(6) Uani 1 1 d . U . . .
H60A H 0.942697 0.303403 0.551948 0.039 Uiso 1 1 calc R U . . .
H60B H 0.886029 0.373382 0.639435 0.039 Uiso 1 1 calc R U . . .
H60C H 0.844970 0.402753 0.561625 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8319(2) 0.22250(19) 0.66683(17) 0.0214(6) Uani 1 1 d . U . . .
H61A H 0.902472 0.180469 0.620646 0.032 Uiso 1 1 calc R U . . .
H61B H 0.777182 0.190615 0.690786 0.032 Uiso 1 1 calc R U . . .
H61C H 0.851815 0.241407 0.712628 0.032 Uiso 1 1 calc R U . . .
C53A C 1.1363(8) -0.1965(7) 0.7304(9) 0.053(3) Uani 0.351(6) 1 d D U P A 2
H53D H 1.217776 -0.232589 0.718970 0.079 Uiso 0.351(6) 1 calc R U P A 2
H53E H 1.116411 -0.215443 0.684632 0.079 Uiso 0.351(6) 1 calc R U P A 2
H53F H 1.086634 -0.207621 0.786364 0.079 Uiso 0.351(6) 1 calc R U P A 2
C40A C 1.1178(9) -0.0948(9) 0.7325(8) 0.035(2) Uani 0.351(6) 1 d D U P A 2
C52A C 1.1510(13) -0.0661(13) 0.8013(9) 0.039(3) Uani 0.351(6) 1 d D U P A 2
H52D H 1.231114 -0.105486 0.791007 0.058 Uiso 0.351(6) 1 calc R U P A 2
H52E H 1.098836 -0.072835 0.858256 0.058 Uiso 0.351(6) 1 calc R U P A 2
H52F H 1.144709 -0.001117 0.799599 0.058 Uiso 0.351(6) 1 calc R U P A 2
C41A C 1.1877(7) -0.0733(9) 0.6446(6) 0.049(3) Uani 0.351(6) 1 d D U P A 2
H41D H 1.268120 -0.117323 0.623627 0.074 Uiso 0.351(6) 1 calc R U P A 2
H41E H 1.186409 -0.010000 0.650447 0.074 Uiso 0.351(6) 1 calc R U P A 2
H41F H 1.153578 -0.078950 0.603335 0.074 Uiso 0.351(6) 1 calc R U 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
Fe1 P3 2.1132(7) . ?
Fe1 C12 1.982(2) . ?
Fe1 C35 1.780(3) . ?
Fe1 C36 1.806(3) . ?
Fe1 C37 1.804(3) . ?
Si1 Si2 2.3451(10) . ?
Si1 C14 1.862(4) . ?
Si1 C31 1.883(3) . ?
Si1 C32 1.889(3) . ?
O1 Si2 1.8077(19) . ?
O1 C12 1.367(3) . ?
N1 Si2 1.974(2) . ?
N1 C7 1.316(3) . ?
N1 C15 1.480(3) . ?
C1 C2 1.387(4) . ?
C1 C6 1.391(4) . ?
C1 C7 1.498(3) . ?
Si2 N2 1.841(2) . ?
Si2 C7 2.369(3) . ?
Si2 C12 2.273(3) . ?
Si2 C13 1.886(2) . ?
O2 C35 1.153(4) . ?
N2 C7 1.338(3) . ?
N2 C10 1.490(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
P3 P4 2.2029(9) . ?
P3 C19 1.845(2) . ?
O3 C36 1.144(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
P4 C13 1.759(2) . ?
P4 C25 1.859(3) . ?
O4 C37 1.132(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9500 . ?
C10 C11 1.521(4) . ?
C10 C17 1.532(4) . ?
C10 C18 1.525(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.372(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(4) . ?
C15 C33 1.524(3) . ?
C15 C34 1.527(4) . ?
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 C20 1.419(4) . ?
C19 C24 1.447(3) . ?
C20 C21 1.393(3) . ?
C20 C38 1.552(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(4) . ?
C22 C23 1.371(4) . ?
C22 C40 1.555(7) . ?
C22 C40A 1.544(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(3) . ?
C24 C42 1.563(4) . ?
C25 C26 1.438(3) . ?
C25 C30 1.447(3) . ?
C26 C27 1.386(4) . ?
C26 C44 1.564(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C28 C29 1.391(4) . ?
C28 C46 1.533(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(4) . ?
C30 C48 1.557(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 C39 1.535(3) . ?
C38 C50 1.536(3) . ?
C38 C51 1.537(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.517(9) . ?
C40 C52 1.509(9) . ?
C40 C53 1.529(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.523(4) . ?
C42 C54 1.549(4) . ?
C42 C55 1.551(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.540(3) . ?
C44 C56 1.532(4) . ?
C44 C57 1.530(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.519(4) . ?
C46 C58 1.537(4) . ?
C46 C59 1.531(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.527(4) . ?
C48 C60 1.549(3) . ?
C48 C61 1.533(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C53A C40A 1.506(14) . ?
C40A C52A 1.505(13) . ?
C40A C41A 1.527(13) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 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
C12 Fe1 P3 83.91(7) . . ?
C35 Fe1 P3 127.77(9) . . ?
C35 Fe1 C12 89.02(11) . . ?
C35 Fe1 C36 94.28(12) . . ?
C35 Fe1 C37 99.83(13) . . ?
C36 Fe1 P3 89.43(8) . . ?
C36 Fe1 C12 173.27(11) . . ?
C37 Fe1 P3 130.88(10) . . ?
C37 Fe1 C12 85.78(11) . . ?
C37 Fe1 C36 99.40(12) . . ?
C14 Si1 Si2 109.31(11) . . ?
C14 Si1 C31 105.31(17) . . ?
C14 Si1 C32 108.75(17) . . ?
C31 Si1 Si2 113.75(11) . . ?
C31 Si1 C32 110.59(14) . . ?
C32 Si1 Si2 108.97(10) . . ?
C12 O1 Si2 90.35(15) . . ?
C7 N1 Si2 89.81(16) . . ?
C7 N1 C15 128.7(2) . . ?
C15 N1 Si2 140.77(16) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 C7 121.4(2) . . ?
C6 C1 C7 119.1(2) . . ?
Si1 Si2 C7 107.84(7) . . ?
O1 Si2 Si1 99.19(7) . . ?
O1 Si2 N1 157.83(9) . . ?
O1 Si2 N2 94.56(9) . . ?
O1 Si2 C7 127.78(9) . . ?
O1 Si2 C12 36.97(8) . . ?
O1 Si2 C13 73.88(9) . . ?
N1 Si2 Si1 99.84(7) . . ?
N1 Si2 C7 33.74(8) . . ?
N1 Si2 C12 140.64(10) . . ?
N2 Si2 Si1 110.94(7) . . ?
N2 Si2 N1 67.98(9) . . ?
N2 Si2 C7 34.25(9) . . ?
N2 Si2 C12 119.27(9) . . ?
N2 Si2 C13 130.40(10) . . ?
C12 Si2 Si1 110.90(7) . . ?
C12 Si2 C7 140.30(9) . . ?
C13 Si2 Si1 118.43(8) . . ?
C13 Si2 N1 106.42(10) . . ?
C13 Si2 C7 124.69(10) . . ?
C13 Si2 C12 37.07(10) . . ?
C7 N2 Si2 95.01(15) . . ?
C7 N2 C10 131.3(2) . . ?
C10 N2 Si2 133.60(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
Fe1 P3 P4 111.05(3) . . ?
C19 P3 Fe1 127.17(9) . . ?
C19 P3 P4 116.57(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C13 P4 P3 92.95(9) . . ?
C13 P4 C25 113.78(11) . . ?
C25 P4 P3 119.96(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C1 126.5(2) . . ?
N1 C7 Si2 56.45(13) . . ?
N1 C7 N2 107.2(2) . . ?
C1 C7 Si2 176.49(19) . . ?
N2 C7 C1 126.2(2) . . ?
N2 C7 Si2 50.74(12) . . ?
N2 C10 C11 108.2(2) . . ?
N2 C10 C17 107.9(2) . . ?
N2 C10 C18 113.8(2) . . ?
C11 C10 C17 110.5(2) . . ?
C11 C10 C18 109.7(2) . . ?
C18 C10 C17 106.7(2) . . ?
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 . . ?
Fe1 C12 Si2 169.67(14) . . ?
O1 C12 Fe1 119.65(18) . . ?
O1 C12 Si2 52.68(11) . . ?
O1 C12 C13 108.4(2) . . ?
C13 C12 Fe1 131.94(18) . . ?
C13 C12 Si2 55.97(13) . . ?
P4 C13 Si2 146.33(15) . . ?
C12 C13 Si2 86.96(16) . . ?
C12 C13 P4 118.53(18) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 114.0(2) . . ?
N1 C15 C33 105.9(2) . . ?
N1 C15 C34 109.8(2) . . ?
C16 C15 C33 108.1(2) . . ?
C16 C15 C34 109.8(2) . . ?
C33 C15 C34 109.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P3 120.84(18) . . ?
C20 C19 C24 119.5(2) . . ?
C24 C19 P3 119.54(19) . . ?
C19 C20 C38 125.7(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 C38 115.7(2) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.2(3) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C40 118.1(4) . . ?
C21 C22 C40A 123.7(6) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C40 123.4(4) . . ?
C23 C22 C40A 117.8(5) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.9(3) . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C42 129.0(2) . . ?
C23 C24 C19 116.8(2) . . ?
C23 C24 C42 114.0(2) . . ?
C26 C25 P4 126.15(18) . . ?
C26 C25 C30 118.0(2) . . ?
C30 C25 P4 113.94(18) . . ?
C25 C26 C44 129.5(2) . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 C44 112.9(2) . . ?
C26 C27 H27 117.6 . . ?
C28 C27 C26 124.8(2) . . ?
C28 C27 H27 117.6 . . ?
C27 C28 C29 116.2(2) . . ?
C27 C28 C46 121.6(2) . . ?
C29 C28 C46 122.0(2) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 C28 123.7(2) . . ?
C30 C29 H29 118.2 . . ?
C25 C30 C48 125.5(2) . . ?
C29 C30 C25 118.8(2) . . ?
C29 C30 C48 115.8(2) . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C33 H33A 109.5 . . ?
C15 C33 H33B 109.5 . . ?
C15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C34 H34A 109.5 . . ?
C15 C34 H34B 109.5 . . ?
C15 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 Fe1 176.8(3) . . ?
O3 C36 Fe1 177.8(2) . . ?
O4 C37 Fe1 176.9(3) . . ?
C39 C38 C20 113.0(2) . . ?
C39 C38 C51 105.6(2) . . ?
C50 C38 C20 111.1(2) . . ?
C50 C38 C39 105.0(2) . . ?
C50 C38 C51 112.2(2) . . ?
C51 C38 C20 109.8(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C22 111.8(5) . . ?
C41 C40 C53 107.3(6) . . ?
C52 C40 C22 110.2(6) . . ?
C52 C40 C41 109.7(7) . . ?
C52 C40 C53 106.1(6) . . ?
C53 C40 C22 111.6(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C24 108.2(2) . . ?
C43 C42 C54 106.5(2) . . ?
C43 C42 C55 109.6(2) . . ?
C54 C42 C24 111.9(2) . . ?
C54 C42 C55 103.9(2) . . ?
C55 C42 C24 116.3(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C26 108.6(2) . . ?
C56 C44 C26 117.1(2) . . ?
C56 C44 C45 108.7(2) . . ?
C57 C44 C26 109.6(2) . . ?
C57 C44 C45 108.4(2) . . ?
C57 C44 C56 104.1(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C46 C58 108.7(2) . . ?
C47 C46 C28 110.7(2) . . ?
C47 C46 C58 109.4(3) . . ?
C47 C46 C59 108.1(3) . . ?
C59 C46 C28 112.5(2) . . ?
C59 C46 C58 107.5(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C30 112.2(2) . . ?
C49 C48 C60 106.1(2) . . ?
C49 C48 C61 111.4(2) . . ?
C60 C48 C30 111.2(2) . . ?
C61 C48 C30 111.1(2) . . ?
C61 C48 C60 104.6(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C50 H50A 109.5 . . ?
C38 C50 H50B 109.5 . . ?
C38 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C51 H51A 109.5 . . ?
C38 C51 H51B 109.5 . . ?
C38 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C52 H52A 109.5 . . ?
C40 C52 H52B 109.5 . . ?
C40 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C53 H53A 109.5 . . ?
C40 C53 H53B 109.5 . . ?
C40 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C42 C54 H54A 109.5 . . ?
C42 C54 H54B 109.5 . . ?
C42 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C55 H55A 109.5 . . ?
C42 C55 H55B 109.5 . . ?
C42 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C56 H56A 109.5 . . ?
C44 C56 H56B 109.5 . . ?
C44 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C44 C57 H57A 109.5 . . ?
C44 C57 H57B 109.5 . . ?
C44 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C46 C58 H58A 109.5 . . ?
C46 C58 H58B 109.5 . . ?
C46 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C59 H59A 109.5 . . ?
C46 C59 H59B 109.5 . . ?
C46 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C40A C53A H53D 109.5 . . ?
C40A C53A H53E 109.5 . . ?
C40A C53A H53F 109.5 . . ?
C53A C40A C22 104.7(9) . . ?
C53A C40A C41A 111.2(10) . . ?
C52A C40A C22 109.6(10) . . ?
C52A C40A C53A 109.6(12) . . ?
C52A C40A C41A 110.4(11) . . ?
C41A C40A C22 111.2(9) . . ?
C40A C52A H52D 109.5 . . ?
C40A C52A H52E 109.5 . . ?
C40A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
Fe1 P3 C19 C20 -105.1(2) . . . . ?
Fe1 P3 C19 C24 70.6(2) . . . . ?
Fe1 C12 C13 Si2 171.56(19) . . . . ?
Fe1 C12 C13 P4 14.7(3) . . . . ?
Si1 Si2 N2 C7 -91.20(15) . . . . ?
Si1 Si2 N2 C10 86.7(2) . . . . ?
Si1 Si2 C13 P4 54.0(3) . . . . ?
Si1 Si2 C13 C12 -87.50(15) . . . . ?
O1 Si2 N2 C7 167.14(16) . . . . ?
O1 Si2 N2 C10 -15.0(2) . . . . ?
O1 Si2 C13 P4 145.9(3) . . . . ?
O1 Si2 C13 C12 4.37(14) . . . . ?
O1 C12 C13 Si2 -5.86(19) . . . . ?
O1 C12 C13 P4 -162.74(16) . . . . ?
N1 Si2 N2 C7 1.24(15) . . . . ?
N1 Si2 N2 C10 179.1(3) . . . . ?
N1 Si2 C13 P4 -57.2(3) . . . . ?
N1 Si2 C13 C12 161.27(14) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
Si2 O1 C12 Fe1 -171.68(14) . . . . ?
Si2 O1 C12 C13 6.1(2) . . . . ?
Si2 N1 C7 C1 177.7(2) . . . . ?
Si2 N1 C7 N2 1.7(2) . . . . ?
Si2 N1 C15 C16 -143.7(2) . . . . ?
Si2 N1 C15 C33 -25.0(4) . . . . ?
Si2 N1 C15 C34 92.7(3) . . . . ?
Si2 N2 C7 N1 -1.8(2) . . . . ?
Si2 N2 C7 C1 -177.8(2) . . . . ?
Si2 N2 C10 C11 78.8(3) . . . . ?
Si2 N2 C10 C17 -40.8(3) . . . . ?
Si2 N2 C10 C18 -159.1(2) . . . . ?
Si2 C12 C13 P4 -156.9(2) . . . . ?
N2 Si2 C13 P4 -132.0(2) . . . . ?
N2 Si2 C13 C12 86.48(19) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C7 N1 84.0(4) . . . . ?
C2 C1 C7 N2 -100.8(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
P3 P4 C13 Si2 -147.6(3) . . . . ?
P3 P4 C13 C12 -12.6(2) . . . . ?
P3 P4 C25 C26 -82.4(2) . . . . ?
P3 P4 C25 C30 113.73(17) . . . . ?
P3 C19 C20 C21 176.2(2) . . . . ?
P3 C19 C20 C38 -3.7(4) . . . . ?
P3 C19 C24 C23 -176.7(2) . . . . ?
P3 C19 C24 C42 -1.3(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
P4 P3 C19 C20 102.9(2) . . . . ?
P4 P3 C19 C24 -81.5(2) . . . . ?
P4 C25 C26 C27 -152.9(2) . . . . ?
P4 C25 C26 C44 26.2(4) . . . . ?
P4 C25 C30 C29 157.1(2) . . . . ?
P4 C25 C30 C48 -21.9(3) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C1 C7 N1 -95.8(3) . . . . ?
C6 C1 C7 N2 79.4(4) . . . . ?
C7 N1 C15 C16 48.9(4) . . . . ?
C7 N1 C15 C33 167.6(3) . . . . ?
C7 N1 C15 C34 -74.7(3) . . . . ?
C7 C1 C2 C3 -178.7(3) . . . . ?
C7 C1 C6 C5 180.0(3) . . . . ?
C7 Si2 N2 C10 177.9(3) . . . . ?
C7 Si2 C13 P4 -89.0(3) . . . . ?
C7 Si2 C13 C12 129.51(15) . . . . ?
C7 N2 C10 C11 -104.1(3) . . . . ?
C7 N2 C10 C17 136.3(3) . . . . ?
C7 N2 C10 C18 18.1(4) . . . . ?
C10 N2 C7 N1 -179.7(2) . . . . ?
C10 N2 C7 C1 4.3(4) . . . . ?
C10 N2 C7 Si2 -177.9(3) . . . . ?
C12 O1 Si2 Si1 112.70(13) . . . . ?
C12 O1 Si2 N1 -98.4(2) . . . . ?
C12 O1 Si2 N2 -135.21(14) . . . . ?
C12 O1 Si2 C7 -126.09(14) . . . . ?
C12 O1 Si2 C13 -4.38(14) . . . . ?
C12 Si2 N2 C7 138.08(15) . . . . ?
C12 Si2 N2 C10 -44.1(3) . . . . ?
C12 Si2 C13 P4 141.5(4) . . . . ?
C13 Si2 N2 C7 94.47(19) . . . . ?
C13 Si2 N2 C10 -87.7(3) . . . . ?
C13 P4 C25 C26 26.2(3) . . . . ?
C13 P4 C25 C30 -137.68(18) . . . . ?
C15 N1 C7 C1 -10.3(4) . . . . ?
C15 N1 C7 Si2 172.0(3) . . . . ?
C15 N1 C7 N2 173.7(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C38 C39 177.3(3) . . . . ?
C19 C20 C38 C50 59.5(3) . . . . ?
C19 C20 C38 C51 -65.2(3) . . . . ?
C19 C24 C42 C43 -82.6(3) . . . . ?
C19 C24 C42 C54 160.3(3) . . . . ?
C19 C24 C42 C55 41.1(4) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
C20 C19 C24 C42 174.5(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C20 C21 C22 C40 -173.2(4) . . . . ?
C20 C21 C22 C40A 170.5(7) . . . . ?
C21 C20 C38 C39 -2.6(3) . . . . ?
C21 C20 C38 C50 -120.4(3) . . . . ?
C21 C20 C38 C51 114.9(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C21 C22 C40 C41 -171.5(5) . . . . ?
C21 C22 C40 C52 -49.2(8) . . . . ?
C21 C22 C40 C53 68.4(6) . . . . ?
C21 C22 C40A C53A 121.2(8) . . . . ?
C21 C22 C40A C52A 3.7(14) . . . . ?
C21 C22 C40A C41A -118.6(9) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C22 C23 C24 C42 -175.4(3) . . . . ?
C23 C22 C40 C41 16.3(8) . . . . ?
C23 C22 C40 C52 138.6(6) . . . . ?
C23 C22 C40 C53 -103.8(6) . . . . ?
C23 C22 C40A C53A -67.7(10) . . . . ?
C23 C22 C40A C52A 174.8(9) . . . . ?
C23 C22 C40A C41A 52.5(11) . . . . ?
C23 C24 C42 C43 92.9(3) . . . . ?
C23 C24 C42 C54 -24.1(3) . . . . ?
C23 C24 C42 C55 -143.3(3) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
C24 C19 C20 C38 -179.4(2) . . . . ?
C25 P4 C13 Si2 87.7(3) . . . . ?
C25 P4 C13 C12 -137.3(2) . . . . ?
C25 C26 C27 C28 -4.4(4) . . . . ?
C25 C26 C44 C45 -105.4(3) . . . . ?
C25 C26 C44 C56 18.2(4) . . . . ?
C25 C26 C44 C57 136.4(3) . . . . ?
C25 C30 C48 C49 77.6(3) . . . . ?
C25 C30 C48 C60 -163.8(2) . . . . ?
C25 C30 C48 C61 -47.8(3) . . . . ?
C26 C25 C30 C29 -8.2(3) . . . . ?
C26 C25 C30 C48 172.9(2) . . . . ?
C26 C27 C28 C29 -4.0(4) . . . . ?
C26 C27 C28 C46 -179.5(2) . . . . ?
C27 C26 C44 C45 73.7(3) . . . . ?
C27 C26 C44 C56 -162.7(2) . . . . ?
C27 C26 C44 C57 -44.5(3) . . . . ?
C27 C28 C29 C30 6.5(4) . . . . ?
C27 C28 C46 C47 -45.9(3) . . . . ?
C27 C28 C46 C58 74.2(3) . . . . ?
C27 C28 C46 C59 -166.9(3) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C28 C29 C30 C48 178.6(2) . . . . ?
C29 C28 C46 C47 138.9(3) . . . . ?
C29 C28 C46 C58 -101.0(3) . . . . ?
C29 C28 C46 C59 17.8(4) . . . . ?
C29 C30 C48 C49 -101.4(3) . . . . ?
C29 C30 C48 C60 17.2(3) . . . . ?
C29 C30 C48 C61 133.2(2) . . . . ?
C30 C25 C26 C27 10.4(3) . . . . ?
C30 C25 C26 C44 -170.6(2) . . . . ?
C38 C20 C21 C22 -179.8(3) . . . . ?
C40 C22 C23 C24 172.3(4) . . . . ?
C44 C26 C27 C28 176.4(2) . . . . ?
C46 C28 C29 C30 -178.0(2) . . . . ?
C40A C22 C23 C24 -171.6(6) . . . . ?

_olex2_submission_original_sample_id FEPSI
_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_1
_database_code_depnum_ccdc_archive 'CCDC 2311389'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-11-30 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H61 N2 P Si2'
_chemical_formula_sum            'C36 H61 N2 P Si2'
_chemical_formula_weight         609.01

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.994(2)
_cell_length_b                   11.672(2)
_cell_length_c                   19.431(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.39(2)
_cell_angle_gamma                90
_cell_volume                     3789.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4158
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      24.576

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60239
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_full        25.090
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6704
_reflns_number_gt                4685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle Rev: 1387'
_computing_publication_material  'ShelXle Rev: 1387'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+0.8813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6704
_refine_ls_number_parameters     398
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.34367(4) 0.51733(6) 0.66244(4) 0.01057(17) Uani 1 1 d . . . . .
Si1 Si 0.32997(4) 0.69622(6) 0.63954(4) 0.00988(17) Uani 1 1 d . . . . .
Si2 Si 0.43756(4) 0.78061(6) 0.74868(4) 0.01508(19) Uani 1 1 d . . . . .
N2 N 0.31301(12) 0.77042(17) 0.54978(11) 0.0113(5) Uani 1 1 d D . . . .
C1 C 0.30271(15) 0.4374(2) 0.56751(14) 0.0100(5) Uani 1 1 d . . . . .
C2 C 0.35867(15) 0.3711(2) 0.55374(14) 0.0100(5) Uani 1 1 d . . . . .
C3 C 0.34210(15) 0.3512(2) 0.47718(15) 0.0130(6) Uani 1 1 d . . . . .
H3 H 0.380933 0.311806 0.468491 0.016 Uiso 1 1 calc R U . . .
C4 C 0.27146(15) 0.3859(2) 0.41212(14) 0.0118(6) Uani 1 1 d . . . . .
C5 C 0.21264(15) 0.4286(2) 0.42764(14) 0.0120(6) Uani 1 1 d . . . . .
H5 H 0.161602 0.444821 0.384714 0.014 Uiso 1 1 calc R U . . .
C6 C 0.22436(15) 0.4492(2) 0.50348(14) 0.0098(5) Uani 1 1 d . . . . .
C7 C 0.43688(15) 0.3178(2) 0.61963(15) 0.0134(6) Uani 1 1 d . . . . .
C8 C 0.42536(16) 0.2726(2) 0.68782(15) 0.0182(6) Uani 1 1 d . . . . .
H8A H 0.415599 0.336991 0.714512 0.027 Uiso 1 1 calc R U . . .
H8B H 0.473644 0.231523 0.724817 0.027 Uiso 1 1 calc R U . . .
H8C H 0.379472 0.220295 0.667649 0.027 Uiso 1 1 calc R U . . .
C9 C 0.50606(15) 0.4041(2) 0.64961(16) 0.0188(6) Uani 1 1 d . . . . .
H9A H 0.493037 0.470132 0.672621 0.028 Uiso 1 1 calc R U . . .
H9B H 0.514347 0.429776 0.605976 0.028 Uiso 1 1 calc R U . . .
H9C H 0.554998 0.367518 0.689387 0.028 Uiso 1 1 calc R U . . .
C10 C 0.46259(16) 0.2129(2) 0.58870(16) 0.0200(6) Uani 1 1 d . . . . .
H10A H 0.507072 0.173881 0.632421 0.030 Uiso 1 1 calc R U . . .
H10B H 0.479694 0.238139 0.550856 0.030 Uiso 1 1 calc R U . . .
H10C H 0.417337 0.160010 0.563166 0.030 Uiso 1 1 calc R U . . .
C11 C 0.26058(16) 0.3687(2) 0.32937(15) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.32445(18) 0.4373(3) 0.32051(17) 0.0272(7) Uani 1 1 d . . . . .
H12A H 0.318310 0.518902 0.328185 0.041 Uiso 1 1 calc R U . . .
H12B H 0.318259 0.425259 0.268002 0.041 Uiso 1 1 calc R U . . .
H12C H 0.377704 0.411537 0.359678 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2698(2) 0.2412(3) 0.31536(17) 0.0326(8) Uani 1 1 d . . . . .
H13A H 0.227698 0.196949 0.318651 0.049 Uiso 1 1 calc R U . . .
H13B H 0.322330 0.213998 0.355168 0.049 Uiso 1 1 calc R U . . .
H13C H 0.265353 0.231537 0.263331 0.049 Uiso 1 1 calc R U . . .
C14 C 0.17888(19) 0.4100(3) 0.26650(17) 0.0341(8) Uani 1 1 d . . . . .
H14A H 0.136752 0.364350 0.268843 0.051 Uiso 1 1 calc R U . . .
H14B H 0.175495 0.401197 0.214856 0.051 Uiso 1 1 calc R U . . .
H14C H 0.171934 0.490836 0.275446 0.051 Uiso 1 1 calc R U . . .
C15 C 0.14682(15) 0.4770(2) 0.50814(14) 0.0125(6) Uani 1 1 d . . . . .
C16 C 0.08383(16) 0.3835(2) 0.46260(17) 0.0202(6) Uani 1 1 d . . . . .
H16A H 0.104376 0.308513 0.486446 0.030 Uiso 1 1 calc R U . . .
H16B H 0.073021 0.382545 0.408009 0.030 Uiso 1 1 calc R U . . .
H16C H 0.034236 0.400161 0.464540 0.030 Uiso 1 1 calc R U . . .
C17 C 0.11308(16) 0.5923(2) 0.47002(16) 0.0174(6) Uani 1 1 d . . . . .
H17A H 0.151142 0.653123 0.499416 0.026 Uiso 1 1 calc R U . . .
H17B H 0.062228 0.606241 0.470078 0.026 Uiso 1 1 calc R U . . .
H17C H 0.104137 0.591718 0.416017 0.026 Uiso 1 1 calc R U . . .
C18 C 0.15512(16) 0.4747(3) 0.59041(15) 0.0210(7) Uani 1 1 d . . . . .
H18A H 0.189400 0.538127 0.621225 0.032 Uiso 1 1 calc R U . . .
H18B H 0.179138 0.401812 0.615783 0.032 Uiso 1 1 calc R U . . .
H18C H 0.102148 0.482549 0.586900 0.032 Uiso 1 1 calc R U . . .
C19 C 0.44219(17) 0.7147(3) 0.83888(16) 0.0244(7) Uani 1 1 d . . . . .
H19A H 0.489186 0.743978 0.885244 0.037 Uiso 1 1 calc R U . . .
H19B H 0.446134 0.631252 0.836470 0.037 Uiso 1 1 calc R U . . .
H19C H 0.393649 0.734553 0.842004 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4290(2) 0.9400(3) 0.75172(18) 0.0328(8) Uani 1 1 d . . . . .
H20A H 0.480659 0.972114 0.789765 0.049 Uiso 1 1 calc R U . . .
H20B H 0.388271 0.959447 0.767154 0.049 Uiso 1 1 calc R U . . .
H20C H 0.413549 0.971884 0.699815 0.049 Uiso 1 1 calc R U . . .
C21 C 0.53248(17) 0.7519(3) 0.74429(17) 0.0255(7) Uani 1 1 d . . . . .
H21A H 0.578305 0.778082 0.792836 0.038 Uiso 1 1 calc R U . . .
H21B H 0.531305 0.793026 0.699795 0.038 Uiso 1 1 calc R U . . .
H21C H 0.537432 0.669450 0.737928 0.038 Uiso 1 1 calc R U . . .
N1 N 0.24235(12) 0.79724(18) 0.60769(12) 0.0113(5) Uani 1 1 d D . . . .
C22A C 0.19212(15) 0.8439(2) 0.64158(15) 0.0154(6) Uani 0.848(6) 1 d D . P A 1
C23A C 0.1988(3) 0.9731(3) 0.6526(3) 0.0254(10) Uani 0.848(6) 1 d D . P A 1
H23A H 0.174938 0.996265 0.685495 0.038 Uiso 0.848(6) 1 calc R U P A 1
H23B H 0.170368 1.010756 0.601567 0.038 Uiso 0.848(6) 1 calc R U P A 1
H23C H 0.255279 0.995472 0.678006 0.038 Uiso 0.848(6) 1 calc R U P A 1
C24A C 0.10348(19) 0.8117(4) 0.5900(2) 0.0267(10) Uani 0.848(6) 1 d D . P A 1
H24A H 0.071740 0.841783 0.613632 0.040 Uiso 0.848(6) 1 calc R U P A 1
H24B H 0.098224 0.728151 0.585875 0.040 Uiso 0.848(6) 1 calc R U P A 1
H24C H 0.084124 0.844767 0.537739 0.040 Uiso 0.848(6) 1 calc R U P A 1
C25A C 0.2218(2) 0.7858(3) 0.7210(2) 0.0205(9) Uani 0.848(6) 1 d D . P A 1
H25A H 0.186797 0.806531 0.743204 0.031 Uiso 0.848(6) 1 calc R U P A 1
H25B H 0.276557 0.811080 0.756330 0.031 Uiso 0.848(6) 1 calc R U P A 1
H25C H 0.221181 0.702502 0.714419 0.031 Uiso 0.848(6) 1 calc R U P A 1
C22B C 0.19212(15) 0.8439(2) 0.64158(15) 0.0154(6) Uani 0.152(6) 1 d D . P A 2
C23B C 0.2348(13) 0.9538(14) 0.6865(12) 0.0254(10) Uani 0.152(6) 1 d D . P A 2
H23D H 0.204130 0.988033 0.710012 0.038 Uiso 0.152(6) 1 calc R U P A 2
H23E H 0.288641 0.934403 0.727758 0.038 Uiso 0.152(6) 1 calc R U P A 2
H23F H 0.238634 1.008583 0.650217 0.038 Uiso 0.152(6) 1 calc R U P A 2
C24B C 0.1099(8) 0.878(2) 0.5756(9) 0.0267(10) Uani 0.152(6) 1 d D . P A 2
H24D H 0.077098 0.908084 0.597871 0.040 Uiso 0.152(6) 1 calc R U P A 2
H24E H 0.116189 0.936102 0.542760 0.040 Uiso 0.152(6) 1 calc R U P A 2
H24F H 0.083698 0.809925 0.543716 0.040 Uiso 0.152(6) 1 calc R U P A 2
C25B C 0.1877(13) 0.7512(15) 0.6927(11) 0.0205(9) Uani 0.152(6) 1 d D . P A 2
H25D H 0.155195 0.777567 0.716524 0.031 Uiso 0.152(6) 1 calc R U P A 2
H25E H 0.163156 0.682769 0.661117 0.031 Uiso 0.152(6) 1 calc R U P A 2
H25F H 0.241727 0.732740 0.733923 0.031 Uiso 0.152(6) 1 calc R U P A 2
C26 C 0.34821(16) 0.7696(2) 0.49615(15) 0.0153(6) Uani 1 1 d D . . . .
C27 C 0.28361(19) 0.7495(3) 0.41211(15) 0.0320(8) Uani 1 1 d D . . . .
H27A H 0.308599 0.740698 0.378401 0.048 Uiso 1 1 calc R U . . .
H27B H 0.246992 0.815074 0.394268 0.048 Uiso 1 1 calc R U . . .
H27C H 0.253704 0.679824 0.409611 0.048 Uiso 1 1 calc R U . . .
C28 C 0.39259(19) 0.8816(2) 0.5029(2) 0.0304(8) Uani 1 1 d D . . . .
H28A H 0.419216 0.877291 0.470442 0.046 Uiso 1 1 calc R U . . .
H28B H 0.432657 0.894094 0.557607 0.046 Uiso 1 1 calc R U . . .
H28C H 0.354374 0.945289 0.485089 0.046 Uiso 1 1 calc R U . . .
C29 C 0.40654(17) 0.6691(2) 0.52137(16) 0.0217(7) Uani 1 1 d D . . . .
H29A H 0.431331 0.664529 0.487268 0.033 Uiso 1 1 calc R U . . .
H29B H 0.377607 0.597781 0.517445 0.033 Uiso 1 1 calc R U . . .
H29C H 0.448146 0.680344 0.575606 0.033 Uiso 1 1 calc R U . . .
C30 C 0.25443(15) 0.8351(2) 0.54969(14) 0.0113(6) Uani 1 1 d . . . . .
C31 C 0.21280(15) 0.9327(2) 0.49645(14) 0.0138(6) Uani 1 1 d . . . . .
C32 C 0.14029(17) 0.9160(2) 0.42935(16) 0.0234(7) Uani 1 1 d . . . . .
H32 H 0.117364 0.841600 0.416662 0.028 Uiso 1 1 calc R U . . .
C33 C 0.10141(19) 1.0077(2) 0.38093(17) 0.0292(7) Uani 1 1 d . . . . .
H33 H 0.051932 0.995987 0.334902 0.035 Uiso 1 1 calc R U . . .
C34 C 0.13412(18) 1.1158(2) 0.39921(16) 0.0246(7) Uani 1 1 d . . . . .
H34 H 0.107420 1.178460 0.365662 0.030 Uiso 1 1 calc R U . . .
C35 C 0.20588(17) 1.1332(2) 0.46642(16) 0.0209(7) Uani 1 1 d . . . . .
H35 H 0.227996 1.207995 0.479514 0.025 Uiso 1 1 calc R U . . .
C36 C 0.24551(16) 1.0417(2) 0.51464(15) 0.0158(6) Uani 1 1 d . . . . .
H36 H 0.295256 1.053581 0.560318 0.019 Uiso 1 1 calc R U . . .


_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
P1 C1 1.874(2) . ?
P1 Si1 2.1250(10) . ?
Si1 N2 1.833(2) . ?
Si1 N1 1.888(2) . ?
Si1 C30 2.313(3) . ?
Si1 Si2 2.3501(12) . ?
Si2 C20 1.871(3) . ?
Si2 C21 1.875(3) . ?
Si2 C19 1.877(3) . ?
N2 C30 1.344(3) . ?
N2 C26 1.482(3) . ?
C1 C6 1.422(3) . ?
C1 C2 1.439(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.557(3) . ?
C3 C4 1.396(4) . ?
C4 C5 1.381(4) . ?
C4 C11 1.534(3) . ?
C5 C6 1.403(3) . ?
C6 C15 1.552(3) . ?
C7 C9 1.534(4) . ?
C7 C8 1.535(4) . ?
C7 C10 1.542(4) . ?
C11 C14 1.526(4) . ?
C11 C12 1.530(4) . ?
C11 C13 1.538(4) . ?
C15 C17 1.523(4) . ?
C15 C18 1.530(3) . ?
C15 C16 1.549(4) . ?
N1 C30 1.328(3) . ?
N1 C22B 1.496(3) . ?
N1 C22A 1.496(3) . ?
C22A C23A 1.519(4) . ?
C22A C25A 1.527(4) . ?
C22A C24A 1.541(4) . ?
C22B C25B 1.498(11) . ?
C22B C24B 1.527(11) . ?
C22B C23B 1.546(12) . ?
C26 C27 1.524(4) . ?
C26 C29 1.526(4) . ?
C26 C28 1.527(4) . ?
C30 C31 1.489(4) . ?
C31 C36 1.385(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.376(4) . ?
C34 C35 1.383(4) . ?
C35 C36 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Si1 109.30(8) . . ?
N2 Si1 N1 70.39(9) . . ?
N2 Si1 P1 127.74(7) . . ?
N1 Si1 P1 133.12(8) . . ?
N2 Si1 C30 35.48(9) . . ?
N1 Si1 C30 35.04(9) . . ?
P1 Si1 C30 144.76(7) . . ?
N2 Si1 Si2 110.16(8) . . ?
N1 Si1 Si2 106.67(7) . . ?
P1 Si1 Si2 104.80(4) . . ?
C30 Si1 Si2 110.41(7) . . ?
C20 Si2 C21 106.22(15) . . ?
C20 Si2 C19 110.12(14) . . ?
C21 Si2 C19 110.49(14) . . ?
C20 Si2 Si1 113.19(10) . . ?
C21 Si2 Si1 109.04(10) . . ?
C19 Si2 Si1 107.78(10) . . ?
C30 N2 C26 130.8(2) . . ?
C30 N2 Si1 92.15(15) . . ?
C26 N2 Si1 137.06(17) . . ?
C6 C1 C2 116.6(2) . . ?
C6 C1 P1 125.83(19) . . ?
C2 C1 P1 116.94(18) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C7 117.2(2) . . ?
C1 C2 C7 124.2(2) . . ?
C2 C3 C4 123.6(2) . . ?
C5 C4 C3 115.8(2) . . ?
C5 C4 C11 123.8(2) . . ?
C3 C4 C11 120.3(2) . . ?
C4 C5 C6 123.4(2) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C15 114.6(2) . . ?
C1 C6 C15 126.6(2) . . ?
C9 C7 C8 110.2(2) . . ?
C9 C7 C10 107.2(2) . . ?
C8 C7 C10 105.4(2) . . ?
C9 C7 C2 111.1(2) . . ?
C8 C7 C2 112.0(2) . . ?
C10 C7 C2 110.6(2) . . ?
C14 C11 C12 107.7(2) . . ?
C14 C11 C4 112.1(2) . . ?
C12 C11 C4 109.3(2) . . ?
C14 C11 C13 108.8(2) . . ?
C12 C11 C13 108.8(2) . . ?
C4 C11 C13 110.0(2) . . ?
C17 C15 C18 109.5(2) . . ?
C17 C15 C16 108.2(2) . . ?
C18 C15 C16 104.6(2) . . ?
C17 C15 C6 110.4(2) . . ?
C18 C15 C6 115.3(2) . . ?
C16 C15 C6 108.4(2) . . ?
C30 N1 C22B 131.0(2) . . ?
C30 N1 C22A 131.0(2) . . ?
C30 N1 Si1 90.27(16) . . ?
C22B N1 Si1 136.94(16) . . ?
C22A N1 Si1 136.94(16) . . ?
N1 C22A C23A 113.3(2) . . ?
N1 C22A C25A 106.0(2) . . ?
C23A C22A C25A 109.4(2) . . ?
N1 C22A C24A 110.7(2) . . ?
C23A C22A C24A 109.0(3) . . ?
C25A C22A C24A 108.2(3) . . ?
N1 C22B C25B 106.1(8) . . ?
N1 C22B C24B 109.6(7) . . ?
C25B C22B C24B 112.6(10) . . ?
N1 C22B C23B 106.1(8) . . ?
C25B C22B C23B 113.8(10) . . ?
C24B C22B C23B 108.3(10) . . ?
N2 C26 C27 110.6(2) . . ?
N2 C26 C29 106.3(2) . . ?
C27 C26 C29 108.5(2) . . ?
N2 C26 C28 110.4(2) . . ?
C27 C26 C28 110.8(2) . . ?
C29 C26 C28 110.1(2) . . ?
N1 C30 N2 106.8(2) . . ?
N1 C30 C31 126.5(2) . . ?
N2 C30 C31 126.6(2) . . ?
N1 C30 Si1 54.69(13) . . ?
N2 C30 Si1 52.37(12) . . ?
C31 C30 Si1 174.08(19) . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 C30 120.0(2) . . ?
C32 C31 C30 120.5(2) . . ?
C33 C32 C31 120.0(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 C35 120.0(3) . . ?
C34 C35 C36 120.1(3) . . ?
C35 C36 C31 120.1(3) . . ?

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
N1 Si1 N2 C30 3.98(14) . . . . ?
P1 Si1 N2 C30 133.90(13) . . . . ?
Si2 Si1 N2 C30 -97.18(14) . . . . ?
N1 Si1 N2 C26 -178.2(3) . . . . ?
P1 Si1 N2 C26 -48.3(3) . . . . ?
C30 Si1 N2 C26 177.8(3) . . . . ?
Si2 Si1 N2 C26 80.6(2) . . . . ?
Si1 P1 C1 C6 -54.5(2) . . . . ?
Si1 P1 C1 C2 115.92(18) . . . . ?
C6 C1 C2 C3 18.1(3) . . . . ?
P1 C1 C2 C3 -153.27(19) . . . . ?
C6 C1 C2 C7 -160.9(2) . . . . ?
P1 C1 C2 C7 27.7(3) . . . . ?
C1 C2 C3 C4 -4.2(4) . . . . ?
C7 C2 C3 C4 174.9(2) . . . . ?
C2 C3 C4 C5 -8.5(4) . . . . ?
C2 C3 C4 C11 175.3(2) . . . . ?
C3 C4 C5 C6 7.1(4) . . . . ?
C11 C4 C5 C6 -176.8(2) . . . . ?
C4 C5 C6 C1 7.0(4) . . . . ?
C4 C5 C6 C15 -170.0(2) . . . . ?
C2 C1 C6 C5 -19.4(3) . . . . ?
P1 C1 C6 C5 151.1(2) . . . . ?
C2 C1 C6 C15 157.2(2) . . . . ?
P1 C1 C6 C15 -32.4(4) . . . . ?
C3 C2 C7 C9 94.8(3) . . . . ?
C1 C2 C7 C9 -86.2(3) . . . . ?
C3 C2 C7 C8 -141.4(2) . . . . ?
C1 C2 C7 C8 37.6(3) . . . . ?
C3 C2 C7 C10 -24.2(3) . . . . ?
C1 C2 C7 C10 154.8(2) . . . . ?
C5 C4 C11 C14 2.9(4) . . . . ?
C3 C4 C11 C14 178.9(3) . . . . ?
C5 C4 C11 C12 122.3(3) . . . . ?
C3 C4 C11 C12 -61.8(3) . . . . ?
C5 C4 C11 C13 -118.3(3) . . . . ?
C3 C4 C11 C13 57.7(3) . . . . ?
C5 C6 C15 C17 -67.6(3) . . . . ?
C1 C6 C15 C17 115.7(3) . . . . ?
C5 C6 C15 C18 167.6(2) . . . . ?
C1 C6 C15 C18 -9.1(4) . . . . ?
C5 C6 C15 C16 50.7(3) . . . . ?
C1 C6 C15 C16 -125.9(3) . . . . ?
N2 Si1 N1 C30 -4.03(14) . . . . ?
P1 Si1 N1 C30 -127.84(14) . . . . ?
Si2 Si1 N1 C30 101.94(14) . . . . ?
N2 Si1 N1 C22B -169.0(3) . . . . ?
P1 Si1 N1 C22B 67.2(3) . . . . ?
C30 Si1 N1 C22B -165.0(3) . . . . ?
Si2 Si1 N1 C22B -63.0(3) . . . . ?
N2 Si1 N1 C22A -169.0(3) . . . . ?
P1 Si1 N1 C22A 67.2(3) . . . . ?
C30 Si1 N1 C22A -165.0(3) . . . . ?
Si2 Si1 N1 C22A -63.0(3) . . . . ?
C30 N1 C22A C23A -43.1(4) . . . . ?
Si1 N1 C22A C23A 116.8(3) . . . . ?
C30 N1 C22A C25A -163.1(3) . . . . ?
Si1 N1 C22A C25A -3.2(4) . . . . ?
C30 N1 C22A C24A 79.7(4) . . . . ?
Si1 N1 C22A C24A -120.4(3) . . . . ?
C30 N1 C22B C25B 167.4(10) . . . . ?
Si1 N1 C22B C25B -32.6(10) . . . . ?
C30 N1 C22B C24B 45.6(11) . . . . ?
Si1 N1 C22B C24B -154.5(10) . . . . ?
C30 N1 C22B C23B -71.1(10) . . . . ?
Si1 N1 C22B C23B 88.8(10) . . . . ?
C30 N2 C26 C27 -56.7(3) . . . . ?
Si1 N2 C26 C27 126.2(2) . . . . ?
C30 N2 C26 C29 -174.3(3) . . . . ?
Si1 N2 C26 C29 8.6(3) . . . . ?
C30 N2 C26 C28 66.3(3) . . . . ?
Si1 N2 C26 C28 -110.8(3) . . . . ?
C22B N1 C30 N2 171.9(2) . . . . ?
C22A N1 C30 N2 171.9(2) . . . . ?
Si1 N1 C30 N2 5.41(19) . . . . ?
C22B N1 C30 C31 -6.4(4) . . . . ?
C22A N1 C30 C31 -6.4(4) . . . . ?
Si1 N1 C30 C31 -172.8(2) . . . . ?
C22B N1 C30 Si1 166.4(3) . . . . ?
C22A N1 C30 Si1 166.4(3) . . . . ?
C26 N2 C30 N1 176.4(2) . . . . ?
Si1 N2 C30 N1 -5.6(2) . . . . ?
C26 N2 C30 C31 -5.3(4) . . . . ?
Si1 N2 C30 C31 172.7(2) . . . . ?
C26 N2 C30 Si1 -178.0(3) . . . . ?
N1 C30 C31 C36 92.4(3) . . . . ?
N2 C30 C31 C36 -85.6(3) . . . . ?
N1 C30 C31 C32 -86.2(3) . . . . ?
N2 C30 C31 C32 95.9(3) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
C30 C31 C32 C33 178.9(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C31 -1.1(4) . . . . ?
C32 C31 C36 C35 0.4(4) . . . . ?
C30 C31 C36 C35 -178.2(2) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2370052'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H90 Mo N2 O5 P2 Si2, 5(C6 H6)'
_chemical_formula_sum            'C90 H120 Mo N2 O5 P2 Si2'
_chemical_formula_weight         1523.93

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   14.748(2)
_cell_length_b                   18.855(2)
_cell_length_c                   31.225(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8682.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.185
_cell_measurement_theta_max      22.1555

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.265
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            198112
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17772
_reflns_number_gt                13803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle Rev: 1387'
_computing_publication_material  'ShelXle Rev: 1387'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.4343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17772
_refine_ls_number_parameters     1266
_refine_ls_number_restraints     5608
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo 0.30344(2) 0.33679(2) 0.75804(2) 0.02150(9) Uani 1 1 d . . . . .
P2 P 0.47681(7) 0.34479(7) 0.66951(3) 0.0276(3) Uani 1 1 d . . . . .
C7 C 0.3803(3) 0.3402(3) 0.63006(12) 0.0256(9) Uani 1 1 d . . . . .
C8 C 0.3369(3) 0.4025(2) 0.61445(14) 0.0249(10) Uani 1 1 d . . . . .
C9 C 0.2567(3) 0.3953(2) 0.59107(14) 0.0299(11) Uani 1 1 d D . . . .
H9 H 0.226196 0.437122 0.582115 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2192(3) 0.3303(3) 0.58023(13) 0.0319(10) Uani 1 1 d D . . . .
C11 C 0.2696(3) 0.2709(2) 0.59049(15) 0.0308(11) Uani 1 1 d D . . . .
H11 H 0.248063 0.225929 0.581220 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3505(3) 0.2733(2) 0.61376(14) 0.0292(11) Uani 1 1 d . . . . .
C13 C 0.3758(3) 0.4789(3) 0.61972(15) 0.0308(11) Uani 1 1 d . . . . .
C14 C 0.4754(3) 0.4803(3) 0.60562(16) 0.0386(12) Uani 1 1 d . . . . .
H14A H 0.499268 0.528585 0.608627 0.058 Uiso 1 1 calc R U . . .
H14B H 0.479824 0.465455 0.575624 0.058 Uiso 1 1 calc R U . . .
H14C H 0.510681 0.447905 0.623603 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3666(4) 0.5051(3) 0.66583(15) 0.0416(13) Uani 1 1 d . . . . .
H15A H 0.394987 0.551897 0.668505 0.062 Uiso 1 1 calc R U . . .
H15B H 0.396568 0.471670 0.685217 0.062 Uiso 1 1 calc R U . . .
H15C H 0.302186 0.508641 0.673336 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3264(4) 0.5327(2) 0.59128(16) 0.0410(13) Uani 1 1 d . . . . .
H16A H 0.355466 0.579202 0.594044 0.062 Uiso 1 1 calc R U . . .
H16B H 0.262858 0.536175 0.600251 0.062 Uiso 1 1 calc R U . . .
H16C H 0.329231 0.517108 0.561374 0.062 Uiso 1 1 calc R U . . .
C17A C 0.1299(5) 0.3246(5) 0.5548(3) 0.037(2) Uani 0.714(16) 1 d D U P A 1
C18A C 0.0542(6) 0.3520(8) 0.5836(3) 0.062(3) Uani 0.714(16) 1 d D U P A 1
H18A H 0.067986 0.400622 0.592542 0.093 Uiso 0.714(16) 1 calc R U P A 1
H18B H -0.003275 0.351338 0.567879 0.093 Uiso 0.714(16) 1 calc R U P A 1
H18C H 0.049285 0.321556 0.608953 0.093 Uiso 0.714(16) 1 calc R U P A 1
C19A C 0.1069(6) 0.2491(4) 0.5414(4) 0.052(3) Uani 0.714(16) 1 d D . P A 1
H19A H 0.155012 0.230719 0.522779 0.079 Uiso 0.714(16) 1 calc R U P A 1
H19B H 0.101780 0.219138 0.566889 0.079 Uiso 0.714(16) 1 calc R U P A 1
H19C H 0.049220 0.248920 0.525816 0.079 Uiso 0.714(16) 1 calc R U P A 1
C20A C 0.1330(7) 0.3722(5) 0.5147(3) 0.037(2) Uani 0.714(16) 1 d D U P A 1
H20A H 0.147783 0.420903 0.523139 0.055 Uiso 0.714(16) 1 calc R U P A 1
H20B H 0.179474 0.354493 0.494951 0.055 Uiso 0.714(16) 1 calc R U P A 1
H20C H 0.073796 0.371471 0.500454 0.055 Uiso 0.714(16) 1 calc R U P A 1
C17B C 0.1225(12) 0.3299(12) 0.5616(7) 0.043(4) Uani 0.286(16) 1 d D U P A 2
C18B C 0.0621(16) 0.3890(13) 0.5801(10) 0.055(5) Uani 0.286(16) 1 d D U P A 2
H18D H 0.090479 0.435152 0.574919 0.082 Uiso 0.286(16) 1 calc R U P A 2
H18E H 0.002507 0.387603 0.566205 0.082 Uiso 0.286(16) 1 calc R U P A 2
H18F H 0.054717 0.381748 0.610995 0.082 Uiso 0.286(16) 1 calc R U P A 2
C19B C 0.0761(14) 0.2597(10) 0.5703(10) 0.058(6) Uani 0.286(16) 1 d D . P A 2
H19D H 0.070110 0.252878 0.601287 0.088 Uiso 0.286(16) 1 calc R U P A 2
H19E H 0.015767 0.259808 0.557124 0.088 Uiso 0.286(16) 1 calc R U P A 2
H19F H 0.112322 0.221113 0.558144 0.088 Uiso 0.286(16) 1 calc R U P A 2
C20B C 0.1309(19) 0.3393(18) 0.5134(6) 0.060(6) Uani 0.286(16) 1 d D U P A 2
H20D H 0.160848 0.384596 0.507233 0.090 Uiso 0.286(16) 1 calc R U P A 2
H20E H 0.166940 0.300393 0.501467 0.090 Uiso 0.286(16) 1 calc R U P A 2
H20F H 0.070386 0.339089 0.500446 0.090 Uiso 0.286(16) 1 calc R U P A 2
C21 C 0.4037(3) 0.2031(2) 0.61875(15) 0.0336(11) Uani 1 1 d . . . . .
C22 C 0.3679(4) 0.1441(3) 0.58885(17) 0.0485(15) Uani 1 1 d . . . . .
H22A H 0.406957 0.102258 0.591232 0.073 Uiso 1 1 calc R U . . .
H22B H 0.368208 0.161177 0.559200 0.073 Uiso 1 1 calc R U . . .
H22C H 0.305886 0.131549 0.597150 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5033(3) 0.2145(3) 0.60509(18) 0.0469(14) Uani 1 1 d . . . . .
H23A H 0.536785 0.169921 0.608068 0.070 Uiso 1 1 calc R U . . .
H23B H 0.531013 0.250798 0.623373 0.070 Uiso 1 1 calc R U . . .
H23C H 0.505263 0.230154 0.575171 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3969(4) 0.1745(3) 0.66425(15) 0.0440(14) Uani 1 1 d . . . . .
H24A H 0.432580 0.130836 0.666645 0.066 Uiso 1 1 calc R U . . .
H24B H 0.333349 0.164402 0.671038 0.066 Uiso 1 1 calc R U . . .
H24C H 0.420488 0.209919 0.684358 0.066 Uiso 1 1 calc R U . . .
P1 P 0.39924(7) 0.33930(7) 0.82427(3) 0.0249(2) Uani 1 1 d D . . . .
C25 C 0.3811(3) 0.3413(3) 0.88291(12) 0.0261(9) Uani 1 1 d . . . . .
C26 C 0.3794(3) 0.2763(2) 0.90715(14) 0.0284(11) Uani 1 1 d . . . . .
C27 C 0.3917(3) 0.2814(3) 0.95153(15) 0.0325(11) Uani 1 1 d . . . . .
H27 H 0.393754 0.238780 0.967715 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4010(3) 0.3454(3) 0.97324(13) 0.0313(10) Uani 1 1 d . . . . .
C29 C 0.3880(3) 0.4065(3) 0.94966(15) 0.0320(11) Uani 1 1 d . . . . .
H29 H 0.386455 0.450479 0.964490 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3771(3) 0.4073(2) 0.90523(15) 0.0277(11) Uani 1 1 d . . . . .
C31 C 0.3565(3) 0.2024(2) 0.88834(15) 0.0332(12) Uani 1 1 d . . . . .
C32 C 0.3527(4) 0.1446(2) 0.92303(16) 0.0452(14) Uani 1 1 d . . . . .
H32A H 0.334181 0.099555 0.910055 0.068 Uiso 1 1 calc R U . . .
H32B H 0.308725 0.158234 0.945079 0.068 Uiso 1 1 calc R U . . .
H32C H 0.412741 0.139218 0.936062 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4243(4) 0.1758(2) 0.85446(15) 0.0380(12) Uani 1 1 d . . . . .
H33A H 0.408889 0.127069 0.846280 0.057 Uiso 1 1 calc R U . . .
H33B H 0.485791 0.176854 0.866371 0.057 Uiso 1 1 calc R U . . .
H33C H 0.421484 0.206461 0.829161 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2606(3) 0.2065(3) 0.86860(16) 0.0383(13) Uani 1 1 d . . . . .
H34A H 0.243651 0.159826 0.857293 0.057 Uiso 1 1 calc R U . . .
H34B H 0.260340 0.241316 0.845324 0.057 Uiso 1 1 calc R U . . .
H34C H 0.217064 0.220800 0.890661 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4228(3) 0.3461(3) 1.02134(13) 0.0360(11) Uani 1 1 d . . . . .
C36 C 0.5182(4) 0.3162(3) 1.02747(17) 0.0636(18) Uani 1 1 d . . . . .
H36A H 0.534296 0.317694 1.057905 0.095 Uiso 1 1 calc R U . . .
H36B H 0.561616 0.344590 1.011039 0.095 Uiso 1 1 calc R U . . .
H36C H 0.519899 0.266946 1.017391 0.095 Uiso 1 1 calc R U . . .
C37 C 0.3542(5) 0.3018(3) 1.04570(18) 0.071(2) Uani 1 1 d . . . . .
H37A H 0.369538 0.301873 1.076240 0.106 Uiso 1 1 calc R U . . .
H37B H 0.355376 0.252984 1.034882 0.106 Uiso 1 1 calc R U . . .
H37C H 0.293510 0.321792 1.041706 0.106 Uiso 1 1 calc R U . . .
C38 C 0.4212(4) 0.4213(3) 1.03974(16) 0.0522(14) Uani 1 1 d . . . . .
H38A H 0.433955 0.419469 1.070530 0.078 Uiso 1 1 calc R U . . .
H38B H 0.361323 0.442356 1.035049 0.078 Uiso 1 1 calc R U . . .
H38C H 0.467442 0.450184 1.025445 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3533(3) 0.4794(2) 0.88398(15) 0.0306(11) Uani 1 1 d . . . . .
C40 C 0.3474(4) 0.5400(2) 0.91734(16) 0.0378(12) Uani 1 1 d . . . . .
H40A H 0.329257 0.584021 0.903015 0.057 Uiso 1 1 calc R U . . .
H40B H 0.406780 0.546598 0.930861 0.057 Uiso 1 1 calc R U . . .
H40C H 0.302474 0.527763 0.939246 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2583(3) 0.4737(3) 0.86383(15) 0.0336(12) Uani 1 1 d . . . . .
H41A H 0.244043 0.517926 0.848760 0.050 Uiso 1 1 calc R U . . .
H41B H 0.213339 0.465545 0.886390 0.050 Uiso 1 1 calc R U . . .
H41C H 0.257184 0.434123 0.843519 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4233(4) 0.5036(2) 0.85069(15) 0.0351(11) Uani 1 1 d . . . . .
H42A H 0.411839 0.553239 0.843056 0.053 Uiso 1 1 calc R U . . .
H42B H 0.418296 0.473945 0.825033 0.053 Uiso 1 1 calc R U . . .
H42C H 0.484382 0.499169 0.862722 0.053 Uiso 1 1 calc R U . . .
Si1 Si 0.53678(7) 0.34049(7) 0.75554(4) 0.0247(2) Uani 1 1 d D . . . .
N2 N 0.6335(2) 0.28301(17) 0.74511(12) 0.0278(8) Uani 1 1 d . . . . .
C43 C 0.6553(3) 0.2059(2) 0.74397(16) 0.0277(10) Uani 1 1 d . . . . .
C44 C 0.5685(3) 0.1684(2) 0.75684(19) 0.0485(13) Uani 1 1 d . . . . .
H44A H 0.578494 0.117057 0.756794 0.073 Uiso 1 1 calc R U . . .
H44B H 0.520348 0.180289 0.736431 0.073 Uiso 1 1 calc R U . . .
H44C H 0.550569 0.183760 0.785611 0.073 Uiso 1 1 calc R U . . .
C45 C 0.6835(5) 0.1829(3) 0.69968(17) 0.0549(16) Uani 1 1 d . . . . .
H45A H 0.690213 0.131201 0.699026 0.082 Uiso 1 1 calc R U . . .
H45B H 0.741400 0.205195 0.692255 0.082 Uiso 1 1 calc R U . . .
H45C H 0.637085 0.197329 0.678962 0.082 Uiso 1 1 calc R U . . .
C46 C 0.7284(4) 0.1877(3) 0.77613(18) 0.0498(16) Uani 1 1 d . . . . .
H46A H 0.739571 0.136435 0.775643 0.075 Uiso 1 1 calc R U . . .
H46B H 0.708725 0.201884 0.804842 0.075 Uiso 1 1 calc R U . . .
H46C H 0.784408 0.212870 0.768718 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6869(3) 0.3393(2) 0.73837(13) 0.0258(8) Uani 1 1 d . . . . .
C48 C 0.7817(3) 0.3381(3) 0.72342(13) 0.0282(9) Uani 1 1 d . . . . .
C49 C 0.8548(3) 0.3418(3) 0.75167(15) 0.0395(11) Uani 1 1 d . . . . .
H49 H 0.844524 0.345597 0.781615 0.047 Uiso 1 1 calc R U . . .
C50 C 0.9425(3) 0.3399(4) 0.73576(18) 0.0544(14) Uani 1 1 d . . . . .
H50 H 0.992467 0.342372 0.754892 0.065 Uiso 1 1 calc R U . . .
C51 C 0.9573(4) 0.3345(4) 0.69289(19) 0.0587(15) Uani 1 1 d . . . . .
H51 H 1.017718 0.332880 0.682330 0.070 Uiso 1 1 calc R U . . .
C52 C 0.8852(3) 0.3313(3) 0.66444(17) 0.0515(14) Uani 1 1 d . . . . .
H52 H 0.896198 0.327639 0.634542 0.062 Uiso 1 1 calc R U . . .
C53 C 0.7974(3) 0.3334(3) 0.67975(14) 0.0383(10) Uani 1 1 d . . . . .
H53 H 0.747814 0.331665 0.660361 0.046 Uiso 1 1 calc R U . . .
N1 N 0.6349(2) 0.39659(17) 0.74539(12) 0.0263(8) Uani 1 1 d . . . . .
C54 C 0.6587(3) 0.4741(2) 0.74321(16) 0.0285(10) Uani 1 1 d . . . . .
C55 C 0.7246(4) 0.4935(3) 0.77834(18) 0.0531(17) Uani 1 1 d . . . . .
H55A H 0.733925 0.544935 0.778514 0.080 Uiso 1 1 calc R U . . .
H55B H 0.782612 0.469585 0.773250 0.080 Uiso 1 1 calc R U . . .
H55C H 0.700016 0.478451 0.806055 0.080 Uiso 1 1 calc R U . . .
C56 C 0.6928(4) 0.4928(3) 0.69895(16) 0.0491(14) Uani 1 1 d . . . . .
H56A H 0.702332 0.544170 0.697048 0.074 Uiso 1 1 calc R U . . .
H56B H 0.647930 0.478221 0.677538 0.074 Uiso 1 1 calc R U . . .
H56C H 0.750189 0.468211 0.693584 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5680(3) 0.5122(2) 0.75073(19) 0.0459(14) Uani 1 1 d . . . . .
H57A H 0.577658 0.563629 0.750080 0.069 Uiso 1 1 calc R U . . .
H57B H 0.543555 0.498470 0.778703 0.069 Uiso 1 1 calc R U . . .
H57C H 0.525035 0.498843 0.728204 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5109(3) 0.3402(3) 0.81410(12) 0.0279(9) Uani 1 1 d D U . . .
O2A O 0.5826(9) 0.3601(15) 0.8410(4) 0.036(4) Uani 0.50(4) 1 d D U P B 1
O2B O 0.5865(8) 0.3276(14) 0.8392(3) 0.035(3) Uani 0.50(4) 1 d D U P B 2
Si2 Si 0.64435(8) 0.33976(9) 0.88343(4) 0.0321(3) Uani 1 1 d D U . . .
C58 C 0.6247(4) 0.4185(3) 0.9158(2) 0.0689(19) Uani 1 1 d . . . . .
H58A H 0.666660 0.418807 0.940103 0.103 Uiso 1 1 calc R U . . .
H58B H 0.562110 0.418268 0.926383 0.103 Uiso 1 1 calc R U . . .
H58C H 0.634588 0.460997 0.898291 0.103 Uiso 1 1 calc R U . . .
C59 C 0.6225(4) 0.2574(3) 0.9134(2) 0.0626(18) Uani 1 1 d . . . . .
H59A H 0.657873 0.257581 0.939963 0.094 Uiso 1 1 calc R U . . .
H59B H 0.640202 0.216497 0.895899 0.094 Uiso 1 1 calc R U . . .
H59C H 0.557788 0.254177 0.920268 0.094 Uiso 1 1 calc R U . . .
C60 C 0.7647(3) 0.3391(3) 0.86583(15) 0.0416(11) Uani 1 1 d . . . . .
H60A H 0.804247 0.334715 0.890904 0.062 Uiso 1 1 calc R U . . .
H60B H 0.778362 0.383325 0.850709 0.062 Uiso 1 1 calc R U . . .
H60C H 0.774859 0.298767 0.846600 0.062 Uiso 1 1 calc R U . . .
O3 O 0.1184(2) 0.3358(2) 0.80727(9) 0.0404(8) Uani 1 1 d . . . . .
O4 O 0.2887(2) 0.16856(17) 0.75939(10) 0.0470(8) Uani 1 1 d . . . . .
O5 O 0.1757(2) 0.3317(2) 0.67793(10) 0.0509(9) Uani 1 1 d . . . . .
O6 O 0.2766(2) 0.50461(17) 0.75886(12) 0.0482(10) Uani 1 1 d . . . . .
C3 C 0.1891(3) 0.3356(3) 0.78979(13) 0.0313(9) Uani 1 1 d . . . . .
C4 C 0.2984(3) 0.2288(2) 0.75848(15) 0.0319(10) Uani 1 1 d . . . . .
C5 C 0.2273(3) 0.3339(3) 0.70557(15) 0.0342(10) Uani 1 1 d . . . . .
C6 C 0.2920(3) 0.4444(2) 0.75807(15) 0.0337(10) Uani 1 1 d . . . . .
C1 C 0.4390(3) 0.3409(3) 0.72018(13) 0.0266(9) Uani 1 1 d . . . . .
C90A C 0.9524(7) 0.1641(7) 0.8323(5) 0.060(3) Uani 0.736(13) 1 d D U P C 1
H90A H 0.927432 0.209533 0.837965 0.072 Uiso 0.736(13) 1 calc R U P C 1
C91A C 0.9002(8) 0.1047(7) 0.8384(4) 0.063(3) Uani 0.736(13) 1 d D U P C 1
H91A H 0.839813 0.108745 0.848601 0.075 Uiso 0.736(13) 1 calc R U P C 1
C92A C 0.9363(8) 0.0396(7) 0.8295(5) 0.079(3) Uani 0.736(13) 1 d D U P C 1
H92A H 0.901058 -0.001824 0.834319 0.095 Uiso 0.736(13) 1 calc R U P C 1
C93A C 1.0254(7) 0.0332(5) 0.8132(5) 0.089(4) Uani 0.736(13) 1 d D U P C 1
H93A H 1.049832 -0.011836 0.805885 0.106 Uiso 0.736(13) 1 calc R U P C 1
C94A C 1.0758(6) 0.0942(5) 0.8083(4) 0.086(4) Uani 0.736(13) 1 d D U P C 1
H94A H 1.136310 0.091489 0.798000 0.103 Uiso 0.736(13) 1 calc R U P C 1
C95A C 1.0387(6) 0.1587(6) 0.8183(4) 0.069(3) Uani 0.736(13) 1 d D U P C 1
H95A H 1.074370 0.200364 0.815377 0.083 Uiso 0.736(13) 1 calc R U P C 1
C90J C 0.9381(17) 0.1450(16) 0.8357(12) 0.048(7) Uani 0.264(13) 1 d D U P C 2
H90J H 0.905739 0.188601 0.835820 0.057 Uiso 0.264(13) 1 calc R U P C 2
C91J C 0.8924(19) 0.0824(16) 0.8291(12) 0.054(7) Uani 0.264(13) 1 d D U P C 2
H91J H 0.829365 0.083637 0.822749 0.064 Uiso 0.264(13) 1 calc R U P C 2
C92J C 0.9354(19) 0.0185(17) 0.8313(14) 0.089(9) Uani 0.264(13) 1 d D U P C 2
H92J H 0.905790 -0.024359 0.823596 0.107 Uiso 0.264(13) 1 calc R U P C 2
C93J C 1.0227(17) 0.0192(12) 0.8453(12) 0.082(8) Uani 0.264(13) 1 d D U P C 2
H93J H 1.049877 -0.024418 0.853427 0.099 Uiso 0.264(13) 1 calc R U P C 2
C94J C 1.0732(14) 0.0798(10) 0.8480(11) 0.072(7) Uani 0.264(13) 1 d D U P C 2
H94J H 1.136316 0.077331 0.853902 0.087 Uiso 0.264(13) 1 calc R U P C 2
C95J C 1.0313(15) 0.1450(11) 0.8422(9) 0.056(6) Uani 0.264(13) 1 d D U P C 2
H95J H 1.065013 0.187901 0.842688 0.067 Uiso 0.264(13) 1 calc R U P C 2
C90B C 0.9827(10) 0.1373(8) 0.7028(5) 0.097(5) Uani 0.581(15) 1 d D U P D 1
H90B H 0.952552 0.173908 0.718162 0.116 Uiso 0.581(15) 1 calc R U P D 1
C91B C 0.9465(10) 0.0699(9) 0.7017(4) 0.085(4) Uani 0.581(15) 1 d D U P D 1
H91B H 0.892257 0.059204 0.716805 0.102 Uiso 0.581(15) 1 calc R U P D 1
C92B C 0.9910(11) 0.0177(8) 0.6779(6) 0.085(4) Uani 0.581(15) 1 d D U P D 1
H92B H 0.967294 -0.029160 0.677408 0.102 Uiso 0.581(15) 1 calc R U P D 1
C93B C 1.0700(11) 0.0333(7) 0.6547(6) 0.080(4) Uani 0.581(15) 1 d D U P D 1
H93B H 1.099990 -0.002365 0.638489 0.095 Uiso 0.581(15) 1 calc R U P D 1
C94B C 1.1034(10) 0.1023(8) 0.6560(6) 0.078(4) Uani 0.581(15) 1 d D U P D 1
H94B H 1.154414 0.115313 0.639232 0.094 Uiso 0.581(15) 1 calc R U P D 1
C95B C 1.0618(11) 0.1513(8) 0.6819(5) 0.084(4) Uani 0.581(15) 1 d D U P D 1
H95B H 1.089067 0.196556 0.685322 0.100 Uiso 0.581(15) 1 calc R U P D 1
C90H C 0.9978(18) 0.0960(13) 0.7200(8) 0.131(8) Uani 0.419(15) 1 d D U P D 2
H90H H 0.959815 0.109872 0.743054 0.158 Uiso 0.419(15) 1 calc R U P D 2
C91H C 0.9852(17) 0.0301(12) 0.7015(7) 0.103(7) Uani 0.419(15) 1 d D U P D 2
H91H H 0.941699 -0.002894 0.711808 0.124 Uiso 0.419(15) 1 calc R U P D 2
C92H C 1.040(2) 0.0161(13) 0.6673(8) 0.101(7) Uani 0.419(15) 1 d D U P D 2
H92H H 1.039163 -0.029872 0.654835 0.122 Uiso 0.419(15) 1 calc R U P D 2
C93H C 1.0978(19) 0.0668(16) 0.6502(8) 0.104(7) Uani 0.419(15) 1 d D U P D 2
H93H H 1.130496 0.055711 0.624866 0.125 Uiso 0.419(15) 1 calc R U P D 2
C94H C 1.1095(15) 0.1324(14) 0.6685(8) 0.091(6) Uani 0.419(15) 1 d D U P D 2
H94H H 1.146469 0.168214 0.656058 0.109 Uiso 0.419(15) 1 calc R U P D 2
C95H C 1.0633(19) 0.1418(13) 0.7061(9) 0.127(9) Uani 0.419(15) 1 d D U P D 2
H95H H 1.077327 0.181960 0.723214 0.152 Uiso 0.419(15) 1 calc R U P D 2
C90C C 0.8020(18) 0.4699(14) 0.5360(9) 0.104(7) Uani 0.42(2) 1 d D U P E 1
H90C H 0.855761 0.497595 0.536049 0.124 Uiso 0.42(2) 1 calc R U P E 1
C91C C 0.769(2) 0.4392(15) 0.5734(9) 0.103(8) Uani 0.42(2) 1 d D U P E 1
H91C H 0.800682 0.447052 0.599553 0.123 Uiso 0.42(2) 1 calc R U P E 1
C92C C 0.692(2) 0.3977(17) 0.5736(8) 0.089(7) Uani 0.42(2) 1 d D U P E 1
H92C H 0.671666 0.377584 0.599754 0.106 Uiso 0.42(2) 1 calc R U P E 1
C93C C 0.644(2) 0.3848(18) 0.5367(8) 0.098(7) Uani 0.42(2) 1 d D U P E 1
H93C H 0.592123 0.355354 0.536970 0.118 Uiso 0.42(2) 1 calc R U P E 1
C94C C 0.6744(18) 0.4158(11) 0.4992(7) 0.083(6) Uani 0.42(2) 1 d D U P E 1
H94C H 0.641454 0.408225 0.473477 0.099 Uiso 0.42(2) 1 calc R U P E 1
C95C C 0.753(2) 0.4585(13) 0.4985(8) 0.092(7) Uani 0.42(2) 1 d D U P E 1
H95C H 0.772440 0.479431 0.472363 0.111 Uiso 0.42(2) 1 calc R U P E 1
C90G C 0.8316(12) 0.4742(9) 0.5549(5) 0.081(5) Uani 0.58(2) 1 d D U P E 2
H90G H 0.886749 0.497672 0.561751 0.097 Uiso 0.58(2) 1 calc R U P E 2
C91G C 0.7742(12) 0.4533(10) 0.5870(5) 0.071(4) Uani 0.58(2) 1 d D U P E 2
H91G H 0.790342 0.462260 0.615913 0.086 Uiso 0.58(2) 1 calc R U P E 2
C92G C 0.6942(15) 0.4196(12) 0.5782(5) 0.077(5) Uani 0.58(2) 1 d D U P E 2
H92G H 0.654887 0.405973 0.600835 0.093 Uiso 0.58(2) 1 calc R U P E 2
C93G C 0.6706(14) 0.4056(12) 0.5361(5) 0.088(5) Uani 0.58(2) 1 d D U P E 2
H93G H 0.615770 0.381300 0.529795 0.105 Uiso 0.58(2) 1 calc R U P E 2
C94G C 0.7271(16) 0.4270(12) 0.5035(5) 0.103(6) Uani 0.58(2) 1 d D U P E 2
H94G H 0.709756 0.418429 0.474665 0.124 Uiso 0.58(2) 1 calc R U P E 2
C95G C 0.8088(16) 0.4608(9) 0.5118(4) 0.091(5) Uani 0.58(2) 1 d D U P E 2
H95G H 0.848100 0.474499 0.489126 0.110 Uiso 0.58(2) 1 calc R U P E 2
C90D C 0.4176(10) 0.3926(7) 0.4706(5) 0.054(3) Uani 0.71(3) 1 d D U P F 1
H90D H 0.446616 0.433040 0.482457 0.065 Uiso 0.71(3) 1 calc R U P F 1
C91D C 0.4038(9) 0.3886(8) 0.4270(5) 0.065(4) Uani 0.71(3) 1 d D U P F 1
H91D H 0.423818 0.426386 0.409214 0.078 Uiso 0.71(3) 1 calc R U P F 1
C92D C 0.3617(9) 0.3312(11) 0.4088(3) 0.066(4) Uani 0.71(3) 1 d D U P F 1
H92D H 0.352336 0.329179 0.378752 0.080 Uiso 0.71(3) 1 calc R U P F 1
C93D C 0.3329(8) 0.2759(8) 0.4351(5) 0.054(3) Uani 0.71(3) 1 d D U P F 1
H93D H 0.303750 0.235610 0.423010 0.065 Uiso 0.71(3) 1 calc R U P F 1
C94D C 0.3472(9) 0.2800(6) 0.4791(4) 0.043(3) Uani 0.71(3) 1 d D U P F 1
H94D H 0.327417 0.242399 0.497088 0.052 Uiso 0.71(3) 1 calc R U P F 1
C95D C 0.3898(12) 0.3385(8) 0.4971(4) 0.048(3) Uani 0.71(3) 1 d D U P F 1
H95D H 0.399648 0.341151 0.527148 0.057 Uiso 0.71(3) 1 calc R U P F 1
C90I C 0.415(3) 0.389(2) 0.4812(10) 0.067(8) Uani 0.29(3) 1 d D U P F 2
H90I H 0.439745 0.420624 0.502214 0.080 Uiso 0.29(3) 1 calc R U P F 2
C91I C 0.419(2) 0.4086(15) 0.4385(11) 0.060(7) Uani 0.29(3) 1 d D U P F 2
H91I H 0.446185 0.452163 0.430122 0.072 Uiso 0.29(3) 1 calc R U P F 2
C92I C 0.382(2) 0.363(2) 0.4082(7) 0.060(7) Uani 0.29(3) 1 d D U P F 2
H92I H 0.385231 0.374930 0.378595 0.072 Uiso 0.29(3) 1 calc R U P F 2
C93I C 0.342(2) 0.301(2) 0.4215(13) 0.065(7) Uani 0.29(3) 1 d D U P F 2
H93I H 0.315197 0.270704 0.400683 0.079 Uiso 0.29(3) 1 calc R U P F 2
C94I C 0.339(3) 0.2816(17) 0.4642(16) 0.069(8) Uani 0.29(3) 1 d D U P F 2
H94I H 0.310349 0.238614 0.472799 0.083 Uiso 0.29(3) 1 calc R U P F 2
C95I C 0.377(4) 0.326(2) 0.4941(11) 0.065(8) Uani 0.29(3) 1 d D U P F 2
H95I H 0.377515 0.313404 0.523498 0.078 Uiso 0.29(3) 1 calc R U P F 2
C90E C -0.0289(9) 0.4037(8) 0.9543(6) 0.071(4) Uani 0.592(15) 1 d D U P G 1
H90E H -0.088667 0.422066 0.956729 0.085 Uiso 0.592(15) 1 calc R U P G 1
C91E C -0.0016(9) 0.3733(10) 0.9172(5) 0.065(4) Uani 0.592(15) 1 d D U P G 1
H91E H -0.042999 0.369916 0.894012 0.078 Uiso 0.592(15) 1 calc R U P G 1
C92E C 0.0852(8) 0.3471(9) 0.9125(4) 0.043(3) Uani 0.592(15) 1 d D U P G 1
H92E H 0.103503 0.326048 0.886241 0.052 Uiso 0.592(15) 1 calc R U P G 1
C93E C 0.1454(7) 0.3517(6) 0.9464(3) 0.039(3) Uani 0.592(15) 1 d D U P G 1
H93E H 0.205578 0.334748 0.943004 0.047 Uiso 0.592(15) 1 calc R U P G 1
C94E C 0.1191(10) 0.3809(6) 0.9854(3) 0.044(3) Uani 0.592(15) 1 d D U P G 1
H94E H 0.159554 0.382377 1.009040 0.053 Uiso 0.592(15) 1 calc R U P G 1
C95E C 0.0304(11) 0.4082(9) 0.9887(5) 0.059(4) Uani 0.592(15) 1 d D U P G 1
H95E H 0.011063 0.429857 1.014625 0.071 Uiso 0.592(15) 1 calc R U P G 1
C90F C -0.0449(13) 0.4096(13) 0.9353(5) 0.069(6) Uani 0.408(15) 1 d D U P G 2
H90F H -0.101356 0.426605 0.924866 0.083 Uiso 0.408(15) 1 calc R U P G 2
C91F C 0.0157(16) 0.3789(15) 0.9078(7) 0.071(6) Uani 0.408(15) 1 d D U P G 2
H91F H 0.000136 0.372971 0.878501 0.085 Uiso 0.408(15) 1 calc R U P G 2
C92F C 0.0991(16) 0.3564(16) 0.9223(8) 0.080(7) Uani 0.408(15) 1 d D U P G 2
H92F H 0.140254 0.334747 0.902908 0.096 Uiso 0.408(15) 1 calc R U P G 2
C93F C 0.1232(14) 0.3648(12) 0.9641(8) 0.074(6) Uani 0.408(15) 1 d D U P G 2
H93F H 0.181359 0.350196 0.973711 0.089 Uiso 0.408(15) 1 calc R U P G 2
C94F C 0.0608(17) 0.3955(14) 0.9928(7) 0.056(5) Uani 0.408(15) 1 d D U P G 2
H94F H 0.076684 0.402128 1.022003 0.067 Uiso 0.408(15) 1 calc R U P G 2
C95F C -0.0238(14) 0.4158(9) 0.9781(5) 0.049(4) Uani 0.408(15) 1 d D U P G 2
H95F H -0.067404 0.434120 0.997512 0.058 Uiso 0.408(15) 1 calc R U P G 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
Mo1 C3 1.956(5) . ?
Mo1 C5 1.987(5) . ?
Mo1 C6 2.036(5) . ?
Mo1 C4 2.037(5) . ?
Mo1 C1 2.323(4) . ?
Mo1 P1 2.5051(11) . ?
P2 C1 1.679(4) . ?
P2 C7 1.884(4) . ?
C7 C8 1.424(6) . ?
C7 C12 1.430(6) . ?
C8 C9 1.397(6) . ?
C8 C13 1.559(7) . ?
C9 C10 1.387(6) . ?
C10 C11 1.382(6) . ?
C10 C17B 1.542(17) . ?
C10 C17A 1.543(8) . ?
C11 C12 1.398(6) . ?
C12 C21 1.546(6) . ?
C13 C15 1.529(6) . ?
C13 C16 1.532(6) . ?
C13 C14 1.534(7) . ?
C17A C19A 1.522(10) . ?
C17A C18A 1.524(10) . ?
C17A C20A 1.541(10) . ?
C17B C19B 1.514(18) . ?
C17B C20B 1.520(18) . ?
C17B C18B 1.539(18) . ?
C21 C24 1.523(6) . ?
C21 C23 1.545(7) . ?
C21 C22 1.545(6) . ?
P1 C2 1.678(4) . ?
P1 C25 1.851(4) . ?
C25 C30 1.428(6) . ?
C25 C26 1.441(6) . ?
C26 C27 1.401(6) . ?
C26 C31 1.549(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.380(6) . ?
C28 C35 1.536(6) . ?
C29 C30 1.397(6) . ?
C30 C39 1.553(6) . ?
C31 C32 1.537(6) . ?
C31 C33 1.540(7) . ?
C31 C34 1.544(7) . ?
C35 C37 1.517(7) . ?
C35 C36 1.528(7) . ?
C35 C38 1.529(7) . ?
C39 C42 1.535(6) . ?
C39 C41 1.539(7) . ?
C39 C40 1.549(6) . ?
Si1 C1 1.817(4) . ?
Si1 N1 1.820(4) . ?
Si1 N2 1.821(4) . ?
Si1 C2 1.868(4) . ?
Si1 C47 2.278(4) . ?
N2 C47 1.338(5) . ?
N2 C43 1.489(5) . ?
C43 C45 1.508(7) . ?
C43 C46 1.513(6) . ?
C43 C44 1.517(6) . ?
C47 N1 1.343(5) . ?
C47 C48 1.475(5) . ?
C48 C53 1.386(6) . ?
C48 C49 1.394(6) . ?
C49 C50 1.386(6) . ?
C50 C51 1.360(7) . ?
C51 C52 1.387(7) . ?
C52 C53 1.381(6) . ?
N1 C54 1.505(5) . ?
C54 C55 1.511(7) . ?
C54 C56 1.513(7) . ?
C54 C57 1.535(6) . ?
C2 O2B 1.384(10) . ?
C2 O2A 1.401(10) . ?
O2A Si2 1.653(9) . ?
O2B Si2 1.638(9) . ?
Si2 C58 1.820(6) . ?
Si2 C59 1.842(6) . ?
Si2 C60 1.858(5) . ?
O3 C3 1.176(5) . ?
O4 C4 1.146(5) . ?
O5 C5 1.151(5) . ?
O6 C6 1.158(5) . ?
C90A C95A 1.349(11) . ?
C90A C91A 1.372(12) . ?
C91A C92A 1.365(12) . ?
C92A C93A 1.415(13) . ?
C93A C94A 1.377(11) . ?
C94A C95A 1.370(11) . ?
C90J C91J 1.376(17) . ?
C90J C95J 1.390(18) . ?
C91J C92J 1.362(18) . ?
C92J C93J 1.359(18) . ?
C93J C94J 1.366(17) . ?
C94J C95J 1.387(17) . ?
C90B C95B 1.363(15) . ?
C90B C91B 1.379(14) . ?
C91B C92B 1.397(14) . ?
C92B C93B 1.404(15) . ?
C93B C94B 1.392(13) . ?
C94B C95B 1.372(15) . ?
C90H C95H 1.366(17) . ?
C90H C91H 1.382(16) . ?
C91H C92H 1.369(17) . ?
C92H C93H 1.384(17) . ?
C93H C94H 1.373(17) . ?
C94H C95H 1.369(17) . ?
C90C C91C 1.390(17) . ?
C90C C95C 1.395(17) . ?
C91C C92C 1.382(17) . ?
C92C C93C 1.370(17) . ?
C93C C94C 1.381(16) . ?
C94C C95C 1.411(16) . ?
C90G C91G 1.368(13) . ?
C90G C95G 1.412(14) . ?
C91G C92G 1.369(14) . ?
C92G C93G 1.384(14) . ?
C93G C94G 1.376(15) . ?
C94G C95G 1.387(15) . ?
C90D C95D 1.376(12) . ?
C90D C91D 1.379(12) . ?
C91D C92D 1.371(12) . ?
C92D C93D 1.393(11) . ?
C93D C94D 1.395(11) . ?
C94D C95D 1.388(11) . ?
C90I C95I 1.378(18) . ?
C90I C91I 1.383(17) . ?
C91I C92I 1.385(17) . ?
C92I C93I 1.383(17) . ?
C93I C94I 1.385(17) . ?
C94I C95I 1.379(18) . ?
C90E C91E 1.352(14) . ?
C90E C95E 1.388(14) . ?
C91E C92E 1.381(13) . ?
C92E C93E 1.384(11) . ?
C93E C94E 1.391(11) . ?
C94E C95E 1.409(13) . ?
C90F C91F 1.367(16) . ?
C90F C95F 1.376(15) . ?
C91F C92F 1.377(17) . ?
C92F C93F 1.361(16) . ?
C93F C94F 1.409(16) . ?
C94F C95F 1.384(15) . ?

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
C3 Mo1 C5 86.03(17) . . ?
C3 Mo1 C6 86.6(2) . . ?
C5 Mo1 C6 88.9(2) . . ?
C3 Mo1 C4 87.3(2) . . ?
C5 Mo1 C4 87.6(2) . . ?
C6 Mo1 C4 173.15(17) . . ?
C3 Mo1 C1 178.8(2) . . ?
C5 Mo1 C1 93.86(15) . . ?
C6 Mo1 C1 92.19(18) . . ?
C4 Mo1 C1 93.90(18) . . ?
C3 Mo1 P1 93.89(12) . . ?
C5 Mo1 P1 179.51(17) . . ?
C6 Mo1 P1 91.58(14) . . ?
C4 Mo1 P1 91.94(13) . . ?
C1 Mo1 P1 86.24(10) . . ?
C1 P2 C7 111.28(19) . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 P2 121.7(3) . . ?
C12 C7 P2 120.4(3) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C13 117.2(4) . . ?
C7 C8 C13 124.1(4) . . ?
C10 C9 C8 123.4(4) . . ?
C11 C10 C9 116.5(4) . . ?
C11 C10 C17B 125.6(9) . . ?
C9 C10 C17B 117.7(9) . . ?
C11 C10 C17A 121.5(5) . . ?
C9 C10 C17A 121.8(5) . . ?
C10 C11 C12 123.6(4) . . ?
C11 C12 C7 118.4(4) . . ?
C11 C12 C21 117.2(4) . . ?
C7 C12 C21 124.3(4) . . ?
C15 C13 C16 106.8(4) . . ?
C15 C13 C14 110.5(4) . . ?
C16 C13 C14 106.1(4) . . ?
C15 C13 C8 111.4(4) . . ?
C16 C13 C8 112.1(4) . . ?
C14 C13 C8 109.8(4) . . ?
C19A C17A C18A 108.4(8) . . ?
C19A C17A C20A 109.1(7) . . ?
C18A C17A C20A 107.8(8) . . ?
C19A C17A C10 113.4(7) . . ?
C18A C17A C10 107.3(7) . . ?
C20A C17A C10 110.7(7) . . ?
C19B C17B C20B 108.5(17) . . ?
C19B C17B C18B 107.7(16) . . ?
C20B C17B C18B 109.6(19) . . ?
C19B C17B C10 110.7(15) . . ?
C20B C17B C10 107.3(16) . . ?
C18B C17B C10 113.0(16) . . ?
C24 C21 C23 111.7(4) . . ?
C24 C21 C22 106.7(4) . . ?
C23 C21 C22 105.0(4) . . ?
C24 C21 C12 111.3(4) . . ?
C23 C21 C12 109.6(4) . . ?
C22 C21 C12 112.5(4) . . ?
C2 P1 C25 109.22(19) . . ?
C2 P1 Mo1 113.43(14) . . ?
C25 P1 Mo1 137.35(13) . . ?
C30 C25 C26 119.0(3) . . ?
C30 C25 P1 120.4(3) . . ?
C26 C25 P1 120.4(3) . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C31 117.8(4) . . ?
C25 C26 C31 124.7(4) . . ?
C28 C27 C26 123.7(4) . . ?
C29 C28 C27 116.8(4) . . ?
C29 C28 C35 122.9(4) . . ?
C27 C28 C35 120.3(4) . . ?
C28 C29 C30 123.7(5) . . ?
C29 C30 C25 118.1(4) . . ?
C29 C30 C39 117.4(4) . . ?
C25 C30 C39 124.3(4) . . ?
C32 C31 C33 106.1(4) . . ?
C32 C31 C34 106.4(4) . . ?
C33 C31 C34 109.7(4) . . ?
C32 C31 C26 112.2(4) . . ?
C33 C31 C26 114.3(4) . . ?
C34 C31 C26 107.8(4) . . ?
C37 C35 C36 110.3(5) . . ?
C37 C35 C38 108.2(4) . . ?
C36 C35 C38 108.0(4) . . ?
C37 C35 C28 110.2(4) . . ?
C36 C35 C28 108.2(4) . . ?
C38 C35 C28 111.9(4) . . ?
C42 C39 C41 110.8(4) . . ?
C42 C39 C40 105.9(4) . . ?
C41 C39 C40 106.0(4) . . ?
C42 C39 C30 113.5(4) . . ?
C41 C39 C30 108.6(4) . . ?
C40 C39 C30 111.8(4) . . ?
C1 Si1 N1 121.51(19) . . ?
C1 Si1 N2 121.05(19) . . ?
N1 Si1 N2 72.07(14) . . ?
C1 Si1 C2 115.66(18) . . ?
N1 Si1 C2 109.54(19) . . ?
N2 Si1 C2 109.48(19) . . ?
C1 Si1 C47 128.95(17) . . ?
N1 Si1 C47 36.14(15) . . ?
N2 Si1 C47 35.96(15) . . ?
C2 Si1 C47 115.39(17) . . ?
C47 N2 C43 130.0(4) . . ?
C47 N2 Si1 91.0(2) . . ?
C43 N2 Si1 139.0(3) . . ?
N2 C43 C45 111.2(4) . . ?
N2 C43 C46 111.1(4) . . ?
C45 C43 C46 110.3(4) . . ?
N2 C43 C44 105.4(3) . . ?
C45 C43 C44 109.9(4) . . ?
C46 C43 C44 108.7(4) . . ?
N2 C47 N1 106.0(3) . . ?
N2 C47 C48 126.6(4) . . ?
N1 C47 C48 127.3(4) . . ?
N2 C47 Si1 53.1(2) . . ?
N1 C47 Si1 53.0(2) . . ?
C48 C47 Si1 175.2(3) . . ?
C53 C48 C49 119.8(4) . . ?
C53 C48 C47 118.1(4) . . ?
C49 C48 C47 122.2(4) . . ?
C50 C49 C48 119.6(4) . . ?
C51 C50 C49 120.3(5) . . ?
C50 C51 C52 120.7(5) . . ?
C53 C52 C51 119.7(5) . . ?
C52 C53 C48 119.9(4) . . ?
C47 N1 C54 129.9(4) . . ?
C47 N1 Si1 90.8(2) . . ?
C54 N1 Si1 139.3(3) . . ?
N1 C54 C55 110.6(4) . . ?
N1 C54 C56 110.2(4) . . ?
C55 C54 C56 113.1(4) . . ?
N1 C54 C57 104.1(3) . . ?
C55 C54 C57 109.7(4) . . ?
C56 C54 C57 108.7(4) . . ?
O2B C2 P1 133.0(7) . . ?
O2A C2 P1 129.0(8) . . ?
O2B C2 Si1 113.0(6) . . ?
O2A C2 Si1 115.6(6) . . ?
P1 C2 Si1 112.7(2) . . ?
C2 O2A Si2 146.5(15) . . ?
C2 O2B Si2 150.8(13) . . ?
O2B Si2 C58 119.9(8) . . ?
O2A Si2 C58 99.6(11) . . ?
O2B Si2 C59 102.6(10) . . ?
O2A Si2 C59 120.4(7) . . ?
C58 Si2 C59 112.2(3) . . ?
O2B Si2 C60 104.3(5) . . ?
O2A Si2 C60 106.9(5) . . ?
C58 Si2 C60 108.8(3) . . ?
C59 Si2 C60 108.1(3) . . ?
O3 C3 Mo1 177.0(4) . . ?
O4 C4 Mo1 174.7(4) . . ?
O5 C5 Mo1 173.0(4) . . ?
O6 C6 Mo1 173.4(4) . . ?
P2 C1 Si1 108.0(2) . . ?
P2 C1 Mo1 140.1(2) . . ?
Si1 C1 Mo1 111.93(19) . . ?
C95A C90A C91A 120.8(11) . . ?
C92A C91A C90A 119.2(10) . . ?
C91A C92A C93A 120.8(10) . . ?
C94A C93A C92A 118.0(9) . . ?
C95A C94A C93A 120.0(9) . . ?
C90A C95A C94A 121.1(10) . . ?
C91J C90J C95J 120(2) . . ?
C92J C91J C90J 121(2) . . ?
C93J C92J C91J 117(2) . . ?
C92J C93J C94J 123(2) . . ?
C93J C94J C95J 119.3(18) . . ?
C94J C95J C90J 117.4(18) . . ?
C95B C90B C91B 119.8(13) . . ?
C90B C91B C92B 118.8(13) . . ?
C91B C92B C93B 121.1(13) . . ?
C94B C93B C92B 118.3(13) . . ?
C95B C94B C93B 119.3(13) . . ?
C90B C95B C94B 122.3(13) . . ?
C95H C90H C91H 122.1(18) . . ?
C92H C91H C90H 114.8(18) . . ?
C91H C92H C93H 122.1(19) . . ?
C94H C93H C92H 122.7(19) . . ?
C95H C94H C93H 114.2(18) . . ?
C90H C95H C94H 122.9(19) . . ?
C91C C90C C95C 117.6(18) . . ?
C92C C91C C90C 121.7(19) . . ?
C93C C92C C91C 121.4(19) . . ?
C92C C93C C94C 118.2(18) . . ?
C93C C94C C95C 121.2(17) . . ?
C90C C95C C94C 119.9(17) . . ?
C91G C90G C95G 119.9(13) . . ?
C90G C91G C92G 121.4(13) . . ?
C91G C92G C93G 119.7(14) . . ?
C94G C93G C92G 119.6(14) . . ?
C93G C94G C95G 121.5(14) . . ?
C94G C95G C90G 117.8(13) . . ?
C95D C90D C91D 120.7(10) . . ?
C92D C91D C90D 121.2(10) . . ?
C91D C92D C93D 119.1(9) . . ?
C92D C93D C94D 119.5(9) . . ?
C95D C94D C93D 120.8(9) . . ?
C90D C95D C94D 118.7(10) . . ?
C95I C90I C91I 121(2) . . ?
C90I C91I C92I 119(2) . . ?
C93I C92I C91I 119(2) . . ?
C92I C93I C94I 122(2) . . ?
C95I C94I C93I 118(2) . . ?
C90I C95I C94I 120(2) . . ?
C91E C90E C95E 120.1(12) . . ?
C90E C91E C92E 121.3(13) . . ?
C91E C92E C93E 119.3(11) . . ?
C92E C93E C94E 121.0(10) . . ?
C93E C94E C95E 117.9(11) . . ?
C90E C95E C94E 120.3(12) . . ?
C91F C90F C95F 119.8(17) . . ?
C90F C91F C92F 120.5(18) . . ?
C93F C92F C91F 120.8(18) . . ?
C92F C93F C94F 119.1(16) . . ?
C95F C94F C93F 119.4(16) . . ?
C90F C95F C94F 120.2(16) . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2370053'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H90 N2 O5 P2 Si2 W, 5(C6 H6)'
_chemical_formula_sum            'C90 H120 N2 O5 P2 Si2 W'
_chemical_formula_weight         1611.84

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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'

_cell_length_a                   14.772(2)
_cell_length_b                   18.812(2)
_cell_length_c                   31.181(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8664.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9460
_cell_measurement_theta_min      2.186
_cell_measurement_theta_max      28.3435

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             3384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.447
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            205991
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.264
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             21441
_reflns_number_gt                20928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.985

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+1.9356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0057(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21441
_refine_ls_number_parameters     1259
_refine_ls_number_restraints     5608
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
W1 W 0.30459(2) 0.33630(2) 0.75778(2) 0.01274(3) Uani 1 1 d . . . . .
P2 P 0.47692(4) 0.34462(4) 0.66958(2) 0.01555(14) Uani 1 1 d . . . . .
C7 C 0.38099(15) 0.33959(17) 0.63004(8) 0.0148(5) Uani 1 1 d . . . . .
C8 C 0.33764(19) 0.40244(15) 0.61444(9) 0.0153(5) Uani 1 1 d . . . . .
C9 C 0.25740(19) 0.39494(16) 0.59088(9) 0.0190(6) Uani 1 1 d D . . . .
H9 H 0.226658 0.436765 0.581957 0.023 Uiso 1 1 calc R U . . .
C10 C 0.22054(17) 0.32955(17) 0.57990(8) 0.0193(5) Uani 1 1 d D . . . .
C11 C 0.27080(19) 0.27012(16) 0.59017(9) 0.0197(6) Uani 1 1 d D . . . .
H11 H 0.249529 0.225078 0.580782 0.024 Uiso 1 1 calc R U . . .
C12 C 0.35135(19) 0.27263(15) 0.61366(9) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.3769(2) 0.47816(16) 0.61947(10) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.4760(2) 0.47984(17) 0.60471(11) 0.0280(7) Uani 1 1 d . . . . .
H14A H 0.499587 0.528352 0.607288 0.042 Uiso 1 1 calc R U . . .
H14B H 0.479753 0.464452 0.574737 0.042 Uiso 1 1 calc R U . . .
H14C H 0.512015 0.447792 0.622690 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3674(2) 0.50512(17) 0.66586(10) 0.0277(7) Uani 1 1 d . . . . .
H15A H 0.394344 0.552551 0.668227 0.041 Uiso 1 1 calc R U . . .
H15B H 0.398582 0.472433 0.685365 0.041 Uiso 1 1 calc R U . . .
H15C H 0.303108 0.507532 0.673537 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3269(2) 0.53247(16) 0.59100(10) 0.0275(7) Uani 1 1 d . . . . .
H16A H 0.356492 0.578918 0.593369 0.041 Uiso 1 1 calc R U . . .
H16B H 0.263810 0.536458 0.600442 0.041 Uiso 1 1 calc R U . . .
H16C H 0.328544 0.516537 0.561082 0.041 Uiso 1 1 calc R U . . .
C17A C 0.1315(4) 0.3239(4) 0.5542(2) 0.0220(13) Uani 0.729(12) 1 d D U P A 1
C18A C 0.0564(4) 0.3521(5) 0.5836(2) 0.0428(18) Uani 0.729(12) 1 d D U P A 1
H18A H 0.070329 0.401035 0.592086 0.064 Uiso 0.729(12) 1 calc R U P A 1
H18B H -0.001553 0.351066 0.568303 0.064 Uiso 0.729(12) 1 calc R U P A 1
H18C H 0.052309 0.322134 0.609271 0.064 Uiso 0.729(12) 1 calc R U P A 1
C19A C 0.1077(4) 0.2478(3) 0.5417(2) 0.0367(15) Uani 0.729(12) 1 d D U P A 1
H19A H 0.154882 0.228667 0.522828 0.055 Uiso 0.729(12) 1 calc R U P A 1
H19B H 0.103343 0.218394 0.567545 0.055 Uiso 0.729(12) 1 calc R U P A 1
H19C H 0.049481 0.247326 0.526577 0.055 Uiso 0.729(12) 1 calc R U P A 1
C20A C 0.1355(6) 0.3702(4) 0.5137(2) 0.0235(13) Uani 0.729(12) 1 d D U P A 1
H20A H 0.150768 0.419114 0.521593 0.035 Uiso 0.729(12) 1 calc R U P A 1
H20B H 0.181731 0.351450 0.494162 0.035 Uiso 0.729(12) 1 calc R U P A 1
H20C H 0.076412 0.369448 0.499336 0.035 Uiso 0.729(12) 1 calc R U P A 1
C17B C 0.1211(11) 0.3298(10) 0.5623(6) 0.025(4) Uani 0.271(12) 1 d D U P A 2
C18B C 0.0595(13) 0.3856(12) 0.5839(7) 0.0428(18) Uani 0.271(12) 1 d D U P A 2
H18D H 0.087147 0.432710 0.581278 0.064 Uiso 0.271(12) 1 calc R U P A 2
H18E H 0.000174 0.385632 0.569889 0.064 Uiso 0.271(12) 1 calc R U P A 2
H18F H 0.052157 0.373733 0.614343 0.064 Uiso 0.271(12) 1 calc R U P A 2
C19B C 0.0779(11) 0.2572(8) 0.5666(8) 0.052(4) Uani 0.271(12) 1 d D U P A 2
H19D H 0.073918 0.244281 0.596993 0.079 Uiso 0.271(12) 1 calc R U P A 2
H19E H 0.017019 0.258238 0.554137 0.079 Uiso 0.271(12) 1 calc R U P A 2
H19F H 0.114841 0.221958 0.551420 0.079 Uiso 0.271(12) 1 calc R U P A 2
C20B C 0.1267(19) 0.3489(14) 0.5149(6) 0.044(5) Uani 0.271(12) 1 d D U P A 2
H20D H 0.154569 0.395913 0.511721 0.066 Uiso 0.271(12) 1 calc R U P A 2
H20E H 0.163487 0.313444 0.499857 0.066 Uiso 0.271(12) 1 calc R U P A 2
H20F H 0.065665 0.349724 0.502574 0.066 Uiso 0.271(12) 1 calc R U P A 2
C21 C 0.4050(2) 0.20232(15) 0.61850(10) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.3696(3) 0.14327(17) 0.58875(11) 0.0325(8) Uani 1 1 d . . . . .
H22A H 0.409535 0.101783 0.590714 0.049 Uiso 1 1 calc R U . . .
H22B H 0.368585 0.160613 0.559122 0.049 Uiso 1 1 calc R U . . .
H22C H 0.308248 0.129803 0.597483 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5041(2) 0.21308(19) 0.60536(12) 0.0341(8) Uani 1 1 d . . . . .
H23A H 0.535670 0.167268 0.605918 0.051 Uiso 1 1 calc R U . . .
H23B H 0.533351 0.245918 0.625447 0.051 Uiso 1 1 calc R U . . .
H23C H 0.506642 0.232933 0.576328 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3966(3) 0.17359(18) 0.66441(11) 0.0335(8) Uani 1 1 d . . . . .
H24A H 0.432183 0.129881 0.667161 0.050 Uiso 1 1 calc R U . . .
H24B H 0.332872 0.163363 0.670698 0.050 Uiso 1 1 calc R U . . .
H24C H 0.419238 0.209187 0.684689 0.050 Uiso 1 1 calc R U . . .
P1 P 0.39953(4) 0.33927(4) 0.82387(2) 0.01296(12) Uani 1 1 d D . . . .
C25 C 0.37990(16) 0.34134(16) 0.88254(8) 0.0145(5) Uani 1 1 d . . . . .
C26 C 0.37928(19) 0.27674(15) 0.90697(10) 0.0177(6) Uani 1 1 d . . . . .
C27 C 0.39118(19) 0.28187(16) 0.95137(9) 0.0197(6) Uani 1 1 d . . . . .
H27 H 0.393835 0.239217 0.967633 0.024 Uiso 1 1 calc R U . . .
C28 C 0.39929(18) 0.34610(16) 0.97284(8) 0.0193(6) Uani 1 1 d . . . . .
C29 C 0.3857(2) 0.40725(16) 0.94923(10) 0.0195(6) Uani 1 1 d . . . . .
H29 H 0.383659 0.451379 0.964015 0.023 Uiso 1 1 calc R U . . .
C30 C 0.37480(19) 0.40762(15) 0.90459(9) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.3573(2) 0.20213(15) 0.88802(10) 0.0209(6) Uani 1 1 d . . . . .
C32 C 0.3542(3) 0.14416(16) 0.92310(11) 0.0306(8) Uani 1 1 d . . . . .
H32A H 0.338032 0.098471 0.910102 0.046 Uiso 1 1 calc R U . . .
H32B H 0.308919 0.156976 0.944714 0.046 Uiso 1 1 calc R U . . .
H32C H 0.413803 0.140263 0.936745 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4255(2) 0.17596(16) 0.85429(10) 0.0264(7) Uani 1 1 d . . . . .
H33A H 0.413139 0.126040 0.847468 0.040 Uiso 1 1 calc R U . . .
H33B H 0.487099 0.180402 0.865655 0.040 Uiso 1 1 calc R U . . .
H33C H 0.419739 0.204740 0.828236 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2620(2) 0.20501(17) 0.86841(11) 0.0259(7) Uani 1 1 d . . . . .
H34A H 0.246729 0.158472 0.856285 0.039 Uiso 1 1 calc R U . . .
H34B H 0.260459 0.241016 0.845714 0.039 Uiso 1 1 calc R U . . .
H34C H 0.218040 0.217371 0.890734 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4209(2) 0.34742(16) 1.02097(9) 0.0249(6) Uani 1 1 d . . . . .
C36 C 0.5157(3) 0.3172(2) 1.02759(11) 0.0444(10) Uani 1 1 d . . . . .
H36A H 0.529912 0.316569 1.058290 0.067 Uiso 1 1 calc R U . . .
H36B H 0.559889 0.347052 1.012527 0.067 Uiso 1 1 calc R U . . .
H36C H 0.518313 0.268733 1.016206 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3518(3) 0.3027(2) 1.04560(12) 0.0471(11) Uani 1 1 d . . . . .
H37A H 0.367077 0.302883 1.076187 0.071 Uiso 1 1 calc R U . . .
H37B H 0.352877 0.253794 1.034814 0.071 Uiso 1 1 calc R U . . .
H37C H 0.291215 0.322834 1.041580 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4186(3) 0.42271(19) 1.03928(10) 0.0341(8) Uani 1 1 d . . . . .
H38A H 0.433709 0.421290 1.069868 0.051 Uiso 1 1 calc R U . . .
H38B H 0.357854 0.442734 1.035584 0.051 Uiso 1 1 calc R U . . .
H38C H 0.462733 0.452407 1.024123 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3510(2) 0.47995(15) 0.88330(9) 0.0178(6) Uani 1 1 d . . . . .
C40 C 0.3452(2) 0.54096(16) 0.91632(10) 0.0244(6) Uani 1 1 d . . . . .
H40A H 0.324681 0.584437 0.901991 0.037 Uiso 1 1 calc R U . . .
H40B H 0.405056 0.549029 0.928970 0.037 Uiso 1 1 calc R U . . .
H40C H 0.302176 0.528147 0.938965 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2560(2) 0.47339(16) 0.86335(10) 0.0204(6) Uani 1 1 d . . . . .
H41A H 0.240471 0.517842 0.848712 0.031 Uiso 1 1 calc R U . . .
H41B H 0.211606 0.463957 0.885998 0.031 Uiso 1 1 calc R U . . .
H41C H 0.255514 0.434198 0.842649 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4206(2) 0.50398(16) 0.84965(10) 0.0227(6) Uani 1 1 d . . . . .
H42A H 0.409692 0.553858 0.842203 0.034 Uiso 1 1 calc R U . . .
H42B H 0.414690 0.474481 0.823896 0.034 Uiso 1 1 calc R U . . .
H42C H 0.481794 0.498910 0.861396 0.034 Uiso 1 1 calc R U . . .
Si1 Si 0.53728(4) 0.33989(4) 0.75550(2) 0.01283(12) Uani 1 1 d D . . . .
N2 N 0.63387(14) 0.28239(11) 0.74492(8) 0.0163(4) Uani 1 1 d . . . . .
C43 C 0.65568(18) 0.20517(13) 0.74447(10) 0.0173(5) Uani 1 1 d . . . . .
C44 C 0.56883(19) 0.16739(16) 0.75607(14) 0.0370(8) Uani 1 1 d . . . . .
H44A H 0.577937 0.115894 0.754076 0.055 Uiso 1 1 calc R U . . .
H44B H 0.520795 0.181831 0.736221 0.055 Uiso 1 1 calc R U . . .
H44C H 0.551418 0.179933 0.785439 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6873(4) 0.18179(17) 0.70022(12) 0.0439(10) Uani 1 1 d . . . . .
H45A H 0.695975 0.130138 0.699988 0.066 Uiso 1 1 calc R U . . .
H45B H 0.744715 0.205311 0.693350 0.066 Uiso 1 1 calc R U . . .
H45C H 0.641666 0.194851 0.678825 0.066 Uiso 1 1 calc R U . . .
C46 C 0.7273(3) 0.18748(18) 0.77726(13) 0.0374(9) Uani 1 1 d . . . . .
H46A H 0.738270 0.136101 0.777263 0.056 Uiso 1 1 calc R U . . .
H46B H 0.706708 0.202377 0.805754 0.056 Uiso 1 1 calc R U . . .
H46C H 0.783517 0.212472 0.770075 0.056 Uiso 1 1 calc R U . . .
C47 C 0.68740(16) 0.33919(14) 0.73881(8) 0.0153(4) Uani 1 1 d . . . . .
C48 C 0.78264(15) 0.33826(16) 0.72416(9) 0.0170(5) Uani 1 1 d . . . . .
C49 C 0.85408(18) 0.34201(18) 0.75294(10) 0.0291(7) Uani 1 1 d . . . . .
H49 H 0.842926 0.345914 0.782849 0.035 Uiso 1 1 calc R U . . .
C50 C 0.94229(19) 0.3400(2) 0.73737(12) 0.0383(8) Uani 1 1 d . . . . .
H50 H 0.991564 0.342343 0.756897 0.046 Uiso 1 1 calc R U . . .
C51 C 0.9590(2) 0.3346(2) 0.69456(12) 0.0399(8) Uani 1 1 d . . . . .
H51 H 1.019678 0.333142 0.684449 0.048 Uiso 1 1 calc R U . . .
C52 C 0.8878(2) 0.3312(2) 0.66571(11) 0.0353(8) Uani 1 1 d . . . . .
H52 H 0.899600 0.327663 0.635832 0.042 Uiso 1 1 calc R U . . .
C53 C 0.79912(19) 0.33303(18) 0.68055(9) 0.0250(6) Uani 1 1 d . . . . .
H53 H 0.750076 0.330689 0.660885 0.030 Uiso 1 1 calc R U . . .
N1 N 0.63509(13) 0.39644(11) 0.74569(8) 0.0150(4) Uani 1 1 d . . . . .
C54 C 0.65710(17) 0.47335(13) 0.74292(11) 0.0168(5) Uani 1 1 d . . . . .
C55 C 0.7252(2) 0.49350(19) 0.77827(13) 0.0378(9) Uani 1 1 d . . . . .
H55A H 0.734231 0.545109 0.778304 0.057 Uiso 1 1 calc R U . . .
H55B H 0.783113 0.469742 0.772797 0.057 Uiso 1 1 calc R U . . .
H55C H 0.701647 0.478464 0.806218 0.057 Uiso 1 1 calc R U . . .
C56 C 0.6917(3) 0.49305(17) 0.69879(10) 0.0347(8) Uani 1 1 d . . . . .
H56A H 0.698337 0.544784 0.696834 0.052 Uiso 1 1 calc R U . . .
H56B H 0.648565 0.476729 0.677026 0.052 Uiso 1 1 calc R U . . .
H56C H 0.750537 0.470396 0.693930 0.052 Uiso 1 1 calc R U . . .
C57 C 0.56839(19) 0.51214(16) 0.75126(13) 0.0329(8) Uani 1 1 d . . . . .
H57A H 0.579506 0.563474 0.752237 0.049 Uiso 1 1 calc R U . . .
H57B H 0.543075 0.496460 0.778726 0.049 Uiso 1 1 calc R U . . .
H57C H 0.525463 0.501463 0.728175 0.049 Uiso 1 1 calc R U . . .
C2 C 0.51172(16) 0.33932(18) 0.81395(8) 0.0178(5) Uani 1 1 d D U . . .
O2A O 0.5823(9) 0.3585(14) 0.8410(4) 0.029(3) Uani 0.44(4) 1 d D U P B 1
O2B O 0.5862(5) 0.3272(12) 0.8394(2) 0.028(3) Uani 0.56(4) 1 d D U P B 2
Si2 Si 0.64302(5) 0.33923(5) 0.88413(2) 0.01960(15) Uani 1 1 d D U . . .
C58 C 0.6214(3) 0.4198(2) 0.91569(17) 0.0538(12) Uani 1 1 d . . . . .
H58A H 0.660724 0.420096 0.940990 0.081 Uiso 1 1 calc R U . . .
H58B H 0.557905 0.420460 0.924822 0.081 Uiso 1 1 calc R U . . .
H58C H 0.633937 0.461820 0.898101 0.081 Uiso 1 1 calc R U . . .
C59 C 0.6213(3) 0.2576(2) 0.91523(16) 0.0477(11) Uani 1 1 d . . . . .
H59A H 0.657454 0.258428 0.941588 0.072 Uiso 1 1 calc R U . . .
H59B H 0.638121 0.216016 0.898050 0.072 Uiso 1 1 calc R U . . .
H59C H 0.556922 0.254991 0.922574 0.072 Uiso 1 1 calc R U . . .
C60 C 0.76362(18) 0.3392(2) 0.86746(10) 0.0279(6) Uani 1 1 d . . . . .
H60A H 0.802330 0.336334 0.892926 0.042 Uiso 1 1 calc R U . . .
H60B H 0.777003 0.383086 0.851761 0.042 Uiso 1 1 calc R U . . .
H60C H 0.775207 0.298161 0.848896 0.042 Uiso 1 1 calc R U . . .
O3 O 0.12000(12) 0.33450(15) 0.80764(6) 0.0267(4) Uani 1 1 d . . . . .
O4 O 0.29070(16) 0.16782(11) 0.75958(7) 0.0344(5) Uani 1 1 d . . . . .
O5 O 0.17760(13) 0.32985(17) 0.67736(7) 0.0357(6) Uani 1 1 d . . . . .
O6 O 0.27563(16) 0.50411(11) 0.75818(9) 0.0342(5) Uani 1 1 d . . . . .
C3 C 0.18994(18) 0.33493(16) 0.78991(8) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.30033(19) 0.22849(14) 0.75853(9) 0.0196(5) Uani 1 1 d . . . . .
C5 C 0.22803(17) 0.33295(19) 0.70513(8) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.29122(18) 0.44417(14) 0.75749(10) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.43845(15) 0.34066(16) 0.72058(8) 0.0143(5) Uani 1 1 d . . . . .
C90A C 0.9518(5) 0.1629(5) 0.8333(4) 0.046(2) Uani 0.749(9) 1 d D U P C 1
H90A H 0.926368 0.207964 0.839861 0.055 Uiso 0.749(9) 1 calc R U P C 1
C91A C 0.9006(6) 0.1037(5) 0.8377(3) 0.052(2) Uani 0.749(9) 1 d D U P C 1
H91A H 0.839749 0.107103 0.847324 0.063 Uiso 0.749(9) 1 calc R U P C 1
C92A C 0.9377(6) 0.0385(5) 0.8280(3) 0.067(2) Uani 0.749(9) 1 d D U P C 1
H92A H 0.902784 -0.003533 0.831388 0.081 Uiso 0.749(9) 1 calc R U P C 1
C93A C 1.0270(5) 0.0341(4) 0.8130(3) 0.072(2) Uani 0.749(9) 1 d D U P C 1
H93A H 1.052443 -0.010648 0.805742 0.086 Uiso 0.749(9) 1 calc R U P C 1
C94A C 1.0772(4) 0.0949(3) 0.8090(3) 0.062(2) Uani 0.749(9) 1 d D U P C 1
H94A H 1.137830 0.092739 0.798863 0.074 Uiso 0.749(9) 1 calc R U P C 1
C95A C 1.0392(4) 0.1590(4) 0.8197(3) 0.0496(16) Uani 0.749(9) 1 d D U P C 1
H95A H 1.074270 0.201178 0.817536 0.060 Uiso 0.749(9) 1 calc R U P C 1
C90J C 0.9365(13) 0.1472(13) 0.8355(11) 0.036(4) Uani 0.251(9) 1 d D U P C 2
H90J H 0.905079 0.191269 0.834278 0.043 Uiso 0.251(9) 1 calc R U P C 2
C91J C 0.8904(16) 0.0847(13) 0.8316(10) 0.046(5) Uani 0.251(9) 1 d D U P C 2
H91J H 0.827097 0.086251 0.826415 0.056 Uiso 0.251(9) 1 calc R U P C 2
C92J C 0.9307(15) 0.0217(13) 0.8349(10) 0.059(5) Uani 0.251(9) 1 d D U P C 2
H92J H 0.896848 -0.020821 0.831570 0.071 Uiso 0.251(9) 1 calc R U P C 2
C93J C 1.0208(12) 0.0190(9) 0.8432(8) 0.062(4) Uani 0.251(9) 1 d D U P C 2
H93J H 1.049429 -0.025565 0.847844 0.075 Uiso 0.251(9) 1 calc R U P C 2
C94J C 1.0705(11) 0.0803(8) 0.8448(9) 0.061(4) Uani 0.251(9) 1 d D U P C 2
H94J H 1.134166 0.077397 0.848597 0.073 Uiso 0.251(9) 1 calc R U P C 2
C95J C 1.0304(11) 0.1459(9) 0.8411(7) 0.047(4) Uani 0.251(9) 1 d D U P C 2
H95J H 1.064956 0.188478 0.842380 0.056 Uiso 0.251(9) 1 calc R U P C 2
C90B C 0.9978(11) 0.0963(9) 0.7180(6) 0.083(3) Uani 0.339(8) 1 d D U P D 1
H90B H 0.962099 0.109472 0.742060 0.100 Uiso 0.339(8) 1 calc R U P D 1
C91B C 0.9854(12) 0.0292(9) 0.7005(6) 0.075(3) Uani 0.339(8) 1 d D U P D 1
H91B H 0.943042 -0.003942 0.711707 0.090 Uiso 0.339(8) 1 calc R U P D 1
C92B C 1.0388(13) 0.0146(10) 0.6658(6) 0.072(3) Uani 0.339(8) 1 d D U P D 1
H92B H 1.034851 -0.030239 0.651929 0.086 Uiso 0.339(8) 1 calc R U P D 1
C93B C 1.0975(12) 0.0647(11) 0.6514(6) 0.072(3) Uani 0.339(8) 1 d D U P D 1
H93B H 1.132837 0.052120 0.627062 0.087 Uiso 0.339(8) 1 calc R U P D 1
C94B C 1.1118(11) 0.1321(10) 0.6680(6) 0.068(3) Uani 0.339(8) 1 d D U P D 1
H94B H 1.153669 0.165460 0.656612 0.081 Uiso 0.339(8) 1 calc R U P D 1
C95B C 1.0584(11) 0.1442(9) 0.7026(6) 0.080(3) Uani 0.339(8) 1 d D U P D 1
H95B H 1.063572 0.188706 0.716769 0.096 Uiso 0.339(8) 1 calc R U P D 1
C90H C 0.9826(6) 0.1360(5) 0.7042(3) 0.080(2) Uani 0.661(8) 1 d D U P D 2
H90H H 0.954078 0.172277 0.720485 0.097 Uiso 0.661(8) 1 calc R U P D 2
C91H C 0.9468(6) 0.0695(5) 0.7028(2) 0.075(2) Uani 0.661(8) 1 d D U P D 2
H91H H 0.892976 0.058785 0.718154 0.090 Uiso 0.661(8) 1 calc R U P D 2
C92H C 0.9902(6) 0.0167(5) 0.6782(3) 0.071(2) Uani 0.661(8) 1 d D U P D 2
H92H H 0.965585 -0.029878 0.677030 0.085 Uiso 0.661(8) 1 calc R U P D 2
C93H C 1.0692(6) 0.0325(5) 0.6556(3) 0.064(2) Uani 0.661(8) 1 d D U P D 2
H93H H 1.098816 -0.002999 0.639156 0.076 Uiso 0.661(8) 1 calc R U P D 2
C94H C 1.1034(6) 0.1006(5) 0.6576(3) 0.064(2) Uani 0.661(8) 1 d D U P D 2
H94H H 1.156638 0.112537 0.642183 0.077 Uiso 0.661(8) 1 calc R U P D 2
C95H C 1.0609(6) 0.1502(5) 0.6817(3) 0.072(2) Uani 0.661(8) 1 d D U P D 2
H95H H 1.086000 0.196682 0.683158 0.087 Uiso 0.661(8) 1 calc R U P D 2
C90C C 0.8035(14) 0.4706(9) 0.5407(6) 0.082(4) Uani 0.439(17) 1 d D U P E 1
H90C H 0.856042 0.499593 0.541956 0.098 Uiso 0.439(17) 1 calc R U P E 1
C91C C 0.7686(15) 0.4398(10) 0.5774(6) 0.073(4) Uani 0.439(17) 1 d D U P E 1
H91C H 0.797965 0.447349 0.604158 0.088 Uiso 0.439(17) 1 calc R U P E 1
C92C C 0.6926(15) 0.3986(10) 0.5758(6) 0.069(4) Uani 0.439(17) 1 d D U P E 1
H92C H 0.670999 0.376979 0.601346 0.083 Uiso 0.439(17) 1 calc R U P E 1
C93C C 0.6472(12) 0.3877(10) 0.5387(5) 0.068(4) Uani 0.439(17) 1 d D U P E 1
H93C H 0.593442 0.359952 0.538267 0.081 Uiso 0.439(17) 1 calc R U P E 1
C94C C 0.6802(13) 0.4177(7) 0.5014(5) 0.071(4) Uani 0.439(17) 1 d D U P E 1
H94C H 0.648694 0.410868 0.475190 0.085 Uiso 0.439(17) 1 calc R U P E 1
C95C C 0.7604(14) 0.4582(9) 0.5020(5) 0.076(4) Uani 0.439(17) 1 d D U P E 1
H95C H 0.784561 0.476932 0.476146 0.091 Uiso 0.439(17) 1 calc R U P E 1
C90G C 0.8377(9) 0.4746(7) 0.5563(4) 0.066(3) Uani 0.561(17) 1 d D U P E 2
H90G H 0.893969 0.496290 0.563073 0.080 Uiso 0.561(17) 1 calc R U P E 2
C91G C 0.7793(10) 0.4540(8) 0.5881(4) 0.059(3) Uani 0.561(17) 1 d D U P E 2
H91G H 0.794602 0.462334 0.617313 0.071 Uiso 0.561(17) 1 calc R U P E 2
C92G C 0.6997(10) 0.4218(8) 0.5782(4) 0.059(3) Uani 0.561(17) 1 d D U P E 2
H92G H 0.660084 0.407581 0.600631 0.070 Uiso 0.561(17) 1 calc R U P E 2
C93G C 0.6754(10) 0.4093(8) 0.5364(4) 0.072(3) Uani 0.561(17) 1 d D U P E 2
H93G H 0.619500 0.386691 0.530091 0.086 Uiso 0.561(17) 1 calc R U P E 2
C94G C 0.7329(11) 0.4299(8) 0.5034(4) 0.077(3) Uani 0.561(17) 1 d D U P E 2
H94G H 0.717243 0.421203 0.474329 0.092 Uiso 0.561(17) 1 calc R U P E 2
C95G C 0.8128(11) 0.4632(7) 0.5137(3) 0.075(3) Uani 0.561(17) 1 d D U P E 2
H95G H 0.851877 0.478635 0.491317 0.090 Uiso 0.561(17) 1 calc R U P E 2
C90D C 0.4167(14) 0.3919(8) 0.4668(6) 0.041(3) Uani 0.53(3) 1 d D U P F 1
H90D H 0.446084 0.433495 0.477057 0.049 Uiso 0.53(3) 1 calc R U P F 1
C91D C 0.4026(10) 0.3838(8) 0.4228(6) 0.043(3) Uani 0.53(3) 1 d D U P F 1
H91D H 0.421335 0.419539 0.403175 0.052 Uiso 0.53(3) 1 calc R U P F 1
C92D C 0.3612(10) 0.3230(10) 0.4086(4) 0.044(3) Uani 0.53(3) 1 d D U P F 1
H92D H 0.350650 0.316702 0.378803 0.052 Uiso 0.53(3) 1 calc R U P F 1
C93D C 0.3345(12) 0.2710(9) 0.4370(5) 0.041(3) Uani 0.53(3) 1 d D U P F 1
H93D H 0.305281 0.229437 0.426690 0.049 Uiso 0.53(3) 1 calc R U P F 1
C94D C 0.3499(17) 0.2788(10) 0.4804(5) 0.035(3) Uani 0.53(3) 1 d D U P F 1
H94D H 0.333965 0.241806 0.499694 0.042 Uiso 0.53(3) 1 calc R U P F 1
C95D C 0.389(2) 0.3408(10) 0.4957(6) 0.036(3) Uani 0.53(3) 1 d D U P F 1
H95D H 0.396057 0.348024 0.525678 0.044 Uiso 0.53(3) 1 calc R U P F 1
C90I C 0.4181(15) 0.3914(10) 0.4783(5) 0.034(3) Uani 0.47(3) 1 d D U P F 2
H90I H 0.443408 0.427540 0.495892 0.041 Uiso 0.47(3) 1 calc R U P F 2
C91I C 0.4129(12) 0.4012(10) 0.4340(6) 0.042(3) Uani 0.47(3) 1 d D U P F 2
H91I H 0.435646 0.443353 0.421247 0.050 Uiso 0.47(3) 1 calc R U P F 2
C92I C 0.3745(13) 0.3493(13) 0.4092(5) 0.051(3) Uani 0.47(3) 1 d D U P F 2
H92I H 0.372122 0.354907 0.378989 0.061 Uiso 0.47(3) 1 calc R U P F 2
C93I C 0.3390(15) 0.2883(12) 0.4282(6) 0.048(3) Uani 0.47(3) 1 d D U P F 2
H93I H 0.311409 0.252901 0.410851 0.058 Uiso 0.47(3) 1 calc R U P F 2
C94I C 0.344(2) 0.2793(12) 0.4718(7) 0.042(4) Uani 0.47(3) 1 d D U P F 2
H94I H 0.317624 0.238483 0.484677 0.051 Uiso 0.47(3) 1 calc R U P F 2
C95I C 0.387(2) 0.3292(12) 0.4968(6) 0.038(3) Uani 0.47(3) 1 d D U P F 2
H95I H 0.394466 0.321027 0.526621 0.046 Uiso 0.47(3) 1 calc R U P F 2
C90E C -0.0281(6) 0.4024(5) 0.9554(4) 0.053(2) Uani 0.624(13) 1 d D U P G 1
H90E H -0.087767 0.420605 0.958235 0.064 Uiso 0.624(13) 1 calc R U P G 1
C91E C -0.0024(7) 0.3713(7) 0.9176(4) 0.053(3) Uani 0.624(13) 1 d D U P G 1
H91E H -0.044558 0.367624 0.894725 0.063 Uiso 0.624(13) 1 calc R U P G 1
C92E C 0.0845(7) 0.3453(8) 0.9127(3) 0.034(2) Uani 0.624(13) 1 d D U P G 1
H92E H 0.102756 0.324435 0.886282 0.041 Uiso 0.624(13) 1 calc R U P G 1
C93E C 0.1444(4) 0.3500(4) 0.9465(2) 0.0281(16) Uani 0.624(13) 1 d D U P G 1
H93E H 0.204041 0.331806 0.943343 0.034 Uiso 0.624(13) 1 calc R U P G 1
C94E C 0.1190(7) 0.3810(3) 0.9849(2) 0.0325(18) Uani 0.624(13) 1 d D U P G 1
H94E H 0.160688 0.384056 1.008033 0.039 Uiso 0.624(13) 1 calc R U P G 1
C95E C 0.0310(8) 0.4077(5) 0.9892(3) 0.044(3) Uani 0.624(13) 1 d D U P G 1
H95E H 0.012363 0.429200 1.015321 0.053 Uiso 0.624(13) 1 calc R U P G 1
C90F C -0.0435(9) 0.4087(8) 0.9365(4) 0.041(3) Uani 0.376(13) 1 d D U P G 2
H90F H -0.100769 0.425617 0.927048 0.049 Uiso 0.376(13) 1 calc R U P G 2
C91F C 0.0137(12) 0.3766(11) 0.9078(5) 0.045(4) Uani 0.376(13) 1 d D U P G 2
H91F H -0.005118 0.370496 0.878857 0.053 Uiso 0.376(13) 1 calc R U P G 2
C92F C 0.0973(13) 0.3532(13) 0.9200(6) 0.052(5) Uani 0.376(13) 1 d D U P G 2
H92F H 0.136380 0.331002 0.899900 0.062 Uiso 0.376(13) 1 calc R U P G 2
C93F C 0.1245(10) 0.3625(9) 0.9624(6) 0.056(4) Uani 0.376(13) 1 d D U P G 2
H93F H 0.182824 0.347379 0.971396 0.067 Uiso 0.376(13) 1 calc R U P G 2
C94F C 0.0657(13) 0.3937(10) 0.9912(5) 0.047(4) Uani 0.376(13) 1 d D U P G 2
H94F H 0.084022 0.399550 1.020233 0.056 Uiso 0.376(13) 1 calc R U P G 2
C95F C -0.0190(11) 0.4167(6) 0.9788(4) 0.035(3) Uani 0.376(13) 1 d D U P G 2
H95F H -0.059365 0.437539 0.998973 0.043 Uiso 0.376(13) 1 calc R U P G 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
W1 C3 1.968(3) . ?
W1 C5 1.995(3) . ?
W1 C4 2.029(3) . ?
W1 C6 2.039(3) . ?
W1 C1 2.294(2) . ?
W1 P1 2.4933(7) . ?
P2 C1 1.690(3) . ?
P2 C7 1.881(2) . ?
C7 C12 1.428(4) . ?
C7 C8 1.430(4) . ?
C8 C9 1.402(4) . ?
C8 C13 1.546(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.380(4) . ?
C10 C17A 1.544(7) . ?
C10 C17B 1.568(16) . ?
C11 C12 1.398(4) . ?
C12 C21 1.549(4) . ?
C13 C14 1.535(4) . ?
C13 C15 1.539(4) . ?
C13 C16 1.542(4) . ?
C17A C19A 1.526(8) . ?
C17A C18A 1.535(8) . ?
C17A C20A 1.536(7) . ?
C17B C19B 1.513(17) . ?
C17B C20B 1.525(17) . ?
C17B C18B 1.543(16) . ?
C21 C23 1.534(5) . ?
C21 C24 1.535(4) . ?
C21 C22 1.538(4) . ?
P1 C2 1.686(3) . ?
P1 C25 1.852(3) . ?
C25 C30 1.426(4) . ?
C25 C26 1.434(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.557(4) . ?
C27 C28 1.386(4) . ?
C28 C29 1.380(4) . ?
C28 C35 1.535(4) . ?
C29 C30 1.401(4) . ?
C30 C39 1.554(4) . ?
C31 C34 1.536(4) . ?
C31 C33 1.537(4) . ?
C31 C32 1.545(4) . ?
C35 C36 1.525(5) . ?
C35 C38 1.527(5) . ?
C35 C37 1.530(5) . ?
C39 C42 1.537(4) . ?
C39 C41 1.540(4) . ?
C39 C40 1.544(4) . ?
Si1 N1 1.820(2) . ?
Si1 N2 1.821(2) . ?
Si1 C1 1.821(2) . ?
Si1 C2 1.861(3) . ?
Si1 C47 2.278(2) . ?
N2 C47 1.343(3) . ?
N2 C43 1.488(3) . ?
C43 C46 1.509(4) . ?
C43 C44 1.511(4) . ?
C43 C45 1.522(5) . ?
C47 N1 1.343(3) . ?
C47 C48 1.479(3) . ?
C48 C53 1.385(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.391(4) . ?
C50 C51 1.361(5) . ?
C51 C52 1.386(5) . ?
C52 C53 1.390(4) . ?
N1 C54 1.485(3) . ?
C54 C56 1.514(4) . ?
C54 C57 1.522(4) . ?
C54 C55 1.540(4) . ?
C2 O2B 1.375(6) . ?
C2 O2A 1.389(9) . ?
O2A Si2 1.657(8) . ?
O2B Si2 1.644(6) . ?
Si2 C58 1.835(4) . ?
Si2 C59 1.844(4) . ?
Si2 C60 1.856(3) . ?
O3 C3 1.172(3) . ?
O4 C4 1.151(3) . ?
O5 C5 1.144(3) . ?
O6 C6 1.151(3) . ?
C90A C91A 1.353(9) . ?
C90A C95A 1.361(9) . ?
C91A C92A 1.378(10) . ?
C92A C93A 1.401(11) . ?
C93A C94A 1.369(9) . ?
C94A C95A 1.371(8) . ?
C90J C91J 1.364(16) . ?
C90J C95J 1.399(17) . ?
C91J C92J 1.331(17) . ?
C92J C93J 1.356(17) . ?
C93J C94J 1.367(15) . ?
C94J C95J 1.374(15) . ?
C90B C95B 1.358(15) . ?
C90B C91B 1.388(15) . ?
C91B C92B 1.366(16) . ?
C92B C93B 1.358(16) . ?
C93B C94B 1.385(16) . ?
C94B C95B 1.356(16) . ?
C90H C91H 1.359(11) . ?
C90H C95H 1.378(11) . ?
C91H C92H 1.409(12) . ?
C92H C93H 1.394(11) . ?
C93H C94H 1.377(10) . ?
C94H C95H 1.353(11) . ?
C90C C95C 1.382(15) . ?
C90C C91C 1.384(15) . ?
C91C C92C 1.366(15) . ?
C92C C93C 1.353(15) . ?
C93C C94C 1.380(13) . ?
C94C C95C 1.409(14) . ?
C90G C91G 1.372(12) . ?
C90G C95G 1.395(12) . ?
C91G C92G 1.359(13) . ?
C92G C93G 1.371(12) . ?
C93G C94G 1.390(13) . ?
C94G C95G 1.373(14) . ?
C90D C95D 1.383(13) . ?
C90D C91D 1.396(12) . ?
C91D C92D 1.370(11) . ?
C92D C93D 1.378(11) . ?
C93D C94D 1.379(12) . ?
C94D C95D 1.384(13) . ?
C90I C95I 1.384(14) . ?
C90I C91I 1.396(12) . ?
C91I C92I 1.367(13) . ?
C92I C93I 1.393(13) . ?
C93I C94I 1.372(14) . ?
C94I C95I 1.374(15) . ?
C90E C91E 1.367(12) . ?
C90E C95E 1.373(12) . ?
C91E C92E 1.384(11) . ?
C92E C93E 1.380(8) . ?
C93E C94E 1.384(8) . ?
C94E C95E 1.400(9) . ?
C90F C91F 1.372(14) . ?
C90F C95F 1.378(11) . ?
C91F C92F 1.365(16) . ?
C92F C93F 1.392(15) . ?
C93F C94F 1.382(15) . ?
C94F C95F 1.379(13) . ?

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
C3 W1 C5 86.02(10) . . ?
C3 W1 C4 87.38(12) . . ?
C5 W1 C4 87.72(13) . . ?
C3 W1 C6 86.10(12) . . ?
C5 W1 C6 88.45(14) . . ?
C4 W1 C6 172.65(10) . . ?
C3 W1 C1 178.69(12) . . ?
C5 W1 C1 94.23(9) . . ?
C4 W1 C1 93.91(11) . . ?
C6 W1 C1 92.62(11) . . ?
C3 W1 P1 93.65(7) . . ?
C5 W1 P1 179.38(10) . . ?
C4 W1 P1 91.74(8) . . ?
C6 W1 P1 92.06(9) . . ?
C1 W1 P1 86.12(6) . . ?
C1 P2 C7 111.17(11) . . ?
C12 C7 C8 118.1(2) . . ?
C12 C7 P2 120.6(2) . . ?
C8 C7 P2 121.3(2) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C13 117.6(3) . . ?
C7 C8 C13 124.0(3) . . ?
C10 C9 C8 123.4(3) . . ?
C11 C10 C9 116.7(2) . . ?
C11 C10 C17A 121.5(4) . . ?
C9 C10 C17A 121.5(4) . . ?
C11 C10 C17B 126.0(7) . . ?
C9 C10 C17B 116.8(7) . . ?
C10 C11 C12 123.5(3) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C21 117.2(3) . . ?
C7 C12 C21 124.2(3) . . ?
C14 C13 C15 111.2(3) . . ?
C14 C13 C16 105.7(3) . . ?
C15 C13 C16 106.2(2) . . ?
C14 C13 C8 110.3(2) . . ?
C15 C13 C8 111.4(2) . . ?
C16 C13 C8 111.9(2) . . ?
C19A C17A C18A 108.1(5) . . ?
C19A C17A C20A 109.3(5) . . ?
C18A C17A C20A 108.9(6) . . ?
C19A C17A C10 113.2(5) . . ?
C18A C17A C10 106.4(5) . . ?
C20A C17A C10 110.8(5) . . ?
C19B C17B C20B 108.7(15) . . ?
C19B C17B C18B 109.1(14) . . ?
C20B C17B C18B 107.2(17) . . ?
C19B C17B C10 111.2(12) . . ?
C20B C17B C10 106.8(14) . . ?
C18B C17B C10 113.7(13) . . ?
C23 C21 C24 111.9(3) . . ?
C23 C21 C22 105.0(3) . . ?
C24 C21 C22 106.3(3) . . ?
C23 C21 C12 110.5(3) . . ?
C24 C21 C12 110.5(3) . . ?
C22 C21 C12 112.6(3) . . ?
C2 P1 C25 109.58(12) . . ?
C2 P1 W1 113.65(9) . . ?
C25 P1 W1 136.77(8) . . ?
C30 C25 C26 119.0(2) . . ?
C30 C25 P1 120.2(2) . . ?
C26 C25 P1 120.5(2) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C31 117.6(3) . . ?
C25 C26 C31 124.3(3) . . ?
C28 C27 C26 123.3(3) . . ?
C29 C28 C27 117.1(2) . . ?
C29 C28 C35 122.6(3) . . ?
C27 C28 C35 120.3(3) . . ?
C28 C29 C30 123.4(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C39 117.0(3) . . ?
C25 C30 C39 124.9(3) . . ?
C34 C31 C33 109.8(3) . . ?
C34 C31 C32 106.2(3) . . ?
C33 C31 C32 106.1(3) . . ?
C34 C31 C26 108.1(2) . . ?
C33 C31 C26 114.3(3) . . ?
C32 C31 C26 112.0(3) . . ?
C36 C35 C38 108.4(3) . . ?
C36 C35 C37 109.9(3) . . ?
C38 C35 C37 107.9(3) . . ?
C36 C35 C28 108.5(3) . . ?
C38 C35 C28 112.1(2) . . ?
C37 C35 C28 110.1(3) . . ?
C42 C39 C41 110.9(2) . . ?
C42 C39 C40 105.9(2) . . ?
C41 C39 C40 106.2(2) . . ?
C42 C39 C30 113.4(2) . . ?
C41 C39 C30 108.0(2) . . ?
C40 C39 C30 112.2(2) . . ?
N1 Si1 N2 72.22(9) . . ?
N1 Si1 C1 122.09(12) . . ?
N2 Si1 C1 121.65(12) . . ?
N1 Si1 C2 109.20(12) . . ?
N2 Si1 C2 109.45(13) . . ?
C1 Si1 C2 115.01(11) . . ?
N1 Si1 C47 36.12(9) . . ?
N2 Si1 C47 36.12(9) . . ?
C1 Si1 C47 130.08(11) . . ?
C2 Si1 C47 114.91(10) . . ?
C47 N2 C43 130.4(2) . . ?
C47 N2 Si1 90.83(15) . . ?
C43 N2 Si1 138.71(17) . . ?
N2 C43 C46 111.2(2) . . ?
N2 C43 C44 105.9(2) . . ?
C46 C43 C44 109.2(3) . . ?
N2 C43 C45 110.9(3) . . ?
C46 C43 C45 109.6(3) . . ?
C44 C43 C45 110.0(3) . . ?
N2 C47 N1 106.1(2) . . ?
N2 C47 C48 126.5(2) . . ?
N1 C47 C48 127.3(2) . . ?
N2 C47 Si1 53.05(12) . . ?
N1 C47 Si1 53.03(12) . . ?
C48 C47 Si1 175.21(19) . . ?
C53 C48 C49 120.3(2) . . ?
C53 C48 C47 118.1(2) . . ?
C49 C48 C47 121.6(3) . . ?
C48 C49 C50 119.1(3) . . ?
C51 C50 C49 121.0(3) . . ?
C50 C51 C52 120.1(3) . . ?
C51 C52 C53 119.9(3) . . ?
C48 C53 C52 119.6(3) . . ?
C47 N1 C54 130.2(2) . . ?
C47 N1 Si1 90.85(15) . . ?
C54 N1 Si1 138.84(17) . . ?
N1 C54 C56 111.4(3) . . ?
N1 C54 C57 105.6(2) . . ?
C56 C54 C57 109.2(3) . . ?
N1 C54 C55 109.9(2) . . ?
C56 C54 C55 111.7(3) . . ?
C57 C54 C55 108.8(3) . . ?
O2B C2 P1 132.8(5) . . ?
O2A C2 P1 128.8(8) . . ?
O2B C2 Si1 113.8(4) . . ?
O2A C2 Si1 116.1(6) . . ?
P1 C2 Si1 112.28(13) . . ?
C2 O2A Si2 147.4(13) . . ?
C2 O2B Si2 151.1(8) . . ?
O2B Si2 C58 118.7(6) . . ?
O2A Si2 C58 99.2(10) . . ?
O2B Si2 C59 104.0(8) . . ?
O2A Si2 C59 121.0(6) . . ?
C58 Si2 C59 112.0(2) . . ?
O2B Si2 C60 104.6(3) . . ?
O2A Si2 C60 107.0(5) . . ?
C58 Si2 C60 108.52(19) . . ?
C59 Si2 C60 108.29(17) . . ?
O3 C3 W1 177.5(2) . . ?
O4 C4 W1 174.6(3) . . ?
O5 C5 W1 173.8(2) . . ?
O6 C6 W1 173.9(2) . . ?
P2 C1 Si1 107.05(13) . . ?
P2 C1 W1 140.09(13) . . ?
Si1 C1 W1 112.86(12) . . ?
C91A C90A C95A 121.2(8) . . ?
C90A C91A C92A 119.2(8) . . ?
C91A C92A C93A 120.0(7) . . ?
C94A C93A C92A 119.5(7) . . ?
C93A C94A C95A 119.3(6) . . ?
C90A C95A C94A 120.8(7) . . ?
C91J C90J C95J 119.4(18) . . ?
C92J C91J C90J 122.6(19) . . ?
C91J C92J C93J 119.2(19) . . ?
C92J C93J C94J 120.1(16) . . ?
C93J C94J C95J 121.6(15) . . ?
C94J C95J C90J 117.0(15) . . ?
C95B C90B C91B 123.5(16) . . ?
C92B C91B C90B 114.7(15) . . ?
C93B C92B C91B 119.5(17) . . ?
C92B C93B C94B 127.5(17) . . ?
C95B C94B C93B 111.3(16) . . ?
C94B C95B C90B 123.6(16) . . ?
C91H C90H C95H 119.3(9) . . ?
C90H C91H C92H 119.3(9) . . ?
C93H C92H C91H 120.3(9) . . ?
C94H C93H C92H 118.8(9) . . ?
C95H C94H C93H 119.8(9) . . ?
C94H C95H C90H 122.4(9) . . ?
C95C C90C C91C 118.7(14) . . ?
C92C C91C C90C 120.8(15) . . ?
C93C C92C C91C 121.7(15) . . ?
C92C C93C C94C 118.8(14) . . ?
C93C C94C C95C 120.5(13) . . ?
C90C C95C C94C 119.3(13) . . ?
C91G C90G C95G 118.7(11) . . ?
C92G C91G C90G 120.3(10) . . ?
C91G C92G C93G 121.3(11) . . ?
C92G C93G C94G 119.8(11) . . ?
C95G C94G C93G 118.7(10) . . ?
C94G C95G C90G 121.2(10) . . ?
C95D C90D C91D 121.4(12) . . ?
C92D C91D C90D 118.4(11) . . ?
C91D C92D C93D 120.8(11) . . ?
C92D C93D C94D 120.5(12) . . ?
C93D C94D C95D 119.8(14) . . ?
C90D C95D C94D 119.0(14) . . ?
C95I C90I C91I 120.3(15) . . ?
C92I C91I C90I 119.2(13) . . ?
C91I C92I C93I 120.3(13) . . ?
C94I C93I C92I 120.1(14) . . ?
C93I C94I C95I 120.2(16) . . ?
C94I C95I C90I 119.7(16) . . ?
C91E C90E C95E 121.1(8) . . ?
C90E C91E C92E 120.4(9) . . ?
C93E C92E C91E 119.1(9) . . ?
C92E C93E C94E 121.0(7) . . ?
C93E C94E C95E 119.1(7) . . ?
C90E C95E C94E 119.4(7) . . ?
C91F C90F C95F 120.8(13) . . ?
C92F C91F C90F 121.1(15) . . ?
C91F C92F C93F 119.1(16) . . ?
C94F C93F C92F 119.3(13) . . ?
C95F C94F C93F 121.4(12) . . ?
C90F C95F C94F 118.2(12) . . ?

_refine_diff_density_max         1.692
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.064


