#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:24:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241087.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_7241087
loop_
_publ_author_name
'Ainembabazi, Diana'
'Wang, Kai'
'Finn, Matthew'
'Ridenour, James'
'Voutchkova-Kostal, Adelina'
_publ_section_title
;
 Efficient transfer hydrogenation of carbonate salts from glycerol using
 water-soluble iridium N-heterocyclic carbene catalysts
;
_journal_issue                   18
_journal_name_full               'Green Chemistry'
_journal_page_first              6093
_journal_page_last               6104
_journal_paper_doi               10.1039/D0GC01958E
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C44 H36 Ir2 N8 Na2 O23 S4'
_chemical_formula_weight         1603.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.814(2)
_cell_angle_beta                 92.689(2)
_cell_angle_gamma                104.376(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3801(6)
_cell_length_b                   12.7791(7)
_cell_length_c                   22.1745(12)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.28
_cell_volume                     2840.6(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33433
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.828
_diffrn_reflns_theta_min         1.938
_diffrn_source                   'I\mS 3.0 Microfocus'
_diffrn_source_type              Incoatec
_exptl_absorpt_coefficient_mu    4.928
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1560
_exptl_crystal_recrystallization_method 'Vapor Diffusion, Acetone into water'
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.430
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         12014
_refine_ls_number_restraints     627
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+35.1278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9337
_reflns_number_total             12014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0gc01958e2.cif
_cod_data_source_block           Ircatalyst
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241087.cif.
;
_cod_database_code               7241087
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
C1 C 0.2889(8) 0.5586(7) 0.5940(4) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.5188(10) 0.6546(7) 0.5438(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.4633(8) 0.6265(7) 0.3917(4) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.485583 0.624521 0.349245 0.047 Uiso 1 1 calc R U . . .
H3B H 0.542448 0.627800 0.417841 0.047 Uiso 1 1 calc R U . . .
H3C H 0.392618 0.562142 0.398483 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4105(8) 0.7987(7) 0.3643(4) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.431983 0.794773 0.323220 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3680(8) 0.8793(7) 0.3925(4) 0.0288(19) Uani 1 1 d . . . . .
H5 H 0.354593 0.942881 0.375529 0.035 Uiso 1 1 calc R U . . .
N1 N 0.3478(6) 0.8492(5) 0.4516(3) 0.0241(14) Uani 1 1 d . . . . .
C7 C 0.3074(7) 0.9153(6) 0.4976(4) 0.0215(16) Uani 1 1 d . . . . .
C8 C 0.2102(8) 0.9692(6) 0.4825(4) 0.0272(18) Uani 1 1 d . . . . .
H8 H 0.171587 0.962280 0.442301 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1706(8) 1.0326(7) 0.5264(4) 0.0292(19) Uani 1 1 d . . . . .
H9 H 0.105416 1.070676 0.516456 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2262(8) 1.0410(6) 0.5855(4) 0.0240(17) Uani 1 1 d . . . . .
C11 C 0.3233(8) 0.9879(6) 0.6003(4) 0.0257(17) Uani 1 1 d . . . . .
H11 H 0.360315 0.993278 0.640631 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3664(8) 0.9262(6) 0.5554(4) 0.0247(17) Uani 1 1 d . . . . .
H12 H 0.435772 0.892037 0.564653 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1358(8) 0.7497(7) 0.6348(4) 0.0289(18) Uani 1 1 d . . . . .
H13A H 0.074621 0.782771 0.656674 0.043 Uiso 1 1 calc R U . . .
H13B H 0.140248 0.681977 0.652702 0.043 Uiso 1 1 calc R U . . .
H13C H 0.224746 0.799466 0.637480 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0313(8) 0.7450(6) 0.5483(4) 0.0242(17) Uani 1 1 d . . . . .
H14 H -0.090664 0.776498 0.569885 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0466(7) 0.7093(6) 0.4894(3) 0.0223(16) Uani 1 1 d . . . . .
H15 H -0.117758 0.711532 0.461383 0.027 Uiso 1 1 calc R U . . .
N3 N 0.0624(6) 0.6688(5) 0.4782(3) 0.0216(14) Uani 1 1 d . . . . .
C17 C 0.0831(7) 0.6179(6) 0.4215(4) 0.0222(16) Uani 1 1 d . . . . .
C18 C 0.1212(7) 0.5222(6) 0.4218(4) 0.0244(17) Uani 1 1 d . . . . .
H18 H 0.132064 0.490190 0.458896 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1437(7) 0.4726(7) 0.3674(4) 0.0265(18) Uani 1 1 d . . . . .
H19 H 0.170455 0.406738 0.367109 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1271(8) 0.5191(7) 0.3143(4) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.0847(9) 0.6154(8) 0.3136(4) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.070989 0.646210 0.276447 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0630(8) 0.6648(8) 0.3683(4) 0.0288(19) Uani 1 1 d . . . . .
H22 H 0.034708 0.730022 0.369003 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7381(10) 0.3317(12) 0.0073(5) 0.058(3) Uani 1 1 d . . . . .
C24 C 0.9667(10) 0.4401(11) 0.0694(5) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.9690(10) 0.6926(10) 0.1029(5) 0.056(3) Uani 1 1 d . . . . .
H35A H 1.006285 0.769868 0.113728 0.084 Uiso 1 1 calc R U . . .
H35B H 1.041707 0.657104 0.097855 0.084 Uiso 1 1 calc R U . . .
H35C H 0.914221 0.683811 0.064855 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8727(10) 0.6988(10) 0.2033(4) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.909403 0.773828 0.213169 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7972(10) 0.6279(9) 0.2389(4) 0.045(3) Uani 1 1 d . . . . .
H37 H 0.770556 0.642916 0.278183 0.054 Uiso 1 1 calc R U . . .
N7 N 0.7668(7) 0.5287(7) 0.2061(3) 0.0353(18) Uani 1 1 d . . . . .
C39 C 0.6906(8) 0.4316(8) 0.2268(4) 0.034(2) Uani 1 1 d . . . . .
C40 C 0.5679(9) 0.4312(9) 0.2502(4) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.538006 0.495604 0.253402 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4903(9) 0.3341(9) 0.2688(4) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.407426 0.332476 0.285589 0.048 Uiso 1 1 calc R U . . .
C42 C 0.5330(9) 0.2398(8) 0.2629(4) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.6572(9) 0.2422(9) 0.2405(4) 0.040(2) Uani 1 1 d . . . . .
H43 H 0.687784 0.178124 0.237376 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7356(9) 0.3394(9) 0.2229(4) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.820615 0.341944 0.208061 0.051 Uiso 1 1 calc R U . . .
Ir1 Ir 0.33929(3) 0.65774(3) 0.53424(2) 0.02277(9) Uani 1 1 d . . . . .
Ir2 Ir 0.78178(4) 0.42353(4) 0.07792(2) 0.04360(13) Uani 1 1 d . . . . .
C6 C 0.3783(7) 0.7525(6) 0.4597(4) 0.0215(16) Uani 1 1 d . . . . .
N2 N 0.4171(7) 0.7239(6) 0.4058(3) 0.0287(16) Uani 1 1 d . . . . .
C16 C 0.1474(7) 0.6815(6) 0.5281(3) 0.0208(16) Uani 1 1 d . . . . .
N4 N 0.0878(6) 0.7270(5) 0.5714(3) 0.0219(14) Uani 1 1 d . . . . .
C28 C 0.5797(9) 0.3998(10) 0.0928(4) 0.048(3) Uani 1 1 d . . . . .
C38 C 0.8206(9) 0.5387(9) 0.1507(4) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.8870(8) 0.6436(7) 0.1507(4) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.2548(6) 0.4924(5) 0.6267(3) 0.0360(15) Uani 1 1 d . . . . .
O2 O 0.6294(6) 0.6545(6) 0.5501(4) 0.052(2) Uani 1 1 d . . . . .
O3 O 0.2303(7) 1.1002(6) 0.6988(3) 0.0454(17) Uani 1 1 d . . . . .
O4 O 0.0277(6) 1.0887(5) 0.6366(3) 0.0372(15) Uani 1 1 d . . . . .
O5 O 0.2203(6) 1.2328(5) 0.6261(3) 0.0334(14) Uani 1 1 d . . . . .
O6 O 0.1853(9) 0.3572(7) 0.2583(4) 0.071(2) Uani 1 1 d . . . . .
O7 O 0.0685(8) 0.4620(8) 0.2007(3) 0.071(3) Uani 1 1 d . . . . .
O8 O 0.3006(8) 0.5344(8) 0.2365(4) 0.070(3) Uani 1 1 d . . . . .
O9 O 0.7110(9) 0.2827(10) -0.0384(4) 0.092(3) Uani 1 1 d . . . . .
O10 O 1.0736(7) 0.4449(9) 0.0616(3) 0.071(3) Uani 1 1 d . . . . .
O14 O 0.3063(6) 0.1067(6) 0.2358(3) 0.0473(18) Uani 1 1 d . . . . .
O15 O 0.3877(6) 0.1271(6) 0.3409(3) 0.0454(18) Uani 1 1 d . . . . .
O16 O 0.4872(8) 1.0311(6) 0.2667(4) 0.058(2) Uani 1 1 d . . . . .
S1 S 0.1735(2) 1.12283(17) 0.64150(10) 0.0292(5) Uani 1 1 d . . . . .
S2 S 0.1732(2) 0.4656(2) 0.24558(11) 0.0432(6) Uani 1 1 d . . . . .
S4 S 0.4223(2) 0.1167(2) 0.27825(11) 0.0409(6) Uani 1 1 d . . . . .
O11A O 0.632(2) 0.9925(15) 0.1285(8) 0.103(4) Uani 0.578(8) 1 d D U P A 1
O12A O 0.734(2) 0.9650(19) 0.0214(11) 0.111(5) Uani 0.578(8) 1 d D U P A 1
O13A O 0.853(2) 0.9608(19) 0.1134(10) 0.125(5) Uani 0.578(8) 1 d D U P A 1
C25A C 0.527(2) 0.1881(17) 0.0977(11) 0.041(4) Uani 0.578(8) 1 d D U P A 1
H25A H 0.619766 0.198176 0.086768 0.062 Uiso 0.578(8) 1 calc R U P A 1
H25B H 0.515849 0.153971 0.136349 0.062 Uiso 0.578(8) 1 calc R U P A 1
H25C H 0.467474 0.141763 0.066186 0.062 Uiso 0.578(8) 1 calc R U P A 1
C26A C 0.3737(16) 0.3082(16) 0.1181(8) 0.035(3) Uani 0.578(8) 1 d D U P A 1
H26A H 0.298509 0.252937 0.127192 0.042 Uiso 0.578(8) 1 calc R U P A 1
C27A C 0.3801(17) 0.4119(15) 0.1175(8) 0.035(3) Uani 0.578(8) 1 d D U P A 1
H27A H 0.310238 0.445650 0.125418 0.042 Uiso 0.578(8) 1 calc R U P A 1
N5A N 0.5097(18) 0.4639(13) 0.1030(9) 0.038(3) Uani 0.578(8) 1 d D U P A 1
N6A N 0.4954(16) 0.2940(14) 0.1033(9) 0.034(3) Uani 0.578(8) 1 d D U P A 1
C29A C 0.555(2) 0.5772(15) 0.0979(9) 0.044(3) Uani 0.578(8) 1 d D U P A 1
C30A C 0.540(2) 0.6473(17) 0.1458(9) 0.051(3) Uani 0.578(8) 1 d D U P A 1
H30A H 0.500695 0.619417 0.181371 0.061 Uiso 0.578(8) 1 calc R U P A 1
C31A C 0.584(2) 0.7578(17) 0.1411(9) 0.056(3) Uani 0.578(8) 1 d D U P A 1
H31A H 0.572542 0.804787 0.173821 0.067 Uiso 0.578(8) 1 calc R U P A 1
C32A C 0.643(2) 0.8016(17) 0.0924(10) 0.061(3) Uani 0.578(8) 1 d D U P A 1
C33A C 0.666(2) 0.7316(16) 0.0449(9) 0.057(3) Uani 0.578(8) 1 d D U P A 1
H33A H 0.712143 0.760155 0.010971 0.068 Uiso 0.578(8) 1 calc R U P A 1
C34A C 0.620(3) 0.6205(16) 0.0486(10) 0.053(3) Uani 0.578(8) 1 d D U P A 1
H34A H 0.633209 0.573221 0.016448 0.063 Uiso 0.578(8) 1 calc R U P A 1
S3A S 0.6988(10) 0.9462(6) 0.0877(3) 0.087(2) Uani 0.578(8) 1 d . U P A 1
O11B O 0.658(3) 0.984(2) 0.0200(12) 0.099(5) Uani 0.422(8) 1 d D U P A 2
O12B O 0.902(2) 0.971(2) 0.0519(14) 0.118(6) Uani 0.422(8) 1 d D U P A 2
O13B O 0.762(3) 1.024(2) 0.1210(11) 0.106(5) Uani 0.422(8) 1 d D U P A 2
C25B C 0.502(3) 0.213(2) 0.0925(16) 0.043(5) Uani 0.422(8) 1 d D U P A 2
H25D H 0.417015 0.161496 0.097455 0.064 Uiso 0.422(8) 1 calc R U P A 2
H25E H 0.533575 0.199643 0.052546 0.064 Uiso 0.422(8) 1 calc R U P A 2
H25F H 0.568050 0.205251 0.123920 0.064 Uiso 0.422(8) 1 calc R U P A 2
C26B C 0.365(2) 0.346(2) 0.1098(13) 0.039(3) Uani 0.422(8) 1 d D U P A 2
H26B H 0.285030 0.293780 0.117003 0.047 Uiso 0.422(8) 1 calc R U P A 2
C27B C 0.381(2) 0.451(2) 0.1097(12) 0.040(3) Uani 0.422(8) 1 d D U P A 2
H27B H 0.315858 0.489874 0.116789 0.048 Uiso 0.422(8) 1 calc R U P A 2
N5B N 0.514(2) 0.4936(17) 0.0969(13) 0.042(3) Uani 0.422(8) 1 d D U P A 2
N6B N 0.485(2) 0.324(2) 0.0978(14) 0.039(3) Uani 0.422(8) 1 d D U P A 2
C29B C 0.575(3) 0.6035(19) 0.0895(13) 0.048(3) Uani 0.422(8) 1 d D U P A 2
C30B C 0.558(3) 0.681(2) 0.1326(12) 0.054(3) Uani 0.422(8) 1 d D U P A 2
H30B H 0.505671 0.660537 0.166023 0.065 Uiso 0.422(8) 1 calc R U P A 2
C31B C 0.620(3) 0.789(2) 0.1255(13) 0.059(3) Uani 0.422(8) 1 d D U P A 2
H31B H 0.615701 0.841436 0.156505 0.071 Uiso 0.422(8) 1 calc R U P A 2
C32B C 0.687(3) 0.821(2) 0.0764(12) 0.068(3) Uani 0.422(8) 1 d D U P A 2
C33B C 0.701(3) 0.743(2) 0.0311(13) 0.060(3) Uani 0.422(8) 1 d D U P A 2
H33B H 0.748602 0.765033 -0.003599 0.072 Uiso 0.422(8) 1 calc R U P A 2
C34B C 0.644(4) 0.635(2) 0.0387(13) 0.053(3) Uani 0.422(8) 1 d D U P A 2
H34B H 0.651558 0.582024 0.008542 0.063 Uiso 0.422(8) 1 calc R U P A 2
S3B S 0.7688(13) 0.9581(11) 0.0607(6) 0.094(3) Uani 0.422(8) 1 d . U P A 2
Na1 Na 0.1085(4) 0.1724(4) 0.23994(18) 0.0485(10) Uani 1 1 d . . . . .
Na2A Na 0.397(4) 0.948(2) 0.1037(14) 0.177(7) Uani 0.355(14) 1 d . U P A 1
Na2B Na 0.3870(17) 0.9248(11) 0.1625(7) 0.158(6) Uani 0.645(14) 1 d . U P A 2
OW2A O -0.037(3) 0.005(2) 0.2147(12) 0.080(8) Uani 0.38(2) 1 d . U P B 1
OW2B O -0.1131(16) 0.0655(16) 0.2323(7) 0.082(6) Uani 0.62(2) 1 d . U P B 2
OW1 O 0.1210(6) 0.1241(5) 0.3427(3) 0.0416(16) Uani 1 1 d . . . C 2
OW4A O 0.173(2) 0.9650(14) 0.1809(8) 0.053(6) Uani 0.44(2) 1 d . U P A 1
OW4B O 0.2596(14) 0.9412(10) 0.1844(6) 0.043(4) Uani 0.56(2) 1 d . U P A 2
OW5 O 0.963(3) 1.1591(15) 0.0272(10) 0.231(10) Uani 1 1 d . . . . .
OW6 O 0.1286(13) 0.8816(10) 0.2625(6) 0.138(6) Uani 1 1 d . . . . .
OW7 O 0.2875(10) 0.7592(10) 0.2010(6) 0.107(4) Uani 1 1 d . . . . .
OW3A O 0.136(3) 0.991(3) 0.0997(13) 0.134(12) Uani 0.450(19) 1 d . U P A 1
OW3B O 0.0395(15) 1.2327(11) 0.1511(6) 0.060(5) Uani 0.550(19) 1 d . . 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 0.0033 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'
Ir Ir -1.4442 7.9887 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O1 C1 Ir1 174.7(8) . . ?
O2 C2 Ir1 178.9(9) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N2 107.7(8) . . ?
C5 C4 H4 126.2 . . ?
N2 C4 H4 126.2 . . ?
C4 C5 N1 105.5(8) . . ?
C4 C5 H5 127.2 . . ?
N1 C5 H5 127.2 . . ?
C6 N1 C5 110.7(7) . . ?
C6 N1 C7 125.7(7) . . ?
C5 N1 C7 123.5(7) . . ?
C12 C7 C8 121.1(7) . . ?
C12 C7 N1 120.0(7) . . ?
C8 C7 N1 118.9(7) . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 S1 120.1(6) . . ?
C9 C10 S1 119.3(6) . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.5(7) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N4 107.1(7) . . ?
C15 C14 H14 126.5 . . ?
N4 C14 H14 126.5 . . ?
C14 C15 N3 106.1(7) . . ?
C14 C15 H15 126.9 . . ?
N3 C15 H15 126.9 . . ?
C16 N3 C15 111.4(6) . . ?
C16 N3 C17 123.9(6) . . ?
C15 N3 C17 124.7(6) . . ?
C18 C17 C22 121.7(8) . . ?
C18 C17 N3 118.6(7) . . ?
C22 C17 N3 119.7(7) . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.8(8) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.0(8) . . ?
C19 C20 S2 120.4(6) . . ?
C21 C20 S2 118.4(7) . . ?
C22 C21 C20 118.8(8) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C17 C22 C21 119.3(8) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
O9 C23 Ir2 174.5(13) . . ?
O10 C24 Ir2 175.7(12) . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N8 108.1(10) . . ?
C37 C36 H36 125.9 . . ?
N8 C36 H36 125.9 . . ?
C36 C37 N7 105.5(9) . . ?
C36 C37 H37 127.2 . . ?
N7 C37 H37 127.2 . . ?
C38 N7 C37 110.7(8) . . ?
C38 N7 C39 124.9(8) . . ?
C37 N7 C39 124.5(8) . . ?
C44 C39 C40 121.2(9) . . ?
C44 C39 N7 120.3(8) . . ?
C40 C39 N7 118.5(9) . . ?
C41 C40 C39 118.5(10) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C42 C41 C40 120.6(9) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 120.1(9) . . ?
C41 C42 S4 118.6(7) . . ?
C43 C42 S4 121.1(8) . . ?
C44 C43 C42 119.3(10) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C39 C44 C43 120.3(9) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C2 Ir1 C1 92.5(4) . . ?
C2 Ir1 C16 172.7(4) . . ?
C1 Ir1 C16 90.3(3) . . ?
C2 Ir1 C6 91.1(4) . . ?
C1 Ir1 C6 172.3(3) . . ?
C16 Ir1 C6 86.9(3) . . ?
C23 Ir2 C24 91.6(5) . . ?
C23 Ir2 C38 173.1(5) . . ?
C24 Ir2 C38 91.3(4) . . ?
C23 Ir2 C28 90.1(4) . . ?
C24 Ir2 C28 176.0(4) . . ?
C38 Ir2 C28 87.5(4) . . ?
N2 C6 N1 104.7(7) . . ?
N2 C6 Ir1 127.4(6) . . ?
N1 C6 Ir1 127.1(6) . . ?
C6 N2 C4 111.4(7) . . ?
C6 N2 C3 125.6(7) . . ?
C4 N2 C3 122.9(7) . . ?
N4 C16 N3 104.6(6) . . ?
N4 C16 Ir1 126.8(5) . . ?
N3 C16 Ir1 128.0(6) . . ?
C16 N4 C14 110.7(6) . . ?
C16 N4 C13 125.6(7) . . ?
C14 N4 C13 123.6(7) . . ?
N5A C28 N6A 104.8(12) . . ?
N6B C28 N5B 100.6(16) . . ?
N6B C28 Ir2 137.5(14) . . ?
N5A C28 Ir2 132.3(11) . . ?
N6A C28 Ir2 122.2(9) . . ?
N5B C28 Ir2 121.8(11) . . ?
N8 C38 N7 104.7(9) . . ?
N8 C38 Ir2 127.4(6) . . ?
N7 C38 Ir2 127.1(7) . . ?
C38 N8 C36 110.9(8) . . ?
C38 N8 C35 125.5(9) . . ?
C36 N8 C35 123.5(9) . . ?
S2 O6 Na1 148.5(6) . . ?
S4 O14 Na1 133.2(4) . . ?
S4 O16 Na2B 109.0(5) 1_565 . ?
O5 S1 O3 113.8(4) . . ?
O5 S1 O4 111.0(4) . . ?
O3 S1 O4 113.1(4) . . ?
O5 S1 C10 106.9(4) . . ?
O3 S1 C10 106.0(4) . . ?
O4 S1 C10 105.4(4) . . ?
O8 S2 O7 117.3(6) . . ?
O8 S2 O6 110.3(6) . . ?
O7 S2 O6 111.7(6) . . ?
O8 S2 C20 104.1(5) . . ?
O7 S2 C20 107.4(4) . . ?
O6 S2 C20 105.0(5) . . ?
O16 S4 O15 113.4(4) 1_545 . ?
O16 S4 O14 111.5(5) 1_545 . ?
O15 S4 O14 111.5(4) . . ?
O16 S4 C42 108.1(5) 1_545 . ?
O15 S4 C42 107.2(4) . . ?
O14 S4 C42 104.6(4) . . ?
S3A O11A Na2A 112.4(13) . . ?
N6A C25A Na2A 140.7(14) . 1_545 ?
N6A C25A H25A 109.5 . . ?
Na2A C25A H25A 109.7 1_545 . ?
N6A C25A H25B 109.5 . . ?
Na2A C25A H25B 58.4 1_545 . ?
H25A C25A H25B 109.5 . . ?
N6A C25A H25C 109.5 . . ?
Na2A C25A H25C 54.0 1_545 . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C27A C26A N6A 107.5(13) . . ?
C27A C26A H26A 126.3 . . ?
N6A C26A H26A 126.3 . . ?
C26A C27A N5A 107.2(13) . . ?
C26A C27A H27A 126.4 . . ?
N5A C27A H27A 126.4 . . ?
C28 N5A C27A 112.9(14) . . ?
C28 N5A C29A 123.3(14) . . ?
C27A N5A C29A 123.7(15) . . ?
C26A N6A C28 107.5(13) . . ?
C26A N6A C25A 124.1(15) . . ?
C28 N6A C25A 128.3(14) . . ?
C34A C29A C30A 118.6(16) . . ?
C34A C29A N5A 122.3(14) . . ?
C30A C29A N5A 119.1(15) . . ?
C31A C30A C29A 119.3(17) . . ?
C31A C30A H30A 120.3 . . ?
C29A C30A H30A 120.3 . . ?
C32A C31A C30A 122.9(18) . . ?
C32A C31A H31A 118.6 . . ?
C30A C31A H31A 118.6 . . ?
C31A C32A C33A 118.6(18) . . ?
C31A C32A S3A 121.7(16) . . ?
C33A C32A S3A 119.7(16) . . ?
C34A C33A C32A 118.9(18) . . ?
C34A C33A H33A 120.5 . . ?
C32A C33A H33A 120.5 . . ?
C29A C34A C33A 121.6(16) . . ?
C29A C34A H34A 119.2 . . ?
C33A C34A H34A 119.2 . . ?
O11A S3A O12A 134.7(14) . . ?
O11A S3A O13A 109.9(13) . . ?
O12A S3A O13A 94.8(13) . . ?
O11A S3A C32A 107.0(11) . . ?
O12A S3A C32A 106.3(12) . . ?
O13A S3A C32A 97.8(11) . . ?
O11A S3A Na2A 44.1(11) . . ?
O12A S3A Na2A 110.2(12) . . ?
O13A S3A Na2A 152.7(11) . . ?
C32A S3A Na2A 85.7(9) . . ?
N6B C25B H25D 109.5 . . ?
N6B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
N6B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C27B C26B N6B 107.6(18) . . ?
C27B C26B H26B 126.2 . . ?
N6B C26B H26B 126.2 . . ?
C26B C27B N5B 105.9(17) . . ?
C26B C27B H27B 127.0 . . ?
N5B C27B H27B 127.0 . . ?
C27B N5B C29B 126(2) . . ?
C27B N5B C28 107.3(16) . . ?
C29B N5B C28 126.4(19) . . ?
C28 N6B C26B 118(2) . . ?
C28 N6B C25B 119(2) . . ?
C26B N6B C25B 122.5(19) . . ?
C34B C29B C30B 120.1(19) . . ?
C34B C29B N5B 121.4(18) . . ?
C30B C29B N5B 118.4(19) . . ?
C31B C30B C29B 118(2) . . ?
C31B C30B H30B 120.9 . . ?
C29B C30B H30B 120.9 . . ?
C32B C31B C30B 122(2) . . ?
C32B C31B H31B 118.8 . . ?
C30B C31B H31B 118.8 . . ?
C31B C32B C33B 120(2) . . ?
C31B C32B S3B 127(2) . . ?
C33B C32B S3B 113(2) . . ?
C34B C33B C32B 118(2) . . ?
C34B C33B H33B 120.8 . . ?
C32B C33B H33B 120.8 . . ?
C29B C34B C33B 120.9(19) . . ?
C29B C34B H34B 119.6 . . ?
C33B C34B H34B 119.6 . . ?
O12B S3B O11B 130(2) . . ?
O12B S3B O13B 106.3(16) . . ?
O11B S3B O13B 102.4(18) . . ?
O12B S3B C32B 112.3(18) . . ?
O11B S3B C32B 99.1(15) . . ?
O13B S3B C32B 103.4(15) . . ?
OW3B Na1 O6 79.0(4) 1_545 . ?
O6 Na1 OW2A 159.8(9) . . ?
OW3B Na1 OW2B 81.7(5) 1_545 . ?
O6 Na1 OW2B 128.9(6) . . ?
OW3B Na1 OW1 162.5(5) 1_545 . ?
O6 Na1 OW1 97.5(3) . . ?
OW2B Na1 OW1 87.5(4) . . ?
OW3B Na1 O14 115.4(5) 1_545 . ?
O6 Na1 O14 104.9(3) . . ?
OW2A Na1 O14 94.9(10) . . ?
OW2B Na1 O14 126.1(6) . . ?
OW1 Na1 O14 82.1(2) . . ?
O11A Na2A OW3A 154.2(14) . . ?
O11A Na2A OW4A 129.9(14) . . ?
OW3A Na2A OW4A 37.3(8) . . ?
O11A Na2A C25A 67.3(10) . 1_565 ?
OW3A Na2A C25A 90.6(10) . 1_565 ?
OW4A Na2A C25A 98.8(9) . 1_565 ?
O11A Na2A S3A 23.4(5) . . ?
OW3A Na2A S3A 166.8(12) . . ?
OW4A Na2A S3A 151.6(13) . . ?
C25A Na2A S3A 78.6(9) 1_565 . ?
OW4B Na2B OW7 76.4(8) . . ?
OW4B Na2B O16 82.9(8) . . ?
OW7 Na2B O16 97.6(6) . . ?
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
C1 O1 1.141(10) . ?
C1 Ir1 1.880(10) . ?
C2 O2 1.150(11) . ?
C2 Ir1 1.876(10) . ?
C3 N2 1.465(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.354(12) . ?
C4 N2 1.370(11) . ?
C4 H4 0.9500 . ?
C5 N1 1.395(10) . ?
C5 H5 0.9500 . ?
N1 C6 1.367(10) . ?
N1 C7 1.435(10) . ?
C7 C12 1.380(11) . ?
C7 C8 1.393(10) . ?
C8 C9 1.379(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(11) . ?
C10 S1 1.776(8) . ?
C11 C12 1.396(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N4 1.459(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.351(11) . ?
C14 N4 1.392(10) . ?
C14 H14 0.9500 . ?
C15 N3 1.384(9) . ?
C15 H15 0.9500 . ?
N3 C16 1.360(9) . ?
N3 C17 1.437(10) . ?
C17 C18 1.377(11) . ?
C17 C22 1.377(11) . ?
C18 C19 1.392(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(12) . ?
C20 S2 1.774(9) . ?
C21 C22 1.394(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 O9 1.150(13) . ?
C23 Ir2 1.877(12) . ?
C24 O10 1.118(12) . ?
C24 Ir2 1.897(10) . ?
C35 N8 1.458(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.355(14) . ?
C36 N8 1.366(13) . ?
C36 H36 0.9500 . ?
C37 N7 1.388(13) . ?
C37 H37 0.9500 . ?
N7 C38 1.372(11) . ?
N7 C39 1.407(12) . ?
C39 C44 1.371(14) . ?
C39 C40 1.397(12) . ?
C40 C41 1.394(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(12) . ?
C42 S4 1.762(10) . ?
C43 C44 1.390(14) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Ir1 C16 2.088(8) . ?
Ir1 C6 2.093(8) . ?
Ir2 C38 2.085(10) . ?
Ir2 C28 2.089(9) . ?
C6 N2 1.342(10) . ?
C16 N4 1.349(10) . ?
C28 N6B 1.21(3) . ?
C28 N5A 1.24(2) . ?
C28 N6A 1.45(2) . ?
C28 N5B 1.52(3) . ?
C38 N8 1.347(13) . ?
O3 S1 1.447(6) . ?
O4 S1 1.465(6) . ?
O5 S1 1.432(6) . ?
O6 S2 1.462(9) . ?
O6 Na1 2.306(10) . ?
O7 S2 1.429(8) . ?
O8 S2 1.423(8) . ?
O14 S4 1.469(7) . ?
O14 Na1 2.408(8) . ?
O15 S4 1.458(7) . ?
O16 S4 1.438(8) 1_565 ?
O16 Na2B 2.65(2) . ?
O11A S3A 1.36(2) . ?
O11A Na2A 2.39(4) . ?
O12A S3A 1.55(2) . ?
O13A S3A 1.64(2) . ?
C25A N6A 1.472(18) . ?
C25A Na2A 3.04(4) 1_545 ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.31(2) . ?
C26A N6A 1.372(16) . ?
C26A H26A 0.9500 . ?
C27A N5A 1.404(16) . ?
C27A H27A 0.9500 . ?
N5A C29A 1.419(18) . ?
C29A C34A 1.377(19) . ?
C29A C30A 1.394(19) . ?
C30A C31A 1.38(2) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.34(2) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.42(2) . ?
C32A S3A 1.80(2) . ?
C33A C34A 1.39(2) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
S3A Na2A 3.17(3) . ?
O11B S3B 1.54(3) . ?
O12B S3B 1.37(3) . ?
O13B S3B 1.56(3) . ?
C25B N6B 1.47(2) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.31(2) . ?
C26B N6B 1.372(19) . ?
C26B H26B 0.9500 . ?
C27B N5B 1.398(18) . ?
C27B H27B 0.9500 . ?
N5B C29B 1.41(2) . ?
C29B C34B 1.38(2) . ?
C29B C30B 1.39(2) . ?
C30B C31B 1.39(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.34(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.42(2) . ?
C32B S3B 1.81(3) . ?
C33B C34B 1.38(2) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
Na1 OW3B 2.296(12) 1_545 ?
Na1 OW2A 2.32(2) . ?
Na1 OW2B 2.360(14) . ?
Na1 OW1 2.396(8) . ?
Na2A OW3A 2.90(5) . ?
Na2A OW4A 3.00(3) . ?
Na2B OW4B 1.490(19) . ?
Na2B OW7 2.335(17) . ?
