#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:17:29 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128727.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_7128727
loop_
_publ_author_name
'Li, Jinhua'
'Lu, Zhengyu'
'Hua, Yuhui'
'Chen, Dafa'
'Xia, Haiping'
_publ_section_title
;
 Carbolong chemistry: nucleophilic aromatic substitution of a triflate
 functionalized iridapentalene.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8464
_journal_page_last               8467
_journal_paper_doi               10.1039/d1cc03261e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C65 H57 Ir N O5 P2, C F3 O3 S'
_chemical_formula_sum            'C66 H57 F3 Ir N O8 P2 S'
_chemical_formula_weight         1335.32
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.712(2)
_cell_angle_beta                 91.494(2)
_cell_angle_gamma                95.634(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7694(5)
_cell_length_b                   14.4795(6)
_cell_length_c                   17.2788(7)
_cell_measurement_reflns_used    9280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.51
_cell_measurement_theta_min      3.70
_cell_volume                     2885.6(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30934
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        60.000
_diffrn_reflns_theta_max         60.000
_diffrn_reflns_theta_min         2.597
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.905
_exptl_absorpt_correction_T_max  0.1580
_exptl_absorpt_correction_T_min  0.0456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.2886.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.787
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+1.8169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8337
_reflns_number_total             8522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           123
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128727
_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   0.649
_shelx_estimated_absorpt_t_min   0.309
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.033) H7(0.037) H1(0.033) H10A(0.036) H10B(0.036) H00S(0.038)
 H00T(0.038) H00V(0.045) H00W(0.041) H00X(0.038) H00Y(0.037) H16A(0.039)
 H16B(0.039) H17A(0.038) H17B(0.038) H011(0.043) H013(0.044) H016(0.039)
 H018(0.039) H019(0.051) H01A(0.041) H01B(0.043) H01D(0.044) H01E(0.045)
 H01F(0.044) H9A(0.036) H9B(0.036) H01I(0.04) H01J(0.043) H01K(0.045)
 H01L(0.042) H01M(0.051) H01N(0.045) H01O(0.052) H01P(0.042) H01Q(0.046)
 H01R(0.049) H01T(0.042) H01V(0.044) H01W(0.056) H01X(0.051) H01Y(0.045)
 H01Z(0.046) H020(0.049) H021(0.064) H022(0.047) H024(0.049) H025(0.048)
 H026(0.046) H027(0.068) H028(0.07) H13A(0.086) H13B(0.086) H13C(0.086)
 H15A(0.099) H15B(0.099) H15C(0.099)
 Fixed X: H3(0.827035) H7(0.788315) H1(0.841001) H10A(0.84592) H10B(0.712495)
 H00S(1.200906) H00T(1.062364) H00V(1.127903) H00W(1.008501) H00X(0.930106)
 H00Y(1.058142) H16A(0.978519) H16B(0.961487) H17A(0.819385) H17B(0.886789)
 H011(0.919498) H013(1.022688) H016(0.564211) H018(0.622943) H019(1.269338)
 H01A(0.399066) H01B(1.098664) H01D(1.111062) H01E(1.326926) H01F(0.551433)
 H9A(0.732658) H9B(0.86202) H01I(0.656374) H01J(1.219584) H01K(1.297034)
 H01L(1.114075) H01M(0.37861) H01N(1.103256) H01O(0.499439) H01P(1.235333)
 H01Q(1.252261) H01R(1.259771) H01T(0.447005) H01V(0.518544) H01W(0.514134)
 H01X(0.938844) H01Y(0.577511) H01Z(0.297843) H020(0.357419) H021(0.575393)
 H022(0.704351) H024(0.440166) H025(1.084871) H026(0.520405) H027(0.808828)
 H028(0.627055) H13A(0.430433) H13B(0.428535) H13C(0.407605) H15A(0.754429)
 H15B(0.876435) H15C(0.790466)
 Fixed Y: H3(0.094651) H7(0.484599) H1(0.206595) H10A(0.438451) H10B(0.448893)
 H00S(0.238429) H00T(0.196573) H00V(0.296393) H00W(0.341232) H00X(0.548876)
 H00Y(0.474733) H16A(0.09435) H16B(-0.018048) H17A(-0.040828) H17B(-0.091812)
 H011(-0.073914) H013(0.700271) H016(0.203346) H018(0.487379) H019(0.045545)
 H01A(0.26605) H01B(0.447539) H01D(0.268701) H01E(0.594008) H01F(0.104474)
 H9A(0.175703) H9B(0.220575) H01I(0.207851) H01J(0.722246) H01K(0.159927)
 H01L(0.171513) H01M(0.40956) H01N(0.033431) H01O(-0.075866) H01P(0.442485)
 H01Q(0.173451) H01R(-0.004747) H01T(0.398564) H01V(0.588875) H01W(-0.049723)
 H01X(0.112019) H01Y(0.209661) H01Z(0.367742) H020(0.529852) H021(-0.049167)
 H022(-0.041594) H024(0.31298) H025(-0.062454) H026(0.050598) H027(0.102475)
 H028(0.021835) H13A(0.307047) H13B(0.417711) H13C(0.345802) H15A(0.182516)
 H15B(0.224857) H15C(0.293737)
 Fixed Z: H3(0.66358) H7(0.735963) H1(0.897906) H10A(0.555105) H10B(0.568679)
 H00S(0.771628) H00T(0.681512) H00V(0.480976) H00W(0.95105) H00X(0.832455)
 H00Y(0.676109) H16A(0.898117) H16B(0.877277) H17A(0.701948) H17B(0.761245)
 H011(0.584951) H013(0.873706) H016(0.643079) H018(0.803016) H019(0.714727)
 H01A(0.702736) H01B(0.542565) H01D(1.035944) H01E(0.876801) H01F(0.8486)
 H9A(0.534864) H9B(0.527498) H01I(0.940742) H01J(0.898046) H01K(0.856041)
 H01L(0.551314) H01M(1.01863) H01N(0.786416) H01O(0.641494) H01P(0.832547)
 H01Q(0.988177) H01R(0.578233) H01T(0.892859) H01V(0.746877) H01W(0.778482)
 H01X(1.032481) H01Y(1.062911) H01Z(0.643611) H020(0.664793) H021(0.974006)
 H022(0.874447) H024(1.103951) H025(0.514363) H026(0.573817) H027(1.132815)
 H028(1.102441) H13A(0.401996) H13B(0.431632) H13C(0.491971) H15A(0.263357)
 H15B(0.30404) H15C(0.277306)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ir1 Ir 0.80976(2) 0.33065(2) 0.80277(2) 0.02433(12) Uani 1 1 d . . . . .
P2 P 1.00932(9) 0.36076(8) 0.79304(6) 0.0262(2) Uani 1 1 d . . . . .
S003 S 0.23152(10) 0.27400(8) 0.20449(6) 0.0351(3) Uani 1 1 d . . . . .
P1 P 0.60916(10) 0.29002(8) 0.80337(7) 0.0276(3) Uani 1 1 d . . . . .
F005 F 0.2453(3) 0.3751(2) 0.34634(18) 0.0481(7) Uani 1 1 d . . . . .
F006 F 0.0754(3) 0.3456(3) 0.29602(19) 0.0586(9) Uani 1 1 d . . . . .
O007 O 0.2478(3) 0.3610(2) 0.1752(2) 0.0370(7) Uani 1 1 d . . . . .
O1 O 0.8028(3) 0.4704(2) 0.9571(2) 0.0418(8) Uani 1 1 d . . . . .
O3 O 0.5719(3) 0.3679(3) 0.4651(2) 0.0461(8) Uani 1 1 d . . . . .
O00A O 0.1414(3) 0.2075(2) 0.16418(19) 0.0420(8) Uani 1 1 d . . . . .
O4 O 0.8703(3) 0.3718(3) 0.4165(2) 0.0506(9) Uani 1 1 d . . . . .
O5 O 0.7466(3) 0.2451(3) 0.37515(19) 0.0467(8) Uani 1 1 d . . . . .
O2 O 0.5511(3) 0.2267(3) 0.5033(2) 0.0442(8) Uani 1 1 d . . . . .
O00E O 0.3348(4) 0.2351(3) 0.2219(2) 0.0556(10) Uani 1 1 d . . . . .
F00F F 0.1599(4) 0.2371(2) 0.33976(18) 0.0745(12) Uani 1 1 d . . . . .
N1 N 0.8740(3) 0.0450(3) 0.8028(2) 0.0321(8) Uani 1 1 d . . . . .
C5 C 0.7919(3) 0.2748(3) 0.6328(2) 0.0263(9) Uani 1 1 d . . . . .
C4 C 0.8102(4) 0.2345(3) 0.6992(3) 0.0272(9) Uani 1 1 d . . . . .
C6 C 0.7837(4) 0.3718(3) 0.6453(3) 0.0289(9) Uani 1 1 d . . . . .
C3 C 0.8278(4) 0.1442(3) 0.7074(3) 0.0273(9) Uani 1 1 d . . . . .
H3 H 0.827035 0.094651 0.663580 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7913(4) 0.4186(3) 0.7218(3) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.788315 0.484599 0.735963 0.037 Uiso 1 1 calc R . . . .
C1 C 0.8363(3) 0.2092(3) 0.8434(2) 0.0276(9) Uani 1 1 d . . . . .
H1 H 0.841001 0.206595 0.897906 0.033 Uiso 1 1 calc R . . . .
C8 C 0.8053(4) 0.4206(3) 0.9019(3) 0.0345(11) Uani 1 1 d . . . . .
C00O C 1.0551(4) 0.3383(3) 0.6923(3) 0.0276(9) Uani 1 1 d . . . . .
C2 C 0.8473(4) 0.1297(3) 0.7855(3) 0.0280(9) Uani 1 1 d . . . . .
C10 C 0.7727(4) 0.4056(3) 0.5678(2) 0.0304(9) Uani 1 1 d . . . . .
H10A H 0.845920 0.438451 0.555105 0.036 Uiso 1 1 calc R . . . .
H10B H 0.712495 0.448893 0.568679 0.036 Uiso 1 1 calc R . . . .
C00R C 0.5626(4) 0.1698(3) 0.7532(3) 0.0303(10) Uani 1 1 d . . . . .
C00S C 1.1803(4) 0.2428(3) 0.8248(3) 0.0320(9) Uani 1 1 d . . . . .
H00S H 1.200906 0.238429 0.771628 0.038 Uiso 1 1 calc R . . . .
C00T C 1.0714(4) 0.2481(3) 0.6539(3) 0.0316(9) Uani 1 1 d . . . . .
H00T H 1.062364 0.196573 0.681512 0.038 Uiso 1 1 calc R . . . .
C00U C 1.0917(4) 0.2949(3) 0.8519(3) 0.0298(10) Uani 1 1 d . . . . .
C00V C 1.1098(4) 0.3073(4) 0.5348(3) 0.0373(11) Uani 1 1 d . . . . .
H00V H 1.127903 0.296393 0.480976 0.045 Uiso 1 1 calc R . . . .
C00W C 1.0673(4) 0.3044(3) 0.9315(3) 0.0343(10) Uani 1 1 d . . . . .
H00W H 1.008501 0.341232 0.951050 0.041 Uiso 1 1 calc R . . . .
C00X C 1.0108(4) 0.5577(3) 0.8410(3) 0.0314(9) Uani 1 1 d . . . . .
H00X H 0.930106 0.548876 0.832455 0.038 Uiso 1 1 calc R . . . .
C00Y C 1.0673(4) 0.4127(3) 0.6505(3) 0.0306(10) Uani 1 1 d . . . . .
H00Y H 1.058142 0.474733 0.676109 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9213(4) 0.0394(3) 0.8811(3) 0.0325(10) Uani 1 1 d . . . . .
H16A H 0.978519 0.094350 0.898117 0.039 Uiso 1 1 calc R . . . .
H16B H 0.961487 -0.018048 0.877277 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8867(4) -0.0332(3) 0.7389(3) 0.0319(9) Uani 1 1 d . . . . .
H17A H 0.819385 -0.040828 0.701948 0.038 Uiso 1 1 calc R . . . .
H17B H 0.886789 -0.091812 0.761245 0.038 Uiso 1 1 calc R . . . .
C011 C 0.9904(4) -0.0497(3) 0.6118(3) 0.0359(10) Uani 1 1 d . . . . .
H011 H 0.919498 -0.073914 0.584951 0.043 Uiso 1 1 calc R . . . .
C012 C 0.9950(4) -0.0213(3) 0.6928(3) 0.0326(10) Uani 1 1 d . . . . .
C013 C 1.0658(4) 0.6476(4) 0.8661(3) 0.0363(11) Uani 1 1 d . . . . .
H013 H 1.022688 0.700271 0.873706 0.044 Uiso 1 1 calc R . . . .
C014 C 0.5233(4) 0.3655(3) 0.7570(3) 0.0310(10) Uani 1 1 d . . . . .
C015 C 1.0735(4) 0.4815(3) 0.8285(2) 0.0284(9) Uani 1 1 d . . . . .
C016 C 0.5532(4) 0.1522(3) 0.6710(3) 0.0322(10) Uani 1 1 d . . . . .
H016 H 0.564211 0.203346 0.643079 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7941(4) 0.3164(3) 0.4287(3) 0.0343(10) Uani 1 1 d . . . . .
C018 C 0.5569(4) 0.4628(3) 0.7704(3) 0.0326(10) Uani 1 1 d . . . . .
H018 H 0.622943 0.487379 0.803016 0.039 Uiso 1 1 calc R . . . .
C019 C 1.1983(5) 0.0208(4) 0.6883(3) 0.0428(11) Uani 1 1 d . . . . .
H019 H 1.269338 0.045545 0.714727 0.051 Uiso 1 1 calc R . . . .
C01A C 0.4248(4) 0.3314(3) 0.7107(3) 0.0343(10) Uani 1 1 d . . . . .
H01A H 0.399066 0.266050 0.702736 0.041 Uiso 1 1 calc R . . . .
C01B C 1.0929(4) 0.3969(4) 0.5712(3) 0.0357(11) Uani 1 1 d . . . . .
H01B H 1.098664 0.447539 0.542565 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7400(4) 0.3138(3) 0.5075(3) 0.0302(9) Uani 1 1 d . . . . .
C01D C 1.1277(4) 0.2608(3) 0.9819(3) 0.0365(10) Uani 1 1 d . . . . .
H01D H 1.111062 0.268701 1.035944 0.044 Uiso 1 1 calc R . . . .
C01E C 1.2464(4) 0.5848(3) 0.8676(3) 0.0377(11) Uani 1 1 d . . . . .
H01E H 1.326926 0.594008 0.876801 0.045 Uiso 1 1 calc R . . . .
C01F C 0.5467(4) 0.0939(3) 0.7928(3) 0.0367(10) Uani 1 1 d . . . . .
H01F H 0.551433 0.104474 0.848600 0.044 Uiso 1 1 calc R . . . .
C9 C 0.7857(4) 0.2343(3) 0.5462(3) 0.0301(9) Uani 1 1 d . . . . .
H9A H 0.732658 0.175703 0.534864 0.036 Uiso 1 1 calc R . . . .
H9B H 0.862020 0.220575 0.527498 0.036 Uiso 1 1 calc R . . . .
C01H C 0.5565(4) 0.2994(3) 0.9025(3) 0.0300(10) Uani 1 1 d . . . . .
C01I C 0.5971(4) 0.2465(3) 0.9553(3) 0.0332(10) Uani 1 1 d . . . . .
H01I H 0.656374 0.207851 0.940742 0.040 Uiso 1 1 calc R . . . .
C01J C 1.1827(4) 0.6607(3) 0.8799(3) 0.0356(10) Uani 1 1 d . . . . .
H01J H 1.219584 0.722246 0.898046 0.043 Uiso 1 1 calc R . . . .
C01K C 1.2385(4) 0.1972(3) 0.8754(3) 0.0373(10) Uani 1 1 d . . . . .
H01K H 1.297034 0.159927 0.856041 0.045 Uiso 1 1 calc R . . . .
C01L C 1.1005(4) 0.2328(3) 0.5763(3) 0.0349(10) Uani 1 1 d . . . . .
H01L H 1.114075 0.171513 0.551314 0.042 Uiso 1 1 calc R . . . .
C01M C 0.4329(4) 0.3667(4) 1.0022(3) 0.0425(12) Uani 1 1 d . . . . .
H01M H 0.378610 0.409560 1.018630 0.051 Uiso 1 1 calc R . . . .
C01N C 1.0991(4) 0.0139(3) 0.7310(3) 0.0372(10) Uani 1 1 d . . . . .
H01N H 1.103256 0.033431 0.786416 0.045 Uiso 1 1 calc R . . . .
C01O C 0.5148(4) -0.0135(4) 0.6698(3) 0.0435(12) Uani 1 1 d . . . . .
H01O H 0.499439 -0.075866 0.641494 0.052 Uiso 1 1 calc R . . . .
C01P C 1.1919(4) 0.4949(3) 0.8415(3) 0.0353(10) Uani 1 1 d . . . . .
H01P H 1.235333 0.442485 0.832547 0.042 Uiso 1 1 calc R . . . .
C01Q C 1.2125(4) 0.2054(3) 0.9540(3) 0.0380(11) Uani 1 1 d . . . . .
H01Q H 1.252261 0.173451 0.988177 0.046 Uiso 1 1 calc R . . . .
C01R C 1.1926(4) -0.0085(3) 0.6073(3) 0.0411(11) Uani 1 1 d . . . . .
H01R H 1.259771 -0.004747 0.578233 0.049 Uiso 1 1 calc R . . . .
C01S C 0.8329(4) 0.0370(3) 0.9434(3) 0.0325(10) Uani 1 1 d . . . . .
C01T C 0.4744(4) 0.3607(3) 0.9276(3) 0.0347(10) Uani 1 1 d . . . . .
H01T H 0.447005 0.398564 0.892859 0.042 Uiso 1 1 calc R . . . .
C12 C 0.6104(4) 0.2954(4) 0.4930(3) 0.0358(10) Uani 1 1 d . . . . .
C01V C 0.4951(4) 0.5231(3) 0.7369(3) 0.0366(10) Uani 1 1 d . . . . .
H01V H 0.518544 0.588875 0.746877 0.044 Uiso 1 1 calc R . . . .
C01W C 0.5237(5) 0.0019(4) 0.7511(3) 0.0464(13) Uani 1 1 d . . . . .
H01W H 0.514134 -0.049723 0.778482 0.056 Uiso 1 1 calc R . . . .
C01X C 0.8648(5) 0.0793(3) 1.0205(3) 0.0427(12) Uani 1 1 d . . . . .
H01X H 0.938844 0.112019 1.032481 0.051 Uiso 1 1 calc R . . . .
C01Y C 0.5523(4) 0.2493(4) 1.0288(3) 0.0377(11) Uani 1 1 d . . . . .
H01Y H 0.577511 0.209661 1.062911 0.045 Uiso 1 1 calc R . . . .
C01Z C 0.3640(4) 0.3920(4) 0.6762(3) 0.0385(11) Uani 1 1 d . . . . .
H01Z H 0.297843 0.367742 0.643611 0.046 Uiso 1 1 calc R . . . .
C020 C 0.3990(4) 0.4884(4) 0.6888(3) 0.0407(11) Uani 1 1 d . . . . .
H020 H 0.357419 0.529852 0.664793 0.049 Uiso 1 1 calc R . . . .
C021 C 0.6494(5) -0.0165(4) 0.9860(4) 0.0535(15) Uani 1 1 d . . . . .
H021 H 0.575393 -0.049167 0.974006 0.064 Uiso 1 1 calc R . . . .
C022 C 0.7258(5) -0.0115(4) 0.9267(3) 0.0394(11) Uani 1 1 d . . . . .
H022 H 0.704351 -0.041594 0.874447 0.047 Uiso 1 1 calc R . . . .
C023 C 0.1754(5) 0.3088(3) 0.3017(3) 0.0392(11) Uani 1 1 d . . . . .
C024 C 0.4701(4) 0.3102(4) 1.0532(3) 0.0411(11) Uani 1 1 d . . . . .
H024 H 0.440166 0.312980 1.103951 0.049 Uiso 1 1 calc R . . . .
C025 C 1.0891(4) -0.0430(3) 0.5698(3) 0.0402(11) Uani 1 1 d . . . . .
H025 H 1.084871 -0.062454 0.514363 0.048 Uiso 1 1 calc R . . . .
C026 C 0.5282(4) 0.0613(4) 0.6296(3) 0.0387(11) Uani 1 1 d . . . . .
H026 H 0.520405 0.050598 0.573817 0.046 Uiso 1 1 calc R . . . .
C027 C 0.7875(6) 0.0736(4) 1.0802(3) 0.0563(16) Uani 1 1 d . . . . .
H027 H 0.808828 0.102475 1.132815 0.068 Uiso 1 1 calc R . . . .
C028 C 0.6799(6) 0.0257(4) 1.0622(4) 0.0586(17) Uani 1 1 d . . . . .
H028 H 0.627055 0.021835 1.102441 0.070 Uiso 1 1 calc R . . . .
C13 C 0.4496(5) 0.3589(5) 0.4461(4) 0.0572(15) Uani 1 1 d . . . . .
H13A H 0.430433 0.307047 0.401996 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.428535 0.417711 0.431632 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.407605 0.345802 0.491971 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.7960(7) 0.2358(5) 0.2988(3) 0.0660(17) Uani 1 1 d . . . . .
H15A H 0.754429 0.182516 0.263357 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.876435 0.224857 0.304040 0.099 Uiso 1 1 calc GR . . . .
H15C H 0.790466 0.293737 0.277306 0.099 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
P2 Ir1 P1 175.20(3) . . ?
C4 Ir1 P2 87.32(13) . . ?
C4 Ir1 P1 87.91(13) . . ?
C7 Ir1 P2 87.43(12) . . ?
C7 Ir1 P1 92.27(12) . . ?
C7 Ir1 C4 79.97(19) . . ?
C1 Ir1 P2 88.83(12) . . ?
C1 Ir1 P1 89.65(12) . . ?
C1 Ir1 C4 77.98(18) . . ?
C1 Ir1 C7 157.78(19) . . ?
C8 Ir1 P2 94.14(15) . . ?
C8 Ir1 P1 90.63(15) . . ?
C8 Ir1 C4 178.48(15) . . ?
C8 Ir1 C7 100.5(2) . . ?
C8 Ir1 C1 101.61(19) . . ?
C00O P2 Ir1 113.20(14) . . ?
C00O P2 C00U 108.4(2) . . ?
C00O P2 C015 102.5(2) . . ?
C00U P2 Ir1 113.31(15) . . ?
C00U P2 C015 101.1(2) . . ?
C015 P2 Ir1 117.04(15) . . ?
O007 S003 O00A 114.6(2) . . ?
O007 S003 O00E 114.9(2) . . ?
O007 S003 C023 103.2(2) . . ?
O00A S003 C023 103.1(2) . . ?
O00E S003 O00A 115.5(2) . . ?
O00E S003 C023 103.0(2) . . ?
C00R P1 Ir1 113.51(15) . . ?
C014 P1 Ir1 114.49(15) . . ?
C014 P1 C00R 105.2(2) . . ?
C014 P1 C01H 103.6(2) . . ?
C01H P1 Ir1 112.65(15) . . ?
C01H P1 C00R 106.4(2) . . ?
C12 O3 C13 115.6(4) . . ?
C14 O5 C15 115.5(4) . . ?
C2 N1 C16 120.3(4) . . ?
C2 N1 C17 119.7(4) . . ?
C17 N1 C16 117.8(4) . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 C9 131.9(4) . . ?
C6 C5 C9 111.2(4) . . ?
C5 C4 Ir1 112.5(3) . . ?
C3 C4 Ir1 115.9(3) . . ?
C3 C4 C5 131.6(4) . . ?
C5 C6 C10 110.3(4) . . ?
C7 C6 C5 117.5(4) . . ?
C7 C6 C10 132.2(4) . . ?
C4 C3 C2 115.6(4) . . ?
C6 C7 Ir1 113.1(3) . . ?
C2 C1 Ir1 116.0(3) . . ?
O1 C8 Ir1 179.8(5) . . ?
C00T C00O P2 122.3(3) . . ?
C00Y C00O P2 118.9(3) . . ?
C00Y C00O C00T 118.7(4) . . ?
N1 C2 C3 122.4(4) . . ?
N1 C2 C1 123.2(4) . . ?
C1 C2 C3 114.3(4) . . ?
C6 C10 C11 103.9(3) . . ?
C016 C00R P1 118.5(4) . . ?
C01F C00R P1 122.7(4) . . ?
C01F C00R C016 118.5(4) . . ?
C01K C00S C00U 120.0(4) . . ?
C01L C00T C00O 120.8(4) . . ?
C00S C00U P2 125.1(4) . . ?
C00S C00U C00W 118.7(4) . . ?
C00W C00U P2 116.0(4) . . ?
C01B C00V C01L 120.4(4) . . ?
C01D C00W C00U 120.8(5) . . ?
C015 C00X C013 119.9(4) . . ?
C00O C00Y C01B 120.6(4) . . ?
N1 C16 C01S 114.4(4) . . ?
N1 C17 C012 114.6(4) . . ?
C012 C011 C025 120.4(5) . . ?
C011 C012 C17 119.9(4) . . ?
C01N C012 C17 121.0(4) . . ?
C01N C012 C011 119.1(5) . . ?
C01J C013 C00X 120.4(5) . . ?
C018 C014 P1 118.3(3) . . ?
C01A C014 P1 123.0(4) . . ?
C01A C014 C018 118.7(4) . . ?
C00X C015 P2 123.1(3) . . ?
C00X C015 C01P 119.8(4) . . ?
C01P C015 P2 117.1(3) . . ?
C026 C016 C00R 121.1(5) . . ?
O4 C14 O5 124.3(4) . . ?
O4 C14 C11 125.6(4) . . ?
O5 C14 C11 110.1(4) . . ?
C01V C018 C014 120.7(4) . . ?
C01R C019 C01N 120.0(5) . . ?
C01Z C01A C014 120.4(5) . . ?
C00V C01B C00Y 119.6(5) . . ?
C10 C11 C9 104.9(3) . . ?
C14 C11 C10 112.7(4) . . ?
C14 C11 C9 109.8(4) . . ?
C14 C11 C12 108.2(4) . . ?
C12 C11 C10 110.9(4) . . ?
C12 C11 C9 110.3(4) . . ?
C00W C01D C01Q 120.3(4) . . ?
C01J C01E C01P 119.6(4) . . ?
C00R C01F C01W 120.5(5) . . ?
C5 C9 C11 103.3(3) . . ?
C01I C01H P1 121.0(4) . . ?
C01I C01H C01T 118.2(4) . . ?
C01T C01H P1 120.8(4) . . ?
C01Y C01I C01H 121.0(5) . . ?
C013 C01J C01E 120.2(4) . . ?
C00S C01K C01Q 120.9(5) . . ?
C00T C01L C00V 119.9(4) . . ?
C01T C01M C024 120.3(5) . . ?
C012 C01N C019 120.3(5) . . ?
C026 C01O C01W 120.4(5) . . ?
C01E C01P C015 120.1(4) . . ?
C01K C01Q C01D 119.1(4) . . ?
C025 C01R C019 119.4(5) . . ?
C01X C01S C16 118.5(4) . . ?
C022 C01S C16 121.7(4) . . ?
C022 C01S C01X 119.7(5) . . ?
C01M C01T C01H 121.0(5) . . ?
O3 C12 C11 109.3(4) . . ?
O2 C12 O3 124.3(4) . . ?
O2 C12 C11 126.3(4) . . ?
C018 C01V C020 120.4(5) . . ?
C01O C01W C01F 119.8(5) . . ?
C01S C01X C027 119.9(5) . . ?
C01I C01Y C024 120.3(5) . . ?
C01A C01Z C020 120.5(5) . . ?
C01V C020 C01Z 119.2(5) . . ?
C028 C021 C022 120.5(6) . . ?
C01S C022 C021 120.1(5) . . ?
F005 C023 S003 111.7(4) . . ?
F005 C023 F006 106.0(4) . . ?
F006 C023 S003 111.0(3) . . ?
F00F C023 S003 111.9(4) . . ?
F00F C023 F005 107.3(4) . . ?
F00F C023 F006 108.7(4) . . ?
C01M C024 C01Y 119.1(5) . . ?
C01R C025 C011 120.8(5) . . ?
C01O C026 C016 119.7(5) . . ?
C028 C027 C01X 119.6(6) . . ?
C021 C028 C027 120.1(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
Ir1 P2 2.3619(11) . ?
Ir1 P1 2.3772(11) . ?
Ir1 C4 2.075(4) . ?
Ir1 C7 2.065(5) . ?
Ir1 C1 2.048(4) . ?
Ir1 C8 1.975(5) . ?
P2 C00O 1.821(4) . ?
P2 C00U 1.827(5) . ?
P2 C015 1.832(4) . ?
S003 O007 1.434(4) . ?
S003 O00A 1.439(4) . ?
S003 O00E 1.435(4) . ?
S003 C023 1.830(5) . ?
P1 C00R 1.834(5) . ?
P1 C014 1.824(5) . ?
P1 C01H 1.825(5) . ?
F005 C023 1.325(6) . ?
F006 C023 1.347(7) . ?
O1 C8 1.097(6) . ?
O3 C12 1.338(6) . ?
O3 C13 1.456(7) . ?
O4 C14 1.192(6) . ?
O5 C14 1.331(6) . ?
O5 C15 1.446(7) . ?
O2 C12 1.199(6) . ?
F00F C023 1.320(6) . ?
N1 C2 1.374(6) . ?
N1 C16 1.467(6) . ?
N1 C17 1.463(6) . ?
C5 C4 1.392(7) . ?
C5 C6 1.398(6) . ?
C5 C9 1.509(6) . ?
C4 C3 1.375(7) . ?
C6 C7 1.377(7) . ?
C6 C10 1.509(6) . ?
C3 C2 1.415(6) . ?
C1 C2 1.411(6) . ?
C00O C00T 1.395(7) . ?
C00O C00Y 1.394(7) . ?
C10 C11 1.553(6) . ?
C00R C016 1.400(7) . ?
C00R C01F 1.389(7) . ?
C00S C00U 1.392(7) . ?
C00S C01K 1.386(7) . ?
C00T C01L 1.379(7) . ?
C00U C00W 1.399(7) . ?
C00V C01B 1.378(8) . ?
C00V C01L 1.390(7) . ?
C00W C01D 1.379(7) . ?
C00X C013 1.389(7) . ?
C00X C015 1.377(7) . ?
C00Y C01B 1.395(7) . ?
C16 C01S 1.519(7) . ?
C17 C012 1.531(7) . ?
C011 C012 1.389(7) . ?
C011 C025 1.389(7) . ?
C012 C01N 1.385(7) . ?
C013 C01J 1.380(7) . ?
C014 C018 1.404(7) . ?
C014 C01A 1.391(7) . ?
C015 C01P 1.395(7) . ?
C016 C026 1.388(7) . ?
C14 C11 1.523(7) . ?
C018 C01V 1.378(7) . ?
C019 C01N 1.401(7) . ?
C019 C01R 1.390(8) . ?
C01A C01Z 1.384(7) . ?
C11 C9 1.558(6) . ?
C11 C12 1.529(7) . ?
C01D C01Q 1.387(8) . ?
C01E C01J 1.380(7) . ?
C01E C01P 1.390(7) . ?
C01F C01W 1.400(8) . ?
C01H C01I 1.390(7) . ?
C01H C01T 1.403(7) . ?
C01I C01Y 1.383(7) . ?
C01K C01Q 1.387(7) . ?
C01M C01T 1.382(7) . ?
C01M C024 1.389(8) . ?
C01O C01W 1.384(8) . ?
C01O C026 1.381(8) . ?
C01R C025 1.373(8) . ?
C01S C01X 1.394(7) . ?
C01S C022 1.380(8) . ?
C01V C020 1.386(7) . ?
C01X C027 1.401(8) . ?
C01Y C024 1.397(8) . ?
C01Z C020 1.395(8) . ?
C021 C022 1.388(8) . ?
C021 C028 1.376(10) . ?
C027 C028 1.385(10) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.313 0.123 0.478 44.1 0.0 ?
2 0.435 0.757 0.756 25.1 1.0 ?
3 0.565 0.243 0.244 25.1 2.1 ?
4 0.687 0.877 0.522 44.1 0.0 ?
