#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:00:18 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293848 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/64/7716405.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_7716405
loop_
_publ_author_name
'Ahmed, Naushad'
'Sahu, Prem Prakash'
'Chakraborty, Amit'
'Flores Gonzalez, Jessica'
'Ali, Junaid'
'Kalita, Pankaj'
'Pointillart, Fabrice'
'Singh, Saurabh Kumar'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 In situ hydrolysis of a carbophosphazene ligand leads to
 one-dimensional lanthanide coordination polymers. Synthesis, structure
 and dynamic magnetic studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11563
_journal_page_last               11577
_journal_paper_doi               10.1039/d4dt00582a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H34 Er N12 O12 P2, Cl, 2(C H4 O)'
_chemical_formula_sum            'C15 H42 Cl Er N12 O14 P2'
_chemical_formula_weight         879.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.052(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9252(3)
_cell_length_b                   13.7997(3)
_cell_length_c                   18.2660(5)
_cell_measurement_reflns_used    14619
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.9270
_cell_measurement_theta_min      2.9530
_cell_volume                     3233.35(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  96.00   0.50    7.29    --    7.10  77.00  60.00   90
  2  ω     50.00  95.00   0.50    7.29    --    7.10  77.00  30.00   90
  3  ω     50.00  75.00   0.50    7.29    --    7.10  77.00 120.00   50
  4  ω    -28.00  -1.00   0.50    7.29    --   -7.50 -77.00-150.00   54
  5  ω    -76.00  31.00   0.50    7.29    --   -7.50 -77.00 150.00  214
  6  ω     -9.00  54.00   0.50    7.29    --   -7.50  57.00-120.00  126
  7  ω     -7.00  19.00   0.50    7.29    --   -7.50 -77.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.919
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.243
_refine_diff_density_min         -2.810
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0404
_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)+(0.0625P)²+4.7213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6514
_reflns_number_total             7610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00582a2.cif
_cod_data_source_block           er
_cod_depositor_comments
'Adding full bibliography for 7716403--7716406.cif.'
_cod_database_code               7716405
_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.
;
_shelx_estimated_absorpt_t_max   0.642
_shelx_estimated_absorpt_t_min   0.524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 P1-H2
 1.946318 with sigma of 0.02
 Er1-H2
 2.717119 with sigma of 0.02
 P2-H5
 1.950498 with sigma of 0.02
 Er1-H5
 2.840606 with sigma of 0.02
 Er1-H1WA \\sim Er1-H1WB
 with sigma of 0.02
3.a Riding coordinates:
 O2(H2), O1(H1), O3S(H3S)
3.b Free rotating group:
 O1W(H1WA,H1WB)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N3(H3)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C1(H1A,H1B,H1C),
 C12(H12A,H12B,H12C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C),
 C11(H11A,H11B,H11C), C3S(H3SA,H3SB,H3SC), C15(H15A,H15B,H15C)
3.e Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_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
;
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'
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
Er1 Er 0.69535(2) 0.12193(2) 0.26900(2) 0.01170(8) Uani 1 1 d D . . . .
P1 P 0.58296(7) 0.34105(7) 0.31776(5) 0.01232(19) Uani 1 1 d D . . . .
P2 P 0.71013(7) -0.14209(7) 0.29870(5) 0.01186(19) Uani 1 1 d D . . . .
Cl1 Cl 0.42569(10) -0.13204(9) 0.19758(9) 0.0395(3) Uani 1 1 d . . . . .
O5 O 0.69983(19) -0.05184(19) 0.25315(14) 0.0136(5) Uani 1 1 d D . . . .
H5 H 0.689(4) -0.0679(13) 0.2081(6) 0.020 Uiso 1 1 d D U . . .
O3 O 0.5628(2) 0.39365(19) 0.24644(15) 0.0161(6) Uani 1 1 d . . . . .
O2 O 0.59240(19) 0.23363(18) 0.31526(14) 0.0145(5) Uani 1 1 d D . . . .
H2 H 0.541153 0.205480 0.327170 0.022 Uiso 1 1 d DR U . . .
O4 O 0.7221(2) -0.23337(19) 0.25676(15) 0.0160(5) Uani 1 1 d . . . . .
O10 O 0.7177(2) 0.0934(2) 0.14018(16) 0.0223(6) Uani 1 1 d . . . . .
O6 O 0.6857(2) 0.05790(19) 0.39022(15) 0.0182(6) Uani 1 1 d . . . . .
O7 O 0.7933(2) 0.1766(2) 0.38968(16) 0.0211(6) Uani 1 1 d . . . . .
O9 O 0.5846(2) 0.1810(2) 0.15731(15) 0.0212(6) Uani 1 1 d . . . . .
O1 O 0.5228(2) 0.0540(2) 0.26285(17) 0.0229(6) Uani 1 1 d . . . . .
H1 H 0.514998 -0.001536 0.247114 0.034 Uiso 1 1 d R U . . .
O1W O 0.8691(2) 0.0742(2) 0.27196(18) 0.0218(6) Uani 1 1 d G . . . .
H1WA H 0.889936 0.018554 0.260231 0.033 Uiso 1 1 d DG U . . .
H1WB H 0.921273 0.111065 0.269756 0.033 Uiso 1 1 d DG U . . .
O8 O 0.7666(3) 0.1117(2) 0.49424(19) 0.0300(8) Uani 1 1 d . . . . .
N1 N 0.6856(3) 0.3903(2) 0.36887(19) 0.0151(7) Uani 1 1 d . . . . .
N12 N 0.6388(3) 0.1411(2) 0.11209(19) 0.0163(7) Uani 1 1 d . . . . .
N8 N 0.6108(3) -0.1506(2) 0.34888(18) 0.0157(7) Uani 1 1 d . . . . .
O11 O 0.6163(3) 0.1488(2) 0.04493(16) 0.0269(7) Uani 1 1 d . . . . .
N6 N 0.8074(3) -0.1320(2) 0.36742(19) 0.0163(7) Uani 1 1 d . . . . .
H6 H 0.868969 -0.124259 0.355060 0.020 Uiso 1 1 calc R U . . .
N11 N 0.7490(3) 0.1154(2) 0.4264(2) 0.0171(7) Uani 1 1 d . . . . .
N3 N 0.4925(3) 0.3691(2) 0.37351(19) 0.0148(7) Uani 1 1 d . . . . .
H3 H 0.429596 0.381064 0.354529 0.018 Uiso 1 1 calc R U . . .
N2 N 0.6156(3) 0.3690(2) 0.4822(2) 0.0182(7) Uani 1 1 d . . . . .
N7 N 0.7079(3) -0.1402(2) 0.46839(19) 0.0181(7) Uani 1 1 d . . . . .
N5 N 0.7935(3) 0.3846(2) 0.4801(2) 0.0207(8) Uani 1 1 d . . . . .
N9 N 0.5300(3) -0.1355(3) 0.4547(2) 0.0204(8) Uani 1 1 d . . . . .
N10 N 0.8853(3) -0.1297(2) 0.4874(2) 0.0241(8) Uani 1 1 d . . . . .
N4 N 0.4406(3) 0.3796(2) 0.4895(2) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.6973(3) 0.3804(3) 0.4437(2) 0.0167(8) Uani 1 1 d . . . . .
C8 C 0.7993(3) -0.1348(3) 0.4407(2) 0.0173(8) Uani 1 1 d . . . . .
C3 C 0.5177(4) 0.3730(2) 0.4485(2) 0.0170(8) Uani 1 1 d . . . . .
O3S O 0.3059(3) 0.3647(4) 0.2753(2) 0.0596(14) Uani 1 1 d . . . . .
H3S H 0.244903 0.365529 0.283292 0.089 Uiso 1 1 d R U . . .
C9 C 0.6192(3) -0.1410(3) 0.4243(2) 0.0156(8) Uani 1 1 d . . . . .
C7 C 0.4610(4) 0.3865(3) 0.5699(2) 0.0241(10) Uani 1 1 d . . . . .
H7A H 0.441234 0.327009 0.591531 0.036 Uiso 1 1 calc R U . . .
H7B H 0.421257 0.439009 0.586719 0.036 Uiso 1 1 calc R U . . .
H7C H 0.533935 0.398168 0.584161 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8856(3) 0.3868(3) 0.4410(3) 0.0228(9) Uani 1 1 d . . . . .
H4A H 0.879448 0.337873 0.403350 0.034 Uiso 1 1 calc R U . . .
H4B H 0.946775 0.374733 0.475191 0.034 Uiso 1 1 calc R U . . .
H4C H 0.891208 0.449340 0.418729 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4289(4) -0.1368(3) 0.4101(3) 0.0279(10) Uani 1 1 d . . . . .
H13A H 0.425248 -0.084917 0.374888 0.042 Uiso 1 1 calc R U . . .
H13B H 0.375039 -0.128759 0.441417 0.042 Uiso 1 1 calc R U . . .
H13C H 0.419582 -0.197591 0.384597 0.042 Uiso 1 1 calc R U . . .
C1 C 0.4234(4) 0.1011(4) 0.2575(3) 0.0339(11) Uani 1 1 d . . . . .
H1A H 0.419041 0.148977 0.219087 0.051 Uiso 1 1 calc R U . . .
H1B H 0.415328 0.131902 0.303574 0.051 Uiso 1 1 calc R U . . .
H1C H 0.369073 0.054021 0.246181 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5320(4) -0.1247(3) 0.5343(3) 0.0280(11) Uani 1 1 d . . . . .
H12A H 0.504319 -0.182183 0.554332 0.042 Uiso 1 1 calc R U . . .
H12B H 0.490429 -0.069882 0.544604 0.042 Uiso 1 1 calc R U . . .
H12C H 0.602511 -0.115082 0.556454 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8129(4) 0.3828(3) 0.5604(3) 0.0321(11) Uani 1 1 d . . . . .
H5A H 0.747662 0.383252 0.580463 0.048 Uiso 1 1 calc R U . . .
H5B H 0.852838 0.438839 0.577483 0.048 Uiso 1 1 calc R U . . .
H5C H 0.851018 0.325261 0.576090 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9889(4) -0.1281(3) 0.4615(3) 0.0286(10) Uani 1 1 d . . . . .
H10A H 0.996931 -0.184477 0.431873 0.043 Uiso 1 1 calc R U . . .
H10B H 1.041954 -0.127905 0.503160 0.043 Uiso 1 1 calc R U . . .
H10C H 0.995424 -0.070888 0.432465 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3307(4) 0.3790(3) 0.4565(3) 0.0259(11) Uani 1 1 d . . . . .
H6A H 0.317922 0.433282 0.423797 0.039 Uiso 1 1 calc R U . . .
H6B H 0.286380 0.383204 0.494839 0.039 Uiso 1 1 calc R U . . .
H6C H 0.316273 0.319938 0.429314 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8810(4) -0.1372(4) 0.5668(3) 0.0375(12) Uani 1 1 d . . . . .
H11A H 0.823793 -0.099229 0.579853 0.056 Uiso 1 1 calc R U . . .
H11B H 0.944989 -0.113479 0.592873 0.056 Uiso 1 1 calc R U . . .
H11C H 0.871375 -0.203711 0.579665 0.056 Uiso 1 1 calc R U . . .
C3S C 0.3092(5) 0.3655(6) 0.2002(4) 0.060(2) Uani 1 1 d . . . . .
H3SA H 0.274116 0.309209 0.178528 0.090 Uiso 1 1 calc R U . . .
H3SB H 0.380433 0.365128 0.190350 0.090 Uiso 1 1 calc R U . . .
H3SC H 0.275175 0.422802 0.179350 0.090 Uiso 1 1 calc R U . . .
O14 O 1.0407(3) 0.1708(4) 0.2400(3) 0.0601(12) Uani 1 1 d . . . . .
H14 H 1.050398 0.222195 0.262272 0.090 Uiso 1 1 calc R U . . .
C15 C 1.1380(7) 0.1219(5) 0.2389(4) 0.069(2) Uani 1 1 d . . . . .
H15A H 1.175909 0.151425 0.202703 0.103 Uiso 1 1 calc R U . . .
H15B H 1.125468 0.054939 0.226564 0.103 Uiso 1 1 calc R U . . .
H15C H 1.178096 0.126496 0.286612 0.103 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
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
O5 Er1 O10 73.56(9) . . ?
O5 Er1 O7 112.64(9) . . ?
O5 Er1 O9 104.32(9) . . ?
O2 Er1 O5 138.01(9) . . ?
O2 Er1 O4 78.33(9) . 2_655 ?
O2 Er1 O10 127.89(9) . . ?
O2 Er1 O6 78.88(9) . . ?
O2 Er1 O7 74.05(9) . . ?
O2 Er1 O9 77.14(9) . . ?
O2 Er1 O1 72.52(9) . . ?
O2 Er1 O1W 142.23(10) . . ?
O4 Er1 O5 143.58(8) 2_655 . ?
O4 Er1 O10 80.34(10) 2_655 . ?
O4 Er1 O6 125.19(9) 2_655 . ?
O4 Er1 O7 74.21(9) 2_655 . ?
O4 Er1 O9 77.61(9) 2_655 . ?
O4 Er1 O1 139.96(9) 2_655 . ?
O10 Er1 O7 141.86(9) . . ?
O10 Er1 O9 51.98(9) . . ?
O6 Er1 O5 75.53(9) . . ?
O6 Er1 O10 148.93(9) . . ?
O6 Er1 O7 51.74(9) . . ?
O6 Er1 O9 142.08(9) . . ?
O6 Er1 O1 75.35(10) . . ?
O9 Er1 O7 142.97(10) . . ?
O1 Er1 O5 69.14(9) . . ?
O1 Er1 O10 96.38(10) . . ?
O1 Er1 O7 121.35(10) . . ?
O1 Er1 O9 69.66(10) . . ?
O1W Er1 O5 71.68(9) . . ?
O1W Er1 O4 77.54(9) . 2_655 ?
O1W Er1 O10 75.47(10) . . ?
O1W Er1 O6 91.93(10) . . ?
O1W Er1 O7 71.67(10) . . ?
O1W Er1 O9 124.59(10) . . ?
O1W Er1 O1 140.67(10) . . ?
O3 P1 O2 117.76(16) . . ?
O3 P1 N1 109.45(17) . . ?
O3 P1 N3 110.91(16) . . ?
O2 P1 N1 111.10(16) . . ?
O2 P1 N3 108.20(15) . . ?
N1 P1 N3 97.54(17) . . ?
O5 P2 N8 110.00(16) . . ?
O5 P2 N6 110.88(16) . . ?
O4 P2 O5 115.18(16) . . ?
O4 P2 N8 110.92(16) . . ?
O4 P2 N6 109.90(16) . . ?
N6 P2 N8 98.74(17) . . ?
Er1 O5 H5 111.9(12) . . ?
P2 O5 Er1 139.63(16) . . ?
P2 O5 H5 108.4(12) . . ?
Er1 O2 H2 107.9 . . ?
P1 O2 Er1 137.97(15) . . ?
P1 O2 H2 113.1 . . ?
P2 O4 Er1 154.49(17) . 2_645 ?
N12 O10 Er1 97.0(2) . . ?
N11 O6 Er1 98.5(2) . . ?
N11 O7 Er1 93.0(2) . . ?
N12 O9 Er1 94.8(2) . . ?
Er1 O1 H1 117.0 . . ?
C1 O1 Er1 130.1(3) . . ?
C1 O1 H1 109.2 . . ?
Er1 O1W H1WA 125.7 . . ?
Er1 O1W H1WB 126.6 . . ?
H1WA O1W H1WB 104.6 . . ?
C2 N1 P1 120.1(3) . . ?
O10 N12 O9 116.2(3) . . ?
O11 N12 O10 121.9(3) . . ?
O11 N12 O9 122.0(3) . . ?
C9 N8 P2 124.8(3) . . ?
P2 N6 H6 116.6 . . ?
C8 N6 P2 126.7(3) . . ?
C8 N6 H6 116.6 . . ?
O7 N11 O6 116.7(3) . . ?
O8 N11 O6 121.7(3) . . ?
O8 N11 O7 121.6(3) . . ?
P1 N3 H3 119.5 . . ?
C3 N3 P1 121.1(3) . . ?
C3 N3 H3 119.5 . . ?
C3 N2 C2 120.8(4) . . ?
C9 N7 C8 120.7(4) . . ?
C2 N5 C4 121.5(4) . . ?
C2 N5 C5 122.3(4) . . ?
C5 N5 C4 116.2(4) . . ?
C9 N9 C13 121.9(4) . . ?
C9 N9 C12 120.4(4) . . ?
C13 N9 C12 117.7(4) . . ?
C8 N10 C10 121.4(4) . . ?
C8 N10 C11 120.4(4) . . ?
C11 N10 C10 117.8(4) . . ?
C3 N4 C7 121.2(4) . . ?
C3 N4 C6 121.6(4) . . ?
C7 N4 C6 117.2(4) . . ?
N2 C2 N1 122.5(4) . . ?
N5 C2 N1 118.4(4) . . ?
N5 C2 N2 119.1(4) . . ?
N7 C8 N6 123.4(4) . . ?
N10 C8 N6 118.4(4) . . ?
N10 C8 N7 118.1(4) . . ?
N2 C3 N3 123.6(4) . . ?
N4 C3 N3 117.8(4) . . ?
N4 C3 N2 118.6(4) . . ?
C3S O3S H3S 108.9 . . ?
N7 C9 N8 124.7(4) . . ?
N7 C9 N9 118.4(4) . . ?
N9 C9 N8 116.9(4) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
N5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N9 C12 H12A 109.5 . . ?
N9 C12 H12B 109.5 . . ?
N9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
N5 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N10 C10 H10A 109.5 . . ?
N10 C10 H10B 109.5 . . ?
N10 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N10 C11 H11A 109.5 . . ?
N10 C11 H11B 109.5 . . ?
N10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C15 O14 H14 109.5 . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Er1 O5 2.417(3) . ?
Er1 O2 2.266(2) . ?
Er1 O4 2.339(3) 2_655 ?
Er1 O10 2.438(3) . ?
Er1 O6 2.401(3) . ?
Er1 O7 2.519(3) . ?
Er1 O9 2.481(3) . ?
Er1 O1 2.409(3) . ?
Er1 O1W 2.335(3) . ?
P1 O3 1.486(3) . ?
P1 O2 1.489(3) . ?
P1 N1 1.670(3) . ?
P1 N3 1.687(3) . ?
P2 O5 1.495(3) . ?
P2 O4 1.492(3) . ?
P2 N8 1.671(3) . ?
P2 N6 1.670(4) . ?
O5 H5 0.846(9) . ?
O2 H2 0.8200 . ?
O10 N12 1.269(5) . ?
O6 N11 1.267(4) . ?
O7 N11 1.258(4) . ?
O9 N12 1.271(4) . ?
O1 H1 0.8202 . ?
O1 C1 1.434(5) . ?
O1W H1WA 0.8495 . ?
O1W H1WB 0.8498 . ?
O8 N11 1.233(5) . ?
N1 C2 1.364(5) . ?
N12 O11 1.230(4) . ?
N8 C9 1.375(5) . ?
N6 H6 0.8600 . ?
N6 C8 1.356(5) . ?
N3 H3 0.8600 . ?
N3 C3 1.370(6) . ?
N2 C2 1.348(6) . ?
N2 C3 1.339(6) . ?
N7 C8 1.343(5) . ?
N7 C9 1.317(6) . ?
N5 C2 1.336(6) . ?
N5 C4 1.463(6) . ?
N5 C5 1.458(6) . ?
N9 C9 1.342(5) . ?
N9 C13 1.452(6) . ?
N9 C12 1.460(6) . ?
N10 C8 1.317(6) . ?
N10 C10 1.474(6) . ?
N10 C11 1.462(6) . ?
N4 C3 1.319(5) . ?
N4 C7 1.463(6) . ?
N4 C6 1.473(6) . ?
O3S H3S 0.8199 . ?
O3S C3S 1.378(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
O14 H14 0.8200 . ?
O14 C15 1.430(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
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
Er1 O10 N12 O9 0.1(3) . . . . ?
Er1 O10 N12 O11 179.6(3) . . . . ?
Er1 O6 N11 O7 -2.7(3) . . . . ?
Er1 O6 N11 O8 177.4(3) . . . . ?
Er1 O7 N11 O6 2.6(3) . . . . ?
Er1 O7 N11 O8 -177.6(3) . . . . ?
Er1 O9 N12 O10 -0.1(3) . . . . ?
Er1 O9 N12 O11 -179.6(3) . . . . ?
P1 N1 C2 N2 -27.9(5) . . . . ?
P1 N1 C2 N5 153.9(3) . . . . ?
P1 N3 C3 N2 9.7(5) . . . . ?
P1 N3 C3 N4 -169.2(3) . . . . ?
P2 N8 C9 N7 -12.1(6) . . . . ?
P2 N8 C9 N9 170.3(3) . . . . ?
P2 N6 C8 N7 -4.4(6) . . . . ?
P2 N6 C8 N10 177.2(3) . . . . ?
O5 P2 O4 Er1 125.6(3) . . . 2_645 ?
O5 P2 N8 C9 -110.7(3) . . . . ?
O5 P2 N6 C8 117.7(3) . . . . ?
O3 P1 O2 Er1 60.4(3) . . . . ?
O3 P1 N1 C2 156.3(3) . . . . ?
O3 P1 N3 C3 -146.6(3) . . . . ?
O2 P1 N1 C2 -72.0(3) . . . . ?
O2 P1 N3 C3 82.9(3) . . . . ?
O4 P2 O5 Er1 -171.99(18) . . . . ?
O4 P2 N8 C9 120.7(3) . . . . ?
O4 P2 N6 C8 -113.8(3) . . . . ?
N1 P1 O2 Er1 -66.9(3) . . . . ?
N1 P1 N3 C3 -32.3(3) . . . . ?
N8 P2 O5 Er1 61.8(3) . . . . ?
N8 P2 O4 Er1 -108.6(4) . . . 2_645 ?
N8 P2 N6 C8 2.3(4) . . . . ?
N6 P2 O5 Er1 -46.4(3) . . . . ?
N6 P2 O4 Er1 -0.5(4) . . . 2_645 ?
N6 P2 N8 C9 5.4(3) . . . . ?
N3 P1 O2 Er1 -172.9(2) . . . . ?
N3 P1 N1 C2 40.9(3) . . . . ?
C2 N2 C3 N3 13.5(6) . . . . ?
C2 N2 C3 N4 -167.6(3) . . . . ?
C8 N7 C9 N8 9.8(6) . . . . ?
C8 N7 C9 N9 -172.6(4) . . . . ?
C3 N2 C2 N1 -4.2(6) . . . . ?
C3 N2 C2 N5 174.0(3) . . . . ?
C9 N7 C8 N6 -1.5(6) . . . . ?
C9 N7 C8 N10 176.9(4) . . . . ?
C7 N4 C3 N3 -178.5(3) . . . . ?
C7 N4 C3 N2 2.5(5) . . . . ?
C4 N5 C2 N1 -8.1(5) . . . . ?
C4 N5 C2 N2 173.6(3) . . . . ?
C13 N9 C9 N8 -1.7(6) . . . . ?
C13 N9 C9 N7 -179.5(4) . . . . ?
C12 N9 C9 N8 -179.7(3) . . . . ?
C12 N9 C9 N7 2.6(6) . . . . ?
C5 N5 C2 N1 174.8(4) . . . . ?
C5 N5 C2 N2 -3.5(6) . . . . ?
C10 N10 C8 N6 -4.4(6) . . . . ?
C10 N10 C8 N7 177.1(4) . . . . ?
C6 N4 C3 N3 2.4(5) . . . . ?
C6 N4 C3 N2 -176.6(3) . . . . ?
C11 N10 C8 N6 -177.0(4) . . . . ?
C11 N10 C8 N7 4.6(6) . . . . ?
