# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_xf454a-new
_database_code_depnum_ccdc_archive 'CCDC 2345640'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H63 Fe N4 P Si2, C6 D6'
_chemical_formula_sum            'C51 H63 D6 Fe N4 P Si2'
_chemical_formula_weight         887.13
_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'
D D 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.2620(4)
_cell_length_b                   17.7607(6)
_cell_length_c                   56.0109(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9213.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20472
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.4843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 4 0.1240
-1 0 -4 0.1240
0 -1 0 0.0640
0 1 0 0.0590
1 0 -7 0.0570
-1 0 7 0.1160
0 -3 -5 0.0590
0 3 5 0.0800

_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            25451
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
 1175 frames, detector distance = 150 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6433
_reflns_number_total             8869
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+5.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1003
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C51(D51), C50(D50), C49(D49), C48(D48), C47(D47), C46(D46)
2.b Fitted hexagon refined as free rotating group:
 C51(C50,C49,C48,C47,C46)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_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
C1 C 0.2873(3) 0.50821(13) 0.61504(4) 0.0183(5) Uani 1 1 d . . . . .
Fe Fe 0.60116(4) 0.67218(2) 0.60068(2) 0.01668(9) Uani 1 1 d . . . . .
N1 N 0.2814(2) 0.60520(10) 0.66639(3) 0.0178(4) Uani 1 1 d . . . . .
P P 0.18483(7) 0.61009(3) 0.61093(2) 0.01865(14) Uani 1 1 d . . . . .
Si1 Si 0.36021(7) 0.57678(4) 0.63724(2) 0.01682(15) Uani 1 1 d . . . . .
C2 C 0.6224(3) 0.60846(14) 0.57077(4) 0.0214(5) Uani 1 1 d . . . . .
H2 H 0.670355 0.561333 0.569510 0.026 Uiso 1 1 calc R U . . .
N2 N 0.4403(2) 0.51568(10) 0.66601(3) 0.0178(4) Uani 1 1 d . . . . .
Si2 Si 0.32849(7) 0.55054(4) 0.58514(2) 0.01686(15) Uani 1 1 d . . . . .
C3 C 0.6882(3) 0.67982(14) 0.56729(4) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.786775 0.688611 0.563544 0.029 Uiso 1 1 calc R U . . .
N3 N 0.2297(2) 0.51966(10) 0.55889(3) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.5803(3) 0.73561(14) 0.57040(4) 0.0236(6) Uani 1 1 d . . . . .
H4 H 0.593678 0.788428 0.568893 0.028 Uiso 1 1 calc R U . . .
N4 N 0.4324(2) 0.45767(10) 0.56488(3) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.4491(3) 0.69874(13) 0.57617(4) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.359789 0.723097 0.579343 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4724(3) 0.61831(13) 0.57647(4) 0.0176(5) Uani 1 1 d . . . . .
C7 C 0.7655(3) 0.67433(14) 0.62497(4) 0.0246(6) Uani 1 1 d . . . . .
H7 H 0.866009 0.674777 0.621602 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6773(3) 0.60915(14) 0.62795(4) 0.0218(5) Uani 1 1 d . . . . .
H8 H 0.710263 0.558613 0.626847 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5308(3) 0.63155(13) 0.63289(4) 0.0178(5) Uani 1 1 d . . . . .
C10 C 0.5332(3) 0.71267(13) 0.63268(4) 0.0207(5) Uani 1 1 d . . . . .
H10 H 0.452040 0.744284 0.635307 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6761(3) 0.73809(14) 0.62794(4) 0.0231(6) Uani 1 1 d . . . . .
H11 H 0.706171 0.789133 0.626944 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1317(3) 0.56137(13) 0.54229(4) 0.0198(5) Uani 1 1 d . . . . .
C13 C 0.0782(3) 0.63289(15) 0.55421(5) 0.0333(7) Uani 1 1 d . . . . .
H13A H 0.024663 0.619924 0.568734 0.050 Uiso 1 1 calc R U . . .
H13B H 0.014566 0.660154 0.543223 0.050 Uiso 1 1 calc R U . . .
H13C H 0.160793 0.664775 0.558373 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2130(3) 0.58560(16) 0.51977(5) 0.0361(7) Uani 1 1 d . . . . .
H14A H 0.301495 0.612229 0.524318 0.054 Uiso 1 1 calc R U . . .
H14B H 0.151645 0.619090 0.510261 0.054 Uiso 1 1 calc R U . . .
H14C H 0.237883 0.541011 0.510328 0.054 Uiso 1 1 calc R U . . .
C15 C -0.0004(3) 0.51513(16) 0.53584(6) 0.0406(8) Uani 1 1 d . . . . .
H15A H -0.068008 0.546337 0.526714 0.061 Uiso 1 1 calc R U . . .
H15B H -0.047467 0.497405 0.550464 0.061 Uiso 1 1 calc R U . . .
H15C H 0.028967 0.471782 0.526162 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3199(3) 0.46260(12) 0.55129(4) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.2808(3) 0.40915(12) 0.53162(4) 0.0186(5) Uani 1 1 d . . . . .
C18 C 0.3492(3) 0.40899(13) 0.50966(4) 0.0219(5) Uani 1 1 d . . . . .
H18 H 0.417865 0.447064 0.506040 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3186(3) 0.35373(14) 0.49283(4) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.366826 0.353776 0.477856 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2177(3) 0.29867(15) 0.49797(5) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.196646 0.260706 0.486543 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1474(3) 0.29890(14) 0.51976(5) 0.0303(6) Uani 1 1 d . . . . .
H21 H 0.077778 0.261193 0.523257 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1782(3) 0.35383(13) 0.53644(4) 0.0239(6) Uani 1 1 d . . . . .
H22 H 0.129056 0.353915 0.551325 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5514(3) 0.40122(13) 0.56383(4) 0.0229(6) Uani 1 1 d . . . . .
C24 C 0.6535(3) 0.42015(15) 0.54313(4) 0.0265(6) Uani 1 1 d . . . . .
H24A H 0.607779 0.406286 0.527974 0.040 Uiso 1 1 calc R U . . .
H24B H 0.743780 0.392008 0.545006 0.040 Uiso 1 1 calc R U . . .
H24C H 0.674143 0.474270 0.543180 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5026(3) 0.31962(14) 0.56089(5) 0.0281(6) Uani 1 1 d . . . . .
H25A H 0.431897 0.307288 0.573299 0.042 Uiso 1 1 calc R U . . .
H25B H 0.586241 0.286128 0.562347 0.042 Uiso 1 1 calc R U . . .
H25C H 0.458422 0.313073 0.545125 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6315(3) 0.40777(15) 0.58756(4) 0.0268(6) Uani 1 1 d . . . . .
H26A H 0.666586 0.459422 0.589588 0.040 Uiso 1 1 calc R U . . .
H26B H 0.713468 0.372910 0.587663 0.040 Uiso 1 1 calc R U . . .
H26C H 0.565687 0.395176 0.600676 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1909(3) 0.43750(13) 0.61959(4) 0.0212(5) Uani 1 1 d . . . . .
C28 C 0.0468(3) 0.44261(15) 0.60617(5) 0.0304(6) Uani 1 1 d . . . . .
H28A H -0.006819 0.486893 0.611691 0.046 Uiso 1 1 calc R U . . .
H28B H -0.010201 0.397136 0.609244 0.046 Uiso 1 1 calc R U . . .
H28C H 0.065231 0.447079 0.588997 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2675(3) 0.36661(14) 0.61067(4) 0.0268(6) Uani 1 1 d . . . . .
H29A H 0.284029 0.370684 0.593434 0.040 Uiso 1 1 calc R U . . .
H29B H 0.207300 0.322453 0.613964 0.040 Uiso 1 1 calc R U . . .
H29C H 0.360362 0.361263 0.618892 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1555(3) 0.42794(14) 0.64618(4) 0.0259(6) Uani 1 1 d . . . . .
H30A H 0.244956 0.419406 0.655131 0.039 Uiso 1 1 calc R U . . .
H30B H 0.090956 0.384741 0.648273 0.039 Uiso 1 1 calc R U . . .
H30C H 0.108107 0.473582 0.652107 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1623(3) 0.65679(13) 0.67415(4) 0.0204(5) Uani 1 1 d . . . . .
C32 C 0.1669(3) 0.72826(14) 0.65881(4) 0.0256(6) Uani 1 1 d . . . . .
H32A H 0.256131 0.755991 0.662129 0.038 Uiso 1 1 calc R U . . .
H32B H 0.083549 0.760066 0.662628 0.038 Uiso 1 1 calc R U . . .
H32C H 0.163886 0.714411 0.641885 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1770(3) 0.68404(14) 0.70001(4) 0.0240(6) Uani 1 1 d . . . . .
H33A H 0.161186 0.641688 0.710917 0.036 Uiso 1 1 calc R U . . .
H33B H 0.105155 0.723321 0.703141 0.036 Uiso 1 1 calc R U . . .
H33C H 0.274094 0.704522 0.702504 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0185(3) 0.61628(14) 0.67119(4) 0.0255(6) Uani 1 1 d . . . . .
H34A H 0.007845 0.599715 0.654598 0.038 Uiso 1 1 calc R U . . .
H34B H -0.060459 0.650632 0.675289 0.038 Uiso 1 1 calc R U . . .
H34C H 0.015726 0.572404 0.681795 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3593(3) 0.55674(13) 0.67990(4) 0.0177(5) Uani 1 1 d . . . . .
C36 C 0.3513(3) 0.54971(13) 0.70642(4) 0.0200(5) Uani 1 1 d . . . . .
C37 C 0.4439(3) 0.59075(14) 0.72099(4) 0.0246(6) Uani 1 1 d . . . . .
H37 H 0.509118 0.626043 0.714202 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4404(3) 0.57985(17) 0.74554(5) 0.0368(7) Uani 1 1 d . . . . .
H38 H 0.503456 0.607870 0.755546 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3463(3) 0.52874(19) 0.75544(5) 0.0431(8) Uani 1 1 d . . . . .
H39 H 0.345747 0.521045 0.772220 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2530(3) 0.48864(17) 0.74113(5) 0.0382(7) Uani 1 1 d . . . . .
H40 H 0.187427 0.453814 0.748080 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2545(3) 0.49906(14) 0.71655(4) 0.0272(6) Uani 1 1 d . . . . .
H41 H 0.189664 0.471681 0.706688 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5588(3) 0.46418(13) 0.67327(4) 0.0204(5) Uani 1 1 d . . . . .
C43 C 0.6904(3) 0.50930(14) 0.68133(4) 0.0252(6) Uani 1 1 d . . . . .
H43A H 0.666968 0.536900 0.695975 0.038 Uiso 1 1 calc R U . . .
H43B H 0.717615 0.545035 0.668780 0.038 Uiso 1 1 calc R U . . .
H43C H 0.771022 0.474915 0.684400 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5988(3) 0.41872(14) 0.65103(4) 0.0251(6) Uani 1 1 d . . . . .
H44A H 0.685935 0.389081 0.654248 0.038 Uiso 1 1 calc R U . . .
H44B H 0.617066 0.453129 0.637689 0.038 Uiso 1 1 calc R U . . .
H44C H 0.519148 0.384819 0.646909 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5175(3) 0.40802(14) 0.69295(4) 0.0275(6) Uani 1 1 d . . . . .
H45A H 0.591736 0.368871 0.694094 0.041 Uiso 1 1 calc R U . . .
H45B H 0.424411 0.384805 0.689069 0.041 Uiso 1 1 calc R U . . .
H45C H 0.509972 0.434520 0.708243 0.041 Uiso 1 1 calc R U . . .
C51 C 0.5248(2) 0.82263(12) 0.71768(4) 0.0630(11) Uani 1 1 d G . . . .
D51 D 0.446008 0.856727 0.718742 0.076 Uiso 1 1 calc R U . . .
C50 C 0.5984(2) 0.80111(12) 0.73820(3) 0.0524(9) Uani 1 1 d G . . . .
D50 D 0.569911 0.820487 0.753289 0.063 Uiso 1 1 calc R U . . .
C49 C 0.7136(2) 0.75122(12) 0.73664(2) 0.0386(7) Uani 1 1 d G . . . .
D49 D 0.763933 0.736509 0.750664 0.046 Uiso 1 1 calc R U . . .
C48 C 0.75529(18) 0.72286(10) 0.71456(3) 0.0361(7) Uani 1 1 d G . . . .
D48 D 0.834056 0.688771 0.713492 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6817(2) 0.74439(11) 0.69404(2) 0.0348(7) Uani 1 1 d G . . . .
D47 D 0.710155 0.725010 0.678945 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5664(2) 0.79428(12) 0.69559(3) 0.0443(8) Uani 1 1 d G . . . .
D46 D 0.516132 0.808988 0.681569 0.053 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
C1 P 2.056(2) . ?
C1 Si1 1.867(2) . ?
C1 Si2 1.875(2) . ?
C1 C27 1.562(3) . ?
Fe C2 2.032(2) . ?
Fe C3 2.041(2) . ?
Fe C4 2.045(2) . ?
Fe C5 2.023(2) . ?
Fe C6 2.043(2) . ?
Fe C7 2.042(2) . ?
Fe C8 2.021(2) . ?
Fe C9 2.049(2) . ?
Fe C10 2.031(2) . ?
Fe C11 2.045(2) . ?
N1 Si1 1.8580(19) . ?
N1 C31 1.499(3) . ?
N1 C35 1.354(3) . ?
P Si1 2.2716(9) . ?
P Si2 2.2310(9) . ?
Si1 N2 2.0796(19) . ?
Si1 C9 1.872(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(3) . ?
C2 C6 1.436(3) . ?
N2 C35 1.304(3) . ?
N2 C42 1.485(3) . ?
Si2 N3 1.8165(19) . ?
Si2 N4 2.2214(19) . ?
Si2 C6 1.861(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(4) . ?
N3 C12 1.496(3) . ?
N3 C16 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(4) . ?
N4 C16 1.294(3) . ?
N4 C23 1.491(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.445(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(3) . ?
C7 C11 1.413(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.441(3) . ?
C9 C10 1.441(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.518(3) . ?
C12 C14 1.531(3) . ?
C12 C15 1.517(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.498(3) . ?
C17 C18 1.384(3) . ?
C17 C22 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.533(4) . ?
C23 C25 1.527(3) . ?
C23 C26 1.527(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(4) . ?
C27 C29 1.529(3) . ?
C27 C30 1.534(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(3) . ?
C31 C33 1.534(3) . ?
C31 C34 1.522(4) . ?
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 . ?
C35 C36 1.493(3) . ?
C36 C37 1.390(4) . ?
C36 C41 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.527(4) . ?
C42 C44 1.530(3) . ?
C42 C45 1.535(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 D51 0.9500 . ?
C51 C50 1.3900 . ?
C51 C46 1.3900 . ?
C50 D50 0.9500 . ?
C50 C49 1.3900 . ?
C49 D49 0.9500 . ?
C49 C48 1.3900 . ?
C48 D48 0.9500 . ?
C48 C47 1.3900 . ?
C47 D47 0.9500 . ?
C47 C46 1.3900 . ?
C46 D46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C1 P 70.58(8) . . ?
Si1 C1 Si2 105.07(11) . . ?
Si2 C1 P 68.97(8) . . ?
C27 C1 P 117.52(16) . . ?
C27 C1 Si1 128.52(16) . . ?
C27 C1 Si2 125.75(16) . . ?
C2 Fe C3 40.80(9) . . ?
C2 Fe C4 68.41(10) . . ?
C2 Fe C6 41.27(10) . . ?
C2 Fe C7 119.19(11) . . ?
C2 Fe C9 124.09(9) . . ?
C2 Fe C11 154.38(11) . . ?
C3 Fe C4 40.60(10) . . ?
C3 Fe C6 69.72(10) . . ?
C3 Fe C7 108.36(10) . . ?
C3 Fe C9 162.85(10) . . ?
C3 Fe C11 120.80(10) . . ?
C4 Fe C9 153.38(10) . . ?
C4 Fe C11 109.62(10) . . ?
C5 Fe C2 68.76(10) . . ?
C5 Fe C3 68.75(10) . . ?
C5 Fe C4 40.81(10) . . ?
C5 Fe C6 41.63(9) . . ?
C5 Fe C7 165.24(10) . . ?
C5 Fe C9 117.26(10) . . ?
C5 Fe C10 107.50(10) . . ?
C5 Fe C11 127.56(10) . . ?
C6 Fe C4 69.67(9) . . ?
C6 Fe C9 103.52(9) . . ?
C6 Fe C11 164.02(10) . . ?
C7 Fe C4 127.78(10) . . ?
C7 Fe C6 152.35(10) . . ?
C7 Fe C9 69.94(10) . . ?
C7 Fe C11 40.44(10) . . ?
C8 Fe C2 106.31(10) . . ?
C8 Fe C3 126.26(11) . . ?
C8 Fe C4 164.76(11) . . ?
C8 Fe C5 152.28(10) . . ?
C8 Fe C6 116.48(10) . . ?
C8 Fe C7 41.10(10) . . ?
C8 Fe C9 41.46(10) . . ?
C8 Fe C10 68.73(10) . . ?
C8 Fe C11 68.55(10) . . ?
C10 Fe C2 162.76(10) . . ?
C10 Fe C3 155.15(10) . . ?
C10 Fe C4 120.50(10) . . ?
C10 Fe C6 124.80(10) . . ?
C10 Fe C7 68.67(10) . . ?
C10 Fe C9 41.36(9) . . ?
C10 Fe C11 40.86(10) . . ?
C11 Fe C9 69.66(9) . . ?
C31 N1 Si1 135.24(15) . . ?
C35 N1 Si1 96.27(14) . . ?
C35 N1 C31 128.22(19) . . ?
C1 P Si1 50.81(7) . . ?
C1 P Si2 51.68(7) . . ?
Si2 P Si1 82.54(3) . . ?
C1 Si1 P 58.62(7) . . ?
C1 Si1 N2 107.74(9) . . ?
C1 Si1 C9 123.88(10) . . ?
N1 Si1 C1 128.35(10) . . ?
N1 Si1 P 102.61(7) . . ?
N1 Si1 N2 66.49(8) . . ?
N1 Si1 C9 107.76(10) . . ?
N2 Si1 P 153.34(7) . . ?
C9 Si1 P 112.57(7) . . ?
C9 Si1 N2 94.07(9) . . ?
Fe C2 H2 126.7 . . ?
C3 C2 Fe 69.96(13) . . ?
C3 C2 H2 125.2 . . ?
C3 C2 C6 109.7(2) . . ?
C6 C2 Fe 69.81(13) . . ?
C6 C2 H2 125.2 . . ?
C35 N2 Si1 87.99(14) . . ?
C35 N2 C42 127.34(19) . . ?
C42 N2 Si1 142.85(15) . . ?
C1 Si2 P 59.35(7) . . ?
C1 Si2 N4 104.28(9) . . ?
N3 Si2 C1 119.97(10) . . ?
N3 Si2 P 111.53(7) . . ?
N3 Si2 N4 65.22(8) . . ?
N3 Si2 C6 110.19(9) . . ?
N4 Si2 P 160.27(6) . . ?
C6 Si2 C1 129.65(11) . . ?
C6 Si2 P 106.83(8) . . ?
C6 Si2 N4 92.09(9) . . ?
Fe C3 H3 126.4 . . ?
C2 C3 Fe 69.24(13) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe 69.85(13) . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 H3 126.1 . . ?
C12 N3 Si2 131.25(15) . . ?
C16 N3 Si2 99.58(14) . . ?
C16 N3 C12 122.63(18) . . ?
Fe C4 H4 127.3 . . ?
C3 C4 Fe 69.55(13) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(2) . . ?
C5 C4 Fe 68.75(13) . . ?
C5 C4 H4 126.0 . . ?
C16 N4 Si2 84.32(14) . . ?
C16 N4 C23 128.14(19) . . ?
C23 N4 Si2 147.13(15) . . ?
Fe C5 H5 125.8 . . ?
C4 C5 Fe 70.44(14) . . ?
C4 C5 H5 125.3 . . ?
C4 C5 C6 109.3(2) . . ?
C6 C5 Fe 69.96(13) . . ?
C6 C5 H5 125.3 . . ?
C2 C6 Fe 68.93(13) . . ?
C2 C6 Si2 132.24(18) . . ?
C2 C6 C5 105.2(2) . . ?
Si2 C6 Fe 123.22(11) . . ?
C5 C6 Fe 68.42(13) . . ?
C5 C6 Si2 122.36(18) . . ?
Fe C7 H7 126.8 . . ?
C8 C7 Fe 68.66(14) . . ?
C8 C7 H7 126.2 . . ?
C11 C7 Fe 69.91(14) . . ?
C11 C7 H7 126.2 . . ?
C11 C7 C8 107.5(2) . . ?
Fe C8 H8 125.9 . . ?
C7 C8 Fe 70.23(13) . . ?
C7 C8 H8 125.1 . . ?
C7 C8 C9 109.7(2) . . ?
C9 C8 Fe 70.32(13) . . ?
C9 C8 H8 125.1 . . ?
Si1 C9 Fe 124.49(12) . . ?
C8 C9 Fe 68.22(13) . . ?
C8 C9 Si1 132.59(18) . . ?
C10 C9 Fe 68.65(13) . . ?
C10 C9 Si1 122.27(19) . . ?
C10 C9 C8 105.1(2) . . ?
Fe C10 H10 126.2 . . ?
C9 C10 Fe 69.99(13) . . ?
C9 C10 H10 125.3 . . ?
C11 C10 Fe 70.10(13) . . ?
C11 C10 C9 109.5(2) . . ?
C11 C10 H10 125.3 . . ?
Fe C11 H11 127.0 . . ?
C7 C11 Fe 69.65(13) . . ?
C7 C11 C10 108.2(2) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 Fe 69.04(13) . . ?
C10 C11 H11 125.9 . . ?
N3 C12 C13 109.83(18) . . ?
N3 C12 C14 110.6(2) . . ?
N3 C12 C15 111.69(19) . . ?
C13 C12 C14 106.7(2) . . ?
C15 C12 C13 107.1(2) . . ?
C15 C12 C14 110.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 123.1(2) . . ?
N4 C16 N3 110.84(19) . . ?
N4 C16 C17 125.7(2) . . ?
C18 C17 C16 123.0(2) . . ?
C18 C17 C22 118.9(2) . . ?
C22 C17 C16 118.0(2) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
N4 C23 C24 109.77(19) . . ?
N4 C23 C25 115.1(2) . . ?
N4 C23 C26 105.85(19) . . ?
C25 C23 C24 108.0(2) . . ?
C26 C23 C24 110.0(2) . . ?
C26 C23 C25 108.1(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C1 111.71(19) . . ?
C29 C27 C1 110.1(2) . . ?
C29 C27 C28 107.0(2) . . ?
C29 C27 C30 109.0(2) . . ?
C30 C27 C1 111.67(19) . . ?
C30 C27 C28 107.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 108.87(19) . . ?
N1 C31 C33 113.7(2) . . ?
N1 C31 C34 108.87(19) . . ?
C33 C31 C32 105.39(19) . . ?
C34 C31 C32 110.8(2) . . ?
C34 C31 C33 109.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 125.7(2) . . ?
N2 C35 N1 109.19(19) . . ?
N2 C35 C36 125.1(2) . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 C41 119.8(2) . . ?
C41 C36 C35 119.5(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
N2 C42 C43 110.33(19) . . ?
N2 C42 C44 106.34(18) . . ?
N2 C42 C45 114.4(2) . . ?
C43 C42 C44 108.9(2) . . ?
C43 C42 C45 109.1(2) . . ?
C44 C42 C45 107.58(19) . . ?
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 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C51 D51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C46 C51 D51 120.0 . . ?
C51 C50 D50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 D50 120.0 . . ?
C50 C49 D49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 D49 120.0 . . ?
C49 C48 D48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 D48 120.0 . . ?
C48 C47 D47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 D47 120.0 . . ?
C51 C46 D46 120.0 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 D46 120.0 . . ?

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
C1 Si1 C9 Fe 35.46(19) . . . . ?
C1 Si1 C9 C8 -55.7(3) . . . . ?
C1 Si1 C9 C10 120.38(19) . . . . ?
C1 Si2 N3 C12 117.5(2) . . . . ?
C1 Si2 N3 C16 -91.41(16) . . . . ?
C1 Si2 C6 Fe -9.1(2) . . . . ?
C1 Si2 C6 C2 81.7(3) . . . . ?
C1 Si2 C6 C5 -93.1(2) . . . . ?
Fe C2 C3 C4 -59.45(16) . . . . ?
Fe C2 C6 Si2 -116.3(2) . . . . ?
Fe C2 C6 C5 59.10(15) . . . . ?
Fe C3 C4 C5 -58.13(16) . . . . ?
Fe C4 C5 C6 -59.35(16) . . . . ?
Fe C5 C6 C2 -59.43(15) . . . . ?
Fe C5 C6 Si2 116.54(16) . . . . ?
Fe C7 C8 C9 -59.41(16) . . . . ?
Fe C7 C11 C10 58.41(16) . . . . ?
Fe C8 C9 Si1 117.5(2) . . . . ?
Fe C8 C9 C10 -59.10(15) . . . . ?
Fe C9 C10 C11 -59.15(16) . . . . ?
Fe C10 C11 C7 -58.79(16) . . . . ?
N1 Si1 C9 Fe -143.36(13) . . . . ?
N1 Si1 C9 C8 125.5(2) . . . . ?
N1 Si1 C9 C10 -58.4(2) . . . . ?
N1 C35 C36 C37 -92.1(3) . . . . ?
N1 C35 C36 C41 90.7(3) . . . . ?
P C1 Si1 N1 80.99(11) . . . . ?
P C1 Si1 N2 154.68(7) . . . . ?
P C1 Si1 C9 -97.58(11) . . . . ?
P C1 Si2 N3 -98.66(10) . . . . ?
P C1 Si2 N4 -168.02(7) . . . . ?
P C1 Si2 C6 86.91(13) . . . . ?
P C1 C27 C28 34.5(3) . . . . ?
P C1 C27 C29 153.21(16) . . . . ?
P C1 C27 C30 -85.6(2) . . . . ?
P Si1 C9 Fe -30.95(16) . . . . ?
P Si1 C9 C8 -122.1(2) . . . . ?
P Si1 C9 C10 54.0(2) . . . . ?
P Si2 N3 C12 51.4(2) . . . . ?
P Si2 N3 C16 -157.51(12) . . . . ?
P Si2 C6 Fe 54.71(15) . . . . ?
P Si2 C6 C2 145.5(2) . . . . ?
P Si2 C6 C5 -29.2(2) . . . . ?
Si1 C1 Si2 P -61.80(9) . . . . ?
Si1 C1 Si2 N3 -160.47(10) . . . . ?
Si1 C1 Si2 N4 130.17(10) . . . . ?
Si1 C1 Si2 C6 25.11(18) . . . . ?
Si1 C1 C27 C28 120.8(2) . . . . ?
Si1 C1 C27 C29 -120.5(2) . . . . ?
Si1 C1 C27 C30 0.7(3) . . . . ?
Si1 N1 C31 C32 -40.4(3) . . . . ?
Si1 N1 C31 C33 -157.49(18) . . . . ?
Si1 N1 C31 C34 80.5(3) . . . . ?
Si1 N1 C35 N2 -2.3(2) . . . . ?
Si1 N1 C35 C36 179.2(2) . . . . ?
Si1 N2 C35 N1 2.07(18) . . . . ?
Si1 N2 C35 C36 -179.4(2) . . . . ?
Si1 N2 C42 C43 86.3(3) . . . . ?
Si1 N2 C42 C44 -31.7(3) . . . . ?
Si1 N2 C42 C45 -150.3(2) . . . . ?
Si1 C9 C10 Fe -118.18(16) . . . . ?
Si1 C9 C10 C11 -177.33(15) . . . . ?
C2 C3 C4 Fe 59.07(16) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
N2 Si1 C9 Fe 150.03(13) . . . . ?
N2 Si1 C9 C8 58.9(2) . . . . ?
N2 Si1 C9 C10 -125.05(18) . . . . ?
N2 C35 C36 C37 89.6(3) . . . . ?
N2 C35 C36 C41 -87.6(3) . . . . ?
Si2 C1 Si1 N1 141.72(10) . . . . ?
Si2 C1 Si1 P 60.73(9) . . . . ?
Si2 C1 Si1 N2 -144.59(10) . . . . ?
Si2 C1 Si1 C9 -36.85(17) . . . . ?
Si2 C1 C27 C28 -48.4(3) . . . . ?
Si2 C1 C27 C29 70.3(3) . . . . ?
Si2 C1 C27 C30 -168.50(18) . . . . ?
Si2 N3 C12 C13 -19.2(3) . . . . ?
Si2 N3 C12 C14 98.3(2) . . . . ?
Si2 N3 C12 C15 -138.0(2) . . . . ?
Si2 N3 C16 N4 -2.2(2) . . . . ?
Si2 N3 C16 C17 171.40(18) . . . . ?
Si2 N4 C16 N3 1.76(17) . . . . ?
Si2 N4 C16 C17 -171.6(2) . . . . ?
Si2 N4 C23 C24 -113.8(3) . . . . ?
Si2 N4 C23 C25 124.1(3) . . . . ?
Si2 N4 C23 C26 4.8(4) . . . . ?
C3 C2 C6 Fe -58.72(16) . . . . ?
C3 C2 C6 Si2 -175.03(18) . . . . ?
C3 C2 C6 C5 0.4(3) . . . . ?
C3 C4 C5 Fe 58.63(16) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
N3 Si2 C6 Fe 176.03(12) . . . . ?
N3 Si2 C6 C2 -93.2(2) . . . . ?
N3 Si2 C6 C5 92.09(19) . . . . ?
N3 C16 C17 C18 111.3(3) . . . . ?
N3 C16 C17 C22 -73.5(3) . . . . ?
C4 C5 C6 Fe 59.64(16) . . . . ?
C4 C5 C6 C2 0.2(3) . . . . ?
C4 C5 C6 Si2 176.19(16) . . . . ?
N4 Si2 N3 C12 -149.8(2) . . . . ?
N4 Si2 N3 C16 1.30(12) . . . . ?
N4 Si2 C6 Fe -119.66(13) . . . . ?
N4 Si2 C6 C2 -28.9(2) . . . . ?
N4 Si2 C6 C5 156.40(19) . . . . ?
N4 C16 C17 C18 -76.1(3) . . . . ?
N4 C16 C17 C22 99.1(3) . . . . ?
C6 C2 C3 Fe 58.63(16) . . . . ?
C6 C2 C3 C4 -0.8(3) . . . . ?
C6 Si2 N3 C12 -67.1(2) . . . . ?
C6 Si2 N3 C16 84.01(15) . . . . ?
C7 C8 C9 Fe 59.35(16) . . . . ?
C7 C8 C9 Si1 176.80(17) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C11 Fe -58.54(16) . . . . ?
C8 C7 C11 C10 -0.1(3) . . . . ?
C8 C9 C10 Fe 58.82(15) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 Fe 59.08(16) . . . . ?
C9 C10 C11 C7 0.3(3) . . . . ?
C11 C7 C8 Fe 59.33(16) . . . . ?
C11 C7 C8 C9 -0.1(3) . . . . ?
C12 N3 C16 N4 152.2(2) . . . . ?
C12 N3 C16 C17 -34.2(3) . . . . ?
C16 N3 C12 C13 -164.8(2) . . . . ?
C16 N3 C12 C14 -47.2(3) . . . . ?
C16 N3 C12 C15 76.5(3) . . . . ?
C16 N4 C23 C24 76.6(3) . . . . ?
C16 N4 C23 C25 -45.5(3) . . . . ?
C16 N4 C23 C26 -164.7(2) . . . . ?
C16 C17 C18 C19 173.8(2) . . . . ?
C16 C17 C22 C21 -174.1(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C17 C22 C21 1.3(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
C23 N4 C16 N3 176.1(2) . . . . ?
C23 N4 C16 C17 2.7(4) . . . . ?
C27 C1 Si1 N1 -29.2(3) . . . . ?
C27 C1 Si1 P -110.2(2) . . . . ?
C27 C1 Si1 N2 44.5(2) . . . . ?
C27 C1 Si1 C9 152.22(19) . . . . ?
C27 C1 Si2 P 109.5(2) . . . . ?
C27 C1 Si2 N3 10.8(2) . . . . ?
C27 C1 Si2 N4 -58.6(2) . . . . ?
C27 C1 Si2 C6 -163.63(18) . . . . ?
C31 N1 Si1 C1 -78.0(2) . . . . ?
C31 N1 Si1 P -18.2(2) . . . . ?
C31 N1 Si1 N2 -172.6(2) . . . . ?
C31 N1 Si1 C9 100.8(2) . . . . ?
C31 N1 C35 N2 172.4(2) . . . . ?
C31 N1 C35 C36 -6.1(4) . . . . ?
C35 N1 Si1 C1 96.08(17) . . . . ?
C35 N1 Si1 P 155.85(13) . . . . ?
C35 N1 Si1 N2 1.51(13) . . . . ?
C35 N1 Si1 C9 -85.17(16) . . . . ?
C35 N1 C31 C32 147.1(2) . . . . ?
C35 N1 C31 C33 30.0(3) . . . . ?
C35 N1 C31 C34 -92.0(3) . . . . ?
C35 N2 C42 C43 -72.8(3) . . . . ?
C35 N2 C42 C44 169.3(2) . . . . ?
C35 N2 C42 C45 50.7(3) . . . . ?
C35 C36 C37 C38 -176.1(2) . . . . ?
C35 C36 C41 C40 175.9(2) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C36 C41 C40 -1.3(4) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C40 C41 C36 0.4(4) . . . . ?
C41 C36 C37 C38 1.1(4) . . . . ?
C42 N2 C35 N1 169.6(2) . . . . ?
C42 N2 C35 C36 -11.9(4) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C50 C51 C46 C47 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C51 0.0 . . . . ?
C46 C51 C50 C49 0.0 . . . . ?

_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_xf456b-tol
_database_code_depnum_ccdc_archive 'CCDC 2345641'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_xf456b-tol          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The innermost reflexes are effected by the beamstop settings
;
# end Validation Reply Form
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H69 N6 P Si2'
_chemical_formula_sum            'C45 H69 N6 P Si2'
_chemical_formula_weight         781.21
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5917(5)
_cell_length_b                   12.9028(6)
_cell_length_c                   18.5962(9)
_cell_angle_alpha                78.204(4)
_cell_angle_beta                 74.953(4)
_cell_angle_gamma                69.055(4)
_cell_volume                     2274.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    59401
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4160
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 3 0.1040
-7 -1 1 0.0690
0 1 -5 0.0480
0 -1 5 0.0440
0 2 1 0.0230
0 -2 -1 0.0740
5 4 3 0.0900
2 1 1 0.0990

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 669 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7312
_reflns_number_total             8474
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8474
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.040
_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)+(0.1492P)²+0.4705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C17A \\sim N2-C17B
 with sigma of 0.02
 C20A-C18A \\sim C19B-C18B
 with sigma of 0.04
 C17A-C20A \\sim C17B-C19B
 with sigma of 0.02
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.02
 C17A-C19A \\sim C17B-C20B
 with sigma of 0.02
 C20A-C19A \\sim C19B-C20B
 with sigma of 0.04
 C18A-C19A \\sim C18B-C20B
 with sigma of 0.04
 N2-C20A \\sim N2-C19B
 with sigma of 0.04
 N2-C18A \\sim N2-C18B
 with sigma of 0.04
 N2-C19A \\sim N2-C20B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C17B \\sim C18B \\sim C19B \\sim C20B \\sim C18A \\sim C19A \\sim C17A \\sim
C20A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
4. Others
 Sof(C17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19B)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(1)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C17A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C29(H29A,H29B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C18B(H18A,H18B,H18C), C19B(H19A,H19B,H19C),
 C20B(H20A,H20B,H20C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
;
_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
P P 0.62048(5) 0.40929(4) 0.65904(3) 0.02237(17) Uani 1 1 d . . . . .
Si1 Si 0.53228(5) 0.57387(4) 0.69104(3) 0.02206(18) Uani 1 1 d . . . . .
Si2 Si 0.73235(5) 0.32710(4) 0.80141(3) 0.02161(18) Uani 1 1 d . . . . .
N1 N 0.36477(18) 0.63216(14) 0.66247(10) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.53130(18) 0.70011(14) 0.61856(10) 0.0255(4) Uani 1 1 d D . . . .
N3 N 0.52140(18) 0.62618(14) 0.77168(10) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.86438(18) 0.31335(15) 0.84873(10) 0.0285(4) Uani 1 1 d . . . . .
N5 N 0.60995(17) 0.26131(14) 0.84799(9) 0.0227(4) Uani 1 1 d . . . . .
N6 N 0.78280(18) 0.09444(14) 0.83046(10) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.7776(2) 0.31492(16) 0.69807(11) 0.0227(4) Uani 1 1 d . . . . .
H1 H 0.779953 0.237568 0.695550 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9197(2) 0.32134(19) 0.65008(12) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.9454(3) 0.4271(3) 0.65723(19) 0.0566(8) Uani 1 1 d . . . . .
H3A H 0.867758 0.492568 0.645264 0.085 Uiso 1 1 calc R U . . .
H3B H 1.030680 0.431908 0.622317 0.085 Uiso 1 1 calc R U . . .
H3C H 0.954295 0.425035 0.708698 0.085 Uiso 1 1 calc R U . . .
C4 C 0.9265(2) 0.3174(2) 0.56707(13) 0.0355(5) Uani 1 1 d . . . . .
H4A H 0.904762 0.251706 0.562385 0.053 Uiso 1 1 calc R U . . .
H4B H 1.019695 0.312752 0.538253 0.053 Uiso 1 1 calc R U . . .
H4C H 0.859577 0.385313 0.547647 0.053 Uiso 1 1 calc R U . . .
C5 C 1.0350(2) 0.2189(3) 0.67540(14) 0.0438(6) Uani 1 1 d . . . . .
H5A H 1.035353 0.219715 0.727934 0.066 Uiso 1 1 calc R U . . .
H5B H 1.124282 0.220972 0.643997 0.066 Uiso 1 1 calc R U . . .
H5C H 1.019172 0.150617 0.670448 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2519(2) 0.58730(18) 0.66362(13) 0.0301(5) Uani 1 1 d . . . . .
C7 C 0.2401(2) 0.5085(2) 0.73689(14) 0.0356(5) Uani 1 1 d . . . . .
H7A H 0.167628 0.476201 0.740252 0.053 Uiso 1 1 calc R U . . .
H7B H 0.216698 0.550462 0.779530 0.053 Uiso 1 1 calc R U . . .
H7C H 0.328408 0.448468 0.737820 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1131(2) 0.6812(2) 0.66402(18) 0.0449(6) Uani 1 1 d . . . . .
H8A H 0.115865 0.728178 0.615421 0.067 Uiso 1 1 calc R U . . .
H8B H 0.095759 0.726802 0.703888 0.067 Uiso 1 1 calc R U . . .
H8C H 0.039057 0.648502 0.673012 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2905(2) 0.5236(2) 0.59613(14) 0.0357(5) Uani 1 1 d . . . . .
H9A H 0.380234 0.465191 0.596276 0.054 Uiso 1 1 calc R U . . .
H9B H 0.295911 0.575547 0.549784 0.054 Uiso 1 1 calc R U . . .
H9C H 0.220072 0.489347 0.599018 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4051(2) 0.71110(17) 0.61222(12) 0.0255(4) Uani 1 1 d . . . . .
C11 C 0.3241(2) 0.79766(18) 0.56074(12) 0.0269(5) Uani 1 1 d . . . . .
C12 C 0.3473(2) 0.78351(18) 0.48579(12) 0.0270(5) Uani 1 1 d . . . . .
H12 H 0.410632 0.716208 0.467758 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2767(2) 0.86901(19) 0.43733(12) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.292858 0.860380 0.385870 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1838(2) 0.96581(19) 0.46371(13) 0.0306(5) Uani 1 1 d . . . . .
H14 H 0.136141 1.023725 0.430319 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1592(2) 0.97958(18) 0.53879(13) 0.0316(5) Uani 1 1 d . . . . .
H15 H 0.094994 1.046657 0.556744 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2288(2) 0.89496(19) 0.58735(13) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.211276 0.903475 0.638923 0.039 Uiso 1 1 calc R U . . .
C17B C 0.6101(12) 0.7770(10) 0.5855(7) 0.031(3) Uani 0.423(15) 1 d D U P A 2
C18B C 0.7120(12) 0.7521(9) 0.6369(7) 0.037(2) Uani 0.423(15) 1 d D U P A 2
H18A H 0.661244 0.774626 0.686382 0.056 Uiso 0.423(15) 1 calc R U P A 2
H18B H 0.777007 0.793883 0.615112 0.056 Uiso 0.423(15) 1 calc R U P A 2
H18C H 0.762989 0.671797 0.642180 0.056 Uiso 0.423(15) 1 calc R U P A 2
C19B C 0.6858(12) 0.7437(13) 0.5077(6) 0.047(2) Uani 0.423(15) 1 d D U P A 2
H19A H 0.743646 0.664995 0.512393 0.071 Uiso 0.423(15) 1 calc R U P A 2
H19B H 0.743997 0.790577 0.483570 0.071 Uiso 0.423(15) 1 calc R U P A 2
H19C H 0.618304 0.754007 0.477289 0.071 Uiso 0.423(15) 1 calc R U P A 2
C20B C 0.5247(8) 0.8999(6) 0.5835(8) 0.038(2) Uani 0.423(15) 1 d D U P A 2
H20A H 0.467443 0.919637 0.545774 0.057 Uiso 0.423(15) 1 calc R U P A 2
H20B H 0.586193 0.945295 0.570432 0.057 Uiso 0.423(15) 1 calc R U P A 2
H20C H 0.465101 0.914017 0.632862 0.057 Uiso 0.423(15) 1 calc R U P A 2
C21 C 0.4146(2) 0.73180(18) 0.79135(12) 0.0295(5) Uani 1 1 d . . . . .
H21A H 0.355053 0.759944 0.753759 0.035 Uiso 1 1 calc R U . . .
H21B H 0.459492 0.788008 0.789451 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3258(2) 0.7188(2) 0.86873(13) 0.0340(5) Uani 1 1 d . . . . .
H22A H 0.277862 0.665739 0.870248 0.051 Uiso 1 1 calc R U . . .
H22B H 0.257690 0.791508 0.879814 0.051 Uiso 1 1 calc R U . . .
H22C H 0.384267 0.690817 0.906170 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6342(2) 0.58460(17) 0.80933(11) 0.0242(4) Uani 1 1 d . . . . .
C24 C 0.6796(2) 0.65519(18) 0.83822(12) 0.0300(5) Uani 1 1 d . . . . .
H24 H 0.632213 0.733403 0.834536 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7934(2) 0.6103(2) 0.87200(13) 0.0342(5) Uani 1 1 d . . . . .
H25 H 0.821941 0.659555 0.890945 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8679(2) 0.4964(2) 0.87942(13) 0.0319(5) Uani 1 1 d . . . . .
H26 H 0.945920 0.467126 0.902372 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8212(2) 0.42874(18) 0.85138(12) 0.0278(5) Uani 1 1 d . . . . .
C28 C 0.7044(2) 0.47173(17) 0.81730(11) 0.0237(4) Uani 1 1 d . . . . .
C29 C 0.9811(2) 0.2338(2) 0.87821(13) 0.0326(5) Uani 1 1 d . . . . .
H29A H 1.057937 0.265341 0.864819 0.039 Uiso 1 1 calc R U . . .
H29B H 1.012693 0.164557 0.854232 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9478(3) 0.2044(3) 0.96283(16) 0.0567(8) Uani 1 1 d . . . . .
H30A H 0.873955 0.170727 0.976401 0.085 Uiso 1 1 calc R U . . .
H30B H 0.917623 0.272401 0.987018 0.085 Uiso 1 1 calc R U . . .
H30C H 1.030438 0.151119 0.979674 0.085 Uiso 1 1 calc R U . . .
C31 C 0.4980(2) 0.29211(18) 0.91672(12) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.4950(3) 0.39965(19) 0.94035(13) 0.0357(5) Uani 1 1 d . . . . .
H32A H 0.470055 0.461820 0.900882 0.054 Uiso 1 1 calc R U . . .
H32B H 0.586373 0.390823 0.948289 0.054 Uiso 1 1 calc R U . . .
H32C H 0.426585 0.415339 0.987056 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3534(2) 0.3107(2) 0.90373(14) 0.0366(5) Uani 1 1 d . . . . .
H33A H 0.283754 0.337671 0.947963 0.055 Uiso 1 1 calc R U . . .
H33B H 0.348194 0.239934 0.895216 0.055 Uiso 1 1 calc R U . . .
H33C H 0.336117 0.366198 0.859744 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5303(3) 0.19879(19) 0.98155(12) 0.0322(5) Uani 1 1 d . . . . .
H34A H 0.621435 0.188661 0.990473 0.048 Uiso 1 1 calc R U . . .
H34B H 0.530025 0.128941 0.968650 0.048 Uiso 1 1 calc R U . . .
H34C H 0.460147 0.219057 1.027007 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8558(2) -0.02114(18) 0.81096(14) 0.0326(5) Uani 1 1 d . . . . .
C36 C 1.0092(2) -0.0403(2) 0.80580(15) 0.0394(6) Uani 1 1 d . . . . .
H36A H 1.023010 -0.032442 0.854265 0.059 Uiso 1 1 calc R U . . .
H36B H 1.038921 0.014980 0.767017 0.059 Uiso 1 1 calc R U . . .
H36C H 1.063739 -0.115722 0.792819 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8147(3) -0.1066(2) 0.87421(19) 0.0525(8) Uani 1 1 d . . . . .
H37A H 0.888717 -0.178773 0.871792 0.079 Uiso 1 1 calc R U . . .
H37B H 0.729537 -0.115214 0.868690 0.079 Uiso 1 1 calc R U . . .
H37C H 0.799482 -0.080693 0.922697 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8376(3) -0.0364(2) 0.73502(18) 0.0547(8) Uani 1 1 d . . . . .
H38A H 0.862802 0.021027 0.696381 0.082 Uiso 1 1 calc R U . . .
H38B H 0.741003 -0.029203 0.738303 0.082 Uiso 1 1 calc R U . . .
H38C H 0.897224 -0.110635 0.721850 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6542(2) 0.14829(17) 0.83441(11) 0.0246(4) Uani 1 1 d . . . . .
C40 C 0.5454(2) 0.11135(17) 0.81846(12) 0.0258(4) Uani 1 1 d . . . . .
C41 C 0.4926(2) 0.02984(18) 0.86363(13) 0.0310(5) Uani 1 1 d . . . . .
H41 H 0.527385 -0.008137 0.907410 0.037 Uiso 1 1 calc R U . . .
C42 C 0.3898(2) 0.00359(19) 0.84537(14) 0.0360(5) Uani 1 1 d . . . . .
H42 H 0.353315 -0.051125 0.877109 0.043 Uiso 1 1 calc R U . . .
C43 C 0.3400(2) 0.0571(2) 0.78081(15) 0.0372(6) Uani 1 1 d . . . . .
H43 H 0.271665 0.037311 0.767417 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3901(2) 0.1390(2) 0.73615(13) 0.0341(5) Uani 1 1 d . . . . .
H44 H 0.355578 0.176087 0.692160 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4905(2) 0.16747(18) 0.75505(12) 0.0280(5) Uani 1 1 d . . . . .
H45 H 0.522307 0.225570 0.724765 0.034 Uiso 1 1 calc R U . . .
C18A C 0.7560(8) 0.7199(7) 0.6136(5) 0.0361(16) Uani 0.577(15) 1 d D U P A 1
H18D H 0.737072 0.707164 0.668561 0.054 Uiso 0.577(15) 1 calc R U P A 1
H18E H 0.812551 0.769439 0.596009 0.054 Uiso 0.577(15) 1 calc R U P A 1
H18F H 0.805780 0.648291 0.593594 0.054 Uiso 0.577(15) 1 calc R U P A 1
C19A C 0.5476(8) 0.8895(6) 0.6144(5) 0.0391(16) Uani 0.577(15) 1 d D U P A 1
H19D H 0.458860 0.924464 0.598514 0.059 Uiso 0.577(15) 1 calc R U P A 1
H19E H 0.606064 0.937022 0.593205 0.059 Uiso 0.577(15) 1 calc R U P A 1
H19F H 0.531812 0.880614 0.669302 0.059 Uiso 0.577(15) 1 calc R U P A 1
C17A C 0.6197(9) 0.7742(6) 0.5865(5) 0.0254(19) Uani 0.577(15) 1 d D U P A 1
C20A C 0.6530(8) 0.7902(7) 0.5004(4) 0.0315(14) Uani 0.577(15) 1 d D U P A 1
H20D H 0.692388 0.716901 0.482046 0.047 Uiso 0.577(15) 1 calc R U P A 1
H20E H 0.719792 0.830972 0.482404 0.047 Uiso 0.577(15) 1 calc R U P A 1
H20F H 0.568195 0.832817 0.481784 0.047 Uiso 0.577(15) 1 calc R U P A 1


_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
P Si1 2.1322(8) . ?
P C1 1.897(2) . ?
Si1 N1 1.8352(17) . ?
Si1 N2 1.8888(18) . ?
Si1 N3 1.7279(18) . ?
Si2 N4 1.7774(17) . ?
Si2 N5 1.7478(17) . ?
Si2 C1 1.881(2) . ?
Si2 C28 1.855(2) . ?
N1 C6 1.497(3) . ?
N1 C10 1.345(3) . ?
N2 C10 1.326(3) . ?
N2 C17B 1.461(11) . ?
N2 C17A 1.505(7) . ?
N3 C21 1.469(3) . ?
N3 C23 1.424(3) . ?
N4 C27 1.400(3) . ?
N4 C29 1.448(3) . ?
N5 C31 1.511(3) . ?
N5 C39 1.418(3) . ?
N6 C35 1.485(3) . ?
N6 C39 1.279(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.558(3) . ?
C2 C3 1.521(4) . ?
C2 C4 1.537(3) . ?
C2 C5 1.533(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.530(3) . ?
C6 C8 1.534(3) . ?
C6 C9 1.527(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.485(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17B C18B 1.531(11) . ?
C17B C19B 1.525(12) . ?
C17B C20B 1.517(11) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.413(3) . ?
C23 C28 1.375(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 C28 1.419(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(3) . ?
C31 C33 1.538(3) . ?
C31 C34 1.532(3) . ?
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 . ?
C35 C36 1.534(3) . ?
C35 C37 1.528(4) . ?
C35 C38 1.533(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.506(3) . ?
C40 C41 1.393(3) . ?
C40 C45 1.400(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(3) . ?
C45 H45 0.9500 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A C17A 1.529(9) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C17A 1.538(8) . ?
C17A C20A 1.534(8) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 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
C1 P Si1 116.28(7) . . ?
N1 Si1 P 105.65(6) . . ?
N1 Si1 N2 70.42(8) . . ?
N2 Si1 P 120.65(6) . . ?
N3 Si1 P 132.14(6) . . ?
N3 Si1 N1 109.55(9) . . ?
N3 Si1 N2 101.32(8) . . ?
N4 Si2 C1 119.53(9) . . ?
N4 Si2 C28 75.40(9) . . ?
N5 Si2 N4 116.96(9) . . ?
N5 Si2 C1 110.76(9) . . ?
N5 Si2 C28 119.70(9) . . ?
C28 Si2 C1 110.54(9) . . ?
C6 N1 Si1 134.96(14) . . ?
C10 N1 Si1 92.09(13) . . ?
C10 N1 C6 127.92(17) . . ?
C10 N2 Si1 90.34(13) . . ?
C10 N2 C17B 127.8(5) . . ?
C10 N2 C17A 131.3(4) . . ?
C17B N2 Si1 141.1(5) . . ?
C17A N2 Si1 137.8(4) . . ?
C21 N3 Si1 120.47(14) . . ?
C23 N3 Si1 120.17(14) . . ?
C23 N3 C21 117.46(17) . . ?
C27 N4 Si2 92.14(12) . . ?
C27 N4 C29 123.99(18) . . ?
C29 N4 Si2 143.86(16) . . ?
C31 N5 Si2 128.26(14) . . ?
C39 N5 Si2 111.83(13) . . ?
C39 N5 C31 116.07(16) . . ?
C39 N6 C35 126.45(18) . . ?
P C1 H1 104.2 . . ?
Si2 C1 P 106.15(10) . . ?
Si2 C1 H1 104.2 . . ?
C2 C1 P 115.71(14) . . ?
C2 C1 Si2 120.50(14) . . ?
C2 C1 H1 104.2 . . ?
C3 C2 C1 112.02(19) . . ?
C3 C2 C4 109.0(2) . . ?
C3 C2 C5 109.3(2) . . ?
C4 C2 C1 110.06(17) . . ?
C5 C2 C1 109.15(18) . . ?
C5 C2 C4 107.18(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 106.17(17) . . ?
N1 C6 C8 111.37(18) . . ?
N1 C6 C9 109.50(18) . . ?
C7 C6 C8 108.4(2) . . ?
C9 C6 C7 110.57(19) . . ?
C9 C6 C8 110.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 127.39(19) . . ?
N2 C10 N1 107.02(18) . . ?
N2 C10 C11 125.55(19) . . ?
C12 C11 C10 120.29(19) . . ?
C16 C11 C10 119.47(19) . . ?
C16 C11 C12 120.19(19) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
N2 C17B C18B 104.3(8) . . ?
N2 C17B C19B 105.8(9) . . ?
N2 C17B C20B 114.6(8) . . ?
C19B C17B C18B 110.9(9) . . ?
C20B C17B C18B 108.3(8) . . ?
C20B C17B C19B 112.7(9) . . ?
C17B C18B H18A 109.5 . . ?
C17B C18B H18B 109.5 . . ?
C17B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C17B C19B H19A 109.5 . . ?
C17B C19B H19B 109.5 . . ?
C17B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C17B C20B H20A 109.5 . . ?
C17B C20B H20B 109.5 . . ?
C17B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
N3 C21 C22 112.41(18) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 122.60(19) . . ?
C28 C23 N3 119.54(18) . . ?
C28 C23 C24 117.85(19) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.1(2) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 H26 122.0 . . ?
C27 C26 C25 115.96(19) . . ?
C27 C26 H26 122.0 . . ?
N4 C27 C28 104.08(17) . . ?
C26 C27 N4 133.56(19) . . ?
C26 C27 C28 122.4(2) . . ?
C23 C28 Si2 150.92(16) . . ?
C23 C28 C27 120.66(19) . . ?
C27 C28 Si2 88.36(14) . . ?
N4 C29 H29A 109.0 . . ?
N4 C29 H29B 109.0 . . ?
N4 C29 C30 113.0(2) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 110.57(17) . . ?
N5 C31 C33 112.60(17) . . ?
N5 C31 C34 108.67(17) . . ?
C32 C31 C33 107.54(19) . . ?
C32 C31 C34 107.55(18) . . ?
C34 C31 C33 109.79(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 105.27(18) . . ?
N6 C35 C37 110.9(2) . . ?
N6 C35 C38 112.86(18) . . ?
C37 C35 C36 106.86(19) . . ?
C37 C35 C38 112.1(2) . . ?
C38 C35 C36 108.4(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C40 115.02(17) . . ?
N6 C39 N5 116.28(18) . . ?
N6 C39 C40 128.36(19) . . ?
C41 C40 C39 124.86(19) . . ?
C41 C40 C45 118.5(2) . . ?
C45 C40 C39 116.62(18) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.5(2) . . ?
C44 C45 H45 119.7 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
N2 C17A C18A 108.3(6) . . ?
N2 C17A C19A 110.2(6) . . ?
N2 C17A C20A 112.7(6) . . ?
C18A C17A C19A 108.6(6) . . ?
C18A C17A C20A 108.1(6) . . ?
C20A C17A C19A 108.9(6) . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
P Si1 N1 C6 39.7(2) . . . . ?
P Si1 N1 C10 -115.20(12) . . . . ?
P Si1 N2 C10 94.65(12) . . . . ?
P Si1 N2 C17B -95.4(8) . . . . ?
P Si1 N2 C17A -94.0(5) . . . . ?
P Si1 N3 C21 -157.60(13) . . . . ?
P Si1 N3 C23 38.51(19) . . . . ?
P C1 C2 C3 75.4(2) . . . . ?
P C1 C2 C4 -46.1(2) . . . . ?
P C1 C2 C5 -163.49(16) . . . . ?
Si1 P C1 Si2 47.90(11) . . . . ?
Si1 P C1 C2 -88.64(16) . . . . ?
Si1 N1 C6 C7 38.3(3) . . . . ?
Si1 N1 C6 C8 156.08(19) . . . . ?
Si1 N1 C6 C9 -81.1(2) . . . . ?
Si1 N1 C10 N2 -3.27(17) . . . . ?
Si1 N1 C10 C11 178.7(2) . . . . ?
Si1 N2 C10 N1 3.17(16) . . . . ?
Si1 N2 C10 C11 -178.79(19) . . . . ?
Si1 N2 C17B C18B -11.7(13) . . . . ?
Si1 N2 C17B C19B 105.3(10) . . . . ?
Si1 N2 C17B C20B -129.9(8) . . . . ?
Si1 N2 C17A C18A 10.7(9) . . . . ?
Si1 N2 C17A C19A -108.0(6) . . . . ?
Si1 N2 C17A C20A 130.1(6) . . . . ?
Si1 N3 C21 C22 123.94(18) . . . . ?
Si1 N3 C23 C24 137.30(18) . . . . ?
Si1 N3 C23 C28 -41.6(3) . . . . ?
Si2 N4 C27 C26 -179.6(2) . . . . ?
Si2 N4 C27 C28 1.52(17) . . . . ?
Si2 N4 C29 C30 -102.0(3) . . . . ?
Si2 N5 C31 C32 4.3(3) . . . . ?
Si2 N5 C31 C33 124.64(18) . . . . ?
Si2 N5 C31 C34 -113.50(18) . . . . ?
Si2 N5 C39 N6 37.4(2) . . . . ?
Si2 N5 C39 C40 -136.44(15) . . . . ?
Si2 C1 C2 C3 -54.6(3) . . . . ?
Si2 C1 C2 C4 -176.06(15) . . . . ?
Si2 C1 C2 C5 66.6(2) . . . . ?
N1 Si1 N2 C10 -2.36(12) . . . . ?
N1 Si1 N2 C17B 167.6(8) . . . . ?
N1 Si1 N2 C17A 169.0(5) . . . . ?
N1 Si1 N3 C21 -22.56(18) . . . . ?
N1 Si1 N3 C23 173.54(14) . . . . ?
N1 C10 C11 C12 -100.8(3) . . . . ?
N1 C10 C11 C16 81.7(3) . . . . ?
N2 Si1 N1 C6 157.2(2) . . . . ?
N2 Si1 N1 C10 2.33(12) . . . . ?
N2 Si1 N3 C21 50.48(17) . . . . ?
N2 Si1 N3 C23 -113.41(16) . . . . ?
N2 C10 C11 C12 81.5(3) . . . . ?
N2 C10 C11 C16 -95.9(3) . . . . ?
N3 Si1 N1 C6 -107.3(2) . . . . ?
N3 Si1 N1 C10 97.76(14) . . . . ?
N3 Si1 N2 C10 -109.28(13) . . . . ?
N3 Si1 N2 C17B 60.6(8) . . . . ?
N3 Si1 N2 C17A 62.1(5) . . . . ?
N3 C23 C24 C25 -177.6(2) . . . . ?
N3 C23 C28 Si2 1.1(4) . . . . ?
N3 C23 C28 C27 176.98(19) . . . . ?
N4 Si2 N5 C31 70.06(19) . . . . ?
N4 Si2 N5 C39 -86.71(15) . . . . ?
N4 Si2 C1 P -148.59(9) . . . . ?
N4 Si2 C1 C2 -14.6(2) . . . . ?
N4 Si2 C28 C23 177.6(4) . . . . ?
N4 Si2 C28 C27 1.15(13) . . . . ?
N4 C27 C28 Si2 -1.46(16) . . . . ?
N4 C27 C28 C23 -179.45(19) . . . . ?
N5 Si2 N4 C27 -117.39(13) . . . . ?
N5 Si2 N4 C29 63.8(3) . . . . ?
N5 Si2 C1 P 70.88(11) . . . . ?
N5 Si2 C1 C2 -155.10(15) . . . . ?
N5 Si2 C28 C23 -69.4(4) . . . . ?
N5 Si2 C28 C27 114.15(13) . . . . ?
N5 C39 C40 C41 -115.8(2) . . . . ?
N5 C39 C40 C45 61.3(3) . . . . ?
N6 C39 C40 C41 71.2(3) . . . . ?
N6 C39 C40 C45 -111.7(2) . . . . ?
C1 Si2 N4 C27 104.44(14) . . . . ?
C1 Si2 N4 C29 -74.4(3) . . . . ?
C1 Si2 N5 C31 -148.30(16) . . . . ?
C1 Si2 N5 C39 54.93(15) . . . . ?
C1 Si2 C28 C23 61.1(4) . . . . ?
C1 Si2 C28 C27 -115.35(13) . . . . ?
C6 N1 C10 N2 -160.90(19) . . . . ?
C6 N1 C10 C11 21.1(3) . . . . ?
C10 N1 C6 C7 -174.3(2) . . . . ?
C10 N1 C6 C8 -56.4(3) . . . . ?
C10 N1 C6 C9 66.4(3) . . . . ?
C10 N2 C17B C18B 155.5(6) . . . . ?
C10 N2 C17B C19B -87.5(10) . . . . ?
C10 N2 C17B C20B 37.3(12) . . . . ?
C10 N2 C17A C18A 179.2(5) . . . . ?
C10 N2 C17A C19A 60.5(8) . . . . ?
C10 N2 C17A C20A -61.3(8) . . . . ?
C10 C11 C12 C13 -175.74(19) . . . . ?
C10 C11 C16 C15 175.7(2) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C11 C16 C15 -1.8(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C16 C11 C12 C13 1.7(3) . . . . ?
C17B N2 C10 N1 -168.8(6) . . . . ?
C17B N2 C10 C11 9.2(7) . . . . ?
C21 N3 C23 C24 -27.1(3) . . . . ?
C21 N3 C23 C28 154.04(19) . . . . ?
C23 N3 C21 C22 -71.7(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C23 C28 Si2 -177.8(3) . . . . ?
C24 C23 C28 C27 -2.0(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 N4 -179.0(2) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 Si2 179.5(2) . . . . ?
C26 C27 C28 C23 1.5(3) . . . . ?
C27 N4 C29 C30 79.4(3) . . . . ?
C28 Si2 N4 C27 -1.17(13) . . . . ?
C28 Si2 N4 C29 -180.0(3) . . . . ?
C28 Si2 N5 C31 -17.9(2) . . . . ?
C28 Si2 N5 C39 -174.67(12) . . . . ?
C28 Si2 C1 P -64.17(11) . . . . ?
C28 Si2 C1 C2 69.84(18) . . . . ?
C28 C23 C24 C25 1.3(3) . . . . ?
C29 N4 C27 C26 -0.4(4) . . . . ?
C29 N4 C27 C28 -179.33(19) . . . . ?
C31 N5 C39 N6 -122.4(2) . . . . ?
C31 N5 C39 C40 63.7(2) . . . . ?
C35 N6 C39 N5 -174.88(18) . . . . ?
C35 N6 C39 C40 -2.0(3) . . . . ?
C39 N5 C31 C32 160.26(17) . . . . ?
C39 N5 C31 C33 -79.4(2) . . . . ?
C39 N5 C31 C34 42.4(2) . . . . ?
C39 N6 C35 C36 173.9(2) . . . . ?
C39 N6 C35 C37 -70.8(3) . . . . ?
C39 N6 C35 C38 55.9(3) . . . . ?
C39 C40 C41 C42 178.2(2) . . . . ?
C39 C40 C45 C44 180.0(2) . . . . ?
C40 C41 C42 C43 1.2(4) . . . . ?
C41 C40 C45 C44 -2.7(3) . . . . ?
C41 C42 C43 C44 -2.1(4) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C40 1.9(3) . . . . ?
C45 C40 C41 C42 1.2(3) . . . . ?
C17A N2 C10 N1 -169.1(5) . . . . ?
C17A N2 C10 C11 8.9(6) . . . . ?

_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_xf487a
_database_code_depnum_ccdc_archive 'CCDC 2345643'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_xf487a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: The innermost reflexes are effected by the beamstop settings

;
# end Validation Reply Form
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================_chemical_name_common              ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H73 Cl Ga Ge N4 P, 1.5(C6 D6)'
_chemical_formula_sum            'C58 H73 Cl D9 Ga Ge N4 P'
_chemical_formula_weight         1053.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.9880(12)
_cell_length_b                   12.9413(2)
_cell_length_c                   20.6901(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.909(2)
_cell_angle_gamma                90
_cell_volume                     11342.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    67320
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2433
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.971
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 703 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8170
_reflns_number_total             11118
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         11118
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+37.2963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1389
_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
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C4 \\sim C2A-C3A
 with sigma of 0.02
 C2-C5 \\sim C2A-C4A
 with sigma of 0.02
 C2-C3 \\sim C2A-C5A
 with sigma of 0.02
 C1-C4 \\sim C1-C3A
 with sigma of 0.04
 C1-C5 \\sim C1-C4A
 with sigma of 0.04
 C1-C3 \\sim C1-C5A
 with sigma of 0.04
 C4-C5 \\sim C3A-C4A
 with sigma of 0.04
 C4-C3 \\sim C3A-C5A
 with sigma of 0.04
 C5-C3 \\sim C4A-C5A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C5 \\sim C5A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C44(H44), C47(H47)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C23(H23), C24(H24),
 C25(H25), C34(H34), C40(H40), C41(H41), C42(H42), C50(D50), C51(D51), C52(D52),
  C53(D53), C54(D54), C55(D55), C56(D56), C57(D57), C58(D58)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC),
 C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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
C1 C 0.58139(9) 0.2971(3) 0.2201(2) 0.0274(8) Uani 1 1 d D . . . .
C2 C 0.54711(17) 0.2702(7) 0.1748(5) 0.0352(18) Uani 0.737(14) 1 d D U P A 1
C2A C 0.5468(4) 0.262(2) 0.1848(11) 0.034(4) Uani 0.263(14) 1 d D U P A 2
C3 C 0.53870(17) 0.1607(6) 0.1877(5) 0.056(2) Uani 0.737(14) 1 d D U P A 1
H3A H 0.551713 0.111530 0.174715 0.083 Uiso 0.737(14) 1 calc R U P A 1
H3B H 0.516352 0.147723 0.159250 0.083 Uiso 0.737(14) 1 calc R U P A 1
H3C H 0.542630 0.152247 0.237485 0.083 Uiso 0.737(14) 1 calc R U P A 1
C3A C 0.5358(4) 0.1821(14) 0.2269(12) 0.041(5) Uani 0.263(14) 1 d D U P A 2
H3AA H 0.547659 0.117730 0.231817 0.062 Uiso 0.263(14) 1 calc R U P A 2
H3AB H 0.513176 0.168243 0.201887 0.062 Uiso 0.263(14) 1 calc R U P A 2
H3AC H 0.539542 0.209962 0.273564 0.062 Uiso 0.263(14) 1 calc R U P A 2
C4 C 0.5242(3) 0.3465(10) 0.1875(8) 0.047(3) Uani 0.737(14) 1 d D U P A 1
H4A H 0.526246 0.341155 0.236306 0.070 Uiso 0.737(14) 1 calc R U P A 1
H4B H 0.502503 0.329797 0.156020 0.070 Uiso 0.737(14) 1 calc R U P A 1
H4C H 0.529271 0.417046 0.178170 0.070 Uiso 0.737(14) 1 calc R U P A 1
C4A C 0.5264(8) 0.359(2) 0.173(2) 0.037(6) Uani 0.263(14) 1 d D U P A 2
H4AA H 0.526039 0.381952 0.217862 0.056 Uiso 0.263(14) 1 calc R U P A 2
H4AB H 0.504817 0.343206 0.140276 0.056 Uiso 0.263(14) 1 calc R U P A 2
H4AC H 0.535160 0.413820 0.153389 0.056 Uiso 0.263(14) 1 calc R U P A 2
C5 C 0.54251(17) 0.2789(8) 0.0975(4) 0.052(2) Uani 0.737(14) 1 d D U P A 1
H5A H 0.546867 0.349894 0.087485 0.078 Uiso 0.737(14) 1 calc R U P A 1
H5B H 0.520702 0.260802 0.067610 0.078 Uiso 0.737(14) 1 calc R U P A 1
H5C H 0.557016 0.231493 0.088122 0.078 Uiso 0.737(14) 1 calc R U P A 1
C5A C 0.5424(5) 0.217(2) 0.1141(11) 0.051(5) Uani 0.263(14) 1 d D U P A 2
H5AA H 0.552583 0.261797 0.090990 0.076 Uiso 0.263(14) 1 calc R U P A 2
H5AB H 0.519774 0.211876 0.084864 0.076 Uiso 0.263(14) 1 calc R U P A 2
H5AC H 0.551893 0.148056 0.120714 0.076 Uiso 0.263(14) 1 calc R U P A 2
C6 C 0.57391(11) 0.5801(4) 0.0949(2) 0.0419(11) Uani 1 1 d . . . . .
C7 C 0.58997(17) 0.4965(6) 0.0681(3) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.610351 0.478598 0.105130 0.125 Uiso 1 1 calc R U . . .
H7B H 0.593318 0.522363 0.027011 0.125 Uiso 1 1 calc R U . . .
H7C H 0.576507 0.434931 0.054979 0.125 Uiso 1 1 calc R U . . .
C8 C 0.54012(12) 0.5945(4) 0.0437(2) 0.0491(12) Uani 1 1 d . . . . .
H8A H 0.528122 0.531244 0.041920 0.074 Uiso 1 1 calc R U . . .
H8B H 0.539754 0.609341 -0.003056 0.074 Uiso 1 1 calc R U . . .
H8C H 0.530610 0.652272 0.059111 0.074 Uiso 1 1 calc R U . . .
C9 C 0.59236(12) 0.6810(5) 0.1036(3) 0.0652(18) Uani 1 1 d . . . . .
H9A H 0.581448 0.736271 0.117578 0.098 Uiso 1 1 calc R U . . .
H9B H 0.593807 0.699286 0.058937 0.098 Uiso 1 1 calc R U . . .
H9C H 0.613637 0.672183 0.139710 0.098 Uiso 1 1 calc R U . . .
C10 C 0.57027(9) 0.5871(3) 0.2141(2) 0.0251(8) Uani 1 1 d . . . . .
C11 C 0.55600(9) 0.6913(3) 0.2092(2) 0.0295(9) Uani 1 1 d . . . . .
C12 C 0.52351(10) 0.7033(3) 0.1761(2) 0.0373(10) Uani 1 1 d . . . . .
H12 H 0.510619 0.644758 0.156386 0.045 Uiso 1 1 calc R U . . .
C13 C 0.50974(12) 0.7992(4) 0.1715(3) 0.0491(12) Uani 1 1 d . . . . .
H13 H 0.487478 0.806492 0.148865 0.059 Uiso 1 1 calc R U . . .
C14 C 0.52849(13) 0.8854(4) 0.1999(3) 0.0565(14) Uani 1 1 d . . . . .
H14 H 0.519121 0.951636 0.196630 0.068 Uiso 1 1 calc R U . . .
C15 C 0.56067(13) 0.8739(4) 0.2328(3) 0.0548(14) Uani 1 1 d . . . . .
H15 H 0.573521 0.932562 0.252167 0.066 Uiso 1 1 calc R U . . .
C16 C 0.57458(11) 0.7773(3) 0.2379(3) 0.0421(11) Uani 1 1 d . . . . .
H16 H 0.596817 0.770046 0.261116 0.051 Uiso 1 1 calc R U . . .
C17 C 0.57877(10) 0.5404(3) 0.3403(2) 0.0296(9) Uani 1 1 d . . . . .
C18 C 0.54625(11) 0.5773(4) 0.3340(2) 0.0404(11) Uani 1 1 d . . . . .
H18A H 0.542711 0.647899 0.315421 0.061 Uiso 1 1 calc R U . . .
H18B H 0.545147 0.576093 0.380303 0.061 Uiso 1 1 calc R U . . .
H18C H 0.530016 0.531491 0.302060 0.061 Uiso 1 1 calc R U . . .
C19 C 0.60426(11) 0.6147(4) 0.3861(2) 0.0416(11) Uani 1 1 d . . . . .
H19A H 0.624966 0.590842 0.388998 0.062 Uiso 1 1 calc R U . . .
H19B H 0.604060 0.616887 0.433240 0.062 Uiso 1 1 calc R U . . .
H19C H 0.600130 0.683962 0.365360 0.062 Uiso 1 1 calc R U . . .
C20 C 0.58485(11) 0.4337(3) 0.3740(2) 0.0346(10) Uani 1 1 d . . . . .
H20A H 0.568359 0.385917 0.345201 0.052 Uiso 1 1 calc R U . . .
H20B H 0.584605 0.437894 0.421059 0.052 Uiso 1 1 calc R U . . .
H20C H 0.605496 0.408606 0.377348 0.052 Uiso 1 1 calc R U . . .
C21 C 0.66929(8) 0.0852(3) 0.38228(19) 0.0207(7) Uani 1 1 d . . . . .
C22 C 0.66295(9) 0.0025(3) 0.33516(19) 0.0244(8) Uani 1 1 d . . . . .
C23 C 0.65029(9) -0.0875(3) 0.3507(2) 0.0292(9) Uani 1 1 d . . . . .
H23 H 0.646607 -0.145414 0.320268 0.035 Uiso 1 1 calc R U . . .
C24 C 0.64303(10) -0.0943(3) 0.4088(2) 0.0310(9) Uani 1 1 d . . . . .
H24 H 0.634192 -0.156023 0.418169 0.037 Uiso 1 1 calc R U . . .
C25 C 0.64861(9) -0.0108(3) 0.4538(2) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.643206 -0.015596 0.493606 0.033 Uiso 1 1 calc R U . . .
C26 C 0.66200(8) 0.0802(3) 0.44202(19) 0.0237(8) Uani 1 1 d . . . . .
C27 C 0.66948(9) 0.0076(3) 0.2686(2) 0.0295(9) Uani 1 1 d . . . . .
H27 H 0.673167 0.081673 0.260228 0.035 Uiso 1 1 calc R U . . .
C28 C 0.64128(11) -0.0307(4) 0.2047(2) 0.0399(10) Uani 1 1 d . . . . .
H28A H 0.638685 -0.105267 0.208960 0.060 Uiso 1 1 calc R U . . .
H28B H 0.644986 -0.016764 0.161953 0.060 Uiso 1 1 calc R U . . .
H28C H 0.622123 0.005217 0.202193 0.060 Uiso 1 1 calc R U . . .
C29 C 0.69910(11) -0.0531(4) 0.2759(3) 0.0440(11) Uani 1 1 d . . . . .
H29A H 0.717571 -0.021677 0.312505 0.066 Uiso 1 1 calc R U . . .
H29B H 0.701788 -0.051902 0.231165 0.066 Uiso 1 1 calc R U . . .
H29C H 0.696938 -0.124820 0.288645 0.066 Uiso 1 1 calc R U . . .
C30 C 0.66740(9) 0.1698(3) 0.49238(18) 0.0255(8) Uani 1 1 d . . . . .
H30 H 0.680241 0.222952 0.480301 0.031 Uiso 1 1 calc R U . . .
C31 C 0.63595(10) 0.2192(3) 0.4843(2) 0.0328(9) Uani 1 1 d . . . . .
H31A H 0.624292 0.238720 0.435182 0.049 Uiso 1 1 calc R U . . .
H31B H 0.639955 0.280894 0.513991 0.049 Uiso 1 1 calc R U . . .
H31C H 0.623469 0.169644 0.498603 0.049 Uiso 1 1 calc R U . . .
C32 C 0.68561(10) 0.1369(3) 0.5687(2) 0.0331(9) Uani 1 1 d . . . . .
H32A H 0.672703 0.088857 0.582885 0.050 Uiso 1 1 calc R U . . .
H32B H 0.690483 0.197960 0.599044 0.050 Uiso 1 1 calc R U . . .
H32C H 0.705295 0.102723 0.572944 0.050 Uiso 1 1 calc R U . . .
C33 C 0.71461(9) 0.1820(3) 0.39004(19) 0.0227(8) Uani 1 1 d . . . . .
C34 C 0.73020(9) 0.2519(3) 0.36260(19) 0.0241(8) Uani 1 1 d . . . . .
H34 H 0.752419 0.256475 0.387361 0.029 Uiso 1 1 calc R U . . .
C35 C 0.71734(9) 0.3158(3) 0.30355(18) 0.0233(8) Uani 1 1 d . . . . .
C36 C 0.73507(9) 0.1083(3) 0.4452(2) 0.0295(9) Uani 1 1 d . . . . .
H36A H 0.730706 0.115767 0.487756 0.044 Uiso 1 1 calc R U . . .
H36B H 0.757338 0.123924 0.456177 0.044 Uiso 1 1 calc R U . . .
H36C H 0.730489 0.037321 0.427778 0.044 Uiso 1 1 calc R U . . .
C37 C 0.74043(9) 0.3562(3) 0.2741(2) 0.0286(9) Uani 1 1 d . . . . .
H37A H 0.731871 0.345515 0.223244 0.043 Uiso 1 1 calc R U . . .
H37B H 0.760506 0.319183 0.295710 0.043 Uiso 1 1 calc R U . . .
H37C H 0.743908 0.430164 0.284374 0.043 Uiso 1 1 calc R U . . .
C38 C 0.67809(9) 0.4000(3) 0.20870(19) 0.0266(8) Uani 1 1 d . . . . .
C39 C 0.68359(10) 0.5076(3) 0.2133(2) 0.0315(9) Uani 1 1 d . . . . .
C40 C 0.67961(11) 0.5604(4) 0.1516(2) 0.0425(11) Uani 1 1 d . . . . .
H40 H 0.683128 0.632846 0.153330 0.051 Uiso 1 1 calc R U . . .
C41 C 0.67064(12) 0.5094(4) 0.0880(3) 0.0490(13) Uani 1 1 d . . . . .
H41 H 0.669218 0.546113 0.047054 0.059 Uiso 1 1 calc R U . . .
C42 C 0.66381(11) 0.4057(4) 0.0840(2) 0.0410(11) Uani 1 1 d . . . . .
H42 H 0.656931 0.371689 0.039911 0.049 Uiso 1 1 calc R U . . .
C43 C 0.66681(9) 0.3492(3) 0.1440(2) 0.0300(9) Uani 1 1 d . . . . .
C44 C 0.69466(10) 0.5665(3) 0.2824(2) 0.0347(9) Uani 1 1 d . . . . .
H44 H 0.700595 0.515179 0.321512 0.042 Uiso 1 1 calc R U . . .
C45 C 0.72375(12) 0.6342(4) 0.2931(3) 0.0519(13) Uani 1 1 d . . . . .
H45A H 0.717719 0.690437 0.258650 0.078 Uiso 1 1 calc R U . . .
H45B H 0.740134 0.591872 0.286745 0.078 Uiso 1 1 calc R U . . .
H45C H 0.731911 0.663153 0.340551 0.078 Uiso 1 1 calc R U . . .
C46 C 0.66834(11) 0.6353(3) 0.2865(3) 0.0417(11) Uani 1 1 d . . . . .
H46A H 0.662009 0.685705 0.248141 0.063 Uiso 1 1 calc R U . . .
H46B H 0.676012 0.671794 0.331567 0.063 Uiso 1 1 calc R U . . .
H46C H 0.650145 0.592428 0.282471 0.063 Uiso 1 1 calc R U . . .
C47 C 0.65921(10) 0.2345(3) 0.1381(2) 0.0312(9) Uani 1 1 d . . . . .
H47 H 0.656122 0.214342 0.181644 0.037 Uiso 1 1 calc R U . . .
C48 C 0.62853(11) 0.2091(4) 0.0760(2) 0.0478(12) Uani 1 1 d . . . . .
H48A H 0.611028 0.247124 0.080751 0.072 Uiso 1 1 calc R U . . .
H48B H 0.624415 0.134706 0.075385 0.072 Uiso 1 1 calc R U . . .
H48C H 0.630467 0.229098 0.032212 0.072 Uiso 1 1 calc R U . . .
C49 C 0.68663(11) 0.1709(4) 0.1362(3) 0.0440(11) Uani 1 1 d . . . . .
H49A H 0.691433 0.192192 0.095977 0.066 Uiso 1 1 calc R U . . .
H49B H 0.680933 0.097526 0.131773 0.066 Uiso 1 1 calc R U . . .
H49C H 0.705211 0.181982 0.179635 0.066 Uiso 1 1 calc R U . . .
Cl Cl 0.67236(2) 0.41590(6) 0.40975(4) 0.01729(18) Uani 1 1 d . . . . .
Ga Ga 0.65747(2) 0.29798(3) 0.31608(2) 0.01991(11) Uani 1 1 d . . . . .
Ge Ge 0.60374(2) 0.43221(3) 0.23001(2) 0.02368(11) Uani 1 1 d . . . . .
N1 N 0.57505(8) 0.5384(3) 0.16241(16) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.58063(7) 0.5270(2) 0.27136(16) 0.0249(7) Uani 1 1 d . . . . .
N3 N 0.68346(7) 0.1778(2) 0.36679(15) 0.0205(6) Uani 1 1 d . . . . .
N4 N 0.68670(7) 0.3386(2) 0.27192(15) 0.0212(6) Uani 1 1 d . . . . .
P P 0.60775(2) 0.20988(8) 0.27063(5) 0.0276(2) Uani 1 1 d . . . . .
C50 C 0.56338(13) 0.0599(6) 0.4011(3) 0.0708(19) Uani 1 1 d . . . . .
D50 D 0.570598 0.079191 0.365588 0.085 Uiso 1 1 calc R U . . .
C51 C 0.55187(14) 0.1354(5) 0.4347(4) 0.086(2) Uani 1 1 d . . . . .
D51 D 0.551057 0.206214 0.421917 0.103 Uiso 1 1 calc R U . . .
C52 C 0.54184(15) 0.1039(6) 0.4866(4) 0.081(2) Uani 1 1 d . . . . .
D52 D 0.534473 0.153619 0.510422 0.097 Uiso 1 1 calc R U . . .
C53 C 0.54247(15) 0.0031(6) 0.5034(3) 0.0741(18) Uani 1 1 d . . . . .
D53 D 0.534977 -0.017916 0.538117 0.089 Uiso 1 1 calc R U . . .
C54 C 0.55364(14) -0.0681(5) 0.4714(3) 0.0619(15) Uani 1 1 d . . . . .
D54 D 0.554307 -0.138602 0.484658 0.074 Uiso 1 1 calc R U . . .
C55 C 0.56392(13) -0.0411(5) 0.4206(3) 0.0605(15) Uani 1 1 d . . . . .
D55 D 0.571551 -0.092679 0.398513 0.073 Uiso 1 1 calc R U . . .
C56 C 0.73803(13) 0.6515(4) 0.4895(3) 0.0567(14) Uani 1 1 d . . . . .
D56 D 0.729734 0.583331 0.481739 0.068 Uiso 1 1 calc R U . . .
C57 C 0.71819(11) 0.7346(4) 0.4833(3) 0.0463(12) Uani 1 1 d . . . . .
D57 D 0.696357 0.723533 0.472227 0.056 Uiso 1 1 calc R U . . .
C58 C 0.73009(13) 0.8323(4) 0.4931(3) 0.0537(13) Uani 1 1 d . . . . .
D58 D 0.716442 0.889591 0.487925 0.064 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
C1 C2 1.528(7) . ?
C1 C2A 1.538(15) . ?
C1 Ge 1.998(4) . ?
C1 P 1.689(4) . ?
C2 C3 1.520(10) . ?
C2 C4 1.538(12) . ?
C2 C5 1.533(11) . ?
C2A C3A 1.561(19) . ?
C2A C4A 1.52(2) . ?
C2A C5A 1.514(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6 C7 1.530(7) . ?
C6 C8 1.513(6) . ?
C6 C9 1.529(7) . ?
C6 N1 1.480(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.486(5) . ?
C10 Ge 2.470(4) . ?
C10 N1 1.332(5) . ?
C10 N2 1.339(5) . ?
C11 C12 1.389(6) . ?
C11 C16 1.388(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(6) . ?
C17 C19 1.527(6) . ?
C17 C20 1.523(6) . ?
C17 N2 1.472(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(5) . ?
C21 C26 1.403(5) . ?
C21 N3 1.458(4) . ?
C22 C23 1.394(5) . ?
C22 C27 1.521(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(5) . ?
C26 C30 1.513(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.530(6) . ?
C27 C29 1.529(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.530(6) . ?
C30 C32 1.531(5) . ?
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 C34 1.404(5) . ?
C33 C36 1.504(5) . ?
C33 N3 1.323(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(5) . ?
C35 C37 1.508(5) . ?
C35 N4 1.336(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(6) . ?
C38 C43 1.397(6) . ?
C38 N4 1.448(5) . ?
C39 C40 1.395(6) . ?
C39 C44 1.523(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(6) . ?
C43 C47 1.519(6) . ?
C44 H44 1.0000 . ?
C44 C45 1.541(6) . ?
C44 C46 1.532(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.529(6) . ?
C47 C49 1.519(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Cl Ga 2.3495(9) . ?
Ga Ge 2.9779(6) . ?
Ga N3 1.993(3) . ?
Ga N4 1.968(3) . ?
Ga P 2.3955(11) . ?
Ge N1 2.037(3) . ?
Ge N2 2.018(3) . ?
C50 D50 0.9500 . ?
C50 C51 1.416(10) . ?
C50 C55 1.366(9) . ?
C51 D51 0.9500 . ?
C51 C52 1.384(10) . ?
C52 D52 0.9500 . ?
C52 C53 1.347(10) . ?
C53 D53 0.9500 . ?
C53 C54 1.348(9) . ?
C54 D54 0.9500 . ?
C54 C55 1.355(8) . ?
C55 D55 0.9500 . ?
C56 D56 0.9500 . ?
C56 C57 1.383(7) . ?
C56 C58 1.383(7) 7_666 ?
C57 D57 0.9500 . ?
C57 C58 1.361(7) . ?
C58 D58 0.9500 . ?

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
C2 C1 Ge 129.0(4) . . ?
C2 C1 P 123.2(4) . . ?
C2A C1 Ge 134.5(10) . . ?
C2A C1 P 117.3(10) . . ?
P C1 Ge 107.7(2) . . ?
C1 C2 C4 111.2(8) . . ?
C1 C2 C5 108.3(6) . . ?
C3 C2 C1 112.1(6) . . ?
C3 C2 C4 109.3(9) . . ?
C3 C2 C5 108.1(7) . . ?
C5 C2 C4 107.8(8) . . ?
C1 C2A C3A 115.5(15) . . ?
C4A C2A C1 107(2) . . ?
C4A C2A C3A 108.8(19) . . ?
C5A C2A C1 107.2(14) . . ?
C5A C2A C3A 109.4(17) . . ?
C5A C2A C4A 109(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C8 C6 C7 110.0(5) . . ?
C8 C6 C9 110.4(4) . . ?
C9 C6 C7 108.8(5) . . ?
N1 C6 C7 103.8(4) . . ?
N1 C6 C8 110.8(4) . . ?
N1 C6 C9 112.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Ge 168.9(3) . . ?
N1 C10 C11 125.6(3) . . ?
N1 C10 Ge 55.51(19) . . ?
N1 C10 N2 108.8(3) . . ?
N2 C10 C11 125.6(3) . . ?
N2 C10 Ge 54.74(18) . . ?
C12 C11 C10 119.8(4) . . ?
C16 C11 C10 121.1(4) . . ?
C16 C11 C12 119.1(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.0(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C19 110.3(4) . . ?
C20 C17 C18 108.8(3) . . ?
C20 C17 C19 109.1(3) . . ?
N2 C17 C18 112.2(3) . . ?
N2 C17 C19 110.8(3) . . ?
N2 C17 C20 105.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.5(3) . . ?
C22 C21 N3 117.7(3) . . ?
C26 C21 N3 120.8(3) . . ?
C21 C22 C27 122.4(3) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C27 119.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C30 122.7(3) . . ?
C25 C26 C21 117.8(3) . . ?
C25 C26 C30 119.5(3) . . ?
C22 C27 H27 107.8 . . ?
C22 C27 C28 111.7(3) . . ?
C22 C27 C29 111.7(3) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C29 C27 C28 109.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 108.1 . . ?
C26 C30 C31 110.5(3) . . ?
C26 C30 C32 112.0(3) . . ?
C31 C30 H30 108.1 . . ?
C31 C30 C32 110.1(3) . . ?
C32 C30 H30 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 116.6(3) . . ?
N3 C33 C34 122.1(3) . . ?
N3 C33 C36 121.2(3) . . ?
C33 C34 H34 115.7 . . ?
C35 C34 C33 128.6(3) . . ?
C35 C34 H34 115.7 . . ?
C34 C35 C37 115.6(3) . . ?
N4 C35 C34 124.4(3) . . ?
N4 C35 C37 120.0(3) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N4 120.1(3) . . ?
C43 C38 C39 121.2(3) . . ?
C43 C38 N4 118.5(3) . . ?
C38 C39 C44 122.9(3) . . ?
C40 C39 C38 117.8(4) . . ?
C40 C39 C44 119.3(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(4) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 C42 118.4(4) . . ?
C38 C43 C47 121.7(3) . . ?
C42 C43 C47 119.9(4) . . ?
C39 C44 H44 108.3 . . ?
C39 C44 C45 111.9(4) . . ?
C39 C44 C46 111.2(4) . . ?
C45 C44 H44 108.3 . . ?
C46 C44 H44 108.3 . . ?
C46 C44 C45 108.8(4) . . ?
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 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47 107.0 . . ?
C43 C47 C48 112.7(4) . . ?
C43 C47 C49 111.4(4) . . ?
C48 C47 H47 107.0 . . ?
C49 C47 H47 107.0 . . ?
C49 C47 C48 111.4(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl Ga Ge 91.26(2) . . ?
Cl Ga P 124.07(3) . . ?
N3 Ga Cl 98.64(9) . . ?
N3 Ga Ge 163.34(9) . . ?
N3 Ga P 96.92(9) . . ?
N4 Ga Cl 100.18(9) . . ?
N4 Ga Ge 97.13(9) . . ?
N4 Ga N3 94.29(12) . . ?
N4 Ga P 131.68(9) . . ?
P Ga Ge 66.42(3) . . ?
C1 Ge C10 115.30(14) . . ?
C1 Ge Ga 79.92(11) . . ?
C1 Ge N1 110.47(15) . . ?
C1 Ge N2 103.93(14) . . ?
C10 Ge Ga 151.88(9) . . ?
N1 Ge C10 32.61(12) . . ?
N1 Ge Ga 165.72(9) . . ?
N2 Ge C10 32.81(12) . . ?
N2 Ge Ga 123.52(9) . . ?
N2 Ge N1 64.78(12) . . ?
C6 N1 Ge 132.1(3) . . ?
C10 N1 C6 129.0(4) . . ?
C10 N1 Ge 91.9(2) . . ?
C10 N2 C17 130.8(3) . . ?
C10 N2 Ge 92.4(2) . . ?
C17 N2 Ge 136.1(3) . . ?
C21 N3 Ga 122.0(2) . . ?
C33 N3 C21 117.9(3) . . ?
C33 N3 Ga 120.1(2) . . ?
C35 N4 C38 115.4(3) . . ?
C35 N4 Ga 119.6(2) . . ?
C38 N4 Ga 124.8(2) . . ?
C1 P Ga 105.68(14) . . ?
C51 C50 D50 120.6 . . ?
C55 C50 D50 120.6 . . ?
C55 C50 C51 118.9(6) . . ?
C50 C51 D51 120.7 . . ?
C52 C51 C50 118.6(6) . . ?
C52 C51 D51 120.7 . . ?
C51 C52 D52 119.8 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 D52 119.8 . . ?
C52 C53 D53 119.7 . . ?
C52 C53 C54 120.6(7) . . ?
C54 C53 D53 119.7 . . ?
C53 C54 D54 119.4 . . ?
C53 C54 C55 121.3(6) . . ?
C55 C54 D54 119.4 . . ?
C50 C55 D55 119.9 . . ?
C54 C55 C50 120.3(6) . . ?
C54 C55 D55 119.9 . . ?
C57 C56 D56 120.0 . . ?
C58 C56 D56 120.0 7_666 . ?
C58 C56 C57 120.0(5) 7_666 . ?
C56 C57 D57 120.1 . . ?
C58 C57 C56 119.7(5) . . ?
C58 C57 D57 120.1 . . ?
C56 C58 D58 119.9 7_666 . ?
C57 C58 C56 120.2(5) . 7_666 ?
C57 C58 D58 119.9 . . ?

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
C2 C1 P Ga 173.7(5) . . . . ?
C2A C1 P Ga -178.7(10) . . . . ?
C7 C6 N1 C10 165.1(5) . . . . ?
C7 C6 N1 Ge 23.0(6) . . . . ?
C8 C6 N1 C10 -76.9(6) . . . . ?
C8 C6 N1 Ge 141.1(4) . . . . ?
C9 C6 N1 C10 47.4(6) . . . . ?
C9 C6 N1 Ge -94.6(5) . . . . ?
C10 C11 C12 C13 179.5(4) . . . . ?
C10 C11 C16 C15 -179.9(4) . . . . ?
C11 C10 N1 C6 13.7(6) . . . . ?
C11 C10 N1 Ge 166.5(3) . . . . ?
C11 C10 N2 C17 5.6(6) . . . . ?
C11 C10 N2 Ge -166.4(3) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C11 C16 C15 -0.5(7) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C14 C15 C16 C11 0.5(8) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
C18 C17 N2 C10 44.0(6) . . . . ?
C18 C17 N2 Ge -147.5(3) . . . . ?
C19 C17 N2 C10 -79.8(5) . . . . ?
C19 C17 N2 Ge 88.7(4) . . . . ?
C20 C17 N2 C10 162.3(4) . . . . ?
C20 C17 N2 Ge -29.2(5) . . . . ?
C21 C22 C23 C24 2.5(6) . . . . ?
C21 C22 C27 C28 -132.4(4) . . . . ?
C21 C22 C27 C29 104.0(4) . . . . ?
C21 C26 C30 C31 107.4(4) . . . . ?
C21 C26 C30 C32 -129.5(4) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C22 C21 C26 C30 -177.6(3) . . . . ?
C22 C21 N3 C33 -87.8(4) . . . . ?
C22 C21 N3 Ga 94.9(3) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C22 C27 C28 47.8(5) . . . . ?
C23 C22 C27 C29 -75.8(5) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 C25 C26 C21 0.8(6) . . . . ?
C24 C25 C26 C30 179.5(4) . . . . ?
C25 C26 C30 C31 -71.2(4) . . . . ?
C25 C26 C30 C32 51.9(5) . . . . ?
C26 C21 C22 C23 -2.6(5) . . . . ?
C26 C21 C22 C27 177.6(3) . . . . ?
C26 C21 N3 C33 92.9(4) . . . . ?
C26 C21 N3 Ga -84.4(4) . . . . ?
C27 C22 C23 C24 -177.7(4) . . . . ?
C33 C34 C35 C37 -161.3(4) . . . . ?
C33 C34 C35 N4 16.3(6) . . . . ?
C34 C33 N3 C21 162.0(3) . . . . ?
C34 C33 N3 Ga -20.7(5) . . . . ?
C34 C35 N4 C38 -175.7(3) . . . . ?
C34 C35 N4 Ga 8.9(5) . . . . ?
C36 C33 C34 C35 168.0(4) . . . . ?
C36 C33 N3 C21 -15.2(5) . . . . ?
C36 C33 N3 Ga 162.1(3) . . . . ?
C37 C35 N4 C38 1.8(5) . . . . ?
C37 C35 N4 Ga -173.6(3) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C38 C39 C44 C45 129.0(4) . . . . ?
C38 C39 C44 C46 -109.1(4) . . . . ?
C38 C43 C47 C48 137.7(4) . . . . ?
C38 C43 C47 C49 -96.2(4) . . . . ?
C39 C38 C43 C42 5.9(6) . . . . ?
C39 C38 C43 C47 -176.8(4) . . . . ?
C39 C38 N4 C35 -78.4(4) . . . . ?
C39 C38 N4 Ga 96.7(4) . . . . ?
C39 C40 C41 C42 3.6(7) . . . . ?
C40 C39 C44 C45 -48.8(5) . . . . ?
C40 C39 C44 C46 73.2(5) . . . . ?
C40 C41 C42 C43 -2.3(7) . . . . ?
C41 C42 C43 C38 -2.4(6) . . . . ?
C41 C42 C43 C47 -179.7(4) . . . . ?
C42 C43 C47 C48 -45.1(5) . . . . ?
C42 C43 C47 C49 81.1(5) . . . . ?
C43 C38 C39 C40 -4.6(6) . . . . ?
C43 C38 C39 C44 177.6(4) . . . . ?
C43 C38 N4 C35 96.4(4) . . . . ?
C43 C38 N4 Ga -88.5(4) . . . . ?
C44 C39 C40 C41 177.7(4) . . . . ?
Ge C1 C2 C3 -174.6(6) . . . . ?
Ge C1 C2 C4 -51.9(10) . . . . ?
Ge C1 C2 C5 66.3(9) . . . . ?
Ge C1 C2A C3A -139.4(15) . . . . ?
Ge C1 C2A C4A -18(2) . . . . ?
Ge C1 C2A C5A 98.5(19) . . . . ?
Ge C1 P Ga -4.89(19) . . . . ?
Ge C10 C11 C12 169.3(12) . . . . ?
Ge C10 C11 C16 -11.3(17) . . . . ?
Ge C10 N1 C6 -152.8(5) . . . . ?
Ge C10 N2 C17 172.1(5) . . . . ?
N1 C10 C11 C12 77.7(5) . . . . ?
N1 C10 C11 C16 -103.0(5) . . . . ?
N1 C10 N2 C17 -174.8(4) . . . . ?
N1 C10 N2 Ge 13.2(3) . . . . ?
N2 C10 C11 C12 -102.8(5) . . . . ?
N2 C10 C11 C16 76.6(5) . . . . ?
N2 C10 N1 C6 -165.9(4) . . . . ?
N2 C10 N1 Ge -13.1(3) . . . . ?
N3 C21 C22 C23 178.1(3) . . . . ?
N3 C21 C22 C27 -1.7(5) . . . . ?
N3 C21 C26 C25 -179.7(3) . . . . ?
N3 C21 C26 C30 1.7(5) . . . . ?
N3 C33 C34 C35 -9.3(6) . . . . ?
N4 C38 C39 C40 170.0(4) . . . . ?
N4 C38 C39 C44 -7.8(6) . . . . ?
N4 C38 C43 C42 -168.9(3) . . . . ?
N4 C38 C43 C47 8.5(5) . . . . ?
P C1 C2 C3 7.1(10) . . . . ?
P C1 C2 C4 129.8(7) . . . . ?
P C1 C2 C5 -112.0(6) . . . . ?
P C1 C2A C3A 32(2) . . . . ?
P C1 C2A C4A 153.6(17) . . . . ?
P C1 C2A C5A -89.8(16) . . . . ?
C50 C51 C52 C53 -1.4(9) . . . . ?
C51 C50 C55 C54 -0.1(8) . . . . ?
C51 C52 C53 C54 1.8(10) . . . . ?
C52 C53 C54 C55 -1.3(10) . . . . ?
C53 C54 C55 C50 0.5(9) . . . . ?
C55 C50 C51 C52 0.5(9) . . . . ?
C56 C57 C58 C56 -1.3(9) . . . 7_666 ?
C58 C56 C57 C58 1.3(9) 7_666 . . . ?

_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_xf-sibsi-tbucp
_database_code_depnum_ccdc_archive 'CCDC 2345642'
loop_
_audit_author_name
_audit_author_address
'Xiaofei Sun'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2

_audit_contact_author            
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_audit_contact_letter            
;
;
#===================================================_chemical_name_common              ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H65 B10 N4 P Si2, 0.5(C6 H18 O Si2)'
_chemical_formula_sum            'C40 H74 B10 N4 O0.50 P Si3'
_chemical_formula_weight         842.37
_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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.5007(17)
_cell_length_b                   19.956(3)
_cell_length_c                   21.117(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.297(11)
_cell_angle_gamma                90
_cell_volume                     4832.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14283
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      1.93
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9937
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 280 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5069
_reflns_number_total             8735
_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  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8735
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.018
_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)+(0.0940P)²+9.6880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si3-O \\sim Si4-O
 with sigma of 0.02
 Si3-C40 \\sim Si4-C41
 with sigma of 0.02
 C40-O \\sim C41-O
 with sigma of 0.04
 Si3-C39 \\sim Si4-C43
 with sigma of 0.02
 C39-O \\sim C43-O
 with sigma of 0.04
 C38-O \\sim C42-O
 with sigma of 0.04
 Si3-C38 \\sim Si4-C42
 with sigma of 0.02
 C40-C39 \\sim C41-C43
 with sigma of 0.04
 C40-C38 \\sim C41-C42
 with sigma of 0.04
 C39-C38 \\sim C43-C42
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C38 \\sim C38 \\sim C39 \\sim C39 \\sim C40 \\sim C40 \\sim C41 \\sim C41 \\sim
C42 \\sim C42 \\sim C43 \\sim C43 \\sim O \\sim O \\sim Si3 \\sim Si3 \\sim Si4
\\sim Si4: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2.5A
Uanis(Si3) = Uanis(Si4)
4. Others
 Fixed Sof: C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5)
 H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5) O(0.5) Si3(0.5) Si4(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
5.c Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
;
_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
B1 B 0.7319(5) 0.2678(3) 0.4768(3) 0.0227(12) Uani 1 1 d . . . . .
H1 H 0.702738 0.320851 0.482651 0.027 Uiso 1 1 calc R U . . .
B2 B 0.7626(5) 0.2158(3) 0.5436(3) 0.0264(13) Uani 1 1 d . . . . .
H2 H 0.755547 0.233610 0.593480 0.032 Uiso 1 1 calc R U . . .
B3 B 0.7222(5) 0.1337(3) 0.5206(3) 0.0271(13) Uani 1 1 d . . . . .
H3 H 0.687781 0.097227 0.554946 0.033 Uiso 1 1 calc R U . . .
B4 B 0.6688(5) 0.1364(3) 0.4396(3) 0.0254(13) Uani 1 1 d . . . . .
H4 H 0.598269 0.101714 0.420269 0.031 Uiso 1 1 calc R U . . .
B5 B 0.8202(5) 0.2451(3) 0.4156(3) 0.0277(13) Uani 1 1 d . . . . .
H5 H 0.850618 0.282336 0.380776 0.033 Uiso 1 1 calc R U . . .
B6 B 0.7829(5) 0.1628(3) 0.3929(3) 0.0261(13) Uani 1 1 d . . . . .
H6 H 0.789404 0.145092 0.342944 0.031 Uiso 1 1 calc R U . . .
B7 B 0.8758(5) 0.2433(3) 0.4968(3) 0.0285(13) Uani 1 1 d . . . . .
H7 H 0.944258 0.279521 0.515718 0.034 Uiso 1 1 calc R U . . .
B8 B 0.9088(5) 0.1769(3) 0.4449(3) 0.0283(13) Uani 1 1 d . . . . .
H8 H 0.999001 0.168700 0.429732 0.034 Uiso 1 1 calc R U . . .
B9 B 0.8715(5) 0.1586(3) 0.5244(3) 0.0281(13) Uani 1 1 d . . . . .
H9 H 0.937159 0.138236 0.561328 0.034 Uiso 1 1 calc R U . . .
B10 B 0.8129(5) 0.1088(3) 0.4599(3) 0.0276(13) Uani 1 1 d . . . . .
H10 H 0.839655 0.055262 0.454264 0.033 Uiso 1 1 calc R U . . .
C1 C 0.3812(4) 0.1786(2) 0.4635(2) 0.0227(11) Uani 1 1 d . . . . .
C2 C 0.3130(4) 0.1441(3) 0.5140(2) 0.0275(12) Uani 1 1 d . . . . .
C3 C 0.3999(5) 0.1101(3) 0.5634(3) 0.0547(18) Uani 1 1 d . . . . .
H3A H 0.444707 0.076003 0.542393 0.082 Uiso 1 1 calc R U . . .
H3B H 0.356859 0.088945 0.596407 0.082 Uiso 1 1 calc R U . . .
H3C H 0.453283 0.143875 0.582837 0.082 Uiso 1 1 calc R U . . .
C4 C 0.2418(5) 0.1950(3) 0.5486(3) 0.0449(15) Uani 1 1 d . . . . .
H4A H 0.293746 0.229641 0.567719 0.067 Uiso 1 1 calc R U . . .
H4B H 0.202000 0.172318 0.582033 0.067 Uiso 1 1 calc R U . . .
H4C H 0.183793 0.215861 0.518423 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2311(5) 0.0916(3) 0.4852(3) 0.0353(13) Uani 1 1 d . . . . .
H5A H 0.181017 0.111490 0.450571 0.053 Uiso 1 1 calc R U . . .
H5B H 0.182640 0.074267 0.517758 0.053 Uiso 1 1 calc R U . . .
H5C H 0.276298 0.054814 0.468494 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6459(4) 0.2012(2) 0.4899(2) 0.0214(11) Uani 1 1 d . . . . .
C7 C 0.6799(4) 0.2177(2) 0.4152(2) 0.0186(10) Uani 1 1 d . . . . .
C8 C 0.5733(4) 0.3342(2) 0.3044(2) 0.0205(10) Uani 1 1 d . . . . .
C9 C 0.5154(4) 0.4107(2) 0.3927(2) 0.0215(11) Uani 1 1 d . . . . .
C10 C 0.6284(4) 0.4512(2) 0.4028(2) 0.0257(11) Uani 1 1 d . . . . .
H10A H 0.614965 0.490557 0.429127 0.039 Uiso 1 1 calc R U . . .
H10B H 0.653113 0.465867 0.361620 0.039 Uiso 1 1 calc R U . . .
H10C H 0.689360 0.423236 0.424196 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4679(4) 0.4007(2) 0.4575(2) 0.0247(11) Uani 1 1 d . . . . .
H11A H 0.526303 0.377640 0.485768 0.037 Uiso 1 1 calc R U . . .
H11B H 0.396649 0.373721 0.452702 0.037 Uiso 1 1 calc R U . . .
H11C H 0.450213 0.444448 0.475616 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4242(4) 0.4503(2) 0.3512(2) 0.0251(11) Uani 1 1 d . . . . .
H12A H 0.408295 0.492928 0.371892 0.038 Uiso 1 1 calc R U . . .
H12B H 0.352074 0.424157 0.345363 0.038 Uiso 1 1 calc R U . . .
H12C H 0.454033 0.459103 0.309692 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6173(4) 0.3852(2) 0.2604(2) 0.0233(11) Uani 1 1 d . . . . .
C14 C 0.7354(4) 0.4024(2) 0.2679(2) 0.0297(12) Uani 1 1 d . . . . .
H14 H 0.784542 0.382449 0.300834 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7807(5) 0.4482(3) 0.2274(3) 0.0368(14) Uani 1 1 d . . . . .
H15 H 0.860841 0.459964 0.232738 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7103(5) 0.4767(3) 0.1796(3) 0.0390(14) Uani 1 1 d . . . . .
H16 H 0.741813 0.508464 0.152097 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5948(5) 0.4598(2) 0.1712(2) 0.0339(13) Uani 1 1 d . . . . .
H17 H 0.546865 0.479466 0.137592 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5475(5) 0.4138(2) 0.2117(2) 0.0285(12) Uani 1 1 d . . . . .
H18 H 0.467269 0.402185 0.205872 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5987(4) 0.2309(2) 0.2366(2) 0.0200(10) Uani 1 1 d . . . . .
C20 C 0.7268(4) 0.2387(2) 0.2220(2) 0.0252(11) Uani 1 1 d . . . . .
H20A H 0.740906 0.284901 0.208889 0.038 Uiso 1 1 calc R U . . .
H20B H 0.743830 0.207953 0.187727 0.038 Uiso 1 1 calc R U . . .
H20C H 0.777391 0.228164 0.260134 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5183(4) 0.2527(3) 0.1789(2) 0.0285(12) Uani 1 1 d . . . . .
H21A H 0.436942 0.251031 0.189706 0.043 Uiso 1 1 calc R U . . .
H21B H 0.528774 0.222335 0.143249 0.043 Uiso 1 1 calc R U . . .
H21C H 0.537815 0.298503 0.166814 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5724(4) 0.1582(2) 0.2510(2) 0.0255(11) Uani 1 1 d . . . . .
H22A H 0.621166 0.143762 0.288547 0.038 Uiso 1 1 calc R U . . .
H22B H 0.589122 0.130309 0.214583 0.038 Uiso 1 1 calc R U . . .
H22C H 0.489996 0.153675 0.259093 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1698(4) 0.2764(2) 0.3181(2) 0.0232(11) Uani 1 1 d . . . . .
C24 C 0.2392(4) 0.3129(2) 0.2697(2) 0.0290(12) Uani 1 1 d . . . . .
H24A H 0.321071 0.316269 0.286052 0.043 Uiso 1 1 calc R U . . .
H24B H 0.207133 0.357975 0.262404 0.043 Uiso 1 1 calc R U . . .
H24C H 0.234047 0.287902 0.229670 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0423(4) 0.2705(2) 0.2921(2) 0.0283(12) Uani 1 1 d . . . . .
H25A H 0.038891 0.252501 0.248845 0.042 Uiso 1 1 calc R U . . .
H25B H 0.005754 0.314881 0.291588 0.042 Uiso 1 1 calc R U . . .
H25C H 0.000724 0.240372 0.319276 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1746(4) 0.3135(2) 0.3808(2) 0.0287(12) Uani 1 1 d . . . . .
H26A H 0.127446 0.289623 0.410314 0.043 Uiso 1 1 calc R U . . .
H26B H 0.143816 0.358900 0.373859 0.043 Uiso 1 1 calc R U . . .
H26C H 0.255564 0.315928 0.398691 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2189(4) 0.1533(2) 0.3012(2) 0.0199(10) Uani 1 1 d . . . . .
C28 C 0.1310(4) 0.1382(2) 0.2469(2) 0.0203(10) Uani 1 1 d . . . . .
C29 C 0.1551(4) 0.1557(2) 0.1854(2) 0.0257(11) Uani 1 1 d . . . . .
H29 H 0.230217 0.172001 0.177320 0.031 Uiso 1 1 calc R U . . .
C30 C 0.0700(5) 0.1494(2) 0.1363(2) 0.0293(12) Uani 1 1 d . . . . .
H30 H 0.086013 0.161449 0.094304 0.035 Uiso 1 1 calc R U . . .
C31 C -0.0393(5) 0.1252(3) 0.1485(2) 0.0330(13) Uani 1 1 d . . . . .
H31 H -0.098819 0.122078 0.114906 0.040 Uiso 1 1 calc R U . . .
C32 C -0.0618(4) 0.1060(2) 0.2082(2) 0.0291(12) Uani 1 1 d . . . . .
H32 H -0.135802 0.087642 0.215627 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0229(4) 0.1131(2) 0.2587(2) 0.0231(11) Uani 1 1 d . . . . .
H33 H 0.006409 0.100884 0.300576 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3248(4) 0.0418(2) 0.3126(2) 0.0247(11) Uani 1 1 d . . . . .
C35 C 0.4341(4) 0.0211(2) 0.3526(2) 0.0269(12) Uani 1 1 d . . . . .
H35A H 0.501428 0.045343 0.338351 0.040 Uiso 1 1 calc R U . . .
H35B H 0.446378 -0.027237 0.348143 0.040 Uiso 1 1 calc R U . . .
H35C H 0.424978 0.031720 0.397310 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3408(5) 0.0285(2) 0.2428(2) 0.0300(12) Uani 1 1 d . . . . .
H36A H 0.366761 -0.017806 0.237613 0.045 Uiso 1 1 calc R U . . .
H36B H 0.399480 0.059305 0.228116 0.045 Uiso 1 1 calc R U . . .
H36C H 0.266552 0.035462 0.217793 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2206(4) 0.0007(2) 0.3330(3) 0.0301(12) Uani 1 1 d . . . . .
H37A H 0.205718 0.012345 0.376788 0.045 Uiso 1 1 calc R U . . .
H37B H 0.238522 -0.047166 0.330555 0.045 Uiso 1 1 calc R U . . .
H37C H 0.151325 0.010866 0.304792 0.045 Uiso 1 1 calc R U . . .
N1 N 0.5730(3) 0.26893(18) 0.29464(17) 0.0192(9) Uani 1 1 d . . . . .
N2 N 0.5364(3) 0.34451(18) 0.36302(17) 0.0194(9) Uani 1 1 d . . . . .
N3 N 0.3066(3) 0.11438(18) 0.32503(18) 0.0203(9) Uani 1 1 d . . . . .
N4 N 0.2261(3) 0.21078(18) 0.33284(17) 0.0212(9) Uani 1 1 d . . . . .
P P 0.48844(11) 0.23965(6) 0.48743(6) 0.0215(3) Uani 1 1 d . . . . .
Si1 Si 0.52850(11) 0.25364(6) 0.38106(6) 0.0182(3) Uani 1 1 d . . . . .
Si2 Si 0.36358(11) 0.18385(6) 0.38007(6) 0.0189(3) Uani 1 1 d . . . . .
C38 C 0.558(2) -0.0085(9) 0.1333(8) 0.061(5) Uani 0.5 1 d D U P A -1
H38A H 0.491226 -0.033724 0.147446 0.091 Uiso 0.5 1 calc R U P A -1
H38B H 0.587654 0.021732 0.167328 0.091 Uiso 0.5 1 calc R U P A -1
H38C H 0.619237 -0.039712 0.123037 0.091 Uiso 0.5 1 calc R U P A -1
C39 C 0.624(2) 0.0925(12) 0.0405(11) 0.095(7) Uani 0.5 1 d D U P A -1
H39A H 0.696144 0.066957 0.038451 0.142 Uiso 0.5 1 calc R U P A -1
H39B H 0.636460 0.129262 0.071027 0.142 Uiso 0.5 1 calc R U P A -1
H39C H 0.599995 0.110820 -0.001506 0.142 Uiso 0.5 1 calc R U P A -1
C40 C 0.3850(16) 0.0856(10) 0.0814(11) 0.049(5) Uani 0.5 1 d D U P A -1
H40A H 0.361298 0.113904 0.044799 0.074 Uiso 0.5 1 calc R U P A -1
H40B H 0.402291 0.113799 0.118913 0.074 Uiso 0.5 1 calc R U P A -1
H40C H 0.321610 0.054558 0.089368 0.074 Uiso 0.5 1 calc R U P A -1
C41 C 0.624(2) -0.0747(15) -0.0675(14) 0.096(9) Uani 0.5 1 d D U P A -1
H41A H 0.677840 -0.037195 -0.071184 0.144 Uiso 0.5 1 calc R U P A -1
H41B H 0.621006 -0.101639 -0.106393 0.144 Uiso 0.5 1 calc R U P A -1
H41C H 0.650284 -0.102612 -0.031106 0.144 Uiso 0.5 1 calc R U P A -1
C42 C 0.453(2) 0.0248(10) -0.1079(9) 0.080(6) Uani 0.5 1 d D U P A -1
H42A H 0.378742 0.045755 -0.098765 0.120 Uiso 0.5 1 calc R U P A -1
H42B H 0.447513 0.008831 -0.151913 0.120 Uiso 0.5 1 calc R U P A -1
H42C H 0.515786 0.057734 -0.101875 0.120 Uiso 0.5 1 calc R U P A -1
C43 C 0.3651(16) -0.1029(9) -0.0623(8) 0.046(4) Uani 0.5 1 d D U P A -1
H43A H 0.358775 -0.122368 -0.105046 0.069 Uiso 0.5 1 calc R U P A -1
H43B H 0.291740 -0.080596 -0.054306 0.069 Uiso 0.5 1 calc R U P A -1
H43C H 0.381277 -0.138442 -0.030894 0.069 Uiso 0.5 1 calc R U P A -1
O O 0.4856(13) -0.0182(5) 0.0150(5) 0.098(3) Uani 0.5 1 d D U P A -1
Si3 Si 0.5124(16) 0.0388(8) 0.0653(7) 0.0716(14) Uani 0.5 1 d D U P A -1
Si4 Si 0.4815(16) -0.0429(8) -0.0564(7) 0.0716(14) Uani 0.5 1 d D U P A -1


_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
B1 H1 1.1200 . ?
B1 B2 1.765(8) . ?
B1 B5 1.762(8) . ?
B1 B7 1.747(8) . ?
B1 C6 1.692(7) . ?
B1 C7 1.713(7) . ?
B2 H2 1.1200 . ?
B2 B3 1.761(8) . ?
B2 B7 1.779(9) . ?
B2 B9 1.764(9) . ?
B2 C6 1.716(7) . ?
B3 H3 1.1200 . ?
B3 B4 1.776(8) . ?
B3 B9 1.783(8) . ?
B3 B10 1.784(9) . ?
B3 C6 1.708(7) . ?
B4 H4 1.1200 . ?
B4 B6 1.778(8) . ?
B4 B10 1.769(8) . ?
B4 C6 1.706(7) . ?
B4 C7 1.708(7) . ?
B5 H5 1.1200 . ?
B5 B6 1.756(8) . ?
B5 B7 1.785(8) . ?
B5 B8 1.783(8) . ?
B5 C7 1.704(7) . ?
B6 H6 1.1200 . ?
B6 B8 1.773(8) . ?
B6 B10 1.791(8) . ?
B6 C7 1.706(7) . ?
B7 H7 1.1200 . ?
B7 B8 1.779(8) . ?
B7 B9 1.791(8) . ?
B8 H8 1.1200 . ?
B8 B9 1.802(8) . ?
B8 B10 1.793(8) . ?
B9 H9 1.1200 . ?
B9 B10 1.778(8) . ?
B10 H10 1.1200 . ?
C1 C2 1.533(7) . ?
C1 P 1.780(5) . ?
C1 Si2 1.761(5) . ?
C2 C3 1.548(7) . ?
C2 C4 1.526(8) . ?
C2 C5 1.507(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.686(6) . ?
C6 P 1.964(5) . ?
C7 Si1 1.969(5) . ?
C8 C13 1.493(7) . ?
C8 N1 1.319(6) . ?
C8 N2 1.354(6) . ?
C8 Si1 2.365(5) . ?
C9 C10 1.531(6) . ?
C9 C11 1.523(7) . ?
C9 C12 1.535(6) . ?
C9 N2 1.491(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(7) . ?
C13 C18 1.379(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.536(7) . ?
C19 C21 1.537(6) . ?
C19 C22 1.517(6) . ?
C19 N1 1.489(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(7) . ?
C23 C25 1.531(6) . ?
C23 C26 1.513(7) . ?
C23 N4 1.483(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.502(6) . ?
C27 N3 1.341(6) . ?
C27 N4 1.326(6) . ?
C27 Si2 2.344(5) . ?
C28 C29 1.392(7) . ?
C28 C33 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.520(6) . ?
C34 C36 1.521(7) . ?
C34 C37 1.540(7) . ?
C34 N3 1.489(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 Si1 1.956(4) . ?
N2 Si1 1.857(4) . ?
N3 Si2 1.894(4) . ?
N4 Si2 1.884(4) . ?
P Si1 2.3432(18) . ?
Si1 Si2 2.3519(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 Si3 1.765(14) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 Si3 1.777(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 Si3 1.791(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 Si4 1.786(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 Si4 1.751(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 Si4 1.792(14) . ?
O Si3 1.571(11) . ?
O Si4 1.583(11) . ?

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
B2 B1 H1 120.8 . . ?
B5 B1 H1 121.2 . . ?
B5 B1 B2 110.1(4) . . ?
B7 B1 H1 121.6 . . ?
B7 B1 B2 60.9(3) . . ?
B7 B1 B5 61.2(3) . . ?
C6 B1 H1 122.8 . . ?
C6 B1 B2 59.5(3) . . ?
C6 B1 B5 107.1(4) . . ?
C6 B1 B7 107.2(4) . . ?
C6 B1 C7 59.3(3) . . ?
C7 B1 H1 123.0 . . ?
C7 B1 B2 107.5(4) . . ?
C7 B1 B5 58.7(3) . . ?
C7 B1 B7 106.9(4) . . ?
B1 B2 H2 122.7 . . ?
B1 B2 B7 59.0(3) . . ?
B3 B2 B1 107.1(4) . . ?
B3 B2 H2 121.2 . . ?
B3 B2 B7 108.8(4) . . ?
B3 B2 B9 60.8(3) . . ?
B7 B2 H2 122.1 . . ?
B9 B2 B1 107.5(4) . . ?
B9 B2 H2 121.6 . . ?
B9 B2 B7 60.7(3) . . ?
C6 B2 B1 58.1(3) . . ?
C6 B2 H2 124.5 . . ?
C6 B2 B3 58.8(3) . . ?
C6 B2 B7 104.7(4) . . ?
C6 B2 B9 105.7(4) . . ?
B2 B3 H3 121.7 . . ?
B2 B3 B4 107.6(4) . . ?
B2 B3 B9 59.7(3) . . ?
B2 B3 B10 107.5(4) . . ?
B4 B3 H3 122.0 . . ?
B4 B3 B9 107.3(4) . . ?
B4 B3 B10 59.6(3) . . ?
B9 B3 H3 122.5 . . ?
B9 B3 B10 59.8(3) . . ?
B10 B3 H3 122.6 . . ?
C6 B3 B2 59.3(3) . . ?
C6 B3 H3 124.1 . . ?
C6 B3 B4 58.6(3) . . ?
C6 B3 B9 105.2(4) . . ?
C6 B3 B10 105.0(4) . . ?
B3 B4 H4 121.3 . . ?
B3 B4 B6 109.1(4) . . ?
B6 B4 H4 121.7 . . ?
B10 B4 B3 60.4(3) . . ?
B10 B4 H4 122.3 . . ?
B10 B4 B6 60.6(3) . . ?
C6 B4 B3 58.7(3) . . ?
C6 B4 H4 123.6 . . ?
C6 B4 B6 106.0(4) . . ?
C6 B4 B10 105.7(4) . . ?
C6 B4 C7 59.2(3) . . ?
C7 B4 B3 106.9(4) . . ?
C7 B4 H4 123.1 . . ?
C7 B4 B6 58.5(3) . . ?
C7 B4 B10 106.2(4) . . ?
B1 B5 H5 122.4 . . ?
B1 B5 B7 59.0(3) . . ?
B1 B5 B8 106.7(4) . . ?
B6 B5 B1 107.4(4) . . ?
B6 B5 H5 121.6 . . ?
B6 B5 B7 107.8(4) . . ?
B6 B5 B8 60.2(3) . . ?
B7 B5 H5 122.5 . . ?
B8 B5 H5 122.4 . . ?
B8 B5 B7 59.8(3) . . ?
C7 B5 B1 59.2(3) . . ?
C7 B5 H5 123.5 . . ?
C7 B5 B6 59.1(3) . . ?
C7 B5 B7 105.6(4) . . ?
C7 B5 B8 105.9(4) . . ?
B4 B6 H6 122.2 . . ?
B4 B6 B10 59.4(3) . . ?
B5 B6 B4 107.5(4) . . ?
B5 B6 H6 121.3 . . ?
B5 B6 B8 60.7(3) . . ?
B5 B6 B10 108.6(4) . . ?
B8 B6 B4 107.8(4) . . ?
B8 B6 H6 121.6 . . ?
B8 B6 B10 60.4(3) . . ?
B10 B6 H6 122.1 . . ?
C7 B6 B4 58.7(3) . . ?
C7 B6 B5 58.9(3) . . ?
C7 B6 H6 124.0 . . ?
C7 B6 B8 106.2(4) . . ?
C7 B6 B10 105.4(4) . . ?
B1 B7 B2 60.1(3) . . ?
B1 B7 B5 59.9(3) . . ?
B1 B7 H7 122.3 . . ?
B1 B7 B8 107.6(4) . . ?
B1 B7 B9 107.1(4) . . ?
B2 B7 B5 108.4(4) . . ?
B2 B7 H7 121.7 . . ?
B2 B7 B8 108.1(4) . . ?
B2 B7 B9 59.2(3) . . ?
B5 B7 H7 121.4 . . ?
B5 B7 B9 108.3(4) . . ?
B8 B7 B5 60.0(3) . . ?
B8 B7 H7 121.5 . . ?
B8 B7 B9 60.6(3) . . ?
B9 B7 H7 122.0 . . ?
B5 B8 H8 122.0 . . ?
B5 B8 B9 108.0(4) . . ?
B5 B8 B10 107.2(4) . . ?
B6 B8 B5 59.2(3) . . ?
B6 B8 B7 107.3(4) . . ?
B6 B8 H8 122.0 . . ?
B6 B8 B9 107.7(4) . . ?
B6 B8 B10 60.3(3) . . ?
B7 B8 B5 60.2(3) . . ?
B7 B8 H8 122.0 . . ?
B7 B8 B9 60.0(3) . . ?
B7 B8 B10 107.1(4) . . ?
B9 B8 H8 121.8 . . ?
B10 B8 H8 122.3 . . ?
B10 B8 B9 59.3(3) . . ?
B2 B9 B3 59.6(3) . . ?
B2 B9 B7 60.1(3) . . ?
B2 B9 B8 107.8(4) . . ?
B2 B9 H9 121.9 . . ?
B2 B9 B10 107.7(4) . . ?
B3 B9 B7 107.4(4) . . ?
B3 B9 B8 108.1(4) . . ?
B3 B9 H9 121.8 . . ?
B7 B9 B8 59.4(3) . . ?
B7 B9 H9 122.3 . . ?
B8 B9 H9 121.7 . . ?
B10 B9 B3 60.1(3) . . ?
B10 B9 B7 107.2(4) . . ?
B10 B9 B8 60.1(3) . . ?
B10 B9 H9 121.9 . . ?
B3 B10 B6 108.2(4) . . ?
B3 B10 B8 108.4(4) . . ?
B3 B10 H10 121.4 . . ?
B4 B10 B3 60.0(3) . . ?
B4 B10 B6 59.9(3) . . ?
B4 B10 B8 107.3(4) . . ?
B4 B10 B9 107.8(4) . . ?
B4 B10 H10 122.1 . . ?
B6 B10 B8 59.3(3) . . ?
B6 B10 H10 121.9 . . ?
B8 B10 H10 121.8 . . ?
B9 B10 B3 60.1(3) . . ?
B9 B10 B6 108.0(4) . . ?
B9 B10 B8 60.6(3) . . ?
B9 B10 H10 121.5 . . ?
C2 C1 P 119.3(3) . . ?
C2 C1 Si2 134.1(4) . . ?
Si2 C1 P 105.6(3) . . ?
C1 C2 C3 109.1(4) . . ?
C4 C2 C1 110.9(4) . . ?
C4 C2 C3 108.1(5) . . ?
C5 C2 C1 111.6(4) . . ?
C5 C2 C3 108.7(4) . . ?
C5 C2 C4 108.3(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
B1 C6 B2 62.4(3) . . ?
B1 C6 B3 113.1(4) . . ?
B1 C6 B4 112.0(4) . . ?
B1 C6 P 103.7(3) . . ?
B2 C6 P 128.7(3) . . ?
B3 C6 B2 61.9(3) . . ?
B3 C6 P 139.9(3) . . ?
B4 C6 B2 113.0(4) . . ?
B4 C6 B3 62.7(3) . . ?
B4 C6 P 117.7(3) . . ?
C7 C6 B1 61.0(3) . . ?
C7 C6 B2 111.1(4) . . ?
C7 C6 B3 111.2(4) . . ?
C7 C6 B4 60.5(3) . . ?
C7 C6 P 100.1(3) . . ?
B1 C7 Si1 108.3(3) . . ?
B4 C7 B1 110.8(4) . . ?
B4 C7 Si1 111.9(3) . . ?
B5 C7 B1 62.1(3) . . ?
B5 C7 B4 113.3(4) . . ?
B5 C7 B6 62.0(3) . . ?
B5 C7 Si1 134.1(3) . . ?
B6 C7 B1 112.0(4) . . ?
B6 C7 B4 62.8(3) . . ?
B6 C7 Si1 138.3(3) . . ?
C6 C7 B1 59.7(3) . . ?
C6 C7 B4 60.3(3) . . ?
C6 C7 B5 110.1(3) . . ?
C6 C7 B6 110.3(3) . . ?
C6 C7 Si1 98.8(3) . . ?
C13 C8 Si1 172.4(3) . . ?
N1 C8 C13 125.0(4) . . ?
N1 C8 N2 107.2(4) . . ?
N1 C8 Si1 55.8(2) . . ?
N2 C8 C13 127.6(4) . . ?
N2 C8 Si1 51.6(2) . . ?
C10 C9 C12 110.1(4) . . ?
C11 C9 C10 107.6(4) . . ?
C11 C9 C12 107.8(4) . . ?
N2 C9 C10 111.4(4) . . ?
N2 C9 C11 110.0(4) . . ?
N2 C9 C12 109.9(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 117.9(4) . . ?
C18 C13 C8 122.7(4) . . ?
C18 C13 C14 119.3(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.8(5) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C21 110.0(4) . . ?
C22 C19 C20 110.2(4) . . ?
C22 C19 C21 108.2(4) . . ?
N1 C19 C20 111.5(4) . . ?
N1 C19 C21 111.4(4) . . ?
N1 C19 C22 105.5(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 109.3(4) . . ?
C26 C23 C24 111.4(4) . . ?
C26 C23 C25 108.8(4) . . ?
N4 C23 C24 108.6(4) . . ?
N4 C23 C25 113.5(4) . . ?
N4 C23 C26 105.2(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Si2 174.9(3) . . ?
N3 C27 C28 127.9(4) . . ?
N3 C27 Si2 53.9(2) . . ?
N4 C27 C28 124.9(4) . . ?
N4 C27 N3 107.2(4) . . ?
N4 C27 Si2 53.4(2) . . ?
C29 C28 C27 119.5(4) . . ?
C33 C28 C27 119.9(4) . . ?
C33 C28 C29 120.3(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.0(5) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C36 109.7(4) . . ?
C35 C34 C37 109.1(4) . . ?
C36 C34 C37 109.4(4) . . ?
N3 C34 C35 106.7(4) . . ?
N3 C34 C36 111.7(4) . . ?
N3 C34 C37 110.2(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 N1 C19 129.3(4) . . ?
C8 N1 Si1 90.3(3) . . ?
C19 N1 Si1 140.4(3) . . ?
C8 N2 C9 126.3(4) . . ?
C8 N2 Si1 93.6(3) . . ?
C9 N2 Si1 140.1(3) . . ?
C27 N3 C34 127.5(4) . . ?
C27 N3 Si2 91.2(3) . . ?
C34 N3 Si2 140.6(3) . . ?
C23 N4 Si2 134.3(3) . . ?
C27 N4 C23 130.4(4) . . ?
C27 N4 Si2 92.2(3) . . ?
C1 P C6 110.9(2) . . ?
C1 P Si1 89.49(16) . . ?
C6 P Si1 79.93(14) . . ?
C7 Si1 C8 105.45(18) . . ?
C7 Si1 P 80.64(14) . . ?
C7 Si1 Si2 118.53(14) . . ?
N1 Si1 C7 96.48(18) . . ?
N1 Si1 C8 33.89(15) . . ?
N1 Si1 P 175.57(13) . . ?
N1 Si1 Si2 110.56(12) . . ?
N2 Si1 C7 112.06(18) . . ?
N2 Si1 C8 34.83(16) . . ?
N2 Si1 N1 68.65(16) . . ?
N2 Si1 P 109.22(13) . . ?
N2 Si1 Si2 128.93(13) . . ?
P Si1 C8 143.65(13) . . ?
P Si1 Si2 73.84(6) . . ?
Si2 Si1 C8 127.83(12) . . ?
C1 Si2 C27 135.8(2) . . ?
C1 Si2 N3 125.3(2) . . ?
C1 Si2 N4 125.2(2) . . ?
C1 Si2 Si1 89.67(16) . . ?
C27 Si2 Si1 133.55(13) . . ?
N3 Si2 C27 34.87(16) . . ?
N3 Si2 Si1 132.90(14) . . ?
N4 Si2 C27 34.41(16) . . ?
N4 Si2 N3 69.24(17) . . ?
N4 Si2 Si1 118.71(13) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
Si3 O Si4 149.3(12) . . ?
C38 Si3 C39 112.7(12) . . ?
C38 Si3 C40 108.6(10) . . ?
C39 Si3 C40 111.1(11) . . ?
O Si3 C38 101.2(10) . . ?
O Si3 C39 110.3(11) . . ?
O Si3 C40 112.6(11) . . ?
C41 Si4 C43 116.1(12) . . ?
C42 Si4 C41 108.9(12) . . ?
C42 Si4 C43 111.5(11) . . ?
O Si4 C41 105.9(11) . . ?
O Si4 C42 109.9(10) . . ?
O Si4 C43 104.1(9) . . ?

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
B1 B2 B3 B4 0.7(6) . . . . ?
B1 B2 B3 B9 100.8(4) . . . . ?
B1 B2 B3 B10 63.5(5) . . . . ?
B1 B2 B3 C6 -33.8(4) . . . . ?
B1 B2 B7 B5 -36.7(4) . . . . ?
B1 B2 B7 B8 -100.2(4) . . . . ?
B1 B2 B7 B9 -137.5(4) . . . . ?
B1 B2 B9 B3 -100.2(4) . . . . ?
B1 B2 B9 B7 37.4(4) . . . . ?
B1 B2 B9 B8 0.8(5) . . . . ?
B1 B2 B9 B10 -62.7(5) . . . . ?
B1 B2 C6 B3 141.3(4) . . . . ?
B1 B2 C6 B4 103.7(4) . . . . ?
B1 B2 C6 C7 37.8(4) . . . . ?
B1 B2 C6 P -85.6(4) . . . . ?
B1 B5 B6 B4 1.4(5) . . . . ?
B1 B5 B6 B8 -99.7(4) . . . . ?
B1 B5 B6 B10 -61.5(5) . . . . ?
B1 B5 B6 C7 35.7(3) . . . . ?
B1 B5 B7 B2 36.8(4) . . . . ?
B1 B5 B7 B8 137.6(4) . . . . ?
B1 B5 B7 B9 99.5(4) . . . . ?
B1 B5 B8 B6 100.8(4) . . . . ?
B1 B5 B8 B7 -37.1(4) . . . . ?
B1 B5 B8 B9 0.5(5) . . . . ?
B1 B5 B8 B10 63.0(5) . . . . ?
B1 B5 C7 B4 -102.1(4) . . . . ?
B1 B5 C7 B6 -139.6(4) . . . . ?
B1 B5 C7 C6 -36.7(3) . . . . ?
B1 B5 C7 Si1 89.0(5) . . . . ?
B1 B7 B8 B5 37.7(4) . . . . ?
B1 B7 B8 B6 0.7(5) . . . . ?
B1 B7 B8 B9 -100.1(4) . . . . ?
B1 B7 B8 B10 -62.7(5) . . . . ?
B1 B7 B9 B2 -37.8(4) . . . . ?
B1 B7 B9 B3 -0.2(5) . . . . ?
B1 B7 B9 B8 100.9(4) . . . . ?
B1 B7 B9 B10 63.1(5) . . . . ?
B1 C6 C7 B4 143.7(4) . . . . ?
B1 C6 C7 B5 37.7(4) . . . . ?
B1 C6 C7 B6 104.2(4) . . . . ?
B1 C6 C7 Si1 -106.1(3) . . . . ?
B2 B1 B5 B6 63.2(5) . . . . ?
B2 B1 B5 B7 -37.6(4) . . . . ?
B2 B1 B5 B8 0.0(5) . . . . ?
B2 B1 B5 C7 98.8(4) . . . . ?
B2 B1 B7 B5 139.0(4) . . . . ?
B2 B1 B7 B8 101.2(4) . . . . ?
B2 B1 B7 B9 37.4(4) . . . . ?
B2 B1 C6 B3 -36.9(4) . . . . ?
B2 B1 C6 B4 -105.4(4) . . . . ?
B2 B1 C6 C7 -139.1(4) . . . . ?
B2 B1 C6 P 126.8(3) . . . . ?
B2 B1 C7 B4 2.8(5) . . . . ?
B2 B1 C7 B5 -103.2(4) . . . . ?
B2 B1 C7 B6 -65.2(5) . . . . ?
B2 B1 C7 C6 36.2(4) . . . . ?
B2 B1 C7 Si1 125.9(3) . . . . ?
B2 B3 B4 B6 62.8(5) . . . . ?
B2 B3 B4 B10 100.4(4) . . . . ?
B2 B3 B4 C6 -34.7(4) . . . . ?
B2 B3 B4 C7 1.0(5) . . . . ?
B2 B3 B9 B7 -37.8(4) . . . . ?
B2 B3 B9 B8 -100.4(4) . . . . ?
B2 B3 B9 B10 -138.0(4) . . . . ?
B2 B3 B10 B4 -100.5(4) . . . . ?
B2 B3 B10 B6 -63.5(5) . . . . ?
B2 B3 B10 B8 -0.7(5) . . . . ?
B2 B3 B10 B9 37.2(4) . . . . ?
B2 B3 C6 B1 37.1(4) . . . . ?
B2 B3 C6 B4 140.8(4) . . . . ?
B2 B3 C6 C7 103.4(4) . . . . ?
B2 B3 C6 P -117.8(5) . . . . ?
B2 B7 B8 B5 101.2(4) . . . . ?
B2 B7 B8 B6 64.2(5) . . . . ?
B2 B7 B8 B9 -36.7(4) . . . . ?
B2 B7 B8 B10 0.8(5) . . . . ?
B2 B7 B9 B3 37.5(4) . . . . ?
B2 B7 B9 B8 138.7(4) . . . . ?
B2 B7 B9 B10 100.9(4) . . . . ?
B2 B9 B10 B3 -37.2(4) . . . . ?
B2 B9 B10 B4 0.5(5) . . . . ?
B2 B9 B10 B6 63.8(5) . . . . ?
B2 B9 B10 B8 100.8(4) . . . . ?
B2 C6 C7 B1 -38.4(4) . . . . ?
B2 C6 C7 B4 105.3(4) . . . . ?
B2 C6 C7 B5 -0.7(5) . . . . ?
B2 C6 C7 B6 65.8(5) . . . . ?
B2 C6 C7 Si1 -144.6(3) . . . . ?
B3 B2 B7 B1 99.1(4) . . . . ?
B3 B2 B7 B5 62.4(5) . . . . ?
B3 B2 B7 B8 -1.2(5) . . . . ?
B3 B2 B7 B9 -38.5(4) . . . . ?
B3 B2 B9 B7 137.6(4) . . . . ?
B3 B2 B9 B8 100.9(4) . . . . ?
B3 B2 B9 B10 37.5(4) . . . . ?
B3 B2 C6 B1 -141.3(4) . . . . ?
B3 B2 C6 B4 -37.6(4) . . . . ?
B3 B2 C6 C7 -103.4(4) . . . . ?
B3 B2 C6 P 133.1(5) . . . . ?
B3 B4 B6 B5 -64.2(5) . . . . ?
B3 B4 B6 B8 -0.2(5) . . . . ?
B3 B4 B6 B10 37.5(4) . . . . ?
B3 B4 B6 C7 -98.6(4) . . . . ?
B3 B4 B10 B6 -138.6(4) . . . . ?
B3 B4 B10 B8 -101.6(4) . . . . ?
B3 B4 B10 B9 -37.7(4) . . . . ?
B3 B4 C6 B1 105.5(4) . . . . ?
B3 B4 C6 B2 37.3(4) . . . . ?
B3 B4 C6 C7 139.4(4) . . . . ?
B3 B4 C6 P -134.5(4) . . . . ?
B3 B4 C7 B1 -2.4(5) . . . . ?
B3 B4 C7 B5 65.2(5) . . . . ?
B3 B4 C7 B6 102.4(4) . . . . ?
B3 B4 C7 C6 -35.5(4) . . . . ?
B3 B4 C7 Si1 -123.4(4) . . . . ?
B3 B9 B10 B4 37.7(4) . . . . ?
B3 B9 B10 B6 101.0(4) . . . . ?
B3 B9 B10 B8 138.0(4) . . . . ?
B3 C6 C7 B1 -105.4(4) . . . . ?
B3 C6 C7 B4 38.3(4) . . . . ?
B3 C6 C7 B5 -67.7(5) . . . . ?
B3 C6 C7 B6 -1.1(5) . . . . ?
B3 C6 C7 Si1 148.5(3) . . . . ?
B4 B3 B9 B2 100.6(4) . . . . ?
B4 B3 B9 B7 62.9(5) . . . . ?
B4 B3 B9 B8 0.2(5) . . . . ?
B4 B3 B9 B10 -37.4(4) . . . . ?
B4 B3 B10 B6 37.0(4) . . . . ?
B4 B3 B10 B8 99.8(4) . . . . ?
B4 B3 B10 B9 137.7(4) . . . . ?
B4 B3 C6 B1 -103.7(4) . . . . ?
B4 B3 C6 B2 -140.8(4) . . . . ?
B4 B3 C6 C7 -37.4(4) . . . . ?
B4 B3 C6 P 101.4(5) . . . . ?
B4 B6 B8 B5 -100.4(4) . . . . ?
B4 B6 B8 B7 -63.0(5) . . . . ?
B4 B6 B8 B9 0.3(5) . . . . ?
B4 B6 B8 B10 37.2(4) . . . . ?
B4 B6 B10 B3 -37.0(4) . . . . ?
B4 B6 B10 B8 -138.1(4) . . . . ?
B4 B6 B10 B9 -100.5(5) . . . . ?
B4 B6 C7 B1 102.9(4) . . . . ?
B4 B6 C7 B5 141.0(4) . . . . ?
B4 B6 C7 C6 38.4(3) . . . . ?
B4 B6 C7 Si1 -93.0(5) . . . . ?
B4 C6 C7 B1 -143.7(4) . . . . ?
B4 C6 C7 B5 -106.0(4) . . . . ?
B4 C6 C7 B6 -39.5(4) . . . . ?
B4 C6 C7 Si1 110.2(3) . . . . ?
B5 B1 B2 B3 -64.4(5) . . . . ?
B5 B1 B2 B7 37.7(4) . . . . ?
B5 B1 B2 B9 -0.5(5) . . . . ?
B5 B1 B2 C6 -98.5(4) . . . . ?
B5 B1 B7 B2 -139.0(4) . . . . ?
B5 B1 B7 B8 -37.8(4) . . . . ?
B5 B1 B7 B9 -101.7(4) . . . . ?
B5 B1 C6 B2 103.6(4) . . . . ?
B5 B1 C6 B3 66.8(5) . . . . ?
B5 B1 C6 B4 -1.8(5) . . . . ?
B5 B1 C6 C7 -35.5(3) . . . . ?
B5 B1 C6 P -129.6(3) . . . . ?
B5 B1 C7 B4 106.1(4) . . . . ?
B5 B1 C7 B6 38.1(4) . . . . ?
B5 B1 C7 C6 139.5(4) . . . . ?
B5 B1 C7 Si1 -130.9(3) . . . . ?
B5 B6 B8 B7 37.5(4) . . . . ?
B5 B6 B8 B9 100.7(4) . . . . ?
B5 B6 B8 B10 137.6(4) . . . . ?
B5 B6 B10 B3 62.8(5) . . . . ?
B5 B6 B10 B4 99.8(4) . . . . ?
B5 B6 B10 B8 -38.3(4) . . . . ?
B5 B6 B10 B9 -0.8(6) . . . . ?
B5 B6 C7 B1 -38.1(4) . . . . ?
B5 B6 C7 B4 -141.0(4) . . . . ?
B5 B6 C7 C6 -102.6(4) . . . . ?
B5 B6 C7 Si1 126.0(5) . . . . ?
B5 B7 B8 B6 -37.1(4) . . . . ?
B5 B7 B8 B9 -137.9(4) . . . . ?
B5 B7 B8 B10 -100.5(4) . . . . ?
B5 B7 B9 B2 -100.9(4) . . . . ?
B5 B7 B9 B3 -63.4(5) . . . . ?
B5 B7 B9 B8 37.8(4) . . . . ?
B5 B7 B9 B10 -0.1(6) . . . . ?
B5 B8 B9 B2 -0.8(5) . . . . ?
B5 B8 B9 B3 62.2(5) . . . . ?
B5 B8 B9 B7 -37.7(4) . . . . ?
B5 B8 B9 B10 99.8(4) . . . . ?
B5 B8 B10 B3 -63.3(5) . . . . ?
B5 B8 B10 B4 0.0(5) . . . . ?
B5 B8 B10 B6 37.3(4) . . . . ?
B5 B8 B10 B9 -101.0(4) . . . . ?
B6 B4 B10 B3 138.6(4) . . . . ?
B6 B4 B10 B8 37.0(4) . . . . ?
B6 B4 B10 B9 100.9(4) . . . . ?
B6 B4 C6 B1 2.6(5) . . . . ?
B6 B4 C6 B2 -65.6(5) . . . . ?
B6 B4 C6 B3 -102.9(4) . . . . ?
B6 B4 C6 C7 36.5(3) . . . . ?
B6 B4 C6 P 122.6(3) . . . . ?
B6 B4 C7 B1 -104.8(4) . . . . ?
B6 B4 C7 B5 -37.2(4) . . . . ?
B6 B4 C7 C6 -137.9(4) . . . . ?
B6 B4 C7 Si1 134.2(3) . . . . ?
B6 B5 B7 B1 -99.9(4) . . . . ?
B6 B5 B7 B2 -63.1(5) . . . . ?
B6 B5 B7 B8 37.6(4) . . . . ?
B6 B5 B7 B9 -0.4(6) . . . . ?
B6 B5 B8 B7 -137.9(4) . . . . ?
B6 B5 B8 B9 -100.3(4) . . . . ?
B6 B5 B8 B10 -37.8(4) . . . . ?
B6 B5 C7 B1 139.6(4) . . . . ?
B6 B5 C7 B4 37.5(4) . . . . ?
B6 B5 C7 C6 102.9(4) . . . . ?
B6 B5 C7 Si1 -131.4(5) . . . . ?
B6 B8 B9 B2 -63.3(5) . . . . ?
B6 B8 B9 B3 -0.3(5) . . . . ?
B6 B8 B9 B7 -100.2(4) . . . . ?
B6 B8 B9 B10 37.3(4) . . . . ?
B6 B8 B10 B3 -100.6(4) . . . . ?
B6 B8 B10 B4 -37.3(4) . . . . ?
B6 B8 B10 B9 -138.3(4) . . . . ?
B7 B1 B2 B3 -102.1(4) . . . . ?
B7 B1 B2 B9 -38.1(4) . . . . ?
B7 B1 B2 C6 -136.2(4) . . . . ?
B7 B1 B5 B6 100.8(4) . . . . ?
B7 B1 B5 B8 37.5(4) . . . . ?
B7 B1 B5 C7 136.4(4) . . . . ?
B7 B1 C6 B2 39.3(4) . . . . ?
B7 B1 C6 B3 2.4(5) . . . . ?
B7 B1 C6 B4 -66.1(5) . . . . ?
B7 B1 C6 C7 -99.8(4) . . . . ?
B7 B1 C6 P 166.1(3) . . . . ?
B7 B1 C7 B4 66.9(5) . . . . ?
B7 B1 C7 B5 -39.2(4) . . . . ?
B7 B1 C7 B6 -1.1(5) . . . . ?
B7 B1 C7 C6 100.3(4) . . . . ?
B7 B1 C7 Si1 -170.1(3) . . . . ?
B7 B2 B3 B4 -61.7(5) . . . . ?
B7 B2 B3 B9 38.4(4) . . . . ?
B7 B2 B3 B10 1.2(5) . . . . ?
B7 B2 B3 C6 -96.2(4) . . . . ?
B7 B2 B9 B3 -137.6(4) . . . . ?
B7 B2 B9 B8 -36.6(4) . . . . ?
B7 B2 B9 B10 -100.1(4) . . . . ?
B7 B2 C6 B1 -37.9(4) . . . . ?
B7 B2 C6 B3 103.4(4) . . . . ?
B7 B2 C6 B4 65.8(5) . . . . ?
B7 B2 C6 C7 -0.1(5) . . . . ?
B7 B2 C6 P -123.5(4) . . . . ?
B7 B5 B6 B4 63.6(5) . . . . ?
B7 B5 B6 B8 -37.5(4) . . . . ?
B7 B5 B6 B10 0.7(5) . . . . ?
B7 B5 B6 C7 97.9(4) . . . . ?
B7 B5 B8 B6 137.9(4) . . . . ?
B7 B5 B8 B9 37.6(4) . . . . ?
B7 B5 B8 B10 100.1(4) . . . . ?
B7 B5 C7 B1 37.9(4) . . . . ?
B7 B5 C7 B4 -64.2(5) . . . . ?
B7 B5 C7 B6 -101.7(4) . . . . ?
B7 B5 C7 C6 1.2(5) . . . . ?
B7 B5 C7 Si1 126.9(4) . . . . ?
B7 B8 B9 B2 36.9(4) . . . . ?
B7 B8 B9 B3 99.9(4) . . . . ?
B7 B8 B9 B10 137.5(4) . . . . ?
B7 B8 B10 B3 0.0(5) . . . . ?
B7 B8 B10 B4 63.3(5) . . . . ?
B7 B8 B10 B6 100.6(4) . . . . ?
B7 B8 B10 B9 -37.7(4) . . . . ?
B7 B9 B10 B3 -100.5(4) . . . . ?
B7 B9 B10 B4 -62.8(5) . . . . ?
B7 B9 B10 B6 0.5(6) . . . . ?
B7 B9 B10 B8 37.5(4) . . . . ?
B8 B5 B6 B4 101.0(4) . . . . ?
B8 B5 B6 B10 38.2(4) . . . . ?
B8 B5 B6 C7 135.3(4) . . . . ?
B8 B5 B7 B1 -137.6(4) . . . . ?
B8 B5 B7 B2 -100.8(4) . . . . ?
B8 B5 B7 B9 -38.0(4) . . . . ?
B8 B5 C7 B1 100.3(4) . . . . ?
B8 B5 C7 B4 -1.8(5) . . . . ?
B8 B5 C7 B6 -39.3(4) . . . . ?
B8 B5 C7 C6 63.6(5) . . . . ?
B8 B5 C7 Si1 -170.7(4) . . . . ?
B8 B6 B10 B3 101.1(4) . . . . ?
B8 B6 B10 B4 138.1(4) . . . . ?
B8 B6 B10 B9 37.5(4) . . . . ?
B8 B6 C7 B1 1.5(5) . . . . ?
B8 B6 C7 B4 -101.3(4) . . . . ?
B8 B6 C7 B5 39.7(4) . . . . ?
B8 B6 C7 C6 -62.9(5) . . . . ?
B8 B6 C7 Si1 165.7(4) . . . . ?
B8 B7 B9 B2 -138.7(4) . . . . ?
B8 B7 B9 B3 -101.1(4) . . . . ?
B8 B7 B9 B10 -37.8(4) . . . . ?
B8 B9 B10 B3 -138.0(4) . . . . ?
B8 B9 B10 B4 -100.3(4) . . . . ?
B8 B9 B10 B6 -37.0(4) . . . . ?
B9 B2 B3 B4 -100.1(5) . . . . ?
B9 B2 B3 B10 -37.3(4) . . . . ?
B9 B2 B3 C6 -134.6(4) . . . . ?
B9 B2 B7 B1 137.5(4) . . . . ?
B9 B2 B7 B5 100.8(4) . . . . ?
B9 B2 B7 B8 37.3(4) . . . . ?
B9 B2 C6 B1 -101.1(4) . . . . ?
B9 B2 C6 B3 40.2(4) . . . . ?
B9 B2 C6 B4 2.6(5) . . . . ?
B9 B2 C6 C7 -63.2(5) . . . . ?
B9 B2 C6 P 173.3(3) . . . . ?
B9 B3 B4 B6 0.0(5) . . . . ?
B9 B3 B4 B10 37.5(4) . . . . ?
B9 B3 B4 C6 -97.6(4) . . . . ?
B9 B3 B4 C7 -61.9(5) . . . . ?
B9 B3 B10 B4 -137.7(4) . . . . ?
B9 B3 B10 B6 -100.7(4) . . . . ?
B9 B3 B10 B8 -37.9(4) . . . . ?
B9 B3 C6 B1 -2.5(5) . . . . ?
B9 B3 C6 B2 -39.6(4) . . . . ?
B9 B3 C6 B4 101.2(4) . . . . ?
B9 B3 C6 C7 63.8(5) . . . . ?
B9 B3 C6 P -157.4(4) . . . . ?
B9 B7 B8 B5 137.9(4) . . . . ?
B9 B7 B8 B6 100.8(4) . . . . ?
B9 B7 B8 B10 37.4(4) . . . . ?
B9 B8 B10 B3 37.7(4) . . . . ?
B9 B8 B10 B4 101.0(4) . . . . ?
B9 B8 B10 B6 138.3(4) . . . . ?
B10 B3 B4 B6 -37.5(4) . . . . ?
B10 B3 B4 C6 -135.1(4) . . . . ?
B10 B3 B4 C7 -99.4(4) . . . . ?
B10 B3 B9 B2 138.0(4) . . . . ?
B10 B3 B9 B7 100.3(4) . . . . ?
B10 B3 B9 B8 37.6(4) . . . . ?
B10 B3 C6 B1 -64.7(5) . . . . ?
B10 B3 C6 B2 -101.7(4) . . . . ?
B10 B3 C6 B4 39.0(4) . . . . ?
B10 B3 C6 C7 1.7(5) . . . . ?
B10 B3 C6 P 140.5(4) . . . . ?
B10 B4 B6 B5 -101.6(4) . . . . ?
B10 B4 B6 B8 -37.6(4) . . . . ?
B10 B4 B6 C7 -136.1(4) . . . . ?
B10 B4 C6 B1 65.9(5) . . . . ?
B10 B4 C6 B2 -2.3(5) . . . . ?
B10 B4 C6 B3 -39.6(4) . . . . ?
B10 B4 C6 C7 99.8(4) . . . . ?
B10 B4 C6 P -174.1(3) . . . . ?
B10 B4 C7 B1 -65.7(5) . . . . ?
B10 B4 C7 B5 1.8(5) . . . . ?
B10 B4 C7 B6 39.0(4) . . . . ?
B10 B4 C7 C6 -98.9(4) . . . . ?
B10 B4 C7 Si1 173.3(3) . . . . ?
B10 B6 B8 B5 -137.6(4) . . . . ?
B10 B6 B8 B7 -100.1(5) . . . . ?
B10 B6 B8 B9 -36.9(4) . . . . ?
B10 B6 C7 B1 64.6(5) . . . . ?
B10 B6 C7 B4 -38.3(4) . . . . ?
B10 B6 C7 B5 102.7(4) . . . . ?
B10 B6 C7 C6 0.1(5) . . . . ?
B10 B6 C7 Si1 -131.3(4) . . . . ?
B10 B8 B9 B2 -100.6(4) . . . . ?
B10 B8 B9 B3 -37.6(4) . . . . ?
B10 B8 B9 B7 -137.5(4) . . . . ?
C2 C1 P C6 100.6(4) . . . . ?
C2 C1 P Si1 179.6(4) . . . . ?
C2 C1 Si2 C27 8.8(6) . . . . ?
C2 C1 Si2 N3 -35.7(6) . . . . ?
C2 C1 Si2 N4 52.4(6) . . . . ?
C2 C1 Si2 Si1 178.1(5) . . . . ?
C6 B1 B2 B3 34.1(4) . . . . ?
C6 B1 B2 B7 136.2(4) . . . . ?
C6 B1 B2 B9 98.0(4) . . . . ?
C6 B1 B5 B6 0.2(5) . . . . ?
C6 B1 B5 B7 -100.6(4) . . . . ?
C6 B1 B5 B8 -63.0(5) . . . . ?
C6 B1 B5 C7 35.8(3) . . . . ?
C6 B1 B7 B2 -38.6(4) . . . . ?
C6 B1 B7 B5 100.4(4) . . . . ?
C6 B1 B7 B8 62.6(5) . . . . ?
C6 B1 B7 B9 -1.3(5) . . . . ?
C6 B1 C7 B4 -33.4(4) . . . . ?
C6 B1 C7 B5 -139.5(4) . . . . ?
C6 B1 C7 B6 -101.4(4) . . . . ?
C6 B1 C7 Si1 89.7(3) . . . . ?
C6 B2 B3 B4 34.5(4) . . . . ?
C6 B2 B3 B9 134.6(4) . . . . ?
C6 B2 B3 B10 97.3(4) . . . . ?
C6 B2 B7 B1 37.5(3) . . . . ?
C6 B2 B7 B5 0.8(5) . . . . ?
C6 B2 B7 B8 -62.8(5) . . . . ?
C6 B2 B7 B9 -100.0(4) . . . . ?
C6 B2 B9 B3 -39.3(4) . . . . ?
C6 B2 B9 B7 98.3(4) . . . . ?
C6 B2 B9 B8 61.7(5) . . . . ?
C6 B2 B9 B10 -1.8(5) . . . . ?
C6 B3 B4 B6 97.6(4) . . . . ?
C6 B3 B4 B10 135.1(4) . . . . ?
C6 B3 B4 C7 35.7(4) . . . . ?
C6 B3 B9 B2 39.4(4) . . . . ?
C6 B3 B9 B7 1.6(5) . . . . ?
C6 B3 B9 B8 -61.0(5) . . . . ?
C6 B3 B9 B10 -98.7(4) . . . . ?
C6 B3 B10 B4 -38.6(3) . . . . ?
C6 B3 B10 B6 -1.6(5) . . . . ?
C6 B3 B10 B8 61.3(5) . . . . ?
C6 B3 B10 B9 99.2(4) . . . . ?
C6 B4 B6 B5 -2.4(5) . . . . ?
C6 B4 B6 B8 61.7(4) . . . . ?
C6 B4 B6 B10 99.3(4) . . . . ?
C6 B4 B6 C7 -36.8(3) . . . . ?
C6 B4 B10 B3 38.8(4) . . . . ?
C6 B4 B10 B6 -99.9(4) . . . . ?
C6 B4 B10 B8 -62.9(5) . . . . ?
C6 B4 B10 B9 1.1(5) . . . . ?
C6 B4 C7 B1 33.1(4) . . . . ?
C6 B4 C7 B5 100.7(4) . . . . ?
C6 B4 C7 B6 137.9(4) . . . . ?
C6 B4 C7 Si1 -87.8(3) . . . . ?
C7 B1 B2 B3 -2.1(5) . . . . ?
C7 B1 B2 B7 100.0(4) . . . . ?
C7 B1 B2 B9 61.8(5) . . . . ?
C7 B1 B2 C6 -36.2(4) . . . . ?
C7 B1 B5 B6 -35.6(3) . . . . ?
C7 B1 B5 B7 -136.4(4) . . . . ?
C7 B1 B5 B8 -98.8(4) . . . . ?
C7 B1 B7 B2 -101.0(4) . . . . ?
C7 B1 B7 B5 38.0(4) . . . . ?
C7 B1 B7 B8 0.2(5) . . . . ?
C7 B1 B7 B9 -63.6(5) . . . . ?
C7 B1 C6 B2 139.1(4) . . . . ?
C7 B1 C6 B3 102.3(4) . . . . ?
C7 B1 C6 B4 33.7(3) . . . . ?
C7 B1 C6 P -94.1(3) . . . . ?
C7 B4 B6 B5 34.4(3) . . . . ?
C7 B4 B6 B8 98.4(4) . . . . ?
C7 B4 B6 B10 136.1(4) . . . . ?
C7 B4 B10 B3 100.6(4) . . . . ?
C7 B4 B10 B6 -38.1(4) . . . . ?
C7 B4 B10 B8 -1.1(5) . . . . ?
C7 B4 B10 B9 62.8(5) . . . . ?
C7 B4 C6 B1 -33.9(3) . . . . ?
C7 B4 C6 B2 -102.1(4) . . . . ?
C7 B4 C6 B3 -139.4(4) . . . . ?
C7 B4 C6 P 86.1(3) . . . . ?
C7 B5 B6 B4 -34.3(3) . . . . ?
C7 B5 B6 B8 -135.3(4) . . . . ?
C7 B5 B6 B10 -97.1(4) . . . . ?
C7 B5 B7 B1 -38.0(4) . . . . ?
C7 B5 B7 B2 -1.2(5) . . . . ?
C7 B5 B7 B8 99.6(4) . . . . ?
C7 B5 B7 B9 61.5(5) . . . . ?
C7 B5 B8 B6 38.8(4) . . . . ?
C7 B5 B8 B7 -99.1(4) . . . . ?
C7 B5 B8 B9 -61.5(5) . . . . ?
C7 B5 B8 B10 1.0(5) . . . . ?
C7 B6 B8 B5 -38.8(4) . . . . ?
C7 B6 B8 B7 -1.3(5) . . . . ?
C7 B6 B8 B9 61.9(5) . . . . ?
C7 B6 B8 B10 98.8(4) . . . . ?
C7 B6 B10 B3 0.9(5) . . . . ?
C7 B6 B10 B4 37.9(3) . . . . ?
C7 B6 B10 B8 -100.2(4) . . . . ?
C7 B6 B10 B9 -62.6(5) . . . . ?
C8 C13 C14 C15 178.6(5) . . . . ?
C8 C13 C18 C17 -178.2(4) . . . . ?
C8 N2 Si1 C7 85.5(3) . . . . ?
C8 N2 Si1 N1 -2.9(3) . . . . ?
C8 N2 Si1 P 172.9(2) . . . . ?
C8 N2 Si1 Si2 -102.7(3) . . . . ?
C9 N2 Si1 C7 -94.6(5) . . . . ?
C9 N2 Si1 C8 180.0(6) . . . . ?
C9 N2 Si1 N1 177.0(5) . . . . ?
C9 N2 Si1 P -7.1(5) . . . . ?
C9 N2 Si1 Si2 77.3(5) . . . . ?
C10 C9 N2 C8 -64.0(5) . . . . ?
C10 C9 N2 Si1 116.0(5) . . . . ?
C11 C9 N2 C8 176.8(4) . . . . ?
C11 C9 N2 Si1 -3.2(6) . . . . ?
C12 C9 N2 C8 58.3(6) . . . . ?
C12 C9 N2 Si1 -121.7(4) . . . . ?
C13 C8 N1 C19 -9.3(7) . . . . ?
C13 C8 N1 Si1 170.9(4) . . . . ?
C13 C8 N2 C9 9.5(7) . . . . ?
C13 C8 N2 Si1 -170.5(4) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C13 C18 C17 -0.7(7) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C13 -0.1(7) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
C20 C19 N1 C8 66.1(6) . . . . ?
C20 C19 N1 Si1 -114.1(5) . . . . ?
C21 C19 N1 C8 -57.2(6) . . . . ?
C21 C19 N1 Si1 122.6(4) . . . . ?
C22 C19 N1 C8 -174.3(4) . . . . ?
C22 C19 N1 Si1 5.5(6) . . . . ?
C23 N4 Si2 C1 77.7(5) . . . . ?
C23 N4 Si2 C27 -160.6(6) . . . . ?
C23 N4 Si2 N3 -163.0(5) . . . . ?
C23 N4 Si2 Si1 -34.5(5) . . . . ?
C24 C23 N4 C27 -80.7(6) . . . . ?
C24 C23 N4 Si2 73.5(5) . . . . ?
C25 C23 N4 C27 41.0(7) . . . . ?
C25 C23 N4 Si2 -164.7(4) . . . . ?
C26 C23 N4 C27 159.9(5) . . . . ?
C26 C23 N4 Si2 -45.9(6) . . . . ?
C27 C28 C29 C30 -172.3(4) . . . . ?
C27 C28 C33 C32 173.3(4) . . . . ?
C27 N3 Si2 C1 121.4(3) . . . . ?
C27 N3 Si2 N4 2.3(3) . . . . ?
C27 N3 Si2 Si1 -108.2(3) . . . . ?
C27 N4 Si2 C1 -121.6(3) . . . . ?
C27 N4 Si2 N3 -2.3(3) . . . . ?
C27 N4 Si2 Si1 126.2(2) . . . . ?
C28 C27 N3 C34 -13.3(8) . . . . ?
C28 C27 N3 Si2 174.0(4) . . . . ?
C28 C27 N4 C23 -12.2(8) . . . . ?
C28 C27 N4 Si2 -174.1(4) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C28 C33 C32 -0.4(7) . . . . ?
C29 C30 C31 C32 -1.9(7) . . . . ?
C30 C31 C32 C33 2.9(7) . . . . ?
C31 C32 C33 C28 -1.8(7) . . . . ?
C33 C28 C29 C30 1.4(7) . . . . ?
C34 N3 Si2 C1 -49.5(6) . . . . ?
C34 N3 Si2 C27 -170.9(7) . . . . ?
C34 N3 Si2 N4 -168.6(5) . . . . ?
C34 N3 Si2 Si1 80.9(5) . . . . ?
C35 C34 N3 C27 -178.1(4) . . . . ?
C35 C34 N3 Si2 -9.5(7) . . . . ?
C36 C34 N3 C27 62.1(6) . . . . ?
C36 C34 N3 Si2 -129.4(4) . . . . ?
C37 C34 N3 C27 -59.8(6) . . . . ?
C37 C34 N3 Si2 108.8(5) . . . . ?
N1 C8 C13 C14 -88.6(6) . . . . ?
N1 C8 C13 C18 88.9(6) . . . . ?
N1 C8 N2 C9 -175.7(4) . . . . ?
N1 C8 N2 Si1 4.3(4) . . . . ?
N2 C8 C13 C14 85.3(6) . . . . ?
N2 C8 C13 C18 -97.2(6) . . . . ?
N2 C8 N1 C19 175.8(4) . . . . ?
N2 C8 N1 Si1 -4.0(3) . . . . ?
N3 C27 C28 C29 -89.7(6) . . . . ?
N3 C27 C28 C33 96.5(6) . . . . ?
N3 C27 N4 C23 165.0(4) . . . . ?
N3 C27 N4 Si2 3.2(4) . . . . ?
N4 C27 C28 C29 87.0(6) . . . . ?
N4 C27 C28 C33 -86.8(6) . . . . ?
N4 C27 N3 C34 169.6(4) . . . . ?
N4 C27 N3 Si2 -3.2(4) . . . . ?
P C1 C2 C3 -56.9(6) . . . . ?
P C1 C2 C4 62.1(5) . . . . ?
P C1 C2 C5 -177.0(3) . . . . ?
P C1 Si2 C27 -159.0(2) . . . . ?
P C1 Si2 N3 156.53(19) . . . . ?
P C1 Si2 N4 -115.3(2) . . . . ?
P C1 Si2 Si1 10.4(2) . . . . ?
P C6 C7 B1 100.2(3) . . . . ?
P C6 C7 B4 -116.1(3) . . . . ?
P C6 C7 B5 137.9(3) . . . . ?
P C6 C7 B6 -155.6(3) . . . . ?
P C6 C7 Si1 -6.0(3) . . . . ?
Si1 C8 N1 C19 179.9(5) . . . . ?
Si1 C8 N2 C9 -180.0(5) . . . . ?
Si2 C1 C2 C3 136.7(5) . . . . ?
Si2 C1 C2 C4 -104.3(5) . . . . ?
Si2 C1 C2 C5 16.6(7) . . . . ?
Si2 C1 P C6 -89.4(3) . . . . ?
Si2 C1 P Si1 -10.4(2) . . . . ?
Si2 C27 N3 C34 172.7(5) . . . . ?
Si2 C27 N4 C23 161.9(6) . . . . ?
Si3 O Si4 C41 87(3) . . . . ?
Si3 O Si4 C42 -30(3) . . . . ?
Si3 O Si4 C43 -150(2) . . . . ?
Si4 O Si3 C38 -149(2) . . . . ?
Si4 O Si3 C39 -29(3) . . . . ?
Si4 O Si3 C40 96(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '7.0 cm'
_STOE_detector_size_y            '8.4 cm'
_STOE_evaluation_integration_A   5.0
_STOE_evaluation_integration_B   -2.0
_STOE_evaluation_integration_EMS 0.015
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 83.6
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 63.1
_STOE_evaluation_LANA_max_2theta_desired 63.1
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 31364
_STOE_evaluation_LANA_number_refls_outliers 5343
_STOE_evaluation_LANA_number_refls_total 36707
_STOE_evaluation_LANA_number_refls_unique 13550
_STOE_evaluation_LANA_number_refls_written 31364
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.1   12.9   19.7   26.5   33.3   40.1   46.9   53.7   60.5
#----------------------------------------------------------------------------
<Resolution>    5.39   3.06   2.02   1.55   1.23   1.03   0.89   0.79   0.72
N(total)         311   1159   2722   4324   5285   6681   7389   7209   1627
<Redundancy>     3.6    3.4    3.7    3.3    2.7    2.5    2.2    1.9    1.2
Complet. [%%]   100.0  100.0  100.0   99.8   99.9  100.0   99.9   95.0   35.9
<I/sigma>       83.7   36.2   14.5    9.5    5.8    3.1    1.5    0.9    0.4
R(int)         0.050  0.029  0.039  0.053  0.079  0.140  0.253  0.356  0.590
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     XF-SiBSi-tBuCP
_STOE_measurement_max_exposure_per_frame '90.0 s'
_STOE_measurement_mean_exposure_per_frame '90.0 s'
_STOE_measurement_min_exposure_per_frame '90.0 s'
_STOE_measurement_total_exposure_time '7.0 h'
_STOE_measurement_total_frame_number 280
_STOE_measurement_total_run_number 4
_STOE_measurement_tube_power     '50.0 W'
