#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/94/4329475.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_4329475
loop_
_publ_author_name
'Daniel Rosario-Amorin'
'Eileen N. Duesler'
'Robert T. Paine'
'Benjamin P. Hay'
'Laetitia H. Delmau'
'Sean D. Reilly'
'Andrew J. Gaunt'
'Brian L. Scott'
_publ_section_title
;
 Synthesis and Coordination Chemistry of Phosphine Oxide Decorated
 Dibenzofuran Platforms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6667
_journal_page_last               6681
_journal_paper_doi               10.1021/ic300301d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C38 H34 Er0.5 N1.5 O9.5 P2'
_chemical_formula_weight         809.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9860(6)
_cell_length_b                   14.2293(4)
_cell_length_c                   26.9259(8)
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      2.96
_cell_volume                     7265.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            114995
_diffrn_reflns_theta_full        36.35
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.6863
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cut
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         17609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+19.8018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                14848
_reflns_number_total             17609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300301d_si_004_3.cif
_cod_data_source_block           rpdr13c_complex{[Er(5)(NO3)2](NO3)4(CH3OH)}
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C38 H34 Er0.50 N1.50 O9.50 P2'
_cod_database_code               4329475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.5000 0.499577(9) 0.2500 0.01814(3) Uani 1 2 d S . .
P1 P 0.34000(3) 0.53575(5) 0.16749(2) 0.02362(10) Uani 1 1 d . . .
P2 P 0.60457(3) 0.43493(4) 0.141446(19) 0.02199(10) Uani 1 1 d . . .
O1 O 0.44729(9) 0.40180(12) 0.12888(6) 0.0233(3) Uani 1 1 d . . .
O2 O 0.40638(9) 0.53829(13) 0.20006(6) 0.0248(3) Uani 1 1 d . . .
O3 O 0.57139(9) 0.47023(13) 0.18744(6) 0.0236(3) Uani 1 1 d . . .
O4 O 0.45103(8) 0.34632(12) 0.22807(6) 0.0234(3) Uani 1 1 d . . .
O5 O 0.5000 0.2133(2) 0.2500 0.0419(7) Uani 1 2 d S . .
O6 O 0.53257(10) 0.65440(13) 0.21833(6) 0.0292(3) Uani 1 1 d . . .
O7 O 0.5000 0.7871(2) 0.2500 0.0580(10) Uani 1 2 d S . .
N1 N 0.5000 0.29894(19) 0.2500 0.0227(4) Uani 1 2 d S . .
N2 N 0.5000 0.7011(2) 0.2500 0.0322(6) Uani 1 2 d S . .
C1 C 0.37984(13) 0.36768(17) 0.12806(8) 0.0252(4) Uani 1 1 d . . .
C2 C 0.32327(13) 0.41969(19) 0.14409(9) 0.0282(4) Uani 1 1 d . . .
C3 C 0.25801(15) 0.3732(2) 0.14145(12) 0.0398(6) Uani 1 1 d . . .
H3 H 0.2173 0.4044 0.1523 0.048 Uiso 1 1 calc R . .
C4 C 0.25217(18) 0.2817(3) 0.12314(14) 0.0483(8) Uani 1 1 d . . .
H4 H 0.2070 0.2529 0.1206 0.058 Uiso 1 1 calc R . .
C5 C 0.30984(17) 0.2315(2) 0.10856(11) 0.0401(6) Uani 1 1 d . . .
H5A H 0.3046 0.1690 0.0965 0.048 Uiso 1 1 calc R . .
C6 C 0.37605(14) 0.27447(18) 0.11194(8) 0.0289(4) Uani 1 1 d . . .
C7 C 0.44837(14) 0.24714(17) 0.10441(8) 0.0280(4) Uani 1 1 d . . .
C8 C 0.48353(18) 0.16628(19) 0.09022(10) 0.0363(6) Uani 1 1 d . . .
H8 H 0.4581 0.1108 0.0814 0.044 Uiso 1 1 calc R . .
C9 C 0.55653(19) 0.1685(2) 0.08930(11) 0.0397(6) Uani 1 1 d . . .
H9 H 0.5808 0.1144 0.0785 0.048 Uiso 1 1 calc R . .
C10 C 0.59544(16) 0.2486(2) 0.10382(10) 0.0339(5) Uani 1 1 d . . .
H10 H 0.6455 0.2471 0.1038 0.041 Uiso 1 1 calc R . .
C11 C 0.56137(13) 0.33044(17) 0.11837(8) 0.0257(4) Uani 1 1 d . . .
C12 C 0.48866(13) 0.32694(16) 0.11669(7) 0.0242(4) Uani 1 1 d . . .
C13 C 0.34719(13) 0.60931(19) 0.11386(8) 0.0281(4) Uani 1 1 d . . .
C14 C 0.29805(16) 0.6022(2) 0.07358(10) 0.0370(6) Uani 1 1 d . . .
H14 H 0.2612 0.5571 0.0739 0.044 Uiso 1 1 calc R . .
C15 C 0.3035(2) 0.6615(3) 0.03309(11) 0.0477(8) Uani 1 1 d . . .
H15 H 0.2701 0.6573 0.0057 0.057 Uiso 1 1 calc R . .
C16 C 0.3571(2) 0.7266(3) 0.03257(11) 0.0504(9) Uani 1 1 d . . .
H16 H 0.3600 0.7678 0.0050 0.060 Uiso 1 1 calc R . .
C17 C 0.4067(2) 0.7324(3) 0.07184(13) 0.0478(8) Uani 1 1 d . . .
H17 H 0.4439 0.7768 0.0708 0.057 Uiso 1 1 calc R . .
C18 C 0.40225(16) 0.6737(2) 0.11283(10) 0.0374(6) Uani 1 1 d . . .
H18 H 0.4364 0.6774 0.1398 0.045 Uiso 1 1 calc R . .
C19 C 0.26699(13) 0.57239(19) 0.20223(9) 0.0287(4) Uani 1 1 d . . .
C20 C 0.19947(15) 0.5892(3) 0.18114(11) 0.0438(7) Uani 1 1 d . . .
H20 H 0.1901 0.5813 0.1464 0.053 Uiso 1 1 calc R . .
C21 C 0.14634(16) 0.6174(3) 0.21116(13) 0.0475(8) Uani 1 1 d . . .
H21 H 0.1006 0.6299 0.1967 0.057 Uiso 1 1 calc R . .
C22 C 0.15901(17) 0.6275(3) 0.26166(12) 0.0434(7) Uani 1 1 d . . .
H22 H 0.1221 0.6459 0.2821 0.052 Uiso 1 1 calc R . .
C23 C 0.22574(17) 0.6106(3) 0.28242(11) 0.0431(7) Uani 1 1 d . . .
H23 H 0.2348 0.6178 0.3172 0.052 Uiso 1 1 calc R . .
C24 C 0.27968(15) 0.5832(2) 0.25278(10) 0.0343(5) Uani 1 1 d . . .
H24 H 0.3255 0.5718 0.2673 0.041 Uiso 1 1 calc R . .
C25 C 0.59716(13) 0.51985(18) 0.09234(8) 0.0263(4) Uani 1 1 d . . .
C26 C 0.5933(2) 0.4918(2) 0.04269(10) 0.0405(6) Uani 1 1 d . . .
H26 H 0.5946 0.4271 0.0341 0.049 Uiso 1 1 calc R . .
C27 C 0.5875(2) 0.5608(3) 0.00562(11) 0.0527(9) Uani 1 1 d . . .
H27 H 0.5850 0.5426 -0.0284 0.063 Uiso 1 1 calc R . .
C28 C 0.58549(19) 0.6536(3) 0.01775(11) 0.0472(8) Uani 1 1 d . . .
H28 H 0.5820 0.6996 -0.0078 0.057 Uiso 1 1 calc R . .
C29 C 0.58854(17) 0.6814(2) 0.06702(11) 0.0399(6) Uani 1 1 d . . .
H29 H 0.5865 0.7463 0.0752 0.048 Uiso 1 1 calc R . .
C30 C 0.59458(14) 0.61463(19) 0.10466(9) 0.0310(5) Uani 1 1 d . . .
H30 H 0.5969 0.6336 0.1385 0.037 Uiso 1 1 calc R . .
C31 C 0.69520(13) 0.40664(19) 0.15462(9) 0.0289(4) Uani 1 1 d . . .
C32 C 0.71287(15) 0.3617(2) 0.19985(10) 0.0351(5) Uani 1 1 d . . .
H32 H 0.6770 0.3453 0.2217 0.042 Uiso 1 1 calc R . .
C33 C 0.78219(19) 0.3413(3) 0.21252(14) 0.0486(8) Uani 1 1 d . . .
H33 H 0.7942 0.3107 0.2431 0.058 Uiso 1 1 calc R . .
C34 C 0.83473(18) 0.3651(3) 0.18096(16) 0.0547(9) Uani 1 1 d . . .
H34 H 0.8826 0.3514 0.1902 0.066 Uiso 1 1 calc R . .
C35 C 0.81776(17) 0.4088(3) 0.13612(15) 0.0524(9) Uani 1 1 d . . .
H35 H 0.8539 0.4243 0.1144 0.063 Uiso 1 1 calc R . .
C36 C 0.74772(14) 0.4301(2) 0.12259(10) 0.0382(6) Uani 1 1 d . . .
H36 H 0.7360 0.4603 0.0918 0.046 Uiso 1 1 calc R . .
O1S O 0.81668(14) 0.5286(2) 0.02287(10) 0.145(2) Uani 1 1 d R . .
H1SO H 0.8477 0.4957 0.0101 0.217 Uiso 1 1 calc R . .
C1S C 0.7979(3) 0.5999(4) -0.0082(2) 0.126(3) Uani 1 1 d . . .
H1SA H 0.8187 0.6587 0.0045 0.189 Uiso 1 1 calc R . .
H1SB H 0.7464 0.6058 -0.0104 0.189 Uiso 1 1 calc R . .
H1SC H 0.8148 0.5870 -0.0413 0.189 Uiso 1 1 calc R . .
O2S O 0.0896(3) 0.4203(4) 0.1147(2) 0.0931(17) Uiso 0.658(6) 1 d PR A 1
H2SO H 0.0668 0.4309 0.0878 0.140(2) Uiso 0.658(6) 1 calc PR A 1
C2S C 0.0469(5) 0.4099(7) 0.1493(4) 0.068(2) Uiso 0.658(6) 1 d P A 1
H2SA H 0.0233 0.3488 0.1457 0.102 Uiso 0.658(6) 1 calc PR A 1
H2SB H 0.0116 0.4601 0.1473 0.102 Uiso 0.658(6) 1 calc PR A 1
H2SC H 0.0730 0.4127 0.1817 0.102 Uiso 0.658(6) 1 calc PR A 1
O3S O 0.0827(7) 0.3356(10) 0.1606(5) 0.0931(17) Uiso 0.342(6) 1 d P A 2
H3SO H 0.0605 0.2944 0.1439 0.140(2) Uiso 0.342(6) 1 calc PR A 2
C3S C 0.039(2) 0.420(3) 0.1640(17) 0.20(2) Uiso 0.342(6) 1 d P A 2
H3SA H 0.0047 0.4114 0.1899 0.297 Uiso 0.342(6) 1 calc PR A 2
H3SB H 0.0130 0.4313 0.1320 0.297 Uiso 0.342(6) 1 calc PR A 2
H3SC H 0.0686 0.4746 0.1724 0.297 Uiso 0.342(6) 1 calc PR A 2
N3 N 0.4973 -0.0225 0.0106 0.098 Uiso 0.50 1 d P B -1
O8 O 0.4952 0.0355 -0.0220 0.094 Uiso 0.50 1 d P B -1
O9 O 0.4472 -0.0445 0.0327 0.094 Uiso 0.50 1 d P B -1
O10 O 0.5560 -0.0491 0.0220 0.094 Uiso 0.50 1 d P B -1
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'
Er Er -0.2586 4.9576 '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
O2 Er1 O2 151.56(9) . 2_655
O2 Er1 O3 90.30(6) . 2_655
O2 Er1 O3 94.92(6) 2_655 2_655
O2 Er1 O3 94.92(6) . .
O2 Er1 O3 90.30(6) 2_655 .
O3 Er1 O3 158.64(9) 2_655 .
O2 Er1 O4 78.05(6) . .
O2 Er1 O4 130.36(6) 2_655 .
O3 Er1 O4 77.19(6) 2_655 .
O3 Er1 O4 83.64(6) . .
O2 Er1 O4 130.36(6) . 2_655
O2 Er1 O4 78.05(6) 2_655 2_655
O3 Er1 O4 83.65(6) 2_655 2_655
O3 Er1 O4 77.19(6) . 2_655
O4 Er1 O4 52.52(7) . 2_655
O2 Er1 O6 77.12(6) . .
O2 Er1 O6 77.39(6) 2_655 .
O3 Er1 O6 126.72(6) 2_655 .
O3 Er1 O6 74.63(6) . .
O4 Er1 O6 145.19(6) . .
O4 Er1 O6 142.17(6) 2_655 .
O2 Er1 O6 77.39(6) . 2_655
O2 Er1 O6 77.12(6) 2_655 2_655
O3 Er1 O6 74.63(6) 2_655 2_655
O3 Er1 O6 126.72(6) . 2_655
O4 Er1 O6 142.18(6) . 2_655
O4 Er1 O6 145.19(6) 2_655 2_655
O6 Er1 O6 52.16(9) . 2_655
O2 Er1 N1 104.22(5) . .
O2 Er1 N1 104.22(5) 2_655 .
O3 Er1 N1 79.32(5) 2_655 .
O3 Er1 N1 79.32(5) . .
O4 Er1 N1 26.26(4) . .
O4 Er1 N1 26.26(4) 2_655 .
O6 Er1 N1 153.92(4) . .
O6 Er1 N1 153.92(4) 2_655 .
O2 Er1 N2 75.78(5) . .
O2 Er1 N2 75.78(5) 2_655 .
O3 Er1 N2 100.68(5) 2_655 .
O3 Er1 N2 100.68(5) . .
O4 Er1 N2 153.74(4) . .
O4 Er1 N2 153.74(4) 2_655 .
O6 Er1 N2 26.08(4) . .
O6 Er1 N2 26.08(4) 2_655 .
N1 Er1 N2 180.0 . .
O2 P1 C19 109.74(11) . .
O2 P1 C2 110.92(11) . .
C19 P1 C2 108.94(12) . .
O2 P1 C13 111.15(11) . .
C19 P1 C13 110.08(12) . .
C2 P1 C13 105.92(12) . .
O3 P2 C31 110.57(11) . .
O3 P2 C25 111.22(11) . .
C31 P2 C25 109.74(12) . .
O3 P2 C11 111.02(10) . .
C31 P2 C11 107.53(12) . .
C25 P2 C11 106.62(11) . .
C1 O1 C12 105.49(18) . .
P1 O2 Er1 164.22(12) . .
P2 O3 Er1 165.95(11) . .
N1 O4 Er1 95.81(14) . .
N2 O6 Er1 95.55(15) . .
O5 N1 O4 122.07(13) . 2_655
O5 N1 O4 122.07(13) . .
O4 N1 O4 115.9(3) 2_655 .
O5 N1 Er1 180.0 . .
O4 N1 Er1 57.93(13) 2_655 .
O4 N1 Er1 57.93(13) . .
O7 N2 O6 121.63(15) . .
O7 N2 O6 121.63(15) . 2_655
O6 N2 O6 116.7(3) . 2_655
O7 N2 Er1 180.000(1) . .
O6 N2 Er1 58.37(15) . .
O6 N2 Er1 58.37(15) 2_655 .
O1 C1 C2 122.9(2) . .
O1 C1 C6 112.0(2) . .
C2 C1 C6 125.0(2) . .
C1 C2 C3 115.3(3) . .
C1 C2 P1 118.29(18) . .
C3 C2 P1 126.4(2) . .
C4 C3 C2 120.8(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 122.2(3) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 118.6(3) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
C1 C6 C5 117.9(3) . .
C1 C6 C7 105.3(2) . .
C5 C6 C7 136.8(3) . .
C8 C7 C12 118.1(3) . .
C8 C7 C6 136.8(2) . .
C12 C7 C6 105.0(2) . .
C9 C8 C7 118.6(3) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 121.8(3) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 115.9(2) . .
C12 C11 P2 118.72(17) . .
C10 C11 P2 125.3(2) . .
O1 C12 C11 123.2(2) . .
O1 C12 C7 111.9(2) . .
C11 C12 C7 124.8(2) . .
C18 C13 C14 120.3(2) . .
C18 C13 P1 119.20(19) . .
C14 C13 P1 120.5(2) . .
C15 C14 C13 119.5(3) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C16 C15 C14 120.1(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.6(3) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 120.3(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 119.2(3) . .
C17 C18 H18 120.4 . .
C13 C18 H18 120.4 . .
C24 C19 C20 119.6(2) . .
C24 C19 P1 116.58(19) . .
C20 C19 P1 123.9(2) . .
C21 C20 C19 119.6(3) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C22 C21 C20 120.7(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 119.5(3) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 120.4(3) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 120.2(3) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C30 C25 C26 120.4(2) . .
C30 C25 P2 118.73(17) . .
C26 C25 P2 120.9(2) . .
C25 C26 C27 118.8(3) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 120.7(3) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120.5(3) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 120.1(3) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C25 119.5(2) . .
C29 C30 H30 120.3 . .
C25 C30 H30 120.3 . .
C36 C31 C32 120.0(2) . .
C36 C31 P2 122.4(2) . .
C32 C31 P2 117.49(19) . .
C33 C32 C31 119.8(3) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 120.4(3) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 120.2(3) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 119.3(3) . .
C31 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C1S O1S H1SO 109.5 . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C3S O3S H3SO 109.5 . .
O3S C3S H3SA 109.5 . .
O3S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
O3S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
O9 N3 O10 123.0 . .
O9 N3 O8 123.1 . .
O10 N3 O8 113.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.2427(16) .
Er1 O2 2.2427(16) 2_655
Er1 O3 2.2536(15) 2_655
Er1 O3 2.2537(15) .
Er1 O4 2.4318(17) .
Er1 O4 2.4319(17) 2_655
Er1 O6 2.4528(18) .
Er1 O6 2.4528(18) 2_655
Er1 N1 2.855(3) .
Er1 N2 2.867(3) .
P1 O2 1.4991(17) .
P1 C19 1.789(2) .
P1 C2 1.790(3) .
P1 C13 1.794(2) .
P2 O3 1.5040(16) .
P2 C31 1.785(3) .
P2 C25 1.791(2) .
P2 C11 1.794(2) .
O1 C1 1.369(3) .
O1 C12 1.373(3) .
O4 N1 1.270(2) .
O5 N1 1.218(4) .
O6 N2 1.266(2) .
O7 N2 1.224(4) .
N1 O4 1.270(2) 2_655
N2 O6 1.266(2) 2_655
C1 C2 1.391(4) .
C1 C6 1.396(3) .
C2 C3 1.403(4) .
C3 C4 1.394(5) .
C3 H3 0.9500 .
C4 C5 1.381(5) .
C4 H4 0.9500 .
C5 C6 1.397(4) .
C5 H5A 0.9500 .
C6 C7 1.451(4) .
C7 C8 1.393(4) .
C7 C12 1.399(3) .
C8 C9 1.388(5) .
C8 H8 0.9500 .
C9 C10 1.402(4) .
C9 H9 0.9500 .
C10 C11 1.398(3) .
C10 H10 0.9500 .
C11 C12 1.380(3) .
C13 C18 1.391(4) .
C13 C14 1.398(4) .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.376(6) .
C15 H15 0.9500 .
C16 C17 1.383(5) .
C16 H16 0.9500 .
C17 C18 1.390(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.379(3) .
C19 C20 1.396(4) .
C20 C21 1.383(4) .
C20 H20 0.9500 .
C21 C22 1.376(5) .
C21 H21 0.9500 .
C22 C23 1.380(4) .
C22 H22 0.9500 .
C23 C24 1.386(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.390(4) .
C25 C26 1.394(3) .
C26 C27 1.400(4) .
C26 H26 0.9500 .
C27 C28 1.362(6) .
C27 H27 0.9500 .
C28 C29 1.383(5) .
C28 H28 0.9500 .
C29 C30 1.390(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.391(3) .
C31 C32 1.401(4) .
C32 C33 1.374(4) .
C32 H32 0.9500 .
C33 C34 1.385(6) .
C33 H33 0.9500 .
C34 C35 1.381(6) .
C34 H34 0.9500 .
C35 C36 1.394(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O1S C1S 1.352(6) .
O1S H1SO 0.8400 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
O2S C2S 1.275(11) .
O2S H2SO 0.8400 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
O3S C3S 1.47(4) .
O3S H3SO 0.8400 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
N3 O9 1.1895 .
N3 O10 1.2022 .
N3 O8 1.2029 .
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
O1S H1SO O9 0.84 2.04 2.687(3) 133.8 3
O1S H1SO O10 0.84 2.20 2.772(2) 125.6 7_655
C3 H3 O2S 0.95 2.59 3.311(6) 133.0 .
C1S H1SC O10 0.98 2.54 2.909(6) 102.3 7_655
C8 H8 O9 0.95 2.57 3.430(3) 150.3 .
C24 H24 O2 0.95 2.48 2.925(3) 108.6 .
C30 H30 O6 0.95 2.54 3.382(3) 147.5 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C19 P1 O2 Er1 100.0(4) . .
C2 P1 O2 Er1 -20.4(4) . .
C13 P1 O2 Er1 -138.0(4) . .
O2 Er1 O2 P1 -171.2(4) 2_655 .
O3 Er1 O2 P1 -70.2(4) 2_655 .
O3 Er1 O2 P1 89.0(4) . .
O4 Er1 O2 P1 6.6(4) . .
O4 Er1 O2 P1 11.7(4) 2_655 .
O6 Er1 O2 P1 162.0(4) . .
O6 Er1 O2 P1 -144.4(4) 2_655 .
N1 Er1 O2 P1 8.8(4) . .
N2 Er1 O2 P1 -171.2(4) . .
C31 P2 O3 Er1 -135.7(5) . .
C25 P2 O3 Er1 102.2(5) . .
C11 P2 O3 Er1 -16.4(5) . .
O2 Er1 O3 P2 -53.8(5) . .
O2 Er1 O3 P2 154.1(5) 2_655 .
O3 Er1 O3 P2 49.7(5) 2_655 .
O4 Er1 O3 P2 23.5(5) . .
O4 Er1 O3 P2 76.5(5) 2_655 .
O6 Er1 O3 P2 -129.0(5) . .
O6 Er1 O3 P2 -131.8(5) 2_655 .
N1 Er1 O3 P2 49.7(5) . .
N2 Er1 O3 P2 -130.3(5) . .
O2 Er1 O4 N1 175.13(10) . .
O2 Er1 O4 N1 -6.25(12) 2_655 .
O3 Er1 O4 N1 -91.79(9) 2_655 .
O3 Er1 O4 N1 78.72(9) . .
O4 Er1 O4 N1 0.0 2_655 .
O6 Er1 O4 N1 129.86(10) . .
O6 Er1 O4 N1 -134.39(9) 2_655 .
N2 Er1 O4 N1 180.0 . .
O2 Er1 O6 N2 83.92(10) . .
O2 Er1 O6 N2 -83.37(10) 2_655 .
O3 Er1 O6 N2 3.35(13) 2_655 .
O3 Er1 O6 N2 -177.21(11) . .
O4 Er1 O6 N2 129.41(9) . .
O4 Er1 O6 N2 -134.01(9) 2_655 .
O6 Er1 O6 N2 0.0 2_655 .
N1 Er1 O6 N2 180.0 . .
Er1 O4 N1 O5 180.0 . .
Er1 O4 N1 O4 0.0 . 2_655
O2 Er1 N1 O5 0(100) . .
O2 Er1 N1 O5 0(100) 2_655 .
O3 Er1 N1 O5 0(100) 2_655 .
O3 Er1 N1 O5 0(100) . .
O4 Er1 N1 O5 0(100) . .
O4 Er1 N1 O5 0(100) 2_655 .
O6 Er1 N1 O5 0(100) . .
O6 Er1 N1 O5 0(100) 2_655 .
N2 Er1 N1 O5 0(100) . .
O2 Er1 N1 O4 175.09(10) . 2_655
O2 Er1 N1 O4 -4.91(10) 2_655 2_655
O3 Er1 N1 O4 -97.33(10) 2_655 2_655
O3 Er1 N1 O4 82.67(10) . 2_655
O4 Er1 N1 O4 180.000(1) . 2_655
O6 Er1 N1 O4 85.40(13) . 2_655
O6 Er1 N1 O4 -94.59(13) 2_655 2_655
N2 Er1 N1 O4 33(7) . 2_655
O2 Er1 N1 O4 -4.91(10) . .
O2 Er1 N1 O4 175.09(10) 2_655 .
O3 Er1 N1 O4 82.67(10) 2_655 .
O3 Er1 N1 O4 -97.33(10) . .
O4 Er1 N1 O4 180.000(1) 2_655 .
O6 Er1 N1 O4 -94.60(13) . .
O6 Er1 N1 O4 85.41(13) 2_655 .
N2 Er1 N1 O4 -147(7) . .
Er1 O6 N2 O7 180.0 . .
Er1 O6 N2 O6 0.0 . 2_655
O2 Er1 N2 O7 38(100) . .
O2 Er1 N2 O7 -142(100) 2_655 .
O3 Er1 N2 O7 -49(100) 2_655 .
O3 Er1 N2 O7 131(100) . .
O4 Er1 N2 O7 33(100) . .
O4 Er1 N2 O7 -147(100) 2_655 .
O6 Er1 N2 O7 128(100) . .
O6 Er1 N2 O7 -52(100) 2_655 .
N1 Er1 N2 O7 0(100) . .
O2 Er1 N2 O6 -89.69(11) . .
O2 Er1 N2 O6 90.31(11) 2_655 .
O3 Er1 N2 O6 -177.27(11) 2_655 .
O3 Er1 N2 O6 2.73(11) . .
O4 Er1 N2 O6 -94.60(13) . .
O4 Er1 N2 O6 85.40(13) 2_655 .
O6 Er1 N2 O6 180.0 2_655 .
N1 Er1 N2 O6 52(7) . .
O2 Er1 N2 O6 90.32(11) . 2_655
O2 Er1 N2 O6 -89.68(11) 2_655 2_655
O3 Er1 N2 O6 2.74(11) 2_655 2_655
O3 Er1 N2 O6 -177.26(11) . 2_655
O4 Er1 N2 O6 85.41(13) . 2_655
O4 Er1 N2 O6 -94.59(13) 2_655 2_655
O6 Er1 N2 O6 180.0 . 2_655
N1 Er1 N2 O6 -128(7) . 2_655
C12 O1 C1 C2 172.3(2) . .
C12 O1 C1 C6 -4.6(2) . .
O1 C1 C2 C3 -178.9(2) . .
C6 C1 C2 C3 -2.5(4) . .
O1 C1 C2 P1 -0.8(3) . .
C6 C1 C2 P1 175.68(18) . .
O2 P1 C2 C1 -41.7(2) . .
C19 P1 C2 C1 -162.57(18) . .
C13 P1 C2 C1 79.1(2) . .
O2 P1 C2 C3 136.3(2) . .
C19 P1 C2 C3 15.4(3) . .
C13 P1 C2 C3 -103.0(3) . .
C1 C2 C3 C4 -0.9(4) . .
P1 C2 C3 C4 -178.9(2) . .
C2 C3 C4 C5 2.4(5) . .
C3 C4 C5 C6 -0.6(5) . .
O1 C1 C6 C5 -178.9(2) . .
C2 C1 C6 C5 4.3(4) . .
O1 C1 C6 C7 2.9(3) . .
C2 C1 C6 C7 -173.8(2) . .
C4 C5 C6 C1 -2.6(4) . .
C4 C5 C6 C7 174.8(3) . .
C1 C6 C7 C8 178.1(3) . .
C5 C6 C7 C8 0.5(5) . .
C1 C6 C7 C12 -0.1(2) . .
C5 C6 C7 C12 -177.7(3) . .
C12 C7 C8 C9 0.5(4) . .
C6 C7 C8 C9 -177.5(3) . .
C7 C8 C9 C10 2.2(4) . .
C8 C9 C10 C11 -2.0(4) . .
C9 C10 C11 C12 -0.9(4) . .
C9 C10 C11 P2 175.9(2) . .
O3 P2 C11 C12 43.6(2) . .
C31 P2 C11 C12 164.63(18) . .
C25 P2 C11 C12 -77.7(2) . .
O3 P2 C11 C10 -133.1(2) . .
C31 P2 C11 C10 -12.0(2) . .
C25 P2 C11 C10 105.6(2) . .
C1 O1 C12 C11 -173.3(2) . .
C1 O1 C12 C7 4.5(2) . .
C10 C11 C12 O1 -178.8(2) . .
P2 C11 C12 O1 4.2(3) . .
C10 C11 C12 C7 3.7(3) . .
P2 C11 C12 C7 -173.24(17) . .
C8 C7 C12 O1 178.7(2) . .
C6 C7 C12 O1 -2.7(2) . .
C8 C7 C12 C11 -3.6(3) . .
C6 C7 C12 C11 175.0(2) . .
O2 P1 C13 C18 -13.8(2) . .
C19 P1 C13 C18 108.1(2) . .
C2 P1 C13 C18 -134.3(2) . .
O2 P1 C13 C14 166.3(2) . .
C19 P1 C13 C14 -71.9(2) . .
C2 P1 C13 C14 45.7(2) . .
C18 C13 C14 C15 -1.7(4) . .
P1 C13 C14 C15 178.2(2) . .
C13 C14 C15 C16 0.3(5) . .
C14 C15 C16 C17 1.1(5) . .
C15 C16 C17 C18 -1.1(5) . .
C16 C17 C18 C13 -0.3(5) . .
C14 C13 C18 C17 1.7(4) . .
P1 C13 C18 C17 -178.3(2) . .
O2 P1 C19 C24 -9.1(3) . .
C2 P1 C19 C24 112.5(2) . .
C13 P1 C19 C24 -131.7(2) . .
O2 P1 C19 C20 171.5(3) . .
C2 P1 C19 C20 -66.8(3) . .
C13 P1 C19 C20 48.9(3) . .
C24 C19 C20 C21 0.7(5) . .
P1 C19 C20 C21 180.0(3) . .
C19 C20 C21 C22 -1.1(6) . .
C20 C21 C22 C23 0.9(6) . .
C21 C22 C23 C24 -0.3(6) . .
C20 C19 C24 C23 0.0(5) . .
P1 C19 C24 C23 -179.4(3) . .
C22 C23 C24 C19 -0.1(5) . .
O3 P2 C25 C30 28.9(2) . .
C31 P2 C25 C30 -93.8(2) . .
C11 P2 C25 C30 150.1(2) . .
O3 P2 C25 C26 -150.4(2) . .
C31 P2 C25 C26 86.9(3) . .
C11 P2 C25 C26 -29.3(3) . .
C30 C25 C26 C27 0.6(5) . .
P2 C25 C26 C27 180.0(3) . .
C25 C26 C27 C28 -0.2(6) . .
C26 C27 C28 C29 -0.5(6) . .
C27 C28 C29 C30 0.8(5) . .
C28 C29 C30 C25 -0.3(5) . .
C26 C25 C30 C29 -0.4(4) . .
P2 C25 C30 C29 -179.7(2) . .
O3 P2 C31 C36 -137.8(2) . .
C25 P2 C31 C36 -14.7(3) . .
C11 P2 C31 C36 100.9(2) . .
O3 P2 C31 C32 40.3(3) . .
C25 P2 C31 C32 163.3(2) . .
C11 P2 C31 C32 -81.1(2) . .
C36 C31 C32 C33 0.3(5) . .
P2 C31 C32 C33 -177.8(3) . .
C31 C32 C33 C34 0.2(5) . .
C32 C33 C34 C35 -0.7(6) . .
C33 C34 C35 C36 0.7(6) . .
C32 C31 C36 C35 -0.3(5) . .
P2 C31 C36 C35 177.7(3) . .
C34 C35 C36 C31 -0.2(6) . .
