# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_AS021B_Cu
_database_code_depnum_ccdc_archive 'CCDC 1981976'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 N2 O P, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C28 H29 N2 O2 P'
_chemical_formula_weight         456.50

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.1724(2)
_cell_length_b                   11.6412(3)
_cell_length_c                   22.2670(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2377.62(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      3.7971
_cell_measurement_theta_max      79.3355

_exptl_crystal_description       pyramidal
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.240
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            50273
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.970
_diffrn_reflns_theta_max         79.580
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5094
_reflns_number_gt                5069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+1.8200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5094
_refine_ls_number_parameters     333
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.61126(7) 0.33341(5) 0.19279(3) 0.01730(14) Uani 1 1 d . . . . .
H1P H 0.745(4) 0.311(3) 0.1987(15) 0.023(8) Uiso 1 1 d . . . . .
O1 O 0.5868(2) 0.45667(16) 0.20440(9) 0.0248(4) Uani 1 1 d . . . . .
N1 N 0.5238(2) 0.23514(19) 0.23351(10) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.5523(3) 0.2756(2) 0.12882(10) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.4342(3) 0.1646(2) 0.19772(12) 0.0221(5) Uani 1 1 d . . . . .
H1 H 0.369731 0.108105 0.213254 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4510(3) 0.1869(2) 0.13934(13) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.400308 0.147375 0.108381 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5183(3) 0.2343(2) 0.29989(12) 0.0204(5) Uani 1 1 d . . . . .
H3 H 0.490897 0.155063 0.313001 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4001(3) 0.3166(3) 0.32198(13) 0.0284(6) Uani 1 1 d . . . . .
H4A H 0.422922 0.394822 0.308662 0.043 Uiso 1 1 calc R U . . .
H4B H 0.395993 0.314551 0.365944 0.043 Uiso 1 1 calc R U . . .
H4C H 0.305564 0.293278 0.305495 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6709(3) 0.2590(2) 0.32319(12) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.7072(3) 0.3635(3) 0.34730(14) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.633548 0.420143 0.352101 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8518(4) 0.3891(3) 0.36525(16) 0.0357(7) Uani 1 1 d . . . . .
H7 H 0.873791 0.462125 0.381954 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9590(4) 0.3096(3) 0.35868(16) 0.0363(8) Uani 1 1 d . . . . .
H8 H 1.055994 0.328221 0.370092 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9280(3) 0.1994(3) 0.33500(13) 0.0274(6) Uani 1 1 d . . . . .
C10 C 1.0375(4) 0.1151(3) 0.32838(15) 0.0344(7) Uani 1 1 d . . . . .
H10 H 1.134592 0.132178 0.340266 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0061(4) 0.0094(3) 0.30514(17) 0.0358(7) Uani 1 1 d . . . . .
H11 H 1.081230 -0.046128 0.300667 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8626(4) -0.0174(3) 0.28783(13) 0.0288(6) Uani 1 1 d . . . . .
H12 H 0.841266 -0.091552 0.272271 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7534(3) 0.0619(2) 0.29312(12) 0.0225(6) Uani 1 1 d . . . . .
H13 H 0.657413 0.042688 0.280644 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7820(3) 0.1728(2) 0.31707(11) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.5912(3) 0.3101(2) 0.06768(12) 0.0198(5) Uani 1 1 d . . . . .
H15 H 0.616812 0.238589 0.045137 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7262(3) 0.3863(3) 0.06792(13) 0.0259(6) Uani 1 1 d . . . . .
H16A H 0.706030 0.456398 0.090850 0.039 Uiso 1 1 calc R U . . .
H16B H 0.751876 0.406733 0.026550 0.039 Uiso 1 1 calc R U . . .
H16C H 0.807518 0.344886 0.086504 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4649(3) 0.3668(2) 0.03454(13) 0.0205(5) Uani 1 1 d . . . . .
C18 C 0.3582(3) 0.4249(2) 0.06504(13) 0.0244(6) Uani 1 1 d . . . . .
H18 H 0.362130 0.428154 0.107643 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2424(3) 0.4800(3) 0.03468(14) 0.0280(6) Uani 1 1 d . . . . .
H19 H 0.169659 0.519790 0.056818 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2353(3) 0.4760(3) -0.02676(14) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.156909 0.512656 -0.047033 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3439(3) 0.4178(2) -0.06035(13) 0.0226(6) Uani 1 1 d . . . . .
C22 C 0.3376(3) 0.4113(3) -0.12421(13) 0.0260(6) Uani 1 1 d . . . . .
H22 H 0.259885 0.447830 -0.144935 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4414(3) 0.3535(3) -0.15613(13) 0.0272(6) Uani 1 1 d . . . . .
H23 H 0.435831 0.350704 -0.198707 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5565(3) 0.2983(3) -0.12616(13) 0.0249(6) Uani 1 1 d . . . . .
H24 H 0.627801 0.257427 -0.148553 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5665(3) 0.3029(2) -0.06473(12) 0.0226(6) Uani 1 1 d . . . . .
H25 H 0.645624 0.265940 -0.045160 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4606(3) 0.3621(2) -0.02981(12) 0.0197(5) Uani 1 1 d . . . . .
C27 C 0.487(3) 0.7113(18) 0.0238(10) 0.064(5) Uani 0.5 1 d . U P A -1
H27A H 0.581156 0.749835 0.029766 0.096 Uiso 0.5 1 calc R U P A -1
H27B H 0.496119 0.655060 -0.008747 0.096 Uiso 0.5 1 calc R U P A -1
H27C H 0.458931 0.671904 0.060917 0.096 Uiso 0.5 1 calc R U P A -1
O2 O 0.3873(8) 0.9021(5) 0.0069(3) 0.0687(18) Uani 0.5 1 d . . P A -1
O3 O 0.2417(6) 0.7499(5) -0.0039(3) 0.0514(14) Uani 0.5 1 d . . P A -1
C28 C 0.3714(11) 0.8001(7) 0.0074(3) 0.050(2) Uani 0.5 1 d . U P A -1
C29 C 0.1210(10) 0.8249(6) -0.0164(3) 0.0467(17) Uani 0.5 1 d . U P A -1
H29A H 0.129595 0.856304 -0.057521 0.056 Uiso 0.5 1 calc R U P A -1
H29B H 0.120503 0.889796 0.012339 0.056 Uiso 0.5 1 calc R U P A -1
C30 C -0.018(2) 0.7566(15) -0.0105(7) 0.044(3) Uani 0.5 1 d . U P A -1
H30A H -0.016440 0.692914 -0.039271 0.066 Uiso 0.5 1 calc R U P A -1
H30B H -0.101333 0.806406 -0.018731 0.066 Uiso 0.5 1 calc R U P A -1
H30C H -0.025227 0.725960 0.030398 0.066 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.475(2) . ?
P1 N2 1.666(2) . ?
P1 N1 1.666(2) . ?
P1 H1P 1.26(3) . ?
N1 C1 1.409(3) . ?
N1 C3 1.479(3) . ?
N2 C2 1.409(4) . ?
N2 C15 1.463(3) . ?
C1 C2 1.334(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C5 1.520(4) . ?
C3 C4 1.528(4) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.370(4) . ?
C5 C14 1.437(4) . ?
C6 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C9 C14 1.431(4) . ?
C10 C11 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.523(4) . ?
C15 C17 1.524(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.370(4) . ?
C17 C26 1.435(4) . ?
C18 C19 1.413(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.418(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.425(4) . ?
C21 C22 1.425(4) . ?
C22 C23 1.365(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.422(4) . ?
C25 H25 0.9500 . ?
C27 C28 1.53(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O2 C28 1.196(10) . ?
O3 C28 1.350(10) . ?
O3 C29 1.436(10) . ?
C29 C30 1.51(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 N2 119.56(12) . . ?
O1 P1 N1 119.96(12) . . ?
N2 P1 N1 91.83(12) . . ?
O1 P1 H1P 109.3(15) . . ?
N2 P1 H1P 108.8(15) . . ?
N1 P1 H1P 105.7(15) . . ?
C1 N1 C3 122.8(2) . . ?
C1 N1 P1 111.90(18) . . ?
C3 N1 P1 124.40(18) . . ?
C2 N2 C15 121.1(2) . . ?
C2 N2 P1 111.59(18) . . ?
C15 N2 P1 127.27(19) . . ?
C2 C1 N1 111.8(2) . . ?
C2 C1 H1 124.1 . . ?
N1 C1 H1 124.1 . . ?
C1 C2 N2 112.3(2) . . ?
C1 C2 H2 123.8 . . ?
N2 C2 H2 123.8 . . ?
N1 C3 C5 108.0(2) . . ?
N1 C3 C4 110.0(2) . . ?
C5 C3 C4 115.1(2) . . ?
N1 C3 H3 107.8 . . ?
C5 C3 H3 107.8 . . ?
C4 C3 H3 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C14 119.0(3) . . ?
C6 C5 C3 121.7(3) . . ?
C14 C5 C3 119.2(2) . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 C14 119.1(3) . . ?
C8 C9 C14 119.2(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 118.3(3) . . ?
C13 C14 C5 122.6(2) . . ?
C9 C14 C5 119.1(3) . . ?
N2 C15 C16 110.8(2) . . ?
N2 C15 C17 112.6(2) . . ?
C16 C15 C17 111.6(2) . . ?
N2 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C26 119.6(3) . . ?
C18 C17 C15 121.1(3) . . ?
C26 C17 C15 119.2(3) . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C26 119.6(3) . . ?
C20 C21 C22 121.6(3) . . ?
C26 C21 C22 118.8(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C17 123.1(3) . . ?
C21 C26 C17 118.7(3) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O3 C29 116.9(6) . . ?
O2 C28 O3 122.4(9) . . ?
O2 C28 C27 126.2(13) . . ?
O3 C28 C27 111.4(11) . . ?
O3 C29 C30 108.3(9) . . ?
O3 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O3 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O1 P1 N1 C1 119.1(2) . . . . ?
N2 P1 N1 C1 -6.9(2) . . . . ?
O1 P1 N1 C3 -50.3(3) . . . . ?
N2 P1 N1 C3 -176.4(2) . . . . ?
O1 P1 N2 C2 -119.8(2) . . . . ?
N1 P1 N2 C2 6.5(2) . . . . ?
O1 P1 N2 C15 58.1(3) . . . . ?
N1 P1 N2 C15 -175.5(2) . . . . ?
C3 N1 C1 C2 175.2(2) . . . . ?
P1 N1 C1 C2 5.6(3) . . . . ?
N1 C1 C2 N2 -0.7(3) . . . . ?
C15 N2 C2 C1 177.4(2) . . . . ?
P1 N2 C2 C1 -4.5(3) . . . . ?
C1 N1 C3 C5 147.4(2) . . . . ?
P1 N1 C3 C5 -44.3(3) . . . . ?
C1 N1 C3 C4 -86.2(3) . . . . ?
P1 N1 C3 C4 82.1(3) . . . . ?
N1 C3 C5 C6 105.5(3) . . . . ?
C4 C3 C5 C6 -17.9(4) . . . . ?
N1 C3 C5 C14 -71.4(3) . . . . ?
C4 C3 C5 C14 165.3(2) . . . . ?
C14 C5 C6 C7 1.2(4) . . . . ?
C3 C5 C6 C7 -175.6(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C7 C8 C9 C14 1.0(5) . . . . ?
C8 C9 C10 C11 -179.6(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C12 C13 C14 C5 179.7(3) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C8 C9 C14 C13 179.6(3) . . . . ?
C10 C9 C14 C5 -179.3(3) . . . . ?
C8 C9 C14 C5 0.4(4) . . . . ?
C6 C5 C14 C13 179.3(3) . . . . ?
C3 C5 C14 C13 -3.7(4) . . . . ?
C6 C5 C14 C9 -1.5(4) . . . . ?
C3 C5 C14 C9 175.4(2) . . . . ?
C2 N2 C15 C16 -166.8(2) . . . . ?
P1 N2 C15 C16 15.5(3) . . . . ?
C2 N2 C15 C17 67.6(3) . . . . ?
P1 N2 C15 C17 -110.2(2) . . . . ?
N2 C15 C17 C18 27.9(4) . . . . ?
C16 C15 C17 C18 -97.3(3) . . . . ?
N2 C15 C17 C26 -154.1(2) . . . . ?
C16 C15 C17 C26 80.7(3) . . . . ?
C26 C17 C18 C19 0.5(4) . . . . ?
C15 C17 C18 C19 178.5(3) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C26 0.5(4) . . . . ?
C19 C20 C21 C22 179.2(3) . . . . ?
C20 C21 C22 C23 -179.0(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C24 C25 C26 C17 178.4(3) . . . . ?
C20 C21 C26 C25 179.0(3) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
C20 C21 C26 C17 0.0(4) . . . . ?
C22 C21 C26 C17 -178.7(3) . . . . ?
C18 C17 C26 C25 -179.5(3) . . . . ?
C15 C17 C26 C25 2.5(4) . . . . ?
C18 C17 C26 C21 -0.5(4) . . . . ?
C15 C17 C26 C21 -178.5(2) . . . . ?
C29 O3 C28 O2 -0.4(12) . . . . ?
C29 O3 C28 C27 176.4(11) . . . . ?
C28 O3 C29 C30 -164.4(9) . . . . ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051

