#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:45:09 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126422.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126422
loop_
_publ_author_name
'Fueyo-González, Francisco'
'Garcia-Fernandez, Emilio'
'Martínez, David'
'Infantes, Lourdes'
'Orte, Angel'
'González-Vera, Juan A'
'Herranz, Rosario'
_publ_section_title
;
 Smart lanthanide antennas for sensing water.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5484
_journal_page_last               5487
_journal_paper_doi               10.1039/d0cc01725f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 H20 N O5 P'
_chemical_formula_sum            'C16 H20 N O5 P'
_chemical_formula_weight         337.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.79(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.804(4)
_cell_length_b                   13.802(5)
_cell_length_c                   16.169(3)
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.719
_cell_measurement_theta_min      2.256
_cell_volume                     3080.3(15)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SIR2014 Patterson'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Silicon pixel detector'
_diffrn_detector_type            'Pilatus 6M - Dectris'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XALOC-ALBA Syncrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31314
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        28.719
_diffrn_reflns_theta_max         28.719
_diffrn_reflns_theta_min         2.256
_diffrn_source                   synchrotron
_diffrn_source_type              'BL13-XALOC, Alba Synchrotron'
_exptl_absorpt_coefficient_mu    0.301
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0142(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0876
_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)+(0.1550P)²+3.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4277
_reflns_number_total             5029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01725f2.cif
_cod_data_source_block           tubo1
_cod_depositor_comments
'Adding full bibliography for 7126421--7126424.cif.'
_cod_database_code               7126422
_shelx_shelxl_version_number     2018/3
_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.
;
_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
 H101-N101 \\sim H201-N201
 with sigma of 0.02
3. Others
 Sof(H21H)=Sof(H21I)=Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H21F)=Sof(H21G)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C104(H10A,H10B), C105(H10C,H10D), C112(H11A,H11B), C114(H11F,H11G), C204(H20A,
 H20B), C205(H20C,H20D), C212(H21A,H21B), C214(H21F,H21G), C214(H21H,H21I)
4.b Aromatic/amide H refined with riding coordinates:
 C107(H107), C108(H108), C207(H207), C208(H208)
4.c Idealised Me refined as rotating group:
 C113(H11C,H11D,H11E), C115(H11H,H11I,H11J), C116(H11K,H11L,H11M), C213(H21C,
 H21D,H21E), C216(H21J,H21K,H21L), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
H101 H -0.099(3) 0.349(3) 0.220(3) 0.038(14) Uiso 1 1 d D . . . .
H201 H -0.004(3) 0.357(3) 0.380(3) 0.034(13) Uiso 1 1 d D . . . .
N101 N -0.0605(2) 0.3558(2) 0.18438(17) 0.0108(6) Uani 1 1 d D . . . .
O101 O 0.06568(16) 0.33010(17) 0.27322(13) 0.0143(6) Uani 1 1 d . . . . .
O102 O 0.26265(17) 0.42034(19) 0.21926(15) 0.0227(6) Uani 1 1 d . . . . .
O103 O 0.28162(16) 0.33812(18) 0.07761(15) 0.0189(6) Uani 1 1 d . . . . .
O104 O 0.25055(16) 0.23692(18) 0.19822(14) 0.0167(6) Uani 1 1 d . . . . .
O105 O -0.25746(16) 0.38074(18) 0.15245(14) 0.0167(6) Uani 1 1 d . . . . .
P1 P 0.22955(6) 0.34247(6) 0.16447(5) 0.0135(3) Uani 1 1 d . . . . .
C101 C 0.0361(2) 0.3447(2) 0.2009(2) 0.0124(8) Uani 1 1 d . . . . .
C102 C 0.1045(2) 0.3489(2) 0.1318(2) 0.0101(7) Uani 1 1 d . . . . .
C103 C 0.0689(2) 0.3589(2) 0.0538(2) 0.0122(7) Uani 1 1 d . . . . .
C104 C 0.1141(2) 0.3630(3) -0.03097(19) 0.0138(7) Uani 1 1 d . . . . .
H10A H 0.147584 0.301391 -0.043386 0.017 Uiso 1 1 calc R . . . .
H10B H 0.161759 0.416547 -0.033677 0.017 Uiso 1 1 calc R . . . .
C105 C 0.0293(2) 0.3805(2) -0.09345(19) 0.0152(8) Uani 1 1 d . . . . .
H10C H 0.038656 0.441946 -0.123874 0.018 Uiso 1 1 calc R . . . .
H10D H 0.024717 0.326705 -0.133835 0.018 Uiso 1 1 calc R . . . .
C106 C -0.0602(2) 0.3851(2) -0.0417(2) 0.0132(7) Uani 1 1 d . . . . .
C107 C -0.1571(3) 0.4003(3) -0.0598(2) 0.0170(8) Uani 1 1 d . . . . .
H107 H -0.178119 0.411514 -0.115177 0.020 Uiso 1 1 calc R . . . .
C108 C -0.2236(2) 0.3988(2) 0.0041(2) 0.0148(7) Uani 1 1 d . . . . .
H108 H -0.290187 0.408575 -0.008955 0.018 Uiso 1 1 calc R . . . .
C109 C -0.1965(2) 0.3837(2) 0.0862(2) 0.0138(7) Uani 1 1 d . . . . .
C110 C -0.0979(2) 0.3697(2) 0.1062(2) 0.0119(7) Uani 1 1 d . . . . .
C111 C -0.0332(2) 0.3703(2) 0.04098(19) 0.0112(7) Uani 1 1 d . . . . .
C112 C 0.3872(3) 0.3247(4) 0.0791(2) 0.0316(10) Uani 1 1 d . . . . .
H11A H 0.403552 0.257342 0.094960 0.038 Uiso 1 1 calc R . . . .
H11B H 0.417648 0.369180 0.119902 0.038 Uiso 1 1 calc R . . . .
C113 C 0.4235(3) 0.3461(3) -0.0057(2) 0.0319(10) Uani 1 1 d . . . . .
H11C H 0.390790 0.303706 -0.045917 0.048 Uiso 1 1 calc GR . . . .
H11D H 0.493536 0.334623 -0.007198 0.048 Uiso 1 1 calc GR . . . .
H11E H 0.409998 0.413902 -0.019629 0.048 Uiso 1 1 calc GR . . . .
C114 C 0.2588(3) 0.2144(3) 0.2857(2) 0.0247(9) Uani 1 1 d . . . . .
H11F H 0.196240 0.226509 0.313114 0.030 Uiso 1 1 calc R . . . .
H11G H 0.308825 0.255814 0.312228 0.030 Uiso 1 1 calc R . . . .
C115 C 0.2862(3) 0.1099(3) 0.2940(2) 0.0262(9) Uani 1 1 d . . . . .
H11H H 0.238413 0.069788 0.264455 0.039 Uiso 1 1 calc GR . . . .
H11I H 0.287747 0.091880 0.352597 0.039 Uiso 1 1 calc GR . . . .
H11J H 0.350329 0.099620 0.270278 0.039 Uiso 1 1 calc GR . . . .
C116 C -0.3593(2) 0.3815(3) 0.1338(2) 0.0232(9) Uani 1 1 d . . . . .
H11K H -0.375185 0.438715 0.100438 0.035 Uiso 1 1 calc GR . . . .
H11L H -0.395606 0.383455 0.185445 0.035 Uiso 1 1 calc GR . . . .
H11M H -0.376614 0.322811 0.102883 0.035 Uiso 1 1 calc GR . . . .
N201 N -0.0420(2) 0.3583(2) 0.41842(17) 0.0102(6) Uani 1 1 d D . . . .
O201 O -0.16841(16) 0.33339(17) 0.32971(13) 0.0146(6) Uani 1 1 d . . . . .
O202 O -0.38971(17) 0.34968(19) 0.52647(15) 0.0213(6) Uani 1 1 d . . . . .
O203 O -0.35267(16) 0.4268(2) 0.38537(15) 0.0236(6) Uani 1 1 d . . . . .
O204 O -0.35649(16) 0.24558(19) 0.40429(14) 0.0192(6) Uani 1 1 d . . . . .
O205 O 0.15222(15) 0.38918(18) 0.44546(14) 0.0150(6) Uani 1 1 d . . . . .
P2 P -0.33313(6) 0.34321(7) 0.45022(6) 0.0157(3) Uani 1 1 d . . . . .
C201 C -0.1390(2) 0.3469(2) 0.4017(2) 0.0123(7) Uani 1 1 d . . . . .
C202 C -0.2055(2) 0.3508(2) 0.4722(2) 0.0102(7) Uani 1 1 d . . . . .
C203 C -0.1692(2) 0.3655(2) 0.5501(2) 0.0130(7) Uani 1 1 d . . . . .
C204 C -0.2140(2) 0.3727(3) 0.63504(19) 0.0164(8) Uani 1 1 d . . . . .
H20A H -0.245516 0.310869 0.650135 0.020 Uiso 1 1 calc R . . . .
H20B H -0.263102 0.425014 0.636160 0.020 Uiso 1 1 calc R . . . .
C205 C -0.1290(2) 0.3957(3) 0.6954(2) 0.0159(7) Uani 1 1 d . . . . .
H20C H -0.138440 0.459368 0.722236 0.019 Uiso 1 1 calc R . . . .
H20D H -0.123372 0.345283 0.738792 0.019 Uiso 1 1 calc R . . . .
C206 C -0.0399(2) 0.3967(2) 0.64227(19) 0.0127(7) Uani 1 1 d . . . . .
C207 C 0.0573(2) 0.4131(2) 0.6593(2) 0.0154(7) Uani 1 1 d . . . . .
H207 H 0.078956 0.425466 0.714352 0.018 Uiso 1 1 calc R . . . .
C208 C 0.1232(2) 0.4111(2) 0.5942(2) 0.0151(7) Uani 1 1 d . . . . .
H208 H 0.189845 0.422751 0.605904 0.018 Uiso 1 1 calc R . . . .
C209 C 0.0945(2) 0.3929(2) 0.5135(2) 0.0122(7) Uani 1 1 d . . . . .
C210 C -0.0046(2) 0.3766(2) 0.49581(19) 0.0102(7) Uani 1 1 d . . . . .
C211 C -0.0681(2) 0.3791(2) 0.5615(2) 0.0114(7) Uani 1 1 d . . . . .
C212 C -0.4320(3) 0.4941(3) 0.3938(2) 0.0294(9) Uani 1 1 d . . . . .
H21A H -0.415949 0.555895 0.366064 0.035 Uiso 1 1 calc R . . . .
H21B H -0.442505 0.507857 0.453150 0.035 Uiso 1 1 calc R . . . .
C213 C -0.5225(3) 0.4525(4) 0.3561(3) 0.0449(12) Uani 1 1 d . . . . .
H21C H -0.514518 0.446083 0.296192 0.067 Uiso 1 1 calc GR . . . .
H21D H -0.577229 0.495589 0.367179 0.067 Uiso 1 1 calc GR . . . .
H21E H -0.534942 0.388616 0.380129 0.067 Uiso 1 1 calc GR . . . .
C214 C -0.3547(3) 0.2264(3) 0.3159(2) 0.0324(10) Uani 1 1 d . . . . .
H21F H -0.342531 0.288063 0.286459 0.039 Uiso 0.707(18) 1 calc R . P A 1
H21G H -0.299972 0.182290 0.304293 0.039 Uiso 0.707(18) 1 calc R . P A 1
H21H H -0.287219 0.226371 0.295823 0.039 Uiso 0.293(18) 1 calc R . P A 2
H21I H -0.391980 0.276325 0.285121 0.039 Uiso 0.293(18) 1 calc R . P A 2
C216 C 0.2544(2) 0.3934(3) 0.4592(2) 0.0206(8) Uani 1 1 d . . . . .
H21J H 0.271230 0.454585 0.486584 0.031 Uiso 1 1 calc GR . . . .
H21K H 0.287486 0.389507 0.406044 0.031 Uiso 1 1 calc GR . . . .
H21L H 0.274713 0.339040 0.494332 0.031 Uiso 1 1 calc GR . . . .
C15A C -0.4414(5) 0.1846(7) 0.2839(4) 0.039(3) Uani 0.707(18) 1 d . . P A 1
H15A H -0.456016 0.125295 0.314712 0.059 Uiso 0.707(18) 1 calc GR . P A 1
H15B H -0.433180 0.168853 0.225351 0.059 Uiso 0.707(18) 1 calc GR . P A 1
H15C H -0.494867 0.230690 0.289715 0.059 Uiso 0.707(18) 1 calc GR . P A 1
C15B C -0.4013(12) 0.1257(14) 0.3042(10) 0.033(5) Uani 0.293(18) 1 d . . P A 2
H15D H -0.350732 0.075883 0.305852 0.049 Uiso 0.293(18) 1 calc GR . P A 2
H15E H -0.435366 0.123313 0.250659 0.049 Uiso 0.293(18) 1 calc GR . P A 2
H15F H -0.447400 0.113976 0.348634 0.049 Uiso 0.293(18) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0023 '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 0.0089 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0152 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1311 0.1291 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C101 N101 H101 120(4) . . ?
C101 N101 C110 123.4(3) . . ?
C110 N101 H101 116(4) . . ?
C112 O103 P1 116.8(2) . . ?
C114 O104 P1 123.0(2) . . ?
C109 O105 C116 116.5(3) . . ?
O102 P1 O103 114.98(13) . . ?
O102 P1 O104 114.45(14) . . ?
O102 P1 C102 115.61(15) . . ?
O103 P1 C102 100.72(15) . . ?
O104 P1 O103 100.80(13) . . ?
O104 P1 C102 108.48(13) . . ?
N101 C101 C102 118.8(3) . . ?
O101 C101 N101 120.5(3) . . ?
O101 C101 C102 120.8(3) . . ?
C101 C102 P1 113.4(2) . . ?
C103 C102 P1 127.8(3) . . ?
C103 C102 C101 118.8(3) . . ?
C102 C103 C104 134.2(3) . . ?
C102 C103 C111 119.4(3) . . ?
C111 C103 C104 106.4(3) . . ?
C103 C104 H10A 110.5 . . ?
C103 C104 H10B 110.5 . . ?
C103 C104 C105 106.1(3) . . ?
H10A C104 H10B 108.7 . . ?
C105 C104 H10A 110.5 . . ?
C105 C104 H10B 110.5 . . ?
C104 C105 H10C 110.7 . . ?
C104 C105 H10D 110.7 . . ?
H10C C105 H10D 108.8 . . ?
C106 C105 C104 105.2(3) . . ?
C106 C105 H10C 110.7 . . ?
C106 C105 H10D 110.7 . . ?
C107 C106 C105 133.6(3) . . ?
C107 C106 C111 118.0(3) . . ?
C111 C106 C105 108.4(3) . . ?
C106 C107 H107 120.4 . . ?
C106 C107 C108 119.1(3) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 118.6 . . ?
C109 C108 C107 122.7(3) . . ?
C109 C108 H108 118.6 . . ?
O105 C109 C108 126.2(3) . . ?
O105 C109 C110 114.7(3) . . ?
C108 C109 C110 119.1(3) . . ?
N101 C110 C109 125.6(3) . . ?
N101 C110 C111 117.5(3) . . ?
C111 C110 C109 117.0(3) . . ?
C106 C111 C103 113.8(3) . . ?
C110 C111 C103 122.1(3) . . ?
C110 C111 C106 124.0(3) . . ?
O103 C112 H11A 110.2 . . ?
O103 C112 H11B 110.2 . . ?
O103 C112 C113 107.8(3) . . ?
H11A C112 H11B 108.5 . . ?
C113 C112 H11A 110.2 . . ?
C113 C112 H11B 110.2 . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11D 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
O104 C114 H11F 110.1 . . ?
O104 C114 H11G 110.1 . . ?
O104 C114 C115 108.1(3) . . ?
H11F C114 H11G 108.4 . . ?
C115 C114 H11F 110.1 . . ?
C115 C114 H11G 110.1 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11I 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
O105 C116 H11K 109.5 . . ?
O105 C116 H11L 109.5 . . ?
O105 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C201 N201 H201 119(3) . . ?
C210 N201 H201 117(3) . . ?
C210 N201 C201 123.8(3) . . ?
C212 O203 P2 122.0(2) . . ?
C214 O204 P2 127.9(2) . . ?
C209 O205 C216 117.4(3) . . ?
O202 P2 O203 115.10(14) . . ?
O202 P2 O204 109.91(14) . . ?
O202 P2 C202 111.21(15) . . ?
O203 P2 C202 104.27(14) . . ?
O204 P2 O203 106.29(14) . . ?
O204 P2 C202 109.78(14) . . ?
N201 C201 C202 117.3(3) . . ?
O201 C201 N201 120.5(3) . . ?
O201 C201 C202 122.1(3) . . ?
C201 C202 P2 117.7(2) . . ?
C203 C202 P2 122.5(2) . . ?
C203 C202 C201 119.7(3) . . ?
C202 C203 C204 134.1(3) . . ?
C202 C203 C211 119.3(3) . . ?
C211 C203 C204 106.6(3) . . ?
C203 C204 H20A 110.6 . . ?
C203 C204 H20B 110.6 . . ?
C203 C204 C205 105.6(3) . . ?
H20A C204 H20B 108.8 . . ?
C205 C204 H20A 110.6 . . ?
C205 C204 H20B 110.6 . . ?
C204 C205 H20C 110.7 . . ?
C204 C205 H20D 110.7 . . ?
H20C C205 H20D 108.8 . . ?
C206 C205 C204 105.0(3) . . ?
C206 C205 H20C 110.7 . . ?
C206 C205 H20D 110.7 . . ?
C207 C206 C205 133.1(3) . . ?
C211 C206 C205 108.4(3) . . ?
C211 C206 C207 118.5(3) . . ?
C206 C207 H207 120.5 . . ?
C206 C207 C208 119.0(3) . . ?
C208 C207 H207 120.5 . . ?
C207 C208 H208 118.9 . . ?
C209 C208 C207 122.1(3) . . ?
C209 C208 H208 118.9 . . ?
O205 C209 C208 127.1(3) . . ?
O205 C209 C210 113.9(3) . . ?
C208 C209 C210 119.0(3) . . ?
N201 C210 C209 124.5(3) . . ?
N201 C210 C211 118.0(3) . . ?
C211 C210 C209 117.5(3) . . ?
C206 C211 C203 114.3(3) . . ?
C206 C211 C210 123.9(3) . . ?
C210 C211 C203 121.8(3) . . ?
O203 C212 H21A 109.6 . . ?
O203 C212 H21B 109.6 . . ?
O203 C212 C213 110.1(3) . . ?
H21A C212 H21B 108.2 . . ?
C213 C212 H21A 109.6 . . ?
C213 C212 H21B 109.6 . . ?
C212 C213 H21C 109.5 . . ?
C212 C213 H21D 109.5 . . ?
C212 C213 H21E 109.5 . . ?
H21C C213 H21D 109.5 . . ?
H21C C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
O204 C214 H21F 108.8 . . ?
O204 C214 H21G 108.8 . . ?
O204 C214 H21H 110.6 . . ?
O204 C214 H21I 110.6 . . ?
O204 C214 C15B 105.7(7) . . ?
H21F C214 H21G 107.7 . . ?
H21H C214 H21I 108.7 . . ?
C15A C214 O204 113.9(4) . . ?
C15A C214 H21F 108.8 . . ?
C15A C214 H21G 108.8 . . ?
C15B C214 H21H 110.6 . . ?
C15B C214 H21I 110.6 . . ?
O205 C216 H21J 109.5 . . ?
O205 C216 H21K 109.5 . . ?
O205 C216 H21L 109.5 . . ?
H21J C216 H21K 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
C214 C15A H15A 109.5 . . ?
C214 C15A H15B 109.5 . . ?
C214 C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C214 C15B H15D 109.5 . . ?
C214 C15B H15E 109.5 . . ?
C214 C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
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
N101 H101 0.80(4) . ?
N101 C101 1.365(5) . ?
N101 C110 1.372(4) . ?
O101 C101 1.249(4) . ?
O102 P1 1.462(3) . ?
O103 P1 1.588(2) . ?
O103 C112 1.469(4) . ?
O104 P1 1.581(3) . ?
O104 C114 1.451(4) . ?
O105 C109 1.371(4) . ?
O105 C116 1.433(4) . ?
P1 C102 1.800(3) . ?
C101 C102 1.475(4) . ?
C102 C103 1.355(5) . ?
C103 C104 1.515(4) . ?
C103 C111 1.429(5) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.555(5) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.504(4) . ?
C106 C107 1.381(5) . ?
C106 C111 1.398(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.391(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(5) . ?
C109 C110 1.409(5) . ?
C110 C111 1.392(4) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.496(5) . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C114 C115 1.497(6) . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
N201 H201 0.81(4) . ?
N201 C201 1.372(4) . ?
N201 C210 1.370(4) . ?
O201 C201 1.241(4) . ?
O202 P2 1.471(3) . ?
O203 P2 1.579(3) . ?
O203 C212 1.445(4) . ?
O204 P2 1.570(3) . ?
O204 C214 1.454(4) . ?
O205 C209 1.368(4) . ?
O205 C216 1.426(4) . ?
P2 C202 1.796(3) . ?
C201 C202 1.474(4) . ?
C202 C203 1.364(5) . ?
C203 C204 1.518(4) . ?
C203 C211 1.418(4) . ?
C204 H20A 0.9900 . ?
C204 H20B 0.9900 . ?
C204 C205 1.549(5) . ?
C205 H20C 0.9900 . ?
C205 H20D 0.9900 . ?
C205 C206 1.509(4) . ?
C206 C207 1.385(5) . ?
C206 C211 1.378(5) . ?
C207 H207 0.9500 . ?
C207 C208 1.402(5) . ?
C208 H208 0.9500 . ?
C208 C209 1.382(5) . ?
C209 C210 1.411(5) . ?
C210 C211 1.387(4) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.497(6) . ?
C213 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C214 H21F 0.9900 . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 C15A 1.421(7) . ?
C214 C15B 1.543(17) . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
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
N101 C101 C102 P1 175.5(2) . . . . ?
N101 C101 C102 C103 -3.0(4) . . . . ?
N101 C110 C111 C103 -1.2(5) . . . . ?
N101 C110 C111 C106 -179.0(3) . . . . ?
O101 C101 C102 P1 -5.5(4) . . . . ?
O101 C101 C102 C103 176.0(3) . . . . ?
O102 P1 C102 C101 -60.7(3) . . . . ?
O102 P1 C102 C103 117.6(3) . . . . ?
O103 P1 C102 C101 174.7(2) . . . . ?
O103 P1 C102 C103 -6.9(3) . . . . ?
O104 P1 C102 C101 69.4(2) . . . . ?
O104 P1 C102 C103 -112.3(3) . . . . ?
O105 C109 C110 N101 -1.3(5) . . . . ?
O105 C109 C110 C111 178.9(3) . . . . ?
P1 O103 C112 C113 -166.8(3) . . . . ?
P1 O104 C114 C115 -175.7(2) . . . . ?
P1 C102 C103 C104 3.7(6) . . . . ?
P1 C102 C103 C111 -175.0(2) . . . . ?
C101 N101 C110 C109 -178.4(3) . . . . ?
C101 N101 C110 C111 1.4(5) . . . . ?
C101 C102 C103 C104 -178.0(3) . . . . ?
C101 C102 C103 C111 3.3(4) . . . . ?
C102 C103 C104 C105 -177.5(4) . . . . ?
C102 C103 C111 C106 176.8(3) . . . . ?
C102 C103 C111 C110 -1.2(5) . . . . ?
C103 C104 C105 C106 -0.2(3) . . . . ?
C104 C103 C111 C106 -2.3(4) . . . . ?
C104 C103 C111 C110 179.7(3) . . . . ?
C104 C105 C106 C107 178.9(4) . . . . ?
C104 C105 C106 C111 -1.1(4) . . . . ?
C105 C106 C107 C108 179.1(3) . . . . ?
C105 C106 C111 C103 2.2(4) . . . . ?
C105 C106 C111 C110 -179.9(3) . . . . ?
C106 C107 C108 C109 0.7(5) . . . . ?
C107 C106 C111 C103 -177.8(3) . . . . ?
C107 C106 C111 C110 0.1(5) . . . . ?
C107 C108 C109 O105 -179.6(3) . . . . ?
C107 C108 C109 C110 0.3(5) . . . . ?
C108 C109 C110 N101 178.8(3) . . . . ?
C108 C109 C110 C111 -1.1(5) . . . . ?
C109 C110 C111 C103 178.7(3) . . . . ?
C109 C110 C111 C106 0.9(5) . . . . ?
C110 N101 C101 O101 -178.4(3) . . . . ?
C110 N101 C101 C102 0.6(5) . . . . ?
C111 C103 C104 C105 1.4(3) . . . . ?
C111 C106 C107 C108 -0.9(5) . . . . ?
C112 O103 P1 O102 59.6(3) . . . . ?
C112 O103 P1 O104 -64.1(3) . . . . ?
C112 O103 P1 C102 -175.4(3) . . . . ?
C114 O104 P1 O102 27.2(3) . . . . ?
C114 O104 P1 O103 151.2(2) . . . . ?
C114 O104 P1 C102 -103.5(3) . . . . ?
C116 O105 C109 C108 8.1(5) . . . . ?
C116 O105 C109 C110 -171.8(3) . . . . ?
N201 C201 C202 P2 176.4(2) . . . . ?
N201 C201 C202 C203 0.1(4) . . . . ?
N201 C210 C211 C203 -1.4(5) . . . . ?
N201 C210 C211 C206 -180.0(3) . . . . ?
O201 C201 C202 P2 -4.0(4) . . . . ?
O201 C201 C202 C203 179.7(3) . . . . ?
O202 P2 C202 C201 -179.1(2) . . . . ?
O202 P2 C202 C203 -2.9(3) . . . . ?
O203 P2 C202 C201 -54.5(3) . . . . ?
O203 P2 C202 C203 121.7(3) . . . . ?
O204 P2 C202 C201 59.0(3) . . . . ?
O204 P2 C202 C203 -124.8(3) . . . . ?
O205 C209 C210 N201 0.2(5) . . . . ?
O205 C209 C210 C211 180.0(3) . . . . ?
P2 O203 C212 C213 -85.9(4) . . . . ?
P2 O204 C214 C15A -127.5(6) . . . . ?
P2 O204 C214 C15B -169.9(8) . . . . ?
P2 C202 C203 C204 4.4(6) . . . . ?
P2 C202 C203 C211 -174.6(2) . . . . ?
C201 N201 C210 C209 -177.0(3) . . . . ?
C201 N201 C210 C211 3.2(5) . . . . ?
C201 C202 C203 C204 -179.4(3) . . . . ?
C201 C202 C203 C211 1.6(5) . . . . ?
C202 C203 C204 C205 -177.0(4) . . . . ?
C202 C203 C211 C206 177.8(3) . . . . ?
C202 C203 C211 C210 -0.9(5) . . . . ?
C203 C204 C205 C206 -1.9(3) . . . . ?
C204 C203 C211 C206 -1.5(4) . . . . ?
C204 C203 C211 C210 179.8(3) . . . . ?
C204 C205 C206 C207 179.7(4) . . . . ?
C204 C205 C206 C211 1.1(4) . . . . ?
C205 C206 C207 C208 -178.5(3) . . . . ?
C205 C206 C211 C203 0.2(4) . . . . ?
C205 C206 C211 C210 178.9(3) . . . . ?
C206 C207 C208 C209 -0.4(5) . . . . ?
C207 C206 C211 C203 -178.6(3) . . . . ?
C207 C206 C211 C210 0.0(5) . . . . ?
C207 C208 C209 O205 -180.0(3) . . . . ?
C207 C208 C209 C210 0.7(5) . . . . ?
C208 C209 C210 N201 179.6(3) . . . . ?
C208 C209 C210 C211 -0.6(5) . . . . ?
C209 C210 C211 C203 178.8(3) . . . . ?
C209 C210 C211 C206 0.3(5) . . . . ?
C210 N201 C201 O201 177.8(3) . . . . ?
C210 N201 C201 C202 -2.6(5) . . . . ?
C211 C203 C204 C205 2.1(4) . . . . ?
C211 C206 C207 C208 0.0(5) . . . . ?
C212 O203 P2 O202 -10.5(3) . . . . ?
C212 O203 P2 O204 111.4(3) . . . . ?
C212 O203 P2 C202 -132.6(3) . . . . ?
C214 O204 P2 O202 150.0(3) . . . . ?
C214 O204 P2 O203 24.8(3) . . . . ?
C214 O204 P2 C202 -87.4(3) . . . . ?
C216 O205 C209 C208 7.8(5) . . . . ?
C216 O205 C209 C210 -172.8(3) . . . . ?
