#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/97/4329719.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_4329719
loop_
_publ_author_name
'James D. Blakemore'
'Nathan D. Schley'
'Maxwell N. Kushner-Lenhoff'
'Andrew M. Winter'
'Francis D'Souza'
'Robert H. Crabtree'
'Gary W. Brudvig'
_publ_contact_author_email       gary.brudvig@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Gary W. Brudvig'
_publ_contact_author_phone       '+203 432 5202'
_publ_section_title
;
 Comparison of Amorphous Iridium Water-Oxidation Electrocatalysts Prepared
 from Soluble Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7749
_journal_page_last               7763
_journal_paper_doi               10.1021/ic300764f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Ir C5 O7 H11 S'
_chemical_formula_sum            'C5 H11 Ir O7 S'
_chemical_formula_weight         407.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.60384(17)
_cell_length_b                   12.6310(2)
_cell_length_c                   15.4651(11)
_cell_measurement_reflns_used    7706
_cell_measurement_temperature    93
_cell_measurement_theta_max      65.06
_cell_measurement_theta_min      7.01
_cell_volume                     1876.01(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 22
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10120
_diffrn_reflns_theta_full        65.06
_diffrn_reflns_theta_max         65.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.221
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1580
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0303P)²+15.1943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1423
_reflns_number_total             1645
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic300764f_si_002_2.cif
_cod_data_source_block           CpIr(H2O)3SO4
_cod_original_formula_sum        'Ir C5 O7 H11 S'
_cod_database_code               4329719
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
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
Ir(1) Ir 0.80276(3) 0.02510(2) 0.631532(18) 0.01343(15) Uani 1.00 8 d .
S(1) S 1.07260(17) 0.17240(13) 0.62020(10) 0.0148(4) Uani 1.00 8 d .
O(1) O 1.0056(5) 0.0754(4) 0.6598(3) 0.0194(10) Uani 1.00 8 d .
O(2) O 0.9062(5) -0.1222(4) 0.6288(3) 0.0178(11) Uani 1.00 8 d .
O(3) O 0.8125(5) -0.0077(4) 0.7669(3) 0.0172(10) Uani 1.00 8 d .
O(4) O 1.0221(5) 0.2673(4) 0.6637(3) 0.0260(12) Uani 1.00 8 d .
O(5) O 1.0414(5) 0.1780(4) 0.5283(3) 0.0261(12) Uani 1.00 8 d .
O(6) O 1.2239(5) 0.1581(4) 0.6356(3) 0.0192(11) Uani 1.00 8 d .
O(7) O 0.6466(5) -0.1720(4) 0.7907(3) 0.0182(10) Uani 1.00 8 d .
C(1) C 0.7206(8) 0.1561(6) 0.5623(5) 0.0243(17) Uani 1.00 8 d .
C(2) C 0.6249(8) 0.1250(6) 0.6259(4) 0.0229(17) Uani 1.00 8 d .
C(3) C 0.5858(8) 0.0157(6) 0.6080(5) 0.0215(16) Uani 1.00 8 d .
C(4) C 0.6563(8) -0.0169(6) 0.5339(5) 0.0238(17) Uani 1.00 8 d .
C(5) C 0.7444(8) 0.0682(6) 0.5043(5) 0.0215(15) Uani 1.00 8 d .
H(1) H 0.7648 0.2275 0.5577 0.029 Uiso 1.00 8 calc R
H(2) H 0.5883 0.1702 0.6739 0.027 Uiso 1.00 8 calc R
H(3) H 0.5174 -0.0275 0.6417 0.026 Uiso 1.00 8 calc R
H(3A) H 0.777(8) 0.044(5) 0.803(4) 0.0207 Uiso 1.00 8 d .
H(3B) H 0.773(7) -0.072(3) 0.778(5) 0.0207 Uiso 1.00 8 d .
H(4) H 0.6481 -0.0881 0.5061 0.029 Uiso 1.00 8 calc R
H(5) H 0.8053 0.0680 0.4519 0.026 Uiso 1.00 8 calc R
H(7A) H 0.591(7) -0.185(6) 0.744(3) 0.0218 Uiso 1.00 8 d .
H(7B) H 0.676(7) -0.232(4) 0.819(5) 0.0218 Uiso 1.00 8 d .
H(2A) H 0.985(5) -0.123(6) 0.663(4) 0.0214 Uiso 1.00 8 d .
H(2B) H 0.932(7) -0.132(6) 0.5715(20) 0.0214 Uiso 1.00 8 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -4.771 6.567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Ir(1) O(2) 80.43(19) yes
O(1) Ir(1) O(3) 79.24(18) yes
O(1) Ir(1) C(1) 102.4(2) yes
O(1) Ir(1) C(2) 125.2(2) yes
O(1) Ir(1) C(3) 165.3(2) yes
O(1) Ir(1) C(4) 146.8(2) yes
O(1) Ir(1) C(5) 111.2(2) yes
O(2) Ir(1) O(3) 80.10(18) yes
O(2) Ir(1) C(1) 148.5(2) yes
O(2) Ir(1) C(2) 154.3(3) yes
O(2) Ir(1) C(3) 114.2(2) yes
O(2) Ir(1) C(4) 94.4(2) yes
O(2) Ir(1) C(5) 109.4(2) yes
O(3) Ir(1) C(1) 131.4(3) yes
O(3) Ir(1) C(2) 101.0(2) yes
O(3) Ir(1) C(3) 101.6(2) yes
O(3) Ir(1) C(4) 132.5(2) yes
O(3) Ir(1) C(5) 166.5(2) yes
C(1) Ir(1) C(2) 38.5(3) yes
C(1) Ir(1) C(3) 65.9(3) yes
C(1) Ir(1) C(4) 65.9(3) yes
C(1) Ir(1) C(5) 39.9(3) yes
C(2) Ir(1) C(3) 40.2(3) yes
C(2) Ir(1) C(4) 65.7(3) yes
C(2) Ir(1) C(5) 66.2(3) yes
C(3) Ir(1) C(4) 38.3(3) yes
C(3) Ir(1) C(5) 66.1(3) yes
C(4) Ir(1) C(5) 39.7(3) yes
O(1) S(1) O(4) 109.7(3) yes
O(1) S(1) O(5) 110.4(3) yes
O(1) S(1) O(6) 104.6(3) yes
O(4) S(1) O(5) 110.0(3) yes
O(4) S(1) O(6) 110.6(3) yes
O(5) S(1) O(6) 111.4(3) yes
Ir(1) O(1) S(1) 123.8(3) yes
Ir(1) C(1) C(2) 70.9(4) yes
Ir(1) C(1) C(5) 69.9(4) yes
C(2) C(1) C(5) 108.9(7) yes
Ir(1) C(2) C(1) 70.6(4) yes
Ir(1) C(2) C(3) 69.6(4) yes
C(1) C(2) C(3) 107.5(6) yes
Ir(1) C(3) C(2) 70.2(4) yes
Ir(1) C(3) C(4) 71.3(4) yes
C(2) C(3) C(4) 108.1(6) yes
Ir(1) C(4) C(3) 70.4(4) yes
Ir(1) C(4) C(5) 69.6(4) yes
C(3) C(4) C(5) 109.0(7) yes
Ir(1) C(5) C(1) 70.3(4) yes
Ir(1) C(5) C(4) 70.7(4) yes
C(1) C(5) C(4) 106.4(6) yes
Ir(1) O(2) H(2A) 112(5) yes
Ir(1) O(2) H(2B) 105(5) yes
H(2A) O(2) H(2B) 109(6) yes
Ir(1) O(3) H(3A) 116(4) yes
Ir(1) O(3) H(3B) 110(5) yes
H(3A) O(3) H(3B) 111(6) yes
H(7A) O(7) H(7B) 114(6) yes
Ir(1) C(1) H(1) 125.550 yes
C(2) C(1) H(1) 125.551 yes
C(5) C(1) H(1) 125.539 yes
Ir(1) C(2) H(2) 126.232 yes
C(1) C(2) H(2) 126.225 yes
C(3) C(2) H(2) 126.237 yes
Ir(1) C(3) H(3) 125.947 yes
C(2) C(3) H(3) 125.945 yes
C(4) C(3) H(3) 125.935 yes
Ir(1) C(4) H(4) 125.486 yes
C(3) C(4) H(4) 125.486 yes
C(5) C(4) H(4) 125.480 yes
Ir(1) C(5) H(5) 126.732 yes
C(1) C(5) H(5) 126.742 yes
C(4) C(5) H(5) 126.734 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ir(1) O(1) 2.095(5) yes
Ir(1) O(2) 2.109(5) yes
Ir(1) O(3) 2.137(5) yes
Ir(1) C(1) 2.123(8) yes
Ir(1) C(2) 2.126(8) yes
Ir(1) C(3) 2.119(7) yes
Ir(1) C(4) 2.131(8) yes
Ir(1) C(5) 2.117(7) yes
S(1) O(1) 1.513(5) yes
S(1) O(4) 1.457(5) yes
S(1) O(5) 1.455(5) yes
S(1) O(6) 1.484(5) yes
C(1) C(2) 1.402(11) yes
C(1) C(5) 1.445(11) yes
C(2) C(3) 1.458(11) yes
C(3) C(4) 1.394(11) yes
C(4) C(5) 1.442(11) yes
O(2) H(2A) 0.92(5) yes
O(2) H(2B) 0.93(4) yes
O(3) H(3A) 0.93(6) yes
O(3) H(3B) 0.92(5) yes
O(7) H(7A) 0.91(6) yes
O(7) H(7B) 0.92(6) yes
C(1) H(1) 1.000 yes
C(2) H(2) 1.000 yes
C(3) H(3) 1.000 yes
C(4) H(4) 1.000 yes
C(5) H(5) 1.000 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ir(1) O(5) 3.397(5) yes .
S(1) C(1) 3.503(8) yes .
O(4) C(1) 3.580(9) yes .
O(5) C(1) 3.138(9) yes .
O(5) C(5) 3.194(9) yes .
O(1) O(3) 3.328(7) yes 8_556
O(1) O(7) 3.491(7) yes 8_556
O(1) C(2) 3.562(8) yes 8_556
O(2) O(4) 3.567(7) yes 7_746
O(2) O(5) 2.578(6) yes 5_756
O(2) O(7) 3.589(7) yes .
O(2) O(7) 2.699(7) yes 8_556
O(2) C(1) 3.222(9) yes 2_645
O(2) C(2) 3.208(9) yes 2_645
O(3) O(1) 3.328(7) yes 8_456
O(3) O(4) 3.427(7) yes 7_746
O(3) O(6) 2.717(7) yes 8_456
O(3) O(7) 2.642(7) yes .
O(3) C(3) 3.273(9) yes 8_556
O(4) O(2) 3.567(7) yes 7_756
O(4) O(3) 3.427(7) yes 7_756
O(4) O(7) 2.659(7) yes 2_655
O(4) O(7) 3.347(7) yes 7_756
O(4) C(3) 3.415(9) yes 2_655
O(5) O(2) 2.578(6) yes 5_756
O(5) C(1) 3.052(9) yes 6_556
O(5) C(2) 3.538(9) yes 6_556
O(6) O(3) 2.717(7) yes 8_556
O(6) O(7) 2.730(7) yes 7_756
O(6) C(4) 3.372(9) yes 5_756
O(6) C(5) 3.597(9) yes 5_756
O(7) O(1) 3.491(7) yes 8_456
O(7) O(2) 3.589(7) yes .
O(7) O(2) 2.699(7) yes 8_456
O(7) O(3) 2.642(7) yes .
O(7) O(4) 2.659(7) yes 2_645
O(7) O(4) 3.347(7) yes 7_746
O(7) O(6) 2.730(7) yes 7_746
C(1) O(2) 3.222(9) yes 2_655
C(1) O(5) 3.052(9) yes 6_456
C(2) O(1) 3.562(8) yes 8_456
C(2) O(2) 3.208(9) yes 2_655
C(2) O(5) 3.538(9) yes 6_456
C(3) O(3) 3.273(9) yes 8_456
C(3) O(4) 3.415(9) yes 2_645
C(3) C(4) 3.197(11) yes 5_656
C(4) O(6) 3.372(9) yes 5_756
C(4) C(3) 3.197(11) yes 5_656
C(5) O(6) 3.597(9) yes 5_756
S(1) H(1) 3.1868 yes .
O(1) H(1) 3.3961 yes .
O(1) H(3A) 3.14(7) yes .
O(1) H(3B) 3.44(7) yes .
O(1) H(2A) 2.51(8) yes .
O(1) H(2B) 3.03(7) yes .
O(2) H(3B) 2.72(7) yes .
O(2) H(4) 3.1503 yes .
O(3) H(2) 3.4299 yes .
O(3) H(3) 3.4419 yes .
O(3) H(2A) 2.73(6) yes .
O(3) H(2B) 3.59(5) yes .
O(4) H(1) 3.0077 yes .
O(5) H(1) 2.7668 yes .
O(5) H(5) 2.9103 yes .
C(1) H(3) 3.2698 yes .
C(1) H(4) 3.2791 yes .
C(2) H(3A) 3.27(7) yes .
C(2) H(4) 3.2753 yes .
C(2) H(5) 3.2811 yes .
C(3) H(1) 3.2748 yes .
C(3) H(3A) 3.55(7) yes .
C(3) H(3B) 3.38(7) yes .
C(3) H(5) 3.2731 yes .
C(4) H(1) 3.2791 yes .
C(4) H(2) 3.2709 yes .
C(4) H(2B) 3.07(7) yes .
C(5) H(2) 3.2839 yes .
C(5) H(3) 3.2755 yes .
C(5) H(2B) 3.27(7) yes .
H(1) H(2) 2.5744 yes .
H(1) H(5) 2.6250 yes .
H(2) H(3) 2.6358 yes .
H(2) H(3A) 3.1339 yes .
H(3) H(3B) 3.2888 yes .
H(3) H(4) 2.5612 yes .
H(3B) H(2A) 2.78(9) yes .
H(4) H(5) 2.6208 yes .
H(4) H(2B) 2.9602 yes .
H(5) H(2B) 3.3555 yes .
S(1) H(1) 3.5461 yes 6_556
S(1) H(2) 3.1885 yes 8_556
S(1) H(3A) 2.81(7) yes 8_556
S(1) H(4) 3.4845 yes 5_756
S(1) H(5) 3.4402 yes 5_756
S(1) H(7A) 3.06(6) yes 2_655
S(1) H(7B) 2.86(7) yes 7_756
S(1) H(2B) 3.01(3) yes 5_756
O(1) H(2) 2.9461 yes 8_556
O(1) H(3) 3.3353 yes 8_556
O(1) H(3A) 2.70(7) yes 8_556
O(1) H(3B) 3.31(6) yes 8_556
O(1) H(5) 3.0919 yes 5_756
O(1) H(7A) 3.42(7) yes 2_655
O(2) H(1) 2.7404 yes 2_645
O(2) H(2) 2.7144 yes 2_645
O(2) H(5) 3.1145 yes 5_756
O(2) H(7A) 2.77(6) yes 8_556
O(2) H(7B) 3.05(7) yes 8_556
O(3) H(2) 3.5918 yes 8_556
O(3) H(3) 2.4351 yes 8_556
O(3) H(5) 3.1685 yes 4_655
O(3) H(7A) 3.11(7) yes .
O(3) H(7A) 3.49(7) yes 8_556
O(3) H(7B) 3.23(5) yes .
O(3) H(7B) 3.57(5) yes 2_655
O(4) H(2) 2.8664 yes 8_556
O(4) H(3) 2.6417 yes 2_655
O(4) H(3B) 2.96(6) yes 7_756
O(4) H(4) 3.4572 yes 2_655
O(4) H(7A) 1.76(6) yes 2_655
O(4) H(7B) 3.06(7) yes 2_655
O(4) H(7B) 2.91(7) yes 7_756
O(4) H(2A) 3.03(7) yes 7_756
O(5) H(1) 2.7915 yes 6_556
O(5) H(4) 3.4869 yes 2_655
O(5) H(4) 3.2341 yes 5_756
O(5) H(5) 3.4517 yes 5_756
O(5) H(2A) 3.04(7) yes 5_756
O(5) H(2B) 1.67(4) yes 5_756
O(6) H(1) 3.3432 yes 6_556
O(6) H(2) 3.5518 yes 1_655
O(6) H(2) 3.2259 yes 8_556
O(6) H(3A) 1.80(6) yes 8_556
O(6) H(3B) 3.23(5) yes 8_556
O(6) H(4) 2.6628 yes 5_756
O(6) H(5) 3.1715 yes 5_756
O(6) H(7A) 3.25(6) yes 7_756
O(6) H(7B) 1.83(6) yes 7_756
O(6) H(2B) 3.55(4) yes 5_756
O(7) H(2) 3.0596 yes 7_646
O(7) H(3) 3.1907 yes .
O(7) H(3A) 3.01(6) yes .
O(7) H(3B) 1.76(6) yes .
O(7) H(5) 2.8553 yes 4_655
O(7) H(2A) 1.83(5) yes 8_456
O(7) H(2B) 3.01(6) yes 8_456
C(1) H(4) 3.5758 yes 2_655
C(1) H(2B) 3.06(8) yes 2_655
C(2) H(4) 3.3553 yes 5_656
C(2) H(7B) 3.51(7) yes 7_656
C(2) H(2A) 3.40(7) yes 2_655
C(2) H(2B) 3.23(7) yes 2_655
C(3) H(3A) 3.29(7) yes 8_456
C(3) H(4) 3.0000 yes 5_656
C(3) H(7A) 3.30(7) yes .
C(4) H(1) 3.3362 yes 2_645
C(4) H(3) 3.2364 yes 5_656
C(4) H(4) 3.2699 yes 5_656
C(5) H(3) 3.4186 yes 5_656
C(5) H(3A) 3.43(6) yes 4_654
C(5) H(3B) 3.50(8) yes 4_654
C(5) H(2B) 3.42(7) yes 5_756
H(1) S(1) 3.5461 yes 6_456
H(1) O(2) 2.7404 yes 2_655
H(1) O(5) 2.7915 yes 6_456
H(1) O(6) 3.3432 yes 6_456
H(1) C(4) 3.3362 yes 2_655
H(1) H(4) 2.5997 yes 2_655
H(1) H(7A) 3.3822 yes 2_655
H(1) H(2A) 3.4580 yes 2_655
H(1) H(2B) 2.6056 yes 2_655
H(2) S(1) 3.1885 yes 8_456
H(2) O(1) 2.9461 yes 8_456
H(2) O(2) 2.7144 yes 2_655
H(2) O(3) 3.5918 yes 8_456
H(2) O(4) 2.8664 yes 8_456
H(2) O(6) 3.5518 yes 1_455
H(2) O(6) 3.2259 yes 8_456
H(2) O(7) 3.0596 yes 7_656
H(2) H(3A) 3.4046 yes 8_456
H(2) H(7A) 2.8122 yes 7_656
H(2) H(7B) 3.4206 yes 2_655
H(2) H(7B) 2.8204 yes 7_656
H(2) H(2A) 2.7147 yes 2_655
H(2) H(2B) 2.9686 yes 2_655
H(3) O(1) 3.3353 yes 8_456
H(3) O(3) 2.4351 yes 8_456
H(3) O(4) 2.6417 yes 2_645
H(3) O(7) 3.1907 yes .
H(3) C(4) 3.2364 yes 5_656
H(3) C(5) 3.4186 yes 5_656
H(3) H(3A) 2.6215 yes 8_456
H(3) H(3B) 2.7120 yes 8_456
H(3) H(4) 3.1444 yes 5_656
H(3) H(5) 3.4588 yes 5_656
H(3) H(7A) 2.6393 yes .
H(3) H(2A) 3.2704 yes 8_456
H(3A) S(1) 2.81(7) yes 8_456
H(3A) O(1) 2.70(7) yes 8_456
H(3A) O(6) 1.80(6) yes 8_456
H(3A) O(7) 3.01(6) yes .
H(3A) C(3) 3.29(7) yes 8_556
H(3A) C(5) 3.43(6) yes 4_655
H(3A) H(2) 3.4046 yes 8_556
H(3A) H(3) 2.6215 yes 8_556
H(3A) H(4) 3.2686 yes 4_655
H(3A) H(5) 2.8155 yes 4_655
H(3A) H(7A) 3.52(9) yes .
H(3A) H(7B) 2.87(8) yes 2_655
H(3A) H(2A) 3.55(9) yes 8_456
H(3B) O(1) 3.31(6) yes 8_456
H(3B) O(4) 2.96(6) yes 7_746
H(3B) O(6) 3.23(5) yes 8_456
H(3B) O(7) 1.76(6) yes .
H(3B) C(5) 3.50(8) yes 4_655
H(3B) H(3) 2.7120 yes 8_556
H(3B) H(5) 2.7853 yes 4_655
H(3B) H(7A) 2.32(9) yes .
H(3B) H(7A) 3.39(9) yes 8_556
H(3B) H(7B) 2.31(7) yes .
H(3B) H(2A) 2.98(9) yes 8_456
H(4) S(1) 3.4845 yes 5_756
H(4) O(4) 3.4572 yes 2_645
H(4) O(5) 3.4869 yes 2_645
H(4) O(5) 3.2341 yes 5_756
H(4) O(6) 2.6628 yes 5_756
H(4) C(1) 3.5758 yes 2_645
H(4) C(2) 3.3553 yes 5_656
H(4) C(3) 3.0000 yes 5_656
H(4) C(4) 3.2699 yes 5_656
H(4) H(1) 2.5997 yes 2_645
H(4) H(3) 3.1444 yes 5_656
H(4) H(3A) 3.2686 yes 4_654
H(5) S(1) 3.4402 yes 5_756
H(5) O(1) 3.0919 yes 5_756
H(5) O(2) 3.1145 yes 5_756
H(5) O(3) 3.1685 yes 4_654
H(5) O(5) 3.4517 yes 5_756
H(5) O(6) 3.1715 yes 5_756
H(5) O(7) 2.8553 yes 4_654
H(5) H(3) 3.4588 yes 5_656
H(5) H(3A) 2.8155 yes 4_654
H(5) H(3B) 2.7853 yes 4_654
H(5) H(7B) 2.9255 yes 4_654
H(5) H(2A) 2.7719 yes 5_756
H(5) H(2B) 2.6709 yes 5_756
H(7A) S(1) 3.06(6) yes 2_645
H(7A) O(1) 3.42(7) yes 2_645
H(7A) O(2) 2.77(6) yes 8_456
H(7A) O(3) 3.11(7) yes .
H(7A) O(3) 3.49(7) yes 8_456
H(7A) O(4) 1.76(6) yes 2_645
H(7A) O(6) 3.25(6) yes 7_746
H(7A) C(3) 3.30(7) yes .
H(7A) H(1) 3.3822 yes 2_645
H(7A) H(2) 2.8122 yes 7_646
H(7A) H(3) 2.6393 yes .
H(7A) H(3A) 3.52(9) yes .
H(7A) H(3B) 2.32(9) yes .
H(7A) H(3B) 3.39(9) yes 8_456
H(7A) H(2A) 1.94(9) yes 8_456
H(7A) H(2B) 3.31(7) yes 8_456
H(7B) S(1) 2.86(7) yes 7_746
H(7B) O(2) 3.05(7) yes 8_456
H(7B) O(3) 3.23(5) yes .
H(7B) O(3) 3.57(5) yes 2_645
H(7B) O(4) 3.06(7) yes 2_645
H(7B) O(4) 2.91(7) yes 7_746
H(7B) O(6) 1.83(6) yes 7_746
H(7B) C(2) 3.51(7) yes 7_646
H(7B) H(2) 3.4206 yes 2_645
H(7B) H(2) 2.8204 yes 7_646
H(7B) H(3A) 2.87(8) yes 2_645
H(7B) H(3B) 2.31(7) yes .
H(7B) H(5) 2.9255 yes 4_655
H(7B) H(2A) 2.32(9) yes 8_456
H(7B) H(2B) 3.15(9) yes 8_456
H(2A) O(4) 3.03(7) yes 7_746
H(2A) O(5) 3.04(7) yes 5_756
H(2A) O(7) 1.83(5) yes 8_556
H(2A) C(2) 3.40(7) yes 2_645
H(2A) H(1) 3.4580 yes 2_645
H(2A) H(2) 2.7147 yes 2_645
H(2A) H(3) 3.2704 yes 8_556
H(2A) H(3A) 3.55(9) yes 8_556
H(2A) H(3B) 2.98(9) yes 8_556
H(2A) H(5) 2.7719 yes 5_756
H(2A) H(7A) 1.94(9) yes 8_556
H(2A) H(7B) 2.32(9) yes 8_556
H(2B) S(1) 3.01(3) yes 5_756
H(2B) O(5) 1.67(4) yes 5_756
H(2B) O(6) 3.55(4) yes 5_756
H(2B) O(7) 3.01(6) yes 8_556
H(2B) C(1) 3.06(8) yes 2_645
H(2B) C(2) 3.23(7) yes 2_645
H(2B) C(5) 3.42(7) yes 5_756
H(2B) H(1) 2.6056 yes 2_645
H(2B) H(2) 2.9686 yes 2_645
H(2B) H(5) 2.6709 yes 5_756
H(2B) H(7A) 3.31(7) yes 8_556
H(2B) H(7B) 3.15(9) yes 8_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(2) H(2A) O(7) 8_556 2.699(7) 0.918 1.83(5) 158(7) no
O(2) H(2B) O(5) 5_756 2.578(6) 0.928 1.67(4) 165(7) no
O(3) H(3A) O(6) 8_456 2.717(7) 0.925 1.80(6) 172(6) no
O(3) H(3B) O(7) . 2.642(7) 0.917 1.76(5) 161(6) no
O(7) H(7A) O(4) 2_645 2.659(7) 0.914 1.76(6) 169(7) no
O(7) H(7B) O(6) 7_746 2.730(7) 0.920 1.83(6) 166(7) no
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_publ_flag
O(2) Ir(1) O(1) S(1) 136.9(3) no
O(3) Ir(1) O(1) S(1) -141.5(3) no
O(1) Ir(1) C(1) C(2) -132.1(3) no
O(1) Ir(1) C(1) C(5) 108.4(3) no
C(1) Ir(1) O(1) S(1) -11.1(4) no
O(1) Ir(1) C(2) C(1) 62.4(4) no
C(2) Ir(1) O(1) S(1) -45.6(4) no
O(1) Ir(1) C(4) C(3) -156.3(3) no
O(1) Ir(1) C(4) C(5) -36.2(6) no
C(4) Ir(1) O(1) S(1) 53.5(6) no
O(1) Ir(1) C(5) C(1) -83.9(3) no
O(1) Ir(1) C(5) C(4) 159.7(2) no
C(5) Ir(1) O(1) S(1) 29.6(4) no
O(2) Ir(1) C(1) C(2) 136.0(4) no
O(2) Ir(1) C(1) C(5) 16.5(6) no
O(2) Ir(1) C(2) C(1) -123.1(4) no
O(2) Ir(1) C(2) C(3) -5.0(7) no
O(2) Ir(1) C(3) C(4) -64.3(3) no
O(2) Ir(1) C(4) C(3) 124.5(3) no
O(2) Ir(1) C(4) C(5) -115.4(3) no
O(2) Ir(1) C(5) C(4) 72.7(3) no
O(3) Ir(1) C(1) C(2) -45.6(4) no
O(3) Ir(1) C(2) C(1) 146.9(3) no
O(3) Ir(1) C(2) C(3) -95.0(3) no
O(3) Ir(1) C(3) C(2) 93.4(3) no
O(3) Ir(1) C(3) C(4) -148.5(3) no
O(3) Ir(1) C(4) C(3) 43.9(5) no
C(1) Ir(1) C(2) C(1) -0(1343692) no
C(1) Ir(1) C(2) C(3) 118.1(5) no
C(2) Ir(1) C(1) C(5) -119.5(5) no
C(1) Ir(1) C(3) C(2) -37.0(3) no
C(1) Ir(1) C(3) C(4) 81.0(4) no
C(3) Ir(1) C(1) C(2) 38.6(3) no
C(3) Ir(1) C(1) C(5) -81.0(3) no
C(1) Ir(1) C(4) C(3) -81.1(3) no
C(1) Ir(1) C(4) C(5) 39.0(3) no
C(4) Ir(1) C(1) C(2) 80.7(3) no
C(4) Ir(1) C(1) C(5) -38.8(3) no
C(1) Ir(1) C(5) C(4) -116.4(5) no
C(5) Ir(1) C(1) C(2) 119.5(5) no
C(2) Ir(1) C(3) C(4) 118.0(5) no
C(3) Ir(1) C(2) C(1) -118.1(5) no
C(2) Ir(1) C(4) C(3) -38.7(3) no
C(2) Ir(1) C(4) C(5) 81.4(3) no
C(4) Ir(1) C(2) C(1) -81.2(3) no
C(4) Ir(1) C(2) C(3) 36.9(3) no
C(2) Ir(1) C(5) C(1) 36.3(3) no
C(2) Ir(1) C(5) C(4) -80.0(3) no
C(5) Ir(1) C(2) C(1) -37.6(3) no
C(5) Ir(1) C(2) C(3) 80.5(3) no
C(3) Ir(1) C(4) C(5) 120.1(5) no
C(4) Ir(1) C(3) C(2) -118.0(5) no
C(3) Ir(1) C(5) C(1) 80.5(3) no
C(3) Ir(1) C(5) C(4) -35.9(3) no
C(5) Ir(1) C(3) C(2) -80.8(3) no
C(5) Ir(1) C(3) C(4) 37.2(3) no
C(4) Ir(1) C(5) C(1) 116.4(5) no
C(5) Ir(1) C(4) C(3) -120.1(5) no
O(4) S(1) O(1) Ir(1) 78.9(4) no
O(5) S(1) O(1) Ir(1) -42.6(4) no
Ir(1) C(1) C(2) C(3) -60.1(4) no
Ir(1) C(1) C(5) C(4) 61.8(4) no
C(2) C(1) C(5) Ir(1) -60.3(5) no
C(2) C(1) C(5) C(4) 1.5(8) no
C(5) C(1) C(2) Ir(1) 59.7(5) no
C(5) C(1) C(2) C(3) -0.4(8) no
Ir(1) C(2) C(3) C(4) -61.6(4) no
C(1) C(2) C(3) Ir(1) 60.8(5) no
C(1) C(2) C(3) C(4) -0.8(8) no
Ir(1) C(3) C(4) C(5) -59.1(4) no
C(2) C(3) C(4) Ir(1) 60.9(5) no
C(2) C(3) C(4) C(5) 1.8(8) no
Ir(1) C(4) C(5) C(1) -61.6(4) no
C(3) C(4) C(5) Ir(1) 59.6(6) no
C(3) C(4) C(5) C(1) -2.0(8) no
