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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc2587tj
_database_code_depnum_ccdc_archive 'CCDC 2003927'
loop_
_audit_author_name
_audit_author_address
'Eunsang Kwon'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H27 N4 O7 P, 3(H2 O)'
_chemical_formula_sum            'C20 H33 N4 O10 P'
_chemical_formula_weight         520.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.3108(3)
_cell_length_b                   11.6756(3)
_cell_length_c                   25.7039(8)
_cell_angle_alpha                81.273(6)
_cell_angle_beta                 88.301(6)
_cell_angle_gamma                83.153(6)
_cell_volume                     2447.51(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15200
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      3.48
_cell_measurement_theta_min      68.14
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_unetI/netI     0.1784
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27092
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.203
_diffrn_reflns_theta_min         3.480
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rotating Anode'
_diffrn_source_target            'Cu K\a'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3426
_reflns_number_total             8723
_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_colcell_measurement_reflnslection ?
_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         0.814
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1060
_refine_ls_restrained_S_all      0.914
_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)+(0.1259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O006(H00C,H00D), O00A(H00E,H00F), O00F(H00G,H00H), O00G(H00I,H00J), O00H(H00K,
 H00L), O00M(H00M,H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C013(H01A,H01B), C014(H0AA,H), C015(H1AA,HA), C017(H01C,
 H01D), C018(H01E,H01F), C019(H01G,H01H), C01A(H2AA,HB), C01C(H4AA,HE),
 C01D(H01I,H01J)
2.c Aromatic/amide H refined with riding coordinates:
 C01J(H7AA), C01K(H01T), C01L(H8AA), C01M(H01U), C01N(H01V), C01O(H01W),
 C01P(H9AA), C01Q(H0BA), C01R(H01X), C01S(H01Y), C01T(H01Z), C01U(H1BA),
 C01V(H01), C01W(H2BA), C01X(H3BA), C01Y(H4BA)
2.d Idealised Me refined as rotating group:
 C01B(H3AA,HC,HD), C01E(H5AA,HF,HG), C01F(H6AA,HH,HI), C01G(H01K,H01L,H01M),
 C01H(H01N,H01O,H01P), C01I(H01Q,H01R,H01S)
;
_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
P001 P 1.2666(2) 0.23457(13) 0.17968(7) 0.0398(5) Uani 1 1 d . . . . .
P002 P 0.7386(2) 0.74391(13) 0.17078(7) 0.0400(5) Uani 1 1 d . . . . .
O003 O 0.7360(5) 0.7691(3) 0.23032(16) 0.0410(11) Uani 1 1 d . . . . .
O004 O 1.2668(5) 0.2922(3) 0.23257(15) 0.0401(10) Uani 1 1 d . . . . .
O005 O 0.8848(5) 0.6609(3) 0.16532(15) 0.0418(11) Uani 1 1 d . . . . .
O006 O 1.6851(5) 0.0955(3) 0.11255(17) 0.0459(11) Uani 1 1 d . . . . .
H00C H 1.615298 0.124418 0.134394 0.069 Uiso 1 1 d G . . . .
H00D H 1.678163 0.020888 0.118343 0.069 Uiso 1 1 d G . . . .
O007 O 0.7122(5) 0.8538(3) 0.13402(16) 0.0440(11) Uani 1 1 d . . . . .
O008 O 1.1673(5) 0.3114(3) 0.13851(15) 0.0438(11) Uani 1 1 d . . . . .
O009 O 0.5064(5) 0.9723(3) 0.33674(16) 0.0479(12) Uani 1 1 d . . . . .
O00A O 1.1115(5) 0.5468(4) 0.10941(16) 0.0472(12) Uani 1 1 d . . . . .
H00E H 1.167551 0.592471 0.123353 0.071 Uiso 1 1 d G . . . .
H00F H 1.133328 0.552151 0.075881 0.071 Uiso 1 1 d G . . . .
O00B O 0.9981(5) 0.4795(3) 0.33772(17) 0.0503(12) Uani 1 1 d . . . . .
O00C O 0.5761(5) 0.6821(3) 0.16609(16) 0.0429(11) Uani 1 1 d . . . . .
O00D O 1.1792(5) 0.1196(3) 0.19859(16) 0.0455(12) Uani 1 1 d . . . . .
O00E O 1.4419(5) 0.1993(3) 0.16876(16) 0.0446(11) Uani 1 1 d . . . . .
O00F O 1.1555(6) 0.6395(4) 0.00547(16) 0.0498(12) Uani 1 1 d . . . . .
H00G H 1.122259 0.631068 0.038089 0.075 Uiso 1 1 d G . . . .
H00H H 1.206322 0.701228 0.001867 0.075 Uiso 1 1 d G . . . .
O00G O 1.6670(6) 0.1711(4) 0.00615(17) 0.0524(12) Uani 1 1 d . . . . .
H00I H 1.665073 0.149134 0.040041 0.079 Uiso 1 1 d G . . . .
H00J H 1.593322 0.135146 -0.005787 0.079 Uiso 1 1 d G . . . .
O00H O 1.3588(6) 0.1420(4) -0.0263(2) 0.0587(13) Uani 1 1 d . . . . .
H00K H 1.455475 0.140247 -0.013875 0.088 Uiso 1 1 d G . . . .
H00L H 1.306819 0.206561 -0.018615 0.088 Uiso 1 1 d G . . . .
O00I O -0.2200(5) 1.2489(4) 0.73991(18) 0.0557(13) Uani 1 1 d . . . . .
O00J O 0.2681(5) 0.7273(4) 0.74417(18) 0.0578(13) Uani 1 1 d . . . . .
O00K O 0.1313(6) 0.8582(4) 0.68949(18) 0.0584(13) Uani 1 1 d . . . . .
O00L O -0.3731(5) 1.3628(4) 0.68286(17) 0.0551(13) Uani 1 1 d . . . . .
O00M O 0.8462(6) 0.7224(4) -0.03281(18) 0.0609(13) Uani 1 1 d . . . . .
H00M H 0.938178 0.691799 -0.018565 0.091 Uiso 1 1 d G . . . .
H00N H 0.855078 0.708486 -0.065126 0.091 Uiso 1 1 d G . . . .
N00N N -0.2589(7) 1.2875(4) 0.6942(2) 0.0418(13) Uani 1 1 d . . . . .
N00O N 1.1527(6) -0.0596(4) 0.11538(19) 0.0375(13) Uani 1 1 d . . . . .
N00P N 0.2403(7) 0.7763(5) 0.6991(2) 0.0459(14) Uani 1 1 d . . . . .
N00Q N 0.6056(6) 0.4636(4) 0.1042(2) 0.0392(13) Uani 1 1 d . . . . .
N00R N 0.0916(6) 1.1498(4) 0.4866(2) 0.0457(14) Uani 1 1 d . . . . .
N00S N 0.6256(7) 0.6153(4) 0.5358(2) 0.0472(14) Uani 1 1 d . . . . .
N00T N 0.5862(6) 0.6520(5) 0.4893(2) 0.0479(14) Uani 1 1 d . . . . .
N00U N 0.1269(6) 1.1109(4) 0.5336(2) 0.0463(14) Uani 1 1 d . . . . .
C00V C 0.3382(8) 0.7382(5) 0.6552(3) 0.0413(16) Uani 1 1 d . . . . .
C00W C 0.1983(8) 1.0999(5) 0.4496(3) 0.0410(16) Uani 1 1 d . . . . .
C00X C 0.6916(8) 0.6042(5) 0.4517(3) 0.0415(16) Uani 1 1 d . . . . .
C00Y C 0.5976(7) 0.8368(5) 0.2506(2) 0.0392(15) Uani 1 1 d . . . . .
H00A H 0.570879 0.799586 0.286525 0.047 Uiso 1 1 calc R . . . .
H00B H 0.502910 0.837633 0.228035 0.047 Uiso 1 1 calc R . . . .
C00Z C 0.8892(9) 0.5226(5) 0.3729(3) 0.0431(17) Uani 1 1 d . . . . .
C010 C 0.3974(8) 1.0177(5) 0.3716(3) 0.0403(16) Uani 1 1 d . . . . .
C011 C -0.1608(8) 1.2440(5) 0.6511(3) 0.0418(16) Uani 1 1 d . . . . .
C012 C 0.5192(8) 0.6616(5) 0.5744(3) 0.0400(16) Uani 1 1 d . . . . .
C013 C 1.0380(7) 0.0924(5) 0.1738(2) 0.0403(16) Uani 1 1 d . . . . .
H01A H 1.020442 0.143806 0.139573 0.048 Uiso 1 1 calc R . . . .
H01B H 0.941245 0.106288 0.196335 0.048 Uiso 1 1 calc R . . . .
C014 C 0.5742(8) 0.5623(5) 0.1882(2) 0.0438(17) Uani 1 1 d . . . . .
H0AA H 0.510384 0.557103 0.221484 0.053 Uiso 1 1 calc R . . . .
H H 0.686320 0.526409 0.196506 0.053 Uiso 1 1 calc R . . . .
C015 C 0.6302(7) 0.9603(5) 0.2523(2) 0.0406(16) Uani 1 1 d . . . . .
H1AA H 0.639916 1.001822 0.216015 0.049 Uiso 1 1 calc R . . . .
HA H 0.733705 0.959893 0.270462 0.049 Uiso 1 1 calc R . . . .
C016 C 0.0211(8) 1.1602(5) 0.5716(3) 0.0423(16) Uani 1 1 d . . . . .
C017 C 1.1142(7) 0.3433(5) 0.2528(2) 0.0413(16) Uani 1 1 d . . . . .
H01C H 1.093955 0.303869 0.288829 0.050 Uiso 1 1 calc R . . . .
H01D H 1.024253 0.332892 0.230158 0.050 Uiso 1 1 calc R . . . .
C018 C 0.9775(8) 0.5252(5) 0.2821(2) 0.0422(16) Uani 1 1 d . . . . .
H01E H 0.972991 0.611296 0.276341 0.051 Uiso 1 1 calc R . . . .
H01F H 0.875821 0.503718 0.269144 0.051 Uiso 1 1 calc R . . . .
C019 C 1.0611(7) -0.0342(5) 0.1650(2) 0.0382(15) Uani 1 1 d . . . . .
H01G H 1.119257 -0.081078 0.195603 0.046 Uiso 1 1 calc R . . . .
H01H H 0.952846 -0.061290 0.164328 0.046 Uiso 1 1 calc R . . . .
C01A C 0.5007(7) 0.4959(5) 0.1503(2) 0.0413(16) Uani 1 1 d . . . . .
H2AA H 0.468191 0.423062 0.170590 0.050 Uiso 1 1 calc R . . . .
HB H 0.400625 0.543374 0.136012 0.050 Uiso 1 1 calc R . . . .
C01B C 0.5025(7) 0.4073(5) 0.0709(2) 0.0444(17) Uani 1 1 d . . . . .
H3AA H 0.463768 0.338626 0.091989 0.067 Uiso 1 1 calc GR . . . .
HC H 0.566667 0.383533 0.040917 0.067 Uiso 1 1 calc GR . . . .
HD H 0.409499 0.463078 0.057967 0.067 Uiso 1 1 calc GR . . . .
C01C C 0.4928(8) 1.0230(5) 0.2813(2) 0.0427(16) Uani 1 1 d . . . . .
H4AA H 0.502535 1.107664 0.276927 0.051 Uiso 1 1 calc R . . . .
HE H 0.386750 1.011964 0.267484 0.051 Uiso 1 1 calc R . . . .
C01D C 1.1217(7) 0.4719(5) 0.2534(3) 0.0418(16) Uani 1 1 d . . . . .
H01I H 1.222465 0.482231 0.270875 0.050 Uiso 1 1 calc R . . . .
H01J H 1.124840 0.512782 0.216793 0.050 Uiso 1 1 calc R . . . .
C01E C 0.7460(7) 0.3765(5) 0.1235(2) 0.0459(17) Uani 1 1 d . . . . .
H5AA H 0.820019 0.413887 0.142707 0.069 Uiso 1 1 calc GR . . . .
HF H 0.803579 0.347448 0.093393 0.069 Uiso 1 1 calc GR . . . .
HG H 0.706481 0.311293 0.146913 0.069 Uiso 1 1 calc GR . . . .
C01F C 0.6637(7) 0.5656(5) 0.0702(2) 0.0452(17) Uani 1 1 d . . . . .
H6AA H 0.572304 0.626002 0.061452 0.068 Uiso 1 1 calc GR . . . .
HH H 0.711772 0.541145 0.037821 0.068 Uiso 1 1 calc GR . . . .
HI H 0.745422 0.596756 0.089088 0.068 Uiso 1 1 calc GR . . . .
C01G C 1.1952(8) -0.1901(5) 0.1215(3) 0.0503(18) Uani 1 1 d . . . . .
H01K H 1.280728 -0.214276 0.147627 0.075 Uiso 1 1 calc GR . . . .
H01L H 1.233524 -0.212476 0.087575 0.075 Uiso 1 1 calc GR . . . .
H01M H 1.098956 -0.228491 0.133104 0.075 Uiso 1 1 calc GR . . . .
C01H C 1.0508(7) -0.0201(5) 0.0681(2) 0.0470(17) Uani 1 1 d . . . . .
H01N H 0.953888 -0.061067 0.071397 0.070 Uiso 1 1 calc GR . . . .
H01O H 1.112776 -0.037204 0.036656 0.070 Uiso 1 1 calc GR . . . .
H01P H 1.018408 0.064140 0.065190 0.070 Uiso 1 1 calc GR . . . .
C01I C 1.3099(7) -0.0057(5) 0.1071(2) 0.0430(16) Uani 1 1 d . . . . .
H01Q H 1.286265 0.079080 0.097648 0.065 Uiso 1 1 calc GR . . . .
H01R H 1.372870 -0.037768 0.078762 0.065 Uiso 1 1 calc GR . . . .
H01S H 1.372391 -0.023377 0.139701 0.065 Uiso 1 1 calc GR . . . .
C01J C 0.2745(10) 1.1016(7) 0.3584(3) 0.086(3) Uani 1 1 d . . . . .
H7AA H 0.256142 1.134018 0.322614 0.103 Uiso 1 1 calc R . . . .
C01K C 0.7636(10) 0.6052(8) 0.3604(3) 0.089(3) Uani 1 1 d . . . . .
H01T H 0.741570 0.636437 0.324713 0.107 Uiso 1 1 calc R . . . .
C01L C 0.1751(10) 1.1401(8) 0.3978(3) 0.089(3) Uani 1 1 d . . . . .
H8AA H 0.086062 1.197651 0.388102 0.107 Uiso 1 1 calc R . . . .
C01M C 0.4628(11) 0.6584(8) 0.6662(3) 0.096(3) Uani 1 1 d . . . . .
H01U H 0.486466 0.625534 0.701687 0.116 Uiso 1 1 calc R . . . .
C01N C 0.3878(11) 0.7413(9) 0.5647(3) 0.101(3) Uani 1 1 d . . . . .
H01V H 0.357580 0.770918 0.529461 0.121 Uiso 1 1 calc R . . . .
C01O C 0.6676(11) 0.6437(9) 0.4002(3) 0.103(4) Uani 1 1 d . . . . .
H01W H 0.578906 0.701775 0.390791 0.124 Uiso 1 1 calc R . . . .
C01P C -0.1049(11) 1.2424(9) 0.5609(3) 0.104(4) Uani 1 1 d . . . . .
H9AA H -0.130667 1.272808 0.525303 0.125 Uiso 1 1 calc R . . . .
C01Q C 0.3223(12) 1.0163(8) 0.4615(3) 0.105(4) Uani 1 1 d . . . . .
H0BA H 0.341591 0.984922 0.497392 0.126 Uiso 1 1 calc R . . . .
C01R C 0.2976(11) 0.7798(9) 0.6058(3) 0.107(4) Uani 1 1 d . . . . .
H01X H 0.205868 0.836447 0.598736 0.128 Uiso 1 1 calc R . . . .
C01S C 0.9152(12) 0.4795(8) 0.4244(3) 0.122(4) Uani 1 1 d . . . . .
H01Y H 1.002731 0.420568 0.433770 0.146 Uiso 1 1 calc R . . . .
C01T C 0.5597(12) 0.6227(8) 0.6250(3) 0.107(4) Uani 1 1 d . . . . .
H01Z H 0.655422 0.570256 0.632604 0.128 Uiso 1 1 calc R . . . .
C01U C -0.1979(12) 1.2836(9) 0.6010(4) 0.112(4) Uani 1 1 d . . . . .
H1BA H -0.288729 1.340538 0.592912 0.134 Uiso 1 1 calc R . . . .
C01V C 0.8164(12) 0.5202(7) 0.4633(3) 0.105(4) Uani 1 1 d . . . . .
H01 H 0.836772 0.488249 0.499008 0.126 Uiso 1 1 calc R . . . .
C01W C 0.4215(13) 0.9750(9) 0.4236(3) 0.123(4) Uani 1 1 d . . . . .
H2BA H 0.508404 0.915765 0.433548 0.148 Uiso 1 1 calc R . . . .
C01X C 0.0576(13) 1.1201(9) 0.6227(3) 0.135(5) Uani 1 1 d . . . . .
H3BA H 0.148381 1.063322 0.631172 0.162 Uiso 1 1 calc R . . . .
C01Y C -0.0377(13) 1.1617(8) 0.6630(3) 0.125(4) Uani 1 1 d . . . . .
H4BA H -0.014403 1.131318 0.698695 0.150 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
P001 O004 1.606(4) . ?
P001 O008 1.481(4) . ?
P001 O00D 1.606(4) . ?
P001 O00E 1.496(4) . ?
P002 O003 1.601(4) . ?
P002 O005 1.479(4) . ?
P002 O007 1.471(4) . ?
P002 O00C 1.621(4) . ?
O003 C00Y 1.446(6) . ?
O004 C017 1.452(6) . ?
O009 C010 1.373(7) . ?
O009 C01C 1.459(6) . ?
O00B C00Z 1.367(7) . ?
O00B C018 1.457(7) . ?
O00C C014 1.430(6) . ?
O00D C013 1.443(6) . ?
O00I N00N 1.231(6) . ?
O00J N00P 1.226(6) . ?
O00K N00P 1.238(6) . ?
O00L N00N 1.224(6) . ?
N00N C011 1.472(8) . ?
N00O C019 1.516(7) . ?
N00O C01G 1.509(7) . ?
N00O C01H 1.484(7) . ?
N00O C01I 1.512(7) . ?
N00P C00V 1.465(8) . ?
N00Q C01A 1.517(7) . ?
N00Q C01B 1.499(7) . ?
N00Q C01E 1.496(7) . ?
N00Q C01F 1.486(7) . ?
N00R N00U 1.255(6) . ?
N00R C00W 1.422(8) . ?
N00S N00T 1.246(6) . ?
N00S C012 1.435(8) . ?
N00T C00X 1.418(8) . ?
N00U C016 1.434(8) . ?
C00V C01M 1.315(8) . ?
C00V C01R 1.327(9) . ?
C00W C01L 1.354(9) . ?
C00W C01Q 1.340(9) . ?
C00X C01O 1.346(9) . ?
C00X C01V 1.346(9) . ?
C00Y C015 1.505(7) . ?
C00Z C01K 1.345(9) . ?
C00Z C01S 1.356(9) . ?
C010 C01J 1.341(8) . ?
C010 C01W 1.366(9) . ?
C011 C01U 1.333(10) . ?
C011 C01Y 1.325(9) . ?
C012 C01N 1.350(9) . ?
C012 C01T 1.348(9) . ?
C013 C019 1.518(7) . ?
C014 C01A 1.518(7) . ?
C015 C01C 1.521(8) . ?
C016 C01P 1.338(9) . ?
C016 C01X 1.358(9) . ?
C017 C01D 1.512(7) . ?
C018 C01D 1.508(8) . ?
C01J C01L 1.383(9) . ?
C01K C01O 1.375(10) . ?
C01M C01T 1.397(10) . ?
C01N C01R 1.377(10) . ?
C01P C01U 1.382(10) . ?
C01Q C01W 1.365(10) . ?
C01S C01V 1.379(10) . ?
C01X C01Y 1.394(11) . ?

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
O008 P001 O004 111.2(2) . . ?
O008 P001 O00D 109.0(2) . . ?
O008 P001 O00E 119.4(2) . . ?
O00D P001 O004 102.5(2) . . ?
O00E P001 O004 104.3(2) . . ?
O00E P001 O00D 109.1(2) . . ?
O003 P002 O00C 104.4(2) . . ?
O005 P002 O003 106.1(2) . . ?
O005 P002 O00C 110.5(2) . . ?
O007 P002 O003 110.6(2) . . ?
O007 P002 O005 120.0(2) . . ?
O007 P002 O00C 104.2(2) . . ?
C00Y O003 P002 120.3(3) . . ?
C017 O004 P001 118.9(3) . . ?
C010 O009 C01C 117.6(5) . . ?
C00Z O00B C018 118.2(5) . . ?
C014 O00C P002 119.1(4) . . ?
C013 O00D P001 123.7(3) . . ?
O00I N00N C011 118.6(6) . . ?
O00L N00N O00I 123.0(6) . . ?
O00L N00N C011 118.4(5) . . ?
C01G N00O C019 106.5(4) . . ?
C01G N00O C01I 107.2(5) . . ?
C01H N00O C019 111.1(4) . . ?
C01H N00O C01G 109.4(5) . . ?
C01H N00O C01I 108.8(5) . . ?
C01I N00O C019 113.7(4) . . ?
O00J N00P O00K 121.7(6) . . ?
O00J N00P C00V 119.8(6) . . ?
O00K N00P C00V 118.4(5) . . ?
C01B N00Q C01A 106.9(4) . . ?
C01E N00Q C01A 110.1(5) . . ?
C01E N00Q C01B 108.3(4) . . ?
C01F N00Q C01A 113.6(4) . . ?
C01F N00Q C01B 107.4(5) . . ?
C01F N00Q C01E 110.3(5) . . ?
N00U N00R C00W 113.4(5) . . ?
N00T N00S C012 114.7(6) . . ?
N00S N00T C00X 113.8(6) . . ?
N00R N00U C016 114.4(6) . . ?
C01M C00V N00P 118.0(7) . . ?
C01M C00V C01R 121.3(8) . . ?
C01R C00V N00P 120.7(7) . . ?
C01L C00W N00R 118.0(6) . . ?
C01Q C00W N00R 125.6(7) . . ?
C01Q C00W C01L 116.4(7) . . ?
C01O C00X N00T 118.9(7) . . ?
C01O C00X C01V 116.2(8) . . ?
C01V C00X N00T 124.9(7) . . ?
O003 C00Y C015 111.6(5) . . ?
C01K C00Z O00B 125.3(7) . . ?
C01K C00Z C01S 118.5(7) . . ?
C01S C00Z O00B 116.2(6) . . ?
C01J C010 O009 125.1(6) . . ?
C01J C010 C01W 118.7(7) . . ?
C01W C010 O009 116.2(6) . . ?
C01U C011 N00N 120.7(7) . . ?
C01Y C011 N00N 118.9(7) . . ?
C01Y C011 C01U 120.3(8) . . ?
C01N C012 N00S 126.3(7) . . ?
C01T C012 N00S 115.5(7) . . ?
C01T C012 C01N 118.3(7) . . ?
O00D C013 C019 109.9(5) . . ?
O00C C014 C01A 110.8(5) . . ?
C00Y C015 C01C 109.9(5) . . ?
C01P C016 N00U 126.0(7) . . ?
C01P C016 C01X 118.5(8) . . ?
C01X C016 N00U 115.4(6) . . ?
O004 C017 C01D 109.2(5) . . ?
O00B C018 C01D 106.8(5) . . ?
N00O C019 C013 116.1(5) . . ?
N00Q C01A C014 117.3(5) . . ?
O009 C01C C015 106.6(5) . . ?
C018 C01D C017 111.4(5) . . ?
C010 C01J C01L 118.9(7) . . ?
C00Z C01K C01O 119.0(7) . . ?
C00W C01L C01J 123.2(7) . . ?
C00V C01M C01T 118.9(7) . . ?
C012 C01N C01R 120.2(7) . . ?
C00X C01O C01K 123.9(8) . . ?
C016 C01P C01U 120.7(8) . . ?
C00W C01Q C01W 121.9(8) . . ?
C00V C01R C01N 120.3(8) . . ?
C00Z C01S C01V 121.0(7) . . ?
C012 C01T C01M 120.9(8) . . ?
C011 C01U C01P 120.3(8) . . ?
C00X C01V C01S 121.4(7) . . ?
C01Q C01W C010 120.8(8) . . ?
C016 C01X C01Y 120.3(7) . . ?
C011 C01Y C01X 119.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
