# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2bn5hp
_database_code_depnum_ccdc_archive 'CCDC 2164342'
loop_
_audit_author_name
_audit_author_address
'chen wei'
;Dalian university of Technology
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H62 N7 P'
_chemical_formula_sum            'C35 H62 N7 P'
_chemical_formula_weight         611.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1956(5)
_cell_length_b                   16.7938(7)
_cell_length_c                   21.6192(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.677(2)
_cell_angle_gamma                90
_cell_volume                     4051.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.883
_cell_measurement_theta_min      2.327
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.7391.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4199
_reflns_number_total             7117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.042
_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)+(0.1084P)²+0.5746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2055
_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. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 P1, C2, C2A, C3, C3A, C15, C15A, C19, C27, C27A, C33, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=Sof(H19A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H19)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 FVAR(1)
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) H28(0.5) H28A(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12), C19(H19), C19(H19A), C20(H20), C28(H28), C28(H28A), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB), C3(H3A,H3B), C3A(H3AA,H3AB), C11(H11A,H11B),
 C13(H13A,H13B), C15(H15A,H15B), C15A(H15C,H15D), C26(H26A,H26B), C27(H27A,
 H27B), C27A(H27C,H27D), C29(H29A,H29B), C33(H33A,H33B), C33A(H33C,H33D),
 C34(H34A,H34B)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62392(7) 0.31321(5) 0.63476(4) 0.0373(2) Uani 1 1 d . . . . .
N1 N 0.9459(2) 0.28033(14) 0.81222(11) 0.0378(6) Uani 1 1 d . . . . .
N2 N 0.7158(2) 0.38580(14) 0.80134(11) 0.0383(6) Uani 1 1 d . . . . .
N3 N 0.7616(2) 0.27269(14) 0.74459(12) 0.0423(6) Uani 1 1 d . . . . .
N4 N 0.6792(2) 0.52778(14) 0.78585(11) 0.0405(6) Uani 1 1 d . . . . .
N5 N 0.5684(2) 0.46279(15) 0.84644(12) 0.0464(7) Uani 1 1 d . . . . .
N6 N 0.8371(2) 0.17251(13) 0.81354(12) 0.0391(6) Uani 1 1 d . . . . .
N7 N 0.64784(19) 0.37569(13) 0.69584(11) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.8408(3) 0.24697(17) 0.78816(14) 0.0362(7) Uani 1 1 d . . . . .
C2 C 0.9631(13) 0.3014(9) 0.5246(7) 0.064(4) Uani 0.353(9) 1 d . U P A 1
H2A H 1.008297 0.313939 0.488337 0.077 Uiso 0.353(9) 1 calc R U P A 1
H2B H 1.015541 0.267802 0.553004 0.077 Uiso 0.353(9) 1 calc R U P A 1
C2A C 1.0035(7) 0.2808(5) 0.5575(5) 0.089(3) Uani 0.647(9) 1 d . U P A 2
H2AA H 1.050756 0.285405 0.520859 0.106 Uiso 0.647(9) 1 calc R U P A 2
H2AB H 1.056935 0.257325 0.591373 0.106 Uiso 0.647(9) 1 calc R U P A 2
C3 C 0.9398(15) 0.3790(12) 0.5579(9) 0.059(4) Uani 0.353(9) 1 d . U P A 1
H3A H 0.999169 0.384688 0.594151 0.071 Uiso 0.353(9) 1 calc R U P A 1
H3B H 0.951043 0.424125 0.529493 0.071 Uiso 0.353(9) 1 calc R U P A 1
C3A C 0.9735(8) 0.3613(6) 0.5763(4) 0.056(2) Uani 0.647(9) 1 d . U P A 2
H3AA H 0.951243 0.393994 0.539028 0.068 Uiso 0.647(9) 1 calc R U P A 2
H3AB H 1.044325 0.386048 0.599096 0.068 Uiso 0.647(9) 1 calc R U P A 2
C4 C 0.6577(3) 0.45373(17) 0.80789(14) 0.0380(7) Uani 1 1 d . . . . .
C5 C 1.0221(3) 0.4164(2) 0.83388(18) 0.0669(11) Uani 1 1 d . . . . .
H5A H 0.952294 0.425032 0.857611 0.100 Uiso 1 1 calc R U . . .
H5B H 1.042222 0.466186 0.813417 0.100 Uiso 1 1 calc R U . . .
H5C H 1.090387 0.399367 0.862005 0.100 Uiso 1 1 calc R U . . .
C6 C 0.7732(3) 0.54244(18) 0.74363(14) 0.0412(8) Uani 1 1 d . . . . .
H6 H 0.813885 0.490196 0.738234 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4392(4) 0.5726(2) 0.8870(2) 0.0904(15) Uani 1 1 d . . . . .
H7A H 0.466395 0.567356 0.931037 0.136 Uiso 1 1 calc R U . . .
H7B H 0.365846 0.541390 0.878012 0.136 Uiso 1 1 calc R U . . .
H7C H 0.422775 0.628759 0.877258 0.136 Uiso 1 1 calc R U . . .
C8 C 0.9394(3) 0.16032(18) 0.85383(14) 0.0397(7) Uani 1 1 d . . . . .
C9 C 0.5349(3) 0.5425(2) 0.84812(16) 0.0560(9) Uani 1 1 d . . . . .
C10 C 1.0070(3) 0.22589(18) 0.85309(14) 0.0401(7) Uani 1 1 d . . . . .
C11 C 0.4026(4) 0.3820(3) 0.47965(19) 0.0795(13) Uani 1 1 d . . . . .
H11A H 0.381285 0.350807 0.441491 0.095 Uiso 1 1 calc R U . . .
H11B H 0.440347 0.432315 0.467455 0.095 Uiso 1 1 calc R U . . .
C12 C 0.9938(3) 0.35355(17) 0.78601(15) 0.0433(8) Uani 1 1 d . . . . .
H12 H 0.928455 0.375529 0.756606 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2892(4) 0.4009(3) 0.5113(2) 0.0923(15) Uani 1 1 d . . . . .
H13A H 0.236120 0.435403 0.483954 0.111 Uiso 1 1 calc R U . . .
H13B H 0.245555 0.350973 0.518627 0.111 Uiso 1 1 calc R U . . .
C14 C 0.7088(2) 0.34714(17) 0.74544(14) 0.0369(7) Uani 1 1 d . . . . .
C15 C 0.7736(16) 0.2501(11) 0.5511(8) 0.052(4) Uani 0.353(9) 1 d . U P A 1
H15A H 0.696440 0.238463 0.527122 0.063 Uiso 0.353(9) 1 calc R U P A 1
H15B H 0.793854 0.203797 0.578368 0.063 Uiso 0.353(9) 1 calc R U P A 1
C15A C 0.8004(10) 0.2327(6) 0.5723(5) 0.068(3) Uani 0.647(9) 1 d . U P A 2
H15C H 0.807159 0.200116 0.610556 0.081 Uiso 0.647(9) 1 calc R U P A 2
H15D H 0.737598 0.208463 0.543330 0.081 Uiso 0.647(9) 1 calc R U P A 2
C16 C 0.7201(3) 0.56702(19) 0.67986(14) 0.0494(8) Uani 1 1 d . . . . .
H16A H 0.659374 0.528128 0.664685 0.074 Uiso 1 1 calc R U . . .
H16B H 0.783657 0.569184 0.651287 0.074 Uiso 1 1 calc R U . . .
H16C H 0.683008 0.619649 0.682310 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7306(6) 0.0891(4) 0.7395(3) 0.0560(19) Uani 0.5 1 d . . P B 1
H17A H 0.672319 0.045564 0.734286 0.084 Uiso 0.5 1 calc R U P B 1
H17B H 0.810343 0.069148 0.731806 0.084 Uiso 0.5 1 calc R U P B 1
H17C H 0.707652 0.131776 0.710047 0.084 Uiso 0.5 1 calc R U P B 1
C17A C 0.7433(6) 0.0413(4) 0.7781(4) 0.0570(19) Uani 0.5 1 d . . P B 2
H17D H 0.794982 0.042342 0.743617 0.085 Uiso 0.5 1 calc R U P B 2
H17E H 0.663725 0.021581 0.763174 0.085 Uiso 0.5 1 calc R U P B 2
H17F H 0.778387 0.005953 0.810792 0.085 Uiso 0.5 1 calc R U P B 2
C18 C 0.8685(3) 0.5988(2) 0.77156(16) 0.0527(9) Uani 1 1 d . . . . .
H18A H 0.836406 0.653122 0.771358 0.079 Uiso 1 1 calc R U . . .
H18B H 0.938344 0.597125 0.747040 0.079 Uiso 1 1 calc R U . . .
H18C H 0.892495 0.582709 0.814343 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7592(3) 0.3194(2) 0.58919(19) 0.0627(10) Uani 1 1 d . U . . .
H19 H 0.816631 0.300799 0.624073 0.075 Uiso 0.353(9) 1 calc R U P A 1
H19A H 0.734812 0.347587 0.549420 0.075 Uiso 0.647(9) 1 calc R U P A 2
C20 C 0.5227(3) 0.37613(18) 0.58379(14) 0.0440(8) Uani 1 1 d . . . . .
H20 H 0.564974 0.427160 0.575988 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6045(4) 0.67093(19) 0.7977(2) 0.0755(13) Uani 1 1 d . . . . .
H21A H 0.676626 0.694533 0.819019 0.113 Uiso 1 1 calc R U . . .
H21B H 0.533220 0.695871 0.812752 0.113 Uiso 1 1 calc R U . . .
H21C H 0.604944 0.679680 0.752924 0.113 Uiso 1 1 calc R U . . .
C22 C 0.6026(3) 0.58363(18) 0.81063(15) 0.0495(9) Uani 1 1 d . . . . .
C23 C 0.4443(3) 0.3426(2) 0.8307(2) 0.0766(12) Uani 1 1 d . . . . .
H23A H 0.389936 0.374270 0.802763 0.115 Uiso 1 1 calc R U . . .
H23B H 0.397989 0.303589 0.852577 0.115 Uiso 1 1 calc R U . . .
H23C H 0.501800 0.314645 0.806612 0.115 Uiso 1 1 calc R U . . .
C24 C 1.1232(3) 0.2436(2) 0.88879(16) 0.0553(9) Uani 1 1 d . . . . .
H24A H 1.182522 0.259016 0.860082 0.083 Uiso 1 1 calc R U . . .
H24B H 1.151277 0.196174 0.912021 0.083 Uiso 1 1 calc R U . . .
H24C H 1.112349 0.287391 0.917797 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6360(3) 0.1394(3) 0.8411(2) 0.0875(14) Uani 1 1 d . . . . .
H25A H 0.666234 0.137704 0.884899 0.131 Uiso 1 1 calc R U . . .
H25B H 0.570863 0.100678 0.833656 0.131 Uiso 1 1 calc R U . . .
H25C H 0.605911 0.192903 0.830664 0.131 Uiso 1 1 calc R U . . .
C26 C 0.4901(3) 0.3358(2) 0.52160(15) 0.0564(9) Uani 1 1 d . . . . .
H26A H 0.564163 0.327525 0.500333 0.068 Uiso 1 1 calc R U . . .
H26B H 0.455639 0.282703 0.529197 0.068 Uiso 1 1 calc R U . . .
C27 C 0.8170(12) 0.3830(7) 0.5794(8) 0.069(4) Uani 0.353(9) 1 d . U P A 1
H27A H 0.822524 0.414036 0.618459 0.083 Uiso 0.353(9) 1 calc R U P A 1
H27B H 0.767294 0.414552 0.548332 0.083 Uiso 0.353(9) 1 calc R U P A 1
C27A C 0.8692(5) 0.3594(3) 0.6178(3) 0.0407(16) Uani 0.647(9) 1 d . U P A 2
H27C H 0.895616 0.331624 0.656945 0.049 Uiso 0.647(9) 1 calc R U P A 2
H27D H 0.848601 0.414826 0.628537 0.049 Uiso 0.647(9) 1 calc R U P A 2
C28 C 0.7330(3) 0.1196(2) 0.80233(18) 0.0571(9) Uani 1 1 d . . . . .
H28 H 0.765360 0.071547 0.825232 0.069 Uiso 0.5 1 calc R U P B 1
H28A H 0.698002 0.145462 0.763278 0.069 Uiso 0.5 1 calc R U P B 2
C29 C 0.3205(4) 0.4423(3) 0.5718(2) 0.0851(14) Uani 1 1 d . . . . .
H29A H 0.246254 0.451256 0.592830 0.102 Uiso 1 1 calc R U . . .
H29B H 0.355420 0.495049 0.563626 0.102 Uiso 1 1 calc R U . . .
C30 C 0.9616(3) 0.08458(19) 0.88935(17) 0.0542(9) Uani 1 1 d . . . . .
H30A H 0.894311 0.074135 0.914474 0.081 Uiso 1 1 calc R U . . .
H30B H 1.035653 0.089511 0.916563 0.081 Uiso 1 1 calc R U . . .
H30C H 0.969462 0.040467 0.860280 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5899(5) 0.3601(3) 0.9259(2) 0.0973(16) Uani 1 1 d . . . . .
H31A H 0.657457 0.334701 0.907460 0.146 Uiso 1 1 calc R U . . .
H31B H 0.545593 0.319916 0.947615 0.146 Uiso 1 1 calc R U . . .
H31C H 0.620102 0.401127 0.955332 0.146 Uiso 1 1 calc R U . . .
C32 C 0.5106(3) 0.3964(2) 0.87710(18) 0.0619(10) Uani 1 1 d . . . . .
H32 H 0.446377 0.422272 0.899597 0.074 Uiso 1 1 calc R U . . .
C33 C 0.8718(11) 0.2604(9) 0.5058(6) 0.063(3) Uani 0.353(9) 1 d . U P A 1
H33A H 0.899707 0.206762 0.494499 0.075 Uiso 0.353(9) 1 calc R U P A 1
H33B H 0.834861 0.285317 0.467358 0.075 Uiso 0.353(9) 1 calc R U P A 1
C33A C 0.9164(7) 0.2298(5) 0.5435(6) 0.096(3) Uani 0.647(9) 1 d . U P A 2
H33C H 0.950239 0.176034 0.551997 0.115 Uiso 0.647(9) 1 calc R U P A 2
H33D H 0.897226 0.233175 0.498062 0.115 Uiso 0.647(9) 1 calc R U P A 2
C34 C 0.4086(3) 0.3956(2) 0.61485(17) 0.0593(10) Uani 1 1 d . . . . .
H34A H 0.370433 0.345491 0.627143 0.071 Uiso 1 1 calc R U . . .
H34B H 0.429462 0.427086 0.652916 0.071 Uiso 1 1 calc R U . . .
C35 C 1.0981(3) 0.3352(2) 0.74757(18) 0.0625(10) Uani 1 1 d . . . . .
H35A H 1.164643 0.313050 0.774449 0.094 Uiso 1 1 calc R U . . .
H35B H 1.124359 0.384338 0.728244 0.094 Uiso 1 1 calc R U . . .
H35C H 1.072728 0.296539 0.715210 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N7 1.691(2) . ?
P1 C19 1.876(3) . ?
P1 C20 1.847(3) . ?
N1 C1 1.367(4) . ?
N1 C10 1.409(4) . ?
N1 C12 1.473(4) . ?
N2 C4 1.326(4) . ?
N2 C14 1.368(4) . ?
N3 C1 1.313(4) . ?
N3 C14 1.383(4) . ?
N4 C4 1.360(4) . ?
N4 C6 1.469(3) . ?
N4 C22 1.406(4) . ?
N5 C4 1.361(4) . ?
N5 C9 1.391(4) . ?
N5 C32 1.473(4) . ?
N6 C1 1.367(4) . ?
N6 C8 1.396(4) . ?
N6 C28 1.470(4) . ?
N7 C14 1.314(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.52(2) . ?
C2 C33 1.272(16) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.458(12) . ?
C2A C33A 1.315(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C27 1.487(19) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C27A 1.531(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C12 1.495(4) . ?
C6 H6 1.0000 . ?
C6 C16 1.513(4) . ?
C6 C18 1.515(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C9 1.503(4) . ?
C8 C10 1.337(4) . ?
C8 C30 1.496(4) . ?
C9 C22 1.345(4) . ?
C10 C24 1.488(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.523(6) . ?
C11 C26 1.497(5) . ?
C12 H12 1.0000 . ?
C12 C35 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C29 1.499(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C19 1.442(19) . ?
C15 C33 1.54(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C19 1.578(11) . ?
C15A C33A 1.487(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C28 1.450(8) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C28 1.425(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C27 1.276(11) . ?
C19 C27A 1.492(6) . ?
C20 H20 1.0000 . ?
C20 C26 1.523(4) . ?
C20 C34 1.526(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.493(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C32 1.501(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C28 1.462(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28 H28 1.0000 . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C34 1.518(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.456(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N7 P1 C19 107.01(14) . . ?
N7 P1 C20 99.28(13) . . ?
C20 P1 C19 97.90(17) . . ?
C1 N1 C10 109.3(2) . . ?
C1 N1 C12 121.6(2) . . ?
C10 N1 C12 127.6(2) . . ?
C4 N2 C14 120.6(3) . . ?
C1 N3 C14 123.5(3) . . ?
C4 N4 C6 121.8(2) . . ?
C4 N4 C22 110.2(2) . . ?
C22 N4 C6 127.9(2) . . ?
C4 N5 C9 109.7(2) . . ?
C4 N5 C32 124.2(3) . . ?
C9 N5 C32 125.9(3) . . ?
C1 N6 C8 109.5(2) . . ?
C1 N6 C28 122.4(3) . . ?
C8 N6 C28 127.8(3) . . ?
C14 N7 P1 116.7(2) . . ?
N1 C1 N6 106.0(2) . . ?
N3 C1 N1 130.4(3) . . ?
N3 C1 N6 123.2(3) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C33 C2 H2A 108.1 . . ?
C33 C2 H2B 108.1 . . ?
C33 C2 C3 116.8(13) . . ?
H2AA C2A H2AB 107.0 . . ?
C3A C2A H2AA 107.6 . . ?
C3A C2A H2AB 107.6 . . ?
C33A C2A H2AA 107.6 . . ?
C33A C2A H2AB 107.6 . . ?
C33A C2A C3A 119.0(7) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C27 C3 C2 112.7(14) . . ?
C27 C3 H3A 109.1 . . ?
C27 C3 H3B 109.1 . . ?
C2A C3A H3AA 109.6 . . ?
C2A C3A H3AB 109.6 . . ?
C2A C3A C27A 110.4(7) . . ?
H3AA C3A H3AB 108.1 . . ?
C27A C3A H3AA 109.6 . . ?
C27A C3A H3AB 109.6 . . ?
N2 C4 N4 130.3(3) . . ?
N2 C4 N5 123.5(3) . . ?
N4 C4 N5 105.8(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C5 H5A 109.5 . . ?
C12 C5 H5B 109.5 . . ?
C12 C5 H5C 109.5 . . ?
N4 C6 H6 106.4 . . ?
N4 C6 C16 111.4(2) . . ?
N4 C6 C18 112.0(2) . . ?
C16 C6 H6 106.4 . . ?
C16 C6 C18 113.8(3) . . ?
C18 C6 H6 106.4 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
N6 C8 C30 122.6(3) . . ?
C10 C8 N6 107.9(3) . . ?
C10 C8 C30 129.5(3) . . ?
N5 C9 C7 123.0(3) . . ?
C22 C9 N5 108.2(3) . . ?
C22 C9 C7 128.8(3) . . ?
N1 C10 C24 123.7(3) . . ?
C8 C10 N1 107.2(3) . . ?
C8 C10 C24 129.1(3) . . ?
H11A C11 H11B 108.0 . . ?
C13 C11 H11A 109.4 . . ?
C13 C11 H11B 109.4 . . ?
C26 C11 H11A 109.4 . . ?
C26 C11 H11B 109.4 . . ?
C26 C11 C13 111.4(3) . . ?
N1 C12 C5 112.8(3) . . ?
N1 C12 H12 106.4 . . ?
N1 C12 C35 111.2(3) . . ?
C5 C12 H12 106.4 . . ?
C5 C12 C35 113.1(3) . . ?
C35 C12 H12 106.4 . . ?
C11 C13 H13A 109.6 . . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C29 C13 C11 110.2(3) . . ?
C29 C13 H13A 109.6 . . ?
C29 C13 H13B 109.6 . . ?
N2 C14 N3 116.6(3) . . ?
N7 C14 N2 122.4(3) . . ?
N7 C14 N3 120.9(3) . . ?
H15A C15 H15B 107.8 . . ?
C19 C15 H15A 109.0 . . ?
C19 C15 H15B 109.0 . . ?
C19 C15 C33 113.0(13) . . ?
C33 C15 H15A 109.0 . . ?
C33 C15 H15B 109.0 . . ?
H15C C15A H15D 107.6 . . ?
C19 C15A H15C 108.7 . . ?
C19 C15A H15D 108.7 . . ?
C33A C15A H15C 108.7 . . ?
C33A C15A H15D 108.7 . . ?
C33A C15A C19 114.2(7) . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C17 H17A 109.5 . . ?
C28 C17 H17B 109.5 . . ?
C28 C17 H17C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C28 C17A H17D 109.5 . . ?
C28 C17A H17E 109.5 . . ?
C28 C17A H17F 109.5 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 94.8 . . ?
P1 C19 H19A 107.6 . . ?
C15 C19 P1 112.8(8) . . ?
C15 C19 H19 94.8 . . ?
C15A C19 P1 109.5(4) . . ?
C15A C19 H19A 107.6 . . ?
C27 C19 P1 125.2(5) . . ?
C27 C19 C15 120.0(9) . . ?
C27 C19 H19 94.8 . . ?
C27A C19 P1 118.8(3) . . ?
C27A C19 C15A 105.4(5) . . ?
C27A C19 H19A 107.6 . . ?
P1 C20 H20 108.4 . . ?
C26 C20 P1 111.3(2) . . ?
C26 C20 H20 108.4 . . ?
C26 C20 C34 109.6(3) . . ?
C34 C20 P1 110.8(2) . . ?
C34 C20 H20 108.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N4 C22 C21 124.4(3) . . ?
C9 C22 N4 106.1(3) . . ?
C9 C22 C21 129.4(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C23 H23A 109.5 . . ?
C32 C23 H23B 109.5 . . ?
C32 C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C28 C25 H25C 109.5 . . ?
C11 C26 C20 113.7(3) . . ?
C11 C26 H26A 108.8 . . ?
C11 C26 H26B 108.8 . . ?
C20 C26 H26A 108.8 . . ?
C20 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C3 C27 H27A 107.2 . . ?
C3 C27 H27B 107.2 . . ?
C19 C27 C3 120.5(12) . . ?
C19 C27 H27A 107.2 . . ?
C19 C27 H27B 107.2 . . ?
H27A C27 H27B 106.8 . . ?
C3A C27A H27C 108.7 . . ?
C3A C27A H27D 108.7 . . ?
C19 C27A C3A 114.1(5) . . ?
C19 C27A H27C 108.7 . . ?
C19 C27A H27D 108.7 . . ?
H27C C27A H27D 107.6 . . ?
N6 C28 H28 98.9 . . ?
N6 C28 H28A 97.3 . . ?
C17 C28 N6 108.8(4) . . ?
C17 C28 C25 131.2(4) . . ?
C17 C28 H28 98.9 . . ?
C17A C28 N6 122.1(4) . . ?
C17A C28 C25 120.4(4) . . ?
C17A C28 H28A 97.3 . . ?
C25 C28 N6 112.6(3) . . ?
C25 C28 H28 98.9 . . ?
C25 C28 H28A 97.3 . . ?
C13 C29 H29A 109.0 . . ?
C13 C29 H29B 109.0 . . ?
C13 C29 C34 112.9(3) . . ?
H29A C29 H29B 107.8 . . ?
C34 C29 H29A 109.0 . . ?
C34 C29 H29B 109.0 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N5 C32 C23 111.5(3) . . ?
N5 C32 H32 104.5 . . ?
C23 C32 H32 104.5 . . ?
C31 C32 N5 112.3(3) . . ?
C31 C32 C23 118.0(3) . . ?
C31 C32 H32 104.5 . . ?
C2 C33 C15 117.0(11) . . ?
C2 C33 H33A 108.1 . . ?
C2 C33 H33B 108.1 . . ?
C15 C33 H33A 108.1 . . ?
C15 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C2A C33A C15A 122.6(8) . . ?
C2A C33A H33C 106.7 . . ?
C2A C33A H33D 106.7 . . ?
C15A C33A H33C 106.7 . . ?
C15A C33A H33D 106.7 . . ?
H33C C33A H33D 106.6 . . ?
C20 C34 H34A 109.3 . . ?
C20 C34 H34B 109.3 . . ?
C29 C34 C20 111.5(3) . . ?
C29 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C12 C35 H35A 109.5 . . ?
C12 C35 H35B 109.5 . . ?
C12 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N7 C14 N2 -167.8(2) . . . . ?
P1 N7 C14 N3 6.9(3) . . . . ?
P1 C19 C27 C3 163.4(10) . . . . ?
P1 C19 C27A C3A -179.7(5) . . . . ?
P1 C20 C26 C11 176.7(3) . . . . ?
P1 C20 C34 C29 -175.9(2) . . . . ?
N5 C9 C22 N4 -0.2(4) . . . . ?
N5 C9 C22 C21 -177.9(4) . . . . ?
N6 C8 C10 N1 0.5(3) . . . . ?
N6 C8 C10 C24 178.6(3) . . . . ?
N7 P1 C19 C15 157.6(8) . . . . ?
N7 P1 C19 C15A 133.9(5) . . . . ?
N7 P1 C19 C27 -38.9(12) . . . . ?
N7 P1 C19 C27A 12.8(4) . . . . ?
N7 P1 C20 C26 176.9(2) . . . . ?
N7 P1 C20 C34 -60.9(2) . . . . ?
C1 N1 C10 C8 -0.1(3) . . . . ?
C1 N1 C10 C24 -178.3(3) . . . . ?
C1 N1 C12 C5 127.4(3) . . . . ?
C1 N1 C12 C35 -104.3(3) . . . . ?
C1 N3 C14 N2 -17.8(4) . . . . ?
C1 N3 C14 N7 167.2(3) . . . . ?
C1 N6 C8 C10 -0.8(3) . . . . ?
C1 N6 C8 C30 179.6(3) . . . . ?
C1 N6 C28 C17 73.6(5) . . . . ?
C1 N6 C28 C17A 124.6(5) . . . . ?
C1 N6 C28 C25 -80.0(4) . . . . ?
C2 C3 C27 C19 24(2) . . . . ?
C2A C3A C27A C19 -56.2(9) . . . . ?
C3 C2 C33 C15 -44(2) . . . . ?
C3A C2A C33A C15A -29.9(15) . . . . ?
C4 N2 C14 N3 -173.3(2) . . . . ?
C4 N2 C14 N7 1.7(4) . . . . ?
C4 N4 C6 C16 113.0(3) . . . . ?
C4 N4 C6 C18 -118.3(3) . . . . ?
C4 N4 C22 C9 0.3(4) . . . . ?
C4 N4 C22 C21 178.1(3) . . . . ?
C4 N5 C9 C7 -179.3(4) . . . . ?
C4 N5 C9 C22 0.2(4) . . . . ?
C4 N5 C32 C23 -64.2(4) . . . . ?
C4 N5 C32 C31 70.8(4) . . . . ?
C6 N4 C4 N2 5.4(5) . . . . ?
C6 N4 C4 N5 178.3(3) . . . . ?
C6 N4 C22 C9 -178.1(3) . . . . ?
C6 N4 C22 C21 -0.2(5) . . . . ?
C7 C9 C22 N4 179.2(4) . . . . ?
C7 C9 C22 C21 1.5(7) . . . . ?
C8 N6 C1 N1 0.7(3) . . . . ?
C8 N6 C1 N3 174.1(3) . . . . ?
C8 N6 C28 C17 -112.5(5) . . . . ?
C8 N6 C28 C17A -61.5(6) . . . . ?
C8 N6 C28 C25 93.9(4) . . . . ?
C9 N5 C4 N2 173.5(3) . . . . ?
C9 N5 C4 N4 0.0(4) . . . . ?
C9 N5 C32 C23 110.4(4) . . . . ?
C9 N5 C32 C31 -114.6(4) . . . . ?
C10 N1 C1 N3 -173.1(3) . . . . ?
C10 N1 C1 N6 -0.4(3) . . . . ?
C10 N1 C12 C5 -67.8(4) . . . . ?
C10 N1 C12 C35 60.5(4) . . . . ?
C11 C13 C29 C34 -55.4(5) . . . . ?
C12 N1 C1 N3 -5.9(5) . . . . ?
C12 N1 C1 N6 166.9(2) . . . . ?
C12 N1 C10 C8 -166.4(3) . . . . ?
C12 N1 C10 C24 15.4(5) . . . . ?
C13 C11 C26 C20 -55.2(4) . . . . ?
C13 C29 C34 C20 55.7(5) . . . . ?
C14 N2 C4 N4 -71.7(4) . . . . ?
C14 N2 C4 N5 116.6(3) . . . . ?
C14 N3 C1 N1 -53.5(4) . . . . ?
C14 N3 C1 N6 134.8(3) . . . . ?
C15 C19 C27 C3 -34(2) . . . . ?
C15A C19 C27A C3A 57.2(8) . . . . ?
C19 P1 N7 C14 -85.2(2) . . . . ?
C19 P1 C20 C26 68.2(2) . . . . ?
C19 P1 C20 C34 -169.7(2) . . . . ?
C19 C15 C33 C2 34.9(19) . . . . ?
C19 C15A C33A C2A 32.2(14) . . . . ?
C20 P1 N7 C14 173.5(2) . . . . ?
C20 P1 C19 C15 -100.1(8) . . . . ?
C20 P1 C19 C15A -123.8(5) . . . . ?
C20 P1 C19 C27 63.4(12) . . . . ?
C20 P1 C19 C27A 115.1(4) . . . . ?
C22 N4 C4 N2 -173.0(3) . . . . ?
C22 N4 C4 N5 -0.2(3) . . . . ?
C22 N4 C6 C16 -68.8(4) . . . . ?
C22 N4 C6 C18 59.9(4) . . . . ?
C26 C11 C13 C29 54.4(5) . . . . ?
C26 C20 C34 C29 -52.8(4) . . . . ?
C28 N6 C1 N1 175.6(3) . . . . ?
C28 N6 C1 N3 -11.0(4) . . . . ?
C28 N6 C8 C10 -175.3(3) . . . . ?
C28 N6 C8 C30 5.0(5) . . . . ?
C30 C8 C10 N1 -179.8(3) . . . . ?
C30 C8 C10 C24 -1.8(6) . . . . ?
C32 N5 C4 N2 -11.2(5) . . . . ?
C32 N5 C4 N4 175.3(3) . . . . ?
C32 N5 C9 C7 5.4(6) . . . . ?
C32 N5 C9 C22 -175.1(3) . . . . ?
C33 C2 C3 C27 17(2) . . . . ?
C33 C15 C19 P1 170.6(9) . . . . ?
C33 C15 C19 C27 6.2(18) . . . . ?
C33A C2A C3A C27A 39.2(12) . . . . ?
C33A C15A C19 P1 -172.2(7) . . . . ?
C33A C15A C19 C27A -43.4(9) . . . . ?
C34 C20 C26 C11 53.8(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.516 0.000 0.500 360.7 31.6 ?
2 -0.693 0.500 0.000 360.7 31.6 ?
3 0.233 0.611 0.533 7.3 0.0 ?
4 0.233 0.889 0.033 7.3 0.0 ?
5 0.767 0.111 0.967 7.3 0.0 ?
6 0.767 0.389 0.467 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2272051'
loop_
_audit_author_name
_audit_author_address
'Langqi Wen'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 N7 P S2'
_chemical_formula_sum            'C36 H50 N7 P S2'
_chemical_formula_weight         675.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3245(15)
_cell_length_b                   18.881(3)
_cell_length_c                   17.927(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.208(4)
_cell_angle_gamma                90
_cell_volume                     3794.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    272.0
_cell_measurement_theta_max      54.915
_cell_measurement_theta_min      4.535
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36147
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_temperature      272.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4100
_reflns_number_total             6578
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.098
_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)+(0.0724P)²+1.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00Q(H00Q), C00T(H00T)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00P(H00P), C00R(H00R), C00U(H00U), C00W(H00W),
 C00X(H00X), C012(H012), C013(H013), C014(H014)
2.c Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C00V(H00D,H00E,H00F), C00Y(H00G,H00I,H00J), C00Z(H00L,
 H00M,H00S), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C015(H01G,H01H,H01I),
 C016(H01J,H01K,H01L), C017(H01M,H01N,H01O), C018(H01P,H01Q,H01R), C019(H01S,
 H01T,H01U), C01A(H01V,H01W,H01X)
;
_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
P001 P 0.59001(7) 0.29357(4) 0.17024(4) 0.0387(2) Uani 1 1 d . . . . .
S002 S 0.76940(9) 0.40435(6) 0.16152(7) 0.0766(3) Uani 1 1 d . . . . .
S003 S 0.84369(9) 0.25199(6) 0.16762(8) 0.0858(4) Uani 1 1 d . . . . .
N004 N 0.5986(2) 0.35764(13) 0.31294(14) 0.0426(6) Uani 1 1 d . . . . .
N005 N 0.5016(2) 0.35409(12) 0.18977(13) 0.0396(6) Uani 1 1 d . . . . .
N006 N 0.4404(2) 0.43475(12) 0.27457(13) 0.0402(6) Uani 1 1 d . . . . .
N007 N 0.2519(2) 0.42116(13) 0.19501(14) 0.0441(6) Uani 1 1 d . . . . .
N008 N 0.5693(2) 0.35619(15) 0.44176(15) 0.0553(7) Uani 1 1 d . . . . .
N009 N 0.6877(3) 0.43652(14) 0.40964(15) 0.0556(8) Uani 1 1 d . . . . .
N00A N 0.3627(2) 0.50804(14) 0.16945(15) 0.0517(7) Uani 1 1 d . . . . .
C00B C 0.5138(3) 0.38278(15) 0.26002(16) 0.0360(7) Uani 1 1 d . . . . .
C00C C 0.6135(3) 0.38403(16) 0.38280(17) 0.0423(7) Uani 1 1 d . . . . .
C00D C 0.3577(3) 0.45258(16) 0.21567(17) 0.0400(7) Uani 1 1 d . . . . .
C00E C 0.5758(3) 0.21201(16) 0.22221(18) 0.0457(8) Uani 1 1 d . . . . .
C00F C 0.5324(3) 0.26918(16) 0.07443(17) 0.0442(8) Uani 1 1 d . . . . .
C00G C 0.1900(3) 0.45649(18) 0.13313(18) 0.0516(9) Uani 1 1 d . . . . .
C00H C 0.4345(3) 0.30289(19) 0.03690(19) 0.0580(9) Uani 1 1 d . . . . .
H00H H 0.400733 0.341032 0.059016 0.070 Uiso 1 1 calc R U . . .
C00I C 0.2584(3) 0.51025(19) 0.11742(19) 0.0568(9) Uani 1 1 d . . . . .
C00J C 0.7468(3) 0.31832(18) 0.16899(18) 0.0495(8) Uani 1 1 d . . . . .
C00K C 0.2140(3) 0.3598(2) 0.2363(2) 0.0644(10) Uani 1 1 d . . . . .
H00K H 0.281411 0.348801 0.275201 0.077 Uiso 1 1 calc R U . . .
C00L C 0.6149(4) 0.3919(2) 0.50688(19) 0.0664(10) Uani 1 1 d . . . . .
C00M C 0.6891(4) 0.4410(2) 0.4873(2) 0.0702(11) Uani 1 1 d . . . . .
C00N C 0.7493(3) 0.47979(19) 0.3584(2) 0.0664(10) Uani 1 1 d . . . . .
H00N H 0.728960 0.459217 0.308021 0.080 Uiso 1 1 calc R U . . .
C00O C 0.5821(4) 0.2142(2) 0.0388(2) 0.0791(13) Uani 1 1 d . . . . .
H00O H 0.649635 0.191597 0.063233 0.095 Uiso 1 1 calc R U . . .
C00P C 0.6552(4) 0.1898(2) 0.2819(2) 0.0676(11) Uani 1 1 d . . . . .
H00P H 0.724863 0.215415 0.296527 0.081 Uiso 1 1 calc R U . . .
C00Q C 0.4842(4) 0.2961(2) 0.4318(2) 0.0733(11) Uani 1 1 d . . . . .
H00Q H 0.480394 0.281428 0.379083 0.088 Uiso 1 1 calc R U . . .
C00R C 0.4353(4) 0.2248(2) -0.0682(2) 0.0813(13) Uani 1 1 d . . . . .
H00R H 0.401845 0.209663 -0.115889 0.098 Uiso 1 1 calc R U . . .
C00S C 0.0729(3) 0.4342(2) 0.0918(2) 0.0771(12) Uani 1 1 d . . . . .
H00A H 0.038562 0.472674 0.060981 0.116 Uiso 1 1 calc R U . . .
H00B H 0.020548 0.421387 0.127196 0.116 Uiso 1 1 calc R U . . .
H00C H 0.084000 0.394275 0.060409 0.116 Uiso 1 1 calc R U . . .
C00T C 0.4716(4) 0.5511(2) 0.1716(2) 0.0737(12) Uani 1 1 d . . . . .
H00T H 0.528565 0.532565 0.213365 0.088 Uiso 1 1 calc R U . . .
C00U C 0.3859(4) 0.2797(2) -0.0343(2) 0.0770(12) Uani 1 1 d . . . . .
H00U H 0.318448 0.302089 -0.059300 0.092 Uiso 1 1 calc R U . . .
C00V C 0.1118(4) 0.3788(3) 0.2780(2) 0.0870(13) Uani 1 1 d . . . . .
H00D H 0.042116 0.388719 0.242426 0.131 Uiso 1 1 calc R U . . .
H00E H 0.132569 0.419808 0.308690 0.131 Uiso 1 1 calc R U . . .
H00F H 0.095720 0.339808 0.309468 0.131 Uiso 1 1 calc R U . . .
C00W C 0.5342(4) 0.1925(3) -0.0314(2) 0.0920(15) Uani 1 1 d . . . . .
H00W H 0.569236 0.155319 -0.054388 0.110 Uiso 1 1 calc R U . . .
C00X C 0.4732(4) 0.1727(2) 0.2034(3) 0.0767(12) Uani 1 1 d . . . . .
H00X H 0.417266 0.186958 0.163060 0.092 Uiso 1 1 calc R U . . .
C00Y C 0.1941(4) 0.2949(2) 0.1886(3) 0.0892(14) Uani 1 1 d . . . . .
H00G H 0.195618 0.253900 0.220481 0.134 Uiso 1 1 calc R U . . .
H00I H 0.255917 0.290996 0.157369 0.134 Uiso 1 1 calc R U . . .
H00J H 0.117988 0.297941 0.157449 0.134 Uiso 1 1 calc R U . . .
C00Z C 0.2335(4) 0.5654(2) 0.0564(3) 0.1000(16) Uani 1 1 d . . . . .
H00L H 0.288237 0.559495 0.020599 0.150 Uiso 1 1 calc R U . . .
H00M H 0.243311 0.611776 0.078400 0.150 Uiso 1 1 calc R U . . .
H00S H 0.153272 0.560094 0.031359 0.150 Uiso 1 1 calc R U . . .
C010 C 0.7053(5) 0.5540(2) 0.3533(3) 0.0968(15) Uani 1 1 d . . . . .
H01A H 0.731605 0.578127 0.399829 0.145 Uiso 1 1 calc R U . . .
H01B H 0.619677 0.554085 0.343817 0.145 Uiso 1 1 calc R U . . .
H01C H 0.736122 0.577835 0.312838 0.145 Uiso 1 1 calc R U . . .
C011 C 0.5283(5) 0.2326(2) 0.4780(3) 0.0987(15) Uani 1 1 d . . . . .
H01D H 0.610511 0.224156 0.473157 0.148 Uiso 1 1 calc R U . . .
H01E H 0.481655 0.191887 0.460377 0.148 Uiso 1 1 calc R U . . .
H01F H 0.521096 0.241066 0.529933 0.148 Uiso 1 1 calc R U . . .
C012 C 0.5319(5) 0.0913(2) 0.3016(3) 0.0957(15) Uani 1 1 d . . . . .
H012 H 0.517618 0.050672 0.328309 0.115 Uiso 1 1 calc R U . . .
C013 C 0.4522(5) 0.1130(2) 0.2432(3) 0.0999(16) Uani 1 1 d . . . . .
H013 H 0.382350 0.087353 0.229580 0.120 Uiso 1 1 calc R U . . .
C014 C 0.6325(5) 0.1290(2) 0.3211(2) 0.0902(14) Uani 1 1 d . . . . .
H014 H 0.687656 0.114006 0.361464 0.108 Uiso 1 1 calc R U . . .
C015 C 0.5284(4) 0.5410(3) 0.1011(3) 0.1040(16) Uani 1 1 d . . . . .
H01G H 0.534932 0.491289 0.091099 0.156 Uiso 1 1 calc R U . . .
H01H H 0.606379 0.561965 0.108056 0.156 Uiso 1 1 calc R U . . .
H01I H 0.479904 0.563255 0.059338 0.156 Uiso 1 1 calc R U . . .
C016 C 0.5883(5) 0.3754(3) 0.5847(2) 0.1152(18) Uani 1 1 d . . . . .
H01J H 0.634848 0.335356 0.604473 0.173 Uiso 1 1 calc R U . . .
H01K H 0.504983 0.364629 0.582574 0.173 Uiso 1 1 calc R U . . .
H01L H 0.607892 0.415606 0.616846 0.173 Uiso 1 1 calc R U . . .
C017 C 0.4476(5) 0.6277(2) 0.1913(3) 0.1097(18) Uani 1 1 d . . . . .
H01M H 0.403624 0.650710 0.148352 0.164 Uiso 1 1 calc R U . . .
H01N H 0.522015 0.651791 0.205575 0.164 Uiso 1 1 calc R U . . .
H01O H 0.401977 0.628814 0.232547 0.164 Uiso 1 1 calc R U . . .
C018 C 0.3616(4) 0.3179(3) 0.4407(3) 0.1093(17) Uani 1 1 d . . . . .
H01P H 0.357234 0.326738 0.492977 0.164 Uiso 1 1 calc R U . . .
H01Q H 0.306744 0.280823 0.422759 0.164 Uiso 1 1 calc R U . . .
H01R H 0.341069 0.360254 0.412156 0.164 Uiso 1 1 calc R U . . .
C019 C 0.8828(5) 0.4750(3) 0.3777(4) 0.129(2) Uani 1 1 d . . . . .
H01S H 0.919635 0.497071 0.338650 0.193 Uiso 1 1 calc R U . . .
H01T H 0.906158 0.426101 0.382030 0.193 Uiso 1 1 calc R U . . .
H01U H 0.907696 0.498650 0.424683 0.193 Uiso 1 1 calc R U . . .
C01A C 0.7658(6) 0.4918(3) 0.5378(3) 0.128(2) Uani 1 1 d . . . . .
H01V H 0.734327 0.496796 0.584528 0.193 Uiso 1 1 calc R U . . .
H01W H 0.766158 0.537086 0.513575 0.193 Uiso 1 1 calc R U . . .
H01X H 0.845808 0.473795 0.547658 0.193 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N005 1.591(2) . ?
P001 C00E 1.819(3) . ?
P001 C00F 1.808(3) . ?
P001 C00J 1.839(3) . ?
S002 C00J 1.653(4) . ?
S003 C00J 1.668(3) . ?
N004 C00B 1.337(4) . ?
N004 C00C 1.336(4) . ?
N005 C00B 1.360(4) . ?
N006 C00B 1.336(4) . ?
N006 C00D 1.350(4) . ?
N007 C00D 1.340(4) . ?
N007 C00G 1.395(4) . ?
N007 C00K 1.471(4) . ?
N008 C00C 1.340(4) . ?
N008 C00L 1.383(4) . ?
N008 C00Q 1.483(5) . ?
N009 C00C 1.343(4) . ?
N009 C00M 1.392(4) . ?
N009 C00N 1.477(4) . ?
N00A C00D 1.342(4) . ?
N00A C00I 1.398(4) . ?
N00A C00T 1.472(4) . ?
C00E C00P 1.363(4) . ?
C00E C00X 1.379(5) . ?
C00F C00H 1.370(4) . ?
C00F C00O 1.379(5) . ?
C00G C00I 1.332(5) . ?
C00G C00S 1.484(5) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.386(5) . ?
C00I C00Z 1.508(5) . ?
C00K H00K 0.9800 . ?
C00K C00V 1.508(5) . ?
C00K C00Y 1.493(5) . ?
C00L C00M 1.332(5) . ?
C00L C016 1.502(5) . ?
C00M C01A 1.507(5) . ?
C00N H00N 0.9800 . ?
C00N C010 1.486(5) . ?
C00N C019 1.504(6) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.361(5) . ?
C00P H00P 0.9300 . ?
C00P C014 1.390(5) . ?
C00Q H00Q 0.9800 . ?
C00Q C011 1.502(6) . ?
C00Q C018 1.478(6) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.362(6) . ?
C00R C00W 1.361(6) . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
C00T H00T 0.9800 . ?
C00T C015 1.510(6) . ?
C00T C017 1.523(6) . ?
C00U H00U 0.9300 . ?
C00V H00D 0.9600 . ?
C00V H00E 0.9600 . ?
C00V H00F 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C013 1.373(6) . ?
C00Y H00G 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Y H00J 0.9600 . ?
C00Z H00L 0.9600 . ?
C00Z H00M 0.9600 . ?
C00Z H00S 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H012 0.9300 . ?
C012 C013 1.346(6) . ?
C012 C014 1.346(6) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C015 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C016 H01L 0.9600 . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C017 H01O 0.9600 . ?
C018 H01P 0.9600 . ?
C018 H01Q 0.9600 . ?
C018 H01R 0.9600 . ?
C019 H01S 0.9600 . ?
C019 H01T 0.9600 . ?
C019 H01U 0.9600 . ?
C01A H01V 0.9600 . ?
C01A H01W 0.9600 . ?
C01A H01X 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 P001 C00E 113.01(14) . . ?
N005 P001 C00F 103.84(13) . . ?
N005 P001 C00J 117.33(14) . . ?
C00E P001 C00J 112.18(15) . . ?
C00F P001 C00E 102.98(15) . . ?
C00F P001 C00J 105.72(14) . . ?
C00C N004 C00B 121.0(3) . . ?
C00B N005 P001 120.4(2) . . ?
C00B N006 C00D 114.3(2) . . ?
C00D N007 C00G 109.7(3) . . ?
C00D N007 C00K 121.5(3) . . ?
C00G N007 C00K 128.8(3) . . ?
C00C N008 C00L 109.8(3) . . ?
C00C N008 C00Q 121.0(3) . . ?
C00L N008 C00Q 129.2(3) . . ?
C00C N009 C00M 108.7(3) . . ?
C00C N009 C00N 120.8(3) . . ?
C00M N009 C00N 130.5(3) . . ?
C00D N00A C00I 109.2(3) . . ?
C00D N00A C00T 121.6(3) . . ?
C00I N00A C00T 128.8(3) . . ?
N004 C00B N005 118.9(3) . . ?
N006 C00B N004 121.7(3) . . ?
N006 C00B N005 119.3(3) . . ?
N004 C00C N008 125.6(3) . . ?
N004 C00C N009 126.9(3) . . ?
N008 C00C N009 107.0(3) . . ?
N007 C00D N006 126.7(3) . . ?
N007 C00D N00A 106.9(3) . . ?
N00A C00D N006 126.3(3) . . ?
C00P C00E P001 124.5(3) . . ?
C00P C00E C00X 117.8(3) . . ?
C00X C00E P001 117.6(3) . . ?
C00H C00F P001 120.4(2) . . ?
C00H C00F C00O 118.5(3) . . ?
C00O C00F P001 121.1(3) . . ?
N007 C00G C00S 125.0(3) . . ?
C00I C00G N007 106.9(3) . . ?
C00I C00G C00S 128.0(3) . . ?
C00F C00H H00H 120.2 . . ?
C00F C00H C00U 119.5(3) . . ?
C00U C00H H00H 120.2 . . ?
N00A C00I C00Z 123.9(3) . . ?
C00G C00I N00A 107.4(3) . . ?
C00G C00I C00Z 128.8(3) . . ?
S002 C00J P001 114.32(18) . . ?
S002 C00J S003 128.8(2) . . ?
S003 C00J P001 116.61(19) . . ?
N007 C00K H00K 105.8 . . ?
N007 C00K C00V 111.3(3) . . ?
N007 C00K C00Y 113.0(3) . . ?
C00V C00K H00K 105.8 . . ?
C00Y C00K H00K 105.8 . . ?
C00Y C00K C00V 114.5(3) . . ?
N008 C00L C016 125.7(4) . . ?
C00M C00L N008 106.9(3) . . ?
C00M C00L C016 127.4(4) . . ?
N009 C00M C01A 124.3(4) . . ?
C00L C00M N009 107.7(3) . . ?
C00L C00M C01A 128.0(4) . . ?
N009 C00N H00N 106.5 . . ?
N009 C00N C010 112.1(4) . . ?
N009 C00N C019 111.8(3) . . ?
C010 C00N H00N 106.5 . . ?
C010 C00N C019 112.9(4) . . ?
C019 C00N H00N 106.5 . . ?
C00F C00O H00O 119.3 . . ?
C00W C00O C00F 121.4(4) . . ?
C00W C00O H00O 119.3 . . ?
C00E C00P H00P 119.9 . . ?
C00E C00P C014 120.1(4) . . ?
C014 C00P H00P 119.9 . . ?
N008 C00Q H00Q 105.7 . . ?
N008 C00Q C011 112.6(3) . . ?
C011 C00Q H00Q 105.7 . . ?
C018 C00Q N008 112.2(4) . . ?
C018 C00Q H00Q 105.7 . . ?
C018 C00Q C011 114.0(4) . . ?
C00U C00R H00R 120.4 . . ?
C00W C00R H00R 120.4 . . ?
C00W C00R C00U 119.2(4) . . ?
C00G C00S H00A 109.5 . . ?
C00G C00S H00B 109.5 . . ?
C00G C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
N00A C00T H00T 106.3 . . ?
N00A C00T C015 111.3(3) . . ?
N00A C00T C017 110.7(4) . . ?
C015 C00T H00T 106.3 . . ?
C015 C00T C017 115.2(4) . . ?
C017 C00T H00T 106.3 . . ?
C00H C00U H00U 119.4 . . ?
C00R C00U C00H 121.1(4) . . ?
C00R C00U H00U 119.4 . . ?
C00K C00V H00D 109.5 . . ?
C00K C00V H00E 109.5 . . ?
C00K C00V H00F 109.5 . . ?
H00D C00V H00E 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
C00O C00W H00W 119.9 . . ?
C00R C00W C00O 120.2(4) . . ?
C00R C00W H00W 119.9 . . ?
C00E C00X H00X 119.4 . . ?
C013 C00X C00E 121.1(4) . . ?
C013 C00X H00X 119.4 . . ?
C00K C00Y H00G 109.5 . . ?
C00K C00Y H00I 109.5 . . ?
C00K C00Y H00J 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00G C00Y H00J 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
C00I C00Z H00L 109.5 . . ?
C00I C00Z H00M 109.5 . . ?
C00I C00Z H00S 109.5 . . ?
H00L C00Z H00M 109.5 . . ?
H00L C00Z H00S 109.5 . . ?
H00M C00Z H00S 109.5 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Q C011 H01D 109.5 . . ?
C00Q C011 H01E 109.5 . . ?
C00Q C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C013 C012 H012 120.4 . . ?
C014 C012 H012 120.4 . . ?
C014 C012 C013 119.3(4) . . ?
C00X C013 H013 119.7 . . ?
C012 C013 C00X 120.6(4) . . ?
C012 C013 H013 119.7 . . ?
C00P C014 H014 119.4 . . ?
C012 C014 C00P 121.2(4) . . ?
C012 C014 H014 119.4 . . ?
C00T C015 H01G 109.5 . . ?
C00T C015 H01H 109.5 . . ?
C00T C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C00L C016 H01J 109.5 . . ?
C00L C016 H01K 109.5 . . ?
C00L C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00T C017 H01M 109.5 . . ?
C00T C017 H01N 109.5 . . ?
C00T C017 H01O 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C00Q C018 H01P 109.5 . . ?
C00Q C018 H01Q 109.5 . . ?
C00Q C018 H01R 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
H01P C018 H01R 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
C00N C019 H01S 109.5 . . ?
C00N C019 H01T 109.5 . . ?
C00N C019 H01U 109.5 . . ?
H01S C019 H01T 109.5 . . ?
H01S C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C00M C01A H01V 109.5 . . ?
C00M C01A H01W 109.5 . . ?
C00M C01A H01X 109.5 . . ?
H01V C01A H01W 109.5 . . ?
H01V C01A H01X 109.5 . . ?
H01W C01A H01X 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
P001 N005 C00B N004 -2.2(4) . . . . ?
P001 N005 C00B N006 178.3(2) . . . . ?
P001 C00E C00P C014 175.8(3) . . . . ?
P001 C00E C00X C013 -175.7(4) . . . . ?
P001 C00F C00H C00U -174.9(3) . . . . ?
P001 C00F C00O C00W 175.5(4) . . . . ?
N005 P001 C00E C00P -104.7(3) . . . . ?
N005 P001 C00E C00X 70.3(3) . . . . ?
N005 P001 C00F C00H 0.9(3) . . . . ?
N005 P001 C00F C00O -175.9(3) . . . . ?
N005 P001 C00J S002 -18.6(2) . . . . ?
N005 P001 C00J S003 166.76(16) . . . . ?
N007 C00G C00I N00A 0.1(4) . . . . ?
N007 C00G C00I C00Z -179.4(4) . . . . ?
N008 C00L C00M N009 1.0(4) . . . . ?
N008 C00L C00M C01A -177.0(4) . . . . ?
C00B N004 C00C N008 97.3(4) . . . . ?
C00B N004 C00C N009 -92.7(4) . . . . ?
C00B N006 C00D N007 84.6(4) . . . . ?
C00B N006 C00D N00A -99.9(3) . . . . ?
C00C N004 C00B N005 -179.8(3) . . . . ?
C00C N004 C00B N006 -0.3(4) . . . . ?
C00C N008 C00L C00M -1.0(4) . . . . ?
C00C N008 C00L C016 -178.8(4) . . . . ?
C00C N008 C00Q C011 121.8(4) . . . . ?
C00C N008 C00Q C018 -107.9(4) . . . . ?
C00C N009 C00M C00L -0.7(4) . . . . ?
C00C N009 C00M C01A 177.4(4) . . . . ?
C00C N009 C00N C010 111.7(4) . . . . ?
C00C N009 C00N C019 -120.4(4) . . . . ?
C00D N006 C00B N004 -178.2(3) . . . . ?
C00D N006 C00B N005 1.2(4) . . . . ?
C00D N007 C00G C00I -1.0(4) . . . . ?
C00D N007 C00G C00S 176.0(3) . . . . ?
C00D N007 C00K C00V 111.2(3) . . . . ?
C00D N007 C00K C00Y -118.4(4) . . . . ?
C00D N00A C00I C00G 0.8(4) . . . . ?
C00D N00A C00I C00Z -179.6(4) . . . . ?
C00D N00A C00T C015 111.4(4) . . . . ?
C00D N00A C00T C017 -119.1(4) . . . . ?
C00E P001 N005 C00B 65.4(3) . . . . ?
C00E P001 C00F C00H 118.9(3) . . . . ?
C00E P001 C00F C00O -57.9(3) . . . . ?
C00E P001 C00J S002 -151.87(18) . . . . ?
C00E P001 C00J S003 33.5(2) . . . . ?
C00E C00P C014 C012 -0.6(7) . . . . ?
C00E C00X C013 C012 -0.1(8) . . . . ?
C00F P001 N005 C00B 176.3(2) . . . . ?
C00F P001 C00E C00P 143.9(3) . . . . ?
C00F P001 C00E C00X -41.1(3) . . . . ?
C00F P001 C00J S002 96.6(2) . . . . ?
C00F P001 C00J S003 -78.1(2) . . . . ?
C00F C00H C00U C00R -1.2(6) . . . . ?
C00F C00O C00W C00R 0.0(7) . . . . ?
C00G N007 C00D N006 177.7(3) . . . . ?
C00G N007 C00D N00A 1.5(3) . . . . ?
C00G N007 C00K C00V -67.3(4) . . . . ?
C00G N007 C00K C00Y 63.1(5) . . . . ?
C00H C00F C00O C00W -1.4(6) . . . . ?
C00I N00A C00D N006 -177.7(3) . . . . ?
C00I N00A C00D N007 -1.4(3) . . . . ?
C00I N00A C00T C015 -60.1(5) . . . . ?
C00I N00A C00T C017 69.4(5) . . . . ?
C00J P001 N005 C00B -67.5(3) . . . . ?
C00J P001 C00E C00P 30.7(3) . . . . ?
C00J P001 C00E C00X -154.4(3) . . . . ?
C00J P001 C00F C00H -123.2(3) . . . . ?
C00J P001 C00F C00O 60.0(3) . . . . ?
C00K N007 C00D N006 -1.0(5) . . . . ?
C00K N007 C00D N00A -177.2(3) . . . . ?
C00K N007 C00G C00I 177.6(3) . . . . ?
C00K N007 C00G C00S -5.4(5) . . . . ?
C00L N008 C00C N004 172.3(3) . . . . ?
C00L N008 C00C N009 0.6(4) . . . . ?
C00L N008 C00Q C011 -58.4(5) . . . . ?
C00L N008 C00Q C018 71.9(5) . . . . ?
C00M N009 C00C N004 -171.5(3) . . . . ?
C00M N009 C00C N008 0.0(4) . . . . ?
C00M N009 C00N C010 -66.2(5) . . . . ?
C00M N009 C00N C019 61.7(5) . . . . ?
C00N N009 C00C N004 10.2(5) . . . . ?
C00N N009 C00C N008 -178.3(3) . . . . ?
C00N N009 C00M C00L 177.4(4) . . . . ?
C00N N009 C00M C01A -4.5(6) . . . . ?
C00O C00F C00H C00U 2.0(5) . . . . ?
C00P C00E C00X C013 -0.4(6) . . . . ?
C00Q N008 C00C N004 -7.9(5) . . . . ?
C00Q N008 C00C N009 -179.5(3) . . . . ?
C00Q N008 C00L C00M 179.1(4) . . . . ?
C00Q N008 C00L C016 1.4(6) . . . . ?
C00S C00G C00I N00A -176.8(3) . . . . ?
C00S C00G C00I C00Z 3.6(7) . . . . ?
C00T N00A C00D N006 9.4(5) . . . . ?
C00T N00A C00D N007 -174.4(3) . . . . ?
C00T N00A C00I C00G 173.1(3) . . . . ?
C00T N00A C00I C00Z -7.3(6) . . . . ?
C00U C00R C00W C00O 0.8(7) . . . . ?
C00W C00R C00U C00H -0.2(7) . . . . ?
C00X C00E C00P C014 0.8(6) . . . . ?
C013 C012 C014 C00P 0.1(8) . . . . ?
C014 C012 C013 C00X 0.3(8) . . . . ?
C016 C00L C00M N009 178.7(4) . . . . ?
C016 C00L C00M C01A 0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
