# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_q1_21dtk5_0m
_database_code_depnum_ccdc_archive 'CCDC 1989000'
loop_
_audit_author_name
_audit_author_address
'DV Kama'
;University of the Free State
South Africa
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H35 N P2'
_chemical_formula_sum            'C32 H35 N P2'
_chemical_formula_weight         495.55
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4833(12)
_cell_length_b                   12.0246(13)
_cell_length_c                   12.2349(13)
_cell_angle_alpha                64.285(5)
_cell_angle_beta                 81.986(5)
_cell_angle_gamma                68.172(5)
_cell_volume                     1412.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7426
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.9451.
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    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59293
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.486
_diffrn_reflns_theta_min         2.624
_diffrn_ambient_temperature      106.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6213
_reflns_number_total             7095
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.045
_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)+(0.0458P)²+0.5522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1038
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C42(H42), C12(H12), C32(H32), C23(H23), C25(H25),
 C16(H16), C43(H43), C13(H13), C33(H33), C46(H46), C15(H15), C45(H45), C36(H36),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C47(H47A,H47B,H47C), C37(H37A,H37B,H37C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.66309(3) 0.86133(3) 0.13254(3) 0.02302(8) Uani 1 1 d . . . . .
P2 P 0.76633(3) 0.58016(3) 0.30513(3) 0.02294(8) Uani 1 1 d . . . . .
N1 N 0.64087(10) 0.72364(10) 0.24590(10) 0.0240(2) Uani 1 1 d . . . . .
C21 C 0.75113(12) 0.80390(12) 0.01881(11) 0.0229(2) Uani 1 1 d . . . . .
C11 C 0.78064(12) 0.88476(12) 0.19769(12) 0.0251(2) Uani 1 1 d . . . . .
C26 C 0.87970(12) 0.73364(13) 0.02511(12) 0.0276(3) Uani 1 1 d . . . . .
H26 H 0.929263 0.716490 0.090470 0.033 Uiso 1 1 calc R . . . .
C1 C 0.50968(12) 0.72872(13) 0.26616(12) 0.0259(3) Uani 1 1 d . . . . .
C22 C 0.68174(12) 0.82795(13) -0.07882(12) 0.0271(3) Uani 1 1 d . . . . .
H22 H 0.594188 0.876328 -0.085563 0.033 Uiso 1 1 calc R . . . .
C41 C 0.76047(12) 0.52553(12) 0.46981(11) 0.0238(2) Uani 1 1 d . . . . .
C42 C 0.87257(12) 0.43849(14) 0.53450(12) 0.0295(3) Uani 1 1 d . . . . .
H42 H 0.944645 0.408470 0.492285 0.035 Uiso 1 1 calc R . . . .
C31 C 0.71327(12) 0.46494(12) 0.28344(12) 0.0257(3) Uani 1 1 d . . . . .
C12 C 0.85137(13) 0.95985(14) 0.12113(12) 0.0303(3) Uani 1 1 d . . . . .
H12 H 0.847345 0.985749 0.036122 0.036 Uiso 1 1 calc R . . . .
C32 C 0.71580(13) 0.34307(13) 0.37323(13) 0.0302(3) Uani 1 1 d . . . . .
H32 H 0.742230 0.317128 0.453575 0.036 Uiso 1 1 calc R . . . .
C24 C 0.86642(13) 0.71207(13) -0.16016(12) 0.0284(3) Uani 1 1 d . . . . .
C23 C 0.73877(13) 0.78216(14) -0.16659(12) 0.0297(3) Uani 1 1 d . . . . .
H23 H 0.689407 0.799202 -0.232053 0.036 Uiso 1 1 calc R . . . .
C25 C 0.93602(13) 0.68850(14) -0.06295(13) 0.0309(3) Uani 1 1 d . . . . .
H25 H 1.023665 0.640661 -0.056781 0.037 Uiso 1 1 calc R . . . .
C2 C 0.41444(12) 0.83267(13) 0.30635(13) 0.0304(3) Uani 1 1 d . . . . .
H2A H 0.432062 0.915477 0.276725 0.036 Uiso 1 1 calc R . . . .
H2B H 0.399594 0.798929 0.394635 0.036 Uiso 1 1 calc R . . . .
C16 C 0.78843(14) 0.84971(13) 0.32164(12) 0.0310(3) Uani 1 1 d . . . . .
H16 H 0.740988 0.799219 0.376013 0.037 Uiso 1 1 calc R . . . .
C44 C 0.77839(13) 0.43846(15) 0.72324(12) 0.0314(3) Uani 1 1 d . . . . .
C43 C 0.88101(13) 0.39477(16) 0.65943(13) 0.0345(3) Uani 1 1 d . . . . .
H43 H 0.958138 0.334163 0.701556 0.041 Uiso 1 1 calc R . . . .
C13 C 0.92729(14) 0.99731(15) 0.16676(14) 0.0350(3) Uani 1 1 d . . . . .
H13 H 0.974750 1.047938 0.112610 0.042 Uiso 1 1 calc R . . . .
C33 C 0.68000(14) 0.25870(14) 0.34658(14) 0.0352(3) Uani 1 1 d . . . . .
H33 H 0.684092 0.175236 0.409006 0.042 Uiso 1 1 calc R . . . .
C14 C 0.93511(15) 0.96196(15) 0.29059(14) 0.0350(3) Uani 1 1 d . . . . .
C46 C 0.65770(14) 0.56777(15) 0.53517(13) 0.0372(3) Uani 1 1 d . . . . .
H46 H 0.579857 0.627021 0.493811 0.045 Uiso 1 1 calc R . . . .
C34 C 0.63854(13) 0.29354(15) 0.23120(15) 0.0342(3) Uani 1 1 d . . . . .
C4 C 0.41975(14) 0.77948(16) 0.15882(14) 0.0364(3) Uani 1 1 d . . . . .
H4A H 0.439056 0.845451 0.082541 0.044 Uiso 1 1 calc R . . . .
H4B H 0.408640 0.708789 0.144907 0.044 Uiso 1 1 calc R . . . .
C15 C 0.86445(16) 0.88753(15) 0.36663(13) 0.0363(3) Uani 1 1 d . . . . .
H15 H 0.868402 0.861948 0.451588 0.044 Uiso 1 1 calc R . . . .
C45 C 0.66703(14) 0.52483(16) 0.65964(13) 0.0380(3) Uani 1 1 d . . . . .
H45 H 0.595427 0.555377 0.702087 0.046 Uiso 1 1 calc R . . . .
C3 C 0.31362(13) 0.83956(16) 0.23050(15) 0.0383(3) Uani 1 1 d . . . . .
H3A H 0.258228 0.930336 0.181030 0.046 Uiso 1 1 calc R . . . .
H3B H 0.264044 0.782746 0.277819 0.046 Uiso 1 1 calc R . . . .
C36 C 0.67522(16) 0.49787(15) 0.16644(13) 0.0363(3) Uani 1 1 d . . . . .
H36 H 0.675244 0.579142 0.102650 0.044 Uiso 1 1 calc R . . . .
C35 C 0.63757(16) 0.41437(16) 0.14187(14) 0.0393(3) Uani 1 1 d . . . . .
H35 H 0.610336 0.440416 0.061769 0.047 Uiso 1 1 calc R . . . .
C27 C 0.92894(16) 0.66434(17) -0.25619(15) 0.0398(3) Uani 1 1 d . . . . .
H27A H 0.864756 0.672964 -0.307297 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.982969 0.571712 -0.217343 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.979762 0.717295 -0.306396 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.78729(16) 0.3931(2) 0.85862(14) 0.0478(4) Uani 1 1 d . . . . .
H47A H 0.833789 0.298134 0.896479 0.072 Uiso 1 1 calc GR . . . .
H47B H 0.702698 0.411928 0.891177 0.072 Uiso 1 1 calc GR . . . .
H47C H 0.831166 0.439795 0.876184 0.072 Uiso 1 1 calc GR . . . .
C37 C 0.59384(17) 0.20608(19) 0.2027(2) 0.0501(4) Uani 1 1 d . . . . .
H37A H 0.515893 0.259020 0.153700 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.578498 0.138299 0.278460 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.658000 0.163927 0.157309 0.075 Uiso 1 1 calc GR . . . .
C17 C 1.01568(18) 1.0045(2) 0.34068(18) 0.0497(4) Uani 1 1 d . . . . .
H17A H 0.961839 1.070420 0.370055 0.074 Uiso 1 1 calc GR . . . .
H17B H 1.068804 1.042744 0.276617 0.074 Uiso 1 1 calc GR . . . .
H17C H 1.068743 0.928005 0.407909 0.074 Uiso 1 1 calc GR . . . .
H1 H 0.5091(15) 0.6451(16) 0.3236(14) 0.027(4) Uiso 1 1 d . . . . .


_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 1.7183(11) . ?
P1 C21 1.8324(13) . ?
P1 C11 1.8205(14) . ?
P2 N1 1.7132(11) . ?
P2 C41 1.8281(13) . ?
P2 C31 1.8312(14) . ?
N1 C1 1.4749(16) . ?
C21 C26 1.3954(17) . ?
C21 C22 1.3928(18) . ?
C11 C12 1.3971(18) . ?
C11 C16 1.3931(18) . ?
C26 H26 0.9500 . ?
C26 C25 1.3877(18) . ?
C1 C2 1.5385(18) . ?
C1 C4 1.542(2) . ?
C1 H1 0.946(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3907(19) . ?
C41 C42 1.3937(18) . ?
C41 C46 1.3906(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3887(19) . ?
C31 C32 1.3912(18) . ?
C31 C36 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(2) . ?
C24 C23 1.3860(19) . ?
C24 C25 1.392(2) . ?
C24 C27 1.5062(19) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.539(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(2) . ?
C44 C43 1.383(2) . ?
C44 C45 1.381(2) . ?
C44 C47 1.508(2) . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(2) . ?
C14 C15 1.390(2) . ?
C14 C17 1.509(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.385(2) . ?
C34 C35 1.385(2) . ?
C34 C37 1.504(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.541(2) . ?
C15 H15 0.9500 . ?
C45 H45 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C35 1.381(2) . ?
C35 H35 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 C21 104.20(5) . . ?
N1 P1 C11 103.56(6) . . ?
C11 P1 C21 102.79(6) . . ?
N1 P2 C41 106.14(6) . . ?
N1 P2 C31 101.35(6) . . ?
C41 P2 C31 102.14(6) . . ?
P2 N1 P1 119.84(6) . . ?
C1 N1 P1 115.91(8) . . ?
C1 N1 P2 122.72(8) . . ?
C26 C21 P1 125.46(10) . . ?
C22 C21 P1 116.53(9) . . ?
C22 C21 C26 117.94(12) . . ?
C12 C11 P1 119.55(10) . . ?
C16 C11 P1 122.00(10) . . ?
C16 C11 C12 117.54(12) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.79(12) . . ?
C25 C26 H26 119.6 . . ?
N1 C1 C2 119.79(11) . . ?
N1 C1 C4 121.05(11) . . ?
N1 C1 H1 108.8(10) . . ?
C2 C1 C4 88.41(11) . . ?
C2 C1 H1 107.5(10) . . ?
C4 C1 H1 109.5(10) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.95(12) . . ?
C23 C22 H22 119.5 . . ?
C42 C41 P2 116.10(10) . . ?
C46 C41 P2 126.43(10) . . ?
C46 C41 C42 117.36(12) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.31(12) . . ?
C43 C42 H42 119.3 . . ?
C32 C31 P2 124.75(11) . . ?
C32 C31 C36 117.49(13) . . ?
C36 C31 P2 117.62(10) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.30(13) . . ?
C13 C12 H12 119.4 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.70(13) . . ?
C33 C32 H32 119.6 . . ?
C23 C24 C25 118.02(12) . . ?
C23 C24 C27 121.27(13) . . ?
C25 C24 C27 120.71(13) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.11(13) . . ?
C24 C23 H23 119.4 . . ?
C26 C25 C24 121.19(12) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C1 C2 H2A 114.0 . . ?
C1 C2 H2B 114.0 . . ?
C1 C2 C3 88.02(11) . . ?
H2A C2 H2B 111.2 . . ?
C3 C2 H2A 114.0 . . ?
C3 C2 H2B 114.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.86(13) . . ?
C15 C16 H16 119.6 . . ?
C43 C44 C47 121.09(14) . . ?
C45 C44 C43 118.22(13) . . ?
C45 C44 C47 120.69(14) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.75(13) . . ?
C44 C43 H43 119.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.04(13) . . ?
C14 C13 H13 119.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.60(14) . . ?
C34 C33 H33 119.2 . . ?
C13 C14 C17 121.34(14) . . ?
C15 C14 C13 117.60(14) . . ?
C15 C14 C17 121.05(14) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.06(13) . . ?
C45 C46 H46 119.5 . . ?
C33 C34 C37 122.10(15) . . ?
C35 C34 C33 117.42(13) . . ?
C35 C34 C37 120.47(15) . . ?
C1 C4 H4A 114.0 . . ?
C1 C4 H4B 114.0 . . ?
H4A C4 H4B 111.2 . . ?
C3 C4 C1 87.86(11) . . ?
C3 C4 H4A 114.0 . . ?
C3 C4 H4B 114.0 . . ?
C16 C15 C14 121.65(13) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C44 C45 C46 121.29(13) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C2 C3 C4 88.43(10) . . ?
C2 C3 H3A 113.9 . . ?
C2 C3 H3B 113.9 . . ?
C4 C3 H3A 113.9 . . ?
C4 C3 H3B 113.9 . . ?
H3A C3 H3B 111.1 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.16(14) . . ?
C35 C36 H36 119.4 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.58(14) . . ?
C36 C35 H35 119.2 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C1 C2 -62.36(14) . . . . ?
P1 N1 C1 C4 45.55(15) . . . . ?
P1 C21 C26 C25 176.45(11) . . . . ?
P1 C21 C22 C23 -176.57(10) . . . . ?
P1 C11 C12 C13 169.78(11) . . . . ?
P1 C11 C16 C15 -169.47(11) . . . . ?
P2 N1 C1 C2 131.84(11) . . . . ?
P2 N1 C1 C4 -120.26(12) . . . . ?
P2 C41 C42 C43 177.13(11) . . . . ?
P2 C41 C46 C45 -176.08(13) . . . . ?
P2 C31 C32 C33 -176.37(11) . . . . ?
P2 C31 C36 C35 178.02(12) . . . . ?
N1 P1 C21 C26 -79.02(12) . . . . ?
N1 P1 C21 C22 97.93(10) . . . . ?
N1 P1 C11 C12 159.60(10) . . . . ?
N1 P1 C11 C16 -31.61(12) . . . . ?
N1 P2 C41 C42 -159.00(10) . . . . ?
N1 P2 C41 C46 17.22(14) . . . . ?
N1 P2 C31 C32 -130.06(12) . . . . ?
N1 P2 C31 C36 54.36(12) . . . . ?
N1 C1 C2 C3 145.58(12) . . . . ?
N1 C1 C4 C3 -144.50(12) . . . . ?
C21 P1 N1 P2 51.28(9) . . . . ?
C21 P1 N1 C1 -114.97(10) . . . . ?
C21 P1 C11 C12 51.33(12) . . . . ?
C21 P1 C11 C16 -139.88(11) . . . . ?
C21 C26 C25 C24 0.2(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C11 P1 N1 P2 -55.93(8) . . . . ?
C11 P1 N1 C1 137.83(9) . . . . ?
C11 P1 C21 C26 28.76(12) . . . . ?
C11 P1 C21 C22 -154.29(10) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C11 C16 C15 C14 0.3(2) . . . . ?
C26 C21 C22 C23 0.62(19) . . . . ?
C1 C2 C3 C4 -20.24(10) . . . . ?
C1 C4 C3 C2 20.19(10) . . . . ?
C22 C21 C26 C25 -0.47(19) . . . . ?
C41 P2 N1 P1 128.83(7) . . . . ?
C41 P2 N1 C1 -65.90(11) . . . . ?
C41 P2 C31 C32 -20.60(13) . . . . ?
C41 P2 C31 C36 163.82(11) . . . . ?
C41 C42 C43 C44 -1.2(2) . . . . ?
C41 C46 C45 C44 -0.2(3) . . . . ?
C42 C41 C46 C45 0.1(2) . . . . ?
C31 P2 N1 P1 -124.83(7) . . . . ?
C31 P2 N1 C1 40.44(11) . . . . ?
C31 P2 C41 C42 95.23(11) . . . . ?
C31 P2 C41 C46 -88.56(14) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
C31 C36 C35 C34 -1.5(2) . . . . ?
C12 C11 C16 C15 -0.5(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C12 C13 C14 C17 -178.85(15) . . . . ?
C32 C31 C36 C35 2.1(2) . . . . ?
C32 C33 C34 C35 1.9(2) . . . . ?
C32 C33 C34 C37 -177.03(14) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C25 C24 C23 C22 0.1(2) . . . . ?
C2 C1 C4 C3 -20.21(11) . . . . ?
C16 C11 C12 C13 0.5(2) . . . . ?
C43 C44 C45 C46 -0.4(2) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C46 C41 C42 C43 0.6(2) . . . . ?
C4 C1 C2 C3 20.22(10) . . . . ?
C45 C44 C43 C42 1.1(2) . . . . ?
C36 C31 C32 C33 -0.8(2) . . . . ?
C27 C24 C23 C22 -178.93(13) . . . . ?
C27 C24 C25 C26 179.08(14) . . . . ?
C47 C44 C43 C42 -179.05(15) . . . . ?
C47 C44 C45 C46 179.70(16) . . . . ?
C37 C34 C35 C36 178.39(15) . . . . ?
C17 C14 C15 C16 178.88(15) . . . . ?

_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_15dtk1_0m
_database_code_depnum_ccdc_archive 'CCDC 1558628'
loop_
_audit_author_name
_audit_author_address
'Dumisani Vincent Kama'
;University Of The Free State
South Africa
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_15dtk1_0m           
;
PROBLEM:  Test for missing reflections below Theta-Min 
RESPONSE: 7 reflections that are below Theta (min) value have been omitted
 from the refinement. The FCF reflections are caused
 by partial obscurity of the beam stop and due to overflow
 reflections which are not automatically excluded
 by the Bruker APEX II software. Sufficient unique
 reflections were obtained (6933) to yield
 a fully refined structure with 80.0 % data completeness.
;

# end Validation Reply Form_audit_creation_date               2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 Br N O3 P2 Re'
_chemical_formula_sum            'C37 H39 Br N O3 P2 Re'
_chemical_formula_weight         873.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Re Re -1.0185 7.2310 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.7040(17)
_cell_length_b                   9.8836(17)
_cell_length_c                   10.5780(19)
_cell_angle_alpha                92.787(6)
_cell_angle_beta                 111.417(6)
_cell_angle_gamma                104.512(6)
_cell_volume                     903.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.593
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1848 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.6560.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15530
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.598
_reflns_Friedel_fraction_full    0.691
_reflns_Friedel_fraction_max     0.597
_reflns_number_gt                6928
_reflns_number_total             6933
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.516(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.015
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0515
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.484(7)
 0.516(7)
2. 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
3. Others
 Fixed Sof: Br3(0.15) Br1(0.85)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2219(6) -0.0778(6) -0.2816(5) 0.0196(11) Uani 1 1 d . . . . .
H1 H 0.275177 0.004741 -0.311022 0.024 Uiso 1 1 calc R . . . .
C2 C 0.0792(8) -0.1593(7) -0.4083(6) 0.0247(14) Uani 1 1 d . . . . .
H2A H 0.017176 -0.236549 -0.381400 0.030 Uiso 1 1 calc R . . . .
H2B H 0.016805 -0.096827 -0.445756 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1241(8) -0.2183(7) -0.5183(6) 0.0374(16) Uani 1 1 d . . . . .
H3A H 0.031557 -0.273900 -0.594656 0.045 Uiso 1 1 calc R . . . .
H3B H 0.176392 -0.140740 -0.552369 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2286(10) -0.3093(8) -0.4620(7) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.255121 -0.346274 -0.533866 0.060 Uiso 1 1 calc R . . . .
H4B H 0.175367 -0.388801 -0.430593 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3755(9) -0.2231(9) -0.3427(7) 0.0444(18) Uani 1 1 d . . . . .
H5A H 0.430722 -0.145750 -0.374956 0.053 Uiso 1 1 calc R . . . .
H5B H 0.442256 -0.282494 -0.306997 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3355(7) -0.1640(7) -0.2285(6) 0.0267(12) Uani 1 1 d . . . . .
H6A H 0.290866 -0.241649 -0.189549 0.032 Uiso 1 1 calc R . . . .
H6B H 0.429460 -0.104592 -0.156012 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0558(7) 0.2864(6) 0.0900(6) 0.0209(11) Uani 1 1 d . . . . .
C8 C -0.0012(7) 0.0169(6) 0.1778(6) 0.0231(12) Uani 1 1 d . . . . .
C9 C 0.2774(11) 0.1528(9) 0.1678(9) 0.0240(17) Uani 1 1 d . . . A 1
C11 C 0.0531(6) 0.1766(5) -0.3187(5) 0.0183(10) Uani 1 1 d . . . . .
C12 C -0.1062(6) 0.1133(6) -0.3830(5) 0.0215(11) Uani 1 1 d . . . . .
H12 H -0.156813 0.051779 -0.339560 0.026 Uiso 1 1 calc R . . . .
C13 C -0.1889(7) 0.1416(6) -0.5108(6) 0.0247(12) Uani 1 1 d . . . . .
H13 H -0.295056 0.099193 -0.552087 0.030 Uiso 1 1 calc R . . . .
C14 C -0.1168(7) 0.2319(6) -0.5787(6) 0.0237(12) Uani 1 1 d . . . . .
C15 C 0.0414(8) 0.2917(7) -0.5174(7) 0.0279(15) Uani 1 1 d . . . . .
H15 H 0.091723 0.349977 -0.563303 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1271(7) 0.2658(6) -0.3871(6) 0.0255(12) Uani 1 1 d . . . . .
H16 H 0.233278 0.308115 -0.346321 0.031 Uiso 1 1 calc R . . . .
C17 C -0.2082(8) 0.2622(8) -0.7185(7) 0.0352(15) Uani 1 1 d . . . . .
H17A H -0.205234 0.198814 -0.788580 0.053 Uiso 1 1 calc GR . . . .
H17B H -0.163899 0.358051 -0.726743 0.053 Uiso 1 1 calc GR . . . .
H17C H -0.313425 0.248888 -0.729004 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.3431(6) 0.2744(5) -0.0931(5) 0.0185(10) Uani 1 1 d . . . . .
C22 C 0.3474(7) 0.4118(6) -0.0505(6) 0.0264(12) Uani 1 1 d . . . . .
H22 H 0.256667 0.430752 -0.055069 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4841(7) 0.5199(6) -0.0016(6) 0.0306(14) Uani 1 1 d . . . . .
H23 H 0.483174 0.610913 0.024125 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6231(6) 0.4959(6) 0.0101(5) 0.0248(12) Uani 1 1 d . . . . .
C25 C 0.6188(6) 0.3593(6) -0.0334(6) 0.0241(12) Uani 1 1 d . . . . .
H25 H 0.709876 0.340855 -0.028338 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4810(6) 0.2491(6) -0.0845(5) 0.0194(11) Uani 1 1 d . . . . .
H26 H 0.481226 0.158604 -0.112827 0.023 Uiso 1 1 calc R . . . .
C27 C 0.7747(8) 0.6130(7) 0.0723(7) 0.0388(16) Uani 1 1 d . . . . .
H27A H 0.757221 0.701429 0.048157 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.847100 0.592714 0.037507 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.815614 0.619000 0.170485 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.2738(6) -0.1603(6) 0.0668(5) 0.0181(10) Uani 1 1 d . . . . .
C32 C 0.4265(6) -0.0832(6) 0.0992(5) 0.0202(11) Uani 1 1 d . . . . .
H32 H 0.448651 -0.007220 0.054253 0.024 Uiso 1 1 calc R . . . .
C33 C 0.5472(7) -0.1194(6) 0.1991(6) 0.0241(12) Uani 1 1 d . . . . .
H33 H 0.649121 -0.068519 0.218508 0.029 Uiso 1 1 calc R . . . .
C34 C 0.5164(7) -0.2301(6) 0.2691(5) 0.0251(12) Uani 1 1 d . . . . .
C35 C 0.3634(7) -0.3051(6) 0.2394(5) 0.0261(12) Uani 1 1 d . . . . .
H35 H 0.341791 -0.379124 0.286631 0.031 Uiso 1 1 calc R . . . .
C36 C 0.2418(7) -0.2706(6) 0.1395(6) 0.0244(12) Uani 1 1 d . . . . .
H36 H 0.139972 -0.320639 0.121288 0.029 Uiso 1 1 calc R . . . .
C37 C 0.6473(8) -0.2716(8) 0.3746(7) 0.0405(17) Uani 1 1 d . . . . .
H37A H 0.744477 -0.211680 0.379990 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.639434 -0.368365 0.347927 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.640801 -0.261080 0.462826 0.061 Uiso 1 1 calc GR . . . .
C41 C -0.0273(6) -0.2760(5) -0.1514(5) 0.0173(10) Uani 1 1 d . . . . .
C42 C 0.0070(7) -0.4032(6) -0.1631(6) 0.0250(12) Uani 1 1 d . . . . .
H42 H 0.108576 -0.405721 -0.120436 0.030 Uiso 1 1 calc R . . . .
C43 C -0.1068(7) -0.5260(6) -0.2369(6) 0.0275(13) Uani 1 1 d . . . . .
H43 H -0.080109 -0.609525 -0.242620 0.033 Uiso 1 1 calc R . . . .
C44 C -0.2594(6) -0.5276(6) -0.3024(6) 0.0230(11) Uani 1 1 d . . . . .
C45 C -0.2938(6) -0.4006(6) -0.2924(6) 0.0244(12) Uani 1 1 d . . . . .
H45 H -0.395444 -0.398581 -0.336416 0.029 Uiso 1 1 calc R . . . .
C46 C -0.1806(6) -0.2762(6) -0.2186(5) 0.0227(12) Uani 1 1 d . . . . .
H46 H -0.207292 -0.192613 -0.213944 0.027 Uiso 1 1 calc R . . . .
C47 C -0.3851(7) -0.6625(6) -0.3815(7) 0.0346(15) Uani 1 1 d . . . . .
H47A H -0.483909 -0.651881 -0.391101 0.052 Uiso 1 1 calc GR . . . .
H47B H -0.367142 -0.739891 -0.332629 0.052 Uiso 1 1 calc GR . . . .
H47C H -0.383783 -0.681285 -0.470898 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.1811(5) -0.0223(4) -0.1694(4) 0.0154(9) Uani 1 1 d . . . . .
O1 O 0.0534(6) 0.3976(5) 0.1230(5) 0.0357(11) Uani 1 1 d . . . . .
O2 O -0.0424(6) -0.0324(5) 0.2587(5) 0.0362(11) Uani 1 1 d . . . . .
Br3 Br 0.3369(10) 0.1857(9) 0.2222(9) 0.0286(16) Uani 0.15 1 d . . P A 1
P1 P 0.15822(16) 0.14090(15) -0.14767(15) 0.0157(3) Uani 1 1 d . . . . .
P2 P 0.11542(16) -0.10907(15) -0.05699(14) 0.0149(3) Uani 1 1 d . . . . .
Br1 Br -0.23675(10) 0.04605(8) -0.10843(9) 0.02419(17) Uani 0.85 1 d . . P A 2
Re1 Re 0.06330(2) 0.09681(2) 0.03690(2) 0.01562(5) Uani 1 1 d . . . . .
O3 O 0.4002(9) 0.1897(12) 0.2489(10) 0.051(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.531(8) . ?
C1 C6 1.524(7) . ?
C1 N1 1.502(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.522(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.504(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.524(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.145(7) . ?
C7 Re1 1.956(6) . ?
C8 O2 1.150(7) . ?
C8 Re1 1.945(6) . ?
C9 Br3 0.644(8) . ?
C9 Re1 1.947(9) . ?
C9 O3 1.138(10) . ?
C11 C12 1.396(8) . ?
C11 C16 1.394(8) . ?
C11 P1 1.826(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(9) . ?
C14 C15 1.381(9) . ?
C14 C17 1.510(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.395(7) . ?
C21 C26 1.394(8) . ?
C21 P1 1.810(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(9) . ?
C24 C25 1.390(8) . ?
C24 C27 1.517(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(8) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.390(8) . ?
C31 C36 1.401(8) . ?
C31 P2 1.821(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(8) . ?
C34 C35 1.392(9) . ?
C34 C37 1.516(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(7) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C42 1.390(7) . ?
C41 C46 1.394(7) . ?
C41 P2 1.823(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(8) . ?
C44 C45 1.386(8) . ?
C44 C47 1.516(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(7) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N1 P1 1.698(4) . ?
N1 P2 1.713(5) . ?
Br3 Re1 2.554(9) . ?
Br3 O3 0.565(9) . ?
P1 Re1 2.4586(16) . ?
P2 Re1 2.4635(15) . ?
Br1 Re1 2.6489(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
C6 C1 C2 112.1(5) . . ?
N1 C1 H1 106.8 . . ?
N1 C1 C2 112.6(5) . . ?
N1 C1 C6 111.4(4) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.4(6) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.1(5) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.1(6) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.3(6) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C1 C6 C5 111.7(5) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 Re1 178.9(6) . . ?
O2 C8 Re1 178.4(6) . . ?
Br3 C9 Re1 157.8(15) . . ?
Br3 C9 O3 18.5(13) . . ?
O3 C9 Re1 176.2(10) . . ?
C12 C11 P1 119.3(4) . . ?
C16 C11 C12 118.8(5) . . ?
C16 C11 P1 121.9(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C17 120.9(5) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 C17 120.4(6) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.9(6) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 P1 116.6(4) . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 P1 125.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 C27 121.3(6) . . ?
C25 C24 C27 121.1(6) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 120.1(5) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 119.2(5) . . ?
C32 C31 P2 120.8(4) . . ?
C36 C31 P2 119.7(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.1(5) . . ?
C33 C34 C37 120.5(6) . . ?
C35 C34 C37 120.3(6) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(5) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(5) . . ?
C35 C36 H36 120.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 117.6(5) . . ?
C42 C41 P2 124.3(4) . . ?
C46 C41 P2 118.2(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C45 117.4(5) . . ?
C43 C44 C47 121.6(5) . . ?
C45 C44 C47 120.9(5) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(5) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 N1 P1 125.1(4) . . ?
C1 N1 P2 130.2(4) . . ?
P1 N1 P2 103.8(2) . . ?
C9 Br3 Re1 16.8(12) . . ?
O3 Br3 C9 140(3) . . ?
O3 Br3 Re1 157(2) . . ?
C11 P1 P2 126.72(18) . . ?
C11 P1 Re1 127.44(19) . . ?
C21 P1 C11 102.7(2) . . ?
C21 P1 P2 124.28(17) . . ?
C21 P1 Re1 113.82(18) . . ?
N1 P1 C11 106.7(2) . . ?
N1 P1 C21 109.9(2) . . ?
N1 P1 P2 38.31(16) . . ?
N1 P1 Re1 95.31(16) . . ?
Re1 P1 P2 57.04(5) . . ?
C31 P2 C41 104.6(2) . . ?
C31 P2 P1 122.23(19) . . ?
C31 P2 Re1 113.31(17) . . ?
C41 P2 P1 127.15(17) . . ?
C41 P2 Re1 126.25(18) . . ?
N1 P2 C31 108.3(2) . . ?
N1 P2 C41 108.1(2) . . ?
N1 P2 P1 37.92(14) . . ?
N1 P2 Re1 94.73(15) . . ?
Re1 P2 P1 56.87(5) . . ?
C7 Re1 Br3 82.8(2) . . ?
C7 Re1 P1 100.14(19) . . ?
C7 Re1 P2 165.50(19) . . ?
C7 Re1 Br1 84.73(17) . . ?
C8 Re1 C7 94.0(3) . . ?
C8 Re1 C9 89.7(3) . . ?
C8 Re1 Br3 87.2(3) . . ?
C8 Re1 P1 165.66(18) . . ?
C8 Re1 P2 99.64(18) . . ?
C8 Re1 Br1 84.61(17) . . ?
C9 Re1 C7 87.5(3) . . ?
C9 Re1 Br3 5.5(4) . . ?
C9 Re1 P1 88.4(3) . . ?
C9 Re1 P2 87.6(3) . . ?
P1 Re1 Br3 92.0(2) . . ?
P1 Re1 P2 66.09(5) . . ?
P1 Re1 Br1 99.18(4) . . ?
P2 Re1 Br3 92.84(19) . . ?
P2 Re1 Br1 101.44(4) . . ?
Br3 O3 C9 21.2(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 55.8(8) . . . . ?
C1 N1 P1 C11 41.2(5) . . . . ?
C1 N1 P1 C21 -69.4(4) . . . . ?
C1 N1 P1 P2 170.1(5) . . . . ?
C1 N1 P1 Re1 172.9(4) . . . . ?
C1 N1 P2 C31 71.4(5) . . . . ?
C1 N1 P2 C41 -41.5(5) . . . . ?
C1 N1 P2 P1 -169.3(6) . . . . ?
C1 N1 P2 Re1 -172.1(4) . . . . ?
C2 C1 C6 C5 51.8(7) . . . . ?
C2 C1 N1 P1 -92.6(5) . . . . ?
C2 C1 N1 P2 74.7(6) . . . . ?
C2 C3 C4 C5 -59.7(8) . . . . ?
C3 C4 C5 C6 59.3(8) . . . . ?
C4 C5 C6 C1 -55.4(8) . . . . ?
C6 C1 C2 C3 -51.6(7) . . . . ?
C6 C1 N1 P1 140.5(4) . . . . ?
C6 C1 N1 P2 -52.2(6) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C11 C16 C15 0.7(9) . . . . ?
C12 C11 P1 C21 -167.0(4) . . . . ?
C12 C11 P1 N1 77.5(5) . . . . ?
C12 C11 P1 P2 40.4(5) . . . . ?
C12 C11 P1 Re1 -33.1(5) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C12 C13 C14 C17 180.0(6) . . . . ?
C13 C14 C15 C16 -2.2(10) . . . . ?
C14 C15 C16 C11 1.1(10) . . . . ?
C16 C11 C12 C13 -1.5(8) . . . . ?
C16 C11 P1 C21 12.9(5) . . . . ?
C16 C11 P1 N1 -102.7(5) . . . . ?
C16 C11 P1 P2 -139.7(4) . . . . ?
C16 C11 P1 Re1 146.7(4) . . . . ?
C17 C14 C15 C16 179.2(6) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
C22 C21 P1 C11 76.4(5) . . . . ?
C22 C21 P1 N1 -170.4(4) . . . . ?
C22 C21 P1 P2 -130.1(4) . . . . ?
C22 C21 P1 Re1 -64.9(4) . . . . ?
C22 C23 C24 C25 1.9(9) . . . . ?
C22 C23 C24 C27 -176.1(6) . . . . ?
C23 C24 C25 C26 -1.2(8) . . . . ?
C24 C25 C26 C21 0.1(8) . . . . ?
C26 C21 C22 C23 0.2(8) . . . . ?
C26 C21 P1 C11 -106.8(5) . . . . ?
C26 C21 P1 N1 6.4(5) . . . . ?
C26 C21 P1 P2 46.7(5) . . . . ?
C26 C21 P1 Re1 112.0(4) . . . . ?
C27 C24 C25 C26 176.8(5) . . . . ?
C31 C32 C33 C34 -1.5(9) . . . . ?
C32 C31 C36 C35 -2.5(8) . . . . ?
C32 C31 P2 C41 142.4(5) . . . . ?
C32 C31 P2 N1 27.2(5) . . . . ?
C32 C31 P2 P1 -12.1(5) . . . . ?
C32 C31 P2 Re1 -76.5(5) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C32 C33 C34 C37 178.4(6) . . . . ?
C33 C34 C35 C36 0.5(9) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
C36 C31 C32 C33 2.8(8) . . . . ?
C36 C31 P2 C41 -43.4(5) . . . . ?
C36 C31 P2 N1 -158.6(4) . . . . ?
C36 C31 P2 P1 162.1(4) . . . . ?
C36 C31 P2 Re1 97.7(4) . . . . ?
C37 C34 C35 C36 -178.1(5) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C42 C41 C46 C45 0.9(8) . . . . ?
C42 C41 P2 C31 -23.3(5) . . . . ?
C42 C41 P2 N1 92.1(5) . . . . ?
C42 C41 P2 P1 129.6(4) . . . . ?
C42 C41 P2 Re1 -157.6(4) . . . . ?
C42 C43 C44 C45 0.7(9) . . . . ?
C42 C43 C44 C47 -179.0(6) . . . . ?
C43 C44 C45 C46 -0.7(9) . . . . ?
C44 C45 C46 C41 -0.1(9) . . . . ?
C46 C41 C42 C43 -0.9(9) . . . . ?
C46 C41 P2 C31 158.0(4) . . . . ?
C46 C41 P2 N1 -86.7(5) . . . . ?
C46 C41 P2 P1 -49.2(5) . . . . ?
C46 C41 P2 Re1 23.6(5) . . . . ?
C47 C44 C45 C46 179.0(6) . . . . ?
N1 C1 C2 C3 -178.2(5) . . . . ?
N1 C1 C6 C5 179.0(5) . . . . ?
P1 C11 C12 C13 178.3(4) . . . . ?
P1 C11 C16 C15 -179.1(5) . . . . ?
P1 C21 C22 C23 177.3(5) . . . . ?
P1 C21 C26 C25 -176.3(4) . . . . ?
P1 N1 P2 C31 -119.3(2) . . . . ?
P1 N1 P2 C41 127.9(2) . . . . ?
P1 N1 P2 Re1 -2.8(2) . . . . ?
P2 C31 C32 C33 177.0(4) . . . . ?
P2 C31 C36 C35 -176.8(4) . . . . ?
P2 C41 C42 C43 -179.7(5) . . . . ?
P2 C41 C46 C45 179.8(4) . . . . ?
P2 N1 P1 C11 -128.9(2) . . . . ?
P2 N1 P1 C21 120.5(2) . . . . ?
P2 N1 P1 Re1 2.8(2) . . . . ?
Re1 C9 Br3 O3 179(3) . . . . ?
Re1 Br3 O3 C9 1(2) . . . . ?
O3 C9 Br3 Re1 -179(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.484(7)
2 0.516(7)



####################################################################### 
# 
# 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_tdk150615
_database_code_depnum_ccdc_archive 'CCDC 1558629'
loop_
_audit_author_name
_audit_author_address
'Dumisani Vincent Kama'
;University Of The Free State
South Africa
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_tdk150615           
;
PROBLEM: Test for missing reflections below Theta-Min ,
RESPONSE: 6 reflections that are below Theta (min) value have been omitted
 from the refinement. The FCF reflections are caused
 by partial obscurity of the beam stop and due to overflow
 reflections which are not automatically excluded
 by the Bruker APEX II software. Sufficient unique
 reflections were obtained (8599) to yield
 a fully refined structure with 96.0 % data completeness.
;

# end Validation Reply Form
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 Cl N O3 P2 Tc'
_chemical_formula_sum            'C37 H39 Cl N O3 P2 Tc'
_chemical_formula_weight         741.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tc Tc -1.4390 0.7593 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.6184(3)
_cell_length_b                   9.8959(4)
_cell_length_c                   10.6919(4)
_cell_angle_alpha                92.434(3)
_cell_angle_beta                 111.683(3)
_cell_angle_gamma                104.288(3)
_cell_volume                     906.27(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6867
_cell_measurement_temperature    182.9(6)
_cell_measurement_theta_max      29.0160
_cell_measurement_theta_min      3.0180
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15248
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      182.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
'#__ type_ start__ end____ width___ exp.time_ 1 omega 10.00 64.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 16.1514 57.0000 -90.0000 54 #__ type_ start__ end____ width___ exp.time_ 2 omega 13.00 89.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 16.1514 57.0000 -30.0000 76 #__ type_ start__ end____ width___ exp.time_ 3 omega 1.00 63.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 16.1514 57.0000 -150.0000 62 #__ type_ start__ end____ width___ exp.time_ 4 omega -25.00 23.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 16.1514 -48.0000 -19.0000 48 #__ type_ start__ end____ width___ exp.time_ 5 omega -12.00 89.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 16.1514 60.0000 104.2145 101 #__ type_ start__ end____ width___ exp.time_ 6 omega 53.00 79.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 16.1514 38.0000 30.0000 26 #__ type_ start__ end____ width___ exp.time_ 7 omega -38.00 48.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 18.0000 -58.0000 52.5966 86 #__ type_ start__ end____ width___ exp.time_ 8 omega -39.00 48.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 18.0000 -59.0000 -138.5858 87 #__ type_ start__ end____ width___ exp.time_ 9 omega -54.00 45.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 18.0000 -57.0000 -34.2645 99 #__ type_ start__ end____ width___ exp.time_ 10 omega -28.00 9.00 1.0000 90.0000 omega____ theta____ kappa____ phi______ frames - 18.0000 -60.0000 143.0809 37'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0253209000
_diffrn_orient_matrix_UB_12      -0.0631475000
_diffrn_orient_matrix_UB_13      0.0243561000
_diffrn_orient_matrix_UB_21      -0.0343061000
_diffrn_orient_matrix_UB_22      0.0352275000
_diffrn_orient_matrix_UB_23      0.0346041000
_diffrn_orient_matrix_UB_31      -0.0709241000
_diffrn_orient_matrix_UB_32      -0.0191637000
_diffrn_orient_matrix_UB_33      -0.0585064000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                7693
_reflns_number_total             8390
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.026
_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)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(4)
 0.38(4)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C3)
Uanis(C1) = Uanis(C4)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C)
;
_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
C1 C -0.0312(9) 0.9105(9) 0.7836(7) 0.0557(14) Uani 1 1 d . . . . .
H1 H -0.081828 0.826898 0.813307 0.067 Uiso 1 1 calc R . . . .
C2 C -0.1537(9) 0.9889(9) 0.7302(8) 0.0560(19) Uani 1 1 d . . . . .
H2A H -0.245181 0.928150 0.656690 0.067 Uiso 1 1 calc R . . . .
H2B H -0.112804 1.071165 0.694589 0.067 Uiso 1 1 calc R . . . .
C3 C -0.1991(9) 1.0348(10) 0.8451(7) 0.0646(17) Uani 1 1 d . . . . .
H3A H -0.273363 1.088852 0.811725 0.077 Uiso 1 1 calc R . . . .
H3B H -0.248331 0.952118 0.875215 0.077 Uiso 1 1 calc R . . . .
C4 C -0.0552(9) 1.1239(8) 0.9640(7) 0.0557(14) Uani 1 1 d . . . . .
H4A H -0.009689 1.208878 0.934560 0.067 Uiso 1 1 calc R . . . .
H4B H -0.085604 1.151745 1.035952 0.067 Uiso 1 1 calc R . . . .
C5 C 0.0605(10) 1.0480(10) 1.0169(7) 0.068(2) Uani 1 1 d . . . . .
H5A H 0.019143 0.970138 1.057213 0.081 Uiso 1 1 calc R . . . .
H5B H 0.152515 1.110652 1.088417 0.081 Uiso 1 1 calc R . . . .
C6 C 0.1080(10) 0.9906(10) 0.9095(8) 0.0646(17) Uani 1 1 d . . . . .
H6A H 0.170937 1.068307 0.884091 0.077 Uiso 1 1 calc R . . . .
H6B H 0.171552 0.928480 0.947745 0.077 Uiso 1 1 calc R . . . .
C7 C 0.2002(8) 0.8202(7) 0.3339(7) 0.0391(14) Uani 1 1 d . . . . .
C8 C 0.1392(7) 0.5491(7) 0.4193(7) 0.0393(14) Uani 1 1 d . . . . .
C9 C -0.0822(8) 0.6833(7) 0.3383(6) 0.0372(14) Uani 1 1 d . . . . .
C11 C 0.2217(6) 1.1078(6) 0.6595(6) 0.0317(12) Uani 1 1 d . . . . .
C12 C 0.3775(6) 1.1097(7) 0.7216(6) 0.0372(13) Uani 1 1 d . . . . .
H12 H 0.406227 1.027593 0.714151 0.045 Uiso 1 1 calc R . . . .
C13 C 0.4896(7) 1.2328(7) 0.7941(6) 0.0417(14) Uani 1 1 d . . . . .
H13 H 0.592874 1.231394 0.834713 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4545(7) 1.3577(7) 0.8088(6) 0.0403(14) Uani 1 1 d . . . . .
C15 C 0.3013(8) 1.3559(7) 0.7498(7) 0.0494(17) Uani 1 1 d . . . . .
H15 H 0.273776 1.438591 0.757969 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1857(7) 1.2324(6) 0.6778(6) 0.0417(14) Uani 1 1 d . . . . .
H16 H 0.082021 1.233629 0.641155 0.050 Uiso 1 1 calc R . . . .
C17 C 0.5825(8) 1.4915(7) 0.8878(8) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.570309 1.567623 0.835683 0.087 Uiso 1 1 calc GR . . . .
H17B H 0.682511 1.476979 0.904475 0.087 Uiso 1 1 calc GR . . . .
H17C H 0.575419 1.514494 0.972943 0.087 Uiso 1 1 calc GR . . . .
C21 C -0.0784(6) 0.9988(6) 0.4429(5) 0.0284(11) Uani 1 1 d . . . . .
C22 C -0.0480(7) 1.1088(7) 0.3712(6) 0.0394(14) Uani 1 1 d . . . . .
H22 H 0.054789 1.158990 0.390659 0.047 Uiso 1 1 calc R . . . .
C23 C -0.1677(8) 1.1451(7) 0.2714(6) 0.0442(15) Uani 1 1 d . . . . .
H23 H -0.144047 1.220520 0.226571 0.053 Uiso 1 1 calc R . . . .
C24 C -0.3229(7) 1.0702(7) 0.2374(6) 0.0405(14) Uani 1 1 d . . . . .
C25 C -0.3531(7) 0.9592(7) 0.3049(6) 0.0435(15) Uani 1 1 d . . . . .
H25 H -0.456168 0.907575 0.282497 0.052 Uiso 1 1 calc R . . . .
C26 C -0.2338(7) 0.9206(7) 0.4069(6) 0.0365(13) Uani 1 1 d . . . . .
H26 H -0.257936 0.843930 0.450071 0.044 Uiso 1 1 calc R . . . .
C27 C -0.4517(9) 1.1101(10) 0.1295(8) 0.069(2) Uani 1 1 d . . . . .
H27A H -0.549935 1.044446 0.115503 0.103 Uiso 1 1 calc GR . . . .
H27B H -0.435618 1.108189 0.046110 0.103 Uiso 1 1 calc GR . . . .
H27C H -0.452103 1.203352 0.157856 0.103 Uiso 1 1 calc GR . . . .
C31 C -0.1543(6) 0.5599(6) 0.5958(5) 0.0299(11) Uani 1 1 d . . . . .
C32 C -0.2925(7) 0.5854(7) 0.5863(6) 0.0360(13) Uani 1 1 d . . . . .
H32 H -0.292607 0.675769 0.613929 0.043 Uiso 1 1 calc R . . . .
C33 C -0.4304(7) 0.4781(7) 0.5361(7) 0.0433(15) Uani 1 1 d . . . . .
H33 H -0.522190 0.496677 0.531415 0.052 Uiso 1 1 calc R . . . .
C34 C -0.4337(7) 0.3432(8) 0.4927(6) 0.0431(16) Uani 1 1 d . . . . .
C35 C -0.2939(8) 0.3164(7) 0.5049(7) 0.0512(18) Uani 1 1 d . . . . .
H35 H -0.293414 0.225467 0.479634 0.061 Uiso 1 1 calc R . . . .
C36 C -0.1550(8) 0.4249(7) 0.5545(7) 0.0448(15) Uani 1 1 d . . . . .
H36 H -0.062640 0.406838 0.560024 0.054 Uiso 1 1 calc R . . . .
C37 C -0.5864(9) 0.2262(9) 0.4301(8) 0.068(2) Uani 1 1 d . . . . .
H37A H -0.641171 0.237130 0.337517 0.102 Uiso 1 1 calc GR . . . .
H37B H -0.649385 0.231107 0.480980 0.102 Uiso 1 1 calc GR . . . .
H37C H -0.564853 0.136385 0.432329 0.102 Uiso 1 1 calc GR . . . .
C41 C 0.1388(6) 0.6549(6) 0.8214(6) 0.0333(12) Uani 1 1 d . . . . .
C42 C 0.0667(7) 0.5649(7) 0.8894(6) 0.0426(14) Uani 1 1 d . . . . .
H42 H -0.040325 0.522999 0.848055 0.051 Uiso 1 1 calc R . . . .
C43 C 0.1500(8) 0.5348(8) 1.0184(7) 0.0521(19) Uani 1 1 d . . . . .
H43 H 0.100264 0.472872 1.061941 0.063 Uiso 1 1 calc R . . . .
C44 C 0.3124(8) 0.6020(7) 1.0802(7) 0.0458(16) Uani 1 1 d . . . . .
C45 C 0.3813(7) 0.6907(7) 1.0136(6) 0.0424(15) Uani 1 1 d . . . . .
H45 H 0.488153 0.733629 1.054942 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2985(7) 0.7199(7) 0.8862(6) 0.0368(13) Uani 1 1 d . . . . .
H46 H 0.349389 0.782602 0.843997 0.044 Uiso 1 1 calc R . . . .
C47 C 0.4029(10) 0.5677(10) 1.2171(8) 0.065(2) Uani 1 1 d . . . . .
H47A H 0.511810 0.593337 1.233646 0.097 Uiso 1 1 calc GR . . . .
H47B H 0.367149 0.468444 1.218519 0.097 Uiso 1 1 calc GR . . . .
H47C H 0.387387 0.619412 1.286485 0.097 Uiso 1 1 calc GR . . . .
N1 N 0.0104(5) 0.8550(5) 0.6746(5) 0.0283(10) Uani 1 1 d . . . . .
O1 O 0.2409(6) 0.8663(6) 0.2553(5) 0.0631(14) Uani 1 1 d . . . . .
O2 O 0.1417(6) 0.4418(5) 0.3864(6) 0.0587(14) Uani 1 1 d . . . . .
O3 O -0.1981(6) 0.6488(6) 0.2585(5) 0.0608(14) Uani 1 1 d . . . . .
P1 P 0.07849(16) 0.94423(16) 0.56488(14) 0.0281(3) Uani 1 1 d . . . . .
P2 P 0.03337(15) 0.69262(15) 0.65225(14) 0.0272(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41611(19) 0.78511(19) 0.61812(19) 0.0459(4) Uani 1 1 d . . . . .
Tc1 Tc 0.13088(2) 0.73816(2) 0.47177(2) 0.03042(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.519(10) . ?
C1 C6 1.512(10) . ?
C1 N1 1.490(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.534(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.452(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.120(8) . ?
C7 Tc1 1.959(7) . ?
C8 O2 1.113(8) . ?
C8 Tc1 1.960(7) . ?
C9 O3 1.082(8) . ?
C9 Tc1 1.938(7) . ?
C11 C12 1.392(8) . ?
C11 C16 1.385(8) . ?
C11 P1 1.809(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(9) . ?
C14 C15 1.368(9) . ?
C14 C17 1.522(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.392(8) . ?
C21 C26 1.399(8) . ?
C21 P1 1.811(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(9) . ?
C24 C25 1.370(9) . ?
C24 C27 1.499(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.407(8) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.381(8) . ?
C31 C36 1.387(8) . ?
C31 P2 1.818(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(10) . ?
C34 C35 1.395(10) . ?
C34 C37 1.521(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(9) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C42 1.387(9) . ?
C41 C46 1.394(8) . ?
C41 P2 1.824(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.404(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.416(9) . ?
C44 C45 1.353(10) . ?
C44 C47 1.504(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(8) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N1 P1 1.719(5) . ?
N1 P2 1.694(5) . ?
P1 Tc1 2.4717(15) . ?
P2 Tc1 2.4513(15) . ?
Cl1 Tc1 2.5155(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 105.3 . . ?
C6 C1 H1 105.3 . . ?
C6 C1 C2 113.5(6) . . ?
N1 C1 H1 105.3 . . ?
N1 C1 C2 112.5(6) . . ?
N1 C1 C6 114.0(6) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.9(6) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.2(6) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 111.8(7) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.5(7) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C1 C6 C5 112.3(7) . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 Tc1 179.2(6) . . ?
O2 C8 Tc1 178.3(7) . . ?
O3 C9 Tc1 175.5(6) . . ?
C12 C11 P1 118.9(4) . . ?
C16 C11 C12 117.1(5) . . ?
C16 C11 P1 124.0(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.6(6) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C17 120.8(6) . . ?
C15 C14 C13 117.3(6) . . ?
C15 C14 C17 121.9(6) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(6) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 121.4(6) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 118.0(5) . . ?
C22 C21 P1 121.2(4) . . ?
C26 C21 P1 120.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 120.6(7) . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 C27 121.5(6) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(6) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 119.4(6) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 119.4(5) . . ?
C32 C31 P2 125.2(4) . . ?
C36 C31 P2 115.4(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 118.7(5) . . ?
C33 C34 C37 121.2(6) . . ?
C35 C34 C37 120.1(7) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.0(6) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 118.3(5) . . ?
C42 C41 P2 122.9(4) . . ?
C46 C41 P2 118.8(5) . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(6) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.7(7) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C47 118.0(7) . . ?
C45 C44 C43 119.6(6) . . ?
C45 C44 C47 122.4(6) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(6) . . ?
C46 C45 H45 118.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.8(6) . . ?
C45 C46 H46 120.1 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 N1 P1 129.2(5) . . ?
C1 N1 P2 126.0(5) . . ?
P2 N1 P1 103.9(3) . . ?
C11 P1 C21 104.3(3) . . ?
C11 P1 P2 127.1(2) . . ?
C11 P1 Tc1 126.33(18) . . ?
C21 P1 P2 122.6(2) . . ?
C21 P1 Tc1 113.60(18) . . ?
N1 P1 C11 108.3(2) . . ?
N1 P1 C21 108.7(2) . . ?
N1 P1 P2 37.71(16) . . ?
N1 P1 Tc1 94.21(17) . . ?
Tc1 P1 P2 56.55(5) . . ?
C31 P2 C41 103.0(3) . . ?
C31 P2 P1 124.31(19) . . ?
C31 P2 Tc1 113.68(18) . . ?
C41 P2 P1 126.38(19) . . ?
C41 P2 Tc1 127.2(2) . . ?
N1 P2 C31 109.9(2) . . ?
N1 P2 C41 106.5(2) . . ?
N1 P2 P1 38.37(17) . . ?
N1 P2 Tc1 95.59(18) . . ?
Tc1 P2 P1 57.27(5) . . ?
C7 Tc1 C8 93.9(3) . . ?
C7 Tc1 P1 99.6(2) . . ?
C7 Tc1 P2 165.8(2) . . ?
C7 Tc1 Cl1 85.9(2) . . ?
C8 Tc1 P1 165.7(2) . . ?
C8 Tc1 P2 100.2(2) . . ?
C8 Tc1 Cl1 85.48(19) . . ?
C9 Tc1 C7 89.3(3) . . ?
C9 Tc1 C8 86.9(3) . . ?
C9 Tc1 P1 88.77(18) . . ?
C9 Tc1 P2 89.47(19) . . ?
C9 Tc1 Cl1 170.63(17) . . ?
P1 Tc1 Cl1 99.94(5) . . ?
P2 Tc1 P1 66.18(5) . . ?
P2 Tc1 Cl1 97.19(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
C1 C2 C3 C4 56.4(10) . . . . ?
C1 N1 P1 C11 41.8(6) . . . . ?
C1 N1 P1 C21 -71.0(5) . . . . ?
C1 N1 P1 P2 169.4(6) . . . . ?
C1 N1 P1 Tc1 172.3(5) . . . . ?
C1 N1 P2 C31 69.5(5) . . . . ?
C1 N1 P2 C41 -41.3(5) . . . . ?
C1 N1 P2 P1 -169.8(6) . . . . ?
C1 N1 P2 Tc1 -172.8(5) . . . . ?
C2 C1 C6 C5 48.3(11) . . . . ?
C2 C1 N1 P1 56.5(8) . . . . ?
C2 C1 N1 P2 -136.3(6) . . . . ?
C2 C3 C4 C5 -58.7(10) . . . . ?
C3 C4 C5 C6 55.0(11) . . . . ?
C4 C5 C6 C1 -49.4(12) . . . . ?
C6 C1 C2 C3 -52.4(10) . . . . ?
C6 C1 N1 P1 -74.5(8) . . . . ?
C6 C1 N1 P2 92.7(8) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C12 C11 C16 C15 2.9(10) . . . . ?
C12 C11 P1 C21 -154.6(5) . . . . ?
C12 C11 P1 N1 89.8(5) . . . . ?
C12 C11 P1 P2 52.4(6) . . . . ?
C12 C11 P1 Tc1 -20.1(6) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
C12 C13 C14 C17 -178.9(7) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C14 C15 C16 C11 -2.0(11) . . . . ?
C16 C11 C12 C13 -1.9(9) . . . . ?
C16 C11 P1 C21 27.3(6) . . . . ?
C16 C11 P1 N1 -88.4(6) . . . . ?
C16 C11 P1 P2 -125.8(5) . . . . ?
C16 C11 P1 Tc1 161.8(4) . . . . ?
C17 C14 C15 C16 179.9(7) . . . . ?
C21 C22 C23 C24 -1.5(10) . . . . ?
C22 C21 C26 C25 -2.7(9) . . . . ?
C22 C21 P1 C11 43.6(5) . . . . ?
C22 C21 P1 N1 159.0(5) . . . . ?
C22 C21 P1 P2 -161.8(4) . . . . ?
C22 C21 P1 Tc1 -97.6(5) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C22 C23 C24 C27 179.9(6) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C24 C25 C26 C21 0.9(10) . . . . ?
C26 C21 C22 C23 3.1(9) . . . . ?
C26 C21 P1 C11 -143.8(5) . . . . ?
C26 C21 P1 N1 -28.4(5) . . . . ?
C26 C21 P1 P2 10.8(6) . . . . ?
C26 C21 P1 Tc1 75.0(5) . . . . ?
C27 C24 C25 C26 -179.6(6) . . . . ?
C31 C32 C33 C34 -0.8(9) . . . . ?
C32 C31 C36 C35 -0.4(9) . . . . ?
C32 C31 P2 C41 106.8(5) . . . . ?
C32 C31 P2 N1 -6.3(6) . . . . ?
C32 C31 P2 P1 -46.6(6) . . . . ?
C32 C31 P2 Tc1 -112.1(5) . . . . ?
C32 C33 C34 C35 2.1(9) . . . . ?
C32 C33 C34 C37 -176.6(6) . . . . ?
C33 C34 C35 C36 -2.6(10) . . . . ?
C34 C35 C36 C31 1.8(10) . . . . ?
C36 C31 C32 C33 -0.1(9) . . . . ?
C36 C31 P2 C41 -76.1(5) . . . . ?
C36 C31 P2 N1 170.8(4) . . . . ?
C36 C31 P2 P1 130.5(4) . . . . ?
C36 C31 P2 Tc1 65.1(5) . . . . ?
C37 C34 C35 C36 176.1(6) . . . . ?
C41 C42 C43 C44 1.2(11) . . . . ?
C42 C41 C46 C45 1.6(9) . . . . ?
C42 C41 P2 C31 -12.2(6) . . . . ?
C42 C41 P2 N1 103.4(5) . . . . ?
C42 C41 P2 P1 140.5(5) . . . . ?
C42 C41 P2 Tc1 -146.0(5) . . . . ?
C42 C43 C44 C45 -0.5(11) . . . . ?
C42 C43 C44 C47 -178.6(7) . . . . ?
C43 C44 C45 C46 0.5(10) . . . . ?
C44 C45 C46 C41 -1.1(10) . . . . ?
C46 C41 C42 C43 -1.7(10) . . . . ?
C46 C41 P2 C31 168.3(5) . . . . ?
C46 C41 P2 N1 -76.2(5) . . . . ?
C46 C41 P2 P1 -39.1(6) . . . . ?
C46 C41 P2 Tc1 34.4(6) . . . . ?
C47 C44 C45 C46 178.5(7) . . . . ?
N1 C1 C2 C3 176.3(7) . . . . ?
N1 C1 C6 C5 178.8(8) . . . . ?
P1 C11 C12 C13 179.8(5) . . . . ?
P1 C11 C16 C15 -178.9(5) . . . . ?
P1 C21 C22 C23 175.8(5) . . . . ?
P1 C21 C26 C25 -175.5(4) . . . . ?
P1 N1 P2 C31 -120.6(3) . . . . ?
P1 N1 P2 C41 128.5(3) . . . . ?
P1 N1 P2 Tc1 -2.9(2) . . . . ?
P2 C31 C32 C33 177.0(5) . . . . ?
P2 C31 C36 C35 -177.7(5) . . . . ?
P2 C41 C42 C43 178.7(6) . . . . ?
P2 C41 C46 C45 -178.8(5) . . . . ?
P2 N1 P1 C11 -127.7(3) . . . . ?
P2 N1 P1 C21 119.6(3) . . . . ?
P2 N1 P1 Tc1 2.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(4)
2 0.38(4)



####################################################################### 
# 
# 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_8020P
_database_code_depnum_ccdc_archive 'CCDC 2115719'
loop_
_audit_author_name
_audit_author_address
'Dumisani Vincent Kama'
;University Of The Free State
South Africa
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 N O0.2 P2'
_chemical_formula_sum            'C34 H39 N O0.20 P2'
_chemical_formula_weight         526.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.140(2)
_cell_length_b                   12.447(3)
_cell_length_c                   13.458(3)
_cell_angle_alpha                75.858(8)
_cell_angle_beta                 69.664(8)
_cell_angle_gamma                67.454(8)
_cell_volume                     1458.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0891 after correction.
The Ratio of minimum to maximum transmission is 0.8236.
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    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             563
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_min         1.627
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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                5598
_reflns_number_total             7312
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0078(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.034
_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)+(0.0480P)²+0.7758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1268
_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
 P1-O1
 1.47 with sigma of 0.01
 P1-N1 \\sim P1A-N1
 with sigma of 0.02
 P1-C008 \\sim P1A-C008
 with sigma of 0.02
 P1-C11 \\sim P1A-C11
 with sigma of 0.02
 P1-O1 \\sim P1A-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P1) = Uanis(O1)
4. Rigid body (RIGU) restrains
 P1A, P1, O1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: P1(0.2) O1(0.2) P1A(0.8)
6.a Ternary CH refined with riding coordinates:
 C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B)
6.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C23(H23), C32(H32), C35(H35), C26(H26), C22(H22), C25(H25),
 C46(H46), C12(H12), C36(H36), C13(H13), C42(H42), C45(H45), C16(H16), C43(H43),
  C15(H15)
6.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C47(H47A,H47B,H47C), C17(H17A,H17B,
 H17C)
;
_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
P2 P 0.52546(5) 0.24589(4) 0.65276(4) 0.02095(12) Uani 1 1 d . . . . .
P1 P 0.7204(12) 0.3353(10) 0.6891(9) 0.0232(11) Uani 0.2 1 d D U P A 1
N1 N 0.63850(17) 0.23463(13) 0.72706(11) 0.0210(3) Uani 1 1 d D . . . .
C41 C 0.3422(2) 0.26920(15) 0.75105(14) 0.0227(4) Uani 1 1 d . . . . .
C33 C 0.7080(2) -0.04421(16) 0.49950(15) 0.0241(4) Uani 1 1 d . . . . .
H33 H 0.768425 -0.060287 0.429367 0.029 Uiso 1 1 calc R . . . .
C24 C 0.3585(2) 0.68840(16) 0.75277(14) 0.0239(4) Uani 1 1 d . . . . .
C34 C 0.6678(2) -0.13390(15) 0.57426(14) 0.0226(4) Uani 1 1 d . . . . .
C008 C 0.5895(2) 0.47409(15) 0.71104(14) 0.0218(4) Uani 1 1 d D . . . .
C23 C 0.3845(2) 0.63448(16) 0.66518(15) 0.0252(4) Uani 1 1 d . . . . .
H23 H 0.322949 0.670816 0.618651 0.030 Uiso 1 1 calc R . . . .
C32 C 0.6613(2) 0.06808(16) 0.52572(14) 0.0233(4) Uani 1 1 d . . . . .
H32 H 0.689530 0.127821 0.472995 0.028 Uiso 1 1 calc R . . . .
C35 C 0.5796(2) -0.10647(16) 0.67598(14) 0.0245(4) Uani 1 1 d . . . . .
H35 H 0.551363 -0.166238 0.728644 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5636(2) 0.52746(16) 0.79915(14) 0.0242(4) Uani 1 1 d . . . . .
H26 H 0.625159 0.491278 0.845630 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4971(2) 0.52985(16) 0.64461(14) 0.0248(4) Uani 1 1 d . . . . .
H22 H 0.512077 0.495207 0.584320 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4493(2) 0.63238(16) 0.81973(14) 0.0253(4) Uani 1 1 d . . . . .
H25 H 0.432850 0.666515 0.880695 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5737(2) 0.09509(15) 0.62802(14) 0.0214(4) Uani 1 1 d . . . . .
C46 C 0.2976(2) 0.34037(16) 0.83048(15) 0.0256(4) Uani 1 1 d . . . . .
H46 H 0.366422 0.370537 0.837588 0.031 Uiso 1 1 calc R . . . .
C1 C 0.6511(2) 0.14562(15) 0.82232(14) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.571959 0.109859 0.837524 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9935(2) 0.33297(17) 0.33810(15) 0.0275(4) Uani 1 1 d . . . . .
C12 C 0.8972(2) 0.23029(16) 0.50869(15) 0.0243(4) Uani 1 1 d . . . . .
H12 H 0.891305 0.158303 0.551409 0.029 Uiso 1 1 calc R . . . .
C6 C 0.6235(2) 0.19662(16) 0.92307(15) 0.0272(4) Uani 1 1 d . . . . .
H6A H 0.699839 0.233068 0.911577 0.033 Uiso 1 1 calc R . . . .
H6B H 0.524616 0.258241 0.938026 0.033 Uiso 1 1 calc R . . . .
C36 C 0.5320(2) 0.00555(16) 0.70238(14) 0.0243(4) Uani 1 1 d . . . . .
H36 H 0.470063 0.021763 0.772160 0.029 Uiso 1 1 calc R . . . .
C13 C 0.9812(2) 0.22982(17) 0.40283(16) 0.0261(4) Uani 1 1 d . . . . .
H13 H 1.031440 0.157527 0.373914 0.031 Uiso 1 1 calc R . . . .
C42 C 0.2360(2) 0.23072(17) 0.74111(15) 0.0270(4) Uani 1 1 d . . . . .
H42 H 0.262653 0.183239 0.687060 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8212(2) 0.33459(16) 0.55368(15) 0.0239(4) Uani 1 1 d D . . . .
C2 C 0.7996(2) 0.04679(17) 0.80033(15) 0.0283(4) Uani 1 1 d . . . . .
H2A H 0.881555 0.078780 0.783669 0.034 Uiso 1 1 calc R . . . .
H2B H 0.812768 0.011930 0.737391 0.034 Uiso 1 1 calc R . . . .
C45 C 0.1546(2) 0.36754(17) 0.89894(16) 0.0288(4) Uani 1 1 d . . . . .
H45 H 0.128037 0.413813 0.953912 0.035 Uiso 1 1 calc R . . . .
C37 C 0.7159(2) -0.25553(16) 0.54686(16) 0.0274(4) Uani 1 1 d . . . . .
H37A H 0.718092 -0.311842 0.611929 0.041 Uiso 1 1 calc GR . . . .
H37B H 0.815480 -0.273868 0.495945 0.041 Uiso 1 1 calc GR . . . .
H37C H 0.645411 -0.260378 0.514786 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.8340(2) 0.43819(17) 0.48845(16) 0.0311(4) Uani 1 1 d . . . . .
H16 H 0.783857 0.510631 0.517118 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2391(2) 0.80478(18) 0.77139(17) 0.0320(4) Uani 1 1 d . . . . .
H27A H 0.207630 0.814043 0.847260 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.153780 0.808621 0.750568 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.278013 0.867754 0.728520 0.048 Uiso 1 1 calc GR . . . .
C43 C 0.0917(2) 0.26043(17) 0.80876(16) 0.0290(4) Uani 1 1 d . . . . .
H43 H 0.021194 0.233471 0.799747 0.035 Uiso 1 1 calc R . . . .
C44 C 0.0489(2) 0.32862(17) 0.88904(16) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.6299(2) 0.10100(17) 1.01788(15) 0.0300(4) Uani 1 1 d . . . . .
H5A H 0.614961 0.134988 1.081799 0.036 Uiso 1 1 calc R . . . .
H5B H 0.548256 0.069128 1.032745 0.036 Uiso 1 1 calc R . . . .
C15 C 0.9184(2) 0.43707(18) 0.38274(16) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.925140 0.508823 0.339914 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8072(2) -0.04797(18) 0.89640(17) 0.0358(5) Uani 1 1 d . . . . .
H3A H 0.732647 -0.086176 0.907810 0.043 Uiso 1 1 calc R . . . .
H3B H 0.906986 -0.108504 0.881695 0.043 Uiso 1 1 calc R . . . .
C47 C -0.1070(2) 0.3605(2) 0.96287(18) 0.0393(5) Uani 1 1 d . . . . .
H47A H -0.103871 0.358533 1.035271 0.059 Uiso 1 1 calc GR . . . .
H47B H -0.153489 0.304200 0.963507 0.059 Uiso 1 1 calc GR . . . .
H47C H -0.165318 0.439539 0.937931 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.7776(3) 0.0026(2) 0.99700(17) 0.0393(5) Uani 1 1 d . . . . .
H4A H 0.776508 -0.060019 1.058677 0.047 Uiso 1 1 calc R . . . .
H4B H 0.858553 0.032675 0.988931 0.047 Uiso 1 1 calc R . . . .
C17 C 1.0864(3) 0.3325(2) 0.22338(17) 0.0384(5) Uani 1 1 d . . . . .
H17A H 1.163055 0.255385 0.213829 0.058 Uiso 1 1 calc GR . . . .
H17B H 1.134061 0.392781 0.204300 0.058 Uiso 1 1 calc GR . . . .
H17C H 1.022679 0.348970 0.177224 0.058 Uiso 1 1 calc GR . . . .
O1 O 0.8265(7) 0.3156(5) 0.7477(5) 0.0232(11) Uani 0.2 1 d D U P A 1
P1A P 0.7373(3) 0.3301(2) 0.6988(2) 0.0212(3) Uani 0.8 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N1 1.7141(16) . ?
P2 C41 1.831(2) . ?
P2 C31 1.8335(18) . ?
P1 N1 1.646(12) . ?
P1 C008 1.747(12) . ?
P1 C11 1.752(12) . ?
P1 O1 1.461(8) . ?
N1 C1 1.483(2) . ?
N1 P1A 1.728(3) . ?
C41 C46 1.397(3) . ?
C41 C42 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C32 1.385(2) . ?
C24 C23 1.395(3) . ?
C24 C25 1.387(3) . ?
C24 C27 1.499(3) . ?
C34 C35 1.391(3) . ?
C34 C37 1.499(2) . ?
C008 C26 1.397(2) . ?
C008 C22 1.393(3) . ?
C008 P1A 1.844(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.395(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(3) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C31 C36 1.394(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(3) . ?
C1 H1 1.0000 . ?
C1 C6 1.530(2) . ?
C1 C2 1.521(3) . ?
C14 C13 1.387(3) . ?
C14 C15 1.388(3) . ?
C14 C17 1.504(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C12 C11 1.392(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.518(3) . ?
C36 H36 0.9500 . ?
C13 H13 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.389(3) . ?
C11 C16 1.395(3) . ?
C11 P1A 1.836(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 C47 1.505(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.514(3) . ?
C15 H15 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 P2 C41 103.15(8) . . ?
N1 P2 C31 104.20(8) . . ?
C41 P2 C31 101.89(8) . . ?
N1 P1 C008 110.7(6) . . ?
N1 P1 C11 110.2(6) . . ?
C008 P1 C11 110.1(6) . . ?
O1 P1 N1 112.8(7) . . ?
O1 P1 C008 106.3(7) . . ?
O1 P1 C11 106.6(7) . . ?
P2 N1 P1A 122.00(11) . . ?
P1 N1 P2 114.7(3) . . ?
C1 N1 P2 121.58(12) . . ?
C1 N1 P1 123.6(3) . . ?
C1 N1 P1A 116.36(13) . . ?
C46 C41 P2 120.39(14) . . ?
C42 C41 P2 121.58(14) . . ?
C42 C41 C46 117.47(18) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.08(17) . . ?
C23 C24 C27 120.72(18) . . ?
C25 C24 C23 117.76(17) . . ?
C25 C24 C27 121.49(17) . . ?
C33 C34 C37 121.78(17) . . ?
C35 C34 C33 117.50(16) . . ?
C35 C34 C37 120.72(17) . . ?
C26 C008 P1 122.5(3) . . ?
C26 C008 P1A 116.07(16) . . ?
C22 C008 P1 119.4(3) . . ?
C22 C008 C26 117.88(17) . . ?
C22 C008 P1A 125.93(15) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.51(18) . . ?
C22 C23 H23 119.2 . . ?
C33 C32 H32 119.4 . . ?
C33 C32 C31 121.27(17) . . ?
C31 C32 H32 119.4 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.66(17) . . ?
C36 C35 H35 119.2 . . ?
C008 C26 H26 119.5 . . ?
C25 C26 C008 120.95(18) . . ?
C25 C26 H26 119.5 . . ?
C008 C22 H22 119.6 . . ?
C23 C22 C008 120.83(17) . . ?
C23 C22 H22 119.6 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.06(17) . . ?
C26 C25 H25 119.5 . . ?
C32 C31 P2 116.56(13) . . ?
C36 C31 P2 125.87(14) . . ?
C36 C31 C32 117.57(16) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.93(18) . . ?
C45 C46 H46 119.5 . . ?
N1 C1 H1 106.8 . . ?
N1 C1 C6 113.83(14) . . ?
N1 C1 C2 111.56(15) . . ?
C6 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C6 110.64(15) . . ?
C13 C14 C15 117.94(18) . . ?
C13 C14 C17 121.29(18) . . ?
C15 C14 C17 120.77(18) . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.05(17) . . ?
C11 C12 H12 119.5 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 C1 110.41(15) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C35 C36 C31 120.91(17) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.20(17) . . ?
C12 C13 H13 119.4 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.22(18) . . ?
C43 C42 H42 119.4 . . ?
C12 C11 P1 121.3(4) . . ?
C12 C11 C16 117.63(17) . . ?
C12 C11 P1A 119.72(16) . . ?
C16 C11 P1 121.0(4) . . ?
C16 C11 P1A 121.71(16) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.03(16) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C46 C45 H45 119.3 . . ?
C46 C45 C44 121.42(18) . . ?
C44 C45 H45 119.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.02(18) . . ?
C15 C16 H16 119.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.14(18) . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C47 120.88(19) . . ?
C43 C44 C45 117.77(18) . . ?
C43 C44 C47 121.34(18) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 C6 111.43(17) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.16(19) . . ?
C16 C15 H15 119.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.53(18) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C5 C4 C3 110.69(17) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 P1A C008 102.84(14) . . ?
N1 P1A C11 102.86(14) . . ?
C11 P1A C008 102.45(14) . . ?

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
P2 N1 C1 C6 -127.24(15) . . . . ?
P2 N1 C1 C2 106.68(16) . . . . ?
P2 N1 P1A C008 59.38(18) . . . . ?
P2 N1 P1A C11 -46.81(18) . . . . ?
P2 C41 C46 C45 173.92(15) . . . . ?
P2 C41 C42 C43 -172.45(14) . . . . ?
P2 C31 C36 C35 -177.50(14) . . . . ?
P1 N1 C1 C6 48.3(5) . . . . ?
P1 N1 C1 C2 -77.8(5) . . . . ?
P1 C008 C26 C25 -173.7(5) . . . . ?
P1 C008 C22 C23 174.4(5) . . . . ?
P1 C11 C16 C15 177.4(4) . . . . ?
N1 P2 C41 C46 38.97(17) . . . . ?
N1 P2 C41 C42 -149.83(15) . . . . ?
N1 P2 C31 C32 -104.49(15) . . . . ?
N1 P2 C31 C36 74.72(18) . . . . ?
N1 P1 C008 C26 100.3(5) . . . . ?
N1 P1 C008 C22 -73.5(6) . . . . ?
N1 P1 C11 C12 -37.2(6) . . . . ?
N1 P1 C11 C16 145.9(4) . . . . ?
N1 C1 C6 C5 176.77(16) . . . . ?
N1 C1 C2 C3 -176.34(16) . . . . ?
C41 P2 N1 P1 -118.9(5) . . . . ?
C41 P2 N1 C1 57.00(14) . . . . ?
C41 P2 N1 P1A -120.11(15) . . . . ?
C41 P2 C31 C32 148.46(15) . . . . ?
C41 P2 C31 C36 -32.32(18) . . . . ?
C41 C46 C45 C44 -2.2(3) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C33 C32 C31 P2 177.94(14) . . . . ?
C33 C32 C31 C36 -1.3(3) . . . . ?
C24 C23 C22 C008 0.0(3) . . . . ?
C34 C33 C32 C31 0.6(3) . . . . ?
C34 C35 C36 C31 -1.3(3) . . . . ?
C008 P1 N1 P2 66.6(6) . . . . ?
C008 P1 N1 C1 -109.3(4) . . . . ?
C008 P1 C11 C12 -159.7(3) . . . . ?
C008 P1 C11 C16 23.5(6) . . . . ?
C008 C26 C25 C24 -0.9(3) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C32 C33 C34 C37 179.25(17) . . . . ?
C32 C31 C36 C35 1.7(3) . . . . ?
C26 C008 C22 C23 0.3(3) . . . . ?
C26 C008 P1A N1 109.45(16) . . . . ?
C26 C008 P1A C11 -144.04(15) . . . . ?
C22 C008 C26 C25 0.1(3) . . . . ?
C22 C008 P1A N1 -66.4(2) . . . . ?
C22 C008 P1A C11 40.1(2) . . . . ?
C25 C24 C23 C22 -0.7(3) . . . . ?
C31 P2 N1 P1 135.0(5) . . . . ?
C31 P2 N1 C1 -49.11(15) . . . . ?
C31 P2 N1 P1A 133.79(15) . . . . ?
C31 P2 C41 C46 146.83(15) . . . . ?
C31 P2 C41 C42 -41.97(17) . . . . ?
C46 C41 C42 C43 -1.0(3) . . . . ?
C46 C45 C44 C43 0.6(3) . . . . ?
C46 C45 C44 C47 -178.96(19) . . . . ?
C1 N1 P1A C008 -117.87(15) . . . . ?
C1 N1 P1A C11 135.94(14) . . . . ?
C1 C6 C5 C4 57.2(2) . . . . ?
C1 C2 C3 C4 -55.4(2) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C12 C11 P1A N1 -49.6(2) . . . . ?
C12 C11 P1A C008 -156.09(16) . . . . ?
C6 C1 C2 C3 55.8(2) . . . . ?
C6 C5 C4 C3 -56.5(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C12 C11 P1 -177.5(4) . . . . ?
C13 C12 C11 C16 -0.6(3) . . . . ?
C13 C12 C11 P1A -169.69(16) . . . . ?
C42 C41 C46 C45 2.4(3) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C42 C43 C44 C47 -179.68(19) . . . . ?
C11 P1 N1 P2 -55.5(6) . . . . ?
C11 P1 N1 C1 128.7(4) . . . . ?
C11 P1 C008 C26 -137.6(3) . . . . ?
C11 P1 C008 C22 48.6(6) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C11 C16 C15 C14 -0.2(3) . . . . ?
C2 C1 C6 C5 -56.7(2) . . . . ?
C2 C3 C4 C5 55.3(2) . . . . ?
C37 C34 C35 C36 -178.88(17) . . . . ?
C16 C11 P1A N1 141.74(18) . . . . ?
C16 C11 P1A C008 35.3(2) . . . . ?
C27 C24 C23 C22 177.53(17) . . . . ?
C27 C24 C25 C26 -177.07(18) . . . . ?
C15 C14 C13 C12 -0.2(3) . . . . ?
C17 C14 C13 C12 179.16(19) . . . . ?
C17 C14 C15 C16 -179.3(2) . . . . ?
O1 P1 N1 P2 -174.4(6) . . . . ?
O1 P1 N1 C1 9.8(10) . . . . ?
O1 P1 C008 C26 -22.6(9) . . . . ?
O1 P1 C008 C22 163.7(5) . . . . ?
O1 P1 C11 C12 85.4(7) . . . . ?
O1 P1 C11 C16 -91.4(7) . . . . ?
P1A N1 C1 C6 50.0(2) . . . . ?
P1A N1 C1 C2 -76.06(19) . . . . ?
P1A C008 C26 C25 -176.10(17) . . . . ?
P1A C008 C22 C23 176.13(17) . . . . ?
P1A C11 C16 C15 169.31(19) . . . . ?

_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_cu_v1_21dtk3c_0m
_database_code_depnum_ccdc_archive 'CCDC 2115308'
loop_
_audit_author_name
_audit_author_address
'Dumisani Vincent Kama'
;University Of The Free State
South Africa
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_cu_v1_21dtk3c_0m    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: A full data set was collected, however weak high angled reflection
were dominated by noise and not included in the calculation.
;
# end Validation Reply Form
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 N O0.23 P2'
_chemical_formula_sum            'C34 H39 N O0.23 P2'
_chemical_formula_weight         527.28
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1541(14)
_cell_length_b                   12.5053(17)
_cell_length_c                   13.5037(18)
_cell_angle_alpha                75.895(5)
_cell_angle_beta                 69.481(5)
_cell_angle_gamma                67.461(5)
_cell_volume                     1471.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.03
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
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    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30287
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        58.921
_diffrn_reflns_theta_max         58.921
_diffrn_reflns_theta_min         8.907
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3932
_reflns_number_total             4168
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.051
_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     350
_refine_ls_number_reflns         4168
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.099
_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)+(0.0484P)²+1.3474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1177
_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
 P1A-O1
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(P1A) = Uanis(O1)
4. Others
 Fixed Sof: P1(0.77) O1(0.23) P1A(0.23)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C45(H45), C46(H46), C43(H43), C33(H33), C36(H36), C22(H22),
 C12(H12), C16(H16), C13(H13), C23(H23), C32(H32), C42(H42), C26(H26), C35(H35),
  C25(H25)
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,
 H37C)
;
_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
P2 P 0.47448(7) 0.75416(5) 0.34721(4) 0.02590(18) Uani 1 1 d . . . . .
P1 P 0.2624(4) 0.6694(3) 0.3014(3) 0.0238(5) Uani 0.77 1 d . . P A 2
N1 N 0.3614(2) 0.76500(16) 0.27313(15) 0.0263(4) Uani 1 1 d . . . . .
C15 C 0.6158(3) 0.3658(2) 0.33455(19) 0.0294(5) Uani 1 1 d . . . . .
H15 H 0.677467 0.329925 0.380665 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3321(3) 1.1336(2) 0.42569(19) 0.0274(5) Uani 1 1 d . . . . .
C45 C 0.2922(3) 1.0442(2) 0.50026(19) 0.0298(5) Uani 1 1 d . . . . .
H45 H 0.232046 1.060150 0.570381 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3389(3) 0.9323(2) 0.47387(19) 0.0282(5) Uani 1 1 d . . . . .
H46 H 0.310611 0.872979 0.526589 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6574(3) 0.73111(19) 0.24869(18) 0.0280(5) Uani 1 1 d . . . . .
C43 C 0.4203(3) 1.1061(2) 0.32430(19) 0.0291(5) Uani 1 1 d . . . . .
H43 H 0.449023 1.165442 0.271787 0.035 Uiso 1 1 calc R . . . .
C1 C 0.3485(3) 0.85445(19) 0.17779(18) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.427936 0.889808 0.162378 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4102(3) 0.5258(2) 0.28889(18) 0.0275(5) Uani 1 1 d . . . . .
C33 C 0.8456(3) 0.6326(2) 0.1013(2) 0.0334(6) Uani 1 1 d . . . . .
H33 H 0.872417 0.586174 0.046644 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6415(3) 0.3119(2) 0.24752(19) 0.0294(5) Uani 1 1 d . . . . .
C41 C 0.4262(3) 0.90496(19) 0.37191(18) 0.0260(5) Uani 1 1 d . . . . .
C36 C 0.7640(3) 0.7694(2) 0.25862(19) 0.0325(6) Uani 1 1 d . . . . .
H36 H 0.737395 0.816747 0.312524 0.039 Uiso 1 1 calc R . . . .
C22 C 0.1030(3) 0.7693(2) 0.49123(19) 0.0285(5) Uani 1 1 d . . . . .
H22 H 0.108985 0.840902 0.448617 0.034 Uiso 1 1 calc R . . . .
C47 C 0.2842(3) 1.2553(2) 0.4532(2) 0.0316(6) Uani 1 1 d . . . . .
H47A H 0.355620 1.260326 0.483903 0.047 Uiso 1 1 calc GR . . . .
H47B H 0.185291 1.273218 0.505077 0.047 Uiso 1 1 calc GR . . . .
H47C H 0.280581 1.311365 0.388530 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.4364(3) 0.4727(2) 0.20125(18) 0.0285(5) Uani 1 1 d . . . . .
H12 H 0.375327 0.508948 0.154794 0.034 Uiso 1 1 calc R . . . .
C16 C 0.5027(3) 0.4702(2) 0.35522(19) 0.0297(5) Uani 1 1 d . . . . .
H16 H 0.487564 0.504807 0.415371 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5503(3) 0.3677(2) 0.18065(18) 0.0300(6) Uani 1 1 d . . . . .
H13 H 0.566313 0.333363 0.120155 0.036 Uiso 1 1 calc R . . . .
C23 C 0.0191(3) 0.7697(2) 0.5973(2) 0.0317(6) Uani 1 1 d . . . . .
H23 H -0.030691 0.841535 0.626438 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0066(3) 0.6669(2) 0.66149(19) 0.0326(6) Uani 1 1 d . . . . .
C32 C 0.7023(3) 0.6601(2) 0.16966(19) 0.0311(6) Uani 1 1 d . . . . .
H32 H 0.633519 0.630088 0.162634 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3763(3) 0.8031(2) 0.07740(19) 0.0323(6) Uani 1 1 d . . . . .
H6A H 0.300191 0.766657 0.089132 0.039 Uiso 1 1 calc R . . . .
H6B H 0.475331 0.741923 0.062257 0.039 Uiso 1 1 calc R . . . .
C42 C 0.4676(3) 0.9946(2) 0.29780(19) 0.0294(5) Uani 1 1 d . . . . .
H42 H 0.529188 0.978583 0.227996 0.035 Uiso 1 1 calc R . . . .
C2 C 0.2006(3) 0.9531(2) 0.1998(2) 0.0340(6) Uani 1 1 d . . . . .
H2A H 0.187650 0.987896 0.262475 0.041 Uiso 1 1 calc R . . . .
H2B H 0.118371 0.921432 0.216878 0.041 Uiso 1 1 calc R . . . .
C34 C 0.9511(3) 0.6715(2) 0.1111(2) 0.0329(6) Uani 1 1 d . . . . .
C26 C 0.1655(3) 0.5621(2) 0.5117(2) 0.0359(6) Uani 1 1 d . . . . .
H26 H 0.215390 0.489981 0.483014 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3697(3) 0.8992(2) -0.01795(19) 0.0353(6) Uani 1 1 d . . . . .
H5A H 0.451416 0.930921 -0.033119 0.042 Uiso 1 1 calc R . . . .
H5B H 0.384410 0.865419 -0.081650 0.042 Uiso 1 1 calc R . . . .
C35 C 0.9082(3) 0.7395(2) 0.1910(2) 0.0349(6) Uani 1 1 d . . . . .
H35 H 0.978788 0.766311 0.199800 0.042 Uiso 1 1 calc R . . . .
C21 C 0.1786(3) 0.6653(2) 0.44631(19) 0.0287(5) Uani 1 1 d . . . . .
C25 C 0.0815(3) 0.5632(2) 0.6170(2) 0.0378(6) Uani 1 1 d . . . . .
H25 H 0.074755 0.491787 0.659805 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1929(3) 1.0478(2) 0.1035(2) 0.0417(7) Uani 1 1 d . . . . .
H3A H 0.093052 1.107961 0.118427 0.050 Uiso 1 1 calc R . . . .
H3B H 0.267318 1.085911 0.091891 0.050 Uiso 1 1 calc R . . . .
C17 C 0.7608(3) 0.1955(2) 0.2287(2) 0.0374(6) Uani 1 1 d . . . . .
H17A H 0.720549 0.132971 0.269784 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.844842 0.190458 0.251487 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.794593 0.187248 0.152684 0.056 Uiso 1 1 calc GR . . . .
C27 C -0.0864(3) 0.6673(2) 0.7765(2) 0.0438(7) Uani 1 1 d . . . . .
H27A H -0.022762 0.651894 0.822119 0.066 Uiso 1 1 calc GR . . . .
H27B H -0.133038 0.606658 0.795869 0.066 Uiso 1 1 calc GR . . . .
H27C H -0.163764 0.743719 0.786079 0.066 Uiso 1 1 calc GR . . . .
C4 C 0.2225(3) 0.9971(2) 0.0032(2) 0.0450(7) Uani 1 1 d . . . . .
H4A H 0.141522 0.967138 0.011596 0.054 Uiso 1 1 calc R . . . .
H4B H 0.223703 1.059211 -0.058305 0.054 Uiso 1 1 calc R . . . .
C37 C 1.1069(3) 0.6397(3) 0.0373(2) 0.0445(7) Uani 1 1 d . . . . .
H37A H 1.154438 0.694256 0.038273 0.067 Uiso 1 1 calc GR . . . .
H37B H 1.103697 0.643845 -0.035244 0.067 Uiso 1 1 calc GR . . . .
H37C H 1.164177 0.560122 0.060860 0.067 Uiso 1 1 calc GR . . . .
O1 O 0.1721(9) 0.6847(7) 0.2521(6) 0.0392(17) Uani 0.23 1 d D . P A 1
P1A P 0.279(2) 0.6678(16) 0.3093(15) 0.0392(17) Uani 0.23 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 N1 1.7194(19) . ?
P2 C31 1.830(2) . ?
P2 C41 1.842(2) . ?
P1 N1 1.737(4) . ?
P1 C11 1.846(4) . ?
P1 C21 1.836(5) . ?
N1 C1 1.493(3) . ?
N1 P1A 1.619(18) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(3) . ?
C15 C16 1.380(3) . ?
C44 C45 1.392(3) . ?
C44 C43 1.389(3) . ?
C44 C47 1.507(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(3) . ?
C46 H46 0.9500 . ?
C46 C41 1.393(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.395(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(3) . ?
C1 H1 1.0000 . ?
C1 C6 1.532(3) . ?
C1 C2 1.521(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.398(3) . ?
C11 P1A 1.781(19) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(4) . ?
C33 C34 1.390(4) . ?
C14 C13 1.394(3) . ?
C14 C17 1.505(3) . ?
C41 C42 1.397(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C22 C21 1.394(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 C25 1.387(4) . ?
C24 C27 1.508(4) . ?
C32 H32 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.534(3) . ?
C42 H42 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(4) . ?
C34 C35 1.382(4) . ?
C34 C37 1.504(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.399(3) . ?
C26 C25 1.379(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.510(4) . ?
C35 H35 0.9500 . ?
C21 P1A 1.77(2) . ?
C25 H25 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 P1A 1.466(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P2 C31 102.98(10) . . ?
N1 P2 C41 104.29(10) . . ?
C31 P2 C41 101.82(10) . . ?
N1 P1 C11 103.0(2) . . ?
N1 P1 C21 102.6(2) . . ?
C21 P1 C11 102.5(2) . . ?
P2 N1 P1 122.10(16) . . ?
C1 N1 P2 121.46(15) . . ?
C1 N1 P1 116.39(18) . . ?
C1 N1 P1A 122.7(6) . . ?
P1A N1 P2 115.8(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C45 C44 C47 121.9(2) . . ?
C43 C44 C45 117.4(2) . . ?
C43 C44 C47 120.7(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C41 121.6(2) . . ?
C41 C46 H46 119.2 . . ?
C36 C31 P2 121.46(18) . . ?
C32 C31 P2 120.51(18) . . ?
C32 C31 C36 117.4(2) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.7(2) . . ?
C42 C43 H43 119.2 . . ?
N1 C1 H1 106.8 . . ?
N1 C1 C6 113.45(18) . . ?
N1 C1 C2 111.87(19) . . ?
C6 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
C2 C1 C6 110.8(2) . . ?
C12 C11 P1 116.1(2) . . ?
C12 C11 C16 117.8(2) . . ?
C12 C11 P1A 122.1(5) . . ?
C16 C11 P1 125.9(2) . . ?
C16 C11 P1A 119.7(5) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C17 120.8(2) . . ?
C13 C14 C17 121.3(2) . . ?
C46 C41 P2 116.74(17) . . ?
C46 C41 C42 117.1(2) . . ?
C42 C41 P2 126.17(18) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36 119.5 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.4 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C27 121.2(2) . . ?
C25 C24 C23 118.2(2) . . ?
C25 C24 C27 120.6(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C1 C6 C5 110.18(19) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.2(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C33 C34 C37 120.8(2) . . ?
C35 C34 C33 117.9(2) . . ?
C35 C34 C37 121.3(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C21 121.2(2) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 C6 111.5(2) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C22 C21 P1 119.8(2) . . ?
C22 C21 C26 117.6(2) . . ?
C22 C21 P1A 120.0(6) . . ?
C26 C21 P1 121.7(2) . . ?
C26 C21 P1A 122.3(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(2) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C4 C3 110.8(2) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 P1A C11 111.0(10) . . ?
N1 P1A C21 110.6(10) . . ?
C21 P1A C11 107.9(9) . . ?
O1 P1A N1 115.1(11) . . ?
O1 P1A C11 105.5(10) . . ?
O1 P1A C21 106.3(11) . . ?

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
P2 N1 C1 C6 127.44(19) . . . . ?
P2 N1 C1 C2 -106.3(2) . . . . ?
P2 N1 P1A C11 -65.8(10) . . . . ?
P2 N1 P1A C21 53.9(10) . . . . ?
P2 N1 P1A O1 174.4(9) . . . . ?
P2 C31 C36 C35 172.17(18) . . . . ?
P2 C31 C32 C33 -173.51(19) . . . . ?
P2 C41 C42 C43 177.69(18) . . . . ?
P1 N1 C1 C6 -50.0(3) . . . . ?
P1 N1 C1 C2 76.2(3) . . . . ?
P1 C11 C12 C13 176.5(2) . . . . ?
P1 C11 C16 C15 -176.1(2) . . . . ?
N1 P2 C31 C36 150.13(19) . . . . ?
N1 P2 C31 C32 -39.1(2) . . . . ?
N1 P2 C41 C46 104.67(19) . . . . ?
N1 P2 C41 C42 -74.6(2) . . . . ?
N1 P1 C11 C12 -109.5(2) . . . . ?
N1 P1 C11 C16 66.4(3) . . . . ?
N1 P1 C21 C22 49.4(3) . . . . ?
N1 P1 C21 C26 -141.9(2) . . . . ?
N1 C1 C6 C5 -176.8(2) . . . . ?
N1 C1 C2 C3 176.5(2) . . . . ?
C15 C14 C13 C12 -0.9(3) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C44 C43 C42 C41 1.0(4) . . . . ?
C45 C44 C43 C42 -0.1(4) . . . . ?
C45 C46 C41 P2 -178.01(18) . . . . ?
C45 C46 C41 C42 1.3(3) . . . . ?
C46 C41 C42 C43 -1.6(3) . . . . ?
C31 P2 N1 P1 120.0(2) . . . . ?
C31 P2 N1 C1 -57.24(18) . . . . ?
C31 P2 N1 P1A 119.3(8) . . . . ?
C31 P2 C41 C46 -148.47(18) . . . . ?
C31 P2 C41 C42 32.3(2) . . . . ?
C31 C36 C35 C34 0.4(4) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C1 N1 P1A C11 110.7(7) . . . . ?
C1 N1 P1A C21 -129.6(6) . . . . ?
C1 N1 P1A O1 -9.1(17) . . . . ?
C1 C6 C5 C4 -57.0(3) . . . . ?
C1 C2 C3 C4 55.2(3) . . . . ?
C11 P1 N1 P2 -59.4(3) . . . . ?
C11 P1 N1 C1 118.0(2) . . . . ?
C11 P1 C21 C22 156.0(2) . . . . ?
C11 P1 C21 C26 -35.4(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C41 P2 N1 P1 -134.0(2) . . . . ?
C41 P2 N1 C1 48.75(19) . . . . ?
C41 P2 N1 P1A -134.7(8) . . . . ?
C41 P2 C31 C36 42.3(2) . . . . ?
C41 P2 C31 C32 -147.00(19) . . . . ?
C36 C31 C32 C33 -2.4(3) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C22 C23 C24 C27 -179.1(2) . . . . ?
C22 C21 P1A N1 38.5(10) . . . . ?
C22 C21 P1A C11 160.1(5) . . . . ?
C22 C21 P1A O1 -87.1(10) . . . . ?
C47 C44 C45 C46 -179.2(2) . . . . ?
C47 C44 C43 C42 178.9(2) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C12 C11 P1A N1 -100.7(8) . . . . ?
C12 C11 P1A C21 137.9(5) . . . . ?
C12 C11 P1A O1 24.6(14) . . . . ?
C16 C15 C14 C13 0.8(3) . . . . ?
C16 C15 C14 C17 -177.3(2) . . . . ?
C16 C11 C12 C13 0.3(3) . . . . ?
C16 C11 P1A N1 71.9(11) . . . . ?
C16 C11 P1A C21 -49.5(9) . . . . ?
C16 C11 P1A O1 -162.8(7) . . . . ?
C23 C22 C21 P1 169.7(2) . . . . ?
C23 C22 C21 C26 0.6(4) . . . . ?
C23 C22 C21 P1A 177.4(6) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C32 C33 C34 C37 179.2(2) . . . . ?
C6 C1 C2 C3 -55.8(3) . . . . ?
C6 C5 C4 C3 56.5(3) . . . . ?
C2 C1 C6 C5 56.4(3) . . . . ?
C2 C3 C4 C5 -55.3(3) . . . . ?
C34 C33 C32 C31 2.1(4) . . . . ?
C26 C21 P1A N1 -144.8(6) . . . . ?
C26 C21 P1A C11 -23.2(10) . . . . ?
C26 C21 P1A O1 89.6(10) . . . . ?
C21 P1 N1 P2 46.8(3) . . . . ?
C21 P1 N1 C1 -135.77(19) . . . . ?
C21 P1 C11 C12 144.3(2) . . . . ?
C21 P1 C11 C16 -39.9(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C21 C26 C25 C24 0.3(4) . . . . ?
C25 C26 C21 P1 -169.3(2) . . . . ?
C25 C26 C21 C22 -0.4(4) . . . . ?
C25 C26 C21 P1A -177.2(6) . . . . ?
C17 C14 C13 C12 177.2(2) . . . . ?
C27 C24 C25 C26 179.3(3) . . . . ?
C37 C34 C35 C36 179.6(2) . . . . ?
P1A N1 C1 C6 -48.8(9) . . . . ?
P1A N1 C1 C2 77.4(9) . . . . ?
P1A C11 C12 C13 173.0(7) . . . . ?
P1A C11 C16 C15 -173.2(7) . . . . ?

_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_cu_v1_21dtk4b_0m
_database_code_depnum_ccdc_archive 'CCDC 2115310'
loop_
_audit_author_name
_audit_author_address
'Dumisani Vincent Kama'
;University Of The Free State
South Africa
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_cu_v1_21dtk4b_0m    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full data set was collected, however weak high angled reflection
were dominated by noise and not included in the calculation.
Distructive interferences from extreme solvent disorder should not be excluded.
;
_vrf_PLAT375_cu_v1_21dtk4b_0m    
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....         O3 Check  
RESPONSE: See Alert_3_A response
;
# end Validation Reply Form
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C34 H38 N O P2), 2(C34 H39 N O P2), 4(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C140 H171 N4 O8.50 P8'
_chemical_formula_weight         2293.56
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.2152(17)
_cell_length_b                   13.6914(19)
_cell_length_c                   20.191(3)
_cell_angle_alpha                101.985(6)
_cell_angle_beta                 93.252(6)
_cell_angle_gamma                101.736(6)
_cell_volume                     3216.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.7666.
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    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1227
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34655
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        57.043
_diffrn_reflns_theta_max         57.043
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7220
_reflns_number_total             8577
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.055
_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)+(0.0808P)²+2.9908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1550
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C98A-O5B
 1.5 with sigma of 0.02
 C99B-O4A
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C99A) = Uanis(O4B)
Uanis(C98A) = Uanis(O5B)
4. Rigid body (RIGU) restrains
 O5A, C98B, C98A, O5B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C99A, O4B, O4A, C99B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O5B)=Sof(H5B)=Sof(C98A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(1)
 Sof(O5A)=Sof(H5A)=Sof(C98B)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1)
 Fixed Sof: O4A(0.75) H4AA(0.75) C99B(0.75) H99A(0.75) H99B(0.75) H99C(0.75)
 O3(0.25) H3C(0.25) H3D(0.25) O4B(0.25) H4BA(0.25) C99A(0.25) H99D(0.25)
 H99E(0.25) H99F(0.25)
6.a Free rotating group:
 O3(H3C,H3D)
6.b Ternary CH refined with riding coordinates:
 C91(H91), C1(H1)
6.c Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C96(H96A,H96B), C93(H93A,H93B), C95(H95A,H95B), C2(H2A,H2B),
 C94(H94A,H94B), C6(H6A,H6B), C3(H3A,H3B), C4(H4A,H4B)
6.d Aromatic/amide H refined with riding coordinates:
 C53(H53), C36(H36), C52(H52), C35(H35), C56(H56), C42(H42), C76(H76),
 C82(H82), C43(H43), C00W(H00W), C55(H55), C62(H62), C22(H22), C33(H33),
 C86(H86), C12(H12), C72(H72), C32(H32), C46(H46), C85(H85), C75(H75), C66(H66),
  C45(H45), C16(H16), C65(H65), C63(H63), C83(H83), C23(H23), C13(H13),
 C15(H15), C25(H25), C73(H73)
6.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C47(H47A,H47B,H47C), C37(H37A,H37B,H37C), C26(H26A,H26B,
 H26C), C77(H77A,H77B,H77C), C67(H67A,H67B,H67C), C87(H87A,H87B,H87C), C17(H17A,
 H17B,H17C), C98B(H98A,H98B,H98C), C99B(H99A,H99B,H99C), C98A(H98D,H98E,H98F),
 C99A(H99D,H99E,H99F)
6.f Idealised tetrahedral OH refined as rotating group:
 O5A(H5A), O4A(H4AA), O5B(H5B), O4B(H4BA)
;
_atom_sites_solution_hydrogens   mixed
_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
P2 P 0.22015(6) 0.66273(6) 0.46991(4) 0.0336(2) Uani 1 1 d . . . . .
P3 P 0.31593(6) 0.76208(6) 0.10878(4) 0.0333(2) Uani 1 1 d . . . . .
P4 P 0.39191(6) 0.61568(6) 0.00706(4) 0.0329(2) Uani 1 1 d . . . . .
P1 P 0.25013(6) 0.67566(6) 0.61590(4) 0.0376(2) Uani 1 1 d . . . . .
O2 O 0.25165(18) 0.84427(16) 0.11879(10) 0.0417(5) Uani 1 1 d . . . . .
O1 O 0.33543(19) 0.71518(18) 0.67534(11) 0.0499(6) Uani 1 1 d . . . . .
N1 N 0.33323(19) 0.72146(17) 0.02665(11) 0.0308(5) Uani 1 1 d . . . . .
N0AA N 0.2924(2) 0.72109(19) 0.54835(12) 0.0356(6) Uani 1 1 d . . . . .
C31 C 0.1807(2) 0.7698(2) 0.44064(14) 0.0327(7) Uani 1 1 d . . . . .
C54 C 0.1101(2) 0.5018(2) 0.19060(15) 0.0344(7) Uani 1 1 d . . . . .
C51 C 0.2450(2) 0.6524(2) 0.13747(14) 0.0334(7) Uani 1 1 d . . . . .
C41 C 0.3289(2) 0.6327(2) 0.41494(14) 0.0345(7) Uani 1 1 d . . . . .
C91 C 0.3088(2) 0.7792(2) -0.02592(14) 0.0316(6) Uani 1 1 d . . . . .
H91 H 0.343246 0.750562 -0.067299 0.038 Uiso 1 1 calc R . . . .
C53 C 0.2066(3) 0.5643(2) 0.22773(15) 0.0360(7) Uani 1 1 d . . . . .
H53 H 0.227874 0.555396 0.271712 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1703(2) 0.7713(2) 0.37181(15) 0.0343(7) Uani 1 1 d . . . . .
H36 H 0.191302 0.719046 0.339517 0.041 Uiso 1 1 calc R . . . .
C52 C 0.2726(2) 0.6393(2) 0.20220(14) 0.0348(7) Uani 1 1 d . . . . .
H52 H 0.337623 0.682334 0.229171 0.042 Uiso 1 1 calc R . . . .
C81 C 0.5180(2) 0.6623(2) -0.03099(14) 0.0333(7) Uani 1 1 d . . . . .
C35 C 0.1300(2) 0.8480(2) 0.34964(15) 0.0365(7) Uani 1 1 d . . . . .
H35 H 0.123680 0.847233 0.302408 0.044 Uiso 1 1 calc R . . . .
C56 C 0.1493(3) 0.5875(2) 0.09889(15) 0.0381(7) Uani 1 1 d . . . . .
H56 H 0.129703 0.594272 0.054096 0.046 Uiso 1 1 calc R . . . .
C42 C 0.4042(2) 0.7030(2) 0.38848(14) 0.0368(7) Uani 1 1 d . . . . .
H42 H 0.402622 0.773511 0.400022 0.044 Uiso 1 1 calc R . . . .
C71 C 0.2989(2) 0.5295(2) -0.06449(15) 0.0341(7) Uani 1 1 d . . . . .
C11 C 0.1178(3) 0.7084(2) 0.63559(15) 0.0391(7) Uani 1 1 d . . . . .
C92 C 0.1826(2) 0.7597(2) -0.04717(15) 0.0354(7) Uani 1 1 d . . . . .
H92A H 0.150661 0.685047 -0.060434 0.042 Uiso 1 1 calc R . . . .
H92B H 0.144582 0.789106 -0.008328 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2242(3) 0.5386(2) 0.59020(15) 0.0380(7) Uani 1 1 d . . . . .
C61 C 0.4530(2) 0.8062(2) 0.15633(14) 0.0333(7) Uani 1 1 d . . . . .
C96 C 0.3607(3) 0.8939(2) -0.00685(16) 0.0373(7) Uani 1 1 d . . . . .
H96A H 0.326776 0.926938 0.032771 0.045 Uiso 1 1 calc R . . . .
H96B H 0.442566 0.905343 0.005851 0.045 Uiso 1 1 calc R . . . .
C76 C 0.2862(3) 0.5443(2) -0.13077(15) 0.0373(7) Uani 1 1 d . . . . .
H76 H 0.329813 0.603281 -0.141987 0.045 Uiso 1 1 calc R . . . .
C82 C 0.5575(3) 0.6016(2) -0.08460(15) 0.0395(7) Uani 1 1 d . . . . .
H82 H 0.511406 0.537479 -0.107458 0.047 Uiso 1 1 calc R . . . .
C93 C 0.1625(3) 0.8082(2) -0.10685(16) 0.0410(7) Uani 1 1 d . . . . .
H93A H 0.195193 0.774416 -0.146759 0.049 Uiso 1 1 calc R . . . .
H93B H 0.080593 0.797393 -0.119107 0.049 Uiso 1 1 calc R . . . .
C1 C 0.3878(2) 0.8128(2) 0.55711(15) 0.0382(7) Uani 1 1 d . . . . .
H1 H 0.386033 0.835475 0.513135 0.046 Uiso 1 1 calc R . . . .
C43 C 0.4810(3) 0.6708(3) 0.34571(15) 0.0407(8) Uani 1 1 d . . . . .
H43 H 0.531716 0.719885 0.328761 0.049 Uiso 1 1 calc R . . . .
C00W C 0.1307(3) 0.4751(3) 0.60709(16) 0.0438(8) Uani 1 1 d . . . . .
H00W H 0.071629 0.503549 0.626061 0.053 Uiso 1 1 calc R . . . .
C55 C 0.0829(3) 0.5137(2) 0.12535(15) 0.0378(7) Uani 1 1 d . . . . .
H55 H 0.017797 0.470376 0.098612 0.045 Uiso 1 1 calc R . . . .
C62 C 0.4933(3) 0.9115(2) 0.17865(14) 0.0381(7) Uani 1 1 d . . . . .
H62 H 0.446689 0.956935 0.171710 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3097(3) 0.4940(3) 0.56235(15) 0.0425(8) Uani 1 1 d . . . . .
H22 H 0.374336 0.536101 0.550770 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1080(3) 0.9232(2) 0.46373(16) 0.0413(8) Uani 1 1 d . . . . .
H33 H 0.087485 0.975703 0.496019 0.050 Uiso 1 1 calc R . . . .
C86 C 0.5894(2) 0.7564(2) 0.00109(15) 0.0373(7) Uani 1 1 d . . . . .
H86 H 0.565359 0.799557 0.037966 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1130(3) 0.7708(2) 0.69848(16) 0.0406(8) Uani 1 1 d . . . . .
H12 H 0.179236 0.796424 0.729368 0.049 Uiso 1 1 calc R . . . .
C34 C 0.0986(2) 0.9257(2) 0.39517(16) 0.0375(7) Uani 1 1 d . . . . .
C95 C 0.3399(3) 0.9408(2) -0.06717(16) 0.0399(7) Uani 1 1 d . . . . .
H95A H 0.378364 0.910701 -0.105610 0.048 Uiso 1 1 calc R . . . .
H95B H 0.372196 1.015398 -0.054454 0.048 Uiso 1 1 calc R . . . .
C44 C 0.4854(3) 0.5677(3) 0.32705(15) 0.0440(8) Uani 1 1 d . . . . .
C72 C 0.2359(3) 0.4410(2) -0.05067(16) 0.0417(8) Uani 1 1 d . . . . .
H72 H 0.244479 0.428470 -0.006327 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1464(3) 0.8462(2) 0.48611(15) 0.0375(7) Uani 1 1 d . . . . .
H32 H 0.149363 0.845430 0.533116 0.045 Uiso 1 1 calc R . . . .
C46 C 0.3344(3) 0.5302(2) 0.39634(15) 0.0402(7) Uani 1 1 d . . . . .
H46 H 0.283934 0.480801 0.413135 0.048 Uiso 1 1 calc R . . . .
C85 C 0.6937(3) 0.7875(2) -0.01986(17) 0.0429(8) Uani 1 1 d . . . . .
H85 H 0.740059 0.851629 0.002751 0.052 Uiso 1 1 calc R . . . .
C84 C 0.7325(3) 0.7265(3) -0.07358(17) 0.0458(8) Uani 1 1 d . . . . .
C75 C 0.2108(3) 0.4736(3) -0.18002(15) 0.0417(8) Uani 1 1 d . . . . .
H75 H 0.202483 0.485533 -0.224533 0.050 Uiso 1 1 calc R . . . .
C64 C 0.6722(3) 0.8865(3) 0.22226(15) 0.0429(8) Uani 1 1 d . . . . .
C66 C 0.5241(3) 0.7413(2) 0.16719(15) 0.0384(7) Uani 1 1 d . . . . .
H66 H 0.498218 0.669284 0.152063 0.046 Uiso 1 1 calc R . . . .
C45 C 0.4118(3) 0.4987(3) 0.35386(16) 0.0459(8) Uani 1 1 d . . . . .
H45 H 0.414465 0.428338 0.342940 0.055 Uiso 1 1 calc R . . . .
C16 C 0.0192(3) 0.6729(3) 0.59103(17) 0.0451(8) Uani 1 1 d . . . . .
H16 H 0.020379 0.631413 0.547179 0.054 Uiso 1 1 calc R . . . .
C65 C 0.6316(3) 0.7810(2) 0.19971(15) 0.0424(8) Uani 1 1 d . . . . .
H65 H 0.678454 0.735857 0.206809 0.051 Uiso 1 1 calc R . . . .
C2 C 0.3771(3) 0.9047(3) 0.61223(16) 0.0484(8) Uani 1 1 d . . . . .
H2A H 0.381492 0.887413 0.657408 0.058 Uiso 1 1 calc R . . . .
H2B H 0.303235 0.921755 0.604048 0.058 Uiso 1 1 calc R . . . .
C63 C 0.6015(3) 0.9501(3) 0.21103(16) 0.0458(8) Uani 1 1 d . . . . .
H63 H 0.627748 1.022132 0.225899 0.055 Uiso 1 1 calc R . . . .
C24 C 0.2084(3) 0.3263(3) 0.56906(16) 0.0443(8) Uani 1 1 d . . . . .
C83 C 0.6627(3) 0.6330(3) -0.10519(17) 0.0443(8) Uani 1 1 d . . . . .
H83 H 0.687609 0.589737 -0.141641 0.053 Uiso 1 1 calc R . . . .
C23 C 0.3011(3) 0.3896(3) 0.55149(16) 0.0458(8) Uani 1 1 d . . . . .
H23 H 0.359299 0.360685 0.531751 0.055 Uiso 1 1 calc R . . . .
C13 C 0.0126(3) 0.7964(3) 0.71701(18) 0.0473(8) Uani 1 1 d . . . . .
H13 H 0.011754 0.840480 0.759955 0.057 Uiso 1 1 calc R . . . .
C74 C 0.1471(3) 0.3858(3) -0.16606(17) 0.0452(8) Uani 1 1 d . . . . .
C15 C -0.0804(3) 0.6979(3) 0.61064(19) 0.0511(9) Uani 1 1 d . . . . .
H15 H -0.146781 0.672650 0.579846 0.061 Uiso 1 1 calc R . . . .
C57 C 0.0356(3) 0.4247(3) 0.22110(17) 0.0457(8) Uani 1 1 d . . . . .
H57A H 0.002140 0.460519 0.259207 0.069 Uiso 1 1 calc GR . . . .
H57B H 0.080407 0.381085 0.237535 0.069 Uiso 1 1 calc GR . . . .
H57C H -0.024112 0.382323 0.186443 0.069 Uiso 1 1 calc GR . . . .
C14 C -0.0859(3) 0.7587(3) 0.67394(19) 0.0501(9) Uani 1 1 d . . . . .
C25 C 0.1234(3) 0.3705(3) 0.59632(16) 0.0466(8) Uani 1 1 d . . . . .
H25 H 0.058834 0.328167 0.607835 0.056 Uiso 1 1 calc R . . . .
C73 C 0.1604(3) 0.3704(3) -0.10072(18) 0.0498(9) Uani 1 1 d . . . . .
H73 H 0.117330 0.310770 -0.089933 0.060 Uiso 1 1 calc R . . . .
C94 C 0.2146(3) 0.9222(2) -0.08969(17) 0.0430(8) Uani 1 1 d . . . . .
H94A H 0.176880 0.957287 -0.052755 0.052 Uiso 1 1 calc R . . . .
H94B H 0.203848 0.950823 -0.130141 0.052 Uiso 1 1 calc R . . . .
C6 C 0.5020(3) 0.7862(3) 0.56727(17) 0.0520(9) Uani 1 1 d . . . . .
H6A H 0.507891 0.728131 0.530141 0.062 Uiso 1 1 calc R . . . .
H6B H 0.508816 0.764626 0.610914 0.062 Uiso 1 1 calc R . . . .
C47 C 0.5676(3) 0.5339(3) 0.27933(17) 0.0568(10) Uani 1 1 d . . . . .
H47A H 0.578407 0.466652 0.284211 0.085 Uiso 1 1 calc GR . . . .
H47B H 0.639698 0.583652 0.290351 0.085 Uiso 1 1 calc GR . . . .
H47C H 0.538169 0.529332 0.232346 0.085 Uiso 1 1 calc GR . . . .
C37 C 0.0570(3) 1.0099(3) 0.37140(18) 0.0526(9) Uani 1 1 d . . . . .
H37A H 0.060992 1.001287 0.322249 0.079 Uiso 1 1 calc GR . . . .
H37B H 0.103935 1.076270 0.395143 0.079 Uiso 1 1 calc GR . . . .
H37C H -0.021059 1.007009 0.381302 0.079 Uiso 1 1 calc GR . . . .
C3 C 0.4715(3) 0.9970(3) 0.61132(19) 0.0651(11) Uani 1 1 d . . . . .
H3A H 0.462965 1.017705 0.567502 0.078 Uiso 1 1 calc R . . . .
H3B H 0.466084 1.055261 0.648359 0.078 Uiso 1 1 calc R . . . .
C26 C 0.2007(4) 0.2121(3) 0.5593(2) 0.0630(10) Uani 1 1 d . . . . .
H26A H 0.145546 0.184003 0.587655 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.274413 0.200082 0.572533 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.177270 0.178527 0.511348 0.095 Uiso 1 1 calc GR . . . .
C77 C 0.0640(3) 0.3090(3) -0.2202(2) 0.0626(11) Uani 1 1 d . . . . .
H77A H 0.002277 0.339958 -0.232332 0.094 Uiso 1 1 calc GR . . . .
H77B H 0.033902 0.248393 -0.202701 0.094 Uiso 1 1 calc GR . . . .
H77C H 0.102002 0.288831 -0.260678 0.094 Uiso 1 1 calc GR . . . .
C5 C 0.5979(3) 0.8779(4) 0.5677(2) 0.0699(13) Uani 1 1 d . . . . .
H5 H 0.596(4) 0.891(3) 0.522(2) 0.084 Uiso 1 1 d R . . . .
C67 C 0.7888(3) 0.9292(3) 0.25834(19) 0.0597(10) Uani 1 1 d . . . . .
H67A H 0.797553 1.002285 0.278440 0.090 Uiso 1 1 calc GR . . . .
H67B H 0.844315 0.920031 0.225701 0.090 Uiso 1 1 calc GR . . . .
H67C H 0.800490 0.893061 0.294361 0.090 Uiso 1 1 calc GR . . . .
C87 C 0.8483(3) 0.7609(3) -0.0944(2) 0.0663(11) Uani 1 1 d . . . . .
H87A H 0.886811 0.825209 -0.063225 0.100 Uiso 1 1 calc GR . . . .
H87B H 0.841680 0.771543 -0.140885 0.100 Uiso 1 1 calc GR . . . .
H87C H 0.891558 0.708412 -0.092699 0.100 Uiso 1 1 calc GR . . . .
C17 C -0.1964(3) 0.7799(3) 0.6962(2) 0.0698(12) Uani 1 1 d . . . . .
H17A H -0.227483 0.731838 0.723718 0.105 Uiso 1 1 calc GR . . . .
H17B H -0.249273 0.771333 0.655931 0.105 Uiso 1 1 calc GR . . . .
H17C H -0.184241 0.850122 0.723226 0.105 Uiso 1 1 calc GR . . . .
C4 C 0.5861(4) 0.9714(4) 0.6205(2) 0.0835(15) Uani 1 1 d . . . . .
H4A H 0.597814 0.958665 0.666553 0.100 Uiso 1 1 calc R . . . .
H4B H 0.645129 1.030941 0.616948 0.100 Uiso 1 1 calc R . . . .
O5A O 0.4118(4) 0.7552(4) -0.19541(19) 0.0843(17) Uani 0.722(7) 1 d . U P A 1
H5A H 0.379387 0.748545 -0.234415 0.126 Uiso 0.722(7) 1 calc GR . P A 1
C98B C 0.5307(10) 0.7945(8) -0.1952(6) 0.059(2) Uani 0.722(7) 1 d . U P A 1
H98A H 0.542619 0.853731 -0.216192 0.089 Uiso 0.722(7) 1 calc GR . P A 1
H98B H 0.564129 0.741095 -0.221139 0.089 Uiso 0.722(7) 1 calc GR . P A 1
H98C H 0.566297 0.815223 -0.148246 0.089 Uiso 0.722(7) 1 calc GR . P A 1
O4A O 0.0950(5) 0.9390(6) 0.1827(2) 0.1210(19) Uani 0.75 1 d D U P B 1
H4AA H 0.159741 0.932007 0.173980 0.181 Uiso 0.75 1 calc GR . P B 1
C99B C 0.0287(6) 0.9452(6) 0.1189(4) 0.0851(19) Uani 0.75 1 d D U P B 1
H99A H -0.006780 0.875977 0.093024 0.128 Uiso 0.75 1 calc GR . P B 1
H99B H 0.079225 0.980159 0.090899 0.128 Uiso 0.75 1 calc GR . P B 1
H99C H -0.029523 0.983583 0.131201 0.128 Uiso 0.75 1 calc GR . P B 1
O3 O 0.2513(10) 1.0113(9) 0.2176(6) 0.070(3) Uani 0.25 1 d . . P . .
H3C H 0.282022 0.969090 0.190378 0.105 Uiso 0.25 1 d G . P . .
H3D H 0.231536 1.050666 0.192538 0.105 Uiso 0.25 1 d G . P . .
O5B O 0.5299(10) 0.8421(8) -0.2370(6) 0.077(4) Uani 0.278(7) 1 d D U P A 2
H5B H 0.461996 0.842196 -0.246435 0.115 Uiso 0.278(7) 1 calc GR . P A 2
C98A C 0.538(4) 0.771(3) -0.1917(19) 0.077(4) Uani 0.278(7) 1 d D U P A 2
H98D H 0.518091 0.700669 -0.218419 0.115 Uiso 0.278(7) 1 calc GR . P A 2
H98E H 0.486010 0.780479 -0.156784 0.115 Uiso 0.278(7) 1 calc GR . P A 2
H98F H 0.614942 0.786145 -0.169788 0.115 Uiso 0.278(7) 1 calc GR . P A 2
O4B O 0.0339(11) 1.0076(13) 0.1658(9) 0.101(4) Uani 0.25 1 d . U P C 2
H4BA H 0.100270 1.041877 0.175521 0.152 Uiso 0.25 1 calc GR . P C 2
C99A C 0.0347(17) 0.879(2) 0.1242(13) 0.101(4) Uani 0.25 1 d . U P C 2
H99D H 0.068066 0.878951 0.081186 0.152 Uiso 0.25 1 calc GR . P C 2
H99E H -0.042503 0.838136 0.115069 0.152 Uiso 0.25 1 calc GR . P C 2
H99F H 0.079144 0.849600 0.153598 0.152 Uiso 0.25 1 calc GR . P C 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
P2 N0AA 1.719(2) . ?
P2 C31 1.829(3) . ?
P2 C41 1.835(3) . ?
P3 O2 1.486(2) . ?
P3 N1 1.676(2) . ?
P3 C51 1.797(3) . ?
P3 C61 1.804(3) . ?
P4 N1 1.728(2) . ?
P4 C81 1.819(3) . ?
P4 C71 1.825(3) . ?
P1 O1 1.476(2) . ?
P1 N0AA 1.678(2) . ?
P1 C11 1.807(3) . ?
P1 C21 1.797(3) . ?
N1 C91 1.500(4) . ?
N0AA C1 1.502(4) . ?
C31 C36 1.393(4) . ?
C31 C32 1.391(4) . ?
C54 C53 1.381(4) . ?
C54 C55 1.391(4) . ?
C54 C57 1.504(4) . ?
C51 C52 1.388(4) . ?
C51 C56 1.396(4) . ?
C41 C42 1.402(4) . ?
C41 C46 1.391(4) . ?
C91 H91 1.0000 . ?
C91 C92 1.529(4) . ?
C91 C96 1.528(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.378(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(4) . ?
C52 H52 0.9500 . ?
C81 C82 1.395(4) . ?
C81 C86 1.404(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.387(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(4) . ?
C71 C76 1.399(4) . ?
C71 C72 1.387(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.398(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.523(4) . ?
C21 C00W 1.393(4) . ?
C21 C22 1.400(4) . ?
C61 C62 1.393(4) . ?
C61 C66 1.402(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C95 1.522(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.381(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.519(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.530(5) . ?
C1 C6 1.526(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(5) . ?
C00W H00W 0.9500 . ?
C00W C25 1.386(5) . ?
C55 H55 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(4) . ?
C33 C32 1.382(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C34 C37 1.502(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C94 1.526(4) . ?
C44 C45 1.384(5) . ?
C44 C47 1.505(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(5) . ?
C32 H32 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.386(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.393(5) . ?
C84 C83 1.388(5) . ?
C84 C87 1.509(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.384(5) . ?
C64 C65 1.396(5) . ?
C64 C63 1.387(5) . ?
C64 C67 1.506(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.384(4) . ?
C45 H45 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.386(5) . ?
C65 H65 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.532(5) . ?
C63 H63 0.9500 . ?
C24 C23 1.391(5) . ?
C24 C25 1.389(5) . ?
C24 C26 1.517(5) . ?
C83 H83 0.9500 . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C74 C73 1.384(5) . ?
C74 C77 1.515(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C14 C17 1.511(5) . ?
C25 H25 0.9500 . ?
C73 H73 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.532(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C5 H5 0.98(5) . ?
C5 C4 1.523(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5A H5A 0.8400 . ?
O5A C98B 1.442(13) . ?
C98B H98A 0.9800 . ?
C98B H98B 0.9800 . ?
C98B H98C 0.9800 . ?
O4A H4AA 0.8400 . ?
O4A C99B 1.511(7) . ?
C99B H99A 0.9800 . ?
C99B H99B 0.9800 . ?
C99B H99C 0.9800 . ?
O3 H3C 0.8700 . ?
O3 H3D 0.8709 . ?
O5B H5B 0.8400 . ?
O5B C98A 1.477(17) . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
O4B H4BA 0.8400 . ?
O4B C99A 1.79(3) . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 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
N0AA P2 C31 102.60(13) . . ?
N0AA P2 C41 104.71(13) . . ?
C31 P2 C41 102.43(13) . . ?
O2 P3 N1 111.93(12) . . ?
O2 P3 C51 111.29(13) . . ?
O2 P3 C61 110.84(13) . . ?
N1 P3 C51 107.01(12) . . ?
N1 P3 C61 108.24(12) . . ?
C51 P3 C61 107.33(13) . . ?
N1 P4 C81 103.44(12) . . ?
N1 P4 C71 104.78(12) . . ?
C81 P4 C71 103.88(13) . . ?
O1 P1 N0AA 111.50(13) . . ?
O1 P1 C11 110.91(14) . . ?
O1 P1 C21 111.16(14) . . ?
N0AA P1 C11 109.28(13) . . ?
N0AA P1 C21 106.57(13) . . ?
C21 P1 C11 107.23(15) . . ?
P3 N1 P4 116.32(13) . . ?
C91 N1 P3 121.79(19) . . ?
C91 N1 P4 121.67(18) . . ?
P1 N0AA P2 118.13(14) . . ?
C1 N0AA P2 121.30(18) . . ?
C1 N0AA P1 120.52(19) . . ?
C36 C31 P2 121.6(2) . . ?
C32 C31 P2 120.2(2) . . ?
C32 C31 C36 117.7(3) . . ?
C53 C54 C55 118.3(3) . . ?
C53 C54 C57 120.3(3) . . ?
C55 C54 C57 121.4(3) . . ?
C52 C51 P3 121.1(2) . . ?
C52 C51 C56 118.4(3) . . ?
C56 C51 P3 119.8(2) . . ?
C42 C41 P2 126.0(2) . . ?
C46 C41 P2 116.6(2) . . ?
C46 C41 C42 117.4(3) . . ?
N1 C91 H91 106.3 . . ?
N1 C91 C92 111.7(2) . . ?
N1 C91 C96 114.9(2) . . ?
C92 C91 H91 106.3 . . ?
C96 C91 H91 106.3 . . ?
C96 C91 C92 110.7(2) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 C54 121.3(3) . . ?
C52 C53 H53 119.4 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C82 C81 P4 122.6(2) . . ?
C82 C81 C86 117.1(3) . . ?
C86 C81 P4 119.4(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.5(3) . . ?
C55 C56 H56 119.8 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C76 C71 P4 126.4(2) . . ?
C72 C71 P4 115.6(2) . . ?
C72 C71 C76 117.9(3) . . ?
C12 C11 P1 118.5(2) . . ?
C12 C11 C16 118.1(3) . . ?
C16 C11 P1 123.4(2) . . ?
C91 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
C93 C92 C91 109.9(2) . . ?
C93 C92 H92A 109.7 . . ?
C93 C92 H92B 109.7 . . ?
C00W C21 P1 122.2(2) . . ?
C00W C21 C22 118.4(3) . . ?
C22 C21 P1 118.5(2) . . ?
C62 C61 P3 117.6(2) . . ?
C62 C61 C66 118.5(3) . . ?
C66 C61 P3 123.7(2) . . ?
C91 C96 H96A 109.8 . . ?
C91 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
C95 C96 C91 109.4(2) . . ?
C95 C96 H96A 109.8 . . ?
C95 C96 H96B 109.8 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.5(3) . . ?
C75 C76 H76 119.8 . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.3(3) . . ?
C83 C82 H82 119.4 . . ?
C92 C93 H93A 109.3 . . ?
C92 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 C92 111.5(3) . . ?
C94 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
N0AA C1 H1 106.2 . . ?
N0AA C1 C2 114.4(2) . . ?
N0AA C1 C6 112.2(3) . . ?
C2 C1 H1 106.2 . . ?
C6 C1 H1 106.2 . . ?
C6 C1 C2 111.0(3) . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C21 C00W H00W 119.9 . . ?
C25 C00W C21 120.3(3) . . ?
C25 C00W H00W 119.9 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.5 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(3) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 C81 121.3(3) . . ?
C85 C86 H86 119.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C35 C34 C33 117.4(3) . . ?
C35 C34 C37 121.3(3) . . ?
C33 C34 C37 121.3(3) . . ?
C96 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
C96 C95 C94 111.5(2) . . ?
H95A C95 H95B 108.0 . . ?
C94 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C43 C44 C47 120.6(3) . . ?
C45 C44 C43 117.7(3) . . ?
C45 C44 C47 121.7(3) . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.0(3) . . ?
C73 C72 H72 119.5 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.5(3) . . ?
C45 C46 H46 119.3 . . ?
C86 C85 H85 119.4 . . ?
C86 C85 C84 121.2(3) . . ?
C84 C85 H85 119.4 . . ?
C85 C84 C87 120.2(3) . . ?
C83 C84 C85 117.8(3) . . ?
C83 C84 C87 122.0(3) . . ?
C76 C75 H75 119.2 . . ?
C76 C75 C74 121.6(3) . . ?
C74 C75 H75 119.2 . . ?
C65 C64 C67 120.7(3) . . ?
C63 C64 C65 117.9(3) . . ?
C63 C64 C67 121.4(3) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.7(3) . . ?
C65 C66 H66 119.7 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H65 119.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.8(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(3) . . ?
C64 C63 H63 119.1 . . ?
C23 C24 C26 120.9(3) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 C26 120.9(3) . . ?
C82 C83 C84 121.3(3) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C75 C74 C73 118.1(3) . . ?
C75 C74 C77 121.3(3) . . ?
C73 C74 C77 120.6(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C17 121.1(4) . . ?
C15 C14 C17 121.1(4) . . ?
C00W C25 C24 121.5(3) . . ?
C00W C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C72 C73 H73 119.6 . . ?
C74 C73 C72 120.9(3) . . ?
C74 C73 H73 119.6 . . ?
C93 C94 C95 110.2(3) . . ?
C93 C94 H94A 109.6 . . ?
C93 C94 H94B 109.6 . . ?
C95 C94 H94A 109.6 . . ?
C95 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C1 C6 C5 111.1(3) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 110.9(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C6 C5 H5 108(3) . . ?
C4 C5 C6 110.9(3) . . ?
C4 C5 H5 111(3) . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C4 C5 112.4(3) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C98B O5A H5A 109.5 . . ?
O5A C98B H98A 109.5 . . ?
O5A C98B H98B 109.5 . . ?
O5A C98B H98C 109.5 . . ?
H98A C98B H98B 109.5 . . ?
H98A C98B H98C 109.5 . . ?
H98B C98B H98C 109.5 . . ?
C99B O4A H4AA 109.5 . . ?
O4A C99B H99A 109.5 . . ?
O4A C99B H99B 109.5 . . ?
O4A C99B H99C 109.5 . . ?
H99A C99B H99B 109.5 . . ?
H99A C99B H99C 109.5 . . ?
H99B C99B H99C 109.5 . . ?
H3C O3 H3D 104.4 . . ?
C98A O5B H5B 109.5 . . ?
O5B C98A H98D 109.5 . . ?
O5B C98A H98E 109.5 . . ?
O5B C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C99A O4B H4BA 109.5 . . ?
O4B C99A H99D 109.5 . . ?
O4B C99A H99E 109.5 . . ?
O4B C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 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
P2 N0AA C1 C2 127.3(3) . . . . ?
P2 N0AA C1 C6 -105.0(3) . . . . ?
P2 C31 C36 C35 173.7(2) . . . . ?
P2 C31 C32 C33 -174.9(2) . . . . ?
P2 C41 C42 C43 -178.1(2) . . . . ?
P2 C41 C46 C45 178.7(2) . . . . ?
P3 N1 C91 C92 -78.4(3) . . . . ?
P3 N1 C91 C96 48.8(3) . . . . ?
P3 C51 C52 C53 169.7(2) . . . . ?
P3 C51 C56 C55 -168.9(2) . . . . ?
P3 C61 C62 C63 -175.2(2) . . . . ?
P3 C61 C66 C65 175.0(2) . . . . ?
P4 N1 C91 C92 107.2(2) . . . . ?
P4 N1 C91 C96 -125.7(2) . . . . ?
P4 C81 C82 C83 -169.3(2) . . . . ?
P4 C81 C86 C85 170.0(2) . . . . ?
P4 C71 C76 C75 -178.7(2) . . . . ?
P4 C71 C72 C73 178.7(3) . . . . ?
P1 N0AA C1 C2 -50.2(3) . . . . ?
P1 N0AA C1 C6 77.4(3) . . . . ?
P1 C11 C12 C13 -178.4(2) . . . . ?
P1 C11 C16 C15 177.4(2) . . . . ?
P1 C21 C00W C25 -169.2(2) . . . . ?
P1 C21 C22 C23 170.0(2) . . . . ?
O2 P3 N1 P4 -172.52(13) . . . . ?
O2 P3 N1 C91 12.8(2) . . . . ?
O2 P3 C51 C52 -95.8(3) . . . . ?
O2 P3 C51 C56 74.1(3) . . . . ?
O2 P3 C61 C62 -17.6(3) . . . . ?
O2 P3 C61 C66 167.7(2) . . . . ?
O1 P1 N0AA P2 165.71(15) . . . . ?
O1 P1 N0AA C1 -16.7(3) . . . . ?
O1 P1 C11 C12 5.2(3) . . . . ?
O1 P1 C11 C16 -173.8(2) . . . . ?
O1 P1 C21 C00W 101.0(3) . . . . ?
O1 P1 C21 C22 -68.1(3) . . . . ?
N1 P3 C51 C52 141.6(2) . . . . ?
N1 P3 C51 C56 -48.4(3) . . . . ?
N1 P3 C61 C62 105.5(2) . . . . ?
N1 P3 C61 C66 -69.2(3) . . . . ?
N1 P4 C81 C82 -144.2(2) . . . . ?
N1 P4 C81 C86 46.7(3) . . . . ?
N1 P4 C71 C76 69.8(3) . . . . ?
N1 P4 C71 C72 -110.6(2) . . . . ?
N1 C91 C92 C93 -172.7(2) . . . . ?
N1 C91 C96 C95 174.1(2) . . . . ?
N0AA P2 C31 C36 148.7(2) . . . . ?
N0AA P2 C31 C32 -39.4(3) . . . . ?
N0AA P2 C41 C42 -75.0(3) . . . . ?
N0AA P2 C41 C46 107.1(2) . . . . ?
N0AA P1 C11 C12 -118.1(2) . . . . ?
N0AA P1 C11 C16 62.8(3) . . . . ?
N0AA P1 C21 C00W -137.3(3) . . . . ?
N0AA P1 C21 C22 53.5(3) . . . . ?
N0AA C1 C2 C3 -173.8(3) . . . . ?
N0AA C1 C6 C5 173.4(3) . . . . ?
C31 P2 N0AA P1 125.44(16) . . . . ?
C31 P2 N0AA C1 -52.2(2) . . . . ?
C31 P2 C41 C42 31.8(3) . . . . ?
C31 P2 C41 C46 -146.1(2) . . . . ?
C31 C36 C35 C34 0.1(4) . . . . ?
C54 C53 C52 C51 -1.5(5) . . . . ?
C51 P3 N1 P4 -50.35(18) . . . . ?
C51 P3 N1 C91 134.9(2) . . . . ?
C51 P3 C61 C62 -139.4(2) . . . . ?
C51 P3 C61 C66 45.9(3) . . . . ?
C51 C56 C55 C54 -0.4(5) . . . . ?
C41 P2 N0AA P1 -127.89(16) . . . . ?
C41 P2 N0AA C1 54.5(2) . . . . ?
C41 P2 C31 C36 40.3(3) . . . . ?
C41 P2 C31 C32 -147.8(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C41 C46 C45 C44 -1.4(5) . . . . ?
C91 C92 C93 C94 -56.9(3) . . . . ?
C91 C96 C95 C94 57.8(3) . . . . ?
C53 C54 C55 C56 -1.4(4) . . . . ?
C36 C31 C32 C33 -2.7(4) . . . . ?
C36 C35 C34 C33 -0.7(4) . . . . ?
C36 C35 C34 C37 178.8(3) . . . . ?
C52 C51 C56 C55 1.3(4) . . . . ?
C81 P4 N1 P3 -120.84(15) . . . . ?
C81 P4 N1 C91 53.9(2) . . . . ?
C81 P4 C71 C76 -38.4(3) . . . . ?
C81 P4 C71 C72 141.2(2) . . . . ?
C81 C82 C83 C84 -0.5(5) . . . . ?
C81 C86 C85 C84 -0.2(5) . . . . ?
C56 C51 C52 C53 -0.4(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C42 C43 C44 C47 178.6(3) . . . . ?
C71 P4 N1 P3 130.61(15) . . . . ?
C71 P4 N1 C91 -54.7(2) . . . . ?
C71 P4 C81 C82 -35.0(3) . . . . ?
C71 P4 C81 C86 155.9(2) . . . . ?
C71 C76 C75 C74 -1.1(5) . . . . ?
C71 C72 C73 C74 0.9(5) . . . . ?
C11 P1 N0AA P2 -71.3(2) . . . . ?
C11 P1 N0AA C1 106.3(2) . . . . ?
C11 P1 C21 C00W -20.4(3) . . . . ?
C11 P1 C21 C22 170.5(2) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C11 C16 C15 C14 0.5(5) . . . . ?
C92 C91 C96 C95 -58.3(3) . . . . ?
C92 C93 C94 C95 56.2(3) . . . . ?
C21 P1 N0AA P2 44.24(19) . . . . ?
C21 P1 N0AA C1 -138.1(2) . . . . ?
C21 P1 C11 C12 126.7(2) . . . . ?
C21 P1 C11 C16 -52.3(3) . . . . ?
C21 C00W C25 C24 0.4(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C61 P3 N1 P4 65.04(17) . . . . ?
C61 P3 N1 C91 -109.7(2) . . . . ?
C61 P3 C51 C52 25.6(3) . . . . ?
C61 P3 C51 C56 -164.4(2) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C61 C66 C65 C64 -0.3(5) . . . . ?
C96 C91 C92 C93 57.9(3) . . . . ?
C96 C95 C94 C93 -56.8(4) . . . . ?
C76 C71 C72 C73 -1.6(5) . . . . ?
C76 C75 C74 C73 0.3(5) . . . . ?
C76 C75 C74 C77 179.6(3) . . . . ?
C82 C81 C86 C85 0.4(4) . . . . ?
C1 C2 C3 C4 -56.7(4) . . . . ?
C1 C6 C5 C4 54.4(4) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
C00W C21 C22 C23 0.4(4) . . . . ?
C55 C54 C53 C52 2.4(4) . . . . ?
C62 C61 C66 C65 0.4(4) . . . . ?
C22 C21 C00W C25 0.0(4) . . . . ?
C86 C81 C82 C83 0.0(4) . . . . ?
C86 C85 C84 C83 -0.3(5) . . . . ?
C86 C85 C84 C87 -178.4(3) . . . . ?
C12 C11 C16 C15 -1.6(4) . . . . ?
C12 C13 C14 C15 -2.5(5) . . . . ?
C12 C13 C14 C17 175.3(3) . . . . ?
C34 C33 C32 C31 2.1(5) . . . . ?
C72 C71 C76 C75 1.7(4) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C32 C33 C34 C37 -179.9(3) . . . . ?
C46 C41 C42 C43 -0.2(4) . . . . ?
C85 C84 C83 C82 0.6(5) . . . . ?
C75 C74 C73 C72 -0.2(5) . . . . ?
C66 C61 C62 C63 -0.2(4) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
C16 C15 C14 C13 1.6(5) . . . . ?
C16 C15 C14 C17 -176.2(3) . . . . ?
C65 C64 C63 C62 0.2(5) . . . . ?
C2 C1 C6 C5 -57.2(4) . . . . ?
C2 C3 C4 C5 55.5(4) . . . . ?
C63 C64 C65 C66 0.0(5) . . . . ?
C23 C24 C25 C00W -1.1(5) . . . . ?
C57 C54 C53 C52 -176.3(3) . . . . ?
C57 C54 C55 C56 177.2(3) . . . . ?
C25 C24 C23 C22 1.5(5) . . . . ?
C6 C1 C2 C3 57.9(4) . . . . ?
C6 C5 C4 C3 -54.0(5) . . . . ?
C47 C44 C45 C46 -178.3(3) . . . . ?
C26 C24 C23 C22 -178.0(3) . . . . ?
C26 C24 C25 C00W 178.4(3) . . . . ?
C77 C74 C73 C72 -179.5(3) . . . . ?
C67 C64 C65 C66 179.3(3) . . . . ?
C67 C64 C63 C62 -179.1(3) . . . . ?
C87 C84 C83 C82 178.8(3) . . . . ?

_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_Squeezed
_database_code_depnum_ccdc_archive 'CCDC 2115460'
loop_
_audit_author_name
_audit_author_address
'Dumisani Vincent Kama'
;University Of The Free State
South Africa
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Squeezed            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full data set was collected, however, high angled reflections
were too weak to be counted in (dominated by noise). This might also be due 
to the extreme solvent disorder in the lattice causing too much interference.
;
# end Validation Reply Form
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C34 H38 N O P2), 0.5(C34 H39 N O P2)'
_chemical_formula_sum            'C34 H38.50 N O P2'
_chemical_formula_weight         539.10
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.2152(17)
_cell_length_b                   13.6914(19)
_cell_length_c                   20.191(3)
_cell_angle_alpha                101.985(6)
_cell_angle_beta                 93.252(6)
_cell_angle_gamma                101.736(6)
_cell_volume                     3216.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.7666.
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    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34655
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        57.043
_diffrn_reflns_theta_max         57.043
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7220
_reflns_number_total             8577
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00158(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.060
_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)+(0.0693P)²+2.7558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          SQUEEZE
_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:
 C91(H91), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C92(H92A,H92B), C96(H96A,H96B), C93(H93A,H93B), C2(H2A,H2B),
 C94(H94A,H94B), C6(H6A,H6B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C36(H36), C56(H56), C35(H35), C52(H52), C42(H42), C76(H76),
 C82(H82), C43(H43), C12(H12), C53(H53), C62(H62), C16(H16), C33(H33), C86(H86),
  C26(H26), C72(H72), C32(H32), C46(H46), C85(H85), C75(H75), C66(H66),
 C45(H45), C22(H22), C65(H65), C63(H63), C83(H83), C15(H15), C25(H25), C23(H23),
  C13(H13), C73(H73)
2.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C47(H47A,H47B,H47C), C37(H37A,H37B,H37C), C17(H17A,H17B,
 H17C), C77(H77A,H77B,H77C), C67(H67A,H67B,H67C), C87(H87A,H87B,H87C), C27(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_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
P2 P 0.22012(6) 0.66273(6) 0.46992(3) 0.0341(2) Uani 1 1 d . . . . .
P3 P 0.31594(6) 0.76208(5) 0.10878(3) 0.0337(2) Uani 1 1 d . . . . .
P4 P 0.39191(6) 0.61567(5) 0.00707(3) 0.0335(2) Uani 1 1 d . . . . .
P1 P 0.25010(6) 0.67560(6) 0.61588(4) 0.0381(2) Uani 1 1 d . . . . .
O2 O 0.25173(17) 0.84425(15) 0.11883(10) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.33542(18) 0.71520(17) 0.67538(10) 0.0503(6) Uani 1 1 d . . . . .
N2 N 0.33315(18) 0.72156(17) 0.02668(11) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.29237(19) 0.72116(18) 0.54831(11) 0.0360(6) Uani 1 1 d . . . . .
C31 C 0.1807(2) 0.7697(2) 0.44068(14) 0.0332(6) Uani 1 1 d . . . . .
C54 C 0.1102(2) 0.5016(2) 0.19059(14) 0.0347(7) Uani 1 1 d . . . . .
C51 C 0.2450(2) 0.6525(2) 0.13750(13) 0.0339(6) Uani 1 1 d . . . . .
C41 C 0.3289(2) 0.6329(2) 0.41498(13) 0.0349(7) Uani 1 1 d . . . . .
C91 C 0.3087(2) 0.7791(2) -0.02587(14) 0.0318(6) Uani 1 1 d . . . . .
H91 H 0.343186 0.750414 -0.067211 0.038 Uiso 1 1 calc R . . . .
C55 C 0.2064(2) 0.5641(2) 0.22767(14) 0.0359(7) Uani 1 1 d . . . . .
H55 H 0.227713 0.555242 0.271657 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1703(2) 0.7714(2) 0.37186(14) 0.0347(7) Uani 1 1 d . . . . .
H36 H 0.191108 0.719117 0.339539 0.042 Uiso 1 1 calc R . . . .
C56 C 0.2725(2) 0.6393(2) 0.20220(14) 0.0351(7) Uani 1 1 d . . . . .
H56 H 0.337446 0.682382 0.229225 0.042 Uiso 1 1 calc R . . . .
C81 C 0.5180(2) 0.6623(2) -0.03099(14) 0.0338(6) Uani 1 1 d . . . . .
C35 C 0.1300(2) 0.8480(2) 0.34967(14) 0.0368(7) Uani 1 1 d . . . . .
H35 H 0.123881 0.847190 0.302444 0.044 Uiso 1 1 calc R . . . .
C52 C 0.1492(2) 0.5875(2) 0.09888(14) 0.0382(7) Uani 1 1 d . . . . .
H52 H 0.129555 0.594180 0.054095 0.046 Uiso 1 1 calc R . . . .
C42 C 0.4045(2) 0.7029(2) 0.38850(14) 0.0374(7) Uani 1 1 d . . . . .
H42 H 0.403076 0.773533 0.400097 0.045 Uiso 1 1 calc R . . . .
C71 C 0.2990(2) 0.5296(2) -0.06452(14) 0.0347(7) Uani 1 1 d . . . . .
C21 C 0.1179(2) 0.7084(2) 0.63552(14) 0.0394(7) Uani 1 1 d . . . . .
C97 C 0.1826(2) 0.7595(2) -0.04719(14) 0.0359(7) Uani 1 1 d . . . . .
H97A H 0.150720 0.684927 -0.060561 0.043 Uiso 1 1 calc R . . . .
H97B H 0.144484 0.788836 -0.008346 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2242(2) 0.5386(2) 0.59022(14) 0.0388(7) Uani 1 1 d . . . . .
C61 C 0.4530(2) 0.8061(2) 0.15624(13) 0.0337(6) Uani 1 1 d . . . . .
C92 C 0.3607(2) 0.8939(2) -0.00684(15) 0.0375(7) Uani 1 1 d . . . . .
H92A H 0.326777 0.926982 0.032770 0.045 Uiso 1 1 calc R . . . .
H92B H 0.442541 0.905316 0.005864 0.045 Uiso 1 1 calc R . . . .
C76 C 0.2864(2) 0.5443(2) -0.13070(14) 0.0379(7) Uani 1 1 d . . . . .
H76 H 0.329945 0.603301 -0.141934 0.046 Uiso 1 1 calc R . . . .
C82 C 0.5575(2) 0.6016(2) -0.08461(15) 0.0399(7) Uani 1 1 d . . . . .
H82 H 0.511423 0.537471 -0.107481 0.048 Uiso 1 1 calc R . . . .
C96 C 0.1625(2) 0.8083(2) -0.10682(15) 0.0413(7) Uani 1 1 d . . . . .
H96A H 0.195248 0.774606 -0.146760 0.050 Uiso 1 1 calc R . . . .
H96B H 0.080654 0.797548 -0.119087 0.050 Uiso 1 1 calc R . . . .
C1 C 0.3877(2) 0.8129(2) 0.55714(14) 0.0383(7) Uani 1 1 d . . . . .
H1 H 0.385982 0.835598 0.513180 0.046 Uiso 1 1 calc R . . . .
C43 C 0.4810(2) 0.6709(2) 0.34580(14) 0.0410(7) Uani 1 1 d . . . . .
H43 H 0.531588 0.719950 0.328815 0.049 Uiso 1 1 calc R . . . .
C12 C 0.1306(3) 0.4751(2) 0.60701(15) 0.0442(8) Uani 1 1 d . . . . .
H12 H 0.071475 0.503553 0.625814 0.053 Uiso 1 1 calc R . . . .
C53 C 0.0830(2) 0.5136(2) 0.12534(14) 0.0383(7) Uani 1 1 d . . . . .
H53 H 0.017922 0.470304 0.098605 0.046 Uiso 1 1 calc R . . . .
C62 C 0.4934(3) 0.9115(2) 0.17868(13) 0.0384(7) Uani 1 1 d . . . . .
H62 H 0.446689 0.956927 0.171829 0.046 Uiso 1 1 calc R . . . .
C16 C 0.3096(3) 0.4941(2) 0.56233(15) 0.0430(7) Uani 1 1 d . . . . .
H16 H 0.374145 0.536150 0.550678 0.052 Uiso 1 1 calc R . . . .
C33 C 0.1080(2) 0.9230(2) 0.46370(15) 0.0417(7) Uani 1 1 d . . . . .
H33 H 0.087472 0.975548 0.496016 0.050 Uiso 1 1 calc R . . . .
C86 C 0.5893(2) 0.7564(2) 0.00106(15) 0.0379(7) Uani 1 1 d . . . . .
H86 H 0.565199 0.799562 0.037900 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1131(3) 0.7708(2) 0.69851(15) 0.0413(7) Uani 1 1 d . . . . .
H26 H 0.179259 0.796376 0.729427 0.050 Uiso 1 1 calc R . . . .
C34 C 0.0986(2) 0.9258(2) 0.39520(15) 0.0379(7) Uani 1 1 d . . . . .
C93 C 0.3400(2) 0.9409(2) -0.06720(16) 0.0405(7) Uani 1 1 d . . . . .
H93A H 0.378402 0.910800 -0.105650 0.049 Uiso 1 1 calc R . . . .
H93B H 0.372208 1.015490 -0.054473 0.049 Uiso 1 1 calc R . . . .
C44 C 0.4853(3) 0.5677(3) 0.32712(14) 0.0442(8) Uani 1 1 d . . . . .
C72 C 0.2359(2) 0.4410(2) -0.05065(15) 0.0421(7) Uani 1 1 d . . . . .
H72 H 0.244421 0.428394 -0.006307 0.051 Uiso 1 1 calc R . . . .
C32 C 0.1463(2) 0.8462(2) 0.48605(14) 0.0384(7) Uani 1 1 d . . . . .
H32 H 0.149274 0.845468 0.533060 0.046 Uiso 1 1 calc R . . . .
C46 C 0.3344(3) 0.5302(2) 0.39629(14) 0.0407(7) Uani 1 1 d . . . . .
H46 H 0.283883 0.480673 0.413037 0.049 Uiso 1 1 calc R . . . .
C85 C 0.6936(3) 0.7873(2) -0.01996(16) 0.0434(7) Uani 1 1 d . . . . .
H85 H 0.739971 0.851485 0.002587 0.052 Uiso 1 1 calc R . . . .
C84 C 0.7325(3) 0.7263(2) -0.07353(16) 0.0459(8) Uani 1 1 d . . . . .
C75 C 0.2109(2) 0.4736(2) -0.17996(15) 0.0422(7) Uani 1 1 d . . . . .
H75 H 0.202484 0.485580 -0.224462 0.051 Uiso 1 1 calc R . . . .
C64 C 0.6721(3) 0.8864(2) 0.22225(15) 0.0431(7) Uani 1 1 d . . . . .
C66 C 0.5241(2) 0.7414(2) 0.16720(14) 0.0387(7) Uani 1 1 d . . . . .
H66 H 0.498218 0.669421 0.152166 0.046 Uiso 1 1 calc R . . . .
C45 C 0.4117(3) 0.4987(2) 0.35386(15) 0.0462(8) Uani 1 1 d . . . . .
H45 H 0.414302 0.428383 0.342893 0.055 Uiso 1 1 calc R . . . .
C22 C 0.0191(3) 0.6727(3) 0.59093(16) 0.0457(8) Uani 1 1 d . . . . .
H22 H 0.020297 0.631081 0.547113 0.055 Uiso 1 1 calc R . . . .
C65 C 0.6316(3) 0.7812(2) 0.19969(15) 0.0432(7) Uani 1 1 d . . . . .
H65 H 0.678543 0.736058 0.206716 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3771(3) 0.9046(2) 0.61219(16) 0.0490(8) Uani 1 1 d . . . . .
H2A H 0.381694 0.887345 0.657371 0.059 Uiso 1 1 calc R . . . .
H2B H 0.303228 0.921629 0.604091 0.059 Uiso 1 1 calc R . . . .
C63 C 0.6014(3) 0.9502(2) 0.21097(15) 0.0459(8) Uani 1 1 d . . . . .
H63 H 0.627757 1.022163 0.225753 0.055 Uiso 1 1 calc R . . . .
C14 C 0.2084(3) 0.3263(2) 0.56916(15) 0.0448(8) Uani 1 1 d . . . . .
C83 C 0.6628(3) 0.6331(2) -0.10520(16) 0.0444(8) Uani 1 1 d . . . . .
H83 H 0.687579 0.589956 -0.141741 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3011(3) 0.3895(3) 0.55150(15) 0.0464(8) Uani 1 1 d . . . . .
H15 H 0.359284 0.360579 0.531761 0.056 Uiso 1 1 calc R . . . .
C25 C 0.0126(3) 0.7965(2) 0.71705(17) 0.0477(8) Uani 1 1 d . . . . .
H25 H 0.011856 0.840772 0.759946 0.057 Uiso 1 1 calc R . . . .
C74 C 0.1472(3) 0.3857(2) -0.16606(16) 0.0455(8) Uani 1 1 d . . . . .
C23 C -0.0805(3) 0.6979(3) 0.61061(18) 0.0517(9) Uani 1 1 d . . . . .
H23 H -0.146832 0.672867 0.579796 0.062 Uiso 1 1 calc R . . . .
C57 C 0.0356(3) 0.4248(2) 0.22108(16) 0.0460(8) Uani 1 1 d . . . . .
H57A H -0.000853 0.460677 0.257652 0.069 Uiso 1 1 calc GR . . . .
H57B H 0.080872 0.383349 0.239630 0.069 Uiso 1 1 calc GR . . . .
H57C H -0.021901 0.380204 0.185846 0.069 Uiso 1 1 calc GR . . . .
C24 C -0.0859(3) 0.7587(3) 0.67405(18) 0.0504(8) Uani 1 1 d . . . . .
C13 C 0.1235(3) 0.3705(3) 0.59638(15) 0.0472(8) Uani 1 1 d . . . . .
H13 H 0.058978 0.328228 0.607978 0.057 Uiso 1 1 calc R . . . .
C73 C 0.1605(3) 0.3704(2) -0.10074(17) 0.0501(8) Uani 1 1 d . . . . .
H73 H 0.117369 0.310792 -0.089969 0.060 Uiso 1 1 calc R . . . .
C94 C 0.2146(2) 0.9221(2) -0.08962(16) 0.0435(7) Uani 1 1 d . . . . .
H94A H 0.176927 0.957162 -0.052617 0.052 Uiso 1 1 calc R . . . .
H94B H 0.203706 0.950859 -0.130017 0.052 Uiso 1 1 calc R . . . .
C6 C 0.5021(3) 0.7861(3) 0.56725(16) 0.0525(9) Uani 1 1 d . . . . .
H6A H 0.507865 0.728123 0.530087 0.063 Uiso 1 1 calc R . . . .
H6B H 0.508839 0.764522 0.610872 0.063 Uiso 1 1 calc R . . . .
C47 C 0.5677(3) 0.5337(3) 0.27933(17) 0.0575(9) Uani 1 1 d . . . . .
H47A H 0.577464 0.465914 0.283657 0.086 Uiso 1 1 calc GR . . . .
H47B H 0.640235 0.582789 0.290874 0.086 Uiso 1 1 calc GR . . . .
H47C H 0.538952 0.530286 0.232406 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.0570(3) 1.0098(2) 0.37133(17) 0.0530(8) Uani 1 1 d . . . . .
H37A H 0.059915 1.000520 0.322060 0.079 Uiso 1 1 calc GR . . . .
H37B H 0.104685 1.076179 0.394503 0.079 Uiso 1 1 calc GR . . . .
H37C H -0.020645 1.007653 0.381869 0.079 Uiso 1 1 calc GR . . . .
C3 C 0.4715(3) 0.9969(3) 0.61118(18) 0.0649(11) Uani 1 1 d . . . . .
H3A H 0.462888 1.017534 0.567323 0.078 Uiso 1 1 calc R . . . .
H3B H 0.466005 1.055280 0.648167 0.078 Uiso 1 1 calc R . . . .
C17 C 0.2009(3) 0.2123(3) 0.5593(2) 0.0638(10) Uani 1 1 d . . . . .
H17A H 0.142989 0.183533 0.585901 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.273579 0.200443 0.574749 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.181166 0.179256 0.511020 0.096 Uiso 1 1 calc GR . . . .
C77 C 0.0639(3) 0.3087(3) -0.22008(19) 0.0633(10) Uani 1 1 d . . . . .
H77A H 0.000818 0.338780 -0.231014 0.095 Uiso 1 1 calc GR . . . .
H77B H 0.036011 0.247239 -0.203016 0.095 Uiso 1 1 calc GR . . . .
H77C H 0.101164 0.290300 -0.261147 0.095 Uiso 1 1 calc GR . . . .
C5 C 0.5980(3) 0.8779(4) 0.5678(2) 0.0702(12) Uani 1 1 d . . . . .
H5 H 0.597(3) 0.891(3) 0.522(2) 0.084 Uiso 1 1 d R . . . .
C67 C 0.7888(3) 0.9292(3) 0.25830(18) 0.0597(9) Uani 1 1 d . . . . .
H67A H 0.796851 1.001889 0.279339 0.090 Uiso 1 1 calc GR . . . .
H67B H 0.844196 0.921575 0.225440 0.090 Uiso 1 1 calc GR . . . .
H67C H 0.801179 0.891969 0.293594 0.090 Uiso 1 1 calc GR . . . .
C87 C 0.8483(3) 0.7607(3) -0.0945(2) 0.0667(10) Uani 1 1 d . . . . .
H87A H 0.887153 0.824652 -0.063142 0.100 Uiso 1 1 calc GR . . . .
H87B H 0.841474 0.771875 -0.140852 0.100 Uiso 1 1 calc GR . . . .
H87C H 0.891243 0.707867 -0.093261 0.100 Uiso 1 1 calc GR . . . .
C27 C -0.1964(3) 0.7798(3) 0.6961(2) 0.0703(11) Uani 1 1 d . . . . .
H27A H -0.227845 0.731367 0.723339 0.105 Uiso 1 1 calc GR . . . .
H27B H -0.248919 0.771880 0.655882 0.105 Uiso 1 1 calc GR . . . .
H27C H -0.184112 0.849848 0.723558 0.105 Uiso 1 1 calc GR . . . .
C4 C 0.5862(3) 0.9715(4) 0.6204(2) 0.0841(14) Uani 1 1 d . . . . .
H4A H 0.597991 0.958809 0.666509 0.101 Uiso 1 1 calc R . . . .
H4B H 0.645236 1.030961 0.616811 0.101 Uiso 1 1 calc R . . . .


_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
P2 N1 1.718(2) . ?
P2 C31 1.827(3) . ?
P2 C41 1.834(3) . ?
P3 O2 1.485(2) . ?
P3 N2 1.675(2) . ?
P3 C51 1.796(3) . ?
P3 C61 1.804(3) . ?
P4 N2 1.729(2) . ?
P4 C81 1.819(3) . ?
P4 C71 1.824(3) . ?
P1 O1 1.477(2) . ?
P1 N1 1.679(2) . ?
P1 C21 1.805(3) . ?
P1 C11 1.796(3) . ?
N2 C91 1.497(3) . ?
N1 C1 1.501(4) . ?
C31 C36 1.394(4) . ?
C31 C32 1.392(4) . ?
C54 C55 1.378(4) . ?
C54 C53 1.391(4) . ?
C54 C57 1.503(4) . ?
C51 C56 1.388(4) . ?
C51 C52 1.398(4) . ?
C41 C42 1.403(4) . ?
C41 C46 1.395(4) . ?
C91 H91 1.0000 . ?
C91 C97 1.528(4) . ?
C91 C92 1.529(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(4) . ?
C56 H56 0.9500 . ?
C81 C82 1.394(4) . ?
C81 C86 1.404(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(4) . ?
C71 C76 1.397(4) . ?
C71 C72 1.390(4) . ?
C21 C26 1.389(4) . ?
C21 C22 1.400(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96 1.524(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.399(4) . ?
C61 C62 1.394(4) . ?
C61 C66 1.400(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.523(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.382(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.386(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C94 1.516(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(4) . ?
C1 C6 1.527(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C53 H53 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(4) . ?
C33 C32 1.380(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(4) . ?
C34 C37 1.502(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.526(4) . ?
C44 C45 1.383(5) . ?
C44 C47 1.508(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(4) . ?
C32 H32 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.384(4) . ?
C85 H85 0.9500 . ?
C85 C84 1.391(4) . ?
C84 C83 1.386(5) . ?
C84 C87 1.510(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.384(5) . ?
C64 C65 1.392(4) . ?
C64 C63 1.388(5) . ?
C64 C67 1.506(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.384(4) . ?
C45 H45 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C65 H65 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(4) . ?
C63 H63 0.9500 . ?
C14 C15 1.390(4) . ?
C14 C13 1.389(4) . ?
C14 C17 1.514(5) . ?
C83 H83 0.9500 . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.383(5) . ?
C74 C73 1.384(5) . ?
C74 C77 1.515(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C24 C27 1.509(5) . ?
C13 H13 0.9500 . ?
C73 H73 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.532(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.521(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C5 H5 0.97(4) . ?
C5 C4 1.522(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 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
N1 P2 C31 102.57(12) . . ?
N1 P2 C41 104.67(12) . . ?
C31 P2 C41 102.38(12) . . ?
O2 P3 N2 111.91(11) . . ?
O2 P3 C51 111.27(12) . . ?
O2 P3 C61 110.85(13) . . ?
N2 P3 C51 107.07(12) . . ?
N2 P3 C61 108.21(12) . . ?
C51 P3 C61 107.33(13) . . ?
N2 P4 C81 103.47(12) . . ?
N2 P4 C71 104.78(12) . . ?
C81 P4 C71 103.81(13) . . ?
O1 P1 N1 111.49(12) . . ?
O1 P1 C21 110.88(13) . . ?
O1 P1 C11 111.16(13) . . ?
N1 P1 C21 109.22(12) . . ?
N1 P1 C11 106.63(12) . . ?
C11 P1 C21 107.26(14) . . ?
P3 N2 P4 116.27(13) . . ?
C91 N2 P3 121.89(18) . . ?
C91 N2 P4 121.63(17) . . ?
P1 N1 P2 118.06(13) . . ?
C1 N1 P2 121.39(17) . . ?
C1 N1 P1 120.51(18) . . ?
C36 C31 P2 121.8(2) . . ?
C32 C31 P2 120.3(2) . . ?
C32 C31 C36 117.4(3) . . ?
C55 C54 C53 118.2(3) . . ?
C55 C54 C57 120.4(3) . . ?
C53 C54 C57 121.3(3) . . ?
C56 C51 P3 121.2(2) . . ?
C56 C51 C52 118.3(3) . . ?
C52 C51 P3 119.8(2) . . ?
C42 C41 P2 126.2(2) . . ?
C46 C41 P2 116.6(2) . . ?
C46 C41 C42 117.2(3) . . ?
N2 C91 H91 106.3 . . ?
N2 C91 C97 111.8(2) . . ?
N2 C91 C92 114.9(2) . . ?
C97 C91 H91 106.3 . . ?
C97 C91 C92 110.7(2) . . ?
C92 C91 H91 106.3 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(3) . . ?
C56 C55 H55 119.3 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56 119.7 . . ?
C82 C81 P4 122.7(2) . . ?
C82 C81 C86 117.1(3) . . ?
C86 C81 P4 119.3(2) . . ?
C36 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C76 C71 P4 126.5(2) . . ?
C72 C71 P4 115.6(2) . . ?
C72 C71 C76 118.0(3) . . ?
C26 C21 P1 118.5(2) . . ?
C26 C21 C22 118.1(3) . . ?
C22 C21 P1 123.4(2) . . ?
C91 C97 H97A 109.7 . . ?
C91 C97 H97B 109.7 . . ?
H97A C97 H97B 108.2 . . ?
C96 C97 C91 110.0(2) . . ?
C96 C97 H97A 109.7 . . ?
C96 C97 H97B 109.7 . . ?
C12 C11 P1 122.3(2) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 P1 118.5(2) . . ?
C62 C61 P3 117.6(2) . . ?
C62 C61 C66 118.4(3) . . ?
C66 C61 P3 123.9(2) . . ?
C91 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
H92A C92 H92B 108.2 . . ?
C93 C92 C91 109.5(2) . . ?
C93 C92 H92A 109.8 . . ?
C93 C92 H92B 109.8 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.5(3) . . ?
C75 C76 H76 119.8 . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.3(3) . . ?
C83 C82 H82 119.4 . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C94 C96 C97 111.5(2) . . ?
C94 C96 H96A 109.3 . . ?
C94 C96 H96B 109.3 . . ?
N1 C1 H1 106.2 . . ?
N1 C1 C2 114.5(2) . . ?
N1 C1 C6 112.2(3) . . ?
C2 C1 H1 106.2 . . ?
C2 C1 C6 111.0(3) . . ?
C6 C1 H1 106.2 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C54 C53 H53 119.5 . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 H53 119.5 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(3) . . ?
C81 C86 H86 119.4 . . ?
C85 C86 C81 121.2(3) . . ?
C85 C86 H86 119.4 . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C35 C34 C33 117.3(3) . . ?
C35 C34 C37 121.2(3) . . ?
C33 C34 C37 121.5(3) . . ?
C92 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C92 C93 C94 111.3(2) . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 H93A 109.4 . . ?
C94 C93 H93B 109.4 . . ?
C43 C44 C47 120.6(3) . . ?
C45 C44 C43 117.7(3) . . ?
C45 C44 C47 121.7(3) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.5 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C86 C85 H85 119.3 . . ?
C86 C85 C84 121.3(3) . . ?
C84 C85 H85 119.3 . . ?
C85 C84 C87 120.4(3) . . ?
C83 C84 C85 117.8(3) . . ?
C83 C84 C87 121.8(3) . . ?
C76 C75 H75 119.2 . . ?
C76 C75 C74 121.6(3) . . ?
C74 C75 H75 119.2 . . ?
C65 C64 C67 120.8(3) . . ?
C63 C64 C65 117.9(3) . . ?
C63 C64 C67 121.3(3) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 C61 120.7(3) . . ?
C65 C66 H66 119.6 . . ?
C44 C45 C46 121.3(3) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H65 119.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.8(3) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C62 C63 C64 121.7(3) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C15 C14 C17 120.8(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C17 121.0(3) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 C82 121.3(3) . . ?
C84 C83 H83 119.4 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C75 C74 C77 121.5(3) . . ?
C73 C74 C75 118.0(3) . . ?
C73 C74 C77 120.5(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C27 121.2(3) . . ?
C23 C24 C27 121.0(3) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(3) . . ?
C74 C73 H73 119.5 . . ?
C96 C94 C93 110.3(2) . . ?
C96 C94 H94A 109.6 . . ?
C96 C94 H94B 109.6 . . ?
C93 C94 H94A 109.6 . . ?
C93 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C1 C6 C5 111.1(3) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 110.9(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C6 C5 H5 108(2) . . ?
C4 C5 C6 110.9(3) . . ?
C4 C5 H5 111(2) . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C4 C5 112.4(3) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 N1 C1 C2 127.4(2) . . . . ?
P2 N1 C1 C6 -105.0(3) . . . . ?
P2 C31 C36 C35 173.8(2) . . . . ?
P2 C31 C32 C33 -174.9(2) . . . . ?
P2 C41 C42 C43 -178.0(2) . . . . ?
P2 C41 C46 C45 178.7(2) . . . . ?
P3 N2 C91 C97 -78.4(3) . . . . ?
P3 N2 C91 C92 48.8(3) . . . . ?
P3 C51 C56 C55 169.8(2) . . . . ?
P3 C51 C52 C53 -169.0(2) . . . . ?
P3 C61 C62 C63 -175.2(2) . . . . ?
P3 C61 C66 C65 175.1(2) . . . . ?
P4 N2 C91 C97 107.1(2) . . . . ?
P4 N2 C91 C92 -125.6(2) . . . . ?
P4 C81 C82 C83 -169.4(2) . . . . ?
P4 C81 C86 C85 170.0(2) . . . . ?
P4 C71 C76 C75 -178.6(2) . . . . ?
P4 C71 C72 C73 178.7(2) . . . . ?
P1 N1 C1 C2 -50.2(3) . . . . ?
P1 N1 C1 C6 77.5(3) . . . . ?
P1 C21 C26 C25 -178.4(2) . . . . ?
P1 C21 C22 C23 177.5(2) . . . . ?
P1 C11 C12 C13 -169.1(2) . . . . ?
P1 C11 C16 C15 169.9(2) . . . . ?
O2 P3 N2 P4 -172.56(13) . . . . ?
O2 P3 N2 C91 12.7(2) . . . . ?
O2 P3 C51 C56 -95.7(2) . . . . ?
O2 P3 C51 C52 74.2(2) . . . . ?
O2 P3 C61 C62 -17.5(2) . . . . ?
O2 P3 C61 C66 167.5(2) . . . . ?
O1 P1 N1 P2 165.73(14) . . . . ?
O1 P1 N1 C1 -16.6(3) . . . . ?
O1 P1 C21 C26 5.1(3) . . . . ?
O1 P1 C21 C22 -173.8(2) . . . . ?
O1 P1 C11 C12 101.1(3) . . . . ?
O1 P1 C11 C16 -68.2(2) . . . . ?
N2 P3 C51 C56 141.7(2) . . . . ?
N2 P3 C51 C52 -48.3(3) . . . . ?
N2 P3 C61 C62 105.5(2) . . . . ?
N2 P3 C61 C66 -69.4(3) . . . . ?
N2 P4 C81 C82 -144.2(2) . . . . ?
N2 P4 C81 C86 46.6(2) . . . . ?
N2 P4 C71 C76 69.8(3) . . . . ?
N2 P4 C71 C72 -110.6(2) . . . . ?
N2 C91 C97 C96 -172.8(2) . . . . ?
N2 C91 C92 C93 174.1(2) . . . . ?
N1 P2 C31 C36 148.7(2) . . . . ?
N1 P2 C31 C32 -39.5(2) . . . . ?
N1 P2 C41 C42 -74.9(3) . . . . ?
N1 P2 C41 C46 107.2(2) . . . . ?
N1 P1 C21 C26 -118.1(2) . . . . ?
N1 P1 C21 C22 63.0(3) . . . . ?
N1 P1 C11 C12 -137.2(2) . . . . ?
N1 P1 C11 C16 53.5(2) . . . . ?
N1 C1 C2 C3 -173.7(3) . . . . ?
N1 C1 C6 C5 173.4(3) . . . . ?
C31 P2 N1 P1 125.51(16) . . . . ?
C31 P2 N1 C1 -52.1(2) . . . . ?
C31 P2 C41 C42 31.9(3) . . . . ?
C31 P2 C41 C46 -146.1(2) . . . . ?
C31 C36 C35 C34 0.0(4) . . . . ?
C54 C55 C56 C51 -1.5(4) . . . . ?
C51 P3 N2 P4 -50.38(17) . . . . ?
C51 P3 N2 C91 134.9(2) . . . . ?
C51 P3 C61 C62 -139.2(2) . . . . ?
C51 P3 C61 C66 45.8(3) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C41 P2 N1 P1 -127.91(16) . . . . ?
C41 P2 N1 C1 54.5(2) . . . . ?
C41 P2 C31 C36 40.4(3) . . . . ?
C41 P2 C31 C32 -147.8(2) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C41 C46 C45 C44 -1.3(5) . . . . ?
C91 C97 C96 C94 -56.8(3) . . . . ?
C91 C92 C93 C94 57.8(3) . . . . ?
C55 C54 C53 C52 -1.4(4) . . . . ?
C36 C31 C32 C33 -2.7(4) . . . . ?
C36 C35 C34 C33 -0.7(4) . . . . ?
C36 C35 C34 C37 178.9(3) . . . . ?
C56 C51 C52 C53 1.3(4) . . . . ?
C81 P4 N2 P3 -120.83(15) . . . . ?
C81 P4 N2 C91 53.9(2) . . . . ?
C81 P4 C71 C76 -38.5(3) . . . . ?
C81 P4 C71 C72 141.2(2) . . . . ?
C81 C82 C83 C84 -0.4(5) . . . . ?
C81 C86 C85 C84 -0.2(5) . . . . ?
C52 C51 C56 C55 -0.3(4) . . . . ?
C42 C41 C46 C45 0.5(4) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
C42 C43 C44 C47 178.7(3) . . . . ?
C71 P4 N2 P3 130.69(15) . . . . ?
C71 P4 N2 C91 -54.6(2) . . . . ?
C71 P4 C81 C82 -35.0(3) . . . . ?
C71 P4 C81 C86 155.8(2) . . . . ?
C71 C76 C75 C74 -1.1(4) . . . . ?
C71 C72 C73 C74 0.9(5) . . . . ?
C21 P1 N1 P2 -71.39(19) . . . . ?
C21 P1 N1 C1 106.3(2) . . . . ?
C21 P1 C11 C12 -20.3(3) . . . . ?
C21 P1 C11 C16 170.4(2) . . . . ?
C21 C26 C25 C24 1.6(4) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C97 C91 C92 C93 -58.2(3) . . . . ?
C97 C96 C94 C93 56.3(3) . . . . ?
C11 P1 N1 P2 44.22(19) . . . . ?
C11 P1 N1 C1 -138.1(2) . . . . ?
C11 P1 C21 C26 126.7(2) . . . . ?
C11 P1 C21 C22 -52.2(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C11 C16 C15 C14 -1.1(4) . . . . ?
C61 P3 N2 P4 65.02(17) . . . . ?
C61 P3 N2 C91 -109.7(2) . . . . ?
C61 P3 C51 C56 25.7(3) . . . . ?
C61 P3 C51 C52 -164.3(2) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C61 C66 C65 C64 -0.1(4) . . . . ?
C92 C91 C97 C96 57.7(3) . . . . ?
C92 C93 C94 C96 -56.9(3) . . . . ?
C76 C71 C72 C73 -1.6(4) . . . . ?
C76 C75 C74 C73 0.4(4) . . . . ?
C76 C75 C74 C77 179.6(3) . . . . ?
C82 C81 C86 C85 0.2(4) . . . . ?
C1 C2 C3 C4 -56.8(4) . . . . ?
C1 C6 C5 C4 54.3(4) . . . . ?
C43 C44 C45 C46 1.6(4) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C53 C54 C55 C56 2.3(4) . . . . ?
C62 C61 C66 C65 0.2(4) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C86 C81 C82 C83 0.1(4) . . . . ?
C86 C85 C84 C83 -0.1(5) . . . . ?
C86 C85 C84 C87 -178.5(3) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
C26 C25 C24 C23 -2.8(4) . . . . ?
C26 C25 C24 C27 175.2(3) . . . . ?
C34 C33 C32 C31 2.1(4) . . . . ?
C72 C71 C76 C75 1.7(4) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C32 C33 C34 C37 -179.9(3) . . . . ?
C46 C41 C42 C43 -0.1(4) . . . . ?
C85 C84 C83 C82 0.4(5) . . . . ?
C75 C74 C73 C72 -0.3(5) . . . . ?
C66 C61 C62 C63 0.0(4) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C22 C23 C24 C27 -176.1(3) . . . . ?
C65 C64 C63 C62 0.4(4) . . . . ?
C2 C1 C6 C5 -57.1(3) . . . . ?
C2 C3 C4 C5 55.5(4) . . . . ?
C63 C64 C65 C66 -0.2(4) . . . . ?
C15 C14 C13 C12 -1.1(4) . . . . ?
C57 C54 C55 C56 -176.1(3) . . . . ?
C57 C54 C53 C52 177.0(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C6 C1 C2 C3 58.0(4) . . . . ?
C6 C5 C4 C3 -53.9(4) . . . . ?
C47 C44 C45 C46 -178.3(3) . . . . ?
C17 C14 C15 C16 -178.1(3) . . . . ?
C17 C14 C13 C12 178.5(3) . . . . ?
C77 C74 C73 C72 -179.5(3) . . . . ?
C67 C64 C65 C66 179.3(3) . . . . ?
C67 C64 C63 C62 -179.1(3) . . . . ?
C87 C84 C83 C82 178.8(3) . . . . ?

_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 0.000 0.000 0.000 358.2 82.9 '2 CH3OH + H20'

_olex2_submission_special_instructions 'No special instructions were received'





