# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mat42_0m
_database_code_depnum_ccdc_archive 'CCDC 1843224'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT041_mat42_0m            
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The structure is disordered.
;
_vrf_PLAT230_mat42_0m            
;
PROBLEM: Hirshfeld Test Diff for   P2       --N4        .        6.0 s.u.
RESPONSE: This is a disordered structure.
;
_audit_creation_date             2018-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 N4 P4, 0.5(C7 H8)'
_chemical_formula_sum            'C43.50 H60 N4 P4'
_chemical_formula_weight         762.83
_chemical_melting_point          453
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'

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

_cell_length_a                   9.6038(3)
_cell_length_b                   13.3765(3)
_cell_length_c                   16.9285(4)
_cell_angle_alpha                97.9385(14)
_cell_angle_beta                 92.7290(15)
_cell_angle_gamma                102.0334(15)
_cell_volume                     2099.99(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100.04
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             818
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7532
_reflns_number_total             9670
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.051
_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)+(0.0403P)²+1.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1202
_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. Rigid bond restraints
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C7 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(P0AA)=1-FVAR(1)
 Sof(P4A)=Sof(H75)=FVAR(1)
 Fixed Sof: C1(0.5) C2(0.5) H2A(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C2(H2A), C3(H3), C4(H4),
 C5(H5), C6(H6)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C7(H7A,H7B,H7C)
;
_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
P1 P 0.82157(5) 0.43164(4) 0.25319(3) 0.01869(12) Uani 1 1 d . . . . .
P2 P 0.91205(6) 0.62906(4) 0.26755(3) 0.02122(12) Uani 1 1 d . . . . .
P3 P 0.93488(5) 0.39938(4) 0.36202(3) 0.02007(12) Uani 1 1 d . . . . .
P4A P 0.94327(6) 0.84367(4) 0.24387(3) 0.01962(16) Uani 0.9227(19) 1 d . . P A
1
N1 N 0.94469(17) 0.51744(12) 0.21279(10) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.76173(17) 0.54002(12) 0.28686(10) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.73141(18) 0.33028(13) 0.20904(10) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.86660(18) 0.71253(13) 0.20812(11) 0.0233(4) Uani 1 1 d . . . . .
C10 C 1.0831(2) 0.50876(15) 0.17895(12) 0.0209(4) Uani 1 1 d . . . . .
C11 C 1.0803(2) 0.39615(16) 0.14607(14) 0.0289(5) Uani 1 1 d . . . . .
H11A H 1.0637 0.3541 0.1891 0.043 Uiso 1 1 calc GR . . . .
H11B H 1.1720 0.3911 0.1246 0.043 Uiso 1 1 calc GR . . . .
H11C H 1.0033 0.3710 0.1034 0.043 Uiso 1 1 calc GR . . . .
C12 C 1.2077(2) 0.55133(17) 0.24237(13) 0.0275(5) Uani 1 1 d . . . . .
H12A H 1.2132 0.6251 0.2597 0.041 Uiso 1 1 calc GR . . . .
H12B H 1.2969 0.5419 0.2198 0.041 Uiso 1 1 calc GR . . . .
H12C H 1.1928 0.5143 0.2884 0.041 Uiso 1 1 calc GR . . . .
C13 C 1.1031(3) 0.57182(18) 0.10985(14) 0.0305(5) Uani 1 1 d . . . . .
H13A H 1.0234 0.5452 0.0689 0.046 Uiso 1 1 calc GR . . . .
H13B H 1.1930 0.5661 0.0865 0.046 Uiso 1 1 calc GR . . . .
H13C H 1.1055 0.6445 0.1299 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.6625(2) 0.55921(15) 0.35006(13) 0.0231(4) Uani 1 1 d . . . . .
C21 C 0.6005(2) 0.65157(16) 0.33388(15) 0.0297(5) Uani 1 1 d . . . . .
H21A H 0.6780 0.7130 0.3373 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.5330 0.6642 0.3738 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.5508 0.6367 0.2803 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.7384(2) 0.58228(17) 0.43418(13) 0.0278(5) Uani 1 1 d . . . . .
H22A H 0.7663 0.5199 0.4476 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.6737 0.6040 0.4729 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.8237 0.6377 0.4360 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.5396(2) 0.46546(17) 0.34422(15) 0.0302(5) Uani 1 1 d . . . . .
H23A H 0.4867 0.4543 0.2917 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.4756 0.4774 0.3862 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.5774 0.4043 0.3510 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.6322(2) 0.28262(17) 0.13919(14) 0.0298(5) Uani 1 1 d . . . . .
C31 C 0.4964(3) 0.32561(19) 0.13830(16) 0.0391(6) Uani 1 1 d . . . . .
H31A H 0.4496 0.3157 0.1877 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.4313 0.2891 0.0922 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.5214 0.3996 0.1344 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.5868(3) 0.16688(18) 0.14524(17) 0.0425(6) Uani 1 1 d . . . . .
H32A H 0.6718 0.1375 0.1490 0.064 Uiso 1 1 calc GR . . . .
H32B H 0.5251 0.1311 0.0976 0.064 Uiso 1 1 calc GR . . . .
H32C H 0.5344 0.1582 0.1930 0.064 Uiso 1 1 calc GR . . . .
C33 C 0.7038(3) 0.29498(19) 0.06099(14) 0.0398(6) Uani 1 1 d . . . . .
H33A H 0.7353 0.3687 0.0575 0.060 Uiso 1 1 calc GR . . . .
H33B H 0.6353 0.2615 0.0155 0.060 Uiso 1 1 calc GR . . . .
H33C H 0.7865 0.2626 0.0601 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.7668(2) 0.69841(17) 0.13226(14) 0.0295(5) Uani 1 1 d . . . . .
C41 C 0.8532(3) 0.73592(19) 0.06400(14) 0.0356(5) Uani 1 1 d . . . . .
H41A H 0.7894 0.7263 0.0153 0.053 Uiso 1 1 calc GR . . . .
H41B H 0.9270 0.6960 0.0542 0.053 Uiso 1 1 calc GR . . . .
H41C H 0.8983 0.8094 0.0788 0.053 Uiso 1 1 calc GR . . . .
C42 C 0.6525(3) 0.76134(19) 0.14617(16) 0.0378(6) Uani 1 1 d . . . . .
H42A H 0.5874 0.7495 0.0978 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.6980 0.8350 0.1586 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.5987 0.7400 0.1910 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.6949(3) 0.58484(19) 0.10865(17) 0.0431(7) Uani 1 1 d . . . . .
H43A H 0.6379 0.5612 0.1517 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.7679 0.5440 0.0995 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.6326 0.5761 0.0595 0.065 Uiso 1 1 calc GR . . . .
C50 C 0.7947(2) 0.32106(15) 0.41255(13) 0.0227(4) Uani 1 1 d . . . . .
C51 C 0.8086(2) 0.34036(16) 0.49629(13) 0.0271(5) Uani 1 1 d . . . . .
H51 H 0.8861 0.3919 0.5231 0.033 Uiso 1 1 calc R . . . .
C52 C 0.7103(3) 0.28511(18) 0.54082(15) 0.0330(5) Uani 1 1 d . . . . .
H52 H 0.7219 0.2982 0.5976 0.040 Uiso 1 1 calc R . . . .
C53 C 0.5952(2) 0.21071(18) 0.50213(15) 0.0329(5) Uani 1 1 d . . . . .
H53 H 0.5261 0.1745 0.5323 0.039 Uiso 1 1 calc R . . . .
C54 C 0.5818(2) 0.18977(16) 0.41919(14) 0.0285(5) Uani 1 1 d . . . . .
H54 H 0.5043 0.1380 0.3927 0.034 Uiso 1 1 calc R . . . .
C55 C 0.6808(2) 0.24380(16) 0.37450(14) 0.0251(4) Uani 1 1 d . . . . .
H55 H 0.6711 0.2282 0.3178 0.030 Uiso 1 1 calc R . . . .
C60 C 1.0319(2) 0.29913(15) 0.32696(12) 0.0214(4) Uani 1 1 d . . . . .
C61 C 1.1775(2) 0.32158(16) 0.35056(13) 0.0243(4) Uani 1 1 d . . . . .
H61 H 1.2207 0.3872 0.3803 0.029 Uiso 1 1 calc R . . . .
C62 C 1.2599(2) 0.24944(17) 0.33124(15) 0.0311(5) Uani 1 1 d . . . . .
H62 H 1.3590 0.2658 0.3477 0.037 Uiso 1 1 calc R . . . .
C63 C 1.1981(2) 0.15363(17) 0.28807(15) 0.0311(5) Uani 1 1 d . . . . .
H63 H 1.2546 0.1042 0.2747 0.037 Uiso 1 1 calc R . . . .
C64 C 1.0533(2) 0.12986(16) 0.26435(14) 0.0289(5) Uani 1 1 d . . . . .
H64 H 1.0105 0.0639 0.2350 0.035 Uiso 1 1 calc R . . . .
C65 C 0.9711(2) 0.20214(16) 0.28336(14) 0.0262(5) Uani 1 1 d . . . . .
H65 H 0.8721 0.1855 0.2665 0.031 Uiso 1 1 calc R . . . .
C70 C 0.9015(2) 0.87171(16) 0.34853(13) 0.0248(4) Uani 1 1 d . . . . .
C71 C 0.8137(2) 0.94335(17) 0.36225(14) 0.0271(5) Uani 1 1 d . . . . .
H71 H 0.7836 0.9745 0.3192 0.033 Uiso 1 1 calc R . . . .
C72 C 0.7706(2) 0.96915(17) 0.43838(15) 0.0308(5) Uani 1 1 d . . . . .
H72 H 0.7109 1.0174 0.4470 0.037 Uiso 1 1 calc R . . . .
C73 C 0.8145(2) 0.92467(17) 0.50119(14) 0.0313(5) Uani 1 1 d . . . . .
H73 H 0.7833 0.9412 0.5528 0.038 Uiso 1 1 calc R . . . .
C74 C 0.9032(2) 0.85663(17) 0.48939(14) 0.0305(5) Uani 1 1 d . . . . .
H74 H 0.9353 0.8278 0.5333 0.037 Uiso 1 1 calc R . . . .
C75 C 0.9463(2) 0.82979(16) 0.41423(14) 0.0271(5) Uani 1 1 d . . . . .
H75 H 1.0071 0.7822 0.4069 0.032 Uiso 0.9227(19) 1 calc R . P A 1
C80 C 1.1381(2) 0.85774(15) 0.24798(13) 0.0258(5) Uani 1 1 d . . . . .
C81 C 1.2005(3) 0.8603(2) 0.17557(15) 0.0388(6) Uani 1 1 d . . . . .
H81 H 1.1408 0.8440 0.1271 0.047 Uiso 1 1 calc R . . . .
C82 C 1.3462(3) 0.8858(2) 0.17210(17) 0.0462(7) Uani 1 1 d . . . . .
H82 H 1.3859 0.8846 0.1217 0.055 Uiso 1 1 calc R . . . .
C83 C 1.4342(3) 0.91294(19) 0.24138(17) 0.0394(6) Uani 1 1 d . . . . .
H83 H 1.5346 0.9328 0.2388 0.047 Uiso 1 1 calc R . . . .
C84 C 1.3784(2) 0.91166(17) 0.31390(15) 0.0331(5) Uani 1 1 d . . . . .
H84 H 1.4400 0.9291 0.3616 0.040 Uiso 1 1 calc R . . . .
C85 C 1.2300(2) 0.88457(17) 0.31798(14) 0.0299(5) Uani 1 1 d . . . . .
H85 H 1.1915 0.8844 0.3686 0.036 Uiso 1 1 calc R . . . .
C1 C 0.9020(8) 0.9946(6) 1.0007(5) 0.0546(17) Uani 0.5 1 d . U P B -1
C2 C 0.9466(14) 0.9283(12) 0.9428(9) 0.066(3) Uani 0.5 1 d . U P B -1
H2A H 0.8821 0.8801 0.9044 0.079 Uiso 0.5 1 calc R . P B -1
C3 C 1.0902(10) 0.9369(7) 0.9449(5) 0.064(2) Uani 0.5 1 d . U P B -1
H3 H 1.1265 0.8932 0.9057 0.077 Uiso 0.5 1 calc R . P B -1
C4 C 1.1848(12) 1.0037(10) 0.9993(6) 0.063(2) Uani 0.5 1 d . U P B -1
H4 H 1.2833 1.0042 0.9952 0.076 Uiso 0.5 1 calc R . P B -1
C5 C 1.1500(10) 1.0705(6) 1.0596(4) 0.0602(18) Uani 0.5 1 d . U P B -1
H5 H 1.2164 1.1169 1.0982 0.072 Uiso 0.5 1 calc R . P B -1
C6 C 0.9965(13) 1.0602(9) 1.0563(9) 0.050(2) Uani 0.5 1 d . U P B -1
H6 H 0.9593 1.1025 1.0960 0.060 Uiso 0.5 1 calc R . P B -1
C7 C 0.7449(10) 0.9862(10) 1.0021(8) 0.072(3) Uani 0.5 1 d . U P B -1
H7A H 0.6963 0.9437 0.9527 0.108 Uiso 0.5 1 calc GR . P B -1
H7B H 0.7243 1.0554 1.0062 0.108 Uiso 0.5 1 calc GR . P B -1
H7C H 0.7108 0.9541 1.0482 0.108 Uiso 0.5 1 calc GR . P B -1
P0AA P 1.0280(8) 0.7314(5) 0.3411(4) 0.024(2) Uiso 0.0773(19) 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
P1 P3 2.2336(7) . ?
P1 N1 1.7062(17) . ?
P1 N2 1.7052(16) . ?
P1 N3 1.5217(17) . ?
P2 N1 1.7400(16) . ?
P2 N2 1.7450(17) . ?
P2 N4 1.7090(17) . ?
P2 P0AA 1.851(7) . ?
P3 C50 1.847(2) . ?
P3 C60 1.837(2) . ?
P4A N4 1.7639(18) . ?
P4A C70 1.841(2) . ?
P4A C80 1.838(2) . ?
N1 C10 1.493(2) . ?
N2 C20 1.497(3) . ?
N3 C30 1.464(3) . ?
N4 C40 1.531(3) . ?
C10 C11 1.526(3) . ?
C10 C12 1.527(3) . ?
C10 C13 1.531(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.530(3) . ?
C20 C22 1.530(3) . ?
C20 C23 1.521(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.532(3) . ?
C30 C32 1.538(3) . ?
C30 C33 1.534(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 C41 1.534(3) . ?
C40 C42 1.525(3) . ?
C40 C43 1.521(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C50 C51 1.400(3) . ?
C50 C55 1.399(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(3) . ?
C55 H55 0.9500 . ?
C60 C61 1.393(3) . ?
C60 C65 1.396(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(3) . ?
C65 H65 0.9500 . ?
C70 C71 1.406(3) . ?
C70 C75 1.401(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.373(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.380(3) . ?
C75 H75 0.9500 . ?
C75 P0AA 1.989(7) . ?
C80 C81 1.392(3) . ?
C80 C85 1.401(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.375(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.371(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.363(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.403(3) . ?
C85 H85 0.9500 . ?
C1 C2 1.374(17) . ?
C1 C6 1.356(14) . ?
C1 C7 1.492(11) . ?
C2 H2A 0.9500 . ?
C2 C3 1.358(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.449(13) . ?
C6 H6 0.9500 . ?
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
N1 P1 P3 105.58(6) . . ?
N2 P1 P3 103.60(6) . . ?
N2 P1 N1 82.68(8) . . ?
N3 P1 P3 108.70(7) . . ?
N3 P1 N1 125.92(9) . . ?
N3 P1 N2 126.28(9) . . ?
N1 P2 N2 80.57(8) . . ?
N1 P2 P0AA 131.4(2) . . ?
N2 P2 P0AA 126.7(2) . . ?
N4 P2 N1 112.72(9) . . ?
N4 P2 N2 111.21(8) . . ?
N4 P2 P0AA 94.9(2) . . ?
C50 P3 P1 105.05(7) . . ?
C60 P3 P1 106.17(7) . . ?
C60 P3 C50 99.04(9) . . ?
N4 P4A C70 108.18(9) . . ?
N4 P4A C80 107.00(9) . . ?
C80 P4A C70 105.31(10) . . ?
P1 N1 P2 96.72(8) . . ?
C10 N1 P1 131.77(13) . . ?
C10 N1 P2 124.66(13) . . ?
P1 N2 P2 96.57(8) . . ?
C20 N2 P1 130.83(13) . . ?
C20 N2 P2 125.39(13) . . ?
C30 N3 P1 144.73(16) . . ?
P2 N4 P4A 113.77(10) . . ?
C40 N4 P2 133.61(14) . . ?
C40 N4 P4A 112.53(13) . . ?
N1 C10 C11 110.03(16) . . ?
N1 C10 C12 110.73(16) . . ?
N1 C10 C13 108.49(16) . . ?
C11 C10 C12 110.32(17) . . ?
C11 C10 C13 108.34(17) . . ?
C12 C10 C13 108.87(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C20 C21 108.16(17) . . ?
N2 C20 C22 112.10(16) . . ?
N2 C20 C23 109.38(16) . . ?
C21 C20 C22 109.29(17) . . ?
C23 C20 C21 108.03(17) . . ?
C23 C20 C22 109.77(18) . . ?
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 . . ?
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 . . ?
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 . . ?
N3 C30 C31 112.36(18) . . ?
N3 C30 C32 106.85(18) . . ?
N3 C30 C33 111.38(19) . . ?
C31 C30 C32 107.2(2) . . ?
C31 C30 C33 109.8(2) . . ?
C33 C30 C32 109.1(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C40 C41 109.52(18) . . ?
C42 C40 N4 110.43(18) . . ?
C42 C40 C41 108.51(19) . . ?
C43 C40 N4 109.86(18) . . ?
C43 C40 C41 109.4(2) . . ?
C43 C40 C42 109.1(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 C50 P3 115.80(16) . . ?
C55 C50 P3 125.69(17) . . ?
C55 C50 C51 118.5(2) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(2) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(2) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C61 C60 P3 115.84(16) . . ?
C61 C60 C65 118.37(19) . . ?
C65 C60 P3 125.68(16) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.9(2) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(2) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(2) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.8(2) . . ?
C64 C65 H65 119.6 . . ?
C71 C70 P4A 114.76(17) . . ?
C75 C70 P4A 127.56(17) . . ?
C75 C70 C71 117.7(2) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(2) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(2) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.5(2) . . ?
C75 C74 H74 119.8 . . ?
C70 C75 H75 119.5 . . ?
C70 C75 P0AA 90.0(3) . . ?
C74 C75 C70 121.0(2) . . ?
C74 C75 H75 119.5 . . ?
C74 C75 P0AA 147.8(3) . . ?
C81 C80 P4A 116.60(17) . . ?
C81 C80 C85 117.1(2) . . ?
C85 C80 P4A 125.20(18) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 C80 121.9(2) . . ?
C82 C81 H81 119.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0(2) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(2) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0(2) . . ?
C85 C84 H84 120.0 . . ?
C80 C85 C84 120.6(2) . . ?
C80 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C2 C1 C7 116.8(10) . . ?
C6 C1 C2 121.2(9) . . ?
C6 C1 C7 121.9(10) . . ?
C1 C2 H2A 122.6 . . ?
C3 C2 C1 114.8(12) . . ?
C3 C2 H2A 122.6 . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.1(12) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 117.5 . . ?
C3 C4 C5 125.1(10) . . ?
C5 C4 H4 117.5 . . ?
C4 C5 H5 125.0 . . ?
C4 C5 C6 110.0(10) . . ?
C6 C5 H5 125.0 . . ?
C1 C6 C5 124.9(11) . . ?
C1 C6 H6 117.6 . . ?
C5 C6 H6 117.6 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 P0AA C75 121.2(4) . . ?

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 P3 C50 C51 -143.23(15) . . . . ?
P1 P3 C50 C55 38.62(19) . . . . ?
P1 P3 C60 C61 126.79(15) . . . . ?
P1 P3 C60 C65 -56.99(19) . . . . ?
P1 N1 C10 C11 27.3(2) . . . . ?
P1 N1 C10 C12 -94.9(2) . . . . ?
P1 N1 C10 C13 145.71(16) . . . . ?
P1 N2 C20 C21 -158.07(15) . . . . ?
P1 N2 C20 C22 81.4(2) . . . . ?
P1 N2 C20 C23 -40.6(2) . . . . ?
P1 N3 C30 C31 -60.2(4) . . . . ?
P1 N3 C30 C32 -177.5(2) . . . . ?
P1 N3 C30 C33 63.4(3) . . . . ?
P2 N1 C10 C11 171.28(14) . . . . ?
P2 N1 C10 C12 49.1(2) . . . . ?
P2 N1 C10 C13 -70.4(2) . . . . ?
P2 N2 C20 C21 58.8(2) . . . . ?
P2 N2 C20 C22 -61.7(2) . . . . ?
P2 N2 C20 C23 176.28(14) . . . . ?
P2 N4 C40 C41 -119.2(2) . . . . ?
P2 N4 C40 C42 121.4(2) . . . . ?
P2 N4 C40 C43 1.0(3) . . . . ?
P3 P1 N1 P2 -87.95(7) . . . . ?
P3 P1 N1 C10 62.86(18) . . . . ?
P3 P1 N2 P2 90.19(7) . . . . ?
P3 P1 N2 C20 -60.27(18) . . . . ?
P3 P1 N3 C30 180.0(3) . . . . ?
P3 C50 C51 C52 -179.17(17) . . . . ?
P3 C50 C55 C54 179.88(16) . . . . ?
P3 C60 C61 C62 176.52(17) . . . . ?
P3 C60 C65 C64 -175.86(17) . . . . ?
P4A N4 C40 C41 64.5(2) . . . . ?
P4A N4 C40 C42 -54.9(2) . . . . ?
P4A N4 C40 C43 -175.27(17) . . . . ?
P4A C70 C71 C72 178.10(16) . . . . ?
P4A C70 C75 C74 -178.43(17) . . . . ?
P4A C80 C81 C82 170.2(2) . . . . ?
P4A C80 C85 C84 -168.30(17) . . . . ?
N1 P1 N2 P2 -14.14(8) . . . . ?
N1 P1 N2 C20 -164.61(18) . . . . ?
N1 P1 N3 C30 -53.5(3) . . . . ?
N1 P2 N2 P1 13.93(8) . . . . ?
N1 P2 N2 C20 166.71(17) . . . . ?
N1 P2 N4 P4A -139.98(10) . . . . ?
N1 P2 N4 C40 43.8(2) . . . . ?
N1 P2 P0AA C75 -163.9(2) . . . . ?
N2 P1 N1 P2 14.18(8) . . . . ?
N2 P1 N1 C10 165.00(18) . . . . ?
N2 P1 N3 C30 56.2(3) . . . . ?
N2 P2 N1 P1 -13.93(8) . . . . ?
N2 P2 N1 C10 -167.69(16) . . . . ?
N2 P2 N4 P4A 131.62(10) . . . . ?
N2 P2 N4 C40 -44.6(2) . . . . ?
N2 P2 P0AA C75 -51.3(5) . . . . ?
N3 P1 N1 P2 144.25(10) . . . . ?
N3 P1 N1 C10 -64.9(2) . . . . ?
N3 P1 N2 P2 -143.89(10) . . . . ?
N3 P1 N2 C20 65.6(2) . . . . ?
N4 P2 N1 P1 -123.09(9) . . . . ?
N4 P2 N1 C10 83.16(17) . . . . ?
N4 P2 N2 P1 124.76(9) . . . . ?
N4 P2 N2 C20 -82.46(17) . . . . ?
N4 P2 P0AA C75 69.8(4) . . . . ?
N4 P4A C70 C71 -115.40(16) . . . . ?
N4 P4A C70 C75 64.2(2) . . . . ?
N4 P4A C80 C81 77.16(19) . . . . ?
N4 P4A C80 C85 -115.06(19) . . . . ?
C50 P3 C60 C61 -124.55(17) . . . . ?
C50 P3 C60 C65 51.7(2) . . . . ?
C50 C51 C52 C53 -1.1(3) . . . . ?
C51 C50 C55 C54 1.8(3) . . . . ?
C51 C52 C53 C54 2.1(3) . . . . ?
C52 C53 C54 C55 -1.2(3) . . . . ?
C53 C54 C55 C50 -0.7(3) . . . . ?
C55 C50 C51 C52 -0.9(3) . . . . ?
C60 P3 C50 C51 107.21(17) . . . . ?
C60 P3 C50 C55 -70.95(19) . . . . ?
C60 C61 C62 C63 -0.1(3) . . . . ?
C61 C60 C65 C64 0.3(3) . . . . ?
C61 C62 C63 C64 -0.2(3) . . . . ?
C62 C63 C64 C65 0.5(3) . . . . ?
C63 C64 C65 C60 -0.5(3) . . . . ?
C65 C60 C61 C62 0.0(3) . . . . ?
C70 P4A N4 P2 -52.63(13) . . . . ?
C70 P4A N4 C40 124.40(15) . . . . ?
C70 P4A C80 C81 -167.88(18) . . . . ?
C70 P4A C80 C85 -0.1(2) . . . . ?
C70 C71 C72 C73 0.3(3) . . . . ?
C71 C70 C75 C74 1.2(3) . . . . ?
C71 C70 C75 P0AA 172.0(3) . . . . ?
C71 C72 C73 C74 1.4(3) . . . . ?
C72 C73 C74 C75 -1.8(3) . . . . ?
C73 C74 C75 C70 0.5(3) . . . . ?
C73 C74 C75 P0AA -162.0(5) . . . . ?
C75 C70 C71 C72 -1.6(3) . . . . ?
C80 P4A N4 P2 60.39(13) . . . . ?
C80 P4A N4 C40 -122.59(15) . . . . ?
C80 P4A C70 C71 130.46(16) . . . . ?
C80 P4A C70 C75 -49.9(2) . . . . ?
C80 C81 C82 C83 -2.2(4) . . . . ?
C81 C80 C85 C84 -0.6(3) . . . . ?
C81 C82 C83 C84 2.1(4) . . . . ?
C82 C83 C84 C85 -1.4(4) . . . . ?
C83 C84 C85 C80 0.6(3) . . . . ?
C85 C80 C81 C82 1.4(4) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
C2 C3 C4 C5 0.7(19) . . . . ?
C3 C4 C5 C6 -0.7(15) . . . . ?
C4 C5 C6 C1 -0.7(17) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
C7 C1 C2 C3 -178.5(12) . . . . ?
C7 C1 C6 C5 178.5(11) . . . . ?
P0AA P2 N1 P1 117.5(3) . . . . ?
P0AA P2 N1 C10 -36.3(4) . . . . ?
P0AA P2 N2 P1 -121.5(3) . . . . ?
P0AA P2 N2 C20 31.3(3) . . . . ?
P0AA P2 N4 C40 -177.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mat35_0
_database_code_depnum_ccdc_archive 'CCDC 1843225'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mat35_0             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.84 eA-3
RESPONSE: The structure is disordered.
;
# Added during the CSD deposition process: Monday 14 May 2018 05:46 PM
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H55.82 N4 P4'
_chemical_formula_sum            'C40 H56 N4 P4'
_chemical_formula_weight         716.79
_chemical_melting_point          419
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'

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

_cell_length_a                   16.9400(3)
_cell_length_b                   9.8845(2)
_cell_length_c                   24.8587(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.2670(10)
_cell_angle_gamma                90
_cell_volume                     4015.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      40.64
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1535
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.39
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            95036
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.567
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                9880
_reflns_number_total             11350
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         11350
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.078
_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)+(0.0511P)²+6.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1443
_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. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C2A \\sim C2B \\sim C3A \\sim C3B \\sim C4B \\sim C4A \\sim
C5A \\sim C5B \\sim C6A \\sim C6B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C6B) = Uanis(C5B) = Uanis(C4B) = Uanis(C3B) = Uanis(C2B) = Uanis(C1B) =
Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A)
Uanis(C6A) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A)
3. Others
 Sof(P1B)=1-FVAR(1)
 Sof(P1A)=FVAR(1)
 Sof(P2B)=1-FVAR(2)
 Sof(P2A)=Sof(H19)=FVAR(2)
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(H3B)=Sof(C1B)=
 Sof(H1B)=Sof(C2B)=Sof(H2B)=1-FVAR(3)
 Sof(C6A)=Sof(H6A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C6A(H6A), C2A(H2A), C3A(H3A), C4A(H4A), C18(H18), C5A(H5A),
 C16(H16), C15(H15), C17(H17), C5B(H5B), C4B(H4B), C3B(H3B), C1B(H1B), C2B(H2B)
4.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C), 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
P1A P 0.52172(2) 0.76699(13) 0.30373(2) 0.01220(14) Uani 0.906(6) 1 d . . P A 1
P2A P 0.53093(2) 0.55498(3) 0.33533(2) 0.01494(7) Uani 0.9102(14) 1 d . . P A 1
N1 N 0.43381(5) 0.77166(9) 0.25059(3) 0.01387(12) Uani 1 1 d . . . . .
N2 N 0.54290(6) 0.86017(10) 0.35438(4) 0.01971(16) Uani 1 1 d . . . . .
C19 C 0.48554(7) 0.64986(13) 0.43243(5) 0.02299(19) Uani 1 1 d . . . . .
H19 H 0.5279 0.7152 0.4367 0.028 Uiso 0.9102(14) 1 calc R . P A 1
C10 C 0.34661(6) 0.76040(12) 0.25116(4) 0.01776(16) Uani 1 1 d . . . . .
C6A C 0.68131(8) 0.63944(14) 0.41541(5) 0.02074(10) Uani 0.9191(15) 1 d . U P A
1
H6A H 0.6590 0.7273 0.4162 0.025 Uiso 0.9191(15) 1 calc R . P A 1
C1A C 0.63545(7) 0.53907(13) 0.38134(5) 0.02074(10) Uani 0.9191(15) 1 d . U P A
1
C2A C 0.66929(7) 0.40984(13) 0.38192(5) 0.02074(10) Uani 0.9191(15) 1 d . U P A
1
H2A H 0.6387 0.3410 0.3589 0.025 Uiso 0.9191(15) 1 calc R . P A 1
C14 C 0.47200(7) 0.56037(12) 0.38807(5) 0.02087(18) Uani 1 1 d . . . . .
C13 C 0.31782(7) 0.61406(14) 0.24517(5) 0.0259(2) Uani 1 1 d . . . . .
H13A H 0.3216 0.5786 0.2091 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.2609 0.6095 0.2472 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.3524 0.5598 0.2753 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.54436(7) 1.00177(12) 0.37058(5) 0.02175(18) Uani 1 1 d . . . . .
C3A C 0.74697(8) 0.38032(13) 0.41561(5) 0.02074(10) Uani 0.9191(15) 1 d . U P A
1
H3A H 0.7686 0.2915 0.4162 0.025 Uiso 0.9191(15) 1 calc R . P A 1
C12 C 0.33586(7) 0.81798(15) 0.30599(5) 0.0247(2) Uani 1 1 d . . . . .
H12A H 0.3697 0.7664 0.3374 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.2783 0.8113 0.3063 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.3528 0.9131 0.3094 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.29474(7) 0.84421(15) 0.20303(5) 0.0256(2) Uani 1 1 d . . . . .
H11A H 0.3133 0.9385 0.2070 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.2372 0.8399 0.2037 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.3005 0.8079 0.1676 0.038 Uiso 1 1 calc GR . . . .
C4A C 0.79282(7) 0.48141(14) 0.44842(5) 0.02074(10) Uani 0.9191(15) 1 d . U P A
1
H4A H 0.8464 0.4625 0.4708 0.025 Uiso 0.9191(15) 1 calc R . P A 1
C22 C 0.63282(8) 1.04066(13) 0.39987(5) 0.0260(2) Uani 1 1 d . . . . .
H22A H 0.6558 0.9746 0.4292 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.6338 1.1308 0.4164 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.6655 1.0414 0.3727 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.43900(8) 0.64673(15) 0.47085(5) 0.0274(2) Uani 1 1 d . . . . .
H18 H 0.4492 0.7098 0.5007 0.033 Uiso 1 1 calc R . . . .
C5A C 0.75986(7) 0.61044(13) 0.44828(5) 0.02074(10) Uani 0.9191(15) 1 d . U P A
1
H5A H 0.7911 0.6794 0.4708 0.025 Uiso 0.9191(15) 1 calc R . P A 1
C16 C 0.36388(9) 0.45724(18) 0.42146(7) 0.0345(3) Uani 1 1 d . . . . .
H16 H 0.3226 0.3902 0.4176 0.041 Uiso 1 1 calc R . . . .
C15 C 0.41132(8) 0.46243(15) 0.38338(6) 0.0270(2) Uani 1 1 d . . . . .
H15 H 0.4022 0.3984 0.3539 0.032 Uiso 1 1 calc R . . . .
C17 C 0.37677(9) 0.54987(18) 0.46524(7) 0.0346(3) Uani 1 1 d . . . . .
H17 H 0.3439 0.5474 0.4909 0.042 Uiso 1 1 calc R . . . .
C21 C 0.51180(10) 1.09841(14) 0.32170(6) 0.0322(3) Uani 1 1 d . . . . .
H21A H 0.5453 1.0906 0.2952 0.048 Uiso 1 1 calc GR . . . .
H21B H 0.5142 1.1915 0.3356 0.048 Uiso 1 1 calc GR . . . .
H21C H 0.4550 1.0751 0.3030 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.49247(10) 1.01684(16) 0.41240(6) 0.0321(3) Uani 1 1 d . . . . .
H23A H 0.4364 0.9870 0.3950 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.4919 1.1119 0.4235 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.5160 0.9613 0.4454 0.048 Uiso 1 1 calc GR . . . .
P1B P 0.5206(2) 0.7160(17) 0.30281(15) 0.0172(16) Uani 0.094(6) 1 d . . P A 2
P2B P 0.5710(2) 0.7310(4) 0.42362(13) 0.0188(7) Uani 0.0898(14) 1 d . . P A 2
C5B C 0.7302(8) 0.6593(15) 0.4355(6) 0.02074(10) Uani 0.0809(15) 1 d . U P A 2
H5B H 0.7373 0.7532 0.4434 0.025 Uiso 0.0809(15) 1 calc R . P A 2
C6B C 0.6511(9) 0.6097(16) 0.4182(6) 0.02074(10) Uani 0.0809(15) 1 d . U P A 2
C4B C 0.7974(8) 0.5828(15) 0.4418(6) 0.02074(10) Uani 0.0809(15) 1 d . U P A 2
H4B H 0.8506 0.6213 0.4529 0.025 Uiso 0.0809(15) 1 calc R . P A 2
C3B C 0.7858(8) 0.4430(16) 0.4312(6) 0.02074(10) Uani 0.0809(15) 1 d . U P A 2
H3B H 0.8319 0.3844 0.4404 0.025 Uiso 0.0809(15) 1 calc R . P A 2
C1B C 0.6479(8) 0.4735(15) 0.4059(6) 0.02074(10) Uani 0.0809(15) 1 d . U P A 2
H1B H 0.5951 0.4338 0.3943 0.025 Uiso 0.0809(15) 1 calc R . P A 2
C2B C 0.7123(9) 0.3912(15) 0.4089(6) 0.02074(10) Uani 0.0809(15) 1 d . U P A 2
H2B H 0.7054 0.3008 0.3956 0.025 Uiso 0.0809(15) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A P1A 2.5771(7) 2_655 ?
P1A P2A 2.2290(12) . ?
P1A N1 1.7114(9) . ?
P1A N1 1.7114(9) 2_655 ?
P1A N2 1.5245(13) . ?
P2A C1A 1.8443(12) . ?
P2A C14 1.8458(12) . ?
N1 P1A 1.7113(9) 2_655 ?
N1 C10 1.4851(12) . ?
N1 P1B 1.773(6) . ?
N1 P1B 1.790(6) 2_655 ?
N2 C20 1.4548(15) . ?
N2 P1B 1.887(13) . ?
N2 P2B 2.095(4) . ?
C19 H19 0.9500 . ?
C19 C14 1.3850(18) . ?
C19 C18 1.3897(17) . ?
C19 P2B 1.718(4) . ?
C10 C13 1.5213(17) . ?
C10 C12 1.5316(15) . ?
C10 C11 1.5286(15) . ?
C6A H6A 0.9500 . ?
C6A C1A 1.3994(18) . ?
C6A C5A 1.3958(17) . ?
C1A C2A 1.3985(18) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3921(17) . ?
C14 C15 1.3945(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C22 1.5326(17) . ?
C20 C21 1.5298(18) . ?
C20 C23 1.5352(18) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3904(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3919(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.404(2) . ?
C5A H5A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.395(2) . ?
C16 C17 1.395(3) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P1B N1 1.790(6) 2_655 ?
P1B P1B 2.533(7) 2_655 ?
P2B C6B 1.843(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.38(2) . ?
C5B C4B 1.341(19) . ?
C6B C1B 1.38(2) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.41(2) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.33(2) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.35(2) . ?
C2B H2B 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
P2A P1A P1A 109.856(18) . 2_655 ?
N1 P1A P1A 41.15(3) 2_655 2_655 ?
N1 P1A P1A 41.15(3) . 2_655 ?
N1 P1A P2A 107.39(6) 2_655 . ?
N1 P1A P2A 105.26(6) . . ?
N1 P1A N1 82.22(4) 2_655 . ?
N2 P1A P1A 142.83(5) . 2_655 ?
N2 P1A P2A 107.31(5) . . ?
N2 P1A N1 125.35(8) . 2_655 ?
N2 P1A N1 126.07(7) . . ?
C1A P2A P1A 105.39(4) . . ?
C1A P2A C14 99.93(5) . . ?
C14 P2A P1A 102.85(4) . . ?
P1A N1 P1A 97.70(4) 2_655 . ?
C10 N1 P1A 131.01(7) . . ?
C10 N1 P1A 130.62(7) . 2_655 ?
C10 N1 P1B 127.5(2) . 2_655 ?
C10 N1 P1B 127.2(2) . . ?
P1B N1 P1B 90.6(4) . 2_655 ?
C20 N2 P1A 142.47(9) . . ?
C20 N2 P1B 154.2(3) . . ?
C20 N2 P2B 112.04(11) . . ?
P1B N2 P2B 93.4(4) . . ?
C14 C19 H19 119.1 . . ?
C14 C19 C18 121.87(12) . . ?
C14 C19 P2B 99.50(13) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 P2B 138.36(15) . . ?
N1 C10 C13 111.37(9) . . ?
N1 C10 C12 109.41(8) . . ?
N1 C10 C11 108.68(9) . . ?
C13 C10 C12 109.29(10) . . ?
C13 C10 C11 109.59(10) . . ?
C11 C10 C12 108.46(9) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C1A 120.03(12) . . ?
C6A C1A P2A 127.16(10) . . ?
C2A C1A P2A 114.09(9) . . ?
C2A C1A C6A 118.73(11) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A C1A 121.17(12) . . ?
C3A C2A H2A 119.4 . . ?
C19 C14 P2A 125.23(9) . . ?
C19 C14 C15 118.28(11) . . ?
C15 C14 P2A 116.44(10) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C20 C22 108.42(10) . . ?
N2 C20 C21 113.86(10) . . ?
N2 C20 C23 108.05(10) . . ?
C22 C20 C23 108.44(10) . . ?
C21 C20 C22 108.89(11) . . ?
C21 C20 C23 109.05(12) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.72(12) . . ?
C4A C3A H3A 120.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3A C4A H4A 120.2 . . ?
C3A C4A C5A 119.69(11) . . ?
C5A C4A H4A 120.2 . . ?
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 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.62(14) . . ?
C17 C18 H18 120.2 . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A C6A 120.64(12) . . ?
C4A C5A H5A 119.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.38(13) . . ?
C17 C16 H16 119.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.84(14) . . ?
C16 C15 H15 119.6 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.97(12) . . ?
C16 C17 H17 120.5 . . ?
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 . . ?
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 . . ?
N1 P1B N1 78.4(3) . 2_655 ?
N1 P1B N2 102.9(7) 2_655 . ?
N1 P1B N2 104.0(7) . . ?
N1 P1B P1B 45.0(2) . 2_655 ?
N1 P1B P1B 44.42(19) 2_655 2_655 ?
N2 P1B P1B 130.9(3) . 2_655 ?
C19 P2B N2 111.89(17) . . ?
C19 P2B C6B 111.5(5) . . ?
C6B P2B N2 110.4(5) . . ?
C6B C5B H5B 118.0 . . ?
C4B C5B H5B 118.0 . . ?
C4B C5B C6B 124.0(14) . . ?
C5B C6B P2B 114.7(11) . . ?
C1B C6B P2B 131.6(12) . . ?
C1B C6B C5B 113.2(13) . . ?
C5B C4B H4B 121.4 . . ?
C5B C4B C3B 117.3(13) . . ?
C3B C4B H4B 121.4 . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B C4B 121.7(13) . . ?
C2B C3B H3B 119.2 . . ?
C6B C1B H1B 116.8 . . ?
C2B C1B C6B 126.4(14) . . ?
C2B C1B H1B 116.8 . . ?
C3B C2B C1B 116.6(15) . . ?
C3B C2B H2B 121.7 . . ?
C1B C2B H2B 121.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_cdspcl_0m
_database_code_depnum_ccdc_archive 'CCDC 1843228'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_cdspcl_0m           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check
RESPONSE: Atom C10 is the pivot atom of a tert-butyl group
;
# Added during the CSD deposition process: Monday 14 May 2018 05:46 PM
# end Validation Reply Form

_audit_creation_date             2018-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Cl4 N4 P2 Si2'
_chemical_formula_sum            'C18 H42 Cl4 N4 P2 Si2'
_chemical_formula_weight         574.47
_chemical_melting_point          444
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   10.4625(5)
_cell_length_b                   18.1969(8)
_cell_length_c                   16.2454(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.372(2)
_cell_angle_gamma                90
_cell_volume                     2951.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.52
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.44
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45668
_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         33.142
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      173.21
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                9120
_reflns_number_total             11225
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.045
_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)+(0.0375P)²+0.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_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
Si1 Si -0.01095(3) 0.45956(2) 0.78516(2) 0.02015(6) Uani 1 1 d . . . . .
Si2 Si 0.20359(3) 0.40176(2) 0.87528(2) 0.02016(6) Uani 1 1 d . . . . .
P1 P -0.05884(3) 0.36278(2) 0.64628(2) 0.02399(6) Uani 1 1 d . . . . .
P2 P 0.26440(3) 0.33344(2) 0.73920(2) 0.02438(6) Uani 1 1 d . . . . .
Cl1 Cl 0.00400(4) 0.38059(2) 0.53713(2) 0.04055(8) Uani 1 1 d . . . . .
Cl2 Cl -0.23729(4) 0.30626(2) 0.58402(2) 0.04448(8) Uani 1 1 d . . . . .
Cl3 Cl 0.44257(4) 0.34492(2) 0.70587(2) 0.04543(9) Uani 1 1 d . . . . .
Cl4 Cl 0.22551(3) 0.22372(2) 0.69958(2) 0.03657(7) Uani 1 1 d . . . . .
N1 N 0.03476(9) 0.37971(5) 0.84503(5) 0.02082(15) Uani 1 1 d . . . . .
N2 N 0.15956(9) 0.47551(5) 0.80453(5) 0.02228(16) Uani 1 1 d . . . . .
N3 N -0.10678(9) 0.44363(5) 0.67488(5) 0.02173(16) Uani 1 1 d . . . . .
N4 N 0.30970(9) 0.33498(5) 0.84660(5) 0.02183(16) Uani 1 1 d . . . . .
C1 C -0.09394(14) 0.52487(8) 0.84141(8) 0.0369(3) Uani 1 1 d . . . . .
H1A H -0.1898 0.5137 0.8260 0.055 Uiso 1 1 calc GR . . . .
H1B H -0.0817 0.5753 0.8239 0.055 Uiso 1 1 calc GR . . . .
H1C H -0.0540 0.5200 0.9039 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.26941(13) 0.43445(8) 0.98913(7) 0.0335(3) Uani 1 1 d . . . . .
H2A H 0.2236 0.4800 0.9960 0.050 Uiso 1 1 calc GR . . . .
H2B H 0.3658 0.4436 1.0031 0.050 Uiso 1 1 calc GR . . . .
H2C H 0.2533 0.3969 1.0281 0.050 Uiso 1 1 calc GR . . . .
C10 C -0.04324(11) 0.32279(6) 0.87417(7) 0.0249(2) Uani 1 1 d . . . . .
C11 C -0.00167(15) 0.24727(7) 0.85176(10) 0.0393(3) Uani 1 1 d . . . . .
H11A H -0.0163 0.2441 0.7894 0.059 Uiso 1 1 calc GR . . . .
H11B H -0.0552 0.2096 0.8693 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.0934 0.2393 0.8821 0.059 Uiso 1 1 calc GR . . . .
C12 C -0.19222(14) 0.33260(10) 0.82816(11) 0.0507(4) Uani 1 1 d . . . . .
H12A H -0.2209 0.3813 0.8414 0.076 Uiso 1 1 calc GR . . . .
H12B H -0.2431 0.2947 0.8477 0.076 Uiso 1 1 calc GR . . . .
H12C H -0.2084 0.3281 0.7658 0.076 Uiso 1 1 calc GR . . . .
C13 C -0.0207(2) 0.32869(9) 0.97119(9) 0.0512(4) Uani 1 1 d . . . . .
H13A H 0.0737 0.3190 1.0018 0.077 Uiso 1 1 calc GR . . . .
H13B H -0.0769 0.2926 0.9888 0.077 Uiso 1 1 calc GR . . . .
H13C H -0.0443 0.3783 0.9852 0.077 Uiso 1 1 calc GR . . . .
C20 C 0.23799(12) 0.53715(6) 0.78442(7) 0.0297(2) Uani 1 1 d . . . . .
C21 C 0.38678(14) 0.52611(8) 0.83172(10) 0.0423(3) Uani 1 1 d . . . . .
H21A H 0.4000 0.5234 0.8940 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.4381 0.5675 0.8193 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.4176 0.4803 0.8122 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.19325(17) 0.60983(7) 0.81377(11) 0.0456(3) Uani 1 1 d . . . . .
H22A H 0.0988 0.6185 0.7825 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.2476 0.6500 0.8018 0.068 Uiso 1 1 calc GR . . . .
H22C H 0.2046 0.6077 0.8758 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.21957(15) 0.53866(8) 0.68730(8) 0.0400(3) Uani 1 1 d . . . . .
H23A H 0.2534 0.4927 0.6701 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.2693 0.5803 0.6737 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.1242 0.5439 0.6559 0.060 Uiso 1 1 calc GR . . . .
C30 C -0.21736(12) 0.49503(7) 0.62179(7) 0.0291(2) Uani 1 1 d . . . . .
C31 C -0.24698(16) 0.48387(8) 0.52408(8) 0.0436(3) Uani 1 1 d . . . . .
H31A H -0.2748 0.4329 0.5092 0.065 Uiso 1 1 calc GR . . . .
H31B H -0.1661 0.4943 0.5075 0.065 Uiso 1 1 calc GR . . . .
H31C H -0.3189 0.5172 0.4932 0.065 Uiso 1 1 calc GR . . . .
C32 C -0.17144(15) 0.57481(7) 0.63829(9) 0.0387(3) Uani 1 1 d . . . . .
H32A H -0.2376 0.6071 0.5996 0.058 Uiso 1 1 calc GR . . . .
H32B H -0.0847 0.5808 0.6275 0.058 Uiso 1 1 calc GR . . . .
H32C H -0.1626 0.5877 0.6983 0.058 Uiso 1 1 calc GR . . . .
C33 C -0.34452(14) 0.48118(10) 0.64624(11) 0.0490(4) Uani 1 1 d . . . . .
H33A H -0.4144 0.5154 0.6148 0.073 Uiso 1 1 calc GR . . . .
H33B H -0.3266 0.4886 0.7084 0.073 Uiso 1 1 calc GR . . . .
H33C H -0.3746 0.4306 0.6313 0.073 Uiso 1 1 calc GR . . . .
C40 C 0.42712(11) 0.29527(7) 0.91107(7) 0.0290(2) Uani 1 1 d . . . . .
C41 C 0.47370(14) 0.22780(8) 0.87178(9) 0.0400(3) Uani 1 1 d . . . . .
H41A H 0.4984 0.2425 0.8205 0.060 Uiso 1 1 calc GR . . . .
H41B H 0.4010 0.1917 0.8555 0.060 Uiso 1 1 calc GR . . . .
H41C H 0.5516 0.2060 0.9142 0.060 Uiso 1 1 calc GR . . . .
C42 C 0.38545(15) 0.26739(9) 0.98804(9) 0.0422(3) Uani 1 1 d . . . . .
H42A H 0.4592 0.2392 1.0265 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.3065 0.2358 0.9675 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.3640 0.3093 1.0194 0.063 Uiso 1 1 calc GR . . . .
C43 C 0.54430(12) 0.34907(8) 0.94059(9) 0.0379(3) Uani 1 1 d . . . . .
H43A H 0.6197 0.3248 0.9825 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.5166 0.3920 0.9675 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.5717 0.3649 0.8907 0.057 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
Si1 N1 1.7345(9) . ?
Si1 N2 1.7409(10) . ?
Si1 N3 1.7961(9) . ?
Si1 C1 1.8641(12) . ?
Si2 N1 1.7332(9) . ?
Si2 N2 1.7373(9) . ?
Si2 N4 1.7987(9) . ?
Si2 C2 1.8677(11) . ?
P1 Cl1 2.0921(4) . ?
P1 Cl2 2.1069(4) . ?
P1 N3 1.6646(9) . ?
P2 Cl3 2.1011(4) . ?
P2 Cl4 2.0999(4) . ?
P2 N4 1.6660(9) . ?
N1 C10 1.4812(13) . ?
N2 C20 1.4826(14) . ?
N3 C30 1.5367(14) . ?
N4 C40 1.5362(14) . ?
C10 C11 1.5182(17) . ?
C10 C12 1.5245(18) . ?
C10 C13 1.5262(16) . ?
C20 C21 1.5297(18) . ?
C20 C22 1.5261(19) . ?
C20 C23 1.5315(17) . ?
C30 C31 1.5372(17) . ?
C30 C32 1.5275(18) . ?
C30 C33 1.5187(19) . ?
C40 C41 1.5291(18) . ?
C40 C42 1.5285(18) . ?
C40 C43 1.5299(18) . ?

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
N1 Si1 N2 86.69(4) . . ?
N1 Si1 N3 113.73(4) . . ?
N1 Si1 C1 110.49(5) . . ?
N2 Si1 N3 116.35(4) . . ?
N2 Si1 C1 114.03(6) . . ?
N3 Si1 C1 112.88(5) . . ?
N1 Si2 N2 86.84(4) . . ?
N1 Si2 N4 115.19(4) . . ?
N1 Si2 C2 113.44(5) . . ?
N2 Si2 N4 114.38(4) . . ?
N2 Si2 C2 110.83(5) . . ?
N4 Si2 C2 113.46(5) . . ?
Cl1 P1 Cl2 97.264(18) . . ?
N3 P1 Cl1 107.27(3) . . ?
N3 P1 Cl2 105.53(4) . . ?
Cl4 P2 Cl3 96.954(18) . . ?
N4 P2 Cl3 105.74(4) . . ?
N4 P2 Cl4 107.79(4) . . ?
Si2 N1 Si1 92.99(4) . . ?
C10 N1 Si1 132.77(7) . . ?
C10 N1 Si2 133.11(7) . . ?
Si2 N2 Si1 92.62(4) . . ?
C20 N2 Si1 133.71(8) . . ?
C20 N2 Si2 132.48(8) . . ?
P1 N3 Si1 107.22(5) . . ?
C30 N3 Si1 124.34(7) . . ?
C30 N3 P1 128.34(7) . . ?
P2 N4 Si2 106.14(5) . . ?
C40 N4 Si2 124.81(7) . . ?
C40 N4 P2 128.73(7) . . ?
N1 C10 C11 109.37(9) . . ?
N1 C10 C12 109.97(9) . . ?
N1 C10 C13 110.54(10) . . ?
C11 C10 C12 108.22(12) . . ?
C11 C10 C13 110.14(11) . . ?
C12 C10 C13 108.57(12) . . ?
N2 C20 C21 109.70(10) . . ?
N2 C20 C22 110.20(11) . . ?
N2 C20 C23 109.44(9) . . ?
C21 C20 C23 108.42(12) . . ?
C22 C20 C21 108.54(11) . . ?
C22 C20 C23 110.51(11) . . ?
N3 C30 C31 112.64(10) . . ?
C32 C30 N3 109.59(9) . . ?
C32 C30 C31 105.23(10) . . ?
C33 C30 N3 108.89(10) . . ?
C33 C30 C31 109.02(12) . . ?
C33 C30 C32 111.47(12) . . ?
C41 C40 N4 112.50(9) . . ?
C41 C40 C43 108.61(11) . . ?
C42 C40 N4 110.40(10) . . ?
C42 C40 C41 106.22(11) . . ?
C42 C40 C43 110.71(11) . . ?
C43 C40 N4 108.40(10) . . ?

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
Si1 N1 C10 C11 130.47(10) . . . . ?
Si1 N1 C10 C12 11.76(15) . . . . ?
Si1 N1 C10 C13 -108.11(12) . . . . ?
Si1 N2 C20 C21 170.01(9) . . . . ?
Si1 N2 C20 C22 50.56(14) . . . . ?
Si1 N2 C20 C23 -71.15(14) . . . . ?
Si1 N3 C30 C31 159.64(9) . . . . ?
Si1 N3 C30 C32 42.87(13) . . . . ?
Si1 N3 C30 C33 -79.30(13) . . . . ?
Si2 N1 C10 C11 -65.12(13) . . . . ?
Si2 N1 C10 C12 176.17(10) . . . . ?
Si2 N1 C10 C13 56.31(15) . . . . ?
Si2 N2 C20 C21 6.02(15) . . . . ?
Si2 N2 C20 C22 -113.42(12) . . . . ?
Si2 N2 C20 C23 124.86(11) . . . . ?
Si2 N4 C40 C41 164.36(9) . . . . ?
Si2 N4 C40 C42 45.91(14) . . . . ?
Si2 N4 C40 C43 -75.52(11) . . . . ?
P1 N3 C30 C31 -24.41(15) . . . . ?
P1 N3 C30 C32 -141.18(10) . . . . ?
P1 N3 C30 C33 96.65(13) . . . . ?
P2 N4 C40 C41 -22.96(15) . . . . ?
P2 N4 C40 C42 -141.41(10) . . . . ?
P2 N4 C40 C43 97.16(11) . . . . ?
Cl1 P1 N3 Si1 -123.95(4) . . . . ?
Cl1 P1 N3 C30 59.55(9) . . . . ?
Cl2 P1 N3 Si1 133.12(4) . . . . ?
Cl2 P1 N3 C30 -43.38(9) . . . . ?
Cl3 P2 N4 Si2 129.49(4) . . . . ?
Cl3 P2 N4 C40 -44.26(10) . . . . ?
Cl4 P2 N4 Si2 -127.65(4) . . . . ?
Cl4 P2 N4 C40 58.60(10) . . . . ?
N1 Si1 N2 Si2 -7.04(4) . . . . ?
N1 Si1 N2 C20 -175.29(10) . . . . ?
N1 Si1 N3 P1 -29.81(6) . . . . ?
N1 Si1 N3 C30 146.86(8) . . . . ?
N1 Si2 N2 Si1 7.04(4) . . . . ?
N1 Si2 N2 C20 175.53(10) . . . . ?
N1 Si2 N4 P2 65.07(6) . . . . ?
N1 Si2 N4 C40 -120.87(9) . . . . ?
N2 Si1 N1 Si2 7.06(4) . . . . ?
N2 Si1 N1 C10 175.73(10) . . . . ?
N2 Si1 N3 P1 68.66(6) . . . . ?
N2 Si1 N3 C30 -114.67(9) . . . . ?
N2 Si2 N1 Si1 -7.07(4) . . . . ?
N2 Si2 N1 C10 -175.68(10) . . . . ?
N2 Si2 N4 P2 -33.34(6) . . . . ?
N2 Si2 N4 C40 140.72(8) . . . . ?
N3 Si1 N1 Si2 124.46(4) . . . . ?
N3 Si1 N1 C10 -66.87(10) . . . . ?
N3 Si1 N2 Si2 -121.95(4) . . . . ?
N3 Si1 N2 C20 69.80(11) . . . . ?
N4 Si2 N1 Si1 -122.59(4) . . . . ?
N4 Si2 N1 C10 68.80(10) . . . . ?
N4 Si2 N2 Si1 123.34(4) . . . . ?
N4 Si2 N2 C20 -68.17(11) . . . . ?
C1 Si1 N1 Si2 -107.39(6) . . . . ?
C1 Si1 N1 C10 61.29(11) . . . . ?
C1 Si1 N2 Si2 103.94(6) . . . . ?
C1 Si1 N2 C20 -64.30(11) . . . . ?
C1 Si1 N3 P1 -156.73(6) . . . . ?
C1 Si1 N3 C30 19.95(10) . . . . ?
C2 Si2 N1 Si1 104.29(6) . . . . ?
C2 Si2 N1 C10 -64.32(11) . . . . ?
C2 Si2 N2 Si1 -106.86(5) . . . . ?
C2 Si2 N2 C20 61.62(11) . . . . ?
C2 Si2 N4 P2 -161.82(6) . . . . ?
C2 Si2 N4 C40 12.24(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

###END###
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ma39_0m
_database_code_depnum_ccdc_archive 'CCDC 1843227'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2018-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Cl2 N2 P2'
_chemical_formula_sum            'C10 H20 Cl2 N2 P2'
_chemical_formula_weight         301.12
_chemical_melting_point          413
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4427(5)
_cell_length_b                   12.4838(4)
_cell_length_c                   16.5416(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.8663(12)
_cell_angle_gamma                90
_cell_volume                     2946.81(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.56
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.767
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.44
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32698
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         39.388
_diffrn_reflns_theta_min         2.168
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7610
_reflns_number_total             8717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+1.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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
P1 P 0.00083(2) 0.65151(2) 0.32820(2) 0.01246(3) Uani 1 1 d . . . . .
P2 P 0.05049(2) 0.88032(2) 0.34267(2) 0.01552(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16110(2) 0.92931(2) 0.43290(2) 0.02316(4) Uani 1 1 d . . . . .
Cl2 Cl -0.04628(2) 0.99460(2) 0.36881(2) 0.02746(4) Uani 1 1 d . . . . .
N1 N 0.07864(3) 0.66889(4) 0.26068(3) 0.01334(8) Uani 1 1 d . . . . .
N2 N 0.01261(4) 0.77053(4) 0.38447(3) 0.01422(8) Uani 1 1 d . . . . .
C1 C -0.00344(4) 0.76685(6) 0.47183(4) 0.01582(9) Uani 1 1 d . . . . .
H1 H 0.0099 0.8402 0.4950 0.019 Uiso 1 1 calc R . . . .
C2 C 0.06387(5) 0.68993(6) 0.52340(4) 0.01929(11) Uani 1 1 d . . . . .
H2A H 0.1294 0.7111 0.5205 0.023 Uiso 1 1 calc R . . . .
H2B H 0.0542 0.6164 0.5014 0.023 Uiso 1 1 calc R . . . .
C3 C 0.04719(6) 0.69191(7) 0.61248(4) 0.02251(12) Uani 1 1 d . . . . .
H3A H 0.0894 0.6396 0.6446 0.027 Uiso 1 1 calc R . . . .
H3B H 0.0623 0.7640 0.6358 0.027 Uiso 1 1 calc R . . . .
C4 C -0.05435(7) 0.66459(8) 0.61919(5) 0.02912(16) Uani 1 1 d . . . . .
H4A H -0.0638 0.6693 0.6771 0.035 Uiso 1 1 calc R . . . .
H4B H -0.0681 0.5902 0.6003 0.035 Uiso 1 1 calc R . . . .
C5 C -0.12128(6) 0.74148(9) 0.56751(5) 0.03076(18) Uani 1 1 d . . . . .
H5A H -0.1119 0.8148 0.5902 0.037 Uiso 1 1 calc R . . . .
H5B H -0.1867 0.7201 0.5703 0.037 Uiso 1 1 calc R . . . .
C6 C -0.10542(5) 0.74180(8) 0.47808(4) 0.02580(15) Uani 1 1 d . . . . .
H6A H -0.1222 0.6709 0.4533 0.031 Uiso 1 1 calc R . . . .
H6B H -0.1465 0.7961 0.4472 0.031 Uiso 1 1 calc R . . . .
C10 C 0.18011(4) 0.64089(5) 0.27395(4) 0.01480(9) Uani 1 1 d . . . . .
C11 C 0.21472(5) 0.62988(7) 0.36563(4) 0.02057(12) Uani 1 1 d . . . . .
H11A H 0.2057 0.6979 0.3929 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.2815 0.6113 0.3745 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.1792 0.5733 0.3883 0.031 Uiso 1 1 calc GR . . . .
C12 C 0.23329(5) 0.73202(8) 0.24007(5) 0.02668(15) Uani 1 1 d . . . . .
H12A H 0.2088 0.7425 0.1820 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.3001 0.7140 0.2463 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.2251 0.7981 0.2702 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.19654(6) 0.53553(7) 0.23173(6) 0.02792(16) Uani 1 1 d . . . . .
H13A H 0.1614 0.4782 0.2538 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.2635 0.5183 0.2415 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.1752 0.5424 0.1728 0.042 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 1.7160(5) . ?
P1 N1 1.7338(5) 2 ?
P1 N2 1.7477(6) . ?
P2 Cl1 2.1020(2) . ?
P2 Cl2 2.0886(3) . ?
P2 N2 1.6650(6) . ?
N1 P1 1.7337(5) 2 ?
N1 C10 1.4895(8) . ?
N2 C1 1.4992(8) . ?
C1 H1 1.0000 . ?
C1 C2 1.5295(9) . ?
C1 C6 1.5247(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5295(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5262(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5270(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5315(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 C11 1.5281(9) . ?
C10 C12 1.5267(10) . ?
C10 C13 1.5249(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N1 P1 N1 81.18(3) . 2 ?
N1 P1 N2 110.03(3) 2 . ?
N1 P1 N2 102.67(3) . . ?
Cl2 P2 Cl1 96.537(11) . . ?
N2 P2 Cl1 101.95(2) . . ?
N2 P2 Cl2 101.72(2) . . ?
P1 N1 P1 96.99(3) . 2 ?
C10 N1 P1 127.05(4) . . ?
C10 N1 P1 127.11(4) . 2 ?
P2 N2 P1 119.34(3) . . ?
C1 N2 P1 118.07(4) . . ?
C1 N2 P2 122.34(4) . . ?
N2 C1 H1 107.0 . . ?
N2 C1 C2 112.17(5) . . ?
N2 C1 C6 111.48(5) . . ?
C2 C1 H1 107.0 . . ?
C6 C1 H1 107.0 . . ?
C6 C1 C2 111.78(6) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C3 110.25(6) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.24(6) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.56(7) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.49(7) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 C5 110.85(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C10 C11 109.35(5) . . ?
N1 C10 C12 108.07(6) . . ?
N1 C10 C13 110.73(5) . . ?
C12 C10 C11 108.98(6) . . ?
C13 C10 C11 109.07(6) . . ?
C13 C10 C12 110.61(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 C10 C11 -19.44(8) . . . . ?
P1 N1 C10 C11 -159.11(5) 2 . . . ?
P1 N1 C10 C12 -137.93(6) . . . . ?
P1 N1 C10 C12 82.40(7) 2 . . . ?
P1 N1 C10 C13 100.77(7) . . . . ?
P1 N1 C10 C13 -38.90(8) 2 . . . ?
P1 N2 C1 C2 59.64(6) . . . . ?
P1 N2 C1 C6 -66.58(7) . . . . ?
P2 N2 C1 C2 -114.56(6) . . . . ?
P2 N2 C1 C6 119.22(6) . . . . ?
Cl1 P2 N2 P1 -127.99(3) . . . . ?
Cl1 P2 N2 C1 46.13(5) . . . . ?
Cl2 P2 N2 P1 132.64(3) . . . . ?
Cl2 P2 N2 C1 -53.24(5) . . . . ?
N1 P1 N1 P1 -14.40(4) 2 . . 2 ?
N1 P1 N1 C10 -163.07(4) 2 . . . ?
N1 P1 N2 P2 -60.29(4) 2 . . . ?
N1 P1 N2 P2 24.82(4) . . . . ?
N1 P1 N2 C1 -149.56(4) . . . . ?
N1 P1 N2 C1 125.34(4) 2 . . . ?
N2 P1 N1 P1 -123.09(3) . . . 2 ?
N2 P1 N1 C10 88.24(5) . . . . ?
N2 C1 C2 C3 177.98(6) . . . . ?
N2 C1 C6 C5 -178.38(7) . . . . ?
C1 C2 C3 C4 56.72(9) . . . . ?
C2 C1 C6 C5 55.18(9) . . . . ?
C2 C3 C4 C5 -56.93(9) . . . . ?
C3 C4 C5 C6 55.94(10) . . . . ?
C4 C5 C6 C1 -55.04(11) . . . . ?
C6 C1 C2 C3 -55.96(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_mat38n
_database_code_depnum_ccdc_archive 'CCDC 1843226'
_audit_update_record             
;
2018-05-14 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_audit_creation_date             2018-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H54.46 Li2 N4 O2 P2'
_chemical_formula_sum            'C28 H54.05 Li2 N4 O2 P2'
_chemical_formula_weight         554.62
_chemical_melting_point          391
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'
Li Li -0.0003 0.0001 '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'

_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                   18.8882(6)
_cell_length_b                   10.0899(3)
_cell_length_c                   19.7056(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.0191(9)
_cell_angle_gamma                90
_cell_volume                     3315.31(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62159
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.387
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      99.94
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9714
_reflns_number_total             11816
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         11816
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.166
_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)+(0.0666P)²+2.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 \\sim C4-C2 \\sim C4-C3
 with sigma of 0.02
 O1-C1 \\sim O1-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(C4A) = Uanis(C1A) = Uanis(C3A)
Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A)
Uanis(C1) = Uanis(C2) = Uanis(C4) = Uanis(C3)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4)
Uanis(C1A) = Uanis(C1) = Uanis(C2A) = Uanis(C2) = Uanis(C3) = Uanis(C3A) =
Uanis(C4) = Uanis(C4A)
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(H2AA)=Sof(C3A)=Sof(H3AA)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C30(H30)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4A(H4AA,H4AB)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C1A(H1AA), C2A(H2AA), C3A(H3AA)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.19799(2) 0.28596(3) 0.48009(2) 0.01482(7) Uani 1 1 d . . . . .
P2 P 0.33500(2) 0.36506(3) 0.59878(2) 0.01510(7) Uani 1 1 d . . . . .
Li1 Li 0.28243(14) 0.4915(2) 0.46139(14) 0.0230(4) Uani 1 1 d . . . . .
Li2 Li 0.20822(14) 0.5371(2) 0.53734(13) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.15338(6) 0.68648(10) 0.55355(7) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.29852(8) 0.61184(12) 0.39382(7) 0.0349(3) Uani 1 1 d D . . . .
N1 N 0.30129(6) 0.29789(10) 0.50515(6) 0.01618(18) Uani 1 1 d . . . . .
N2 N 0.23354(6) 0.34005(10) 0.57574(5) 0.01494(18) Uani 1 1 d . . . . .
N3 N 0.16503(6) 0.42842(10) 0.43465(6) 0.01742(19) Uani 1 1 d . . . . .
N4 N 0.33190(6) 0.52468(10) 0.57883(6) 0.01801(19) Uani 1 1 d . . . . .
C10 C 0.34454(8) 0.19207(13) 0.48811(7) 0.0216(2) Uani 1 1 d . . . . .
C11 C 0.30340(9) 0.17129(16) 0.40094(8) 0.0276(3) Uani 1 1 d . . . . .
H11A H 0.2483 0.1408 0.3834 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.3329 0.1046 0.3881 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.3026 0.2551 0.3755 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.43099(9) 0.23712(18) 0.51554(10) 0.0332(3) Uani 1 1 d . . . . .
H12A H 0.4311 0.3200 0.4897 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.4601 0.1688 0.5033 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.4572 0.2514 0.5713 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.34390(11) 0.06159(15) 0.52745(10) 0.0348(3) Uani 1 1 d . . . . .
H13A H 0.3705 0.0744 0.5833 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.3724 -0.0065 0.5143 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.2884 0.0333 0.5099 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.20764(7) 0.28661(12) 0.63001(7) 0.0177(2) Uani 1 1 d . . . . .
C21 C 0.24131(8) 0.37530(15) 0.70131(7) 0.0248(3) Uani 1 1 d . . . . .
H21A H 0.3000 0.3733 0.7263 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.2228 0.3430 0.7372 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.2226 0.4664 0.6861 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.23670(9) 0.14378(14) 0.65402(9) 0.0278(3) Uani 1 1 d . . . . .
H22A H 0.2154 0.0869 0.6084 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.2178 0.1116 0.6896 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.2954 0.1416 0.6794 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.11592(8) 0.29038(14) 0.59101(8) 0.0228(2) Uani 1 1 d . . . . .
H23A H 0.0975 0.3821 0.5777 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.0973 0.2550 0.6262 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.0942 0.2365 0.5442 0.034 Uiso 1 1 calc GR . . . .
C5 C 0.09536(9) 0.68937(15) 0.58139(9) 0.0270(3) Uani 1 1 d . . . . .
H5A H 0.1179 0.6501 0.6334 0.032 Uiso 1 1 calc R . . . .
H5B H 0.0466 0.6394 0.5465 0.032 Uiso 1 1 calc R . . . .
C6 C 0.07589(9) 0.83478(16) 0.58334(9) 0.0311(3) Uani 1 1 d . . . . .
H6A H 0.1152 0.8776 0.6316 0.037 Uiso 1 1 calc R . . . .
H6B H 0.0212 0.8466 0.5774 0.037 Uiso 1 1 calc R . . . .
C7 C 0.08208(8) 0.88899(14) 0.51418(9) 0.0265(3) Uani 1 1 d . . . . .
H7A H 0.0325 0.8714 0.4657 0.032 Uiso 1 1 calc R . . . .
H7B H 0.0929 0.9855 0.5191 0.032 Uiso 1 1 calc R . . . .
C8 C 0.15262(9) 0.81178(14) 0.51778(10) 0.0293(3) Uani 1 1 d . . . . .
H8A H 0.1462 0.7976 0.4655 0.035 Uiso 1 1 calc R . . . .
H8B H 0.2033 0.8604 0.5486 0.035 Uiso 1 1 calc R . . . .
C24 C 0.09119(7) 0.42229(12) 0.36142(7) 0.0169(2) Uani 1 1 d . . . . .
H24 H 0.0629 0.3378 0.3601 0.020 Uiso 1 1 calc R . . . .
C25 C 0.03553(8) 0.53768(14) 0.35407(7) 0.0214(2) Uani 1 1 d . . . . .
H25A H 0.0643 0.6222 0.3594 0.026 Uiso 1 1 calc R . . . .
H25B H 0.0214 0.5327 0.3964 0.026 Uiso 1 1 calc R . . . .
C26 C -0.04148(8) 0.53711(16) 0.27712(8) 0.0271(3) Uani 1 1 d . . . . .
H26A H -0.0732 0.4570 0.2739 0.033 Uiso 1 1 calc R . . . .
H26B H -0.0742 0.6158 0.2741 0.033 Uiso 1 1 calc R . . . .
C27 C -0.02299(9) 0.53862(15) 0.20982(8) 0.0262(3) Uani 1 1 d . . . . .
H27A H -0.0737 0.5325 0.1610 0.031 Uiso 1 1 calc R . . . .
H27B H 0.0034 0.6233 0.2097 0.031 Uiso 1 1 calc R . . . .
C28 C 0.03146(9) 0.42362(15) 0.21517(8) 0.0270(3) Uani 1 1 d . . . . .
H28A H 0.0458 0.4305 0.1730 0.032 Uiso 1 1 calc R . . . .
H28B H 0.0024 0.3391 0.2088 0.032 Uiso 1 1 calc R . . . .
C29 C 0.10803(8) 0.42299(15) 0.29234(7) 0.0236(3) Uani 1 1 d . . . . .
H29A H 0.1403 0.5023 0.2955 0.028 Uiso 1 1 calc R . . . .
H29B H 0.1401 0.3437 0.2950 0.028 Uiso 1 1 calc R . . . .
C30 C 0.39987(7) 0.60384(12) 0.63357(7) 0.0180(2) Uani 1 1 d . . . . .
H30 H 0.4212 0.5610 0.6852 0.022 Uiso 1 1 calc R . . . .
C31 C 0.46792(8) 0.61125(16) 0.61263(10) 0.0299(3) Uani 1 1 d . . . . .
H31A H 0.4471 0.6483 0.5602 0.036 Uiso 1 1 calc R . . . .
H31B H 0.4879 0.5207 0.6123 0.036 Uiso 1 1 calc R . . . .
C32 C 0.53749(8) 0.69725(16) 0.66903(10) 0.0312(3) Uani 1 1 d . . . . .
H32A H 0.5619 0.6557 0.7206 0.037 Uiso 1 1 calc R . . . .
H32B H 0.5791 0.7024 0.6520 0.037 Uiso 1 1 calc R . . . .
C33 C 0.50926(8) 0.83660(15) 0.67414(9) 0.0279(3) Uani 1 1 d . . . . .
H33A H 0.5547 0.8882 0.7132 0.034 Uiso 1 1 calc R . . . .
H33B H 0.4901 0.8818 0.6240 0.034 Uiso 1 1 calc R . . . .
C34 C 0.44218(9) 0.83120(15) 0.69568(9) 0.0281(3) Uani 1 1 d . . . . .
H34A H 0.4221 0.9220 0.6952 0.034 Uiso 1 1 calc R . . . .
H34B H 0.4632 0.7956 0.7485 0.034 Uiso 1 1 calc R . . . .
C35 C 0.37264(8) 0.74359(14) 0.63975(8) 0.0231(2) Uani 1 1 d . . . . .
H35A H 0.3315 0.7383 0.6573 0.028 Uiso 1 1 calc R . . . .
H35B H 0.3476 0.7852 0.5882 0.028 Uiso 1 1 calc R . . . .
C1 C 0.2511(2) 0.7361(3) 0.37523(19) 0.0481(4) Uani 0.728(3) 1 d D . P A 1
H1A H 0.1939 0.7165 0.3586 0.058 Uiso 0.728(3) 1 calc R . P A 1
H1B H 0.2715 0.7951 0.4206 0.058 Uiso 0.728(3) 1 calc R . P A 1
C2 C 0.2605(2) 0.7984(3) 0.31277(19) 0.0481(4) Uani 0.728(3) 1 d D . P A 1
H2A H 0.2496 0.8948 0.3098 0.058 Uiso 0.728(3) 1 calc R . P A 1
H2B H 0.2250 0.7571 0.2625 0.058 Uiso 0.728(3) 1 calc R . P A 1
C3 C 0.34784(19) 0.7707(3) 0.33737(19) 0.0481(4) Uani 0.728(3) 1 d D . P A 1
H3A H 0.3839 0.8287 0.3803 0.058 Uiso 0.728(3) 1 calc R . P A 1
H3B H 0.3604 0.7794 0.2941 0.058 Uiso 0.728(3) 1 calc R . P A 1
C4 C 0.3519(2) 0.6235(3) 0.36346(19) 0.0481(4) Uani 0.728(3) 1 d D . P A 1
H4 H 0.3843 0.5552 0.3595 0.058 Uiso 0.728(3) 1 calc R . P A 1
C1A C 0.2983(5) 0.7446(8) 0.4002(5) 0.0481(4) Uani 0.272(3) 1 d . . P A 2
H1AA H 0.2950 0.7935 0.4398 0.058 Uiso 0.272(3) 1 calc R . P A 2
C2A C 0.3043(6) 0.8018(8) 0.3306(5) 0.0481(4) Uani 0.272(3) 1 d . . P A 2
H2AA H 0.3063 0.8925 0.3187 0.058 Uiso 0.272(3) 1 calc R . P A 2
C3A C 0.3061(5) 0.6949(8) 0.2900(5) 0.0481(4) Uani 0.272(3) 1 d . . P A 2
H3AA H 0.2955 0.6966 0.2379 0.058 Uiso 0.272(3) 1 calc R . P A 2
C4A C 0.3281(5) 0.5693(9) 0.3410(5) 0.0481(4) Uani 0.272(3) 1 d . . P A 2
H4AA H 0.2996 0.4897 0.3113 0.058 Uiso 0.272(3) 1 calc R . P A 2
H4AB H 0.3866 0.5527 0.3677 0.058 Uiso 0.272(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.6679(4) . ?
P1 Li1 2.745(2) . ?
P1 Li2 2.743(2) . ?
P1 N1 1.7776(11) . ?
P1 N2 1.7643(10) . ?
P1 N3 1.6528(11) . ?
P2 Li1 2.724(2) . ?
P2 Li2 2.737(2) . ?
P2 N1 1.7791(10) . ?
P2 N2 1.7677(10) . ?
P2 N4 1.6524(11) . ?
Li1 Li2 2.527(3) . ?
Li1 O1 1.929(3) . ?
Li1 N1 2.097(3) . ?
Li1 N3 2.122(3) . ?
Li1 N4 2.076(3) . ?
Li2 O2 1.939(2) . ?
Li2 N2 2.101(3) . ?
Li2 N3 2.100(3) . ?
Li2 N4 2.085(2) . ?
O2 C5 1.4379(17) . ?
O2 C8 1.4442(18) . ?
O1 C1 1.483(3) . ?
O1 C4 1.398(3) . ?
O1 C1A 1.346(8) . ?
O1 C4A 1.458(8) . ?
N1 C10 1.4758(16) . ?
N2 C20 1.4715(15) . ?
N3 C24 1.4631(15) . ?
N4 C30 1.4657(15) . ?
C10 C11 1.5310(19) . ?
C10 C12 1.528(2) . ?
C10 C13 1.531(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.5295(18) . ?
C20 C22 1.5356(19) . ?
C20 C23 1.5304(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C25 1.5293(18) . ?
C24 C29 1.5366(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5306(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.522(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5290(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C30 C31 1.5253(19) . ?
C30 C35 1.5253(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.531(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.515(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5366(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.466(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.511(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.561(4) . ?
C4 H4 0.9500 . ?
C1A H1AA 0.9500 . ?
C1A C2A 1.541(11) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.352(12) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.547(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?

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
P2 P1 Li1 60.41(5) . . ?
P2 P1 Li2 60.74(5) . . ?
Li2 P1 Li1 54.84(7) . . ?
N1 P1 P2 41.42(3) . . ?
N1 P1 Li1 49.83(6) . . ?
N1 P1 Li2 88.11(6) . . ?
N2 P1 P2 40.99(3) . . ?
N2 P1 Li1 87.49(6) . . ?
N2 P1 Li2 49.98(6) . . ?
N2 P1 N1 82.24(5) . . ?
N3 P1 P2 100.26(4) . . ?
N3 P1 Li1 50.57(6) . . ?
N3 P1 Li2 49.86(6) . . ?
N3 P1 N1 100.17(5) . . ?
N3 P1 N2 99.62(5) . . ?
P1 P2 Li1 61.19(5) . . ?
P1 P2 Li2 60.99(5) . . ?
Li1 P2 Li2 55.14(7) . . ?
N1 P2 P1 41.38(3) . . ?
N1 P2 Li1 50.34(6) . . ?
N1 P2 Li2 88.30(6) . . ?
N2 P2 P1 40.90(3) . . ?
N2 P2 Li1 88.08(6) . . ?
N2 P2 Li2 50.15(6) . . ?
N2 P2 N1 82.10(5) . . ?
N4 P2 P1 99.88(4) . . ?
N4 P2 Li1 49.55(6) . . ?
N4 P2 Li2 49.51(6) . . ?
N4 P2 N1 99.74(5) . . ?
N4 P2 N2 99.50(5) . . ?
P2 Li1 P1 58.40(5) . . ?
Li2 Li1 P1 62.56(8) . . ?
Li2 Li1 P2 62.69(7) . . ?
O1 Li1 P1 149.14(12) . . ?
O1 Li1 P2 151.53(12) . . ?
O1 Li1 Li2 127.26(13) . . ?
O1 Li1 N1 144.97(14) . . ?
O1 Li1 N3 120.18(13) . . ?
O1 Li1 N4 122.26(13) . . ?
N1 Li1 P1 40.37(5) . . ?
N1 Li1 P2 40.77(5) . . ?
N1 Li1 Li2 87.73(10) . . ?
N1 Li1 N3 77.20(9) . . ?
N3 Li1 P1 36.99(5) . . ?
N3 Li1 P2 87.52(8) . . ?
N3 Li1 Li2 52.84(8) . . ?
N4 Li1 P1 87.58(8) . . ?
N4 Li1 P2 37.28(5) . . ?
N4 Li1 Li2 52.77(8) . . ?
N4 Li1 N1 77.95(9) . . ?
N4 Li1 N3 101.30(11) . . ?
P2 Li2 P1 58.27(5) . . ?
Li1 Li2 P1 62.61(8) . . ?
Li1 Li2 P2 62.17(7) . . ?
O2 Li2 P1 147.79(11) . . ?
O2 Li2 P2 147.62(12) . . ?
O2 Li2 Li1 136.64(13) . . ?
O2 Li2 N2 136.49(13) . . ?
O2 Li2 N3 124.68(12) . . ?
O2 Li2 N4 124.69(12) . . ?
N2 Li2 P1 40.02(5) . . ?
N2 Li2 P2 40.24(5) . . ?
N2 Li2 Li1 86.87(10) . . ?
N3 Li2 P1 36.98(5) . . ?
N3 Li2 P2 87.61(8) . . ?
N3 Li2 Li1 53.62(8) . . ?
N3 Li2 N2 76.86(9) . . ?
N4 Li2 P1 87.44(8) . . ?
N4 Li2 P2 37.06(5) . . ?
N4 Li2 Li1 52.44(8) . . ?
N4 Li2 N2 77.20(9) . . ?
N4 Li2 N3 101.71(11) . . ?
C5 O2 Li2 129.84(11) . . ?
C5 O2 C8 109.50(10) . . ?
C8 O2 Li2 118.93(11) . . ?
C1 O1 Li1 115.44(14) . . ?
C4 O1 Li1 136.70(17) . . ?
C4 O1 C1 107.24(18) . . ?
C1A O1 Li1 123.6(4) . . ?
C1A O1 C4A 112.3(5) . . ?
C4A O1 Li1 123.0(3) . . ?
P1 N1 P2 97.20(5) . . ?
P1 N1 Li1 89.80(8) . . ?
P2 N1 Li1 88.88(8) . . ?
C10 N1 P1 122.71(9) . . ?
C10 N1 P2 123.02(8) . . ?
C10 N1 Li1 125.85(11) . . ?
P1 N2 P2 98.11(5) . . ?
P1 N2 Li2 89.99(8) . . ?
P2 N2 Li2 89.62(8) . . ?
C20 N2 P1 124.99(8) . . ?
C20 N2 P2 123.79(8) . . ?
C20 N2 Li2 120.76(10) . . ?
P1 N3 Li1 92.44(8) . . ?
P1 N3 Li2 93.16(8) . . ?
Li2 N3 Li1 73.53(10) . . ?
C24 N3 P1 116.07(8) . . ?
C24 N3 Li1 131.18(10) . . ?
C24 N3 Li2 136.98(10) . . ?
P2 N4 Li1 93.16(8) . . ?
P2 N4 Li2 93.43(8) . . ?
Li1 N4 Li2 74.80(10) . . ?
C30 N4 P2 115.79(8) . . ?
C30 N4 Li1 133.50(11) . . ?
C30 N4 Li2 133.51(10) . . ?
N1 C10 C11 108.12(11) . . ?
N1 C10 C12 108.54(11) . . ?
N1 C10 C13 111.72(11) . . ?
C12 C10 C11 109.41(12) . . ?
C12 C10 C13 109.75(13) . . ?
C13 C10 C11 109.26(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C20 C21 108.45(10) . . ?
N2 C20 C22 112.02(11) . . ?
N2 C20 C23 108.08(10) . . ?
C21 C20 C22 109.38(11) . . ?
C21 C20 C23 109.33(11) . . ?
C23 C20 C22 109.54(11) . . ?
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 . . ?
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 . . ?
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 . . ?
O2 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
O2 C5 C6 105.45(12) . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
C5 C6 C7 101.72(11) . . ?
H6A C6 H6B 109.3 . . ?
C7 C6 H6A 111.4 . . ?
C7 C6 H6B 111.4 . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 C6 102.05(12) . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
O2 C8 C7 106.24(12) . . ?
O2 C8 H8A 110.5 . . ?
O2 C8 H8B 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N3 C24 H24 108.2 . . ?
N3 C24 C25 110.83(10) . . ?
N3 C24 C29 112.05(10) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C29 109.38(10) . . ?
C29 C24 H24 108.2 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C24 C25 C26 112.47(11) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.28(12) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.89(11) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.41(11) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C24 C29 H29A 109.0 . . ?
C24 C29 H29B 109.0 . . ?
C28 C29 C24 112.86(11) . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N4 C30 H30 108.0 . . ?
N4 C30 C31 112.68(11) . . ?
N4 C30 C35 110.55(10) . . ?
C31 C30 H30 108.0 . . ?
C35 C30 H30 108.0 . . ?
C35 C30 C31 109.56(11) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 112.12(12) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.30(12) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.50(12) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.44(12) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C30 C35 C34 112.48(11) . . ?
C30 C35 H35A 109.1 . . ?
C30 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
O1 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 O1 105.8(2) . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
C1 C2 H2A 111.5 . . ?
C1 C2 H2B 111.5 . . ?
C1 C2 C3 101.3(3) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
C2 C3 H3A 111.9 . . ?
C2 C3 H3B 111.9 . . ?
C2 C3 C4 99.1(2) . . ?
H3A C3 H3B 109.6 . . ?
C4 C3 H3A 111.9 . . ?
C4 C3 H3B 111.9 . . ?
O1 C4 C3 106.7(2) . . ?
O1 C4 H4 126.6 . . ?
C3 C4 H4 126.6 . . ?
O1 C1A H1AA 126.7 . . ?
O1 C1A C2A 106.6(6) . . ?
C2A C1A H1AA 126.7 . . ?
C1A C2A H2AA 127.5 . . ?
C3A C2A C1A 105.1(7) . . ?
C3A C2A H2AA 127.5 . . ?
C2A C3A H3AA 125.0 . . ?
C2A C3A C4A 110.1(7) . . ?
C4A C3A H3AA 125.0 . . ?
O1 C4A C3A 98.4(6) . . ?
O1 C4A H4AA 112.1 . . ?
O1 C4A H4AB 112.1 . . ?
C3A C4A H4AA 112.1 . . ?
C3A C4A H4AB 112.1 . . ?
H4AA C4A H4AB 109.7 . . ?

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 P2 N1 Li1 89.66(8) . . . . ?
P1 P2 N1 C10 -137.03(12) . . . . ?
P1 P2 N2 Li2 -89.94(8) . . . . ?
P1 P2 N2 C20 142.41(12) . . . . ?
P1 P2 N4 Li1 -37.69(8) . . . . ?
P1 P2 N4 Li2 37.25(8) . . . . ?
P1 P2 N4 C30 179.90(8) . . . . ?
P1 N1 C10 C11 59.87(14) . . . . ?
P1 N1 C10 C12 178.47(10) . . . . ?
P1 N1 C10 C13 -60.38(14) . . . . ?
P1 N2 C20 C21 -170.39(9) . . . . ?
P1 N2 C20 C22 68.79(13) . . . . ?
P1 N2 C20 C23 -51.97(13) . . . . ?
P1 N3 C24 C25 138.05(9) . . . . ?
P1 N3 C24 C29 -99.46(11) . . . . ?
P2 P1 N1 Li1 -88.85(8) . . . . ?
P2 P1 N1 C10 137.22(12) . . . . ?
P2 P1 N2 Li2 89.61(8) . . . . ?
P2 P1 N2 C20 -141.77(12) . . . . ?
P2 P1 N3 Li1 37.00(8) . . . . ?
P2 P1 N3 Li2 -36.64(7) . . . . ?
P2 P1 N3 C24 175.99(8) . . . . ?
P2 N1 C10 C11 -173.61(9) . . . . ?
P2 N1 C10 C12 -55.01(14) . . . . ?
P2 N1 C10 C13 66.13(15) . . . . ?
P2 N2 C20 C21 57.10(13) . . . . ?
P2 N2 C20 C22 -63.72(13) . . . . ?
P2 N2 C20 C23 175.52(9) . . . . ?
P2 N4 C30 C31 90.29(13) . . . . ?
P2 N4 C30 C35 -146.74(9) . . . . ?
Li1 P1 N1 P2 88.85(8) . . . . ?
Li1 P1 N1 C10 -133.93(13) . . . . ?
Li1 P1 N2 P2 -45.32(6) . . . . ?
Li1 P1 N2 Li2 44.29(8) . . . . ?
Li1 P1 N2 C20 172.91(11) . . . . ?
Li1 P1 N3 Li2 -73.63(10) . . . . ?
Li1 P1 N3 C24 138.99(13) . . . . ?
Li1 P2 N1 P1 -89.66(8) . . . . ?
Li1 P2 N1 C10 133.31(13) . . . . ?
Li1 P2 N2 P1 45.75(7) . . . . ?
Li1 P2 N2 Li2 -44.19(9) . . . . ?
Li1 P2 N2 C20 -171.84(11) . . . . ?
Li1 P2 N4 Li2 74.94(10) . . . . ?
Li1 P2 N4 C30 -142.41(13) . . . . ?
Li1 O1 C1 C2 -169.3(2) . . . . ?
Li1 O1 C4 C3 -160.1(2) . . . . ?
Li1 O1 C1A C2A -174.2(4) . . . . ?
Li1 O1 C4A C3A 165.4(4) . . . . ?
Li1 N1 C10 C11 -57.45(16) . . . . ?
Li1 N1 C10 C12 61.14(16) . . . . ?
Li1 N1 C10 C13 -177.71(13) . . . . ?
Li1 N3 C24 C25 -102.54(15) . . . . ?
Li1 N3 C24 C29 19.95(17) . . . . ?
Li1 N4 C30 C31 -32.60(19) . . . . ?
Li1 N4 C30 C35 90.37(16) . . . . ?
Li2 P1 N1 P2 45.42(6) . . . . ?
Li2 P1 N1 Li1 -43.43(9) . . . . ?
Li2 P1 N1 C10 -177.36(11) . . . . ?
Li2 P1 N2 P2 -89.61(8) . . . . ?
Li2 P1 N2 C20 128.62(13) . . . . ?
Li2 P1 N3 Li1 73.63(10) . . . . ?
Li2 P1 N3 C24 -147.38(13) . . . . ?
Li2 P2 N1 P1 -45.56(6) . . . . ?
Li2 P2 N1 Li1 44.10(9) . . . . ?
Li2 P2 N1 C10 177.41(11) . . . . ?
Li2 P2 N2 P1 89.94(8) . . . . ?
Li2 P2 N2 C20 -127.65(12) . . . . ?
Li2 P2 N4 Li1 -74.94(10) . . . . ?
Li2 P2 N4 C30 142.65(13) . . . . ?
Li2 O2 C5 C6 178.68(13) . . . . ?
Li2 O2 C8 C7 158.62(12) . . . . ?
Li2 N2 C20 C21 -55.78(14) . . . . ?
Li2 N2 C20 C22 -176.60(11) . . . . ?
Li2 N2 C20 C23 62.64(14) . . . . ?
Li2 N3 C24 C25 10.14(19) . . . . ?
Li2 N3 C24 C29 132.63(14) . . . . ?
Li2 N4 C30 C31 -146.32(14) . . . . ?
Li2 N4 C30 C35 -23.35(18) . . . . ?
O2 C5 C6 C7 34.17(15) . . . . ?
O1 C1 C2 C3 -39.2(3) . . . . ?
O1 C1A C2A C3A 1.0(9) . . . . ?
N1 P1 N2 P2 4.46(5) . . . . ?
N1 P1 N2 Li2 94.07(8) . . . . ?
N1 P1 N2 C20 -137.31(10) . . . . ?
N1 P1 N3 Li1 -5.12(8) . . . . ?
N1 P1 N3 Li2 -78.76(8) . . . . ?
N1 P1 N3 C24 133.87(9) . . . . ?
N1 P2 N2 P1 -4.46(5) . . . . ?
N1 P2 N2 Li2 -94.40(8) . . . . ?
N1 P2 N2 C20 137.95(10) . . . . ?
N1 P2 N4 Li1 4.33(8) . . . . ?
N1 P2 N4 Li2 79.27(8) . . . . ?
N1 P2 N4 C30 -138.08(9) . . . . ?
N2 P1 N1 P2 -4.42(5) . . . . ?
N2 P1 N1 Li1 -93.27(8) . . . . ?
N2 P1 N1 C10 132.79(10) . . . . ?
N2 P1 N3 Li1 78.64(8) . . . . ?
N2 P1 N3 Li2 5.01(8) . . . . ?
N2 P1 N3 C24 -142.37(9) . . . . ?
N2 P2 N1 P1 4.42(5) . . . . ?
N2 P2 N1 Li1 94.08(8) . . . . ?
N2 P2 N1 C10 -132.62(11) . . . . ?
N2 P2 N4 Li1 -79.21(8) . . . . ?
N2 P2 N4 Li2 -4.26(8) . . . . ?
N2 P2 N4 C30 138.39(9) . . . . ?
N3 P1 N1 P2 94.03(6) . . . . ?
N3 P1 N1 Li1 5.18(8) . . . . ?
N3 P1 N1 C10 -128.75(10) . . . . ?
N3 P1 N2 P2 -94.61(6) . . . . ?
N3 P1 N2 Li2 -5.00(8) . . . . ?
N3 P1 N2 C20 123.63(10) . . . . ?
N3 C24 C25 C26 178.35(11) . . . . ?
N3 C24 C29 C28 -177.13(11) . . . . ?
N4 P2 N1 P1 -93.94(6) . . . . ?
N4 P2 N1 Li1 -4.28(8) . . . . ?
N4 P2 N1 C10 129.03(10) . . . . ?
N4 P2 N2 P1 94.16(6) . . . . ?
N4 P2 N2 Li2 4.22(8) . . . . ?
N4 P2 N2 C20 -123.43(10) . . . . ?
N4 C30 C31 C32 178.46(12) . . . . ?
N4 C30 C35 C34 -179.13(11) . . . . ?
C5 O2 C8 C7 -7.87(16) . . . . ?
C5 C6 C7 C8 -37.84(15) . . . . ?
C6 C7 C8 O2 28.89(15) . . . . ?
C8 O2 C5 C6 -16.77(16) . . . . ?
C24 C25 C26 C27 -56.32(16) . . . . ?
C25 C24 C29 C28 -53.81(15) . . . . ?
C25 C26 C27 C28 55.57(17) . . . . ?
C26 C27 C28 C29 -54.93(17) . . . . ?
C27 C28 C29 C24 55.04(17) . . . . ?
C29 C24 C25 C26 54.31(15) . . . . ?
C30 C31 C32 C33 -56.61(18) . . . . ?
C31 C30 C35 C34 -54.36(16) . . . . ?
C31 C32 C33 C34 55.83(17) . . . . ?
C32 C33 C34 C35 -55.13(17) . . . . ?
C33 C34 C35 C30 55.53(17) . . . . ?
C35 C30 C31 C32 54.94(17) . . . . ?
C1 O1 C4 C3 10.1(3) . . . . ?
C1 C2 C3 C4 42.9(3) . . . . ?
C2 C3 C4 O1 -33.3(3) . . . . ?
C4 O1 C1 C2 18.2(3) . . . . ?
C1A O1 C4A C3A -26.1(8) . . . . ?
C1A C2A C3A C4A -17.6(10) . . . . ?
C2A C3A C4A O1 26.5(9) . . . . ?
C4A O1 C1A C2A 17.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
