# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_tw170804_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2190728'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl, C22 H40 N6 P'
_chemical_formula_sum            'C22 H40 Cl N6 P'
_chemical_formula_weight         455.02
_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'
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      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                   10.3440(2)
_cell_length_b                   10.8041(2)
_cell_length_c                   12.4387(2)
_cell_angle_alpha                66.9530(10)
_cell_angle_beta                 81.9680(10)
_cell_angle_gamma                84.7670(10)
_cell_volume                     1265.60(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1385 before and 0.0288 after correction. The Ratio of minimum to maximum transmission is 0.9223. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.576
_exptl_crystal_size_min          0.432
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5847
_reflns_number_total             6269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.5130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6(0.016) H5(0.016) H4(0.019) H17A(0.026) H17B(0.026) H17C(0.026)
 H3(0.019) H15A(0.027) H15B(0.027) H15C(0.027) H22A(0.026) H22B(0.026)
 H22C(0.026) H11A(0.028) H11B(0.028) H11C(0.028) H14A(0.029) H14B(0.029)
 H14C(0.029) H19A(0.027) H19B(0.027) H19C(0.027) H20A(0.028) H20B(0.028)
 H20C(0.028) H18A(0.031) H18B(0.031) H18C(0.031) H13A(0.032) H13B(0.032)
 H13C(0.032) H16A(0.028) H16B(0.028) H16C(0.028) H21A(0.03) H21B(0.03)
 H21C(0.03) H12A(0.032) H12B(0.032) H12C(0.032)
 Fixed X: H6(0.5902) H5(0.6301) H4(0.7318) H17A(0.9578) H17B(0.9222)
 H17C(0.8881) H3(0.7747) H15A(0.6469) H15B(0.6378) H15C(0.5688) H22A(0.4887)
 H22B(0.5663) H22C(0.5915) H11A(0.9559) H11B(0.9208) H11C(0.8099) H14A(0.9705)
 H14B(0.8929) H14C(0.8938) H19A(0.6472) H19B(0.679) H19C(0.5714) H20A(0.8308)
 H20B(0.8119) H20C(0.8822) H18A(0.6862) H18B(0.8029) H18C(0.8341) H13A(0.6645)
 H13B(0.7646) H13C(0.718) H16A(0.6855) H16B(0.7714) H16C(0.8415) H21A(0.7235)
 H21B(0.6527) H21C(0.5698) H12A(0.9554) H12B(1.0088) H12C(1.0451)
 Fixed Y: H6(0.3221) H5(0.565) H4(0.3073) H17A(0.608) H17B(0.7441)
 H17C(0.6018) H3(0.5487) H15A(0.1846) H15B(0.0389) H15C(0.1676) H22A(0.1738)
 H22B(0.041) H22C(0.1836) H11A(0.6882) H11B(0.8251) H11C(0.7518) H14A(0.1363)
 H14B(0.019) H14C(0.1652) H19A(0.6646) H19B(0.8124) H19C(0.7282) H20A(0.157)
 H20B(0.0135) H20C(0.1294) H18A(0.7609) H18B(0.8382) H18C(0.7064) H13A(0.7343)
 H13B(0.8181) H13C(0.676) H16A(0.0987) H16B(-0.0197) H16C(0.0986) H21A(0.101)
 H21B(-0.0119) H21C(0.1158) H12A(0.5949) H12B(0.7305) H12C(0.5886)
 Fixed Z: H6(0.9035) H5(0.8096) H4(0.0427) H17A(0.5659) H17B(0.4595)
 H17C(0.4611) H3(-0.0386) H15A(0.4193) H15B(0.4163) H15C(0.3239) H22A(0.7368)
 H22B(0.731) H22C(0.6252) H11A(-0.0493) H11B(-0.0286) H11C(-0.0568)
 H14A(0.2882) H14B(0.3937) H14C(0.3975) H19A(0.4515) H19B(0.4384) H19C(0.5403)
 H20A(0.6429) H20B(0.7488) H20C(0.7661) H18A(0.687) H18B(0.5921) H18C(0.7041)
 H13A(0.1208) H13B(0.1502) H13C(0.2467) H16A(0.1695) H16B(0.2557) H16C(0.1453)
 H21A(0.9427) H21B(0.9216) H21C(0.9329) H12A(0.262) H12B(0.1597) H12C(0.1483)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.44336(2) 0.23647(2) 0.10565(2) 0.01566(6) Uani 1 1 d . . . . .
P1 P 0.71399(2) 0.41724(2) 0.43374(2) 0.01235(6) Uani 1 1 d . . . . .
N5 N 0.68276(8) 0.30917(8) 0.74652(7) 0.01186(15) Uani 1 1 d . . . . .
N6 N 0.71868(8) 0.52562(8) 0.66287(7) 0.01143(15) Uani 1 1 d . . . . .
N4 N 0.81357(8) 0.52023(8) 0.13070(7) 0.01217(16) Uani 1 1 d . . . . .
N3 N 0.77458(8) 0.30475(8) 0.20335(7) 0.01242(16) Uani 1 1 d . . . . .
N1 N 0.82618(8) 0.39842(8) 0.33899(7) 0.01380(16) Uani 1 1 d . . . . .
N2 N 0.78491(8) 0.39190(8) 0.54608(7) 0.01357(16) Uani 1 1 d . . . . .
C1 C 0.80422(9) 0.40762(9) 0.23170(8) 0.01185(17) Uani 1 1 d . . . . .
C6 C 0.63237(10) 0.36774(10) 0.82657(8) 0.01339(18) Uani 1 1 d . . . . .
H6 H 0.5902 0.3221 0.9035 0.016 Uiso 1 1 calc R . . . .
C5 C 0.65419(10) 0.50032(10) 0.77540(8) 0.01331(18) Uani 1 1 d . . . . .
H5 H 0.6301 0.5650 0.8096 0.016 Uiso 1 1 calc R . . . .
C2 C 0.73009(9) 0.40856(9) 0.64463(8) 0.01161(17) Uani 1 1 d . . . . .
C4 C 0.75647(10) 0.35653(10) 0.08480(9) 0.01608(19) Uani 1 1 d . . . . .
H4 H 0.7318 0.3073 0.0427 0.019 Uiso 1 1 calc R . . . .
C10 C 0.68092(10) 0.16119(9) 0.77118(8) 0.01253(18) Uani 1 1 d . . . . .
C17 C 0.89412(10) 0.65321(10) 0.50989(9) 0.0175(2) Uani 1 1 d . . . . .
H17A H 0.9578 0.6080 0.5659 0.026 Uiso 1 1 calc GR . . . .
H17B H 0.9222 0.7441 0.4595 0.026 Uiso 1 1 calc GR . . . .
H17C H 0.8881 0.6018 0.4611 0.026 Uiso 1 1 calc GR . . . .
C9 C 0.76052(9) 0.66211(9) 0.57705(8) 0.01230(18) Uani 1 1 d . . . . .
C3 C 0.77998(10) 0.48807(10) 0.04046(9) 0.01619(19) Uani 1 1 d . . . . .
H3 H 0.7747 0.5487 -0.0386 0.019 Uiso 1 1 calc R . . . .
C7 C 0.85480(10) 0.65645(10) 0.11522(9) 0.01438(18) Uani 1 1 d . . . . .
C8 C 0.76973(10) 0.15822(9) 0.28259(8) 0.01378(18) Uani 1 1 d . . . . .
C15 C 0.64459(10) 0.13526(10) 0.36821(9) 0.0182(2) Uani 1 1 d . . . . .
H15A H 0.6469 0.1846 0.4193 0.027 Uiso 1 1 calc GR . . . .
H15B H 0.6378 0.0389 0.4163 0.027 Uiso 1 1 calc GR . . . .
H15C H 0.5688 0.1676 0.3239 0.027 Uiso 1 1 calc GR . . . .
C22 C 0.57211(10) 0.13778(10) 0.71061(9) 0.0176(2) Uani 1 1 d . . . . .
H22A H 0.4887 0.1738 0.7368 0.026 Uiso 1 1 calc GR . . . .
H22B H 0.5663 0.0410 0.7310 0.026 Uiso 1 1 calc GR . . . .
H22C H 0.5915 0.1836 0.6252 0.026 Uiso 1 1 calc GR . . . .
C11 C 0.88839(11) 0.73770(11) -0.01679(9) 0.0186(2) Uani 1 1 d . . . . .
H11A H 0.9559 0.6882 -0.0493 0.028 Uiso 1 1 calc GR . . . .
H11B H 0.9208 0.8251 -0.0286 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.8099 0.7518 -0.0568 0.028 Uiso 1 1 calc GR . . . .
C14 C 0.89280(11) 0.11586(11) 0.34621(10) 0.0195(2) Uani 1 1 d . . . . .
H14A H 0.9705 0.1363 0.2882 0.029 Uiso 1 1 calc GR . . . .
H14B H 0.8929 0.0190 0.3937 0.029 Uiso 1 1 calc GR . . . .
H14C H 0.8938 0.1652 0.3975 0.029 Uiso 1 1 calc GR . . . .
C19 C 0.65511(10) 0.72220(10) 0.49439(9) 0.0181(2) Uani 1 1 d . . . . .
H19A H 0.6472 0.6646 0.4515 0.027 Uiso 1 1 calc GR . . . .
H19B H 0.6790 0.8124 0.4384 0.027 Uiso 1 1 calc GR . . . .
H19C H 0.5714 0.7282 0.5403 0.027 Uiso 1 1 calc GR . . . .
C20 C 0.81339(10) 0.11072(11) 0.72838(10) 0.0186(2) Uani 1 1 d . . . . .
H20A H 0.8308 0.1570 0.6429 0.028 Uiso 1 1 calc GR . . . .
H20B H 0.8119 0.0135 0.7488 0.028 Uiso 1 1 calc GR . . . .
H20C H 0.8822 0.1294 0.7661 0.028 Uiso 1 1 calc GR . . . .
C18 C 0.77195(12) 0.74977(11) 0.64630(9) 0.0209(2) Uani 1 1 d . . . . .
H18A H 0.6862 0.7609 0.6870 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.8029 0.8382 0.5921 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.8341 0.7064 0.7041 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.74020(12) 0.72758(11) 0.16247(10) 0.0212(2) Uani 1 1 d . . . . .
H13A H 0.6645 0.7343 0.1208 0.032 Uiso 1 1 calc GR . . . .
H13B H 0.7646 0.8181 0.1502 0.032 Uiso 1 1 calc GR . . . .
H13C H 0.7180 0.6760 0.2467 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.76678(11) 0.07662(10) 0.20643(9) 0.0188(2) Uani 1 1 d . . . . .
H16A H 0.6855 0.0987 0.1695 0.028 Uiso 1 1 calc GR . . . .
H16B H 0.7714 -0.0197 0.2557 0.028 Uiso 1 1 calc GR . . . .
H16C H 0.8415 0.0986 0.1453 0.028 Uiso 1 1 calc GR . . . .
C21 C 0.65435(12) 0.08466(10) 0.90398(9) 0.0197(2) Uani 1 1 d . . . . .
H21A H 0.7235 0.1010 0.9427 0.030 Uiso 1 1 calc GR . . . .
H21B H 0.6527 -0.0119 0.9216 0.030 Uiso 1 1 calc GR . . . .
H21C H 0.5698 0.1158 0.9329 0.030 Uiso 1 1 calc GR . . . .
C12 C 0.97704(11) 0.64127(11) 0.17687(10) 0.0212(2) Uani 1 1 d . . . . .
H12A H 0.9554 0.5949 0.2620 0.032 Uiso 1 1 calc GR . . . .
H12B H 1.0088 0.7305 0.1597 0.032 Uiso 1 1 calc GR . . . .
H12C H 1.0451 0.5886 0.1483 0.032 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.5936(9) . ?
P1 N2 1.5862(8) . ?
N5 C6 1.3970(12) . ?
N5 C2 1.3623(12) . ?
N5 C10 1.5069(12) . ?
N6 C5 1.3970(12) . ?
N6 C2 1.3620(12) . ?
N6 C9 1.5021(12) . ?
N4 C1 1.3633(12) . ?
N4 C3 1.3921(12) . ?
N4 C7 1.5016(12) . ?
N3 C1 1.3611(12) . ?
N3 C4 1.3910(12) . ?
N3 C8 1.5031(12) . ?
N1 C1 1.3488(12) . ?
N2 C2 1.3478(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.3465(14) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.3398(14) . ?
C10 C22 1.5284(13) . ?
C10 C20 1.5315(14) . ?
C10 C21 1.5275(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C9 1.5274(13) . ?
C9 C19 1.5261(13) . ?
C9 C18 1.5299(14) . ?
C3 H3 0.9500 . ?
C7 C11 1.5347(13) . ?
C7 C13 1.5277(14) . ?
C7 C12 1.5324(14) . ?
C8 C15 1.5291(14) . ?
C8 C14 1.5323(14) . ?
C8 C16 1.5305(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N2 P1 N1 105.17(5) . . ?
C6 N5 C10 124.55(8) . . ?
C2 N5 C6 108.23(8) . . ?
C2 N5 C10 127.21(8) . . ?
C5 N6 C9 124.22(8) . . ?
C2 N6 C5 108.42(8) . . ?
C2 N6 C9 127.29(8) . . ?
C1 N4 C3 108.25(8) . . ?
C1 N4 C7 127.32(8) . . ?
C3 N4 C7 124.42(8) . . ?
C1 N3 C4 108.34(8) . . ?
C1 N3 C8 126.84(8) . . ?
C4 N3 C8 124.72(8) . . ?
C1 N1 P1 123.46(7) . . ?
C2 N2 P1 125.98(7) . . ?
N3 C1 N4 107.40(8) . . ?
N1 C1 N4 126.30(9) . . ?
N1 C1 N3 126.24(9) . . ?
N5 C6 H6 126.0 . . ?
C5 C6 N5 107.91(8) . . ?
C5 C6 H6 126.0 . . ?
N6 C5 H5 126.2 . . ?
C6 C5 N6 107.62(8) . . ?
C6 C5 H5 126.2 . . ?
N6 C2 N5 107.63(8) . . ?
N2 C2 N5 125.84(9) . . ?
N2 C2 N6 126.43(9) . . ?
N3 C4 H4 126.0 . . ?
C3 C4 N3 107.94(9) . . ?
C3 C4 H4 126.0 . . ?
N5 C10 C22 109.12(8) . . ?
N5 C10 C20 110.59(8) . . ?
N5 C10 C21 108.38(8) . . ?
C22 C10 C20 110.66(8) . . ?
C21 C10 C22 109.66(8) . . ?
C21 C10 C20 108.40(8) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
N6 C9 C17 111.25(8) . . ?
N6 C9 C19 107.72(8) . . ?
N6 C9 C18 108.19(8) . . ?
C17 C9 C18 107.91(8) . . ?
C19 C9 C17 111.75(8) . . ?
C19 C9 C18 109.97(8) . . ?
N4 C3 H3 126.1 . . ?
C4 C3 N4 107.89(8) . . ?
C4 C3 H3 126.1 . . ?
N4 C7 C11 108.14(8) . . ?
N4 C7 C13 108.57(8) . . ?
N4 C7 C12 109.80(8) . . ?
C13 C7 C11 109.03(8) . . ?
C13 C7 C12 112.56(9) . . ?
C12 C7 C11 108.64(8) . . ?
N3 C8 C15 109.15(8) . . ?
N3 C8 C14 109.31(8) . . ?
N3 C8 C16 108.28(8) . . ?
C15 C8 C14 112.26(8) . . ?
C15 C8 C16 108.82(8) . . ?
C16 C8 C14 108.95(8) . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_original_sample_id tw212
_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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2190730'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H49 N6 P Si'
_chemical_formula_sum            'C26 H49 N6 P Si'
_chemical_formula_weight         504.77
_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                   10.4710(2)
_cell_length_b                   11.9664(3)
_cell_length_c                   12.7029(3)
_cell_angle_alpha                79.3550(10)
_cell_angle_beta                 73.7850(10)
_cell_angle_gamma                74.4050(10)
_cell_volume                     1461.71(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8128.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.087
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.965
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5587
_reflns_number_total             7013
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0463
_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)+(0.0525P)²+0.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1216
_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, All C(H,H,H,H,H,H) groups
2. Others
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C20B)=1-FVAR(1)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C20A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C15(H15)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C17B(H17A,H17B,H17C), C19A(H19A,H19B,
 H19C), C18B(H18A,H18B,H18C), C17A(H17D,H17E,H17F), C19B(H19D,H19E,H19F),
 C18A(H18D,H18E,H18F), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C23(H23D,H23E,H23F), C23(H23A,H23B,H23C), C21A(H21A,H21B,H21C),
 C22A(H22A,H22B,H22C), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F)
;
_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
P1 P 0.63439(4) 0.72612(4) 0.24704(3) 0.01713(11) Uani 1 1 d . . . . .
N5 N 0.85364(14) 0.44084(11) 0.32465(10) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.32743(14) 0.92995(12) 0.23394(11) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.41051(14) 0.85450(11) 0.07717(11) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.48027(15) 0.73954(12) 0.23755(12) 0.0220(3) Uani 1 1 d . . . . .
C13 C 0.75204(16) 0.53335(13) 0.36537(12) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.32400(17) 0.96238(14) 0.05763(13) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.3044 0.9974 -0.0113 0.023 Uiso 1 1 calc R U . . .
C16 C 0.88576(17) 0.39753(14) 0.21529(13) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.41454(16) 0.83543(14) 0.18601(13) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.27333(17) 1.00801(14) 0.15341(14) 0.0202(3) Uani 1 1 d . . . . .
H4 H 0.2109 1.0813 0.1644 0.024 Uiso 1 1 calc R U . . .
C5 C 0.46424(17) 0.76399(14) -0.00133(13) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.4098(2) 0.95465(17) 0.39124(15) 0.0285(4) Uani 1 1 d . . . . .
H11A H 0.4466 1.0195 0.3453 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4804 0.8818 0.3833 0.043 Uiso 1 1 calc R U . . .
H11C H 0.3811 0.9694 0.4687 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3880(2) 0.66611(16) 0.04427(16) 0.0284(4) Uani 1 1 d . . . . .
H6A H 0.4050 0.6308 0.1165 0.043 Uiso 1 1 calc R U . . .
H6B H 0.4203 0.6065 -0.0066 0.043 Uiso 1 1 calc R U . . .
H6C H 0.2897 0.6983 0.0521 0.043 Uiso 1 1 calc R U . . .
C7 C 0.61749(19) 0.71576(16) -0.01575(17) 0.0297(4) Uani 1 1 d . . . . .
H7A H 0.6629 0.7806 -0.0296 0.045 Uiso 1 1 calc R U . . .
H7B H 0.6533 0.6699 -0.0784 0.045 Uiso 1 1 calc R U . . .
H7C H 0.6349 0.6657 0.0515 0.045 Uiso 1 1 calc R U . . .
C9 C 0.28744(19) 0.94401(16) 0.35469(14) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.4354(2) 0.82149(18) -0.11224(15) 0.0361(5) Uani 1 1 d . . . . .
H8A H 0.3365 0.8494 -0.1038 0.054 Uiso 1 1 calc R U . . .
H8B H 0.4719 0.7645 -0.1658 0.054 Uiso 1 1 calc R U . . .
H8C H 0.4791 0.8876 -0.1386 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1761(2) 1.0558(2) 0.37356(16) 0.0366(5) Uani 1 1 d . . . . .
H12A H 0.0968 1.0507 0.3496 0.055 Uiso 1 1 calc R U . . .
H12B H 0.2112 1.1229 0.3309 0.055 Uiso 1 1 calc R U . . .
H12C H 0.1487 1.0657 0.4522 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2292(3) 0.8407(2) 0.41905(16) 0.0444(6) Uani 1 1 d . . . . .
H10A H 0.2021 0.8490 0.4981 0.067 Uiso 1 1 calc R U . . .
H10B H 0.2987 0.7680 0.4060 0.067 Uiso 1 1 calc R U . . .
H10C H 0.1492 0.8387 0.3944 0.067 Uiso 1 1 calc R U . . .
C17B C 0.8000(4) 0.4691(3) 0.1396(3) 0.0197(8) Uani 0.485(3) 1 d . . P A 2
H17A H 0.8230 0.4322 0.0719 0.030 Uiso 0.485(3) 1 calc R U P A 2
H17B H 0.8175 0.5477 0.1211 0.030 Uiso 0.485(3) 1 calc R U P A 2
H17C H 0.7032 0.4744 0.1761 0.030 Uiso 0.485(3) 1 calc R U P A 2
C19A C 1.0047(4) 0.2941(3) 0.2063(3) 0.0271(8) Uani 0.515(3) 1 d . . P A 1
H19A H 0.9793 0.2290 0.2603 0.041 Uiso 0.515(3) 1 calc R U P A 1
H19B H 1.0821 0.3146 0.2211 0.041 Uiso 0.515(3) 1 calc R U P A 1
H19C H 1.0307 0.2711 0.1317 0.041 Uiso 0.515(3) 1 calc R U P A 1
C18B C 1.0348(4) 0.3757(3) 0.1617(3) 0.0200(8) Uani 0.485(3) 1 d . . P A 2
H18A H 1.0528 0.3413 0.0933 0.030 Uiso 0.485(3) 1 calc R U P A 2
H18B H 1.0858 0.3219 0.2119 0.030 Uiso 0.485(3) 1 calc R U P A 2
H18C H 1.0637 0.4498 0.1447 0.030 Uiso 0.485(3) 1 calc R U P A 2
C17A C 0.7661(4) 0.3770(3) 0.1886(3) 0.0280(8) Uani 0.515(3) 1 d . . P A 1
H17D H 0.6920 0.4476 0.1962 0.042 Uiso 0.515(3) 1 calc R U P A 1
H17E H 0.7355 0.3118 0.2394 0.042 Uiso 0.515(3) 1 calc R U P A 1
H17F H 0.7913 0.3581 0.1126 0.042 Uiso 0.515(3) 1 calc R U P A 1
C19B C 0.8452(4) 0.2729(3) 0.2472(3) 0.0195(7) Uani 0.485(3) 1 d . . P A 2
H19D H 0.7478 0.2842 0.2839 0.029 Uiso 0.485(3) 1 calc R U P A 2
H19E H 0.8992 0.2226 0.2971 0.029 Uiso 0.485(3) 1 calc R U P A 2
H19F H 0.8640 0.2360 0.1800 0.029 Uiso 0.485(3) 1 calc R U P A 2
C18A C 0.9401(4) 0.5009(3) 0.1289(3) 0.0302(9) Uani 0.515(3) 1 d . . P A 1
H18D H 0.9659 0.4789 0.0539 0.045 Uiso 0.515(3) 1 calc R U P A 1
H18E H 1.0199 0.5140 0.1465 0.045 Uiso 0.515(3) 1 calc R U P A 1
H18F H 0.8677 0.5727 0.1337 0.045 Uiso 0.515(3) 1 calc R U P A 1
Si1 Si 0.88832(5) 0.83348(4) 0.19375(4) 0.02060(12) Uani 1 1 d . . . . .
C1 C 0.7226(2) 0.82084(18) 0.19397(16) 0.0330(5) Uani 1 1 d . . . . .
C25 C 0.9967(2) 0.84408(17) 0.04958(15) 0.0296(4) Uani 1 1 d . . . . .
H25A H 1.0225 0.7677 0.0223 0.044 Uiso 1 1 calc R U . . .
H25B H 1.0793 0.8683 0.0488 0.044 Uiso 1 1 calc R U . . .
H25C H 0.9451 0.9018 0.0020 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9970(2) 0.7132(2) 0.27115(19) 0.0481(6) Uani 1 1 d . . . . .
H24A H 0.9543 0.7105 0.3505 0.072 Uiso 1 1 calc R U . . .
H24B H 1.0881 0.7284 0.2568 0.072 Uiso 1 1 calc R U . . .
H24C H 1.0050 0.6382 0.2464 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8759(2) 0.9691(2) 0.2528(2) 0.0521(7) Uani 1 1 d . . . . .
H26A H 0.8287 1.0371 0.2109 0.078 Uiso 1 1 calc R U . . .
H26B H 0.9679 0.9774 0.2482 0.078 Uiso 1 1 calc R U . . .
H26C H 0.8246 0.9638 0.3302 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7007(2) 0.73072(15) 0.51930(15) 0.0260(4) Uani 1 1 d . . . . .
H23D H 0.6373 0.7897 0.5651 0.039 Uiso 0.485(3) 1 calc R U P A 2
H23E H 0.7054 0.7594 0.4412 0.039 Uiso 0.485(3) 1 calc R U P A 2
H23F H 0.7917 0.7155 0.5330 0.039 Uiso 0.485(3) 1 calc R U P A 2
H23A H 0.6430 0.7826 0.5743 0.039 Uiso 0.515(3) 1 calc R U P A 1
H23B H 0.6741 0.7574 0.4491 0.039 Uiso 0.515(3) 1 calc R U P A 1
H23C H 0.7966 0.7321 0.5088 0.039 Uiso 0.515(3) 1 calc R U P A 1
C21A C 0.7234(6) 0.5645(4) 0.6671(4) 0.0294(10) Uani 0.515(3) 1 d . . P A 1
H21A H 0.8198 0.5641 0.6571 0.044 Uiso 0.515(3) 1 calc R U P A 1
H21B H 0.7100 0.4849 0.6913 0.044 Uiso 0.515(3) 1 calc R U P A 1
H21C H 0.6667 0.6156 0.7230 0.044 Uiso 0.515(3) 1 calc R U P A 1
C22A C 0.5344(6) 0.6071(6) 0.5748(5) 0.0343(13) Uani 0.515(3) 1 d . . P A 1
H22A H 0.4764 0.6610 0.6279 0.051 Uiso 0.515(3) 1 calc R U P A 1
H22B H 0.5221 0.5278 0.6030 0.051 Uiso 0.515(3) 1 calc R U P A 1
H22C H 0.5088 0.6312 0.5041 0.051 Uiso 0.515(3) 1 calc R U P A 1
C21B C 0.6561(6) 0.5637(5) 0.6672(4) 0.0339(12) Uani 0.485(3) 1 d . . P A 2
H21D H 0.7490 0.5548 0.6750 0.051 Uiso 0.485(3) 1 calc R U P A 2
H21E H 0.6329 0.4873 0.6840 0.051 Uiso 0.485(3) 1 calc R U P A 2
H21F H 0.5914 0.6166 0.7186 0.051 Uiso 0.485(3) 1 calc R U P A 2
C22B C 0.5000(6) 0.6337(5) 0.5423(5) 0.0231(11) Uani 0.485(3) 1 d . . P A 2
H22D H 0.4416 0.6942 0.5884 0.035 Uiso 0.485(3) 1 calc R U P A 2
H22E H 0.4695 0.5606 0.5686 0.035 Uiso 0.485(3) 1 calc R U P A 2
H22F H 0.4941 0.6585 0.4655 0.035 Uiso 0.485(3) 1 calc R U P A 2
C20B C 0.6485(12) 0.6142(11) 0.5492(11) 0.0166(19) Uani 0.485(3) 1 d . . P A 2
N4 N 0.66066(15) 0.60060(12) 0.31681(14) 0.0260(3) Uani 1 1 d . . . . .
N6 N 0.75752(16) 0.53001(12) 0.47305(11) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.9192(2) 0.38314(15) 0.40660(14) 0.0274(4) Uani 1 1 d . . . . .
H14 H 0.9928 0.3160 0.4000 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8616(2) 0.43788(15) 0.49616(15) 0.0358(5) Uani 1 1 d . . . . .
H15 H 0.8877 0.4171 0.5644 0.043 Uiso 1 1 calc R U . . .
C20A C 0.6828(12) 0.6093(12) 0.5585(12) 0.0200(18) Uani 0.515(3) 1 d . . 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
P1 N1 1.6146(14) . ?
P1 C1 1.5891(19) . ?
P1 N4 1.5935(15) . ?
N5 C13 1.3769(19) . ?
N5 C16 1.4910(19) . ?
N5 C14 1.3823(19) . ?
N3 C2 1.368(2) . ?
N3 C4 1.388(2) . ?
N3 C9 1.502(2) . ?
N2 C3 1.388(2) . ?
N2 C2 1.3698(19) . ?
N2 C5 1.4973(19) . ?
N1 C2 1.330(2) . ?
C13 N4 1.295(2) . ?
C13 N6 1.3778(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(2) . ?
C16 C17B 1.493(3) . ?
C16 C19A 1.497(4) . ?
C16 C18B 1.490(4) . ?
C16 C17A 1.476(4) . ?
C16 C19B 1.609(4) . ?
C16 C18A 1.608(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.529(2) . ?
C5 C7 1.523(2) . ?
C5 C8 1.522(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C9 1.521(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C12 1.527(3) . ?
C9 C10 1.524(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Si1 C1 1.7809(19) . ?
Si1 C25 1.8678(19) . ?
Si1 C24 1.885(2) . ?
Si1 C26 1.869(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C20B 1.576(12) . ?
C23 C20A 1.491(14) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C20A 1.517(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22A C20A 1.515(11) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C21B C20B 1.525(12) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C22B C20B 1.534(10) . ?
C20B N6 1.543(14) . ?
N6 C15 1.379(2) . ?
N6 C20A 1.482(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.329(3) . ?
C15 H15 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
C1 P1 N1 124.46(9) . . ?
C1 P1 N4 134.84(9) . . ?
N4 P1 N1 100.69(8) . . ?
C13 N5 C16 128.37(13) . . ?
C13 N5 C14 108.94(13) . . ?
C14 N5 C16 122.47(13) . . ?
C2 N3 C4 108.57(13) . . ?
C2 N3 C9 126.26(14) . . ?
C4 N3 C9 125.01(14) . . ?
C3 N2 C5 124.46(13) . . ?
C2 N2 C3 108.97(13) . . ?
C2 N2 C5 125.25(13) . . ?
C2 N1 P1 121.43(12) . . ?
N5 C13 N6 105.55(13) . . ?
N4 C13 N5 126.91(14) . . ?
N4 C13 N6 127.09(15) . . ?
N2 C3 H3 126.2 . . ?
C4 C3 N2 107.57(14) . . ?
C4 C3 H3 126.2 . . ?
N5 C16 C17B 114.49(17) . . ?
N5 C16 C19A 110.12(17) . . ?
N5 C16 C19B 102.95(16) . . ?
N5 C16 C18A 103.78(17) . . ?
C17B C16 C19B 106.5(2) . . ?
C19A C16 C18A 105.6(2) . . ?
C18B C16 N5 111.88(17) . . ?
C18B C16 C17B 112.7(2) . . ?
C18B C16 C19B 107.5(2) . . ?
C17A C16 N5 113.52(18) . . ?
C17A C16 C19A 113.5(2) . . ?
C17A C16 C18A 109.6(2) . . ?
N3 C2 N2 106.50(13) . . ?
N1 C2 N3 126.35(15) . . ?
N1 C2 N2 126.90(15) . . ?
N3 C4 H4 125.8 . . ?
C3 C4 N3 108.36(14) . . ?
C3 C4 H4 125.8 . . ?
N2 C5 C6 108.07(13) . . ?
N2 C5 C7 111.17(13) . . ?
N2 C5 C8 107.88(13) . . ?
C7 C5 C6 110.48(14) . . ?
C8 C5 C6 109.81(15) . . ?
C8 C5 C7 109.39(15) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C9 C11 110.12(14) . . ?
N3 C9 C12 108.75(14) . . ?
N3 C9 C10 108.63(14) . . ?
C11 C9 C12 108.48(15) . . ?
C11 C9 C10 112.29(17) . . ?
C10 C9 C12 108.50(18) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
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 . . ?
C16 C17B H17A 109.5 . . ?
C16 C17B H17B 109.5 . . ?
C16 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16 C18B H18A 109.5 . . ?
C16 C18B H18B 109.5 . . ?
C16 C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C19B H19D 109.5 . . ?
C16 C19B H19E 109.5 . . ?
C16 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C1 Si1 C25 110.39(9) . . ?
C1 Si1 C24 119.08(9) . . ?
C1 Si1 C26 110.27(10) . . ?
C25 Si1 C24 104.02(10) . . ?
C25 Si1 C26 107.53(11) . . ?
C26 Si1 C24 104.82(12) . . ?
P1 C1 Si1 134.84(12) . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20B C23 H23D 109.5 . . ?
C20B C23 H23E 109.5 . . ?
C20B C23 H23F 109.5 . . ?
C20A C23 H23A 109.5 . . ?
C20A C23 H23B 109.5 . . ?
C20A C23 H23C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
C21B C20B C23 108.9(7) . . ?
C21B C20B C22B 107.9(9) . . ?
C21B C20B N6 106.6(7) . . ?
C22B C20B C23 112.6(8) . . ?
C22B C20B N6 116.7(7) . . ?
N6 C20B C23 103.8(8) . . ?
C13 N4 P1 138.87(13) . . ?
C13 N6 C20B 120.3(4) . . ?
C13 N6 C15 109.03(14) . . ?
C13 N6 C20A 132.3(4) . . ?
C15 N6 C20B 130.4(4) . . ?
C15 N6 C20A 118.4(4) . . ?
N5 C14 H14 125.9 . . ?
C15 C14 N5 108.22(15) . . ?
C15 C14 H14 125.9 . . ?
N6 C15 H15 125.9 . . ?
C14 C15 N6 108.25(15) . . ?
C14 C15 H15 125.9 . . ?
C23 C20A C21A 111.1(7) . . ?
C23 C20A C22A 109.5(8) . . ?
C22A C20A C21A 108.8(10) . . ?
N6 C20A C23 111.3(10) . . ?
N6 C20A C21A 111.9(8) . . ?
N6 C20A C22A 103.9(7) . . ?

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
P1 N1 C2 N3 -94.41(19) . . . . ?
P1 N1 C2 N2 92.15(19) . . . . ?
N5 C13 N4 P1 -98.9(2) . . . . ?
N5 C13 N6 C20B -174.0(5) . . . . ?
N5 C13 N6 C15 0.67(19) . . . . ?
N5 C13 N6 C20A 175.2(7) . . . . ?
N5 C14 C15 N6 0.8(2) . . . . ?
N2 C3 C4 N3 0.20(19) . . . . ?
N1 P1 C1 Si1 177.50(14) . . . . ?
N1 P1 N4 C13 -172.5(2) . . . . ?
C13 N5 C16 C17B 3.6(3) . . . . ?
C13 N5 C16 C19A -179.7(2) . . . . ?
C13 N5 C16 C18B 133.3(2) . . . . ?
C13 N5 C16 C17A -51.3(3) . . . . ?
C13 N5 C16 C19B -111.6(2) . . . . ?
C13 N5 C16 C18A 67.7(2) . . . . ?
C13 N5 C14 C15 -0.4(2) . . . . ?
C13 N6 C15 C14 -0.9(2) . . . . ?
C13 N6 C20A C23 -56.7(8) . . . . ?
C13 N6 C20A C21A 178.3(4) . . . . ?
C13 N6 C20A C22A 61.0(11) . . . . ?
C3 N2 C2 N3 1.76(17) . . . . ?
C3 N2 C2 N1 176.26(16) . . . . ?
C3 N2 C5 C6 -105.73(17) . . . . ?
C3 N2 C5 C7 132.88(17) . . . . ?
C3 N2 C5 C8 12.9(2) . . . . ?
C16 N5 C13 N4 1.8(3) . . . . ?
C16 N5 C13 N6 174.48(14) . . . . ?
C16 N5 C14 C15 -175.44(16) . . . . ?
C2 N3 C4 C3 0.90(19) . . . . ?
C2 N3 C9 C11 67.8(2) . . . . ?
C2 N3 C9 C12 -173.48(15) . . . . ?
C2 N3 C9 C10 -55.6(2) . . . . ?
C2 N2 C3 C4 -1.23(18) . . . . ?
C2 N2 C5 C6 59.72(19) . . . . ?
C2 N2 C5 C7 -61.7(2) . . . . ?
C2 N2 C5 C8 178.40(16) . . . . ?
C4 N3 C2 N2 -1.63(17) . . . . ?
C4 N3 C2 N1 -176.17(15) . . . . ?
C4 N3 C9 C11 -117.36(18) . . . . ?
C4 N3 C9 C12 1.4(2) . . . . ?
C4 N3 C9 C10 119.29(19) . . . . ?
C5 N2 C3 C4 166.24(15) . . . . ?
C5 N2 C2 N3 -165.59(14) . . . . ?
C5 N2 C2 N1 8.9(3) . . . . ?
C9 N3 C2 N2 173.93(14) . . . . ?
C9 N3 C2 N1 -0.6(3) . . . . ?
C9 N3 C4 C3 -174.73(15) . . . . ?
C1 P1 N1 C2 -2.2(2) . . . . ?
C1 P1 N4 C13 8.6(3) . . . . ?
C25 Si1 C1 P1 120.10(18) . . . . ?
C24 Si1 C1 P1 -0.1(2) . . . . ?
C26 Si1 C1 P1 -121.2(2) . . . . ?
C23 C20B N6 C13 -82.7(5) . . . . ?
C23 C20B N6 C15 104.0(6) . . . . ?
C23 C20B N6 C20A 64(4) . . . . ?
C21B C20B N6 C13 162.4(4) . . . . ?
C21B C20B N6 C15 -11.0(9) . . . . ?
C21B C20B N6 C20A -50(4) . . . . ?
C22B C20B N6 C13 41.8(10) . . . . ?
C22B C20B N6 C15 -131.6(6) . . . . ?
C22B C20B N6 C20A -171(5) . . . . ?
C20B C23 C20A C21A -141(5) . . . . ?
C20B C23 C20A C22A -21(4) . . . . ?
C20B C23 C20A N6 93(4) . . . . ?
C20B N6 C15 C14 173.0(6) . . . . ?
C20B N6 C20A C23 -96(4) . . . . ?
C20B N6 C20A C21A 139(5) . . . . ?
C20B N6 C20A C22A 22(3) . . . . ?
N4 P1 N1 C2 178.68(14) . . . . ?
N4 P1 C1 Si1 -3.7(3) . . . . ?
N4 C13 N6 C20B -1.3(6) . . . . ?
N4 C13 N6 C15 173.37(17) . . . . ?
N4 C13 N6 C20A -12.1(7) . . . . ?
N6 C13 N4 P1 89.9(3) . . . . ?
C14 N5 C13 N4 -172.88(17) . . . . ?
C14 N5 C13 N6 -0.16(18) . . . . ?
C14 N5 C16 C17B 177.6(2) . . . . ?
C14 N5 C16 C19A -5.8(3) . . . . ?
C14 N5 C16 C18B -52.7(2) . . . . ?
C14 N5 C16 C17A 122.7(2) . . . . ?
C14 N5 C16 C19B 62.4(2) . . . . ?
C14 N5 C16 C18A -118.4(2) . . . . ?
C15 N6 C20A C23 117.4(5) . . . . ?
C15 N6 C20A C21A -7.6(11) . . . . ?
C15 N6 C20A C22A -124.9(5) . . . . ?
C20A C23 C20B C21B 46(4) . . . . ?
C20A C23 C20B C22B 166(5) . . . . ?
C20A C23 C20B N6 -67(4) . . . . ?
C20A N6 C15 C14 -176.3(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_p212121_a
_database_code_depnum_ccdc_archive 'CCDC 2190731'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;

_vrf_PLAT094_p212121_a           
;
RESPONSE:
This is caused by artifacts due to Fourier truncation.
;

_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H53 Au Cl N6 P Si'
_chemical_formula_sum            'C26 H53 Au Cl N6 P Si'
_chemical_formula_weight         741.22
_chemical_absolute_configuration ad
_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'
Au Au -2.0133 8.8022 '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'
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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   12.5776(4)
_cell_length_b                   14.1333(4)
_cell_length_c                   18.1953(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3234.45(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.7393.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.155
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.025
_diffrn_reflns_theta_min         1.824
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7858
_reflns_number_total             8586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.029
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Flack x determined using 3290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.017(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.121
_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)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C7(H7A,H7B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C19(H19A,H19B,
 H19C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C11(H11A,H11B,H11C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C23(H23A,H23B,
 H23C)
;
_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
Au1 Au 0.67071(2) 0.39583(2) 0.45200(2) 0.02448(8) Uani 1 1 d . . . . .
P1 P 0.70279(13) 0.51395(11) 0.59407(9) 0.0197(3) Uani 1 1 d . . . . .
Cl1 Cl 0.60582(18) 0.26627(14) 0.38966(10) 0.0402(5) Uani 1 1 d . . . . .
Si1 Si 0.79330(15) 0.59696(12) 0.44815(11) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.6296(4) 0.4434(3) 0.6373(3) 0.0204(10) Uani 1 1 d . . . . .
N4 N 0.7396(4) 0.5908(4) 0.6511(3) 0.0239(11) Uani 1 1 d . . . . .
N5 N 0.7955(4) 0.7474(4) 0.6656(3) 0.0233(12) Uani 1 1 d . . . . .
N2 N 0.4611(4) 0.3945(4) 0.5929(3) 0.0247(11) Uani 1 1 d . . . . .
N6 N 0.9132(5) 0.6334(4) 0.6899(3) 0.0249(12) Uani 1 1 d . . . . .
C5 C 0.8126(5) 0.6516(4) 0.6665(3) 0.0218(13) Uani 1 1 d . . . . .
C13 C 0.7866(7) 0.2788(6) 0.6109(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.7856 0.2823 0.5571 0.060 Uiso 1 1 calc R U . . .
H13B H 0.8452 0.2379 0.6268 0.060 Uiso 1 1 calc R U . . .
H13C H 0.7966 0.3424 0.6313 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8867(5) 0.7952(5) 0.6992(4) 0.0252(14) Uani 1 1 d . . . . .
H6A H 0.8710 0.8138 0.7505 0.030 Uiso 1 1 calc R U . . .
H6B H 0.9069 0.8523 0.6709 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4048(6) 0.4875(5) 0.5852(4) 0.0311(15) Uani 1 1 d . . . . .
N3 N 0.5885(5) 0.2862(4) 0.6046(3) 0.0270(13) Uani 1 1 d . . . . .
C2 C 0.5641(5) 0.3786(4) 0.6110(3) 0.0220(13) Uani 1 1 d . . . . .
C3 C 0.4194(6) 0.3094(5) 0.5560(4) 0.0315(15) Uani 1 1 d . . . . .
H3A H 0.4215 0.3165 0.5019 0.038 Uiso 1 1 calc R U . . .
H3B H 0.3454 0.2960 0.5715 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9725(6) 0.7223(5) 0.6964(4) 0.0296(15) Uani 1 1 d . . . . .
H7A H 1.0194 0.7321 0.6534 0.035 Uiso 1 1 calc R U . . .
H7B H 1.0159 0.7233 0.7417 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9860(6) 0.4965(5) 0.6219(5) 0.0343(17) Uani 1 1 d . . . . .
H21A H 0.9187 0.4880 0.5955 0.051 Uiso 1 1 calc R U . . .
H21B H 1.0208 0.4349 0.6281 0.051 Uiso 1 1 calc R U . . .
H21C H 1.0326 0.5386 0.5937 0.051 Uiso 1 1 calc R U . . .
C26 C 0.8798(7) 0.6854(5) 0.4949(4) 0.0349(17) Uani 1 1 d . . . . .
H26A H 0.8366 0.7244 0.5278 0.052 Uiso 1 1 calc R U . . .
H26B H 0.9139 0.7258 0.4580 0.052 Uiso 1 1 calc R U . . .
H26C H 0.9346 0.6524 0.5234 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6888(6) 0.7908(5) 0.6704(4) 0.0319(16) Uani 1 1 d . . . . .
C19 C 0.7017(6) 0.8986(5) 0.6731(5) 0.0409(18) Uani 1 1 d . . . . .
H19A H 0.7396 0.9164 0.7181 0.061 Uiso 1 1 calc R U . . .
H19B H 0.6313 0.9285 0.6728 0.061 Uiso 1 1 calc R U . . .
H19C H 0.7422 0.9199 0.6302 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6333(7) 0.7568(6) 0.7398(5) 0.0412(19) Uani 1 1 d . . . . .
H17A H 0.6203 0.6885 0.7363 0.062 Uiso 1 1 calc R U . . .
H17B H 0.5654 0.7900 0.7453 0.062 Uiso 1 1 calc R U . . .
H17C H 0.6784 0.7698 0.7826 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6820(6) 0.2384(4) 0.6381(4) 0.0298(15) Uani 1 1 d . . . . .
C4 C 0.4937(7) 0.2333(5) 0.5813(4) 0.0330(16) Uani 1 1 d . . . . .
H4A H 0.4629 0.1972 0.6228 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5108 0.1891 0.5408 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7310(5) 0.5081(4) 0.5071(4) 0.0231(13) Uani 1 1 d . . . . .
C9 C 0.4286(7) 0.5512(6) 0.6501(5) 0.0412(19) Uani 1 1 d . . . . .
H9A H 0.4164 0.5164 0.6959 0.062 Uiso 1 1 calc R U . . .
H9B H 0.3819 0.6067 0.6484 0.062 Uiso 1 1 calc R U . . .
H9C H 0.5029 0.5718 0.6479 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8759(7) 0.5366(5) 0.3769(4) 0.0348(17) Uani 1 1 d . . . . .
H24A H 0.9074 0.5840 0.3443 0.052 Uiso 1 1 calc R U . . .
H24B H 0.8310 0.4936 0.3482 0.052 Uiso 1 1 calc R U . . .
H24C H 0.9325 0.5004 0.4010 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6863(7) 0.6679(5) 0.4027(4) 0.0378(18) Uani 1 1 d . . . . .
H25A H 0.6462 0.7029 0.4400 0.057 Uiso 1 1 calc R U . . .
H25B H 0.6382 0.6254 0.3761 0.057 Uiso 1 1 calc R U . . .
H25C H 0.7184 0.7126 0.3680 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6758(8) 0.2469(7) 0.7208(4) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.6741 0.3139 0.7346 0.075 Uiso 1 1 calc R U . . .
H14B H 0.7382 0.2166 0.7429 0.075 Uiso 1 1 calc R U . . .
H14C H 0.6112 0.2156 0.7385 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8951(7) 0.4756(5) 0.7449(5) 0.0386(18) Uani 1 1 d . . . . .
H22A H 0.8881 0.5038 0.7939 0.058 Uiso 1 1 calc R U . . .
H22B H 0.9284 0.4131 0.7491 0.058 Uiso 1 1 calc R U . . .
H22C H 0.8246 0.4690 0.7226 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9644(6) 0.5395(5) 0.6967(4) 0.0301(16) Uani 1 1 d . . . . .
C11 C 0.4349(7) 0.5341(5) 0.5133(5) 0.0390(18) Uani 1 1 d . . . . .
H11A H 0.5083 0.5571 0.5162 0.058 Uiso 1 1 calc R U . . .
H11B H 0.3871 0.5874 0.5038 0.058 Uiso 1 1 calc R U . . .
H11C H 0.4290 0.4880 0.4733 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6784(11) 0.1354(6) 0.6169(8) 0.078(4) Uani 1 1 d . . . . .
H15A H 0.6162 0.1054 0.6394 0.117 Uiso 1 1 calc R U . . .
H15B H 0.7432 0.1038 0.6341 0.117 Uiso 1 1 calc R U . . .
H15C H 0.6736 0.1299 0.5633 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6237(7) 0.7694(6) 0.6017(5) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.6617 0.7926 0.5583 0.068 Uiso 1 1 calc R U . . .
H18B H 0.5545 0.8009 0.6053 0.068 Uiso 1 1 calc R U . . .
H18C H 0.6131 0.7009 0.5975 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2888(7) 0.4681(7) 0.5873(6) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.2692 0.4283 0.5453 0.071 Uiso 1 1 calc R U . . .
H10B H 0.2496 0.5279 0.5848 0.071 Uiso 1 1 calc R U . . .
H10C H 0.2710 0.4352 0.6331 0.071 Uiso 1 1 calc R U . . .
C23 C 1.0679(7) 0.5529(6) 0.7377(6) 0.045(2) Uani 1 1 d . . . . .
H23A H 1.1134 0.5969 0.7105 0.068 Uiso 1 1 calc R U . . .
H23B H 1.1040 0.4918 0.7426 0.068 Uiso 1 1 calc R U . . .
H23C H 1.0532 0.5787 0.7867 0.068 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
Au1 Cl1 2.3034(18) . ?
Au1 C1 2.024(7) . ?
P1 N1 1.569(6) . ?
P1 N4 1.573(5) . ?
P1 C1 1.624(7) . ?
Si1 C26 1.862(8) . ?
Si1 C1 1.828(7) . ?
Si1 C24 1.867(8) . ?
Si1 C25 1.871(8) . ?
N1 C2 1.320(8) . ?
N4 C5 1.288(8) . ?
N5 C5 1.370(8) . ?
N5 C6 1.465(8) . ?
N5 C16 1.478(9) . ?
N2 C8 1.499(9) . ?
N2 C2 1.356(9) . ?
N2 C3 1.474(8) . ?
N6 C5 1.360(9) . ?
N6 C7 1.466(8) . ?
N6 C20 1.480(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.518(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.493(10) . ?
C8 C9 1.514(11) . ?
C8 C11 1.513(11) . ?
C8 C10 1.486(12) . ?
N3 C2 1.347(8) . ?
N3 C12 1.487(10) . ?
N3 C4 1.469(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.498(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.515(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 C19 1.533(10) . ?
C16 C17 1.522(11) . ?
C16 C18 1.524(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C14 1.511(11) . ?
C12 C15 1.507(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.531(10) . ?
C20 C23 1.513(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 178.7(2) . . ?
N1 P1 N4 106.3(3) . . ?
N1 P1 C1 125.8(3) . . ?
N4 P1 C1 127.9(3) . . ?
C26 Si1 C24 107.4(4) . . ?
C26 Si1 C25 105.2(4) . . ?
C1 Si1 C26 116.3(3) . . ?
C1 Si1 C24 109.4(3) . . ?
C1 Si1 C25 108.6(4) . . ?
C24 Si1 C25 109.8(4) . . ?
C2 N1 P1 128.7(5) . . ?
C5 N4 P1 144.4(5) . . ?
C5 N5 C6 109.2(6) . . ?
C5 N5 C16 123.5(6) . . ?
C6 N5 C16 119.6(5) . . ?
C2 N2 C8 128.3(6) . . ?
C2 N2 C3 108.4(6) . . ?
C3 N2 C8 120.3(5) . . ?
C5 N6 C7 109.6(5) . . ?
C5 N6 C20 126.9(5) . . ?
C7 N6 C20 122.7(6) . . ?
N4 C5 N5 123.0(6) . . ?
N4 C5 N6 127.2(6) . . ?
N6 C5 N5 109.7(5) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
N5 C6 H6A 111.1 . . ?
N5 C6 H6B 111.1 . . ?
N5 C6 C7 103.5(5) . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
N2 C8 C9 110.8(6) . . ?
N2 C8 C11 110.1(6) . . ?
C11 C8 C9 111.5(7) . . ?
C10 C8 N2 107.4(6) . . ?
C10 C8 C9 106.5(7) . . ?
C10 C8 C11 110.4(7) . . ?
C2 N3 C12 125.8(6) . . ?
C2 N3 C4 109.5(6) . . ?
C4 N3 C12 121.9(6) . . ?
N1 C2 N2 124.7(6) . . ?
N1 C2 N3 124.2(6) . . ?
N3 C2 N2 110.9(6) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
N2 C3 C4 102.9(6) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
N6 C7 C6 103.1(5) . . ?
N6 C7 H7A 111.1 . . ?
N6 C7 H7B 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C16 C19 108.6(6) . . ?
N5 C16 C17 109.6(6) . . ?
N5 C16 C18 110.9(6) . . ?
C17 C16 C19 109.6(6) . . ?
C17 C16 C18 111.8(7) . . ?
C18 C16 C19 106.3(6) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C12 C13 112.3(6) . . ?
N3 C12 C14 109.4(6) . . ?
N3 C12 C15 108.1(7) . . ?
C14 C12 C13 109.8(7) . . ?
C15 C12 C13 107.8(8) . . ?
C15 C12 C14 109.3(8) . . ?
N3 C4 C3 103.3(5) . . ?
N3 C4 H4A 111.1 . . ?
N3 C4 H4B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
P1 C1 Au1 116.1(4) . . ?
P1 C1 Si1 129.1(4) . . ?
Si1 C1 Au1 114.1(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
N6 C20 C21 111.3(6) . . ?
N6 C20 C22 109.2(6) . . ?
N6 C20 C23 107.6(6) . . ?
C21 C20 C22 112.4(6) . . ?
C23 C20 C21 109.8(7) . . ?
C23 C20 C22 106.3(6) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
P1 N1 C2 N2 -88.1(8) . . . . ?
P1 N1 C2 N3 97.9(7) . . . . ?
P1 N4 C5 N5 112.3(9) . . . . ?
P1 N4 C5 N6 -72.2(11) . . . . ?
N1 P1 N4 C5 155.0(8) . . . . ?
N1 P1 C1 Au1 -2.9(6) . . . . ?
N1 P1 C1 Si1 167.1(4) . . . . ?
N4 P1 N1 C2 165.6(6) . . . . ?
N4 P1 C1 Au1 178.7(3) . . . . ?
N4 P1 C1 Si1 -11.2(7) . . . . ?
N5 C6 C7 N6 -21.7(7) . . . . ?
N2 C3 C4 N3 -20.8(7) . . . . ?
C5 N5 C6 C7 18.5(7) . . . . ?
C5 N5 C16 C19 176.1(6) . . . . ?
C5 N5 C16 C17 56.4(8) . . . . ?
C5 N5 C16 C18 -67.4(9) . . . . ?
C5 N6 C7 C6 18.7(7) . . . . ?
C5 N6 C20 C21 69.8(9) . . . . ?
C5 N6 C20 C22 -54.8(9) . . . . ?
C5 N6 C20 C23 -169.8(7) . . . . ?
C6 N5 C5 N4 168.9(6) . . . . ?
C6 N5 C5 N6 -7.3(7) . . . . ?
C6 N5 C16 C19 30.2(9) . . . . ?
C6 N5 C16 C17 -89.5(7) . . . . ?
C6 N5 C16 C18 146.6(7) . . . . ?
C8 N2 C2 N1 12.0(10) . . . . ?
C8 N2 C2 N3 -173.2(6) . . . . ?
C8 N2 C3 C4 -176.7(6) . . . . ?
C2 N2 C8 C9 -47.1(10) . . . . ?
C2 N2 C8 C11 76.7(9) . . . . ?
C2 N2 C8 C10 -163.1(7) . . . . ?
C2 N2 C3 C4 21.4(7) . . . . ?
C2 N3 C12 C13 -61.1(9) . . . . ?
C2 N3 C12 C14 61.1(9) . . . . ?
C2 N3 C12 C15 -179.9(8) . . . . ?
C2 N3 C4 C3 14.4(8) . . . . ?
C3 N2 C8 C9 155.0(6) . . . . ?
C3 N2 C8 C11 -81.2(8) . . . . ?
C3 N2 C8 C10 39.0(9) . . . . ?
C3 N2 C2 N1 172.0(6) . . . . ?
C3 N2 C2 N3 -13.3(7) . . . . ?
C7 N6 C5 N4 176.4(6) . . . . ?
C7 N6 C5 N5 -7.6(8) . . . . ?
C7 N6 C20 C21 -99.4(8) . . . . ?
C7 N6 C20 C22 135.9(7) . . . . ?
C7 N6 C20 C23 21.0(10) . . . . ?
C26 Si1 C1 Au1 -164.9(4) . . . . ?
C26 Si1 C1 P1 24.9(7) . . . . ?
C16 N5 C5 N4 20.0(10) . . . . ?
C16 N5 C5 N6 -156.3(6) . . . . ?
C16 N5 C6 C7 168.9(6) . . . . ?
C12 N3 C2 N1 12.5(10) . . . . ?
C12 N3 C2 N2 -162.3(6) . . . . ?
C12 N3 C4 C3 176.5(6) . . . . ?
C4 N3 C2 N1 173.7(6) . . . . ?
C4 N3 C2 N2 -1.1(8) . . . . ?
C4 N3 C12 C13 139.8(7) . . . . ?
C4 N3 C12 C14 -97.9(8) . . . . ?
C4 N3 C12 C15 21.0(10) . . . . ?
C1 P1 N1 C2 -13.0(8) . . . . ?
C1 P1 N4 C5 -26.4(10) . . . . ?
C24 Si1 C1 Au1 -43.1(5) . . . . ?
C24 Si1 C1 P1 146.7(5) . . . . ?
C25 Si1 C1 Au1 76.7(4) . . . . ?
C25 Si1 C1 P1 -93.5(6) . . . . ?
C20 N6 C5 N4 6.0(11) . . . . ?
C20 N6 C5 N5 -178.0(6) . . . . ?
C20 N6 C7 C6 -170.4(6) . . . . ?

_olex2_date_sample_data_collection 2020-06-17
_olex2_date_sample_submission    2020-06-17
_olex2_submission_original_sample_id pl475
_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_p-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2190729'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H53 N6 P Si'
_chemical_formula_sum            'C26 H53 N6 P Si'
_chemical_formula_weight         508.80
_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                   11.0192(5)
_cell_length_b                   11.9241(5)
_cell_length_c                   12.4677(5)
_cell_angle_alpha                79.803(3)
_cell_angle_beta                 73.474(3)
_cell_angle_gamma                78.577(3)
_cell_volume                     1526.65(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7132
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8618.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.167
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24627
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.593
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6578
_reflns_number_total             8484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.082
_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)+(0.0787P)²+0.9776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C3(H3A,H3B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C12(H12A,H12B,
 H12C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C19(H19A,
 H19B,H19C), C25(H25A,H25B,H25C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C18(H18A,
 H18B,H18C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C)
;
_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
P1 P 0.62374(4) 0.25601(4) 0.76141(4) 0.01770(12) Uani 1 1 d . . . . .
Si1 Si 0.86053(5) 0.22701(5) 0.85363(4) 0.02079(13) Uani 1 1 d . . . . .
N6 N 0.31830(15) 0.22414(13) 0.94975(13) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.71203(15) 0.49512(13) 0.53258(13) 0.0200(3) Uani 1 1 d . . . . .
N4 N 0.48020(15) 0.23786(14) 0.77651(13) 0.0206(3) Uani 1 1 d . . . . .
N5 N 0.37646(15) 0.07523(14) 0.85079(13) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.84199(15) 0.33343(14) 0.48004(13) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.65904(16) 0.31742(14) 0.63442(14) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.40000(17) 0.18154(16) 0.85572(15) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.73313(17) 0.37714(16) 0.55785(14) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.62320(19) 0.57621(16) 0.60778(16) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.28556(19) 0.03647(17) 0.95467(16) 0.0232(4) Uani 1 1 d . . . . .
H14A H 0.3300 -0.0155 1.0077 0.028 Uiso 1 1 calc R U . . .
H14B H 0.2230 -0.0036 0.9391 0.028 Uiso 1 1 calc R U . . .
C20 C 0.28422(18) 0.34924(16) 0.96328(16) 0.0209(4) Uani 1 1 d . . . . .
C16 C 0.45925(19) -0.00861(16) 0.77558(16) 0.0224(4) Uani 1 1 d . . . . .
C15 C 0.22158(19) 0.14869(17) 1.00001(16) 0.0234(4) Uani 1 1 d . . . . .
H15A H 0.1418 0.1793 0.9760 0.028 Uiso 1 1 calc R U . . .
H15B H 0.2013 0.1391 1.0834 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2235(2) 0.41510(17) 0.86968(17) 0.0259(4) Uani 1 1 d . . . . .
H22A H 0.2852 0.4072 0.7962 0.039 Uiso 1 1 calc R U . . .
H22B H 0.1997 0.4969 0.8801 0.039 Uiso 1 1 calc R U . . .
H22C H 0.1468 0.3835 0.8727 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8783(2) 0.42616(17) 0.38966(17) 0.0279(4) Uani 1 1 d . . . . .
H3A H 0.8407 0.4265 0.3263 0.033 Uiso 1 1 calc R U . . .
H3B H 0.9726 0.4196 0.3610 0.033 Uiso 1 1 calc R U . . .
C26 C 0.9740(2) 0.08655(18) 0.83772(18) 0.0273(4) Uani 1 1 d . . . . .
H26A H 0.9527 0.0327 0.9070 0.041 Uiso 1 1 calc R U . . .
H26B H 1.0622 0.1006 0.8239 0.041 Uiso 1 1 calc R U . . .
H26C H 0.9661 0.0533 0.7740 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8225(2) 0.53214(18) 0.44786(17) 0.0280(4) Uani 1 1 d . . . . .
H4A H 0.8839 0.5527 0.4829 0.034 Uiso 1 1 calc R U . . .
H4B H 0.7966 0.5988 0.3949 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4012(2) 0.39900(17) 0.96440(17) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.4497 0.3454 1.0122 0.038 Uiso 1 1 calc R U . . .
H21B H 0.3732 0.4732 0.9943 0.038 Uiso 1 1 calc R U . . .
H21C H 0.4559 0.4104 0.8874 0.038 Uiso 1 1 calc R U . . .
C5 C 0.8668(2) 0.21354(17) 0.45231(17) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.6701(2) 0.57306(19) 0.71232(18) 0.0291(4) Uani 1 1 d . . . . .
H12A H 0.6725 0.4952 0.7540 0.044 Uiso 1 1 calc R U . . .
H12B H 0.6117 0.6280 0.7607 0.044 Uiso 1 1 calc R U . . .
H12C H 0.7563 0.5940 0.6895 0.044 Uiso 1 1 calc R U . . .
C1 C 0.70172(18) 0.21412(17) 0.85380(16) 0.0234(4) Uani 1 1 d . . . . .
C11 C 0.48711(19) 0.54863(18) 0.64030(17) 0.0266(4) Uani 1 1 d . . . . .
H11A H 0.4554 0.5599 0.5726 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4314 0.5999 0.6939 0.040 Uiso 1 1 calc R U . . .
H11C H 0.4870 0.4683 0.6753 0.040 Uiso 1 1 calc R U . . .
C24 C 0.8582(2) 0.27128(19) 0.99207(18) 0.0272(4) Uani 1 1 d . . . . .
H24A H 0.7838 0.3307 1.0140 0.041 Uiso 1 1 calc R U . . .
H24B H 0.9369 0.3021 0.9840 0.041 Uiso 1 1 calc R U . . .
H24C H 0.8527 0.2041 1.0502 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1867(2) 0.36079(19) 1.07734(17) 0.0275(4) Uani 1 1 d . . . . .
H23A H 0.1080 0.3344 1.0772 0.041 Uiso 1 1 calc R U . . .
H23B H 0.1671 0.4417 1.0907 0.041 Uiso 1 1 calc R U . . .
H23C H 0.2224 0.3136 1.1372 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5874(2) -0.04784(18) 0.8033(2) 0.0300(4) Uani 1 1 d . . . . .
H19A H 0.5740 -0.0853 0.8815 0.045 Uiso 1 1 calc R U . . .
H19B H 0.6304 0.0191 0.7942 0.045 Uiso 1 1 calc R U . . .
H19C H 0.6408 -0.1027 0.7523 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9439(2) 0.33511(19) 0.74278(19) 0.0310(5) Uani 1 1 d . . . . .
H25A H 0.9467 0.3184 0.6678 0.047 Uiso 1 1 calc R U . . .
H25B H 1.0314 0.3304 0.7491 0.047 Uiso 1 1 calc R U . . .
H25C H 0.8969 0.4129 0.7536 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9918(2) 0.1987(2) 0.35926(19) 0.0365(5) Uani 1 1 d . . . . .
H8A H 1.0608 0.2191 0.3837 0.055 Uiso 1 1 calc R U . . .
H8B H 0.9811 0.2492 0.2904 0.055 Uiso 1 1 calc R U . . .
H8C H 1.0137 0.1182 0.3442 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8857(3) 0.1277(2) 0.55440(19) 0.0385(6) Uani 1 1 d . . . . .
H7A H 0.8984 0.0489 0.5359 0.058 Uiso 1 1 calc R U . . .
H7B H 0.8098 0.1393 0.6178 0.058 Uiso 1 1 calc R U . . .
H7C H 0.9612 0.1396 0.5752 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3919(2) -0.11395(19) 0.79594(19) 0.0317(5) Uani 1 1 d . . . . .
H18A H 0.4434 -0.1701 0.7455 0.048 Uiso 1 1 calc R U . . .
H18B H 0.3074 -0.0899 0.7808 0.048 Uiso 1 1 calc R U . . .
H18C H 0.3818 -0.1494 0.8745 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4750(2) 0.0434(2) 0.65229(18) 0.0334(5) Uani 1 1 d . . . . .
H17A H 0.5199 0.1100 0.6369 0.050 Uiso 1 1 calc R U . . .
H17B H 0.3904 0.0681 0.6374 0.050 Uiso 1 1 calc R U . . .
H17C H 0.5249 -0.0146 0.6034 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6206(2) 0.69729(18) 0.54165(19) 0.0330(5) Uani 1 1 d . . . . .
H10A H 0.7054 0.7202 0.5241 0.050 Uiso 1 1 calc R U . . .
H10B H 0.5571 0.7520 0.5871 0.050 Uiso 1 1 calc R U . . .
H10C H 0.5975 0.6973 0.4713 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7585(3) 0.1896(2) 0.4114(2) 0.0411(6) Uani 1 1 d . . . . .
H6A H 0.7522 0.2415 0.3422 0.062 Uiso 1 1 calc R U . . .
H6B H 0.6777 0.2026 0.4696 0.062 Uiso 1 1 calc R U . . .
H6C H 0.7755 0.1094 0.3961 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N4 1.5925(16) . ?
P1 N1 1.5957(16) . ?
P1 C1 1.582(2) . ?
Si1 C26 1.885(2) . ?
Si1 C1 1.786(2) . ?
Si1 C24 1.884(2) . ?
Si1 C25 1.879(2) . ?
N6 C13 1.368(2) . ?
N6 C20 1.492(2) . ?
N6 C15 1.462(2) . ?
N3 C2 1.374(2) . ?
N3 C9 1.482(2) . ?
N3 C4 1.452(2) . ?
N4 C13 1.308(2) . ?
N5 C13 1.358(2) . ?
N5 C14 1.459(2) . ?
N5 C16 1.481(3) . ?
N2 C2 1.386(2) . ?
N2 C3 1.460(2) . ?
N2 C5 1.485(3) . ?
N1 C2 1.277(2) . ?
C9 C12 1.525(3) . ?
C9 C11 1.524(3) . ?
C9 C10 1.530(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(3) . ?
C20 C22 1.529(3) . ?
C20 C21 1.527(3) . ?
C20 C23 1.529(3) . ?
C16 C19 1.514(3) . ?
C16 C18 1.530(3) . ?
C16 C17 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 C8 1.531(3) . ?
C5 C7 1.522(3) . ?
C5 C6 1.515(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
N4 P1 N1 101.34(8) . . ?
C1 P1 N4 125.06(9) . . ?
C1 P1 N1 133.54(9) . . ?
C1 Si1 C26 112.43(10) . . ?
C1 Si1 C24 109.45(9) . . ?
C1 Si1 C25 117.62(9) . . ?
C24 Si1 C26 106.92(10) . . ?
C25 Si1 C26 104.73(10) . . ?
C25 Si1 C24 104.95(10) . . ?
C13 N6 C20 124.15(15) . . ?
C13 N6 C15 108.77(15) . . ?
C15 N6 C20 119.18(15) . . ?
C2 N3 C9 125.44(15) . . ?
C2 N3 C4 109.39(15) . . ?
C4 N3 C9 120.63(16) . . ?
C13 N4 P1 133.18(14) . . ?
C13 N5 C14 110.00(15) . . ?
C13 N5 C16 126.08(15) . . ?
C14 N5 C16 120.62(15) . . ?
C2 N2 C3 108.38(15) . . ?
C2 N2 C5 123.12(15) . . ?
C3 N2 C5 118.82(16) . . ?
C2 N1 P1 147.93(16) . . ?
N4 C13 N6 125.72(17) . . ?
N4 C13 N5 124.43(17) . . ?
N5 C13 N6 109.55(15) . . ?
N3 C2 N2 108.50(15) . . ?
N1 C2 N3 125.54(18) . . ?
N1 C2 N2 125.74(18) . . ?
N3 C9 C12 110.13(16) . . ?
N3 C9 C11 110.97(16) . . ?
N3 C9 C10 107.63(16) . . ?
C12 C9 C10 109.77(17) . . ?
C11 C9 C12 110.96(17) . . ?
C11 C9 C10 107.28(17) . . ?
N5 C14 H14A 111.4 . . ?
N5 C14 H14B 111.4 . . ?
N5 C14 C15 102.03(15) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.4 . . ?
C15 C14 H14B 111.4 . . ?
N6 C20 C22 109.94(15) . . ?
N6 C20 C21 111.15(16) . . ?
N6 C20 C23 107.80(15) . . ?
C22 C20 C23 109.04(17) . . ?
C21 C20 C22 111.15(16) . . ?
C21 C20 C23 107.66(16) . . ?
N5 C16 C19 110.82(16) . . ?
N5 C16 C18 107.67(16) . . ?
N5 C16 C17 110.22(16) . . ?
C19 C16 C18 108.22(17) . . ?
C19 C16 C17 111.68(18) . . ?
C17 C16 C18 108.08(17) . . ?
N6 C15 C14 102.94(15) . . ?
N6 C15 H15A 111.2 . . ?
N6 C15 H15B 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
N2 C3 C4 102.31(16) . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C4 C3 101.89(16) . . ?
N3 C4 H4A 111.4 . . ?
N3 C4 H4B 111.4 . . ?
C3 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C5 C8 108.19(17) . . ?
N2 C5 C7 110.32(17) . . ?
N2 C5 C6 110.94(17) . . ?
C7 C5 C8 107.32(17) . . ?
C6 C5 C8 109.4(2) . . ?
C6 C5 C7 110.6(2) . . ?
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 . . ?
P1 C1 Si1 131.75(12) . . ?
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 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
P1 N4 C13 N6 87.3(3) . . . . ?
P1 N4 C13 N5 -99.7(2) . . . . ?
P1 N1 C2 N3 -94.1(3) . . . . ?
P1 N1 C2 N2 92.0(3) . . . . ?
N4 P1 N1 C2 162.7(3) . . . . ?
N4 P1 C1 Si1 -179.40(13) . . . . ?
N5 C14 C15 N6 -25.06(19) . . . . ?
N2 C3 C4 N3 -30.0(2) . . . . ?
N1 P1 N4 C13 171.2(2) . . . . ?
N1 P1 C1 Si1 4.0(3) . . . . ?
C13 N6 C20 C22 58.9(2) . . . . ?
C13 N6 C20 C21 -64.6(2) . . . . ?
C13 N6 C20 C23 177.63(16) . . . . ?
C13 N6 C15 C14 22.0(2) . . . . ?
C13 N5 C14 C15 21.1(2) . . . . ?
C13 N5 C16 C19 64.1(2) . . . . ?
C13 N5 C16 C18 -177.72(18) . . . . ?
C13 N5 C16 C17 -60.0(2) . . . . ?
C2 N3 C9 C12 65.6(2) . . . . ?
C2 N3 C9 C11 -57.7(2) . . . . ?
C2 N3 C9 C10 -174.76(18) . . . . ?
C2 N3 C4 C3 25.6(2) . . . . ?
C2 N2 C3 C4 25.6(2) . . . . ?
C2 N2 C5 C8 177.13(17) . . . . ?
C2 N2 C5 C7 -65.8(2) . . . . ?
C2 N2 C5 C6 57.1(2) . . . . ?
C9 N3 C2 N2 -166.27(17) . . . . ?
C9 N3 C2 N1 18.9(3) . . . . ?
C9 N3 C4 C3 -177.08(17) . . . . ?
C14 N5 C13 N6 -8.0(2) . . . . ?
C14 N5 C13 N4 178.04(17) . . . . ?
C14 N5 C16 C19 -93.3(2) . . . . ?
C14 N5 C16 C18 24.9(2) . . . . ?
C14 N5 C16 C17 142.59(18) . . . . ?
C20 N6 C13 N4 15.8(3) . . . . ?
C20 N6 C13 N5 -158.04(16) . . . . ?
C20 N6 C15 C14 172.39(15) . . . . ?
C16 N5 C13 N6 -167.34(16) . . . . ?
C16 N5 C13 N4 18.7(3) . . . . ?
C16 N5 C14 C15 -178.26(16) . . . . ?
C15 N6 C13 N4 164.38(18) . . . . ?
C15 N6 C13 N5 -9.5(2) . . . . ?
C15 N6 C20 C22 -86.6(2) . . . . ?
C15 N6 C20 C21 149.87(17) . . . . ?
C15 N6 C20 C23 32.1(2) . . . . ?
C3 N2 C2 N3 -10.4(2) . . . . ?
C3 N2 C2 N1 164.36(19) . . . . ?
C3 N2 C5 C8 35.1(2) . . . . ?
C3 N2 C5 C7 152.20(19) . . . . ?
C3 N2 C5 C6 -84.9(2) . . . . ?
C26 Si1 C1 P1 -105.60(17) . . . . ?
C4 N3 C2 N2 -10.3(2) . . . . ?
C4 N3 C2 N1 174.94(19) . . . . ?
C4 N3 C9 C12 -87.9(2) . . . . ?
C4 N3 C9 C11 148.82(18) . . . . ?
C4 N3 C9 C10 31.7(2) . . . . ?
C5 N2 C2 N3 -155.83(17) . . . . ?
C5 N2 C2 N1 19.0(3) . . . . ?
C5 N2 C3 C4 172.76(17) . . . . ?
C1 P1 N4 C13 -6.3(3) . . . . ?
C1 P1 N1 C2 -20.1(4) . . . . ?
C24 Si1 C1 P1 135.74(16) . . . . ?
C25 Si1 C1 P1 16.2(2) . . . . ?

_olex2_date_sample_data_collection 2020-05-16
_olex2_date_sample_submission    2020-05-15
_olex2_submission_original_sample_id PL432
_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_pna21_a
_database_code_depnum_ccdc_archive 'CCDC 2190733'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;

_vrf_PLAT094_pna21_a             
;
RESPONSE:
This is caused by artifacts due to Fourier truncation.
;

_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H52 Cu F2 N6 P Si'
_chemical_formula_sum            'C32 H52 Cu F2 N6 P Si'
_chemical_formula_weight         681.39
_chemical_absolute_configuration ?
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   20.0953(8)
_cell_length_b                   10.1679(4)
_cell_length_c                   17.1211(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3498.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.8076.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_preparation       'PL540 procedure'
_exptl_crystal_recrystallization_method 
'cristallized by diffusion of n-hexane into a saturated difluorobenzene solution over 4 months'
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.116
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.115
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.59
_diffrn_source_power             0.0295
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                8247
_reflns_number_total             9272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 3560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.0988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1285
_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:
 C15(H15), C14(H14), C32(H32), C3(H3), C4(H4), C31(H31), C30(H30)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C11(H11A,H11B,H11C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C18(H18A,
 H18B,H18C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C),
 C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C)
;
_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
Cu1 Cu 0.37786(2) 0.35199(5) 0.60365(4) 0.02746(14) Uani 1 1 d . . . . .
P1 P 0.34684(4) 0.51420(9) 0.46575(6) 0.01956(19) Uani 1 1 d . . . . .
Si1 Si 0.23371(5) 0.44713(10) 0.58707(6) 0.0223(2) Uani 1 1 d . . . . .
F1 F 0.43733(14) 0.0696(3) 0.59724(19) 0.0417(6) Uani 1 1 d . . . . .
F2 F 0.53307(18) -0.0394(3) 0.6819(2) 0.0553(9) Uani 1 1 d . . . . .
N2 N 0.22677(18) 0.7554(3) 0.3936(2) 0.0259(7) Uani 1 1 d . . . . .
N6 N 0.49680(16) 0.3307(3) 0.4657(2) 0.0221(6) Uani 1 1 d . . . . .
N5 N 0.51279(16) 0.5079(3) 0.5351(2) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.21159(17) 0.5725(3) 0.3287(2) 0.0249(7) Uani 1 1 d . . . . .
N1 N 0.31404(17) 0.5956(3) 0.3980(2) 0.0264(7) Uani 1 1 d . . . . .
N4 N 0.42322(16) 0.5129(3) 0.4422(2) 0.0234(7) Uani 1 1 d . . . . .
C9 C 0.2236(2) 0.4441(4) 0.2887(2) 0.0258(8) Uani 1 1 d . . . . .
C13 C 0.47204(19) 0.4526(4) 0.4805(2) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.2542(2) 0.6360(4) 0.3779(2) 0.0224(7) Uani 1 1 d . . . . .
C27 C 0.4430(2) 0.2688(4) 0.6670(3) 0.0269(8) Uani 1 1 d . . . . .
C15 C 0.55156(19) 0.3102(4) 0.5122(3) 0.0263(8) Uani 1 1 d . . . . .
H15 H 0.5778 0.2324 0.5136 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2597(2) 0.8633(4) 0.4385(3) 0.0307(9) Uani 1 1 d . . . . .
C19 C 0.4469(2) 0.6696(4) 0.6106(3) 0.0299(8) Uani 1 1 d . . . . .
H19A H 0.4451 0.6086 0.6548 0.045 Uiso 1 1 calc R U . . .
H19B H 0.4083 0.6549 0.5766 0.045 Uiso 1 1 calc R U . . .
H19C H 0.4462 0.7603 0.6299 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5107(2) 0.6461(4) 0.5643(3) 0.0249(8) Uani 1 1 d . . . . .
C20 C 0.4777(2) 0.2444(4) 0.3982(3) 0.0261(8) Uani 1 1 d . . . . .
C14 C 0.56154(19) 0.4168(4) 0.5546(2) 0.0255(8) Uani 1 1 d . . . . .
H14 H 0.5960 0.4291 0.5920 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4758(2) 0.3353(4) 0.7284(3) 0.0309(9) Uani 1 1 d . . . . .
H32 H 0.4619 0.4221 0.7408 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3149(2) 0.4442(4) 0.5409(2) 0.0257(8) Uani 1 1 d . . . . .
C29 C 0.5146(2) 0.0869(4) 0.6974(3) 0.0345(10) Uani 1 1 d . . . . .
C26 C 0.1626(2) 0.5138(4) 0.5282(3) 0.0278(8) Uani 1 1 d . . . . .
H26A H 0.1696 0.6077 0.5184 0.042 Uiso 1 1 calc R U . . .
H26B H 0.1209 0.5016 0.5572 0.042 Uiso 1 1 calc R U . . .
H26C H 0.1599 0.4668 0.4783 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2890(2) 0.4531(4) 0.2436(3) 0.0326(9) Uani 1 1 d . . . . .
H11A H 0.2877 0.5292 0.2086 0.049 Uiso 1 1 calc R U . . .
H11B H 0.2954 0.3727 0.2129 0.049 Uiso 1 1 calc R U . . .
H11C H 0.3260 0.4630 0.2805 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5099(3) 0.1107(5) 0.4092(3) 0.0367(10) Uani 1 1 d . . . . .
H21A H 0.4942 0.0714 0.4581 0.055 Uiso 1 1 calc R U . . .
H21B H 0.5584 0.1209 0.4112 0.055 Uiso 1 1 calc R U . . .
H21C H 0.4979 0.0534 0.3653 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2106(2) 0.2772(4) 0.6171(3) 0.0343(10) Uani 1 1 d . . . . .
H24A H 0.2018 0.2239 0.5706 0.051 Uiso 1 1 calc R U . . .
H24B H 0.1705 0.2803 0.6497 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2472 0.2381 0.6469 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4653(2) 0.1450(4) 0.6549(3) 0.0305(9) Uani 1 1 d . . . . .
C3 C 0.1672(2) 0.7654(5) 0.3534(3) 0.0333(9) Uani 1 1 d . . . . .
H3 H 0.1383 0.8393 0.3535 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1674(3) 0.4188(5) 0.2315(3) 0.0387(10) Uani 1 1 d . . . . .
H10A H 0.1252 0.4129 0.2599 0.058 Uiso 1 1 calc R U . . .
H10B H 0.1756 0.3360 0.2038 0.058 Uiso 1 1 calc R U . . .
H10C H 0.1651 0.4911 0.1937 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2252(2) 0.3339(4) 0.3482(3) 0.0270(8) Uani 1 1 d . . . . .
H12A H 0.2573 0.3552 0.3893 0.041 Uiso 1 1 calc R U . . .
H12B H 0.2383 0.2518 0.3226 0.041 Uiso 1 1 calc R U . . .
H12C H 0.1809 0.3234 0.3714 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5697(2) 0.6667(5) 0.6183(3) 0.0348(10) Uani 1 1 d . . . . .
H18A H 0.5695 0.7575 0.6376 0.052 Uiso 1 1 calc R U . . .
H18B H 0.6110 0.6502 0.5897 0.052 Uiso 1 1 calc R U . . .
H18C H 0.5665 0.6059 0.6625 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1575(2) 0.6552(4) 0.3150(3) 0.0316(9) Uani 1 1 d . . . . .
H4 H 0.1200 0.6352 0.2833 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5265(3) 0.2816(5) 0.7710(3) 0.0391(11) Uani 1 1 d . . . . .
H31 H 0.5478 0.3314 0.8107 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2152(3) 0.9851(5) 0.4333(4) 0.0458(13) Uani 1 1 d . . . . .
H8A H 0.2365 1.0587 0.4605 0.069 Uiso 1 1 calc R U . . .
H8B H 0.1721 0.9663 0.4577 0.069 Uiso 1 1 calc R U . . .
H8C H 0.2084 1.0084 0.3783 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2378(3) 0.5473(5) 0.6787(3) 0.0381(10) Uani 1 1 d . . . . .
H25A H 0.2702 0.5081 0.7146 0.057 Uiso 1 1 calc R U . . .
H25B H 0.1938 0.5489 0.7035 0.057 Uiso 1 1 calc R U . . .
H25C H 0.2514 0.6373 0.6659 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4032(2) 0.2257(5) 0.3943(3) 0.0401(11) Uani 1 1 d . . . . .
H23A H 0.3926 0.1604 0.3540 0.060 Uiso 1 1 calc R U . . .
H23B H 0.3819 0.3096 0.3812 0.060 Uiso 1 1 calc R U . . .
H23C H 0.3868 0.1950 0.4450 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5465(3) 0.1534(5) 0.7556(3) 0.0428(12) Uani 1 1 d . . . . .
H30 H 0.5813 0.1133 0.7847 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5041(3) 0.3093(5) 0.3249(3) 0.0404(11) Uani 1 1 d . . . . .
H22A H 0.5524 0.3192 0.3290 0.061 Uiso 1 1 calc R U . . .
H22B H 0.4835 0.3960 0.3188 0.061 Uiso 1 1 calc R U . . .
H22C H 0.4933 0.2545 0.2795 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3255(3) 0.8951(5) 0.4004(4) 0.0459(12) Uani 1 1 d . . . . .
H6A H 0.3176 0.9306 0.3480 0.069 Uiso 1 1 calc R U . . .
H6B H 0.3523 0.8149 0.3965 0.069 Uiso 1 1 calc R U . . .
H6C H 0.3492 0.9604 0.4319 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5162(3) 0.7393(4) 0.4958(3) 0.0354(10) Uani 1 1 d . . . . .
H17A H 0.4784 0.7257 0.4605 0.053 Uiso 1 1 calc R U . . .
H17B H 0.5578 0.7225 0.4677 0.053 Uiso 1 1 calc R U . . .
H17C H 0.5159 0.8303 0.5148 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2674(2) 0.8243(4) 0.5234(3) 0.0335(9) Uani 1 1 d . . . . .
H7A H 0.2928 0.8921 0.5511 0.050 Uiso 1 1 calc R U . . .
H7B H 0.2910 0.7402 0.5267 0.050 Uiso 1 1 calc R U . . .
H7C H 0.2233 0.8154 0.5474 0.050 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
Cu1 C27 1.898(4) . ?
Cu1 C1 1.907(4) . ?
P1 N1 1.571(4) . ?
P1 N4 1.587(3) . ?
P1 C1 1.605(4) . ?
Si1 C1 1.813(4) . ?
Si1 C26 1.876(4) . ?
Si1 C24 1.861(4) . ?
Si1 C25 1.871(5) . ?
F1 C28 1.370(5) . ?
F2 C29 1.364(5) . ?
N2 C2 1.360(5) . ?
N2 C5 1.495(6) . ?
N2 C3 1.385(6) . ?
N6 C13 1.360(5) . ?
N6 C15 1.374(5) . ?
N6 C20 1.500(5) . ?
N5 C13 1.364(5) . ?
N5 C16 1.492(5) . ?
N5 C14 1.389(5) . ?
N3 C9 1.495(5) . ?
N3 C2 1.363(5) . ?
N3 C4 1.395(5) . ?
N1 C2 1.316(5) . ?
N4 C13 1.330(5) . ?
C9 C11 1.527(6) . ?
C9 C10 1.516(6) . ?
C9 C12 1.516(6) . ?
C27 C32 1.414(6) . ?
C27 C28 1.352(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.321(6) . ?
C5 C8 1.531(7) . ?
C5 C6 1.509(7) . ?
C5 C7 1.514(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C16 1.527(6) . ?
C16 C18 1.517(6) . ?
C16 C17 1.512(6) . ?
C20 C21 1.517(6) . ?
C20 C23 1.509(6) . ?
C20 C22 1.513(6) . ?
C14 H14 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.366(7) . ?
C29 C28 1.364(7) . ?
C29 C30 1.365(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.313(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.389(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
C27 Cu1 C1 176.95(18) . . ?
N1 P1 N4 102.85(18) . . ?
N1 P1 C1 131.2(2) . . ?
N4 P1 C1 126.0(2) . . ?
C1 Si1 C26 117.22(19) . . ?
C1 Si1 C24 109.3(2) . . ?
C1 Si1 C25 109.6(2) . . ?
C24 Si1 C26 107.1(2) . . ?
C24 Si1 C25 106.5(2) . . ?
C25 Si1 C26 106.7(2) . . ?
C2 N2 C5 125.3(4) . . ?
C2 N2 C3 108.5(4) . . ?
C3 N2 C5 125.8(4) . . ?
C13 N6 C15 108.8(3) . . ?
C13 N6 C20 125.7(3) . . ?
C15 N6 C20 124.2(3) . . ?
C13 N5 C16 126.9(3) . . ?
C13 N5 C14 108.3(3) . . ?
C14 N5 C16 124.5(3) . . ?
C2 N3 C9 126.6(3) . . ?
C2 N3 C4 107.9(3) . . ?
C4 N3 C9 125.1(4) . . ?
C2 N1 P1 137.8(3) . . ?
C13 N4 P1 126.3(3) . . ?
N3 C9 C11 108.6(3) . . ?
N3 C9 C10 109.0(3) . . ?
N3 C9 C12 109.9(3) . . ?
C10 C9 C11 109.0(4) . . ?
C12 C9 C11 111.5(3) . . ?
C12 C9 C10 109.0(4) . . ?
N6 C13 N5 106.5(3) . . ?
N4 C13 N6 126.7(4) . . ?
N4 C13 N5 126.2(3) . . ?
N2 C2 N3 106.9(3) . . ?
N1 C2 N2 126.7(4) . . ?
N1 C2 N3 125.9(4) . . ?
C32 C27 Cu1 122.3(3) . . ?
C28 C27 Cu1 123.8(4) . . ?
C28 C27 C32 113.8(4) . . ?
N6 C15 H15 125.8 . . ?
C14 C15 N6 108.4(4) . . ?
C14 C15 H15 125.8 . . ?
N2 C5 C8 107.8(4) . . ?
N2 C5 C6 108.8(4) . . ?
N2 C5 C7 110.3(3) . . ?
C6 C5 C8 108.3(4) . . ?
C6 C5 C7 112.5(5) . . ?
C7 C5 C8 109.2(4) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
N5 C16 C19 110.1(3) . . ?
N5 C16 C18 108.2(3) . . ?
N5 C16 C17 109.2(4) . . ?
C18 C16 C19 108.5(4) . . ?
C17 C16 C19 111.4(4) . . ?
C17 C16 C18 109.3(4) . . ?
N6 C20 C21 108.6(4) . . ?
N6 C20 C23 111.2(4) . . ?
N6 C20 C22 107.1(3) . . ?
C23 C20 C21 108.4(4) . . ?
C23 C20 C22 111.4(4) . . ?
C22 C20 C21 110.1(4) . . ?
N5 C14 H14 126.0 . . ?
C15 C14 N5 107.9(4) . . ?
C15 C14 H14 126.0 . . ?
C27 C32 H32 118.2 . . ?
C31 C32 C27 123.7(4) . . ?
C31 C32 H32 118.2 . . ?
P1 C1 Cu1 113.8(2) . . ?
P1 C1 Si1 134.6(3) . . ?
Si1 C1 Cu1 111.1(2) . . ?
F2 C29 C28 120.1(5) . . ?
F2 C29 C30 118.7(4) . . ?
C28 C29 C30 121.1(4) . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 F1 119.7(4) . . ?
C27 C28 C29 124.2(4) . . ?
C29 C28 F1 116.1(4) . . ?
N2 C3 H3 125.8 . . ?
C4 C3 N2 108.3(4) . . ?
C4 C3 H3 125.8 . . ?
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 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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C4 H4 125.8 . . ?
C3 C4 N3 108.3(4) . . ?
C3 C4 H4 125.8 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.3(5) . . ?
C30 C31 H31 120.3 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
Cu1 C27 C32 C31 -174.7(4) . . . . ?
Cu1 C27 C28 F1 -4.4(6) . . . . ?
Cu1 C27 C28 C29 176.3(4) . . . . ?
P1 N1 C2 N2 95.6(6) . . . . ?
P1 N1 C2 N3 -93.7(6) . . . . ?
P1 N4 C13 N6 94.9(5) . . . . ?
P1 N4 C13 N5 -94.7(4) . . . . ?
F2 C29 C28 F1 -0.5(6) . . . . ?
F2 C29 C28 C27 178.8(4) . . . . ?
F2 C29 C30 C31 -179.4(4) . . . . ?
N2 C3 C4 N3 -1.1(5) . . . . ?
N6 C15 C14 N5 -0.3(5) . . . . ?
N1 P1 N4 C13 -178.1(3) . . . . ?
N1 P1 C1 Cu1 178.0(2) . . . . ?
N1 P1 C1 Si1 -10.5(5) . . . . ?
N4 P1 N1 C2 179.7(5) . . . . ?
N4 P1 C1 Cu1 -0.7(4) . . . . ?
N4 P1 C1 Si1 170.8(3) . . . . ?
C9 N3 C2 N2 173.1(4) . . . . ?
C9 N3 C2 N1 0.8(6) . . . . ?
C9 N3 C4 C3 -172.6(4) . . . . ?
C13 N6 C15 C14 -0.7(5) . . . . ?
C13 N6 C20 C21 -172.7(4) . . . . ?
C13 N6 C20 C23 -53.5(5) . . . . ?
C13 N6 C20 C22 68.5(5) . . . . ?
C13 N5 C16 C19 67.1(5) . . . . ?
C13 N5 C16 C18 -174.4(4) . . . . ?
C13 N5 C16 C17 -55.5(5) . . . . ?
C13 N5 C14 C15 1.1(5) . . . . ?
C2 N2 C5 C8 172.9(4) . . . . ?
C2 N2 C5 C6 55.7(6) . . . . ?
C2 N2 C5 C7 -68.1(5) . . . . ?
C2 N2 C3 C4 0.9(5) . . . . ?
C2 N3 C9 C11 -54.0(5) . . . . ?
C2 N3 C9 C10 -172.5(4) . . . . ?
C2 N3 C9 C12 68.2(5) . . . . ?
C2 N3 C4 C3 0.8(5) . . . . ?
C27 C32 C31 C30 -1.8(7) . . . . ?
C15 N6 C13 N5 1.3(4) . . . . ?
C15 N6 C13 N4 173.3(4) . . . . ?
C15 N6 C20 C21 21.5(5) . . . . ?
C15 N6 C20 C23 140.7(4) . . . . ?
C15 N6 C20 C22 -97.3(5) . . . . ?
C5 N2 C2 N3 -173.4(4) . . . . ?
C5 N2 C2 N1 -1.2(7) . . . . ?
C5 N2 C3 C4 173.9(4) . . . . ?
C16 N5 C13 N6 173.0(4) . . . . ?
C16 N5 C13 N4 1.0(6) . . . . ?
C16 N5 C14 C15 -173.6(4) . . . . ?
C20 N6 C13 N5 -166.3(3) . . . . ?
C20 N6 C13 N4 5.7(6) . . . . ?
C20 N6 C15 C14 167.2(4) . . . . ?
C14 N5 C13 N6 -1.5(4) . . . . ?
C14 N5 C13 N4 -173.5(4) . . . . ?
C14 N5 C16 C19 -119.2(4) . . . . ?
C14 N5 C16 C18 -0.7(5) . . . . ?
C14 N5 C16 C17 118.2(4) . . . . ?
C32 C27 C28 F1 179.7(4) . . . . ?
C32 C27 C28 C29 0.4(6) . . . . ?
C32 C31 C30 C29 0.6(8) . . . . ?
C1 P1 N1 C2 0.8(6) . . . . ?
C1 P1 N4 C13 0.8(5) . . . . ?
C26 Si1 C1 Cu1 -172.05(19) . . . . ?
C26 Si1 C1 P1 16.3(4) . . . . ?
C24 Si1 C1 Cu1 -50.1(3) . . . . ?
C24 Si1 C1 P1 138.3(4) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C3 N2 C2 N3 -0.4(5) . . . . ?
C3 N2 C2 N1 171.8(4) . . . . ?
C3 N2 C5 C8 1.0(6) . . . . ?
C3 N2 C5 C6 -116.1(5) . . . . ?
C3 N2 C5 C7 120.1(5) . . . . ?
C4 N3 C9 C11 118.3(5) . . . . ?
C4 N3 C9 C10 -0.3(6) . . . . ?
C4 N3 C9 C12 -119.6(4) . . . . ?
C4 N3 C2 N2 -0.2(5) . . . . ?
C4 N3 C2 N1 -172.5(4) . . . . ?
C25 Si1 C1 Cu1 66.3(3) . . . . ?
C25 Si1 C1 P1 -105.4(4) . . . . ?
C30 C29 C28 F1 179.1(4) . . . . ?
C30 C29 C28 C27 -1.5(7) . . . . ?

_olex2_date_sample_submission    2021-01-04
_olex2_exptl_crystal_mounting_method 'mounted on a glass capillarry'
_olex2_submission_original_sample_id PL540
_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_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 2190727'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
p.loewe@uni-muenster.de
_chemical_name_common            ?
_chemical_name_systematic        (sItBuN)2PCl
_chemical_formula_moiety         'Cl, 2(C11 H22 N3 P0.5), 2(C6 H5 F)'
_chemical_formula_sum            'C34 H54 Cl F2 N6 P'
_chemical_formula_weight         651.25
_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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.3923(6)
_cell_length_b                   5.86980(10)
_cell_length_c                   26.0141(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.9270(10)
_cell_angle_gamma                90
_cell_volume                     3593.12(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_preparation       'via EXP PL787'
_exptl_crystal_recrystallization_method 
'crystallized by cooling down a saturated solution of fluorobenzene'
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.458
_exptl_crystal_size_min          0.41
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54469
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9609
_reflns_number_total             10031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.194
_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)+(0.0644P)²+0.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1238
_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. Others
 Fixed Sof: P1B(0.5) P1A(0.5) N1B(0.5) N4B(0.5) N4A(0.5) N1A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C24(H24), C34(H34), C26(H26), C27(H27), C30(H30), C31(H31),
 C25(H25), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C16(H16A,H16B,
 H16C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C10(H10A,
 H10B,H10C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C),
 C14(H14A,H14B,H14C)
;
_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
Cl1 Cl 0.79531(2) 0.52346(5) 0.59318(2) 0.03107(8) Uani 1 1 d . . . . .
P1B P 0.98727(2) 0.10602(8) 0.48404(2) 0.01381(10) Uani 0.5 1 d . . P . .
P1A P 0.50440(2) -0.10383(8) 0.51849(2) 0.01294(10) Uani 0.5 1 d . . P . .
F1 F 1.21780(3) 0.55324(14) 0.66721(3) 0.03310(17) Uani 1 1 d . . . . .
F2 F 0.50885(3) 0.07205(16) 0.22189(4) 0.0401(2) Uani 1 1 d . . . . .
N2 N 0.64624(3) 0.12003(14) 0.56797(3) 0.01525(15) Uani 1 1 d . . . . .
N6 N 0.94188(3) 0.16314(14) 0.59477(3) 0.01522(15) Uani 1 1 d . . . . .
N3 N 0.62917(3) -0.11537(15) 0.49437(4) 0.01709(16) Uani 1 1 d . . . . .
N5 N 0.88185(3) -0.06224(15) 0.52432(3) 0.01613(15) Uani 1 1 d . . . . .
N1B N 0.5532(2) -0.0295(6) 0.5146(2) 0.0135(6) Uani 0.5 1 d . . P A 1
C1 C 0.60590(4) 0.00192(15) 0.52355(4) 0.01358(16) Uani 1 1 d . . . . .
N4B N 0.97249(18) -0.0110(5) 0.53034(18) 0.0142(6) Uani 0.5 1 d . . P B 2
C5 C 0.84983(4) 0.01933(18) 0.55469(4) 0.01998(19) Uani 1 1 d . . . . .
H5A H 0.8279 -0.1054 0.5609 0.024 Uiso 1 1 calc R U . . .
H5B H 0.8237 0.1447 0.5334 0.024 Uiso 1 1 calc R U . . .
C4 C 0.93338(4) 0.03899(16) 0.54732(4) 0.01409(16) Uani 1 1 d . . . . .
C7 C 0.63929(4) 0.23039(16) 0.61602(4) 0.01562(17) Uani 1 1 d . . . . .
C19 C 0.99752(4) 0.25197(17) 0.63902(4) 0.01782(18) Uani 1 1 d . . . . .
C6 C 0.89707(4) 0.10191(19) 0.61113(4) 0.02095(19) Uani 1 1 d . . . . .
H6A H 0.8849 0.2357 0.6260 0.025 Uiso 1 1 calc R U . . .
H6B H 0.9099 -0.0200 0.6406 0.025 Uiso 1 1 calc R U . . .
C11 C 0.59708(4) -0.21858(18) 0.43608(4) 0.01856(18) Uani 1 1 d . . . . .
C23 C 1.19937(4) 0.52205(19) 0.70795(4) 0.0214(2) Uani 1 1 d . . . . .
C15 C 0.85440(4) -0.18933(17) 0.46871(4) 0.01586(17) Uani 1 1 d . . . . .
C28 C 1.21232(4) 0.31910(18) 0.73798(4) 0.02140(19) Uani 1 1 d . . . . .
H28 H 1.2327 0.2029 0.7299 0.026 Uiso 1 1 calc R U . . .
C21 C 1.03898(5) 0.0566(2) 0.66726(5) 0.0310(3) Uani 1 1 d . . . . .
H21A H 1.0745 0.1169 0.6977 0.047 Uiso 1 1 calc R U . . .
H21B H 1.0468 -0.0210 0.6382 0.047 Uiso 1 1 calc R U . . .
H21C H 1.0223 -0.0518 0.6840 0.047 Uiso 1 1 calc R U . . .
C24 C 1.16953(4) 0.69525(19) 0.71770(5) 0.0237(2) Uani 1 1 d . . . . .
H24 H 1.1608 0.8318 0.6958 0.028 Uiso 1 1 calc R U . . .
C34 C 0.59126(5) -0.1422(2) 0.24282(5) 0.0285(2) Uani 1 1 d . . . . .
H34 H 0.5689 -0.2622 0.2188 0.034 Uiso 1 1 calc R U . . .
C26 C 1.16523(4) 0.4623(2) 0.79192(5) 0.0228(2) Uani 1 1 d . . . . .
H26 H 1.1537 0.4424 0.8213 0.027 Uiso 1 1 calc R U . . .
C2 C 0.70257(4) 0.0445(2) 0.57555(4) 0.0214(2) Uani 1 1 d . . . . .
H2A H 0.7183 -0.0774 0.6049 0.026 Uiso 1 1 calc R U . . .
H2B H 0.7298 0.1729 0.5867 0.026 Uiso 1 1 calc R U . . .
C27 C 1.19461(4) 0.28966(18) 0.78042(4) 0.02123(19) Uani 1 1 d . . . . .
H27 H 1.2026 0.1512 0.8016 0.025 Uiso 1 1 calc R U . . .
C29 C 0.56635(5) 0.0542(2) 0.24981(5) 0.0247(2) Uani 1 1 d . . . . .
C30 C 0.59682(5) 0.2331(2) 0.28408(5) 0.0264(2) Uani 1 1 d . . . . .
H30 H 0.5782 0.3657 0.2880 0.032 Uiso 1 1 calc R U . . .
C17 C 0.85011(5) -0.04207(19) 0.41851(4) 0.0245(2) Uani 1 1 d . . . . .
H17A H 0.8884 -0.0040 0.4239 0.037 Uiso 1 1 calc R U . . .
H17B H 0.8294 0.0984 0.4171 0.037 Uiso 1 1 calc R U . . .
H17C H 0.8298 -0.1260 0.3823 0.037 Uiso 1 1 calc R U . . .
C12 C 0.56144(5) -0.41776(19) 0.43888(5) 0.0268(2) Uani 1 1 d . . . . .
H12A H 0.5345 -0.3637 0.4526 0.040 Uiso 1 1 calc R U . . .
H12B H 0.5864 -0.5334 0.4655 0.040 Uiso 1 1 calc R U . . .
H12C H 0.5405 -0.4844 0.4004 0.040 Uiso 1 1 calc R U . . .
C31 C 0.65562(5) 0.2137(2) 0.31281(5) 0.0272(2) Uani 1 1 d . . . . .
H31 H 0.6778 0.3346 0.3367 0.033 Uiso 1 1 calc R U . . .
C16 C 0.88704(5) -0.40968(17) 0.47359(5) 0.0235(2) Uani 1 1 d . . . . .
H16A H 0.8685 -0.4946 0.4373 0.035 Uiso 1 1 calc R U . . .
H16B H 0.8874 -0.5026 0.5051 0.035 Uiso 1 1 calc R U . . .
H16C H 0.9261 -0.3733 0.4815 0.035 Uiso 1 1 calc R U . . .
C25 C 1.15264(4) 0.6637(2) 0.76063(5) 0.0253(2) Uani 1 1 d . . . . .
H25 H 1.1324 0.7808 0.7686 0.030 Uiso 1 1 calc R U . . .
C3 C 0.68884(4) -0.0436(2) 0.51595(5) 0.0218(2) Uani 1 1 d . . . . .
H3A H 0.6927 0.0777 0.4915 0.026 Uiso 1 1 calc R U . . .
H3B H 0.7135 -0.1736 0.5179 0.026 Uiso 1 1 calc R U . . .
C8 C 0.59711(5) 0.4273(2) 0.59271(5) 0.0277(2) Uani 1 1 d . . . . .
H8A H 0.5931 0.5002 0.6246 0.042 Uiso 1 1 calc R U . . .
H8B H 0.5601 0.3690 0.5645 0.042 Uiso 1 1 calc R U . . .
H8C H 0.6110 0.5390 0.5741 0.042 Uiso 1 1 calc R U . . .
C32 C 0.68209(5) 0.0187(2) 0.30681(5) 0.0285(2) Uani 1 1 d . . . . .
H32 H 0.7223 0.0066 0.3266 0.034 Uiso 1 1 calc R U . . .
C20 C 0.98717(5) 0.3782(2) 0.68505(5) 0.0292(2) Uani 1 1 d . . . . .
H20A H 0.9731 0.2706 0.7045 0.044 Uiso 1 1 calc R U . . .
H20B H 0.9589 0.4985 0.6667 0.044 Uiso 1 1 calc R U . . .
H20C H 1.0229 0.4461 0.7134 0.044 Uiso 1 1 calc R U . . .
C33 C 0.65006(5) -0.1587(2) 0.27206(5) 0.0302(2) Uani 1 1 d . . . . .
H33 H 0.6684 -0.2922 0.2683 0.036 Uiso 1 1 calc R U . . .
C18 C 0.79400(5) -0.2531(3) 0.45745(5) 0.0335(3) Uani 1 1 d . . . . .
H18A H 0.7720 -0.1140 0.4537 0.050 Uiso 1 1 calc R U . . .
H18B H 0.7956 -0.3441 0.4897 0.050 Uiso 1 1 calc R U . . .
H18C H 0.7758 -0.3419 0.4218 0.050 Uiso 1 1 calc R U . . .
C10 C 0.69656(5) 0.3335(2) 0.65754(5) 0.0303(3) Uani 1 1 d . . . . .
H10A H 0.7091 0.4398 0.6365 0.045 Uiso 1 1 calc R U . . .
H10B H 0.7247 0.2116 0.6743 0.045 Uiso 1 1 calc R U . . .
H10C H 0.6926 0.4151 0.6884 0.045 Uiso 1 1 calc R U . . .
C13 C 0.56102(6) -0.0389(2) 0.39238(5) 0.0328(3) Uani 1 1 d . . . . .
H13A H 0.5423 -0.1073 0.3539 0.049 Uiso 1 1 calc R U . . .
H13B H 0.5854 0.0868 0.3923 0.049 Uiso 1 1 calc R U . . .
H13C H 0.5322 0.0193 0.4029 0.049 Uiso 1 1 calc R U . . .
C22 C 1.02168(6) 0.4248(2) 0.61209(5) 0.0318(3) Uani 1 1 d . . . . .
H22A H 1.0573 0.4873 0.6420 0.048 Uiso 1 1 calc R U . . .
H22B H 0.9942 0.5484 0.5944 0.048 Uiso 1 1 calc R U . . .
H22C H 1.0290 0.3495 0.5825 0.048 Uiso 1 1 calc R U . . .
C9 C 0.62200(6) 0.0564(2) 0.64847(5) 0.0305(2) Uani 1 1 d . . . . .
H9A H 0.6211 0.1294 0.6819 0.046 Uiso 1 1 calc R U . . .
H9B H 0.6496 -0.0688 0.6615 0.046 Uiso 1 1 calc R U . . .
H9C H 0.5842 -0.0035 0.6229 0.046 Uiso 1 1 calc R U . . .
C14 C 0.64019(6) -0.3154(3) 0.41745(6) 0.0410(3) Uani 1 1 d . . . . .
H14A H 0.6658 -0.4206 0.4470 0.061 Uiso 1 1 calc R U . . .
H14B H 0.6623 -0.1905 0.4126 0.061 Uiso 1 1 calc R U . . .
H14C H 0.6200 -0.3969 0.3808 0.061 Uiso 1 1 calc R U . . .
N4A N 0.96834(18) 0.0548(5) 0.52244(18) 0.0148(6) Uani 0.5 1 d . . P B 1
N1A N 0.5496(2) 0.0304(6) 0.5062(2) 0.0137(6) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1B N4B 1.392(4) 3_756 ?
P1B N4B 1.581(4) . ?
P1B N4A 1.572(4) 3_756 ?
P1A N1B 1.575(4) 3_656 ?
P1A N1A 1.578(5) . ?
P1A N1A 1.341(5) 3_656 ?
F1 C23 1.3638(12) . ?
F2 C29 1.3576(13) . ?
N2 C1 1.3546(11) . ?
N2 C7 1.4910(12) . ?
N2 C2 1.4766(12) . ?
N6 C4 1.3618(12) . ?
N6 C19 1.4907(12) . ?
N6 C6 1.4712(12) . ?
N3 C1 1.3598(12) . ?
N3 C11 1.4902(12) . ?
N3 C3 1.4736(12) . ?
N5 C5 1.4738(12) . ?
N5 C4 1.3503(12) . ?
N5 C15 1.4917(12) . ?
N1B P1A 1.575(4) 3_656 ?
N1B C1 1.315(5) . ?
C1 N1A 1.355(5) . ?
N4B C4 1.327(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5122(14) . ?
C4 N4A 1.349(4) . ?
C7 C8 1.5268(14) . ?
C7 C10 1.5293(14) . ?
C7 C9 1.5208(14) . ?
C19 C21 1.5248(15) . ?
C19 C20 1.5341(14) . ?
C19 C22 1.5267(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.5228(14) . ?
C11 C13 1.5268(16) . ?
C11 C14 1.5334(15) . ?
C23 C28 1.3801(15) . ?
C23 C24 1.3781(16) . ?
C15 C17 1.5269(14) . ?
C15 C16 1.5271(14) . ?
C15 C18 1.5309(14) . ?
C28 H28 0.9500 . ?
C28 C27 1.3908(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.3895(16) . ?
C34 H34 0.9500 . ?
C34 C29 1.3793(17) . ?
C34 C33 1.3883(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3882(15) . ?
C26 C25 1.3881(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5146(14) . ?
C27 H27 0.9500 . ?
C29 C30 1.3764(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.3890(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.3859(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.3874(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C33 H33 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N4A P1B 1.572(4) 3_756 ?

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
N4B P1B N4B 120.79(17) 3_756 . ?
N1A P1A N1A 118.6(2) 3_656 . ?
C1 N2 C7 126.16(8) . . ?
C1 N2 C2 108.36(8) . . ?
C2 N2 C7 121.14(7) . . ?
C4 N6 C19 125.97(8) . . ?
C4 N6 C6 107.90(8) . . ?
C6 N6 C19 120.13(8) . . ?
C1 N3 C11 125.56(8) . . ?
C1 N3 C3 108.51(8) . . ?
C3 N3 C11 121.37(8) . . ?
C5 N5 C15 122.53(7) . . ?
C4 N5 C5 109.05(8) . . ?
C4 N5 C15 126.81(8) . . ?
C1 N1B P1A 135.2(2) . 3_656 ?
N2 C1 N3 110.87(8) . . ?
N2 C1 N1A 122.8(2) . . ?
N1B C1 N2 125.6(2) . . ?
N1B C1 N3 122.6(2) . . ?
N1A C1 N3 125.5(2) . . ?
C4 N4B P1B 130.9(2) . . ?
N5 C5 H5A 111.4 . . ?
N5 C5 H5B 111.4 . . ?
N5 C5 C6 101.76(7) . . ?
H5A C5 H5B 109.3 . . ?
C6 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
N5 C4 N6 110.89(8) . . ?
N4B C4 N6 125.9(2) . . ?
N4B C4 N5 122.3(2) . . ?
N4A C4 N6 122.0(2) . . ?
N4A C4 N5 126.0(2) . . ?
N2 C7 C8 109.89(8) . . ?
N2 C7 C10 107.85(8) . . ?
N2 C7 C9 110.82(8) . . ?
C8 C7 C10 106.90(9) . . ?
C9 C7 C8 112.38(9) . . ?
C9 C7 C10 108.82(9) . . ?
N6 C19 C21 110.49(9) . . ?
N6 C19 C20 108.07(8) . . ?
N6 C19 C22 110.38(8) . . ?
C21 C19 C20 109.26(9) . . ?
C21 C19 C22 111.29(10) . . ?
C22 C19 C20 107.24(9) . . ?
N6 C6 C5 102.40(8) . . ?
N6 C6 H6A 111.3 . . ?
N6 C6 H6B 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N3 C11 C12 110.01(8) . . ?
N3 C11 C13 110.62(9) . . ?
N3 C11 C14 108.13(8) . . ?
C12 C11 C13 112.07(10) . . ?
C12 C11 C14 107.05(10) . . ?
C13 C11 C14 108.80(11) . . ?
F1 C23 C28 118.15(10) . . ?
F1 C23 C24 118.60(10) . . ?
C24 C23 C28 123.25(10) . . ?
N5 C15 C17 111.20(8) . . ?
N5 C15 C16 109.57(8) . . ?
N5 C15 C18 108.31(8) . . ?
C17 C15 C16 111.79(8) . . ?
C17 C15 C18 107.90(9) . . ?
C16 C15 C18 107.95(9) . . ?
C23 C28 H28 121.0 . . ?
C23 C28 C27 118.07(10) . . ?
C27 C28 H28 121.0 . . ?
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 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.89(10) . . ?
C25 C24 H24 121.1 . . ?
C29 C34 H34 121.1 . . ?
C29 C34 C33 117.88(11) . . ?
C33 C34 H34 121.1 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.28(10) . . ?
N2 C2 H2A 111.4 . . ?
N2 C2 H2B 111.4 . . ?
N2 C2 C3 101.89(8) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.11(10) . . ?
C26 C27 H27 119.9 . . ?
F2 C29 C34 118.54(11) . . ?
F2 C29 C30 118.13(11) . . ?
C30 C29 C34 123.32(11) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 117.95(11) . . ?
C31 C30 H30 121.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.30(11) . . ?
C32 C31 H31 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.40(10) . . ?
C26 C25 H25 119.8 . . ?
N3 C3 C2 101.92(8) . . ?
N3 C3 H3A 111.4 . . ?
N3 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.25(11) . . ?
C33 C32 H32 119.9 . . ?
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 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.30(11) . . ?
C32 C33 H33 119.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 N4A P1B 135.7(2) . 3_756 ?
C1 N1A P1A 133.4(2) . . ?

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
P1B N4B C4 N6 -97.3(4) . . . . ?
P1B N4B C4 N5 94.5(4) . . . . ?
P1B N4B C4 N4A -13.2(8) . . . . ?
P1A N1B C1 N2 89.0(5) 3_656 . . . ?
P1A N1B C1 N3 -102.9(5) 3_656 . . . ?
P1A N1B C1 N1A 2.5(10) 3_656 . . . ?
F1 C23 C28 C27 178.56(9) . . . . ?
F1 C23 C24 C25 -177.95(9) . . . . ?
F2 C29 C30 C31 179.68(10) . . . . ?
N2 C1 N1A P1A -97.9(5) . . . . ?
N2 C2 C3 N3 -27.99(11) . . . . ?
N6 C4 N4A P1B 111.2(4) . . . 3_756 ?
N3 C1 N1A P1A 93.4(5) . . . . ?
N5 C5 C6 N6 27.18(10) . . . . ?
N5 C4 N4A P1B -81.6(5) . . . 3_756 ?
N1B P1A N1A C1 178.4(3) 3_656 . . . ?
N1B C1 N1A P1A 7.3(10) . . . . ?
C1 N2 C7 C8 -66.55(12) . . . . ?
C1 N2 C7 C10 177.27(10) . . . . ?
C1 N2 C7 C9 58.26(13) . . . . ?
C1 N2 C2 C3 24.60(11) . . . . ?
C1 N3 C11 C12 -68.37(13) . . . . ?
C1 N3 C11 C13 55.99(13) . . . . ?
C1 N3 C11 C14 175.03(11) . . . . ?
C1 N3 C3 C2 23.53(11) . . . . ?
N4B P1B N4B C4 -174.4(5) 3_756 . . . ?
N4B C4 N4A P1B 3.1(7) . . . 3_756 ?
C5 N5 C4 N6 6.70(11) . . . . ?
C5 N5 C4 N4B 176.53(17) . . . . ?
C5 N5 C4 N4A -161.67(17) . . . . ?
C5 N5 C15 C17 107.91(10) . . . . ?
C5 N5 C15 C16 -128.01(10) . . . . ?
C5 N5 C15 C18 -10.48(13) . . . . ?
C4 N6 C19 C21 -59.59(13) . . . . ?
C4 N6 C19 C20 -179.08(10) . . . . ?
C4 N6 C19 C22 63.93(13) . . . . ?
C4 N6 C6 C5 -24.96(10) . . . . ?
C4 N5 C5 C6 -21.71(11) . . . . ?
C4 N5 C15 C17 -56.02(13) . . . . ?
C4 N5 C15 C16 68.06(12) . . . . ?
C4 N5 C15 C18 -174.41(10) . . . . ?
C7 N2 C1 N3 -167.21(9) . . . . ?
C7 N2 C1 N1B 2.0(2) . . . . ?
C7 N2 C1 N1A 22.6(2) . . . . ?
C7 N2 C2 C3 -177.44(9) . . . . ?
C19 N6 C4 N5 164.56(9) . . . . ?
C19 N6 C4 N4B -4.8(2) . . . . ?
C19 N6 C4 N4A -26.5(2) . . . . ?
C19 N6 C6 C5 -179.27(8) . . . . ?
C6 N6 C4 N5 12.16(11) . . . . ?
C6 N6 C4 N4B -157.22(17) . . . . ?
C6 N6 C4 N4A -178.93(17) . . . . ?
C6 N6 C19 C21 89.77(11) . . . . ?
C6 N6 C19 C20 -29.72(12) . . . . ?
C6 N6 C19 C22 -146.71(10) . . . . ?
C11 N3 C1 N2 -164.91(9) . . . . ?
C11 N3 C1 N1B 25.5(2) . . . . ?
C11 N3 C1 N1A 4.9(2) . . . . ?
C11 N3 C3 C2 -179.18(9) . . . . ?
C23 C28 C27 C26 -0.54(15) . . . . ?
C23 C24 C25 C26 -0.67(16) . . . . ?
C15 N5 C5 C6 171.86(9) . . . . ?
C15 N5 C4 N6 172.40(9) . . . . ?
C15 N5 C4 N4B -17.8(2) . . . . ?
C15 N5 C4 N4A 4.0(2) . . . . ?
C28 C23 C24 C25 1.08(16) . . . . ?
C24 C23 C28 C27 -0.48(16) . . . . ?
C34 C29 C30 C31 0.17(17) . . . . ?
C2 N2 C1 N3 -10.65(11) . . . . ?
C2 N2 C1 N1B 158.59(18) . . . . ?
C2 N2 C1 N1A 179.20(18) . . . . ?
C2 N2 C7 C8 139.63(10) . . . . ?
C2 N2 C7 C10 23.44(13) . . . . ?
C2 N2 C7 C9 -95.57(11) . . . . ?
C27 C26 C25 C24 -0.31(16) . . . . ?
C29 C34 C33 C32 -0.31(18) . . . . ?
C29 C30 C31 C32 -0.21(17) . . . . ?
C30 C31 C32 C33 -0.01(18) . . . . ?
C31 C32 C33 C34 0.28(19) . . . . ?
C25 C26 C27 C28 0.93(16) . . . . ?
C3 N3 C1 N2 -8.81(11) . . . . ?
C3 N3 C1 N1B -178.44(18) . . . . ?
C3 N3 C1 N1A 161.01(18) . . . . ?
C3 N3 C11 C12 138.37(10) . . . . ?
C3 N3 C11 C13 -97.27(11) . . . . ?
C3 N3 C11 C14 21.78(14) . . . . ?
C33 C34 C29 F2 -179.42(10) . . . . ?
C33 C34 C29 C30 0.08(17) . . . . ?
N4A P1B N4B C4 -171.9(2) 3_756 . . . ?
N1A P1A N1A C1 -179.7(6) 3_656 . . . ?

_olex2_date_sample_data_collection 2022-03-03
_olex2_date_sample_submission    2022-03-03
_olex2_exptl_crystal_mounting_method 'mounted on glass capillary'
_olex2_submission_original_sample_id PL787
_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_pbca_a
_database_code_depnum_ccdc_archive 'CCDC 2190732'
loop_
_audit_author_name
_audit_author_address
'Pawel Loewe'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;

_vrf_PLAT094_pbca_a              
;
RESPONSE:
The high residual density is caused by the disorder of a heavy atom, 
which could not be determined due to low occupancy of the disordered part.
;

_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H67 Cu2 N6 O2 P Si, C6 H6'
_chemical_formula_sum            'C40 H73 Cu2 N6 O2 P Si'
_chemical_formula_weight         856.18
_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'
Cu Cu 0.3201 1.2651 '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      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                   21.6481(9)
_cell_length_b                   18.7415(8)
_cell_length_c                   22.4951(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9126.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.7482.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.524
_exptl_crystal_size_min          0.165
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            131767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9127
_reflns_number_total             11234
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.240
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         11234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.121
_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)+(0.0661P)²+21.3699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1538
_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:
 C15(H15), C14(H14), C4(H4), C3(H3), C38(H38), C37(H37), C35(H35), C40(H40),
 C36(H36), C39(H39)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C26(H26A,
 H26B,H26C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C10(H10A,H10B,H10C),
 C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
  C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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
Cu1 Cu 0.35282(2) 0.27024(2) 0.76166(2) 0.01873(10) Uani 1 1 d . . . . .
Cu2 Cu 0.43236(2) 0.33239(2) 0.84342(2) 0.02089(10) Uani 1 1 d . . . . .
P1 P 0.29163(3) 0.33697(4) 0.65729(3) 0.01584(15) Uani 1 1 d . . . . .
Si1 Si 0.21359(4) 0.25378(4) 0.75344(4) 0.01910(17) Uani 1 1 d . . . . .
O1 O 0.42317(10) 0.24620(11) 0.80513(9) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.44191(10) 0.41888(12) 0.87772(10) 0.0253(5) Uani 1 1 d . . . . .
N6 N 0.13884(11) 0.39659(13) 0.61117(11) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.42726(11) 0.42137(14) 0.70518(11) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.24520(11) 0.36232(14) 0.60758(11) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.16129(12) 0.29911(14) 0.56229(11) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.45576(12) 0.32254(14) 0.66143(11) 0.0212(5) Uani 1 1 d . . . . .
N1 N 0.35605(11) 0.36887(13) 0.63582(11) 0.0190(5) Uani 1 1 d . . . . .
C13 C 0.18584(13) 0.35189(16) 0.59654(12) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.28148(13) 0.28975(16) 0.71628(13) 0.0186(5) Uani 1 1 d . . . . .
C9 C 0.39260(14) 0.48860(16) 0.72090(14) 0.0222(6) Uani 1 1 d . . . . .
C2 C 0.40792(13) 0.36963(16) 0.66697(12) 0.0189(6) Uani 1 1 d . . . . .
C15 C 0.08431(14) 0.37002(18) 0.58729(14) 0.0238(6) Uani 1 1 d . . . . .
H15 H 0.0443 0.3903 0.5916 0.029 Uiso 1 1 calc R . . . .
C20 C 0.14466(14) 0.46535(16) 0.64441(14) 0.0226(6) Uani 1 1 d . . . . .
C14 C 0.09820(14) 0.31111(18) 0.55745(14) 0.0253(6) Uani 1 1 d . . . . .
H14 H 0.0698 0.2820 0.5363 0.030 Uiso 1 1 calc R . . . .
C16 C 0.19660(15) 0.24217(18) 0.53030(14) 0.0252(6) Uani 1 1 d . . . . .
C21 C 0.16088(15) 0.45023(18) 0.70910(14) 0.0266(6) Uani 1 1 d . . . . .
H21A H 0.1267 0.4246 0.7281 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.1680 0.4954 0.7300 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.1984 0.4210 0.7109 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.48620(15) 0.40553(18) 0.72379(15) 0.0267(7) Uani 1 1 d . . . . .
H4 H 0.5101 0.4328 0.7510 0.032 Uiso 1 1 calc R . . . .
C5 C 0.46046(14) 0.26332(17) 0.61720(15) 0.0248(6) Uani 1 1 d . . . . .
C11 C 0.37946(19) 0.52933(19) 0.66350(16) 0.0337(8) Uani 1 1 d . . . . .
H11A H 0.4185 0.5403 0.6434 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.3578 0.5738 0.6729 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.3536 0.5000 0.6374 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.33378(15) 0.46971(17) 0.75376(16) 0.0280(7) Uani 1 1 d . . . . .
H12A H 0.3048 0.4468 0.7263 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.3151 0.5132 0.7699 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.3434 0.4369 0.7864 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.40667(16) 0.43646(18) 0.92803(14) 0.0266(6) Uani 1 1 d . . . . .
C27 C 0.42590(14) 0.18140(17) 0.83851(13) 0.0225(6) Uani 1 1 d . . . . .
C24 C 0.20040(17) 0.3036(2) 0.82400(15) 0.0331(8) Uani 1 1 d . . . . .
H24A H 0.2378 0.3015 0.8485 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.1659 0.2820 0.8456 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.1907 0.3535 0.8149 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.08282(16) 0.50395(19) 0.64225(16) 0.0298(7) Uani 1 1 d . . . . .
H23A H 0.0731 0.5164 0.6010 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.0851 0.5475 0.6662 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.0505 0.4727 0.6581 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.19322(16) 0.51244(18) 0.61455(16) 0.0295(7) Uani 1 1 d . . . . .
H22A H 0.2338 0.4897 0.6178 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.1943 0.5591 0.6342 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.1827 0.5187 0.5725 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.50401(14) 0.34569(19) 0.69737(15) 0.0281(7) Uani 1 1 d . . . . .
H3 H 0.5428 0.3227 0.7022 0.034 Uiso 1 1 calc R . . . .
C25 C 0.13858(14) 0.25256(18) 0.71204(14) 0.0244(6) Uani 1 1 d . . . . .
H25A H 0.1260 0.3016 0.7029 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.1068 0.2297 0.7366 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.1436 0.2258 0.6749 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.22574(17) 0.19062(18) 0.57423(15) 0.0302(7) Uani 1 1 d . . . . .
H19A H 0.2514 0.1561 0.5527 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.1932 0.1653 0.5959 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.2515 0.2172 0.6024 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.24505(19) 0.2778(2) 0.49080(16) 0.0368(8) Uani 1 1 d . . . . .
H17A H 0.2753 0.3027 0.5157 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.2248 0.3121 0.4643 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.2661 0.2413 0.4670 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.46370(19) 0.2965(2) 0.55549(16) 0.0364(8) Uani 1 1 d . . . . .
H6A H 0.4684 0.2588 0.5257 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.4991 0.3289 0.5534 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.4256 0.3232 0.5477 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.40595(17) 0.21303(19) 0.62243(17) 0.0336(8) Uani 1 1 d . . . . .
H7A H 0.3686 0.2368 0.6078 0.050 Uiso 1 1 calc GR . . . .
H7B H 0.4002 0.1996 0.6642 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.4138 0.1701 0.5987 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.22766(17) 0.15884(18) 0.77406(19) 0.0355(8) Uani 1 1 d . . . . .
H26A H 0.2360 0.1310 0.7381 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.1911 0.1396 0.7942 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.2633 0.1560 0.8008 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.41287(16) 0.12078(18) 0.79535(15) 0.0289(7) Uani 1 1 d . . . . .
H29A H 0.3703 0.1244 0.7810 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.4186 0.0750 0.8157 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.4414 0.1239 0.7616 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.37872(16) 0.18172(19) 0.88861(15) 0.0299(7) Uani 1 1 d . . . . .
H28A H 0.3874 0.2215 0.9156 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.3812 0.1366 0.9105 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.3372 0.1873 0.8719 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.43305(15) 0.53326(18) 0.76143(16) 0.0289(7) Uani 1 1 d . . . . .
H10A H 0.4403 0.5074 0.7987 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.4123 0.5786 0.7700 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.4726 0.5427 0.7418 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.15203(18) 0.2007(2) 0.49103(17) 0.0367(8) Uani 1 1 d . . . . .
H18A H 0.1748 0.1643 0.4687 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.1319 0.2335 0.4632 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.1207 0.1776 0.5159 0.055 Uiso 1 1 calc GR . . . .
C38 C 0.3809(2) 0.5343(2) 0.4020(2) 0.0465(11) Uani 1 1 d . . . . .
H38 H 0.3958 0.5581 0.3675 0.056 Uiso 1 1 calc R . . . .
C37 C 0.3209(2) 0.5138(2) 0.40558(19) 0.0431(9) Uani 1 1 d . . . . .
H37 H 0.2935 0.5234 0.3736 0.052 Uiso 1 1 calc R . . . .
C8 C 0.51907(19) 0.2212(2) 0.6292(2) 0.0467(10) Uani 1 1 d . . . . .
H8A H 0.5218 0.1813 0.6012 0.070 Uiso 1 1 calc GR . . . .
H8B H 0.5182 0.2027 0.6700 0.070 Uiso 1 1 calc GR . . . .
H8C H 0.5550 0.2524 0.6242 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.49059(16) 0.1742(2) 0.86401(17) 0.0337(8) Uani 1 1 d . . . . .
H30A H 0.5208 0.1753 0.8316 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.4940 0.1289 0.8855 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.4986 0.2138 0.8914 0.050 Uiso 1 1 calc GR . . . .
C35 C 0.3380(2) 0.4651(2) 0.50168(18) 0.0445(10) Uani 1 1 d . . . . .
H35 H 0.3229 0.4408 0.5358 0.053 Uiso 1 1 calc R . . . .
C40 C 0.3975(2) 0.4859(2) 0.4992(2) 0.0534(12) Uani 1 1 d . . . . .
H40 H 0.4243 0.4770 0.5318 0.064 Uiso 1 1 calc R . . . .
C36 C 0.2997(2) 0.4790(2) 0.45563(19) 0.0417(9) Uani 1 1 d . . . . .
H36 H 0.2577 0.4645 0.4577 0.050 Uiso 1 1 calc R . . . .
C39 C 0.4198(2) 0.5205(2) 0.4484(3) 0.0581(13) Uani 1 1 d . . . . .
H39 H 0.4619 0.5344 0.4462 0.070 Uiso 1 1 calc R . . . .
C32 C 0.4073(3) 0.5166(2) 0.9342(2) 0.0647(15) Uani 1 1 d . . . . .
H32A H 0.4501 0.5334 0.9369 0.097 Uiso 1 1 calc GR . . . .
H32B H 0.3849 0.5303 0.9703 0.097 Uiso 1 1 calc GR . . . .
H32C H 0.3873 0.5382 0.8995 0.097 Uiso 1 1 calc GR . . . .
C33 C 0.3403(2) 0.4115(3) 0.9224(2) 0.0570(13) Uani 1 1 d . . . . .
H33A H 0.3211 0.4342 0.8878 0.085 Uiso 1 1 calc GR . . . .
H33B H 0.3174 0.4245 0.9584 0.085 Uiso 1 1 calc GR . . . .
H33C H 0.3395 0.3595 0.9174 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.4333(3) 0.4018(3) 0.98214(19) 0.0700(18) Uani 1 1 d . . . . .
H34A H 0.4351 0.3501 0.9761 0.105 Uiso 1 1 calc GR . . . .
H34B H 0.4072 0.4125 1.0166 0.105 Uiso 1 1 calc GR . . . .
H34C H 0.4750 0.4203 0.9891 0.105 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.7756(5) . ?
Cu1 O1 1.865(2) . ?
Cu1 C1 1.887(3) . ?
Cu2 O1 1.841(2) . ?
Cu2 O2 1.807(2) . ?
P1 N4 1.577(3) . ?
P1 N1 1.592(2) . ?
P1 C1 1.610(3) . ?
Si1 C1 1.820(3) . ?
Si1 C24 1.863(4) . ?
Si1 C25 1.872(3) . ?
Si1 C26 1.864(4) . ?
O1 C27 1.429(4) . ?
O2 C31 1.404(4) . ?
N6 C13 1.359(4) . ?
N6 C15 1.389(4) . ?
N6 C20 1.495(4) . ?
N3 C9 1.509(4) . ?
N3 C2 1.362(4) . ?
N3 C4 1.375(4) . ?
N4 C13 1.323(4) . ?
N5 C13 1.362(4) . ?
N5 C14 1.388(4) . ?
N5 C16 1.497(4) . ?
N2 C2 1.366(4) . ?
N2 C5 1.494(4) . ?
N2 C3 1.390(4) . ?
N1 C2 1.324(4) . ?
C9 C11 1.527(4) . ?
C9 C12 1.514(4) . ?
C9 C10 1.516(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.327(5) . ?
C20 C21 1.524(4) . ?
C20 C23 1.522(4) . ?
C20 C22 1.528(4) . ?
C14 H14 0.9500 . ?
C16 C19 1.519(5) . ?
C16 C17 1.528(5) . ?
C16 C18 1.522(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.326(5) . ?
C5 C6 1.523(5) . ?
C5 C7 1.515(5) . ?
C5 C8 1.519(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 C32 1.509(5) . ?
C31 C33 1.517(5) . ?
C31 C34 1.495(5) . ?
C27 C29 1.521(4) . ?
C27 C28 1.521(4) . ?
C27 C30 1.519(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.357(6) . ?
C38 C39 1.364(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C40 1.346(7) . ?
C35 C36 1.352(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(7) . ?
C36 H36 0.9500 . ?
C39 H39 0.9500 . ?
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 . ?

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
O1 Cu1 Cu2 41.19(7) . . ?
O1 Cu1 C1 177.10(11) . . ?
C1 Cu1 Cu2 141.70(9) . . ?
O1 Cu2 Cu1 41.83(7) . . ?
O2 Cu2 Cu1 136.92(8) . . ?
O2 Cu2 O1 177.38(10) . . ?
N4 P1 N1 103.30(13) . . ?
N4 P1 C1 131.53(14) . . ?
N1 P1 C1 125.17(14) . . ?
C1 Si1 C24 109.22(15) . . ?
C1 Si1 C25 118.45(14) . . ?
C1 Si1 C26 109.63(16) . . ?
C24 Si1 C25 107.28(16) . . ?
C24 Si1 C26 106.95(19) . . ?
C26 Si1 C25 104.71(16) . . ?
Cu2 O1 Cu1 96.98(10) . . ?
C27 O1 Cu1 120.97(18) . . ?
C27 O1 Cu2 119.69(18) . . ?
C31 O2 Cu2 119.5(2) . . ?
C13 N6 C15 108.8(3) . . ?
C13 N6 C20 126.1(2) . . ?
C15 N6 C20 125.0(3) . . ?
C2 N3 C9 126.1(2) . . ?
C2 N3 C4 108.9(3) . . ?
C4 N3 C9 124.8(3) . . ?
C13 N4 P1 135.0(2) . . ?
C13 N5 C14 108.1(3) . . ?
C13 N5 C16 126.2(3) . . ?
C14 N5 C16 125.5(3) . . ?
C2 N2 C5 126.3(3) . . ?
C2 N2 C3 108.3(3) . . ?
C3 N2 C5 124.6(3) . . ?
C2 N1 P1 125.9(2) . . ?
N6 C13 N5 107.0(2) . . ?
N4 C13 N6 126.2(3) . . ?
N4 C13 N5 126.3(3) . . ?
P1 C1 Cu1 116.14(16) . . ?
P1 C1 Si1 133.82(18) . . ?
Si1 C1 Cu1 109.92(15) . . ?
N3 C9 C11 108.2(3) . . ?
N3 C9 C12 109.7(2) . . ?
N3 C9 C10 108.4(2) . . ?
C12 C9 C11 111.9(3) . . ?
C12 C9 C10 108.7(3) . . ?
C10 C9 C11 109.9(3) . . ?
N3 C2 N2 106.5(2) . . ?
N1 C2 N3 127.1(3) . . ?
N1 C2 N2 126.0(3) . . ?
N6 C15 H15 126.2 . . ?
C14 C15 N6 107.5(3) . . ?
C14 C15 H15 126.2 . . ?
N6 C20 C21 109.7(2) . . ?
N6 C20 C23 108.6(3) . . ?
N6 C20 C22 109.6(2) . . ?
C21 C20 C22 111.6(3) . . ?
C23 C20 C21 108.8(3) . . ?
C23 C20 C22 108.5(3) . . ?
N5 C14 H14 125.7 . . ?
C15 C14 N5 108.6(3) . . ?
C15 C14 H14 125.7 . . ?
N5 C16 C19 110.6(3) . . ?
N5 C16 C17 108.6(3) . . ?
N5 C16 C18 108.6(3) . . ?
C19 C16 C17 111.8(3) . . ?
C19 C16 C18 108.4(3) . . ?
C18 C16 C17 108.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C4 H4 125.8 . . ?
C3 C4 N3 108.4(3) . . ?
C3 C4 H4 125.8 . . ?
N2 C5 C6 107.9(3) . . ?
N2 C5 C7 110.9(3) . . ?
N2 C5 C8 108.9(3) . . ?
C7 C5 C6 111.1(3) . . ?
C7 C5 C8 108.3(3) . . ?
C8 C5 C6 109.6(3) . . ?
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 . . ?
O2 C31 C32 107.7(3) . . ?
O2 C31 C33 112.0(3) . . ?
O2 C31 C34 110.2(3) . . ?
C32 C31 C33 108.9(4) . . ?
C34 C31 C32 110.7(4) . . ?
C34 C31 C33 107.4(4) . . ?
O1 C27 C29 107.0(2) . . ?
O1 C27 C28 111.0(3) . . ?
O1 C27 C30 108.2(3) . . ?
C29 C27 C28 110.6(3) . . ?
C30 C27 C29 110.2(3) . . ?
C30 C27 C28 109.9(3) . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C3 H3 126.1 . . ?
C4 C3 N2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 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 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C36 C37 H37 120.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
C40 C35 H35 120.0 . . ?
C40 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C39 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H36 119.6 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
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 . . ?

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
Cu1 Cu2 O1 C27 -131.8(2) . . . . ?
Cu1 Cu2 O2 C31 83.8(2) . . . . ?
Cu1 O1 C27 C29 56.2(3) . . . . ?
Cu1 O1 C27 C28 -64.5(3) . . . . ?
Cu1 O1 C27 C30 175.0(2) . . . . ?
Cu2 Cu1 O1 C27 131.0(2) . . . . ?
Cu2 Cu1 C1 P1 78.1(2) . . . . ?
Cu2 Cu1 C1 Si1 -98.36(16) . . . . ?
Cu2 O1 C27 C29 176.58(19) . . . . ?
Cu2 O1 C27 C28 55.9(3) . . . . ?
Cu2 O1 C27 C30 -64.7(3) . . . . ?
Cu2 O2 C31 C32 -161.0(3) . . . . ?
Cu2 O2 C31 C33 -41.3(4) . . . . ?
Cu2 O2 C31 C34 78.2(4) . . . . ?
P1 N4 C13 N6 97.4(4) . . . . ?
P1 N4 C13 N5 -91.2(4) . . . . ?
P1 N1 C2 N3 -89.3(4) . . . . ?
P1 N1 C2 N2 99.2(3) . . . . ?
N6 C15 C14 N5 0.5(4) . . . . ?
N3 C4 C3 N2 -0.2(4) . . . . ?
N4 P1 N1 C2 170.7(3) . . . . ?
N4 P1 C1 Cu1 177.90(15) . . . . ?
N4 P1 C1 Si1 -6.8(4) . . . . ?
N1 P1 N4 C13 176.2(3) . . . . ?
N1 P1 C1 Cu1 -1.3(3) . . . . ?
N1 P1 C1 Si1 174.09(19) . . . . ?
C13 N6 C15 C14 -1.5(3) . . . . ?
C13 N6 C20 C21 -70.4(4) . . . . ?
C13 N6 C20 C23 170.8(3) . . . . ?
C13 N6 C20 C22 52.5(4) . . . . ?
C13 N5 C14 C15 0.7(4) . . . . ?
C13 N5 C16 C19 68.5(4) . . . . ?
C13 N5 C16 C17 -54.5(4) . . . . ?
C13 N5 C16 C18 -172.6(3) . . . . ?
C1 P1 N4 C13 -3.0(4) . . . . ?
C1 P1 N1 C2 -9.9(3) . . . . ?
C9 N3 C2 N2 174.1(3) . . . . ?
C9 N3 C2 N1 1.2(5) . . . . ?
C9 N3 C4 C3 -174.4(3) . . . . ?
C2 N3 C9 C11 -56.9(4) . . . . ?
C2 N3 C9 C12 65.4(4) . . . . ?
C2 N3 C9 C10 -176.0(3) . . . . ?
C2 N3 C4 C3 0.8(4) . . . . ?
C2 N2 C5 C6 64.7(4) . . . . ?
C2 N2 C5 C7 -57.2(4) . . . . ?
C2 N2 C5 C8 -176.3(3) . . . . ?
C2 N2 C3 C4 -0.4(4) . . . . ?
C15 N6 C13 N4 174.6(3) . . . . ?
C15 N6 C13 N5 1.9(3) . . . . ?
C15 N6 C20 C21 113.3(3) . . . . ?
C15 N6 C20 C23 -5.4(4) . . . . ?
C15 N6 C20 C22 -123.8(3) . . . . ?
C20 N6 C13 N4 -2.1(5) . . . . ?
C20 N6 C13 N5 -174.9(3) . . . . ?
C20 N6 C15 C14 175.3(3) . . . . ?
C14 N5 C13 N6 -1.5(3) . . . . ?
C14 N5 C13 N4 -174.3(3) . . . . ?
C14 N5 C16 C19 -118.0(3) . . . . ?
C14 N5 C16 C17 119.0(3) . . . . ?
C14 N5 C16 C18 0.9(4) . . . . ?
C16 N5 C13 N6 172.8(3) . . . . ?
C16 N5 C13 N4 0.1(5) . . . . ?
C16 N5 C14 C15 -173.8(3) . . . . ?
C4 N3 C9 C11 117.5(3) . . . . ?
C4 N3 C9 C12 -120.2(3) . . . . ?
C4 N3 C9 C10 -1.6(4) . . . . ?
C4 N3 C2 N2 -1.0(3) . . . . ?
C4 N3 C2 N1 -173.9(3) . . . . ?
C5 N2 C2 N3 -169.6(3) . . . . ?
C5 N2 C2 N1 3.3(5) . . . . ?
C5 N2 C3 C4 170.3(3) . . . . ?
C24 Si1 C1 Cu1 66.8(2) . . . . ?
C24 Si1 C1 P1 -108.8(3) . . . . ?
C3 N2 C2 N3 0.9(3) . . . . ?
C3 N2 C2 N1 173.9(3) . . . . ?
C3 N2 C5 C6 -104.3(4) . . . . ?
C3 N2 C5 C7 133.7(3) . . . . ?
C3 N2 C5 C8 14.6(4) . . . . ?
C25 Si1 C1 Cu1 -170.11(15) . . . . ?
C25 Si1 C1 P1 14.3(3) . . . . ?
C26 Si1 C1 Cu1 -50.1(2) . . . . ?
C26 Si1 C1 P1 134.3(3) . . . . ?
C38 C37 C36 C35 0.3(6) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C35 C40 C39 C38 1.2(7) . . . . ?
C40 C35 C36 C37 0.5(6) . . . . ?
C36 C35 C40 C39 -1.2(7) . . . . ?
C39 C38 C37 C36 -0.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
