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

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

data_tp-5-107
_database_code_depnum_ccdc_archive 'CCDC 2149414'
loop_
_audit_author_name
_audit_author_address
'Prapakaran Tulasi'
;IIT Bombay
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H23 O4 P'
_chemical_formula_sum            'C14 H23 O4 P'
_chemical_formula_weight         286.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O P '
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.3227(5)
_cell_length_b                   13.3902(8)
_cell_length_c                   18.0051(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.575(5)
_cell_angle_gamma                90
_cell_volume                     1514.33(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.6010
_cell_measurement_theta_min      2.7160
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.014
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23347
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  19.00   1.00    5.00    --  -14.30 -38.00  30.00  123
  2  ω    -48.00  75.00   1.00    5.00    --  -14.30  38.00-180.00  123
  3  ω   -104.00  19.00   1.00    5.00    --  -14.30 -38.00 -90.00  123
  4  ω   -104.00  24.00   1.00    5.00    --  -14.30 -72.00-180.00  128
  5  ω    -53.00  63.00   1.00    5.00    --  -14.30  72.00-120.00  116
  6  ω    -53.00  75.00   1.00    5.00    --  -14.30  72.00   0.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0706085000
_diffrn_orient_matrix_UB_12      0.0405165000
_diffrn_orient_matrix_UB_13      0.0032282000
_diffrn_orient_matrix_UB_21      -0.0816897000
_diffrn_orient_matrix_UB_22      -0.0261693000
_diffrn_orient_matrix_UB_23      -0.0223105000
_diffrn_orient_matrix_UB_31      -0.0332173000
_diffrn_orient_matrix_UB_32      -0.0218828000
_diffrn_orient_matrix_UB_33      0.0326104000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2159
_reflns_number_total             2675
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.119
_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)+(0.0748P)²+2.4571P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2037
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-H4 = O3-H3
 0.84 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C4(H4A)
3.b Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C21(H21A,H21B,H21C), C62(H62A,H62B,H62C), C61(H61A,H61B,
 H61C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.72633(16) 0.46600(8) 0.42758(5) 0.0281(3) Uani 1 1 d . . . . .
O2 O 0.7538(4) 0.45193(19) 0.51044(14) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.9269(4) 0.5007(2) 0.39445(14) 0.0321(7) Uani 1 1 d D . . . .
H3 H 1.034(5) 0.510(3) 0.425(2) 0.039 Uiso 1 1 d DR . . . .
O1 O 0.6537(4) 0.3657(2) 0.38839(14) 0.0320(7) Uani 1 1 d . . . . .
O4 O 0.5558(4) 0.5448(2) 0.40433(14) 0.0325(7) Uani 1 1 d D . . . .
H4 H 0.457(5) 0.547(3) 0.432(2) 0.039 Uiso 1 1 d DR . . . .
C2 C 0.6407(6) 0.3210(3) 0.2574(2) 0.0308(9) Uani 1 1 d . . . . .
C6 C 0.8780(7) 0.2302(3) 0.3541(2) 0.0318(9) Uani 1 1 d . . . . .
C60 C 0.9613(7) 0.2029(3) 0.4358(2) 0.0339(10) Uani 1 1 d . . . . .
C1 C 0.7298(7) 0.3063(3) 0.3317(2) 0.0301(9) Uani 1 1 d . . . . .
C3 C 0.7214(7) 0.2612(3) 0.2040(2) 0.0413(11) Uani 1 1 d . . . . .
H3A H 0.6683 0.2697 0.1529 0.050 Uiso 1 1 calc R . . . .
C5 C 0.9494(7) 0.1741(3) 0.2968(2) 0.0404(11) Uani 1 1 d . . . . .
H5 H 1.0521 0.1232 0.3090 0.049 Uiso 1 1 calc R . . . .
C63 C 1.0875(8) 0.1041(3) 0.4395(2) 0.0466(12) Uani 1 1 d . . . . .
H63A H 0.9957 0.0503 0.4174 0.070 Uiso 1 1 calc GR . . . .
H63B H 1.1359 0.0880 0.4917 0.070 Uiso 1 1 calc GR . . . .
H63C H 1.2110 0.1112 0.4116 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.4664(7) 0.3979(3) 0.2307(2) 0.0369(10) Uani 1 1 d . . . . .
C21 C 0.5684(7) 0.5011(3) 0.2252(3) 0.0423(11) Uani 1 1 d . . . . .
H21A H 0.6375 0.5210 0.2745 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.4582 0.5500 0.2080 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.6746 0.4984 0.1897 0.063 Uiso 1 1 calc GR . . . .
C62 C 1.1197(7) 0.2815(3) 0.4705(2) 0.0384(11) Uani 1 1 d . . . . .
H62A H 1.2382 0.2874 0.4401 0.058 Uiso 1 1 calc GR . . . .
H62B H 1.1744 0.2611 0.5213 0.058 Uiso 1 1 calc GR . . . .
H62C H 1.0476 0.3461 0.4721 0.058 Uiso 1 1 calc GR . . . .
C61 C 0.7775(8) 0.1881(4) 0.4834(2) 0.0484(12) Uani 1 1 d . . . . .
H61A H 0.7037 0.2518 0.4880 0.073 Uiso 1 1 calc GR . . . .
H61B H 0.8341 0.1643 0.5332 0.073 Uiso 1 1 calc GR . . . .
H61C H 0.6773 0.1388 0.4595 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.8752(8) 0.1905(3) 0.2229(3) 0.0453(12) Uani 1 1 d . . . . .
H4A H 0.9306 0.1527 0.1849 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2826(7) 0.3992(3) 0.2803(2) 0.0410(11) Uani 1 1 d . . . . .
H22A H 0.2249 0.3316 0.2836 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.1700 0.4441 0.2584 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.3361 0.4227 0.3305 0.062 Uiso 1 1 calc GR . . . .
C23 C 0.3600(8) 0.3714(4) 0.1518(2) 0.0552(14) Uani 1 1 d . . . . .
H23A H 0.4641 0.3783 0.1157 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.2402 0.4168 0.1380 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.3081 0.3025 0.1514 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O2 1.494(3) . ?
P1 O3 1.534(3) . ?
P1 O1 1.561(3) . ?
P1 O4 1.532(3) . ?
O3 H3 0.830(19) . ?
O1 C1 1.421(4) . ?
O4 H4 0.840(19) . ?
C2 C1 1.404(5) . ?
C2 C3 1.392(6) . ?
C2 C20 1.544(6) . ?
C6 C60 1.548(5) . ?
C6 C1 1.412(6) . ?
C6 C5 1.391(6) . ?
C60 C63 1.543(6) . ?
C60 C62 1.535(6) . ?
C60 C61 1.534(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C20 C21 1.533(6) . ?
C20 C22 1.545(6) . ?
C20 C23 1.543(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C4 H4A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P1 O3 114.83(15) . . ?
O2 P1 O1 109.72(15) . . ?
O2 P1 O4 110.93(15) . . ?
O3 P1 O1 107.36(15) . . ?
O4 P1 O3 105.80(16) . . ?
O4 P1 O1 107.91(16) . . ?
P1 O3 H3 116(3) . . ?
C1 O1 P1 134.4(2) . . ?
P1 O4 H4 114(3) . . ?
C1 C2 C20 125.7(4) . . ?
C3 C2 C1 116.0(4) . . ?
C3 C2 C20 118.2(4) . . ?
C1 C6 C60 125.7(3) . . ?
C5 C6 C60 118.2(4) . . ?
C5 C6 C1 116.0(4) . . ?
C63 C60 C6 111.2(3) . . ?
C62 C60 C6 111.1(3) . . ?
C62 C60 C63 105.1(3) . . ?
C61 C60 C6 111.4(3) . . ?
C61 C60 C63 106.7(4) . . ?
C61 C60 C62 111.2(4) . . ?
C2 C1 O1 118.3(4) . . ?
C2 C1 C6 123.6(3) . . ?
C6 C1 O1 117.8(3) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3A 119.0 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C2 C20 C22 112.6(3) . . ?
C21 C20 C2 109.3(3) . . ?
C21 C20 C22 112.1(4) . . ?
C21 C20 C23 106.8(4) . . ?
C23 C20 C2 110.7(4) . . ?
C23 C20 C22 104.9(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.830(19) 1.75(2) 2.573(4) 172(4) 3_766
O4 H4 O2 0.840(19) 1.78(2) 2.622(4) 178(4) 3_666

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 O1 C1 C2 -94.0(4) . . . . ?
P1 O1 C1 C6 91.3(4) . . . . ?
O2 P1 O1 C1 -126.6(3) . . . . ?
O3 P1 O1 C1 -1.2(4) . . . . ?
O4 P1 O1 C1 112.4(4) . . . . ?
C2 C3 C4 C5 2.3(7) . . . . ?
C6 C5 C4 C3 -2.2(7) . . . . ?
C60 C6 C1 O1 1.9(6) . . . . ?
C60 C6 C1 C2 -172.5(4) . . . . ?
C60 C6 C5 C4 176.8(4) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C1 C2 C20 C21 80.1(5) . . . . ?
C1 C2 C20 C22 -45.3(5) . . . . ?
C1 C2 C20 C23 -162.5(4) . . . . ?
C1 C6 C60 C63 169.3(4) . . . . ?
C1 C6 C60 C62 -74.0(5) . . . . ?
C1 C6 C60 C61 50.5(5) . . . . ?
C1 C6 C5 C4 -1.7(6) . . . . ?
C3 C2 C1 O1 179.7(3) . . . . ?
C3 C2 C1 C6 -5.9(6) . . . . ?
C3 C2 C20 C21 -98.7(4) . . . . ?
C3 C2 C20 C22 135.8(4) . . . . ?
C3 C2 C20 C23 18.7(5) . . . . ?
C5 C6 C60 C63 -9.0(5) . . . . ?
C5 C6 C60 C62 107.6(4) . . . . ?
C5 C6 C60 C61 -127.8(4) . . . . ?
C5 C6 C1 O1 -179.6(3) . . . . ?
C5 C6 C1 C2 5.9(6) . . . . ?
C20 C2 C1 O1 0.9(6) . . . . ?
C20 C2 C1 C6 175.3(4) . . . . ?
C20 C2 C3 C4 -179.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.884
_oxdiff_exptl_absorpt_empirical_full_min 0.435
####################################################################### 
# 
# 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_mur123-relabeled
_database_code_depnum_ccdc_archive 'CCDC 2149472'
loop_
_audit_author_name
_audit_author_address
'Prapakaran Tulasi'
;IIT Bombay
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 O4 P, C10 H9 N2'
_chemical_formula_sum            'C22 H27 N2 O4 P'
_chemical_formula_weight         414.42
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9939(6)
_cell_length_b                   16.8795(9)
_cell_length_c                   11.7929(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.9990(10)
_cell_angle_gamma                90
_cell_volume                     2167.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.012
_cell_measurement_theta_min      2.121
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.012
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3839
_reflns_number_total             4273
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.040
_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)+(0.0411P)²+0.9956P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0857
_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
 O4-H4
 0.84 with sigma of 0.02
 N1-H1
 0.88 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10), C3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C6(H6), C14(H14), C20(H20), C13(H13), C7(H7), C8(H8),
 C17(H17), C22(H22), C21(H21)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15609(3) 0.43419(2) 0.53757(3) 0.01875(10) Uani 1 1 d . . . . .
O1 O 0.10693(8) 0.37050(5) 0.62345(8) 0.0205(2) Uani 1 1 d . . . . .
O2 O 0.28792(8) 0.41593(5) 0.52936(8) 0.0222(2) Uani 1 1 d . . . . .
O3 O 0.13928(9) 0.51647(5) 0.58759(8) 0.0236(2) Uani 1 1 d . . . . .
O4 O 0.07106(9) 0.42192(6) 0.42494(8) 0.0249(2) Uani 1 1 d D . . . .
N1 N 0.44469(11) 0.51596(7) 0.62383(9) 0.0229(2) Uani 1 1 d D . . . .
N2 N 0.84184(11) 0.81929(7) 0.85713(11) 0.0284(3) Uani 1 1 d . . . . .
C15 C 0.60197(12) 0.63321(8) 0.71612(11) 0.0205(3) Uani 1 1 d . . . . .
C18 C 0.68596(12) 0.69660(8) 0.76618(11) 0.0209(3) Uani 1 1 d . . . . .
C19 C 0.63995(12) 0.76388(8) 0.81401(11) 0.0220(3) Uani 1 1 d . . . . .
H19 H 0.5543 0.7692 0.8164 0.026 Uiso 1 1 calc R . . . .
C2 C 0.22301(12) 0.25084(8) 0.66386(11) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.18431(11) 0.32417(8) 0.70080(11) 0.0197(3) Uani 1 1 d . . . . .
C16 C 0.48387(12) 0.65115(8) 0.66371(11) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.4563 0.7046 0.6593 0.028 Uiso 1 1 calc R . . . .
C9 C 0.21259(12) 0.35080(8) 0.81404(11) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.29475(12) 0.20372(8) 0.74451(12) 0.0249(3) Uani 1 1 d . . . . .
H6 H 0.3227 0.1536 0.7219 0.030 Uiso 1 1 calc R . . . .
C14 C 0.63849(13) 0.55382(8) 0.71976(12) 0.0242(3) Uani 1 1 d . . . . .
H14 H 0.7187 0.5396 0.7544 0.029 Uiso 1 1 calc R . . . .
C20 C 0.72045(13) 0.82271(8) 0.85784(12) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.6877 0.8681 0.8903 0.029 Uiso 1 1 calc R . . . .
C13 C 0.55788(13) 0.49639(8) 0.67300(12) 0.0251(3) Uani 1 1 d . . . . .
H13 H 0.5827 0.4424 0.6756 0.030 Uiso 1 1 calc R . . . .
C7 C 0.32590(13) 0.22842(8) 0.85633(12) 0.0272(3) Uani 1 1 d . . . . .
H7 H 0.3757 0.1958 0.9097 0.033 Uiso 1 1 calc R . . . .
C10 C 0.16712(13) 0.43077(8) 0.85126(12) 0.0254(3) Uani 1 1 d . . . . .
H10 H 0.1878 0.4712 0.7950 0.031 Uiso 1 1 calc R . . . .
C8 C 0.28419(13) 0.30099(8) 0.89056(12) 0.0265(3) Uani 1 1 d . . . . .
H8 H 0.3049 0.3171 0.9680 0.032 Uiso 1 1 calc R . . . .
C17 C 0.40714(12) 0.59142(8) 0.61830(12) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.3266 0.6039 0.5826 0.029 Uiso 1 1 calc R . . . .
C22 C 0.81228(12) 0.69218(8) 0.76494(12) 0.0249(3) Uani 1 1 d . . . . .
H22 H 0.8478 0.6474 0.7334 0.030 Uiso 1 1 calc R . . . .
C3 C 0.18956(13) 0.22172(8) 0.54159(12) 0.0255(3) Uani 1 1 d . . . . .
H3 H 0.1456 0.2655 0.4955 0.031 Uiso 1 1 calc R . . . .
C21 C 0.88504(13) 0.75454(9) 0.81070(13) 0.0290(3) Uani 1 1 d . . . . .
H21 H 0.9710 0.7511 0.8090 0.035 Uiso 1 1 calc R . . . .
C4 C 0.30482(14) 0.20119(9) 0.48881(13) 0.0306(3) Uani 1 1 d . . . . .
H4A H 0.3568 0.2483 0.4888 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.2812 0.1828 0.4100 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.3503 0.1592 0.5338 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.10293(14) 0.15020(9) 0.53702(14) 0.0329(3) Uani 1 1 d . . . . .
H5A H 0.1431 0.1073 0.5842 0.049 Uiso 1 1 calc GR . . . .
H5B H 0.0832 0.1321 0.4576 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.0272 0.1656 0.5663 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.22892(17) 0.45643(9) 0.96979(13) 0.0381(4) Uani 1 1 d . . . . .
H12A H 0.2076 0.4190 1.0275 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.2005 0.5096 0.9869 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.3182 0.4571 0.9710 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.02777(16) 0.43180(10) 0.84882(16) 0.0422(4) Uani 1 1 d . . . . .
H11A H -0.0122 0.4199 0.7712 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.0019 0.4843 0.8717 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.0042 0.3919 0.9020 0.063 Uiso 1 1 calc GR . . . .
H4 H -0.0025(15) 0.4447(11) 0.4215(17) 0.051 Uiso 1 1 d DR . . . .
H1 H 0.3891(16) 0.4773(10) 0.5911(16) 0.051 Uiso 1 1 d DR . . . .


_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 1.6204(9) . ?
P1 O2 1.4980(10) . ?
P1 O3 1.5303(9) . ?
P1 O4 1.5282(10) . ?
O1 C1 1.3969(15) . ?
O4 H4 0.891(15) . ?
N1 C13 1.3391(18) . ?
N1 C17 1.3377(17) . ?
N1 H1 0.940(15) . ?
N2 C20 1.3370(18) . ?
N2 C21 1.3388(19) . ?
C15 C18 1.4813(18) . ?
C15 C16 1.3914(18) . ?
C15 C14 1.3979(18) . ?
C18 C19 1.3939(18) . ?
C18 C22 1.3928(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3818(19) . ?
C2 C1 1.3980(18) . ?
C2 C6 1.3966(19) . ?
C2 C3 1.5193(19) . ?
C1 C9 1.4024(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3745(19) . ?
C9 C10 1.5251(19) . ?
C9 C8 1.3940(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(2) . ?
C20 H20 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.387(2) . ?
C10 H10 1.0000 . ?
C10 C12 1.529(2) . ?
C10 C11 1.528(2) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.385(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.5274(19) . ?
C3 C5 1.534(2) . ?
C21 H21 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O2 P1 O1 108.29(5) . . ?
O2 P1 O3 112.42(5) . . ?
O2 P1 O4 113.35(6) . . ?
O3 P1 O1 107.01(5) . . ?
O4 P1 O1 103.68(5) . . ?
O4 P1 O3 111.47(5) . . ?
C1 O1 P1 123.62(8) . . ?
P1 O4 H4 115.0(13) . . ?
C13 N1 H1 121.2(12) . . ?
C17 N1 C13 121.19(12) . . ?
C17 N1 H1 117.6(12) . . ?
C20 N2 C21 116.68(12) . . ?
C16 C15 C18 120.75(12) . . ?
C16 C15 C14 117.94(12) . . ?
C14 C15 C18 121.31(12) . . ?
C19 C18 C15 120.56(12) . . ?
C22 C18 C15 121.62(12) . . ?
C22 C18 C19 117.80(12) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.16(12) . . ?
C20 C19 H19 120.4 . . ?
C1 C2 C3 122.56(12) . . ?
C6 C2 C1 117.36(12) . . ?
C6 C2 C3 120.08(12) . . ?
O1 C1 C2 118.44(11) . . ?
O1 C1 C9 118.47(11) . . ?
C2 C1 C9 122.94(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.84(12) . . ?
C17 C16 H16 120.1 . . ?
C1 C9 C10 121.30(12) . . ?
C8 C9 C1 116.97(12) . . ?
C8 C9 C10 121.72(12) . . ?
C2 C6 H6 119.3 . . ?
C7 C6 C2 121.35(13) . . ?
C7 C6 H6 119.3 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.80(13) . . ?
C13 C14 H14 120.1 . . ?
N2 C20 C19 123.68(13) . . ?
N2 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
N1 C13 C14 120.51(13) . . ?
N1 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.77(13) . . ?
C8 C7 H7 120.1 . . ?
C9 C10 H10 107.4 . . ?
C9 C10 C12 113.07(12) . . ?
C9 C10 C11 111.87(12) . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 109.31(13) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.59(13) . . ?
C7 C8 H8 119.2 . . ?
N1 C17 C16 120.73(13) . . ?
N1 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C22 H22 120.7 . . ?
C21 C22 C18 118.54(13) . . ?
C21 C22 H22 120.7 . . ?
C2 C3 H3 108.1 . . ?
C2 C3 C4 110.80(12) . . ?
C2 C3 C5 110.80(12) . . ?
C4 C3 H3 108.1 . . ?
C4 C3 C5 110.69(12) . . ?
C5 C3 H3 108.1 . . ?
N2 C21 C22 124.14(13) . . ?
N2 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 O1 0.95 2.63 3.4216(16) 141.0 2_556
C13 H13 N2 0.95 2.29 3.2228(18) 166.8 2_646
C17 H17 O3 0.95 2.54 3.1791(17) 124.8 .
C22 H22 O4 0.95 2.47 3.3418(17) 152.0 3_666
O4 H4 O3 0.891(15) 1.631(15) 2.5210(13) 178(2) 3_566
N1 H1 O2 0.940(15) 1.617(15) 2.5550(14) 175.8(19) .

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 O1 C1 C2 -88.94(13) . . . . ?
P1 O1 C1 C9 95.46(13) . . . . ?
O1 C1 C9 C10 -3.78(18) . . . . ?
O1 C1 C9 C8 176.38(11) . . . . ?
O2 P1 O1 C1 17.64(11) . . . . ?
O3 P1 O1 C1 -103.77(10) . . . . ?
O4 P1 O1 C1 138.30(10) . . . . ?
C15 C18 C19 C20 -178.65(12) . . . . ?
C15 C18 C22 C21 178.39(12) . . . . ?
C15 C16 C17 N1 0.0(2) . . . . ?
C15 C14 C13 N1 0.1(2) . . . . ?
C18 C15 C16 C17 -179.67(12) . . . . ?
C18 C15 C14 C13 179.63(12) . . . . ?
C18 C19 C20 N2 0.1(2) . . . . ?
C18 C22 C21 N2 0.4(2) . . . . ?
C19 C18 C22 C21 -0.17(19) . . . . ?
C2 C1 C9 C10 -179.16(12) . . . . ?
C2 C1 C9 C8 0.99(19) . . . . ?
C2 C6 C7 C8 0.9(2) . . . . ?
C1 C2 C6 C7 0.21(19) . . . . ?
C1 C2 C3 C4 124.16(13) . . . . ?
C1 C2 C3 C5 -112.56(14) . . . . ?
C1 C9 C10 C12 -168.03(13) . . . . ?
C1 C9 C10 C11 68.03(17) . . . . ?
C1 C9 C8 C7 0.1(2) . . . . ?
C16 C15 C18 C19 32.20(18) . . . . ?
C16 C15 C18 C22 -146.32(13) . . . . ?
C16 C15 C14 C13 -0.46(19) . . . . ?
C6 C2 C1 O1 -176.55(11) . . . . ?
C6 C2 C1 C9 -1.16(19) . . . . ?
C6 C2 C3 C4 -56.06(17) . . . . ?
C6 C2 C3 C5 67.22(16) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C14 C15 C18 C19 -147.90(13) . . . . ?
C14 C15 C18 C22 33.59(19) . . . . ?
C14 C15 C16 C17 0.42(19) . . . . ?
C20 N2 C21 C22 -0.3(2) . . . . ?
C13 N1 C17 C16 -0.3(2) . . . . ?
C10 C9 C8 C7 -179.70(13) . . . . ?
C8 C9 C10 C12 11.81(19) . . . . ?
C8 C9 C10 C11 -112.13(15) . . . . ?
C17 N1 C13 C14 0.3(2) . . . . ?
C22 C18 C19 C20 -0.07(19) . . . . ?
C3 C2 C1 O1 3.23(18) . . . . ?
C3 C2 C1 C9 178.62(12) . . . . ?
C3 C2 C6 C7 -179.58(12) . . . . ?
C21 N2 C20 C19 0.1(2) . . . . ?


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

data_rm_tp_l_dmft_autored
_database_code_depnum_ccdc_archive 'CCDC 2149415'
loop_
_audit_author_name
_audit_author_address
'Prapakaran Tulasi'
;IIT Bombay
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H22 O4 P), H2 O, 2(C2 H8 N)'
_chemical_formula_sum            'C32 H62 N2 O9 P2'
_chemical_formula_weight         680.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.3882(9)
_cell_length_b                   16.3684(7)
_cell_length_c                   24.7963(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.253(5)
_cell_angle_gamma                90
_cell_volume                     7418.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.7100
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.175
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            275714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.776
_diffrn_reflns_theta_min         1.493
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.96  16.04   1.00    4.00    --   -8.99 -59.25  20.08  116
  2  φ   -166.27  33.73   1.00    4.00  81.87  -8.99  31.50    --   200
  3  ω    -99.96  16.04   1.00    4.00    --   -8.99 -59.25 -51.92  116
  4  ω    -99.96  16.04   1.00    4.00    --   -8.99 -59.25-123.92  116
  5  φ    -31.92 152.08   1.00    4.00  16.67  -8.99 -59.25    --   184
  6  ω    -99.96  16.04   1.00    4.00    --   -8.99 -59.25  92.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180784000
_diffrn_orient_matrix_UB_12      -0.0329841000
_diffrn_orient_matrix_UB_13      0.0143137000
_diffrn_orient_matrix_UB_21      0.0037211000
_diffrn_orient_matrix_UB_22      -0.0200020000
_diffrn_orient_matrix_UB_23      -0.0249033000
_diffrn_orient_matrix_UB_31      0.0341635000
_diffrn_orient_matrix_UB_32      0.0197492000
_diffrn_orient_matrix_UB_33      -0.0013133000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15567
_reflns_number_total             26984
_reflns_odcompleteness_completeness 90.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.70
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         26984
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0656P)²+1.5960P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2WA,H2WB} of O2W, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1WA,H1WB} of O1W
2. Restrained distances
 N1-H1A = N1-H1B = N2-H2A = N2-H2B = N3-H3A = N3-H3B = N4-H4A = N4-H4B
 0.88 with sigma of 0.02
 O14-H14 = O24-H24 = O34-H34 = O44-H44 = O2W-H2WB
 0.84 with sigma of 0.02
 O2W-H2WA
 0.949 with sigma of 0.02
 O2W-H2WB
 1.009 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C33(H33), C46(H46), C31(H31), C19(H19), C5(H5), C18(H18),
 C45(H45), C17(H17), C47(H47), C32(H32)
3.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C14(H14A,H14B,H14C), C38(H38A,H38B,
 H38C), C55(H55A,H55B,H55C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C27(H27A,
 H27B,H27C), C40(H40A,H40B,H40C), C50(H50A,H50B,H50C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C54(H54A,H54B,H54C), C42(H42A,H42B,H42C), C8(H8A,H8B,H8C),
  C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C22(H22A,H22B,
 H22C), C9(H9A,H9B,H9C), C52(H52A,H52B,H52C), C41(H41A,H41B,H41C), C3N(H3NA,
 H3NB,H3NC), C10(H10A,H10B,H10C), C6N(H6NA,H6NB,H6NC), C4N(H4NA,H4NB,H4NC),
 C23(H23A,H23B,H23C), C1N(H1NA,H1NB,H1NC), C5N(H5NA,H5NB,H5NC), C8N(H8NA,H8NB,
 H8NC), C7N(H7NA,H7NB,H7NC), C2N(H2NA,H2NB,H2NC)
;
_atom_sites_solution_hydrogens   mixed
_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
P3 P 0.27538(2) 0.33147(2) 0.54837(2) 0.02085(9) Uani 1 1 d . . . . .
P2 P 0.76807(2) 0.34367(2) 0.55561(2) 0.02106(9) Uani 1 1 d . . . . .
P4 P 0.44191(2) 0.17127(2) 0.92907(2) 0.02224(9) Uani 1 1 d . . . . .
P1 P 0.47091(2) 0.33503(3) 0.43202(2) 0.02716(10) Uani 1 1 d . . . . .
O31 O 0.31203(5) 0.28459(6) 0.60191(4) 0.0203(2) Uani 1 1 d . . . . .
O41 O 0.42019(5) 0.23368(6) 0.87947(4) 0.0214(2) Uani 1 1 d . . . . .
O32 O 0.29526(6) 0.41935(7) 0.55399(5) 0.0287(3) Uani 1 1 d . . . . .
O34 O 0.31073(6) 0.29106(7) 0.50059(4) 0.0242(2) Uani 1 1 d D . . . .
H34 H 0.3555(8) 0.3001(11) 0.4971(7) 0.029 Uiso 1 1 d DR . . . .
O21 O 0.80489(6) 0.29099(6) 0.60590(4) 0.0220(2) Uani 1 1 d . . . . .
O11 O 0.43390(6) 0.27968(7) 0.38291(4) 0.0246(2) Uani 1 1 d . . . . .
O23 O 0.78610(6) 0.30377(7) 0.50400(4) 0.0244(2) Uani 1 1 d . . . . .
O13 O 0.44330(6) 0.30525(7) 0.48355(4) 0.0276(2) Uani 1 1 d . . . . .
O44 O 0.41614(6) 0.21524(7) 0.97978(4) 0.0287(3) Uani 1 1 d D . . . .
H44 H 0.3737(8) 0.2078(12) 0.9868(8) 0.034 Uiso 1 1 d DR . . . .
O2W O 0.16143(7) 0.49740(7) 0.51837(5) 0.0293(3) Uani 1 1 d D . . . .
H2WA H 0.1392 0.5281 0.5446 0.035 Uiso 1 1 d DG . . . .
H2WB H 0.2074 0.4721 0.5371 0.035 Uiso 1 1 d DG . . . .
O42 O 0.39890(6) 0.09582(7) 0.91602(5) 0.0298(3) Uani 1 1 d . . . . .
O33 O 0.19561(6) 0.31111(7) 0.53891(4) 0.0276(2) Uani 1 1 d . . . . .
O22 O 0.68864(6) 0.35513(7) 0.55934(5) 0.0311(3) Uani 1 1 d . . . . .
O24 O 0.81263(7) 0.42412(7) 0.56477(5) 0.0301(3) Uani 1 1 d D . . . .
H24 H 0.8197(10) 0.4510(11) 0.5350(6) 0.036 Uiso 1 1 d DR . . . .
O43 O 0.52319(6) 0.16642(7) 0.93966(4) 0.0295(3) Uani 1 1 d . . . . .
O12 O 0.55110(7) 0.33318(9) 0.43260(5) 0.0471(4) Uani 1 1 d . . . . .
O14 O 0.43699(10) 0.41967(8) 0.41704(6) 0.0521(4) Uani 1 1 d D . . . .
H14 H 0.4156(12) 0.4440(13) 0.4417(8) 0.063 Uiso 1 1 d DR . . . .
N2 N 0.18759(8) 0.18656(9) 0.91355(6) 0.0279(3) Uani 1 1 d D . . . .
H2A H 0.2178(9) 0.1874(11) 0.9443(6) 0.034 Uiso 1 1 d DR . . . .
H2B H 0.1413(8) 0.1805(11) 0.9213(7) 0.034 Uiso 1 1 d DR . . . .
N3 N 0.16336(8) 0.30845(10) 0.42427(6) 0.0312(3) Uani 1 1 d D . . . .
H3A H 0.1149(8) 0.3176(11) 0.4219(8) 0.037 Uiso 1 1 d DR . . . .
H3B H 0.1799(10) 0.3102(12) 0.4598(6) 0.037 Uiso 1 1 d DR . . . .
N4 N 0.05581(8) 0.33980(10) 0.55488(6) 0.0332(3) Uani 1 1 d D . . . .
H4A H 0.1041(8) 0.3464(12) 0.5548(8) 0.040 Uiso 1 1 d DR . . . .
H4B H 0.0386(10) 0.3324(12) 0.5198(6) 0.040 Uiso 1 1 d DR . . . .
N1 N 0.54775(8) 0.31780(10) 0.57066(6) 0.0315(3) Uani 1 1 d D . . . .
H1A H 0.5907(9) 0.3315(11) 0.5616(8) 0.038 Uiso 1 1 d DR . . . .
H1B H 0.5164(10) 0.3121(12) 0.5405(7) 0.038 Uiso 1 1 d DR . . . .
C15 C 0.76950(8) 0.24812(9) 0.64391(6) 0.0213(3) Uani 1 1 d . . . . .
C29 C 0.27376(8) 0.24177(9) 0.63864(6) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.48597(8) 0.15121(9) 0.35884(6) 0.0227(3) Uani 1 1 d . . . . .
C44 C 0.48338(8) 0.35656(9) 0.85877(6) 0.0222(3) Uani 1 1 d . . . . .
C4 C 0.54997(9) 0.14654(11) 0.27849(7) 0.0307(4) Uani 1 1 d . . . . .
H4 H 0.5805 0.1178 0.2564 0.037 Uiso 1 1 calc R . . . .
C1 C 0.47036(8) 0.23421(9) 0.34680(6) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.26176(8) 0.15726(9) 0.63037(6) 0.0221(3) Uani 1 1 d . . . . .
C30 C 0.25171(8) 0.28378(9) 0.68363(6) 0.0228(3) Uani 1 1 d . . . . .
C16 C 0.75492(8) 0.16420(9) 0.63477(6) 0.0234(3) Uani 1 1 d . . . . .
C48 C 0.48495(8) 0.23437(9) 0.79995(6) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.52718(9) 0.10973(10) 0.32384(7) 0.0275(3) Uani 1 1 d . . . . .
H3 H 0.5401 0.0544 0.3314 0.033 Uiso 1 1 calc R . . . .
O1W O 0.37345(13) 0.49687(10) 0.48381(10) 0.0913(8) Uani 1 1 d . . . . .
H1WA H 0.3537 0.5451 0.4808 0.137 Uiso 1 1 d G . . . .
H1WB H 0.3721 0.4837 0.5177 0.137 Uiso 1 1 d G . . . .
C43 C 0.46496(8) 0.27421(9) 0.84669(6) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.21628(9) 0.11907(10) 0.66419(7) 0.0295(4) Uani 1 1 d . . . . .
H33 H 0.2051 0.0628 0.6589 0.035 Uiso 1 1 calc R . . . .
C46 C 0.55454(9) 0.35547(11) 0.78208(7) 0.0315(4) Uani 1 1 d . . . . .
H46 H 0.5875 0.3823 0.7610 0.038 Uiso 1 1 calc R . . . .
C31 C 0.20631(9) 0.24086(11) 0.71532(7) 0.0297(4) Uani 1 1 d . . . . .
H31 H 0.1881 0.2680 0.7450 0.036 Uiso 1 1 calc R . . . .
C19 C 0.71308(9) 0.24503(11) 0.72597(6) 0.0300(4) Uani 1 1 d . . . . .
H19 H 0.6992 0.2712 0.7575 0.036 Uiso 1 1 calc R . . . .
C5 C 0.52811(9) 0.22517(11) 0.26548(6) 0.0290(4) Uani 1 1 d . . . . .
H5 H 0.5422 0.2491 0.2333 0.035 Uiso 1 1 calc R . . . .
C20 C 0.75465(8) 0.28825(10) 0.69176(6) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.69147(9) 0.16545(11) 0.71546(7) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.6611 0.1385 0.7385 0.037 Uiso 1 1 calc R . . . .
C45 C 0.52961(9) 0.39473(10) 0.82551(7) 0.0291(3) Uani 1 1 d . . . . .
H45 H 0.5443 0.4495 0.8331 0.035 Uiso 1 1 calc R . . . .
C17 C 0.71408(9) 0.12517(10) 0.67151(7) 0.0285(3) Uani 1 1 d . . . . .
H17 H 0.7016 0.0692 0.6660 0.034 Uiso 1 1 calc R . . . .
C47 C 0.53154(9) 0.27698(10) 0.76928(7) 0.0286(3) Uani 1 1 d . . . . .
H47 H 0.5480 0.2511 0.7385 0.034 Uiso 1 1 calc R . . . .
C11 C 0.46006(9) 0.10459(10) 0.40749(6) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.48602(8) 0.27083(10) 0.29783(6) 0.0243(3) Uani 1 1 d . . . . .
C36 C 0.37039(8) 0.13127(10) 0.57493(6) 0.0261(3) Uani 1 1 d . . . . .
H36A H 0.3673 0.1848 0.5571 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.3900 0.0911 0.5510 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.4027 0.1349 0.6090 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.78051(9) 0.11327(10) 0.58780(6) 0.0260(3) Uani 1 1 d . . . . .
C35 C 0.29387(8) 0.10458(9) 0.58699(6) 0.0240(3) Uani 1 1 d . . . . .
C37 C 0.24104(9) 0.10552(11) 0.53455(7) 0.0316(4) Uani 1 1 d . . . . .
H37A H 0.1934 0.0840 0.5420 0.047 Uiso 1 1 calc GR . . . .
H37B H 0.2608 0.0714 0.5071 0.047 Uiso 1 1 calc GR . . . .
H37C H 0.2352 0.1617 0.5211 0.047 Uiso 1 1 calc GR . . . .
C53 C 0.45634(9) 0.40603(10) 0.90576(6) 0.0258(3) Uani 1 1 d . . . . .
C14 C 0.38284(9) 0.12857(10) 0.41943(7) 0.0283(3) Uani 1 1 d . . . . .
H14A H 0.3837 0.1839 0.4346 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.3658 0.0901 0.4456 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.3496 0.1271 0.3857 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.30284(10) 0.01532(10) 0.60660(7) 0.0333(4) Uani 1 1 d . . . . .
H38A H 0.3317 0.0140 0.6422 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.3280 -0.0162 0.5806 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.2545 -0.0085 0.6094 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.18709(9) 0.16078(11) 0.70511(7) 0.0328(4) Uani 1 1 d . . . . .
H32 H 0.1539 0.1343 0.7261 0.039 Uiso 1 1 calc R . . . .
C49 C 0.45706(9) 0.14912(10) 0.77998(6) 0.0261(3) Uani 1 1 d . . . . .
C55 C 0.37579(9) 0.39000(11) 0.91264(7) 0.0302(4) Uani 1 1 d . . . . .
H55A H 0.3462 0.3963 0.8776 0.045 Uiso 1 1 calc GR . . . .
H55B H 0.3593 0.4292 0.9386 0.045 Uiso 1 1 calc GR . . . .
H55C H 0.3703 0.3343 0.9262 0.045 Uiso 1 1 calc GR . . . .
C51 C 0.37477(9) 0.13804(11) 0.78448(7) 0.0331(4) Uani 1 1 d . . . . .
H51A H 0.3666 0.1345 0.8228 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.3576 0.0877 0.7658 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.3478 0.1848 0.7677 0.050 Uiso 1 1 calc GR . . . .
C56 C 0.46210(11) 0.49845(10) 0.89523(8) 0.0378(4) Uani 1 1 d . . . . .
H56A H 0.5136 0.5136 0.8949 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.4412 0.5287 0.9240 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.4351 0.5119 0.8601 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.72333(10) 0.12005(11) 0.53781(7) 0.0351(4) Uani 1 1 d . . . . .
H27A H 0.6767 0.0971 0.5464 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.7404 0.0897 0.5075 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.7165 0.1776 0.5277 0.053 Uiso 1 1 calc GR . . . .
C40 C 0.21717(10) 0.43163(11) 0.67266(7) 0.0367(4) Uani 1 1 d . . . . .
H40A H 0.2174 0.4281 0.6332 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.2296 0.4874 0.6848 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.1684 0.4176 0.6823 0.055 Uiso 1 1 calc GR . . . .
C50 C 0.50170(10) 0.08113(10) 0.81037(7) 0.0330(4) Uani 1 1 d . . . . .
H50A H 0.5534 0.0871 0.8047 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.4838 0.0279 0.7966 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.4965 0.0849 0.8492 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.45723(11) 0.01200(10) 0.39581(8) 0.0366(4) Uani 1 1 d . . . . .
H12A H 0.4268 0.0019 0.3615 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.4362 -0.0164 0.4253 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.5069 -0.0083 0.3932 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.51512(10) 0.11830(12) 0.45792(7) 0.0351(4) Uani 1 1 d . . . . .
H13A H 0.5636 0.0993 0.4505 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.4995 0.0877 0.4886 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.5174 0.1767 0.4668 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.27343(9) 0.37205(10) 0.70027(7) 0.0280(3) Uani 1 1 d . . . . .
C54 C 0.50472(10) 0.38711(11) 0.95875(7) 0.0325(4) Uani 1 1 d . . . . .
H54A H 0.5043 0.3282 0.9657 0.049 Uiso 1 1 calc GR . . . .
H54B H 0.4858 0.4161 0.9889 0.049 Uiso 1 1 calc GR . . . .
H54C H 0.5549 0.4050 0.9555 0.049 Uiso 1 1 calc GR . . . .
C42 C 0.35093(10) 0.39507(11) 0.68785(8) 0.0360(4) Uani 1 1 d . . . . .
H42A H 0.3852 0.3519 0.7011 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.3656 0.4466 0.7060 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.3514 0.4014 0.6486 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.78315(9) 0.37430(10) 0.70923(6) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.50959(10) 0.42337(11) 0.30122(7) 0.0348(4) Uani 1 1 d . . . . .
H8A H 0.5128 0.4218 0.3409 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.4906 0.4766 0.2883 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.5583 0.4150 0.2896 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.73357(10) 0.44136(11) 0.68274(7) 0.0361(4) Uani 1 1 d . . . . .
H24A H 0.7327 0.4380 0.6432 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.7524 0.4949 0.6952 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.6839 0.4342 0.6928 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.78749(11) 0.02227(10) 0.60417(8) 0.0366(4) Uani 1 1 d . . . . .
H28A H 0.8184 0.0173 0.6388 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.8096 -0.0082 0.5761 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.7388 0.0000 0.6080 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.85584(9) 0.13820(10) 0.57253(7) 0.0292(3) Uani 1 1 d . . . . .
H26A H 0.8525 0.1920 0.5551 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.8726 0.0979 0.5474 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.8907 0.1407 0.6053 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.45799(9) 0.35568(10) 0.27751(7) 0.0292(4) Uani 1 1 d . . . . .
C22 C 0.86270(10) 0.38755(11) 0.69695(8) 0.0381(4) Uani 1 1 d . . . . .
H22A H 0.8930 0.3417 0.7115 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.8815 0.4385 0.7139 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.8641 0.3909 0.6576 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.37913(9) 0.37180(12) 0.28960(8) 0.0401(4) Uani 1 1 d . . . . .
H9A H 0.3485 0.3246 0.2782 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.3602 0.4204 0.2697 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.3784 0.3807 0.3286 0.060 Uiso 1 1 calc GR . . . .
C52 C 0.46567(11) 0.13879(12) 0.71931(7) 0.0388(4) Uani 1 1 d . . . . .
H52A H 0.4416 0.1843 0.6989 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.4432 0.0872 0.7062 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.5178 0.1383 0.7142 0.058 Uiso 1 1 calc GR . . . .
C41 C 0.27341(12) 0.38263(12) 0.76232(7) 0.0427(5) Uani 1 1 d . . . . .
H41A H 0.2235 0.3757 0.7721 0.064 Uiso 1 1 calc GR . . . .
H41B H 0.2912 0.4374 0.7730 0.064 Uiso 1 1 calc GR . . . .
H41C H 0.3055 0.3415 0.7812 0.064 Uiso 1 1 calc GR . . . .
C3N C 0.20653(10) 0.11358(12) 0.88307(8) 0.0409(4) Uani 1 1 d . . . . .
H3NA H 0.1781 0.1134 0.8473 0.061 Uiso 1 1 calc GR . . . .
H3NB H 0.1953 0.0643 0.9030 0.061 Uiso 1 1 calc GR . . . .
H3NC H 0.2589 0.1145 0.8787 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.45602(12) 0.35999(12) 0.21520(7) 0.0443(5) Uani 1 1 d . . . . .
H10A H 0.5061 0.3589 0.2052 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.4319 0.4107 0.2020 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.4288 0.3131 0.1989 0.066 Uiso 1 1 calc GR . . . .
C6N C 0.17741(11) 0.22701(12) 0.40259(8) 0.0444(5) Uani 1 1 d . . . . .
H6NA H 0.1568 0.2240 0.3645 0.067 Uiso 1 1 calc GR . . . .
H6NB H 0.1545 0.1854 0.4236 0.067 Uiso 1 1 calc GR . . . .
H6NC H 0.2303 0.2174 0.4052 0.067 Uiso 1 1 calc GR . . . .
C4N C 0.19511(12) 0.26352(13) 0.88397(9) 0.0488(5) Uani 1 1 d . . . . .
H4NA H 0.1600 0.2642 0.8513 0.073 Uiso 1 1 calc GR . . . .
H4NB H 0.2449 0.2679 0.8737 0.073 Uiso 1 1 calc GR . . . .
H4NC H 0.1854 0.3097 0.9073 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.78445(13) 0.38408(13) 0.77116(7) 0.0469(5) Uani 1 1 d . . . . .
H23A H 0.7342 0.3842 0.7809 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.8084 0.4357 0.7825 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.8115 0.3385 0.7894 0.070 Uiso 1 1 calc GR . . . .
C1N C 0.55705(12) 0.23960(14) 0.59927(9) 0.0512(5) Uani 1 1 d . . . . .
H1NA H 0.5747 0.1985 0.5751 0.077 Uiso 1 1 calc GR . . . .
H1NB H 0.5100 0.2221 0.6105 0.077 Uiso 1 1 calc GR . . . .
H1NC H 0.5927 0.2459 0.6314 0.077 Uiso 1 1 calc GR . . . .
C5N C 0.19870(12) 0.37486(13) 0.39691(8) 0.0464(5) Uani 1 1 d . . . . .
H5NA H 0.1819 0.3738 0.3580 0.070 Uiso 1 1 calc GR . . . .
H5NB H 0.2519 0.3676 0.4022 0.070 Uiso 1 1 calc GR . . . .
H5NC H 0.1859 0.4274 0.4122 0.070 Uiso 1 1 calc GR . . . .
C8N C 0.01763(11) 0.40947(14) 0.57679(10) 0.0540(6) Uani 1 1 d . . . . .
H8NA H 0.0263 0.4588 0.5560 0.081 Uiso 1 1 calc GR . . . .
H8NB H 0.0362 0.4178 0.6150 0.081 Uiso 1 1 calc GR . . . .
H8NC H -0.0350 0.3982 0.5739 0.081 Uiso 1 1 calc GR . . . .
C7N C 0.04763(12) 0.26279(15) 0.58356(9) 0.0555(6) Uani 1 1 d . . . . .
H7NA H 0.0747 0.2196 0.5670 0.083 Uiso 1 1 calc GR . . . .
H7NB H -0.0043 0.2481 0.5812 0.083 Uiso 1 1 calc GR . . . .
H7NC H 0.0670 0.2691 0.6217 0.083 Uiso 1 1 calc GR . . . .
C2N C 0.51912(13) 0.38331(16) 0.60262(12) 0.0687(8) Uani 1 1 d . . . . .
H2NA H 0.5543 0.3951 0.6343 0.103 Uiso 1 1 calc GR . . . .
H2NB H 0.4725 0.3661 0.6147 0.103 Uiso 1 1 calc GR . . . .
H2NC H 0.5114 0.4325 0.5802 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 O31 1.6157(11) . ?
P3 O32 1.4870(12) . ?
P3 O34 1.5594(11) . ?
P3 O33 1.4977(11) . ?
P2 O21 1.6041(11) . ?
P2 O23 1.5056(11) . ?
P2 O22 1.4856(11) . ?
P2 O24 1.5545(12) . ?
P4 O41 1.6150(11) . ?
P4 O44 1.5664(12) . ?
P4 O42 1.4832(12) . ?
P4 O43 1.4912(12) . ?
P1 O11 1.6082(12) . ?
P1 O13 1.5064(11) . ?
P1 O12 1.4733(13) . ?
P1 O14 1.5478(14) . ?
O31 C29 1.3985(17) . ?
O41 C43 1.3872(17) . ?
O34 H34 0.850(14) . ?
O21 C15 1.3921(17) . ?
O11 C1 1.3912(17) . ?
O44 H44 0.827(14) . ?
O2W H2WA 0.9492 . ?
O2W H2WB 1.0086 . ?
O24 H24 0.881(14) . ?
O14 H14 0.860(15) . ?
N2 H2A 0.893(14) . ?
N2 H2B 0.897(14) . ?
N2 C3N 1.476(2) . ?
N2 C4N 1.472(2) . ?
N3 H3A 0.900(14) . ?
N3 H3B 0.900(14) . ?
N3 C6N 1.471(2) . ?
N3 C5N 1.470(2) . ?
N4 H4A 0.894(14) . ?
N4 H4B 0.901(14) . ?
N4 C8N 1.473(2) . ?
N4 C7N 1.463(3) . ?
N1 H1A 0.874(14) . ?
N1 H1B 0.897(14) . ?
N1 C1N 1.464(2) . ?
N1 C2N 1.465(3) . ?
C15 C16 1.413(2) . ?
C15 C20 1.409(2) . ?
C29 C34 1.412(2) . ?
C29 C30 1.407(2) . ?
C2 C1 1.414(2) . ?
C2 C3 1.390(2) . ?
C2 C11 1.546(2) . ?
C44 C43 1.414(2) . ?
C44 C45 1.395(2) . ?
C44 C53 1.545(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.381(2) . ?
C4 C5 1.376(2) . ?
C1 C6 1.412(2) . ?
C34 C33 1.395(2) . ?
C34 C35 1.545(2) . ?
C30 C31 1.397(2) . ?
C30 C39 1.543(2) . ?
C16 C17 1.397(2) . ?
C16 C25 1.547(2) . ?
C48 C43 1.413(2) . ?
C48 C47 1.393(2) . ?
C48 C49 1.549(2) . ?
C3 H3 0.9500 . ?
O1W H1WA 0.8696 . ?
O1W H1WB 0.8702 . ?
C33 H33 0.9500 . ?
C33 C32 1.379(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.375(2) . ?
C46 C47 1.379(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(2) . ?
C19 C18 1.379(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C20 C21 1.548(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(2) . ?
C45 H45 0.9500 . ?
C17 H17 0.9500 . ?
C47 H47 0.9500 . ?
C11 C14 1.533(2) . ?
C11 C12 1.543(2) . ?
C11 C13 1.537(2) . ?
C6 C7 1.547(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.533(2) . ?
C25 C27 1.540(2) . ?
C25 C28 1.546(2) . ?
C25 C26 1.531(2) . ?
C35 C37 1.536(2) . ?
C35 C38 1.543(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C53 C55 1.532(2) . ?
C53 C56 1.541(2) . ?
C53 C54 1.536(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32 0.9500 . ?
C49 C51 1.540(2) . ?
C49 C50 1.532(2) . ?
C49 C52 1.539(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.528(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C39 C42 1.537(2) . ?
C39 C41 1.548(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C21 C24 1.529(2) . ?
C21 C22 1.542(2) . ?
C21 C23 1.542(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.534(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 C9 1.535(2) . ?
C7 C10 1.543(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C3N H3NA 0.9800 . ?
C3N H3NB 0.9800 . ?
C3N H3NC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6N H6NA 0.9800 . ?
C6N H6NB 0.9800 . ?
C6N H6NC 0.9800 . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
C5N H5NA 0.9800 . ?
C5N H5NB 0.9800 . ?
C5N H5NC 0.9800 . ?
C8N H8NA 0.9800 . ?
C8N H8NB 0.9800 . ?
C8N H8NC 0.9800 . ?
C7N H7NA 0.9800 . ?
C7N H7NB 0.9800 . ?
C7N H7NC 0.9800 . ?
C2N H2NA 0.9800 . ?
C2N H2NB 0.9800 . ?
C2N H2NC 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
O32 P3 O31 107.83(6) . . ?
O32 P3 O34 111.28(6) . . ?
O32 P3 O33 117.17(7) . . ?
O34 P3 O31 104.58(6) . . ?
O33 P3 O31 109.68(6) . . ?
O33 P3 O34 105.59(6) . . ?
O23 P2 O21 108.31(6) . . ?
O23 P2 O24 109.29(6) . . ?
O22 P2 O21 110.74(6) . . ?
O22 P2 O23 114.63(7) . . ?
O22 P2 O24 112.96(7) . . ?
O24 P2 O21 99.83(6) . . ?
O44 P4 O41 104.44(6) . . ?
O42 P4 O41 106.18(6) . . ?
O42 P4 O44 110.92(6) . . ?
O42 P4 O43 119.64(7) . . ?
O43 P4 O41 109.14(6) . . ?
O43 P4 O44 105.55(7) . . ?
O13 P1 O11 107.82(6) . . ?
O13 P1 O14 109.21(7) . . ?
O12 P1 O11 109.65(7) . . ?
O12 P1 O13 114.49(7) . . ?
O12 P1 O14 113.41(9) . . ?
O14 P1 O11 101.32(7) . . ?
C29 O31 P3 125.35(9) . . ?
C43 O41 P4 129.45(9) . . ?
P3 O34 H34 119.5(12) . . ?
C15 O21 P2 127.48(9) . . ?
C1 O11 P1 126.50(9) . . ?
P4 O44 H44 118.4(14) . . ?
H2WA O2W H2WB 107.7 . . ?
P2 O24 H24 115.0(12) . . ?
P1 O14 H14 116.6(16) . . ?
H2A N2 H2B 109.7(17) . . ?
C3N N2 H2A 106.8(12) . . ?
C3N N2 H2B 107.6(12) . . ?
C4N N2 H2A 109.2(12) . . ?
C4N N2 H2B 110.1(12) . . ?
C4N N2 C3N 113.42(15) . . ?
H3A N3 H3B 106.7(17) . . ?
C6N N3 H3A 109.8(12) . . ?
C6N N3 H3B 109.4(12) . . ?
C5N N3 H3A 109.3(12) . . ?
C5N N3 H3B 108.0(12) . . ?
C5N N3 C6N 113.42(15) . . ?
H4A N4 H4B 104.9(17) . . ?
C8N N4 H4A 114.9(13) . . ?
C8N N4 H4B 109.2(12) . . ?
C7N N4 H4A 105.1(13) . . ?
C7N N4 H4B 108.0(13) . . ?
C7N N4 C8N 114.16(17) . . ?
H1A N1 H1B 109.2(18) . . ?
C1N N1 H1A 106.8(13) . . ?
C1N N1 H1B 110.0(13) . . ?
C1N N1 C2N 114.06(18) . . ?
C2N N1 H1A 109.9(13) . . ?
C2N N1 H1B 106.9(13) . . ?
O21 C15 C16 118.41(13) . . ?
O21 C15 C20 118.89(13) . . ?
C20 C15 C16 122.52(14) . . ?
O31 C29 C34 118.57(13) . . ?
O31 C29 C30 118.69(13) . . ?
C30 C29 C34 122.67(13) . . ?
C1 C2 C11 124.50(13) . . ?
C3 C2 C1 116.71(14) . . ?
C3 C2 C11 118.78(14) . . ?
C43 C44 C53 124.76(13) . . ?
C45 C44 C43 116.68(14) . . ?
C45 C44 C53 118.56(14) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.49(15) . . ?
O11 C1 C2 118.63(13) . . ?
O11 C1 C6 118.95(13) . . ?
C6 C1 C2 122.27(14) . . ?
C29 C34 C35 125.60(13) . . ?
C33 C34 C29 116.50(14) . . ?
C33 C34 C35 117.90(14) . . ?
C29 C30 C39 125.53(13) . . ?
C31 C30 C29 116.21(14) . . ?
C31 C30 C39 118.26(14) . . ?
C15 C16 C25 125.22(13) . . ?
C17 C16 C15 116.49(14) . . ?
C17 C16 C25 118.29(14) . . ?
C43 C48 C49 124.84(13) . . ?
C47 C48 C43 116.57(14) . . ?
C47 C48 C49 118.56(13) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.01(15) . . ?
C4 C3 H3 119.0 . . ?
H1WA O1W H1WB 104.5 . . ?
O41 C43 C44 118.40(13) . . ?
O41 C43 C48 118.94(13) . . ?
C48 C43 C44 122.41(13) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.82(15) . . ?
C32 C33 H33 119.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.72(15) . . ?
C47 C46 H46 120.1 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.25(15) . . ?
C32 C31 H31 118.9 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.02(15) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.26(15) . . ?
C6 C5 H5 118.9 . . ?
C15 C20 C21 124.69(14) . . ?
C19 C20 C15 116.42(15) . . ?
C19 C20 C21 118.86(14) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.77(15) . . ?
C17 C18 H18 120.1 . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.03(15) . . ?
C46 C45 H45 119.0 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.85(15) . . ?
C18 C17 H17 119.1 . . ?
C48 C47 H47 118.9 . . ?
C46 C47 C48 122.15(15) . . ?
C46 C47 H47 118.9 . . ?
C14 C11 C2 113.26(12) . . ?
C14 C11 C12 105.95(14) . . ?
C14 C11 C13 110.33(14) . . ?
C12 C11 C2 110.20(13) . . ?
C13 C11 C2 109.33(13) . . ?
C13 C11 C12 107.58(14) . . ?
C1 C6 C7 124.72(14) . . ?
C5 C6 C1 116.50(14) . . ?
C5 C6 C7 118.75(14) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C27 C25 C16 109.28(13) . . ?
C27 C25 C28 108.12(14) . . ?
C28 C25 C16 110.18(13) . . ?
C26 C25 C16 113.60(13) . . ?
C26 C25 C27 109.80(14) . . ?
C26 C25 C28 105.70(14) . . ?
C36 C35 C34 113.90(12) . . ?
C36 C35 C37 109.95(13) . . ?
C36 C35 C38 105.21(13) . . ?
C37 C35 C34 109.23(13) . . ?
C37 C35 C38 108.20(13) . . ?
C38 C35 C34 110.17(13) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C55 C53 C44 112.88(13) . . ?
C55 C53 C56 105.79(14) . . ?
C55 C53 C54 110.31(14) . . ?
C56 C53 C44 110.68(13) . . ?
C54 C53 C44 109.61(13) . . ?
C54 C53 C56 107.39(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.67(15) . . ?
C31 C32 H32 120.2 . . ?
C51 C49 C48 112.12(13) . . ?
C50 C49 C48 110.87(13) . . ?
C50 C49 C51 110.91(14) . . ?
C50 C49 C52 107.12(14) . . ?
C52 C49 C48 110.23(13) . . ?
C52 C49 C51 105.33(14) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C30 C39 C41 110.03(14) . . ?
C40 C39 C30 109.57(14) . . ?
C40 C39 C42 110.54(15) . . ?
C40 C39 C41 107.48(14) . . ?
C42 C39 C30 113.23(13) . . ?
C42 C39 C41 105.79(15) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C24 C21 C20 111.42(14) . . ?
C24 C21 C22 110.40(15) . . ?
C24 C21 C23 107.29(15) . . ?
C22 C21 C20 111.86(13) . . ?
C23 C21 C20 109.95(14) . . ?
C23 C21 C22 105.67(15) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C7 C6 110.70(13) . . ?
C8 C7 C9 111.04(15) . . ?
C8 C7 C10 107.28(14) . . ?
C9 C7 C6 112.27(13) . . ?
C9 C7 C10 105.55(15) . . ?
C10 C7 C6 109.75(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C3N H3NA 109.5 . . ?
N2 C3N H3NB 109.5 . . ?
N2 C3N H3NC 109.5 . . ?
H3NA C3N H3NB 109.5 . . ?
H3NA C3N H3NC 109.5 . . ?
H3NB C3N H3NC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C6N H6NA 109.5 . . ?
N3 C6N H6NB 109.5 . . ?
N3 C6N H6NC 109.5 . . ?
H6NA C6N H6NB 109.5 . . ?
H6NA C6N H6NC 109.5 . . ?
H6NB C6N H6NC 109.5 . . ?
N2 C4N H4NA 109.5 . . ?
N2 C4N H4NB 109.5 . . ?
N2 C4N H4NC 109.5 . . ?
H4NA C4N H4NB 109.5 . . ?
H4NA C4N H4NC 109.5 . . ?
H4NB C4N H4NC 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C1N H1NA 109.5 . . ?
N1 C1N H1NB 109.5 . . ?
N1 C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
N3 C5N H5NA 109.5 . . ?
N3 C5N H5NB 109.5 . . ?
N3 C5N H5NC 109.5 . . ?
H5NA C5N H5NB 109.5 . . ?
H5NA C5N H5NC 109.5 . . ?
H5NB C5N H5NC 109.5 . . ?
N4 C8N H8NA 109.5 . . ?
N4 C8N H8NB 109.5 . . ?
N4 C8N H8NC 109.5 . . ?
H8NA C8N H8NB 109.5 . . ?
H8NA C8N H8NC 109.5 . . ?
H8NB C8N H8NC 109.5 . . ?
N4 C7N H7NA 109.5 . . ?
N4 C7N H7NB 109.5 . . ?
N4 C7N H7NC 109.5 . . ?
H7NA C7N H7NB 109.5 . . ?
H7NA C7N H7NC 109.5 . . ?
H7NB C7N H7NC 109.5 . . ?
N1 C2N H2NA 109.5 . . ?
N1 C2N H2NB 109.5 . . ?
N1 C2N H2NC 109.5 . . ?
H2NA C2N H2NB 109.5 . . ?
H2NA C2N H2NC 109.5 . . ?
H2NB C2N H2NC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O34 H34 O13 0.850(14) 1.687(14) 2.5297(15) 171.0(19) .
O44 H44 O23 0.827(14) 1.720(14) 2.5471(15) 177(2) 4_566
O2W H2WB O32 1.01 1.84 2.8276(16) 165.7 .
O2W H2WB O33 1.01 2.65 3.1438(16) 110.5 .
O24 H24 O2W 0.881(14) 1.638(14) 2.5182(16) 175.9(19) 3_666
O14 H14 O1W 0.860(15) 1.617(16) 2.475(2) 174(2) .
N2 H2A O23 0.893(14) 1.840(15) 2.7298(18) 174.1(18) 4_566
N2 H2B O12 0.897(14) 1.728(14) 2.6240(19) 176.9(19) 4_566
N3 H3A O43 0.900(14) 1.807(15) 2.6782(18) 162.1(18) 4_565
N3 H3B O34 0.900(14) 2.525(17) 3.1446(18) 126.4(15) .
N3 H3B O33 0.900(14) 1.952(15) 2.8402(18) 168.7(17) .
N4 H4B O44 0.901(14) 2.485(18) 3.1358(19) 129.5(15) 4_565
N4 H4B O43 0.901(14) 1.977(15) 2.8565(18) 165.1(18) 4_565
N1 H1A O22 0.874(14) 1.849(15) 2.7060(18) 166.4(19) .
N1 H1B O13 0.897(14) 1.844(15) 2.7373(19) 173.0(19) .
O1W H1WA O22 0.87 2.02 2.837(2) 155.4 3_666
O1W H1WB O32 0.87 2.05 2.6927(19) 130.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P3 O31 C29 C34 91.97(15) . . . . ?
P3 O31 C29 C30 -90.89(15) . . . . ?
P2 O21 C15 C16 94.24(15) . . . . ?
P2 O21 C15 C20 -90.49(15) . . . . ?
P4 O41 C43 C44 -98.95(15) . . . . ?
P4 O41 C43 C48 86.63(16) . . . . ?
P1 O11 C1 C2 93.00(16) . . . . ?
P1 O11 C1 C6 -91.22(15) . . . . ?
O31 C29 C34 C33 -172.85(13) . . . . ?
O31 C29 C34 C35 6.4(2) . . . . ?
O31 C29 C30 C31 172.61(13) . . . . ?
O31 C29 C30 C39 -7.3(2) . . . . ?
O32 P3 O31 C29 119.54(11) . . . . ?
O34 P3 O31 C29 -121.93(11) . . . . ?
O21 C15 C16 C17 -174.91(13) . . . . ?
O21 C15 C16 C25 5.1(2) . . . . ?
O21 C15 C20 C19 174.14(13) . . . . ?
O21 C15 C20 C21 -7.9(2) . . . . ?
O11 C1 C6 C5 174.55(13) . . . . ?
O11 C1 C6 C7 -7.3(2) . . . . ?
O23 P2 O21 C15 -115.83(12) . . . . ?
O13 P1 O11 C1 -123.39(12) . . . . ?
O44 P4 O41 C43 117.29(12) . . . . ?
O42 P4 O41 C43 -125.40(12) . . . . ?
O33 P3 O31 C29 -9.10(13) . . . . ?
O22 P2 O21 C15 10.67(14) . . . . ?
O24 P2 O21 C15 129.94(12) . . . . ?
O43 P4 O41 C43 4.82(14) . . . . ?
O12 P1 O11 C1 1.86(14) . . . . ?
O14 P1 O11 C1 121.98(13) . . . . ?
C15 C16 C17 C18 -2.3(2) . . . . ?
C15 C16 C25 C27 -87.75(18) . . . . ?
C15 C16 C25 C28 153.60(15) . . . . ?
C15 C16 C25 C26 35.2(2) . . . . ?
C15 C20 C21 C24 84.49(19) . . . . ?
C15 C20 C21 C22 -39.6(2) . . . . ?
C15 C20 C21 C23 -156.70(16) . . . . ?
C29 C34 C33 C32 -2.7(2) . . . . ?
C29 C34 C35 C36 33.7(2) . . . . ?
C29 C34 C35 C37 -89.68(18) . . . . ?
C29 C34 C35 C38 151.60(15) . . . . ?
C29 C30 C31 C32 3.3(2) . . . . ?
C29 C30 C39 C40 90.11(18) . . . . ?
C29 C30 C39 C42 -33.8(2) . . . . ?
C29 C30 C39 C41 -151.93(16) . . . . ?
C2 C1 C6 C5 -9.8(2) . . . . ?
C2 C1 C6 C7 168.27(14) . . . . ?
C4 C5 C6 C1 3.7(2) . . . . ?
C4 C5 C6 C7 -174.48(15) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C1 C2 C11 C14 37.6(2) . . . . ?
C1 C2 C11 C12 156.05(15) . . . . ?
C1 C2 C11 C13 -85.91(18) . . . . ?
C1 C6 C7 C8 86.37(19) . . . . ?
C1 C6 C7 C9 -38.3(2) . . . . ?
C1 C6 C7 C10 -155.40(16) . . . . ?
C34 C29 C30 C31 -10.4(2) . . . . ?
C34 C29 C30 C39 169.69(14) . . . . ?
C34 C33 C32 C31 -3.9(3) . . . . ?
C30 C29 C34 C33 10.1(2) . . . . ?
C30 C29 C34 C35 -170.60(14) . . . . ?
C30 C31 C32 C33 3.6(3) . . . . ?
C16 C15 C20 C19 -10.8(2) . . . . ?
C16 C15 C20 C21 167.11(15) . . . . ?
C3 C2 C1 O11 -175.35(13) . . . . ?
C3 C2 C1 C6 9.0(2) . . . . ?
C3 C2 C11 C14 -142.07(15) . . . . ?
C3 C2 C11 C12 -23.6(2) . . . . ?
C3 C2 C11 C13 94.46(17) . . . . ?
C3 C4 C5 C6 2.8(3) . . . . ?
C43 C44 C45 C46 1.9(2) . . . . ?
C43 C44 C53 C55 -40.7(2) . . . . ?
C43 C44 C53 C56 -159.09(15) . . . . ?
C43 C44 C53 C54 82.64(18) . . . . ?
C43 C48 C47 C46 -2.9(2) . . . . ?
C43 C48 C49 C51 41.9(2) . . . . ?
C43 C48 C49 C50 -82.64(18) . . . . ?
C43 C48 C49 C52 158.92(15) . . . . ?
C33 C34 C35 C36 -147.07(14) . . . . ?
C33 C34 C35 C37 89.58(17) . . . . ?
C33 C34 C35 C38 -29.13(19) . . . . ?
C31 C30 C39 C40 -89.83(17) . . . . ?
C31 C30 C39 C42 146.27(15) . . . . ?
C31 C30 C39 C41 28.1(2) . . . . ?
C19 C20 C21 C24 -97.64(17) . . . . ?
C19 C20 C21 C22 138.25(16) . . . . ?
C19 C20 C21 C23 21.2(2) . . . . ?
C19 C18 C17 C16 -4.1(3) . . . . ?
C5 C4 C3 C2 -3.7(3) . . . . ?
C5 C6 C7 C8 -95.56(18) . . . . ?
C5 C6 C7 C9 139.73(16) . . . . ?
C5 C6 C7 C10 22.7(2) . . . . ?
C20 C15 C16 C17 10.0(2) . . . . ?
C20 C15 C16 C25 -169.96(14) . . . . ?
C20 C19 C18 C17 3.2(3) . . . . ?
C18 C19 C20 C15 4.0(2) . . . . ?
C18 C19 C20 C21 -174.07(15) . . . . ?
C45 C44 C43 O41 178.82(13) . . . . ?
C45 C44 C43 C48 -7.0(2) . . . . ?
C45 C44 C53 C55 139.52(15) . . . . ?
C45 C44 C53 C56 21.2(2) . . . . ?
C45 C44 C53 C54 -97.10(17) . . . . ?
C45 C46 C47 C48 -1.9(3) . . . . ?
C17 C16 C25 C27 92.28(17) . . . . ?
C17 C16 C25 C28 -26.4(2) . . . . ?
C17 C16 C25 C26 -144.73(15) . . . . ?
C47 C48 C43 O41 -178.35(13) . . . . ?
C47 C48 C43 C44 7.5(2) . . . . ?
C47 C48 C49 C51 -136.07(15) . . . . ?
C47 C48 C49 C50 99.37(17) . . . . ?
C47 C48 C49 C52 -19.1(2) . . . . ?
C47 C46 C45 C44 2.4(3) . . . . ?
C11 C2 C1 O11 5.0(2) . . . . ?
C11 C2 C1 C6 -170.62(14) . . . . ?
C11 C2 C3 C4 177.63(15) . . . . ?
C25 C16 C17 C18 177.67(15) . . . . ?
C35 C34 C33 C32 177.93(15) . . . . ?
C53 C44 C43 O41 -0.9(2) . . . . ?
C53 C44 C43 C48 173.29(14) . . . . ?
C53 C44 C45 C46 -178.37(15) . . . . ?
C49 C48 C43 O41 3.6(2) . . . . ?
C49 C48 C43 C44 -170.55(14) . . . . ?
C49 C48 C47 C46 175.22(15) . . . . ?
C39 C30 C31 C32 -176.78(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_rm_tp_8_153_3_autored
_database_code_depnum_ccdc_archive 'CCDC 2149417'
loop_
_audit_author_name
_audit_author_address
'Prapakaran Tulasi'
;IIT Bombay
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C14 H22 O4 P), C14 H23 O4 P, C10 H10 N2, C H4 O'
_chemical_formula_sum            'C53 H81 N2 O13 P3'
_chemical_formula_weight         1047.10
_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 0.0033 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                   10.4795(3)
_cell_length_b                   12.8571(4)
_cell_length_c                   21.1268(4)
_cell_angle_alpha                83.418(2)
_cell_angle_beta                 76.743(2)
_cell_angle_gamma                83.110(3)
_cell_volume                     2739.47(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25996
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      30.1740
_cell_measurement_theta_min      1.6640
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.091
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.972
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            109711
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    2.00   6.61  -9.84 -31.50    --   360
  2  ω    -60.88   0.12   1.00    2.00    --  -14.77  94.56 -34.84   61
  3  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56 145.16   65
  4  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 164.08  116
  5  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56  73.16   65
  6  φ    -10.27 349.73   1.00    2.00  81.02  -9.84  31.50    --   360
  7  ω    -65.46  -0.46   1.00    2.00    --  -19.34  94.56   1.16   65
  8  φ   -339.92  20.08   1.00    2.00  15.81  -9.84 -59.25    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0547385000
_diffrn_orient_matrix_UB_12      -0.0384054000
_diffrn_orient_matrix_UB_13      -0.0064688000
_diffrn_orient_matrix_UB_21      0.0418834000
_diffrn_orient_matrix_UB_22      0.0403669000
_diffrn_orient_matrix_UB_23      -0.0127841000
_diffrn_orient_matrix_UB_31      0.0114367000
_diffrn_orient_matrix_UB_32      0.0029624000
_diffrn_orient_matrix_UB_33      0.0315313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8227
_reflns_number_total             9644
_reflns_odcompleteness_completeness 79.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.85
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.070
_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)+(0.0622P)²+1.7218P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O34-H34 = O24-H24 = O3-H3 = O4-H4
 0.84 with sigma of 0.02
 N1-H1 = N2-H2
 0.88 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C43(H43), C52(H52), C49(H49), C47(H47), C44(H44), C17(H17),
 C50(H50), C18(H18), C46(H46), C3(H3A), C51(H51), C5(H5), C4(H4A), C33(H33),
 C31(H31), C32(H32)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C23(H23A,H23B,
 H23C), C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C36(H36A,
 H36B,H36C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C8(H8A,H8B,H8C),
 C42(H42A,H42B,H42C), C9(H9A,H9B,H9C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C),
  C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C2M(H2MA,H2MB,H2MC), C10(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   mixed
_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
P2 P 0.71151(5) 0.42395(4) 0.94642(2) 0.01538(13) Uani 1 1 d . . . . .
P3 P 1.31342(5) 0.38313(4) 0.40208(2) 0.01836(13) Uani 1 1 d . . . . .
P1 P 0.73533(5) -0.30699(4) 0.77299(2) 0.01747(13) Uani 1 1 d . . . . .
O21 O 0.75181(13) 0.30662(10) 0.92471(6) 0.0160(3) Uani 1 1 d . . . . .
O1 O 0.73942(13) -0.18268(10) 0.76194(6) 0.0173(3) Uani 1 1 d . . . . .
O24 O 0.59864(14) 0.40309(11) 1.00725(6) 0.0186(3) Uani 1 1 d D . . . .
H24 H 0.5313(19) 0.3859(18) 0.9990(11) 0.022 Uiso 1 1 d DR . . . .
O3 O 0.60180(13) -0.33083(11) 0.76344(7) 0.0201(3) Uani 1 1 d D . . . .
H3 H 0.601(2) -0.3467(18) 0.7253(9) 0.024 Uiso 1 1 d DR . . . .
O31 O 1.31673(13) 0.26156(11) 0.43091(6) 0.0187(3) Uani 1 1 d . . . . .
O22 O 0.81788(13) 0.46456(11) 0.97078(6) 0.0197(3) Uani 1 1 d . . . . .
O33 O 1.42099(14) 0.38740(11) 0.34095(6) 0.0200(3) Uani 1 1 d . . . . .
O32 O 1.32676(16) 0.45058(11) 0.45275(7) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.84729(14) -0.35427(11) 0.72388(7) 0.0222(3) Uani 1 1 d . . . . .
O34 O 1.17689(14) 0.40935(11) 0.38443(7) 0.0227(3) Uani 1 1 d D . . . .
H34 H 1.171(2) 0.3913(19) 0.3484(9) 0.027 Uiso 1 1 d DR . . . .
O4 O 0.74349(15) -0.33667(11) 0.84441(7) 0.0233(3) Uani 1 1 d D . . . .
H4 H 0.719(2) -0.3975(15) 0.8602(11) 0.028 Uiso 1 1 d DR . . . .
O23 O 0.66513(14) 0.49232(11) 0.89202(7) 0.0218(3) Uani 1 1 d . . . . .
N1 N 1.20886(17) 0.53717(13) 0.90143(8) 0.0186(4) Uani 1 1 d D . . . .
H1 H 1.201(2) 0.5413(18) 0.9439(8) 0.022 Uiso 1 1 d DR . . . .
N2 N 1.26195(18) 0.46610(13) 0.57435(8) 0.0208(4) Uani 1 1 d D . . . .
H2 H 1.277(2) 0.4592(18) 0.5315(8) 0.025 Uiso 1 1 d DR . . . .
O1M O 0.38151(18) 0.34206(15) 0.99247(11) 0.0505(6) Uani 1 1 d . . . . .
H1M H 0.298(3) 0.375(3) 1.0124(15) 0.061 Uiso 1 1 d R . . . .
C15 C 0.86369(19) 0.28340(15) 0.87572(9) 0.0155(4) Uani 1 1 d . . . . .
C19 C 1.0969(2) 0.24764(15) 0.84433(10) 0.0194(4) Uani 1 1 d . . . . .
H19 H 1.1807 0.2312 0.8550 0.023 Uiso 1 1 calc R . . . .
C20 C 0.98405(19) 0.25320(15) 0.89481(9) 0.0166(4) Uani 1 1 d . . . . .
C48 C 1.24073(19) 0.49833(15) 0.70249(9) 0.0168(4) Uani 1 1 d . . . . .
C45 C 1.22892(19) 0.51472(14) 0.77212(9) 0.0160(4) Uani 1 1 d . . . . .
C43 C 1.1002(2) 0.52396(15) 0.88098(9) 0.0180(4) Uani 1 1 d . . . . .
H43 H 1.0179 0.5228 0.9113 0.022 Uiso 1 1 calc R . . . .
C16 C 0.8506(2) 0.28868(15) 0.81054(9) 0.0181(4) Uani 1 1 d . . . . .
C52 C 1.3580(2) 0.45446(16) 0.66559(10) 0.0197(4) Uani 1 1 d . . . . .
H52 H 1.4321 0.4349 0.6847 0.024 Uiso 1 1 calc R . . . .
C49 C 1.1331(2) 0.52541(16) 0.67283(9) 0.0192(4) Uani 1 1 d . . . . .
H49 H 1.0514 0.5549 0.6969 0.023 Uiso 1 1 calc R . . . .
C2 C 0.85811(19) -0.08280(15) 0.81448(9) 0.0172(4) Uani 1 1 d . . . . .
C21 C 1.00325(19) 0.21914(15) 0.96516(9) 0.0179(4) Uani 1 1 d . . . . .
C47 C 1.3264(2) 0.54165(16) 0.86024(10) 0.0212(4) Uani 1 1 d . . . . .
H47 H 1.4013 0.5520 0.8762 0.025 Uiso 1 1 calc R . . . .
C29 C 1.3228(2) 0.22090(15) 0.49463(9) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.6150(2) -0.06382(16) 0.83947(10) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.7369(2) -0.11089(15) 0.80744(9) 0.0164(4) Uani 1 1 d . . . . .
C44 C 1.10754(19) 0.51205(15) 0.81650(9) 0.0170(4) Uani 1 1 d . . . . .
H44 H 1.0307 0.5021 0.8021 0.020 Uiso 1 1 calc R . . . .
C17 C 0.9680(2) 0.28209(15) 0.76327(10) 0.0205(4) Uani 1 1 d . . . . .
H17 H 0.9642 0.2894 0.7185 0.025 Uiso 1 1 calc R . . . .
C50 C 1.1479(2) 0.50852(16) 0.60839(10) 0.0211(4) Uani 1 1 d . . . . .
H50 H 1.0758 0.5273 0.5877 0.025 Uiso 1 1 calc R . . . .
C22 C 0.8779(2) 0.19857(16) 1.01718(9) 0.0199(4) Uani 1 1 d . . . . .
H22A H 0.8234 0.2652 1.0253 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.9021 0.1668 1.0578 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.8282 0.1506 1.0017 0.030 Uiso 1 1 calc GR . . . .
C30 C 1.2047(2) 0.20511(16) 0.54017(10) 0.0200(4) Uani 1 1 d . . . . .
C18 C 1.0897(2) 0.26530(16) 0.77963(10) 0.0208(4) Uani 1 1 d . . . . .
H18 H 1.1680 0.2659 0.7464 0.025 Uiso 1 1 calc R . . . .
C46 C 1.3392(2) 0.53135(16) 0.79509(10) 0.0194(4) Uani 1 1 d . . . . .
H46 H 1.4224 0.5355 0.7658 0.023 Uiso 1 1 calc R . . . .
C3 C 0.8528(2) -0.01997(16) 0.86478(10) 0.0235(5) Uani 1 1 d . . . . .
H3A H 0.9327 -0.0013 0.8724 0.028 Uiso 1 1 calc R . . . .
C51 C 1.3662(2) 0.43948(16) 0.60139(10) 0.0218(4) Uani 1 1 d . . . . .
H51 H 1.4465 0.4100 0.5760 0.026 Uiso 1 1 calc R . . . .
C5 C 0.6183(2) -0.00338(17) 0.88975(10) 0.0240(5) Uani 1 1 d . . . . .
H5 H 0.5376 0.0255 0.9152 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7218(2) 0.29415(16) 0.78529(10) 0.0204(4) Uani 1 1 d . . . . .
C34 C 1.4481(2) 0.19077(15) 0.50908(10) 0.0203(4) Uani 1 1 d . . . . .
C24 C 1.0735(2) 0.30081(16) 0.98834(10) 0.0212(4) Uani 1 1 d . . . . .
H24A H 1.1567 0.3116 0.9571 0.032 Uiso 1 1 calc GR . . . .
H24B H 1.0914 0.2755 1.0313 0.032 Uiso 1 1 calc GR . . . .
H24C H 1.0172 0.3675 0.9915 0.032 Uiso 1 1 calc GR . . . .
C39 C 1.0670(2) 0.21280(17) 0.52381(10) 0.0234(5) Uani 1 1 d . . . . .
C27 C 0.5934(2) 0.28808(17) 0.83739(10) 0.0233(5) Uani 1 1 d . . . . .
H27A H 0.6025 0.2266 0.8686 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.5208 0.2817 0.8164 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.5749 0.3520 0.8604 0.035 Uiso 1 1 calc GR . . . .
C23 C 1.0912(2) 0.11420(17) 0.96327(10) 0.0239(5) Uani 1 1 d . . . . .
H23A H 1.0506 0.0623 0.9457 0.036 Uiso 1 1 calc GR . . . .
H23B H 1.1011 0.0886 1.0076 0.036 Uiso 1 1 calc GR . . . .
H23C H 1.1781 0.1249 0.9353 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.99208(19) -0.11283(16) 0.76873(10) 0.0209(4) Uani 1 1 d . . . . .
C12 C 1.0481(2) -0.22431(17) 0.78906(11) 0.0260(5) Uani 1 1 d . . . . .
H12A H 1.0577 -0.2283 0.8344 0.039 Uiso 1 1 calc GR . . . .
H12B H 1.1344 -0.2408 0.7605 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.9880 -0.2750 0.7853 0.039 Uiso 1 1 calc GR . . . .
C4 C 0.7353(2) 0.01576(17) 0.90367(11) 0.0272(5) Uani 1 1 d . . . . .
H4A H 0.7346 0.0534 0.9399 0.033 Uiso 1 1 calc R . . . .
C33 C 1.4493(2) 0.16370(17) 0.57485(10) 0.0255(5) Uani 1 1 d . . . . .
H33 H 1.5315 0.1469 0.5872 0.031 Uiso 1 1 calc R . . . .
C35 C 1.5795(2) 0.18303(17) 0.45789(11) 0.0243(5) Uani 1 1 d . . . . .
C31 C 1.2147(2) 0.17703(17) 0.60513(10) 0.0253(5) Uani 1 1 d . . . . .
H31 H 1.1368 0.1692 0.6380 0.030 Uiso 1 1 calc R . . . .
C40 C 1.0717(2) 0.17824(19) 0.45603(11) 0.0294(5) Uani 1 1 d . . . . .
H40A H 1.1096 0.2317 0.4223 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.9822 0.1700 0.4520 0.044 Uiso 1 1 calc GR . . . .
H40C H 1.1261 0.1110 0.4505 0.044 Uiso 1 1 calc GR . . . .
C32 C 1.3353(2) 0.16055(18) 0.62238(10) 0.0286(5) Uani 1 1 d . . . . .
H32 H 1.3396 0.1470 0.6670 0.034 Uiso 1 1 calc R . . . .
C41 C 0.9995(2) 0.32492(19) 0.53030(11) 0.0300(5) Uani 1 1 d . . . . .
H41A H 0.9892 0.3427 0.5752 0.045 Uiso 1 1 calc GR . . . .
H41B H 0.9127 0.3292 0.5197 0.045 Uiso 1 1 calc GR . . . .
H41C H 1.0536 0.3745 0.5002 0.045 Uiso 1 1 calc GR . . . .
C36 C 1.5650(2) 0.14799(18) 0.39300(11) 0.0291(5) Uani 1 1 d . . . . .
H36A H 1.5148 0.0864 0.4017 0.044 Uiso 1 1 calc GR . . . .
H36B H 1.6525 0.1298 0.3660 0.044 Uiso 1 1 calc GR . . . .
H36C H 1.5184 0.2054 0.3699 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.7331(2) 0.19890(17) 0.74536(10) 0.0258(5) Uani 1 1 d . . . . .
H28A H 0.8104 0.2019 0.7091 0.039 Uiso 1 1 calc GR . . . .
H28B H 0.6536 0.2006 0.7281 0.039 Uiso 1 1 calc GR . . . .
H28C H 0.7426 0.1337 0.7735 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.7090(2) 0.39565(17) 0.74042(11) 0.0284(5) Uani 1 1 d . . . . .
H26A H 0.6970 0.4565 0.7659 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.6327 0.3958 0.7209 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.7889 0.3995 0.7058 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.4825(2) -0.06909(17) 0.82035(11) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.4982(2) -0.06823(19) 0.74644(12) 0.0317(5) Uani 1 1 d . . . . .
H8A H 0.5535 -0.0129 0.7241 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.4114 -0.0546 0.7355 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.5398 -0.1366 0.7323 0.048 Uiso 1 1 calc GR . . . .
C42 C 0.9806(2) 0.1372(2) 0.57241(12) 0.0373(6) Uani 1 1 d . . . . .
H42A H 1.0254 0.0658 0.5716 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.8959 0.1380 0.5600 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.9655 0.1598 0.6165 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.4157(2) -0.1655(2) 0.85619(12) 0.0347(6) Uani 1 1 d . . . . .
H9A H 0.4742 -0.2295 0.8455 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.3330 -0.1684 0.8426 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.3974 -0.1604 0.9034 0.052 Uiso 1 1 calc GR . . . .
C38 C 1.6786(2) 0.0989(2) 0.48306(12) 0.0340(5) Uani 1 1 d . . . . .
H38A H 1.7006 0.1216 0.5217 0.051 Uiso 1 1 calc GR . . . .
H38B H 1.7588 0.0899 0.4488 0.051 Uiso 1 1 calc GR . . . .
H38C H 1.6393 0.0320 0.4947 0.051 Uiso 1 1 calc GR . . . .
C37 C 1.6382(2) 0.28857(19) 0.44591(12) 0.0340(5) Uani 1 1 d . . . . .
H37A H 1.5771 0.3427 0.4291 0.051 Uiso 1 1 calc GR . . . .
H37B H 1.7222 0.2827 0.4140 0.051 Uiso 1 1 calc GR . . . .
H37C H 1.6528 0.3080 0.4870 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.9811(2) -0.1048(2) 0.69687(11) 0.0325(5) Uani 1 1 d . . . . .
H13A H 0.9330 -0.1621 0.6903 0.049 Uiso 1 1 calc GR . . . .
H13B H 1.0695 -0.1101 0.6686 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.9337 -0.0370 0.6860 0.049 Uiso 1 1 calc GR . . . .
C14 C 1.0920(2) -0.0370(2) 0.77251(14) 0.0374(6) Uani 1 1 d . . . . .
H14A H 1.0550 0.0356 0.7641 0.056 Uiso 1 1 calc GR . . . .
H14B H 1.1733 -0.0516 0.7397 0.056 Uiso 1 1 calc GR . . . .
H14C H 1.1115 -0.0467 0.8161 0.056 Uiso 1 1 calc GR . . . .
C2M C 0.3945(3) 0.2313(2) 1.00571(13) 0.0426(7) Uani 1 1 d . . . . .
H2MA H 0.3500 0.1994 0.9778 0.064 Uiso 1 1 calc GR . . . .
H2MB H 0.3544 0.2125 1.0517 0.064 Uiso 1 1 calc GR . . . .
H2MC H 0.4881 0.2052 0.9969 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.3894(3) 0.0296(2) 0.84022(18) 0.0551(9) Uani 1 1 d . . . . .
H10A H 0.3663 0.0285 0.8879 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.3092 0.0304 0.8237 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.4336 0.0927 0.8217 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O21 1.6067(14) . ?
P2 O24 1.5564(14) . ?
P2 O22 1.4983(14) . ?
P2 O23 1.5007(14) . ?
P3 O31 1.6105(14) . ?
P3 O33 1.5075(14) . ?
P3 O32 1.4925(14) . ?
P3 O34 1.5493(15) . ?
P1 O1 1.5929(14) . ?
P1 O3 1.5295(14) . ?
P1 O2 1.4959(15) . ?
P1 O4 1.5326(15) . ?
O21 C15 1.402(2) . ?
O1 C1 1.401(2) . ?
O24 H24 0.824(16) . ?
O3 H3 0.855(16) . ?
O31 C29 1.400(2) . ?
O34 H34 0.836(16) . ?
O4 H4 0.858(16) . ?
N1 H1 0.887(16) . ?
N1 C43 1.342(3) . ?
N1 C47 1.339(3) . ?
N2 H2 0.895(16) . ?
N2 C50 1.335(3) . ?
N2 C51 1.338(3) . ?
O1M H1M 0.95(3) . ?
O1M C2M 1.416(3) . ?
C15 C20 1.409(3) . ?
C15 C16 1.408(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(3) . ?
C19 C18 1.378(3) . ?
C20 C21 1.552(3) . ?
C48 C45 1.485(3) . ?
C48 C52 1.390(3) . ?
C48 C49 1.402(3) . ?
C45 C44 1.398(3) . ?
C45 C46 1.399(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(3) . ?
C16 C17 1.397(3) . ?
C16 C25 1.552(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.374(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(3) . ?
C2 C1 1.406(3) . ?
C2 C3 1.394(3) . ?
C2 C11 1.545(3) . ?
C21 C22 1.536(3) . ?
C21 C24 1.534(3) . ?
C21 C23 1.539(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.372(3) . ?
C29 C30 1.403(3) . ?
C29 C34 1.415(3) . ?
C6 C1 1.403(3) . ?
C6 C5 1.395(3) . ?
C6 C7 1.543(3) . ?
C44 H44 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C50 H50 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 C39 1.549(3) . ?
C30 C31 1.403(3) . ?
C18 H18 0.9500 . ?
C46 H46 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.375(3) . ?
C51 H51 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.380(3) . ?
C25 C27 1.534(3) . ?
C25 C28 1.543(3) . ?
C25 C26 1.534(3) . ?
C34 C33 1.396(3) . ?
C34 C35 1.544(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C39 C40 1.536(3) . ?
C39 C41 1.534(3) . ?
C39 C42 1.541(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 C12 1.535(3) . ?
C11 C13 1.540(3) . ?
C11 C14 1.534(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.374(3) . ?
C35 C36 1.536(3) . ?
C35 C38 1.544(3) . ?
C35 C37 1.528(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 C8 1.531(3) . ?
C7 C9 1.533(3) . ?
C7 C10 1.542(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O24 P2 O21 100.21(7) . . ?
O22 P2 O21 112.27(8) . . ?
O22 P2 O24 106.37(8) . . ?
O22 P2 O23 115.15(8) . . ?
O23 P2 O21 108.86(7) . . ?
O23 P2 O24 113.03(8) . . ?
O33 P3 O31 105.83(8) . . ?
O33 P3 O34 110.07(8) . . ?
O32 P3 O31 110.06(8) . . ?
O32 P3 O33 114.84(8) . . ?
O32 P3 O34 110.47(9) . . ?
O34 P3 O31 105.02(8) . . ?
O3 P1 O1 107.39(8) . . ?
O3 P1 O4 109.40(8) . . ?
O2 P1 O1 107.19(8) . . ?
O2 P1 O3 112.03(8) . . ?
O2 P1 O4 114.96(8) . . ?
O4 P1 O1 105.37(8) . . ?
C15 O21 P2 121.12(12) . . ?
C1 O1 P1 129.25(12) . . ?
P2 O24 H24 114.7(16) . . ?
P1 O3 H3 115.6(16) . . ?
C29 O31 P3 127.33(12) . . ?
P3 O34 H34 115.6(17) . . ?
P1 O4 H4 114.9(16) . . ?
C43 N1 H1 117.4(15) . . ?
C47 N1 H1 120.7(15) . . ?
C47 N1 C43 121.93(17) . . ?
C50 N2 H2 123.1(15) . . ?
C50 N2 C51 121.40(17) . . ?
C51 N2 H2 115.3(15) . . ?
C2M O1M H1M 114(2) . . ?
O21 C15 C20 117.73(16) . . ?
O21 C15 C16 119.08(17) . . ?
C16 C15 C20 123.17(18) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.78(19) . . ?
C15 C20 C21 126.81(17) . . ?
C19 C20 C15 116.13(17) . . ?
C19 C20 C21 116.94(17) . . ?
C52 C48 C45 120.76(17) . . ?
C52 C48 C49 118.57(17) . . ?
C49 C48 C45 120.66(18) . . ?
C44 C45 C48 120.67(17) . . ?
C44 C45 C46 118.46(17) . . ?
C46 C45 C48 120.86(18) . . ?
N1 C43 H43 119.8 . . ?
N1 C43 C44 120.31(18) . . ?
C44 C43 H43 119.8 . . ?
C15 C16 C25 127.83(18) . . ?
C17 C16 C15 115.91(18) . . ?
C17 C16 C25 116.14(17) . . ?
C48 C52 H52 120.2 . . ?
C51 C52 C48 119.67(19) . . ?
C51 C52 H52 120.2 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.87(19) . . ?
C50 C49 H49 120.6 . . ?
C1 C2 C11 124.25(17) . . ?
C3 C2 C1 116.21(18) . . ?
C3 C2 C11 119.49(17) . . ?
C22 C21 C20 116.16(16) . . ?
C22 C21 C23 105.69(16) . . ?
C24 C21 C20 110.42(16) . . ?
C24 C21 C22 108.30(16) . . ?
C24 C21 C23 108.38(16) . . ?
C23 C21 C20 107.56(15) . . ?
N1 C47 H47 119.9 . . ?
N1 C47 C46 120.23(19) . . ?
C46 C47 H47 119.9 . . ?
O31 C29 C30 118.68(17) . . ?
O31 C29 C34 118.43(17) . . ?
C30 C29 C34 122.75(18) . . ?
C1 C6 C7 124.89(17) . . ?
C5 C6 C1 115.95(18) . . ?
C5 C6 C7 119.05(18) . . ?
O1 C1 C2 117.75(17) . . ?
O1 C1 C6 118.98(17) . . ?
C6 C1 C2 123.04(18) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.47(18) . . ?
C43 C44 H44 120.3 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.07(18) . . ?
C18 C17 H17 119.0 . . ?
N2 C50 C49 121.02(19) . . ?
N2 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 C39 125.20(17) . . ?
C29 C30 C31 116.46(19) . . ?
C31 C30 C39 118.32(18) . . ?
C19 C18 C17 119.73(19) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.57(19) . . ?
C47 C46 H46 120.2 . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 C2 121.84(19) . . ?
C4 C3 H3A 119.1 . . ?
N2 C51 C52 120.46(19) . . ?
N2 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.0 . . ?
C27 C25 C16 116.48(16) . . ?
C27 C25 C28 106.00(17) . . ?
C28 C25 C16 107.43(16) . . ?
C26 C25 C16 109.36(17) . . ?
C26 C25 C27 108.37(17) . . ?
C26 C25 C28 108.95(17) . . ?
C29 C34 C35 124.96(18) . . ?
C33 C34 C29 115.99(19) . . ?
C33 C34 C35 119.02(18) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C39 C30 112.99(17) . . ?
C40 C39 C42 105.30(18) . . ?
C41 C39 C30 110.00(17) . . ?
C41 C39 C40 110.77(18) . . ?
C41 C39 C42 108.10(19) . . ?
C42 C39 C30 109.46(18) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 C2 110.80(17) . . ?
C12 C11 C13 109.85(18) . . ?
C13 C11 C2 111.73(16) . . ?
C14 C11 C2 110.10(17) . . ?
C14 C11 C12 107.55(18) . . ?
C14 C11 C13 106.65(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 C5 119.62(19) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.1(2) . . ?
C32 C33 H33 118.9 . . ?
C36 C35 C34 112.88(17) . . ?
C36 C35 C38 105.63(18) . . ?
C38 C35 C34 109.86(18) . . ?
C37 C35 C34 109.95(18) . . ?
C37 C35 C36 109.95(19) . . ?
C37 C35 C38 108.40(19) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C7 C6 112.20(18) . . ?
C8 C7 C9 110.83(18) . . ?
C8 C7 C10 105.7(2) . . ?
C9 C7 C6 110.72(19) . . ?
C9 C7 C10 107.8(2) . . ?
C10 C7 C6 109.39(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1M C2M H2MA 109.5 . . ?
O1M C2M H2MB 109.5 . . ?
O1M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O24 H24 O1M 0.824(16) 1.770(17) 2.589(2) 172(2) .
O3 H3 O33 0.855(16) 1.623(17) 2.4701(19) 171(2) 2_756
O34 H34 O2 0.836(16) 1.710(17) 2.546(2) 177(3) 2_756
O4 H4 O23 0.858(16) 1.607(17) 2.463(2) 176(3) 1_545
N1 H1 O22 0.887(16) 1.763(16) 2.647(2) 174(2) 2_767
N2 H2 O32 0.895(16) 1.638(16) 2.527(2) 171(2) .
O1M H1M O22 0.95(3) 2.29(3) 3.099(2) 142(3) 2_667

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 O21 C15 C20 89.94(18) . . . . ?
P2 O21 C15 C16 -91.58(18) . . . . ?
P3 O31 C29 C30 93.0(2) . . . . ?
P3 O31 C29 C34 -91.3(2) . . . . ?
P1 O1 C1 C2 95.0(2) . . . . ?
P1 O1 C1 C6 -90.4(2) . . . . ?
O21 C15 C20 C19 -169.74(16) . . . . ?
O21 C15 C20 C21 14.3(3) . . . . ?
O21 C15 C16 C17 169.64(16) . . . . ?
O21 C15 C16 C25 -14.4(3) . . . . ?
O24 P2 O21 C15 -171.51(13) . . . . ?
O3 P1 O1 C1 110.36(16) . . . . ?
O31 C29 C30 C39 9.9(3) . . . . ?
O31 C29 C30 C31 -172.17(17) . . . . ?
O31 C29 C34 C33 172.00(17) . . . . ?
O31 C29 C34 C35 -9.8(3) . . . . ?
O22 P2 O21 C15 -58.98(15) . . . . ?
O33 P3 O31 C29 128.38(15) . . . . ?
O32 P3 O31 C29 3.74(18) . . . . ?
O2 P1 O1 C1 -129.09(16) . . . . ?
O34 P3 O31 C29 -115.18(16) . . . . ?
O4 P1 O1 C1 -6.20(18) . . . . ?
O23 P2 O21 C15 69.71(15) . . . . ?
N1 C43 C44 C45 -0.6(3) . . . . ?
N1 C47 C46 C45 -0.9(3) . . . . ?
C15 C20 C21 C22 11.0(3) . . . . ?
C15 C20 C21 C24 -112.8(2) . . . . ?
C15 C20 C21 C23 129.1(2) . . . . ?
C15 C16 C17 C18 3.6(3) . . . . ?
C15 C16 C25 C27 -3.0(3) . . . . ?
C15 C16 C25 C28 -121.7(2) . . . . ?
C15 C16 C25 C26 120.2(2) . . . . ?
C19 C20 C21 C22 -164.93(17) . . . . ?
C19 C20 C21 C24 71.3(2) . . . . ?
C19 C20 C21 C23 -46.8(2) . . . . ?
C20 C15 C16 C17 -12.0(3) . . . . ?
C20 C15 C16 C25 163.99(19) . . . . ?
C20 C19 C18 C17 -4.4(3) . . . . ?
C48 C45 C44 C43 177.85(18) . . . . ?
C48 C45 C46 C47 -177.14(18) . . . . ?
C48 C52 C51 N2 -0.5(3) . . . . ?
C48 C49 C50 N2 0.7(3) . . . . ?
C45 C48 C52 C51 179.59(19) . . . . ?
C45 C48 C49 C50 -179.68(18) . . . . ?
C43 N1 C47 C46 -0.8(3) . . . . ?
C16 C15 C20 C19 11.8(3) . . . . ?
C16 C15 C20 C21 -164.12(18) . . . . ?
C16 C17 C18 C19 4.3(3) . . . . ?
C52 C48 C45 C44 -150.75(19) . . . . ?
C52 C48 C45 C46 28.1(3) . . . . ?
C52 C48 C49 C50 -0.6(3) . . . . ?
C49 C48 C45 C44 28.3(3) . . . . ?
C49 C48 C45 C46 -152.80(19) . . . . ?
C49 C48 C52 C51 0.5(3) . . . . ?
C2 C3 C4 C5 -5.4(3) . . . . ?
C47 N1 C43 C44 1.5(3) . . . . ?
C29 C30 C39 C40 32.5(3) . . . . ?
C29 C30 C39 C41 -91.9(2) . . . . ?
C29 C30 C39 C42 149.5(2) . . . . ?
C29 C30 C31 C32 -3.3(3) . . . . ?
C29 C34 C33 C32 3.6(3) . . . . ?
C29 C34 C35 C36 -33.4(3) . . . . ?
C29 C34 C35 C38 -151.0(2) . . . . ?
C29 C34 C35 C37 89.8(2) . . . . ?
C6 C5 C4 C3 4.0(3) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C1 C2 C11 C12 -83.3(2) . . . . ?
C1 C2 C11 C13 39.5(3) . . . . ?
C1 C2 C11 C14 157.8(2) . . . . ?
C1 C6 C5 C4 5.0(3) . . . . ?
C1 C6 C7 C8 -34.9(3) . . . . ?
C1 C6 C7 C9 89.5(2) . . . . ?
C1 C6 C7 C10 -151.9(2) . . . . ?
C44 C45 C46 C47 1.8(3) . . . . ?
C17 C16 C25 C27 172.91(17) . . . . ?
C17 C16 C25 C28 54.3(2) . . . . ?
C17 C16 C25 C26 -63.8(2) . . . . ?
C50 N2 C51 C52 0.6(3) . . . . ?
C30 C29 C34 C33 -12.5(3) . . . . ?
C30 C29 C34 C35 165.70(19) . . . . ?
C30 C31 C32 C33 -5.0(3) . . . . ?
C18 C19 C20 C15 -3.3(3) . . . . ?
C18 C19 C20 C21 173.08(18) . . . . ?
C46 C45 C44 C43 -1.1(3) . . . . ?
C3 C2 C1 O1 -173.54(17) . . . . ?
C3 C2 C1 C6 12.1(3) . . . . ?
C3 C2 C11 C12 99.6(2) . . . . ?
C3 C2 C11 C13 -137.5(2) . . . . ?
C3 C2 C11 C14 -19.2(3) . . . . ?
C51 N2 C50 C49 -0.7(3) . . . . ?
C5 C6 C1 O1 172.39(17) . . . . ?
C5 C6 C1 C2 -13.3(3) . . . . ?
C5 C6 C7 C8 141.2(2) . . . . ?
C5 C6 C7 C9 -94.4(2) . . . . ?
C5 C6 C7 C10 24.2(3) . . . . ?
C25 C16 C17 C18 -172.84(18) . . . . ?
C34 C29 C30 C39 -165.65(19) . . . . ?
C34 C29 C30 C31 12.3(3) . . . . ?
C34 C33 C32 C31 4.8(3) . . . . ?
C39 C30 C31 C32 174.8(2) . . . . ?
C11 C2 C1 O1 9.3(3) . . . . ?
C11 C2 C1 C6 -165.02(19) . . . . ?
C11 C2 C3 C4 174.89(19) . . . . ?
C33 C34 C35 C36 144.7(2) . . . . ?
C33 C34 C35 C38 27.1(3) . . . . ?
C33 C34 C35 C37 -92.1(2) . . . . ?
C35 C34 C33 C32 -174.6(2) . . . . ?
C31 C30 C39 C40 -145.4(2) . . . . ?
C31 C30 C39 C41 90.2(2) . . . . ?
C31 C30 C39 C42 -28.4(3) . . . . ?
C7 C6 C1 O1 -11.4(3) . . . . ?
C7 C6 C1 C2 162.87(19) . . . . ?
C7 C6 C5 C4 -171.5(2) . . . . ?

####################################################################### 
# 
# 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_newrm006-final
_database_code_depnum_ccdc_archive 'CCDC 2149473'
loop_
_audit_author_name
_audit_author_address
'Prapakaran Tulasi'
;IIT Bombay
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H17 O4 P, C4 H12 N2'
_chemical_formula_sum            'C16 H29 N2 O4 P'
_chemical_formula_weight         344.38
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.424(7)
_cell_length_b                   13.039(2)
_cell_length_c                   25.626(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3817(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    47904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.179
_cell_measurement_theta_min      3.125
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            47904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.179
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2748
_reflns_number_total             5642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      5.066
_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)+(0.0785P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1A = N1-H1B = N2-H3 = N2-H2B
 0.88 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C7(H7)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.65854(5) 0.64610(4) 0.69666(2) 0.02700(16) Uani 1 1 d . . . . .
O4 O 0.53984(13) 0.64289(12) 0.72356(7) 0.0330(4) Uani 1 1 d . . . . .
O1 O 0.63111(14) 0.65189(12) 0.63401(6) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.72701(14) 0.54999(12) 0.70681(7) 0.0370(4) Uani 1 1 d . . . . .
O3 O 0.72075(13) 0.74541(12) 0.70577(7) 0.0383(4) Uani 1 1 d . . . . .
N2 N 1.07481(18) 0.97740(16) 0.75470(9) 0.0375(5) Uani 1 1 d D . . . .
N1 N 0.92056(18) 0.80668(16) 0.74195(9) 0.0374(5) Uani 1 1 d D . . . .
C9 C 0.6438(2) 0.4965(2) 0.58428(10) 0.0402(6) Uani 1 1 d . . . . .
C1 C 0.5751(2) 0.57268(19) 0.60747(9) 0.0344(6) Uani 1 1 d . . . . .
C15 C 1.0158(2) 0.9309(2) 0.80037(11) 0.0372(6) Uani 1 1 d . . . . .
H15A H 1.0013 0.9830 0.8266 0.045 Uiso 1 1 calc R . . . .
H15B H 1.0657 0.8786 0.8156 0.045 Uiso 1 1 calc R . . . .
C13 C 0.9799(2) 0.8542(2) 0.69644(10) 0.0385(6) Uani 1 1 d . . . . .
H13A H 0.9299 0.9066 0.6814 0.046 Uiso 1 1 calc R . . . .
H13B H 0.9944 0.8025 0.6700 0.046 Uiso 1 1 calc R . . . .
C14 C 1.0939(2) 0.90131(19) 0.71325(11) 0.0378(6) Uani 1 1 d . . . . .
H14A H 1.1459 0.8480 0.7259 0.045 Uiso 1 1 calc R . . . .
H14B H 1.1309 0.9341 0.6836 0.045 Uiso 1 1 calc R . . . .
C10 C 0.7761(3) 0.5043(2) 0.58482(11) 0.0495(7) Uani 1 1 d . . . . .
H10 H 0.7998 0.5247 0.6201 0.059 Uiso 1 1 calc R . . . .
C16 C 0.9012(2) 0.88351(19) 0.78331(11) 0.0375(6) Uani 1 1 d . . . . .
H16A H 0.8637 0.8511 0.8130 0.045 Uiso 1 1 calc R . . . .
H16B H 0.8494 0.9368 0.7704 0.045 Uiso 1 1 calc R . . . .
C2 C 0.4533(2) 0.5760(2) 0.60170(10) 0.0408(6) Uani 1 1 d . . . . .
C3 C 0.3836(2) 0.6686(2) 0.61894(12) 0.0507(8) Uani 1 1 d . . . . .
H3 H 0.4311 0.7056 0.6446 0.061 Uiso 1 1 calc DR . . . .
C6 C 0.4004(3) 0.4948(2) 0.57545(11) 0.0546(8) Uani 1 1 d . . . . .
H6 H 0.3195 0.4943 0.5715 0.065 Uiso 1 1 calc R . . . .
C8 C 0.5850(3) 0.4170(2) 0.55938(12) 0.0533(8) Uani 1 1 d . . . . .
H8 H 0.6280 0.3633 0.5451 0.064 Uiso 1 1 calc R . . . .
C7 C 0.4650(3) 0.4156(2) 0.55538(13) 0.0608(9) Uani 1 1 d . . . . .
H7 H 0.4277 0.3609 0.5390 0.073 Uiso 1 1 calc R . . . .
C11 C 0.8153(3) 0.5890(3) 0.54734(17) 0.0842(12) Uani 1 1 d . . . . .
H11A H 0.7972 0.5693 0.5122 0.126 Uiso 1 1 calc GR . . . .
H11B H 0.8981 0.5993 0.5507 0.126 Uiso 1 1 calc GR . . . .
H11C H 0.7750 0.6515 0.5557 0.126 Uiso 1 1 calc GR . . . .
C5 C 0.3640(4) 0.7403(3) 0.57309(14) 0.0814(11) Uani 1 1 d . . . . .
H5A H 0.4381 0.7582 0.5579 0.122 Uiso 1 1 calc GR . . . .
H5B H 0.3252 0.8013 0.5849 0.122 Uiso 1 1 calc GR . . . .
H5C H 0.3164 0.7067 0.5474 0.122 Uiso 1 1 calc GR . . . .
C4 C 0.2673(3) 0.6429(3) 0.64500(18) 0.0904(13) Uani 1 1 d . . . . .
H4A H 0.2194 0.6045 0.6212 0.136 Uiso 1 1 calc GR . . . .
H4B H 0.2278 0.7052 0.6544 0.136 Uiso 1 1 calc GR . . . .
H4C H 0.2814 0.6028 0.6758 0.136 Uiso 1 1 calc GR . . . .
C12 C 0.8393(3) 0.4050(3) 0.57177(16) 0.0868(12) Uani 1 1 d . . . . .
H12A H 0.8140 0.3520 0.5952 0.130 Uiso 1 1 calc GR . . . .
H12B H 0.9221 0.4148 0.5753 0.130 Uiso 1 1 calc GR . . . .
H12C H 0.8215 0.3854 0.5365 0.130 Uiso 1 1 calc GR . . . .
H2A H 1.025(4) 1.036(3) 0.7396(15) 0.104 Uiso 1 1 d R . . . .
H2B H 1.141(2) 1.002(3) 0.7682(15) 0.104 Uiso 1 1 d DR . . . .
H1A H 0.962(3) 0.751(2) 0.7555(14) 0.104 Uiso 1 1 d DR . . . .
H1B H 0.850(2) 0.780(3) 0.7319(15) 0.104 Uiso 1 1 d DR . . . .


_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 O4 1.5218(18) . ?
P1 O1 1.6375(18) . ?
P1 O2 1.4999(16) . ?
P1 O3 1.4956(16) . ?
O1 C1 1.392(3) . ?
N2 C15 1.481(3) . ?
N2 C14 1.470(3) . ?
N2 H2A 1.02(4) . ?
N2 H2B 0.891(19) . ?
N1 C13 1.485(3) . ?
N1 C16 1.475(3) . ?
N1 H1A 0.933(18) . ?
N1 H1B 0.920(19) . ?
C9 C1 1.398(3) . ?
C9 C10 1.515(4) . ?
C9 C8 1.390(4) . ?
C1 C2 1.400(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.512(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C11 1.530(5) . ?
C10 C12 1.520(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C2 C3 1.512(4) . ?
C2 C6 1.393(4) . ?
C3 H3 0.9800 . ?
C3 C5 1.518(4) . ?
C3 C4 1.524(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(4) . ?
C7 H7 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 P1 O1 105.96(9) . . ?
O2 P1 O4 111.29(10) . . ?
O2 P1 O1 107.96(9) . . ?
O3 P1 O4 112.11(10) . . ?
O3 P1 O1 101.77(9) . . ?
O3 P1 O2 116.66(10) . . ?
C1 O1 P1 122.18(15) . . ?
C15 N2 H2A 111(2) . . ?
C15 N2 H2B 103(3) . . ?
C14 N2 C15 111.2(2) . . ?
C14 N2 H2A 108(2) . . ?
C14 N2 H2B 113(3) . . ?
H2A N2 H2B 110(3) . . ?
C13 N1 H1A 113(2) . . ?
C13 N1 H1B 110(3) . . ?
C16 N1 C13 110.5(2) . . ?
C16 N1 H1A 110(2) . . ?
C16 N1 H1B 109(3) . . ?
H1A N1 H1B 105(3) . . ?
C1 C9 C10 120.5(2) . . ?
C8 C9 C1 117.0(3) . . ?
C8 C9 C10 122.4(3) . . ?
O1 C1 C9 118.5(2) . . ?
O1 C1 C2 119.0(2) . . ?
C9 C1 C2 122.3(2) . . ?
N2 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
N2 C15 C16 109.5(2) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
N1 C13 C14 109.9(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N2 C14 C13 110.8(2) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C9 C10 H10 107.6 . . ?
C9 C10 C11 109.6(3) . . ?
C9 C10 C12 114.5(3) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.8(3) . . ?
N1 C16 C15 110.8(2) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C1 C2 C3 121.2(2) . . ?
C6 C2 C1 117.3(3) . . ?
C6 C2 C3 121.3(3) . . ?
C2 C3 H3 107.3 . . ?
C2 C3 C5 110.0(3) . . ?
C2 C3 C4 114.3(3) . . ?
C5 C3 H3 107.3 . . ?
C5 C3 C4 110.3(3) . . ?
C4 C3 H3 107.3 . . ?
C2 C6 H6 119.3 . . ?
C7 C6 C2 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8 119.2 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15B O3 0.97 2.54 3.370(3) 143.4 6_657
C14 H14A O3 0.97 2.36 3.246(3) 150.9 6_657
C16 H16B O2 0.97 2.37 3.271(3) 155.0 8_765
N2 H2A O4 1.02(4) 1.64(4) 2.647(3) 169(4) 8_765
N2 H2B O2 0.891(19) 1.754(19) 2.645(3) 178(4) 3_756
N1 H1A O4 0.933(18) 1.752(19) 2.683(3) 176(4) 6_657
N1 H1B O3 0.920(19) 1.68(2) 2.590(3) 171(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 O1 C1 C9 -91.7(2) . . . . ?
P1 O1 C1 C2 92.9(2) . . . . ?
O4 P1 O1 C1 -64.16(18) . . . . ?
O1 C1 C2 C3 6.1(4) . . . . ?
O1 C1 C2 C6 -179.3(2) . . . . ?
O2 P1 O1 C1 55.17(19) . . . . ?
O3 P1 O1 C1 178.49(17) . . . . ?
N2 C15 C16 N1 57.3(3) . . . . ?
N1 C13 C14 N2 -57.3(3) . . . . ?
C9 C1 C2 C3 -169.1(3) . . . . ?
C9 C1 C2 C6 5.5(4) . . . . ?
C9 C8 C7 C6 1.1(5) . . . . ?
C1 C9 C10 C11 -71.9(3) . . . . ?
C1 C9 C10 C12 164.3(3) . . . . ?
C1 C9 C8 C7 3.1(4) . . . . ?
C1 C2 C3 C5 95.0(3) . . . . ?
C1 C2 C3 C4 -140.3(3) . . . . ?
C1 C2 C6 C7 -1.0(4) . . . . ?
C15 N2 C14 C13 57.9(3) . . . . ?
C13 N1 C16 C15 -58.1(3) . . . . ?
C14 N2 C15 C16 -57.1(3) . . . . ?
C10 C9 C1 O1 -4.3(4) . . . . ?
C10 C9 C1 C2 171.0(2) . . . . ?
C10 C9 C8 C7 -174.3(3) . . . . ?
C16 N1 C13 C14 57.5(3) . . . . ?
C2 C6 C7 C8 -2.2(5) . . . . ?
C3 C2 C6 C7 173.6(3) . . . . ?
C6 C2 C3 C5 -79.4(4) . . . . ?
C6 C2 C3 C4 45.3(4) . . . . ?
C8 C9 C1 O1 178.2(2) . . . . ?
C8 C9 C1 C2 -6.5(4) . . . . ?
C8 C9 C10 C11 105.4(3) . . . . ?
C8 C9 C10 C12 -18.3(4) . . . . ?


_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_rm_tp_8_150_autored
_database_code_depnum_ccdc_archive 'CCDC 2149416'
loop_
_audit_author_name
_audit_author_address
'Prapakaran Tulasi'
;IIT Bombay
India
;
_audit_update_record             
;
2022-01-31 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H22 O4 P, C6 H13 N2'
_chemical_formula_sum            'C20 H35 N2 O4 P'
_chemical_formula_weight         398.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 N2 O4 P'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.7198(4)
_cell_length_b                   15.6597(3)
_cell_length_c                   27.7238(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.019(2)
_cell_angle_gamma                90
_cell_volume                     8403.4(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12157
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0100
_cell_measurement_theta_min      2.4670
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.178
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            184163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -54.27 145.73   1.00    5.00  81.87  -8.99  31.50    --   200
  2  ω    -99.96  16.04   1.00    5.00    --   -8.99 -59.25  92.08  116
  3  φ   -123.80 108.20   1.00    5.00  16.67  -8.99 -59.25    --   232
  4  ω    -99.96  16.04   1.00    5.00    --   -8.99 -59.25  20.08  116
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158233000
_diffrn_orient_matrix_UB_12      -0.0347598000
_diffrn_orient_matrix_UB_13      0.0142648000
_diffrn_orient_matrix_UB_21      0.0024062000
_diffrn_orient_matrix_UB_22      0.0249304000
_diffrn_orient_matrix_UB_23      0.0216195000
_diffrn_orient_matrix_UB_31      -0.0329666000
_diffrn_orient_matrix_UB_32      -0.0148789000
_diffrn_orient_matrix_UB_33      0.0029030000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11726
_reflns_number_total             18534
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         18534
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      3.654
_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)+(0.0841P)²+0.8624P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1716
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O14-H14 = O24-H24 = O34-H34 = O44-H44
 0.84 with sigma of 0.02
 N2-H2 = N4-H4A = N6-H6 = N8-H8
 0.88 with sigma of 0.02
 C14N-H14D = C14N-H14E = C20N-H20A = C20N-H20B = C10N-H10D = C10N-H10E = C13N-
 H13D = C9N-H9NA = C9N-H9NB = C2N-H2NA = C2N-H2NB = C1N-H1NA = C1N-H1NB = C22N-
 H22D = C8N-H3NB = C16N-H16A = C23N-H23D = C3N-H3NB
 0.99 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C14N(H14D,H14E), C20N(H20A,H20B), C10N(H10D,H10E), C13N(H13D,H13E), C9N(H9NA,
 H9NB), C2N(H2NA,H2NB), C19N(H19A,H19B), C18N(H18A,H18B), C17N(H17A,H17B),
 C1N(H1NA,H1NB), C22N(H22D,H22E), C12N(H12D,H12E), C15N(H15A,H15B), C7N(H7NA,
 H7NB), C8N(H8NA,H8NB), C16N(H16A,H16B), C23N(H23D,H23E), C11N(H11A,H11B),
 C3N(H3NA,H3NB), C21N(H21A,H21B), C4N(H4NA,H4NB), C24N(H24D,H24E), C6N(H6NA,
 H6NB), C5N(H5NA,H5NB)
3.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C3(H3), C45(H45), C17(H17), C47(H47), C31(H31), C5(H5), C46(H46),
 C18(H18), C32(H32), C19(H19), C4(H4)
3.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C), C51(H51A,H51B,
 H51C), C13(H13A,H13B,H13C), C41(H41A,H41B,H41C), C28(H28A,H28B,H28C), C36(H36A,
 H36B,H36C), C52(H52A,H52B,H52C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C),
 C8(H8A,H8B,H8C), C42(H42A,H42B,H42C), C14(H14A,H14B,H14C), C50(H50A,H50B,H50C),
  C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C56(H56A,H56B,H56C), C12(H12A,H12B,
 H12C), C55(H55A,H55B,H55C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C54(H54A,
 H54B,H54C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.02340(2) 0.33560(3) 0.41502(2) 0.01768(13) Uani 1 1 d . . . . .
P2 P -0.23002(2) 0.16226(3) 0.08461(2) 0.01736(13) Uani 1 1 d . . . . .
P3 P 0.27039(2) 0.15231(3) 0.09008(2) 0.01853(13) Uani 1 1 d . . . . .
P4 P 0.02570(2) -0.15996(3) 0.09289(2) 0.02063(13) Uani 1 1 d . . . . .
O21 O -0.19254(6) 0.22084(8) 0.13106(5) 0.0171(3) Uani 1 1 d . . . . .
O31 O 0.30619(6) 0.21629(8) 0.13417(5) 0.0177(3) Uani 1 1 d . . . . .
O41 O 0.06025(6) -0.22413(8) 0.13733(5) 0.0177(3) Uani 1 1 d . . . . .
O11 O -0.05791(6) 0.27441(8) 0.36915(5) 0.0174(3) Uani 1 1 d . . . . .
O24 O -0.28086(6) 0.10351(8) 0.10655(5) 0.0218(3) Uani 1 1 d D . . . .
H24 H -0.3224(8) 0.1241(12) 0.1025(8) 0.026 Uiso 1 1 d DR . . . .
O14 O 0.02646(6) 0.39646(8) 0.39388(5) 0.0220(3) Uani 1 1 d D . . . .
H14 H 0.0688(8) 0.3764(12) 0.3997(8) 0.026 Uiso 1 1 d DR . . . .
O23 O -0.17174(6) 0.10815(8) 0.07440(5) 0.0242(3) Uani 1 1 d . . . . .
O13 O -0.08447(6) 0.38697(9) 0.42352(5) 0.0280(3) Uani 1 1 d . . . . .
O33 O 0.32431(6) 0.14564(9) 0.05904(5) 0.0286(4) Uani 1 1 d . . . . .
O32 O 0.24603(7) 0.07291(9) 0.11037(5) 0.0306(4) Uani 1 1 d . . . . .
O34 O 0.20737(6) 0.20385(9) 0.06117(5) 0.0245(3) Uani 1 1 d D . . . .
H34 H 0.1674(9) 0.1862(13) 0.0690(8) 0.029 Uiso 1 1 d DR . . . .
O22 O -0.26800(7) 0.21611(9) 0.04453(5) 0.0276(3) Uani 1 1 d . . . . .
O12 O 0.01450(7) 0.28414(9) 0.45628(5) 0.0286(3) Uani 1 1 d . . . . .
O44 O -0.03740(7) -0.21085(9) 0.06402(5) 0.0261(3) Uani 1 1 d D . . . .
H44 H -0.0755(9) -0.1938(13) 0.0725(8) 0.031 Uiso 1 1 d DR . . . .
O42 O 0.00242(9) -0.08030(9) 0.11301(6) 0.0394(4) Uani 1 1 d . . . . .
O43 O 0.07951(7) -0.15581(11) 0.06179(6) 0.0370(4) Uani 1 1 d . . . . .
N6 N 0.28712(8) 0.33899(10) 0.42035(6) 0.0204(4) Uani 1 1 d D . . . .
H6 H 0.3332(8) 0.3350(12) 0.4258(7) 0.024 Uiso 1 1 d DR . . . .
N4 N 0.04221(8) 0.65451(10) 0.42130(6) 0.0202(4) Uani 1 1 d D . . . .
H4A H 0.0884(8) 0.6568(12) 0.4274(7) 0.024 Uiso 1 1 d DR . . . .
N3 N -0.08782(8) 0.64350(11) 0.40646(6) 0.0229(4) Uani 1 1 d . . . . .
N2 N -0.21265(8) 0.35118(11) 0.41653(6) 0.0224(4) Uani 1 1 d D . . . .
H2 H -0.1680(8) 0.3633(13) 0.4173(8) 0.027 Uiso 1 1 d DR . . . .
N8 N -0.04212(8) 0.14257(10) 0.08137(6) 0.0219(4) Uani 1 1 d D . . . .
H8 H -0.0863(8) 0.1313(12) 0.0798(8) 0.026 Uiso 1 1 d DR . . . .
N5 N 0.15751(8) 0.35656(10) 0.40706(6) 0.0229(4) Uani 1 1 d . . . . .
N7 N 0.08331(8) 0.16866(11) 0.07827(7) 0.0266(4) Uani 1 1 d . . . . .
N1 N -0.33843(8) 0.32242(11) 0.41756(7) 0.0284(4) Uani 1 1 d . . . . .
C29 C 0.26630(9) 0.25945(12) 0.16261(7) 0.0170(4) Uani 1 1 d . . . . .
C14N C 0.27009(9) 0.40785(12) 0.45350(7) 0.0199(4) Uani 1 1 d D . . . .
H14D H 0.2885 0.4633 0.4446 0.024 Uiso 1 1 calc DR . . . .
H14E H 0.2912 0.3948 0.4880 0.024 Uiso 1 1 calc DR . . . .
C20 C -0.24380(9) 0.21730(12) 0.20315(7) 0.0202(4) Uani 1 1 d . . . . .
C30 C 0.25408(9) 0.22149(12) 0.20660(7) 0.0184(4) Uani 1 1 d . . . . .
C20N C -0.02003(9) 0.08062(12) 0.04630(7) 0.0213(4) Uani 1 1 d D . . . .
H20A H -0.0467 0.0903 0.0127 0.026 Uiso 1 1 calc DR . . . .
H20B H -0.0284 0.0214 0.0561 0.026 Uiso 1 1 calc DR . . . .
C10N C 0.02179(9) 0.58714(12) 0.45404(7) 0.0214(4) Uani 1 1 d D . . . .
H10D H 0.0443 0.5979 0.4886 0.026 Uiso 1 1 calc DR . . . .
H10E H 0.0364 0.5302 0.4443 0.026 Uiso 1 1 calc DR . . . .
C1 C -0.01683(9) 0.23190(11) 0.34119(7) 0.0173(4) Uani 1 1 d . . . . .
C43 C 0.01955(9) -0.26631(11) 0.16574(7) 0.0170(4) Uani 1 1 d . . . . .
C13N C 0.19113(9) 0.41267(12) 0.44764(7) 0.0219(4) Uani 1 1 d D . . . .
H13D H 0.1774 0.3948 0.4786 0.026 Uiso 1 1 calc DR . . . .
H13E H 0.1757 0.4723 0.4407 0.026 Uiso 1 1 calc R . . . .
C2 C 0.00793(9) 0.14925(12) 0.35576(8) 0.0203(4) Uani 1 1 d . . . . .
C35 C 0.26085(10) 0.39721(12) 0.10527(8) 0.0232(4) Uani 1 1 d . . . . .
C9N C -0.05719(9) 0.59004(12) 0.44892(8) 0.0225(4) Uani 1 1 d D . . . .
H9NA H -0.0762 0.5314 0.4443 0.027 Uiso 1 1 calc DR . . . .
H9NB H -0.0692 0.6138 0.4793 0.027 Uiso 1 1 calc DR . . . .
C6 C -0.00402(9) 0.27233(12) 0.29826(7) 0.0206(4) Uani 1 1 d . . . . .
C15 C -0.23208(9) 0.26120(11) 0.16086(7) 0.0178(4) Uani 1 1 d . . . . .
C16 C -0.25672(9) 0.34462(12) 0.14900(8) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.24113(9) 0.34169(12) 0.14690(8) 0.0209(4) Uani 1 1 d . . . . .
C2N C -0.23862(10) 0.41781(12) 0.44672(8) 0.0252(5) Uani 1 1 d D . . . .
H2NA H -0.2340 0.4750 0.4325 0.030 Uiso 1 1 calc DR . . . .
H2NB H -0.2114 0.4170 0.4806 0.030 Uiso 1 1 calc DR . . . .
C48 C 0.00771(9) -0.22758(12) 0.20950(7) 0.0185(4) Uani 1 1 d . . . . .
C11 C -0.01192(10) 0.09201(12) 0.39653(8) 0.0237(5) Uani 1 1 d . . . . .
C40 C 0.23325(10) 0.06485(12) 0.22089(8) 0.0241(5) Uani 1 1 d . . . . .
H40A H 0.1916 0.0805 0.2333 0.036 Uiso 1 1 calc GR . . . .
H40B H 0.2533 0.0129 0.2375 0.036 Uiso 1 1 calc GR . . . .
H40C H 0.2212 0.0545 0.1854 0.036 Uiso 1 1 calc GR . . . .
C19N C 0.05728(10) 0.09455(13) 0.04748(8) 0.0257(5) Uani 1 1 d . . . . .
H19A H 0.0832 0.0428 0.0607 0.031 Uiso 1 1 calc R . . . .
H19B H 0.0650 0.1040 0.0136 0.031 Uiso 1 1 calc R . . . .
C25 C -0.23809(10) 0.40439(12) 0.10868(8) 0.0238(5) Uani 1 1 d . . . . .
C53 C 0.01284(10) -0.40440(12) 0.10840(8) 0.0243(5) Uani 1 1 d . . . . .
C33 C 0.19517(10) 0.37914(13) 0.17316(8) 0.0261(5) Uani 1 1 d . . . . .
H33 H 0.1757 0.4331 0.1629 0.031 Uiso 1 1 calc R . . . .
C22 C -0.26575(10) 0.06216(12) 0.22119(8) 0.0255(5) Uani 1 1 d . . . . .
H22A H -0.3022 0.0808 0.2384 0.038 Uiso 1 1 calc GR . . . .
H22B H -0.2446 0.0096 0.2363 0.038 Uiso 1 1 calc GR . . . .
H22C H -0.2857 0.0514 0.1866 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.01392(10) 0.42823(12) 0.27912(8) 0.0254(5) Uani 1 1 d . . . . .
H9A H 0.0295 0.4414 0.3140 0.038 Uiso 1 1 calc GR . . . .
H9B H -0.0079 0.4789 0.2620 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.0536 0.4113 0.2648 0.038 Uiso 1 1 calc GR . . . .
C44 C -0.00622(9) -0.34811(12) 0.15007(7) 0.0203(4) Uani 1 1 d . . . . .
C18N C 0.26078(9) 0.36327(14) 0.36824(7) 0.0241(5) Uani 1 1 d . . . . .
H18A H 0.2699 0.3169 0.3461 0.029 Uiso 1 1 calc R . . . .
H18B H 0.2843 0.4156 0.3600 0.029 Uiso 1 1 calc R . . . .
C3 C 0.05548(10) 0.11430(13) 0.32980(8) 0.0262(5) Uani 1 1 d . . . . .
H3 H 0.0753 0.0602 0.3395 0.031 Uiso 1 1 calc R . . . .
C21 C -0.21050(9) 0.13227(12) 0.22476(7) 0.0223(4) Uani 1 1 d . . . . .
C45 C -0.05268(10) -0.38472(13) 0.17593(8) 0.0271(5) Uani 1 1 d . . . . .
H45 H -0.0730 -0.4382 0.1654 0.033 Uiso 1 1 calc R . . . .
C39 C 0.28603(9) 0.13798(12) 0.23105(7) 0.0213(4) Uani 1 1 d . . . . .
C17N C 0.18282(10) 0.37901(14) 0.36185(8) 0.0274(5) Uani 1 1 d . . . . .
H17A H 0.1728 0.4399 0.3539 0.033 Uiso 1 1 calc R . . . .
H17B H 0.1582 0.3442 0.3341 0.033 Uiso 1 1 calc R . . . .
C49 C 0.04007(9) -0.14424(12) 0.23353(7) 0.0218(4) Uani 1 1 d . . . . .
C51 C -0.01331(10) -0.07141(12) 0.22385(8) 0.0257(5) Uani 1 1 d . . . . .
H51A H -0.0270 -0.0621 0.1884 0.039 Uiso 1 1 calc GR . . . .
H51B H 0.0071 -0.0190 0.2396 0.039 Uiso 1 1 calc GR . . . .
H51C H -0.0540 -0.0869 0.2374 0.039 Uiso 1 1 calc GR . . . .
C7 C -0.03854(9) 0.35479(12) 0.27364(7) 0.0223(4) Uani 1 1 d . . . . .
C1N C -0.31490(10) 0.39902(13) 0.44723(8) 0.0267(5) Uani 1 1 d D . . . .
H1NA H -0.3209 0.3898 0.4815 0.032 Uiso 1 1 calc DR . . . .
H1NB H -0.3434 0.4487 0.4339 0.032 Uiso 1 1 calc DR . . . .
C22N C 0.00013(10) 0.12997(14) 0.13141(8) 0.0292(5) Uani 1 1 d D . . . .
H22D H -0.0042 0.0703 0.1423 0.035 Uiso 1 1 calc DR . . . .
H22E H -0.0161 0.1685 0.1551 0.035 Uiso 1 1 calc R . . . .
C13 C -0.07769(10) 0.11879(13) 0.41464(8) 0.0259(5) Uani 1 1 d . . . . .
H13A H -0.0688 0.1714 0.4339 0.039 Uiso 1 1 calc GR . . . .
H13B H -0.0913 0.0734 0.4352 0.039 Uiso 1 1 calc GR . . . .
H13C H -0.1150 0.1287 0.3863 0.039 Uiso 1 1 calc GR . . . .
C12N C 0.01606(10) 0.63047(15) 0.36910(7) 0.0286(5) Uani 1 1 d . . . . .
H12D H 0.0398 0.5784 0.3607 0.034 Uiso 1 1 calc R . . . .
H12E H 0.0249 0.6772 0.3470 0.034 Uiso 1 1 calc R . . . .
C17 C -0.30249(10) 0.37769(13) 0.17675(8) 0.0278(5) Uani 1 1 d . . . . .
H17 H -0.3223 0.4323 0.1686 0.033 Uiso 1 1 calc R . . . .
C15N C 0.17640(10) 0.26725(12) 0.42038(9) 0.0290(5) Uani 1 1 d . . . . .
H15A H 0.1564 0.2291 0.3928 0.035 Uiso 1 1 calc R . . . .
H15B H 0.1570 0.2506 0.4494 0.035 Uiso 1 1 calc R . . . .
C47 C -0.03923(10) -0.26959(13) 0.23329(8) 0.0246(5) Uani 1 1 d . . . . .
H47 H -0.0502 -0.2447 0.2621 0.030 Uiso 1 1 calc R . . . .
C31 C 0.20741(10) 0.26436(13) 0.23034(8) 0.0245(5) Uani 1 1 d . . . . .
H31 H 0.1962 0.2399 0.2592 0.029 Uiso 1 1 calc R . . . .
C5 C 0.04386(10) 0.23242(13) 0.27438(8) 0.0258(5) Uani 1 1 d . . . . .
H5 H 0.0555 0.2589 0.2462 0.031 Uiso 1 1 calc R . . . .
C41 C 0.30430(11) 0.15085(14) 0.28734(8) 0.0304(5) Uani 1 1 d . . . . .
H41A H 0.3347 0.2005 0.2949 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.3279 0.0999 0.3027 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.2619 0.1603 0.3001 0.046 Uiso 1 1 calc GR . . . .
C28 C -0.17390(10) 0.37898(13) 0.08831(8) 0.0259(5) Uani 1 1 d . . . . .
H28A H -0.1350 0.3695 0.1156 0.039 Uiso 1 1 calc GR . . . .
H28B H -0.1623 0.4248 0.0672 0.039 Uiso 1 1 calc GR . . . .
H28C H -0.1834 0.3263 0.0691 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.32188(10) 0.36551(13) 0.08291(8) 0.0280(5) Uani 1 1 d . . . . .
H36A H 0.3614 0.3533 0.1093 0.042 Uiso 1 1 calc GR . . . .
H36B H 0.3347 0.4096 0.0612 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.3085 0.3134 0.0639 0.042 Uiso 1 1 calc GR . . . .
C46 C -0.07014(10) -0.34546(13) 0.21660(8) 0.0283(5) Uani 1 1 d . . . . .
H46 H -0.1033 -0.3708 0.2329 0.034 Uiso 1 1 calc R . . . .
C18 C -0.32006(11) 0.33354(13) 0.21579(9) 0.0303(5) Uani 1 1 d . . . . .
H18 H -0.3527 0.3568 0.2333 0.036 Uiso 1 1 calc R . . . .
C52 C 0.10694(10) -0.11448(13) 0.21793(8) 0.0295(5) Uani 1 1 d . . . . .
H52A H 0.1398 -0.1620 0.2211 0.044 Uiso 1 1 calc GR . . . .
H52B H 0.1272 -0.0673 0.2391 0.044 Uiso 1 1 calc GR . . . .
H52C H 0.0965 -0.0952 0.1837 0.044 Uiso 1 1 calc GR . . . .
C24 C -0.15074(10) 0.09693(14) 0.20255(9) 0.0323(5) Uani 1 1 d . . . . .
H24A H -0.1682 0.0788 0.1686 0.048 Uiso 1 1 calc GR . . . .
H24B H -0.1301 0.0479 0.2219 0.048 Uiso 1 1 calc GR . . . .
H24C H -0.1157 0.1415 0.2029 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.19815(10) 0.40891(14) 0.06327(8) 0.0312(5) Uani 1 1 d . . . . .
H37A H 0.1848 0.3535 0.0479 0.047 Uiso 1 1 calc GR . . . .
H37B H 0.2103 0.4481 0.0387 0.047 Uiso 1 1 calc GR . . . .
H37C H 0.1594 0.4325 0.0765 0.047 Uiso 1 1 calc GR . . . .
C7N C -0.06660(10) 0.73297(13) 0.41731(9) 0.0311(5) Uani 1 1 d . . . . .
H7NA H -0.0883 0.7550 0.4442 0.037 Uiso 1 1 calc R . . . .
H7NB H -0.0823 0.7688 0.3879 0.037 Uiso 1 1 calc R . . . .
C8 C -0.10331(10) 0.38609(14) 0.29181(9) 0.0310(5) Uani 1 1 d . . . . .
H8A H -0.1365 0.3391 0.2901 0.047 Uiso 1 1 calc GR . . . .
H8B H -0.1244 0.4333 0.2710 0.047 Uiso 1 1 calc GR . . . .
H8C H -0.0902 0.4057 0.3259 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.17715(10) 0.34055(13) 0.21343(8) 0.0287(5) Uani 1 1 d . . . . .
H32 H 0.1440 0.3664 0.2295 0.034 Uiso 1 1 calc R . . . .
C19 C -0.28987(10) 0.25558(13) 0.22902(8) 0.0263(5) Uani 1 1 d . . . . .
H19 H -0.3008 0.2268 0.2567 0.032 Uiso 1 1 calc R . . . .
C42 C 0.35357(9) 0.10898(13) 0.21581(8) 0.0270(5) Uani 1 1 d . . . . .
H42A H 0.3437 0.0901 0.1815 0.040 Uiso 1 1 calc GR . . . .
H42B H 0.3738 0.0616 0.2369 0.040 Uiso 1 1 calc GR . . . .
H42C H 0.3862 0.1568 0.2194 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.04810(10) 0.08767(14) 0.44068(8) 0.0324(5) Uani 1 1 d . . . . .
H14A H 0.0900 0.0687 0.4297 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.0368 0.0472 0.4649 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.0559 0.1444 0.4557 0.049 Uiso 1 1 calc GR . . . .
C50 C 0.05889(11) -0.15658(14) 0.28991(8) 0.0311(5) Uani 1 1 d . . . . .
H50A H 0.0168 -0.1677 0.3028 0.047 Uiso 1 1 calc GR . . . .
H50B H 0.0812 -0.1047 0.3052 0.047 Uiso 1 1 calc GR . . . .
H50C H 0.0906 -0.2051 0.2975 0.047 Uiso 1 1 calc GR . . . .
C8N C 0.01271(10) 0.73802(12) 0.43255(8) 0.0266(5) Uani 1 1 d D . . . .
H8NA H 0.0308 0.7843 0.4142 0.032 Uiso 1 1 calc R . . . .
H8NB H 0.0259 0.7504 0.4681 0.032 Uiso 1 1 calc R . . . .
C26 C -0.29969(10) 0.41136(14) 0.06541(9) 0.0325(5) Uani 1 1 d . . . . .
H26A H -0.3081 0.3557 0.0492 0.049 Uiso 1 1 calc GR . . . .
H26B H -0.2893 0.4536 0.0418 0.049 Uiso 1 1 calc GR . . . .
H26C H -0.3409 0.4292 0.0777 0.049 Uiso 1 1 calc GR . . . .
C16N C 0.25530(10) 0.25649(12) 0.43202(8) 0.0273(5) Uani 1 1 d D . . . .
H16A H 0.2709 0.2422 0.4672 0.033 Uiso 1 1 calc DR . . . .
H16B H 0.2693 0.2097 0.4120 0.033 Uiso 1 1 calc R . . . .
C23N C 0.04178(10) 0.24438(13) 0.06071(9) 0.0324(5) Uani 1 1 d D . . . .
H23D H 0.0453 0.2562 0.0262 0.039 Uiso 1 1 calc DR . . . .
H23E H 0.0602 0.2945 0.0808 0.039 Uiso 1 1 calc R . . . .
C38 C 0.28215(11) 0.48644(13) 0.12707(9) 0.0339(5) Uani 1 1 d . . . . .
H38A H 0.2421 0.5143 0.1365 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.2988 0.5214 0.1024 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.3190 0.4802 0.1561 0.051 Uiso 1 1 calc GR . . . .
C11N C -0.06190(10) 0.61413(16) 0.36281(8) 0.0335(5) Uani 1 1 d . . . . .
H11A H -0.0865 0.6447 0.3333 0.040 Uiso 1 1 calc R . . . .
H11B H -0.0712 0.5523 0.3579 0.040 Uiso 1 1 calc R . . . .
C4 C 0.07455(11) 0.15597(13) 0.29042(9) 0.0304(5) Uani 1 1 d . . . . .
H4 H 0.1087 0.1319 0.2745 0.036 Uiso 1 1 calc R . . . .
C56 C -0.04976(11) -0.41497(14) 0.06641(8) 0.0341(5) Uani 1 1 d . . . . .
H56A H -0.0890 -0.4370 0.0796 0.051 Uiso 1 1 calc GR . . . .
H56B H -0.0383 -0.4551 0.0421 0.051 Uiso 1 1 calc GR . . . .
H56C H -0.0619 -0.3595 0.0508 0.051 Uiso 1 1 calc GR . . . .
C12 C -0.02575(11) 0.00055(13) 0.37570(9) 0.0346(6) Uani 1 1 d . . . . .
H12A H -0.0603 0.0027 0.3452 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.0429 -0.0352 0.3998 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.0173 -0.0238 0.3689 0.052 Uiso 1 1 calc GR . . . .
C55 C 0.07452(10) -0.37400(13) 0.08620(8) 0.0287(5) Uani 1 1 d . . . . .
H55A H 0.0618 -0.3219 0.0671 0.043 Uiso 1 1 calc GR . . . .
H55B H 0.0871 -0.4186 0.0647 0.043 Uiso 1 1 calc GR . . . .
H55C H 0.1140 -0.3622 0.1127 0.043 Uiso 1 1 calc GR . . . .
C3N C -0.29601(10) 0.24923(13) 0.43763(9) 0.0342(5) Uani 1 1 d D . . . .
H3NA H -0.3108 0.1981 0.4173 0.041 Uiso 1 1 calc R . . . .
H3NB H -0.3029 0.2375 0.4714 0.041 Uiso 1 1 calc DR . . . .
C27 C -0.22303(12) 0.49443(13) 0.13124(9) 0.0363(6) Uani 1 1 d . . . . .
H27A H -0.2656 0.5187 0.1388 0.054 Uiso 1 1 calc GR . . . .
H27B H -0.2059 0.5314 0.1077 0.054 Uiso 1 1 calc GR . . . .
H27C H -0.1881 0.4902 0.1615 0.054 Uiso 1 1 calc GR . . . .
C23 C -0.18059(12) 0.14632(15) 0.27985(8) 0.0368(6) Uani 1 1 d . . . . .
H23A H -0.1470 0.1931 0.2836 0.055 Uiso 1 1 calc GR . . . .
H23B H -0.1577 0.0939 0.2939 0.055 Uiso 1 1 calc GR . . . .
H23C H -0.2181 0.1608 0.2971 0.055 Uiso 1 1 calc GR . . . .
C21N C 0.07579(11) 0.14986(17) 0.12919(8) 0.0386(6) Uani 1 1 d . . . . .
H21A H 0.0916 0.1996 0.1504 0.046 Uiso 1 1 calc R . . . .
H21B H 0.1051 0.1003 0.1417 0.046 Uiso 1 1 calc R . . . .
C54 C 0.03283(12) -0.49390(13) 0.13035(9) 0.0364(6) Uani 1 1 d . . . . .
H54A H 0.0696 -0.4882 0.1594 0.055 Uiso 1 1 calc GR . . . .
H54B H 0.0492 -0.5294 0.1058 0.055 Uiso 1 1 calc GR . . . .
H54C H -0.0077 -0.5208 0.1397 0.055 Uiso 1 1 calc GR . . . .
C10 C -0.06219(11) 0.33722(14) 0.21819(8) 0.0346(5) Uani 1 1 d . . . . .
H10A H -0.0218 0.3246 0.2036 0.052 Uiso 1 1 calc GR . . . .
H10B H -0.0860 0.3876 0.2022 0.052 Uiso 1 1 calc GR . . . .
H10C H -0.0937 0.2883 0.2136 0.052 Uiso 1 1 calc GR . . . .
C4N C -0.21972(10) 0.26637(13) 0.43842(9) 0.0337(5) Uani 1 1 d . . . . .
H4NA H -0.1936 0.2650 0.4727 0.040 Uiso 1 1 calc R . . . .
H4NB H -0.2007 0.2218 0.4195 0.040 Uiso 1 1 calc R . . . .
C24N C -0.03423(10) 0.23091(13) 0.06398(9) 0.0319(5) Uani 1 1 d . . . . .
H24D H -0.0481 0.2725 0.0872 0.038 Uiso 1 1 calc R . . . .
H24E H -0.0640 0.2395 0.0313 0.038 Uiso 1 1 calc R . . . .
C6N C -0.25255(11) 0.35409(18) 0.36543(8) 0.0422(6) Uani 1 1 d . . . . .
H6NA H -0.2354 0.3099 0.3452 0.051 Uiso 1 1 calc R . . . .
H6NB H -0.2471 0.4106 0.3507 0.051 Uiso 1 1 calc R . . . .
C5N C -0.32923(11) 0.33789(18) 0.36690(9) 0.0445(7) Uani 1 1 d . . . . .
H5NA H -0.3570 0.3880 0.3533 0.053 Uiso 1 1 calc R . . . .
H5NB H -0.3459 0.2878 0.3462 0.053 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
P1 O11 1.6331(13) . ?
P1 O14 1.5616(14) . ?
P1 O13 1.5040(13) . ?
P1 O12 1.4798(15) . ?
P2 O21 1.6378(13) . ?
P2 O24 1.5667(13) . ?
P2 O23 1.4976(13) . ?
P2 O22 1.4794(14) . ?
P3 O31 1.6328(13) . ?
P3 O33 1.4941(13) . ?
P3 O32 1.4820(15) . ?
P3 O34 1.5676(14) . ?
P4 O41 1.6343(13) . ?
P4 O44 1.5631(14) . ?
P4 O42 1.4750(16) . ?
P4 O43 1.4912(14) . ?
O21 C15 1.392(2) . ?
O31 C29 1.391(2) . ?
O41 C43 1.394(2) . ?
O11 C1 1.393(2) . ?
O24 H24 0.868(14) . ?
O14 H14 0.877(14) . ?
O34 H34 0.901(14) . ?
O44 H44 0.871(15) . ?
N6 H6 0.895(14) . ?
N6 C14N 1.496(2) . ?
N6 C18N 1.488(2) . ?
N6 C16N 1.498(2) . ?
N4 H4A 0.894(14) . ?
N4 C10N 1.496(2) . ?
N4 C12N 1.489(3) . ?
N4 C8N 1.488(2) . ?
N3 C9N 1.477(2) . ?
N3 C7N 1.477(3) . ?
N3 C11N 1.474(3) . ?
N2 H2 0.898(14) . ?
N2 C2N 1.489(2) . ?
N2 C4N 1.478(3) . ?
N2 C6N 1.484(3) . ?
N8 H8 0.881(14) . ?
N8 C20N 1.496(2) . ?
N8 C22N 1.488(3) . ?
N8 C24N 1.483(3) . ?
N5 C13N 1.480(2) . ?
N5 C17N 1.477(3) . ?
N5 C15N 1.476(2) . ?
N7 C19N 1.474(3) . ?
N7 C23N 1.470(3) . ?
N7 C21N 1.477(3) . ?
N1 C1N 1.478(3) . ?
N1 C3N 1.465(3) . ?
N1 C5N 1.470(3) . ?
C29 C30 1.418(3) . ?
C29 C34 1.418(3) . ?
C14N H14D 0.9900 . ?
C14N H14E 0.9900 . ?
C14N C13N 1.536(2) . ?
C20 C15 1.415(3) . ?
C20 C21 1.553(3) . ?
C20 C19 1.396(3) . ?
C30 C39 1.550(3) . ?
C30 C31 1.401(3) . ?
C20N H20A 0.9900 . ?
C20N H20B 0.9900 . ?
C20N C19N 1.534(3) . ?
C10N H10D 0.9900 . ?
C10N H10E 0.9900 . ?
C10N C9N 1.537(2) . ?
C1 C2 1.415(3) . ?
C1 C6 1.413(3) . ?
C43 C48 1.415(3) . ?
C43 C44 1.415(3) . ?
C13N H13D 0.9900 . ?
C13N H13E 0.9900 . ?
C2 C11 1.550(3) . ?
C2 C3 1.398(3) . ?
C35 C34 1.553(3) . ?
C35 C36 1.538(3) . ?
C35 C37 1.539(3) . ?
C35 C38 1.548(3) . ?
C9N H9NA 0.9900 . ?
C9N H9NB 0.9900 . ?
C6 C7 1.556(3) . ?
C6 C5 1.400(3) . ?
C15 C16 1.411(3) . ?
C16 C25 1.555(3) . ?
C16 C17 1.393(3) . ?
C34 C33 1.396(3) . ?
C2N H2NA 0.9900 . ?
C2N H2NB 0.9900 . ?
C2N C1N 1.535(3) . ?
C48 C49 1.547(3) . ?
C48 C47 1.399(3) . ?
C11 C13 1.536(3) . ?
C11 C14 1.533(3) . ?
C11 C12 1.549(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.537(3) . ?
C19N H19A 0.9900 . ?
C19N H19B 0.9900 . ?
C25 C28 1.534(3) . ?
C25 C26 1.539(3) . ?
C25 C27 1.548(3) . ?
C53 C44 1.555(3) . ?
C53 C56 1.535(3) . ?
C53 C55 1.540(3) . ?
C53 C54 1.549(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.537(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.535(3) . ?
C44 C45 1.390(3) . ?
C18N H18A 0.9900 . ?
C18N H18B 0.9900 . ?
C18N C17N 1.533(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C21 C24 1.534(3) . ?
C21 C23 1.544(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(3) . ?
C39 C41 1.546(3) . ?
C39 C42 1.541(3) . ?
C17N H17A 0.9900 . ?
C17N H17B 0.9900 . ?
C49 C51 1.540(3) . ?
C49 C52 1.537(3) . ?
C49 C50 1.548(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C7 C8 1.540(3) . ?
C7 C10 1.543(3) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C22N H22D 0.9900 . ?
C22N H22E 0.9900 . ?
C22N C21N 1.537(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12N H12D 0.9900 . ?
C12N H12E 0.9900 . ?
C12N C11N 1.535(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C15N H15A 0.9900 . ?
C15N H15B 0.9900 . ?
C15N C16N 1.537(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.375(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C46 H46 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C7N H7NA 0.9900 . ?
C7N H7NB 0.9900 . ?
C7N C8N 1.542(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C8N H8NA 0.9900 . ?
C8N H8NB 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16N H16A 0.9900 . ?
C16N H16B 0.9900 . ?
C23N H23D 0.9900 . ?
C23N H23E 0.9900 . ?
C23N C24N 1.533(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C11N H11A 0.9900 . ?
C11N H11B 0.9900 . ?
C4 H4 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C3N C4N 1.524(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21N H21A 0.9900 . ?
C21N H21B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4N H4NA 0.9900 . ?
C4N H4NB 0.9900 . ?
C24N H24D 0.9900 . ?
C24N H24E 0.9900 . ?
C6N H6NA 0.9900 . ?
C6N H6NB 0.9900 . ?
C6N C5N 1.541(3) . ?
C5N H5NA 0.9900 . ?
C5N H5NB 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
O14 P1 O11 105.33(7) . . ?
O13 P1 O11 102.06(7) . . ?
O13 P1 O14 108.24(8) . . ?
O12 P1 O11 110.86(8) . . ?
O12 P1 O14 111.18(8) . . ?
O12 P1 O13 118.12(9) . . ?
O24 P2 O21 104.46(7) . . ?
O23 P2 O21 102.60(7) . . ?
O23 P2 O24 108.19(8) . . ?
O22 P2 O21 111.04(8) . . ?
O22 P2 O24 110.89(8) . . ?
O22 P2 O23 118.50(8) . . ?
O33 P3 O31 102.74(7) . . ?
O33 P3 O34 108.88(8) . . ?
O32 P3 O31 110.84(8) . . ?
O32 P3 O33 118.55(9) . . ?
O32 P3 O34 110.08(8) . . ?
O34 P3 O31 104.71(7) . . ?
O44 P4 O41 104.42(7) . . ?
O42 P4 O41 110.49(8) . . ?
O42 P4 O44 110.50(9) . . ?
O42 P4 O43 119.27(10) . . ?
O43 P4 O41 102.85(7) . . ?
O43 P4 O44 108.11(9) . . ?
C15 O21 P2 120.10(11) . . ?
C29 O31 P3 120.80(11) . . ?
C43 O41 P4 121.01(11) . . ?
C1 O11 P1 120.91(11) . . ?
P2 O24 H24 113.0(13) . . ?
P1 O14 H14 110.9(13) . . ?
P3 O34 H34 111.4(13) . . ?
P4 O44 H44 110.4(14) . . ?
C14N N6 H6 106.7(13) . . ?
C14N N6 C16N 109.65(15) . . ?
C18N N6 H6 109.7(13) . . ?
C18N N6 C14N 109.55(15) . . ?
C18N N6 C16N 110.31(16) . . ?
C16N N6 H6 110.9(13) . . ?
C10N N4 H4A 107.2(13) . . ?
C12N N4 H4A 110.2(13) . . ?
C12N N4 C10N 109.14(16) . . ?
C8N N4 H4A 110.5(13) . . ?
C8N N4 C10N 109.33(15) . . ?
C8N N4 C12N 110.44(16) . . ?
C9N N3 C7N 108.58(16) . . ?
C11N N3 C9N 108.93(16) . . ?
C11N N3 C7N 109.52(16) . . ?
C2N N2 H2 106.3(13) . . ?
C4N N2 H2 110.5(13) . . ?
C4N N2 C2N 109.23(16) . . ?
C4N N2 C6N 110.20(18) . . ?
C6N N2 H2 110.8(14) . . ?
C6N N2 C2N 109.79(17) . . ?
C20N N8 H8 104.3(13) . . ?
C22N N8 H8 113.0(14) . . ?
C22N N8 C20N 109.82(15) . . ?
C24N N8 H8 109.6(13) . . ?
C24N N8 C20N 109.39(16) . . ?
C24N N8 C22N 110.60(17) . . ?
C17N N5 C13N 109.18(15) . . ?
C15N N5 C13N 108.50(16) . . ?
C15N N5 C17N 109.12(16) . . ?
C19N N7 C21N 108.01(17) . . ?
C23N N7 C19N 109.45(16) . . ?
C23N N7 C21N 109.03(17) . . ?
C3N N1 C1N 109.13(16) . . ?
C3N N1 C5N 109.03(18) . . ?
C5N N1 C1N 108.36(18) . . ?
O31 C29 C30 119.43(16) . . ?
O31 C29 C34 118.02(16) . . ?
C30 C29 C34 122.53(17) . . ?
N6 C14N H14D 110.1 . . ?
N6 C14N H14E 110.1 . . ?
N6 C14N C13N 108.20(15) . . ?
H14D C14N H14E 108.4 . . ?
C13N C14N H14D 110.1 . . ?
C13N C14N H14E 110.1 . . ?
C15 C20 C21 127.73(16) . . ?
C19 C20 C15 116.25(18) . . ?
C19 C20 C21 116.01(17) . . ?
C29 C30 C39 127.44(16) . . ?
C31 C30 C29 115.98(18) . . ?
C31 C30 C39 116.58(17) . . ?
N8 C20N H20A 110.1 . . ?
N8 C20N H20B 110.1 . . ?
N8 C20N C19N 107.79(15) . . ?
H20A C20N H20B 108.5 . . ?
C19N C20N H20A 110.1 . . ?
C19N C20N H20B 110.1 . . ?
N4 C10N H10D 110.1 . . ?
N4 C10N H10E 110.1 . . ?
N4 C10N C9N 107.97(15) . . ?
H10D C10N H10E 108.4 . . ?
C9N C10N H10D 110.1 . . ?
C9N C10N H10E 110.1 . . ?
O11 C1 C2 118.94(17) . . ?
O11 C1 C6 118.12(16) . . ?
C6 C1 C2 122.90(17) . . ?
O41 C43 C48 119.25(16) . . ?
O41 C43 C44 117.86(16) . . ?
C48 C43 C44 122.86(17) . . ?
N5 C13N C14N 110.43(15) . . ?
N5 C13N H13D 109.6 . . ?
N5 C13N H13E 109.6 . . ?
C14N C13N H13D 109.6 . . ?
C14N C13N H13E 109.6 . . ?
H13D C13N H13E 108.1 . . ?
C1 C2 C11 128.01(16) . . ?
C3 C2 C1 116.10(18) . . ?
C3 C2 C11 115.89(17) . . ?
C36 C35 C34 116.45(16) . . ?
C36 C35 C37 108.11(18) . . ?
C36 C35 C38 105.90(16) . . ?
C37 C35 C34 110.49(16) . . ?
C37 C35 C38 107.86(17) . . ?
C38 C35 C34 107.65(17) . . ?
N3 C9N C10N 110.07(15) . . ?
N3 C9N H9NA 109.6 . . ?
N3 C9N H9NB 109.6 . . ?
C10N C9N H9NA 109.6 . . ?
C10N C9N H9NB 109.6 . . ?
H9NA C9N H9NB 108.2 . . ?
C1 C6 C7 127.45(16) . . ?
C5 C6 C1 116.34(18) . . ?
C5 C6 C7 116.19(18) . . ?
O21 C15 C20 118.02(16) . . ?
O21 C15 C16 119.29(17) . . ?
C16 C15 C20 122.65(17) . . ?
C15 C16 C25 127.37(16) . . ?
C17 C16 C15 116.49(18) . . ?
C17 C16 C25 116.14(17) . . ?
C29 C34 C35 127.89(17) . . ?
C33 C34 C29 116.45(18) . . ?
C33 C34 C35 115.61(17) . . ?
N2 C2N H2NA 110.0 . . ?
N2 C2N H2NB 110.0 . . ?
N2 C2N C1N 108.29(15) . . ?
H2NA C2N H2NB 108.4 . . ?
C1N C2N H2NA 110.0 . . ?
C1N C2N H2NB 110.0 . . ?
C43 C48 C49 127.51(16) . . ?
C47 C48 C43 115.79(18) . . ?
C47 C48 C49 116.70(17) . . ?
C13 C11 C2 115.28(16) . . ?
C13 C11 C12 105.95(16) . . ?
C14 C11 C2 110.11(16) . . ?
C14 C11 C13 108.82(18) . . ?
C14 C11 C12 108.11(17) . . ?
C12 C11 C2 108.29(17) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
N7 C19N C20N 111.05(15) . . ?
N7 C19N H19A 109.4 . . ?
N7 C19N H19B 109.4 . . ?
C20N C19N H19A 109.4 . . ?
C20N C19N H19B 109.4 . . ?
H19A C19N H19B 108.0 . . ?
C28 C25 C16 115.70(16) . . ?
C28 C25 C26 108.38(18) . . ?
C28 C25 C27 106.08(16) . . ?
C26 C25 C16 110.07(16) . . ?
C26 C25 C27 108.19(17) . . ?
C27 C25 C16 108.14(17) . . ?
C56 C53 C44 110.54(16) . . ?
C56 C53 C55 108.21(18) . . ?
C56 C53 C54 107.91(17) . . ?
C55 C53 C44 116.31(16) . . ?
C55 C53 C54 106.00(16) . . ?
C54 C53 C44 107.49(17) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.23(19) . . ?
C32 C33 H33 118.9 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C43 C44 C53 128.12(17) . . ?
C45 C44 C43 116.64(18) . . ?
C45 C44 C53 115.21(17) . . ?
N6 C18N H18A 110.1 . . ?
N6 C18N H18B 110.1 . . ?
N6 C18N C17N 108.02(15) . . ?
H18A C18N H18B 108.4 . . ?
C17N C18N H18A 110.1 . . ?
C17N C18N H18B 110.1 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.11(19) . . ?
C4 C3 H3 118.9 . . ?
C22 C21 C20 110.21(15) . . ?
C22 C21 C23 107.31(17) . . ?
C24 C21 C20 117.07(16) . . ?
C24 C21 C22 107.82(17) . . ?
C24 C21 C23 105.73(17) . . ?
C23 C21 C20 108.23(17) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.86(19) . . ?
C46 C45 H45 119.1 . . ?
C40 C39 C30 110.12(15) . . ?
C40 C39 C41 107.52(16) . . ?
C40 C39 C42 108.71(16) . . ?
C41 C39 C30 109.15(16) . . ?
C42 C39 C30 115.42(16) . . ?
C42 C39 C41 105.57(16) . . ?
N5 C17N C18N 110.95(16) . . ?
N5 C17N H17A 109.4 . . ?
N5 C17N H17B 109.4 . . ?
C18N C17N H17A 109.4 . . ?
C18N C17N H17B 109.4 . . ?
H17A C17N H17B 108.0 . . ?
C48 C49 C50 109.22(16) . . ?
C51 C49 C48 109.74(15) . . ?
C51 C49 C50 106.99(16) . . ?
C52 C49 C48 116.12(16) . . ?
C52 C49 C51 108.73(16) . . ?
C52 C49 C50 105.60(16) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C9 C7 C6 110.39(15) . . ?
C9 C7 C8 108.34(16) . . ?
C9 C7 C10 107.57(17) . . ?
C8 C7 C6 116.19(16) . . ?
C8 C7 C10 105.73(17) . . ?
C10 C7 C6 108.22(16) . . ?
N1 C1N C2N 110.75(16) . . ?
N1 C1N H1NA 109.5 . . ?
N1 C1N H1NB 109.5 . . ?
C2N C1N H1NA 109.5 . . ?
C2N C1N H1NB 109.5 . . ?
H1NA C1N H1NB 108.1 . . ?
N8 C22N H22D 110.1 . . ?
N8 C22N H22E 110.1 . . ?
N8 C22N C21N 108.09(17) . . ?
H22D C22N H22E 108.4 . . ?
C21N C22N H22D 110.1 . . ?
C21N C22N H22E 110.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C12N H12D 110.1 . . ?
N4 C12N H12E 110.1 . . ?
N4 C12N C11N 107.81(16) . . ?
H12D C12N H12E 108.5 . . ?
C11N C12N H12D 110.1 . . ?
C11N C12N H12E 110.1 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.15(19) . . ?
C18 C17 H17 118.9 . . ?
N5 C15N H15A 109.5 . . ?
N5 C15N H15B 109.5 . . ?
N5 C15N C16N 110.69(15) . . ?
H15A C15N H15B 108.1 . . ?
C16N C15N H15A 109.5 . . ?
C16N C15N H15B 109.5 . . ?
C48 C47 H47 118.7 . . ?
C46 C47 C48 122.57(19) . . ?
C46 C47 H47 118.7 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.45(19) . . ?
C32 C31 H31 118.8 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.66(18) . . ?
C47 C46 H46 120.2 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.44(19) . . ?
C19 C18 H18 120.3 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C7N H7NA 109.7 . . ?
N3 C7N H7NB 109.7 . . ?
N3 C7N C8N 109.73(15) . . ?
H7NA C7N H7NB 108.2 . . ?
C8N C7N H7NA 109.7 . . ?
C8N C7N H7NB 109.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 C32 C31 119.71(18) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C20 C19 H19 118.8 . . ?
C18 C19 C20 122.31(19) . . ?
C18 C19 H19 118.8 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C8N C7N 108.31(16) . . ?
N4 C8N H8NA 110.0 . . ?
N4 C8N H8NB 110.0 . . ?
C7N C8N H8NA 110.0 . . ?
C7N C8N H8NB 110.0 . . ?
H8NA C8N H8NB 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C16N C15N 108.00(15) . . ?
N6 C16N H16A 110.1 . . ?
N6 C16N H16B 110.1 . . ?
C15N C16N H16A 110.1 . . ?
C15N C16N H16B 110.1 . . ?
H16A C16N H16B 108.4 . . ?
N7 C23N H23D 109.4 . . ?
N7 C23N H23E 109.4 . . ?
N7 C23N C24N 111.00(16) . . ?
H23D C23N H23E 108.0 . . ?
C24N C23N H23D 109.4 . . ?
C24N C23N H23E 109.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C11N C12N 110.58(17) . . ?
N3 C11N H11A 109.5 . . ?
N3 C11N H11B 109.5 . . ?
C12N C11N H11A 109.5 . . ?
C12N C11N H11B 109.5 . . ?
H11A C11N H11B 108.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.73(18) . . ?
C5 C4 H4 120.1 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C3N H3NA 109.4 . . ?
N1 C3N H3NB 109.4 . . ?
N1 C3N C4N 111.00(17) . . ?
H3NA C3N H3NB 108.0 . . ?
C4N C3N H3NA 109.4 . . ?
C4N C3N H3NB 109.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C21N C22N 110.75(17) . . ?
N7 C21N H21A 109.5 . . ?
N7 C21N H21B 109.5 . . ?
C22N C21N H21A 109.5 . . ?
C22N C21N H21B 109.5 . . ?
H21A C21N H21B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C4N C3N 108.82(16) . . ?
N2 C4N H4NA 109.9 . . ?
N2 C4N H4NB 109.9 . . ?
C3N C4N H4NA 109.9 . . ?
C3N C4N H4NB 109.9 . . ?
H4NA C4N H4NB 108.3 . . ?
N8 C24N C23N 108.19(16) . . ?
N8 C24N H24D 110.1 . . ?
N8 C24N H24E 110.1 . . ?
C23N C24N H24D 110.1 . . ?
C23N C24N H24E 110.1 . . ?
H24D C24N H24E 108.4 . . ?
N2 C6N H6NA 110.0 . . ?
N2 C6N H6NB 110.0 . . ?
N2 C6N C5N 108.27(18) . . ?
H6NA C6N H6NB 108.4 . . ?
C5N C6N H6NA 110.0 . . ?
C5N C6N H6NB 110.0 . . ?
N1 C5N C6N 110.69(18) . . ?
N1 C5N H5NA 109.5 . . ?
N1 C5N H5NB 109.5 . . ?
C6N C5N H5NA 109.5 . . ?
C6N C5N H5NB 109.5 . . ?
H5NA C5N H5NB 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O24 H24 N3 0.868(14) 1.766(15) 2.6213(19) 168(2) 2_445
O14 H14 N5 0.877(14) 1.751(15) 2.615(2) 168(2) .
O34 H34 N7 0.901(14) 1.747(15) 2.638(2) 169(2) .
O44 H44 N1 0.871(15) 1.789(15) 2.647(2) 168(2) 2_445
N6 H6 O43 0.895(14) 1.696(15) 2.583(2) 170.9(19) 2
N4 H4A O33 0.894(14) 1.700(15) 2.5876(19) 171.6(19) 2
N2 H2 O13 0.898(14) 1.664(15) 2.5598(19) 175(2) .
N8 H8 O23 0.881(14) 1.703(15) 2.5833(19) 178(2) .
C14N H14D O32 0.99 2.31 3.115(2) 137.7 2
C14N H14E O23 0.99 2.37 3.338(2) 167.0 4_666
C20N H20A O43 0.99 2.29 3.225(2) 158.0 3
C20N H20B O42 0.99 2.24 3.107(2) 145.3 .
C10N H10D O13 0.99 2.43 3.407(2) 171.2 3_566
C10N H10E O14 0.99 2.51 3.430(2) 155.4 .
C13N H13D O22 0.99 2.60 3.332(2) 130.8 4_666
C9N H9NA O13 0.99 2.33 3.279(2) 159.6 .
C9N H9NB O12 0.99 2.48 3.264(2) 135.4 3_566
C2N H2NA O24 0.99 2.33 3.317(2) 174.8 2_455
C2N H2NB O33 0.99 2.37 3.278(3) 153.0 4_566
C1N H1NA O34 0.99 2.62 3.498(3) 147.6 4_566
C1N H1NB O23 0.99 2.53 3.331(2) 137.8 2_455
C22N H22D O42 0.99 2.51 3.334(3) 141.0 .
C8N H8NB O12 0.99 2.44 3.246(3) 138.2 3_566
C16N H16A O22 0.99 2.50 3.267(3) 134.2 4_666
C3N H3NB O34 0.99 2.62 3.491(3) 146.5 4_566

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 O11 C1 C2 89.69(18) . . . . ?
P1 O11 C1 C6 -92.71(18) . . . . ?
P2 O21 C15 C20 91.73(18) . . . . ?
P2 O21 C15 C16 -90.49(18) . . . . ?
P3 O31 C29 C30 91.13(18) . . . . ?
P3 O31 C29 C34 -90.81(18) . . . . ?
P4 O41 C43 C48 -91.36(18) . . . . ?
P4 O41 C43 C44 90.82(17) . . . . ?
O21 C15 C16 C25 -7.8(3) . . . . ?
O21 C15 C16 C17 172.77(16) . . . . ?
O31 C29 C30 C39 6.3(3) . . . . ?
O31 C29 C30 C31 -173.26(16) . . . . ?
O31 C29 C34 C35 -9.7(3) . . . . ?
O31 C29 C34 C33 173.17(16) . . . . ?
O41 C43 C48 C49 -5.7(3) . . . . ?
O41 C43 C48 C47 173.72(15) . . . . ?
O41 C43 C44 C53 9.2(3) . . . . ?
O41 C43 C44 C45 -173.21(16) . . . . ?
O11 C1 C2 C11 8.4(3) . . . . ?
O11 C1 C2 C3 -172.55(16) . . . . ?
O11 C1 C6 C7 -9.1(3) . . . . ?
O11 C1 C6 C5 172.73(15) . . . . ?
O24 P2 O21 C15 -47.89(14) . . . . ?
O14 P1 O11 C1 50.37(15) . . . . ?
O23 P2 O21 C15 -160.72(13) . . . . ?
O13 P1 O11 C1 163.35(14) . . . . ?
O33 P3 O31 C29 160.46(14) . . . . ?
O32 P3 O31 C29 -71.93(15) . . . . ?
O34 P3 O31 C29 46.74(15) . . . . ?
O22 P2 O21 C15 71.70(15) . . . . ?
O12 P1 O11 C1 -69.99(15) . . . . ?
O44 P4 O41 C43 -46.78(15) . . . . ?
O42 P4 O41 C43 72.04(15) . . . . ?
O43 P4 O41 C43 -159.60(14) . . . . ?
N6 C14N C13N N5 -7.3(2) . . . . ?
N6 C18N C17N N5 -6.0(2) . . . . ?
N4 C10N C9N N3 12.3(2) . . . . ?
N4 C12N C11N N3 11.3(3) . . . . ?
N3 C7N C8N N4 11.6(2) . . . . ?
N2 C2N C1N N1 -0.7(2) . . . . ?
N2 C6N C5N N1 -1.6(3) . . . . ?
N8 C20N C19N N7 -5.6(2) . . . . ?
N8 C22N C21N N7 -4.1(3) . . . . ?
N5 C15N C16N N6 -6.4(2) . . . . ?
N7 C23N C24N N8 -3.3(3) . . . . ?
N1 C3N C4N N2 -2.3(3) . . . . ?
C29 C30 C39 C40 -102.9(2) . . . . ?
C29 C30 C39 C41 139.31(19) . . . . ?
C29 C30 C39 C42 20.7(3) . . . . ?
C29 C30 C31 C32 -2.6(3) . . . . ?
C29 C34 C33 C32 2.7(3) . . . . ?
C14N N6 C18N C17N -57.1(2) . . . . ?
C14N N6 C16N C15N 64.1(2) . . . . ?
C20 C15 C16 C25 169.85(18) . . . . ?
C20 C15 C16 C17 -9.6(3) . . . . ?
C30 C29 C34 C35 168.31(18) . . . . ?
C30 C29 C34 C33 -8.8(3) . . . . ?
C30 C31 C32 C33 -3.2(3) . . . . ?
C20N N8 C22N C21N 63.0(2) . . . . ?
C20N N8 C24N C23N -59.0(2) . . . . ?
C10N N4 C12N C11N 54.0(2) . . . . ?
C10N N4 C8N C7N -67.0(2) . . . . ?
C1 C2 C11 C13 15.6(3) . . . . ?
C1 C2 C11 C14 -108.0(2) . . . . ?
C1 C2 C11 C12 134.0(2) . . . . ?
C1 C2 C3 C4 -3.3(3) . . . . ?
C1 C6 C7 C9 111.0(2) . . . . ?
C1 C6 C7 C8 -12.9(3) . . . . ?
C1 C6 C7 C10 -131.6(2) . . . . ?
C1 C6 C5 C4 2.9(3) . . . . ?
C43 C48 C49 C51 104.1(2) . . . . ?
C43 C48 C49 C52 -19.7(3) . . . . ?
C43 C48 C49 C50 -138.93(19) . . . . ?
C43 C48 C47 C46 2.5(3) . . . . ?
C43 C44 C45 C46 -3.4(3) . . . . ?
C13N N5 C17N C18N 62.8(2) . . . . ?
C13N N5 C15N C16N -56.1(2) . . . . ?
C2 C1 C6 C7 168.35(17) . . . . ?
C2 C1 C6 C5 -9.8(3) . . . . ?
C2 C3 C4 C5 -3.1(3) . . . . ?
C35 C34 C33 C32 -174.85(19) . . . . ?
C9N N3 C7N C8N 53.1(2) . . . . ?
C9N N3 C11N C12N -66.1(2) . . . . ?
C6 C1 C2 C11 -169.07(18) . . . . ?
C6 C1 C2 C3 10.0(3) . . . . ?
C6 C5 C4 C3 3.3(3) . . . . ?
C15 C20 C21 C22 -114.5(2) . . . . ?
C15 C20 C21 C24 9.1(3) . . . . ?
C15 C20 C21 C23 128.4(2) . . . . ?
C15 C20 C19 C18 -2.9(3) . . . . ?
C15 C16 C25 C28 -15.8(3) . . . . ?
C15 C16 C25 C26 107.5(2) . . . . ?
C15 C16 C25 C27 -134.5(2) . . . . ?
C15 C16 C17 C18 3.6(3) . . . . ?
C16 C17 C18 C19 2.2(3) . . . . ?
C34 C29 C30 C39 -171.67(17) . . . . ?
C34 C29 C30 C31 8.8(3) . . . . ?
C34 C33 C32 C31 3.2(3) . . . . ?
C2N N2 C4N C3N 62.0(2) . . . . ?
C2N N2 C6N C5N -59.7(2) . . . . ?
C48 C43 C44 C53 -168.55(18) . . . . ?
C48 C43 C44 C45 9.1(3) . . . . ?
C48 C47 C46 C45 2.8(3) . . . . ?
C11 C2 C3 C4 175.85(19) . . . . ?
C19N N7 C23N C24N 60.8(2) . . . . ?
C19N N7 C21N C22N -57.4(2) . . . . ?
C25 C16 C17 C18 -175.84(19) . . . . ?
C53 C44 C45 C46 174.54(19) . . . . ?
C44 C43 C48 C49 172.04(17) . . . . ?
C44 C43 C48 C47 -8.6(3) . . . . ?
C44 C45 C46 C47 -2.3(3) . . . . ?
C18N N6 C14N C13N 64.98(19) . . . . ?
C18N N6 C16N C15N -56.6(2) . . . . ?
C3 C2 C11 C13 -163.50(18) . . . . ?
C3 C2 C11 C14 72.9(2) . . . . ?
C3 C2 C11 C12 -45.1(2) . . . . ?
C21 C20 C15 O21 8.1(3) . . . . ?
C21 C20 C15 C16 -169.64(17) . . . . ?
C21 C20 C19 C18 176.08(19) . . . . ?
C39 C30 C31 C32 177.80(18) . . . . ?
C17N N5 C13N C14N -54.6(2) . . . . ?
C17N N5 C15N C16N 62.8(2) . . . . ?
C49 C48 C47 C46 -178.08(18) . . . . ?
C7 C6 C5 C4 -175.48(19) . . . . ?
C1N N1 C3N C4N -57.6(2) . . . . ?
C1N N1 C5N C6N 60.6(3) . . . . ?
C22N N8 C20N C19N -57.5(2) . . . . ?
C22N N8 C24N C23N 62.1(2) . . . . ?
C12N N4 C10N C9N -67.77(19) . . . . ?
C12N N4 C8N C7N 53.1(2) . . . . ?
C17 C16 C25 C28 163.65(18) . . . . ?
C17 C16 C25 C26 -73.1(2) . . . . ?
C17 C16 C25 C27 44.9(2) . . . . ?
C17 C18 C19 C20 -2.6(3) . . . . ?
C15N N5 C13N C14N 64.26(19) . . . . ?
C15N N5 C17N C18N -55.7(2) . . . . ?
C47 C48 C49 C51 -75.3(2) . . . . ?
C47 C48 C49 C52 160.92(18) . . . . ?
C47 C48 C49 C50 41.7(2) . . . . ?
C31 C30 C39 C40 76.7(2) . . . . ?
C31 C30 C39 C41 -41.1(2) . . . . ?
C31 C30 C39 C42 -159.80(17) . . . . ?
C5 C6 C7 C9 -70.9(2) . . . . ?
C5 C6 C7 C8 165.25(18) . . . . ?
C5 C6 C7 C10 46.6(2) . . . . ?
C36 C35 C34 C29 -9.1(3) . . . . ?
C36 C35 C34 C33 168.05(18) . . . . ?
C37 C35 C34 C29 114.7(2) . . . . ?
C37 C35 C34 C33 -68.1(2) . . . . ?
C7N N3 C9N C10N -67.36(19) . . . . ?
C7N N3 C11N C12N 52.5(2) . . . . ?
C19 C20 C15 O21 -173.10(16) . . . . ?
C19 C20 C15 C16 9.2(3) . . . . ?
C19 C20 C21 C22 66.6(2) . . . . ?
C19 C20 C21 C24 -169.71(18) . . . . ?
C19 C20 C21 C23 -50.4(2) . . . . ?
C8N N4 C10N C9N 53.1(2) . . . . ?
C8N N4 C12N C11N -66.2(2) . . . . ?
C16N N6 C14N C13N -56.2(2) . . . . ?
C16N N6 C18N C17N 63.7(2) . . . . ?
C23N N7 C19N C20N -55.4(2) . . . . ?
C23N N7 C21N C22N 61.5(2) . . . . ?
C38 C35 C34 C29 -127.8(2) . . . . ?
C38 C35 C34 C33 49.4(2) . . . . ?
C11N N3 C9N C10N 51.8(2) . . . . ?
C11N N3 C7N C8N -65.7(2) . . . . ?
C56 C53 C44 C43 -114.3(2) . . . . ?
C56 C53 C44 C45 68.1(2) . . . . ?
C55 C53 C44 C43 9.6(3) . . . . ?
C55 C53 C44 C45 -168.06(18) . . . . ?
C3N N1 C1N C2N 59.2(2) . . . . ?
C3N N1 C5N C6N -58.0(3) . . . . ?
C21N N7 C19N C20N 63.2(2) . . . . ?
C21N N7 C23N C24N -57.2(2) . . . . ?
C54 C53 C44 C43 128.1(2) . . . . ?
C54 C53 C44 C45 -49.5(2) . . . . ?
C4N N2 C2N C1N -59.9(2) . . . . ?
C4N N2 C6N C5N 60.6(2) . . . . ?
C24N N8 C20N C19N 64.1(2) . . . . ?
C24N N8 C22N C21N -57.8(2) . . . . ?
C6N N2 C2N C1N 61.0(2) . . . . ?
C6N N2 C4N C3N -58.7(2) . . . . ?
C5N N1 C1N C2N -59.4(2) . . . . ?
C5N N1 C3N C4N 60.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.894
_oxdiff_exptl_absorpt_empirical_full_min 0.714
