#------------------------------------------------------------------------------
#$Date: 2016-02-15 14:49:24 +0200 (Mon, 15 Feb 2016) $
#$Revision: 176445 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/64/4086402.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_4086402
loop_
_publ_author_name
'Grajeda, Javier'
'Kita, Matthew R.'
'Gregor, Lauren C.'
'White, Peter S.'
'Miller, Alexander J. M.'
_publ_contact_author_name
;
;
_publ_section_title
;
 Diverse Cation-Promoted Reactivity of Iridium Carbonyl Pincer-Crown Ether
 Complexes
;
_journal_name_full               Organometallics
_journal_page_first              306
_journal_page_last               316
_journal_paper_doi               10.1021/acs.organomet.5b00786
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C24 H39 Ir N O6 P'
_chemical_formula_sum            'C24 H39 Ir N O6 P'
_chemical_formula_weight         660.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                96.312(2)
_cell_angle_beta                 98.081(2)
_cell_angle_gamma                101.330(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8015(3)
_cell_length_b                   13.5970(4)
_cell_length_c                   17.1601(5)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      2.63
_cell_volume                     2646.15(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0621
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_laue_measured_fraction_full 0.965
_diffrn_reflns_laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29168
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.636
_diffrn_reflns_theta_max         66.636
_diffrn_reflns_theta_min         2.627
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.651
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3352
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.3352.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.069
_refine_diff_density_max         3.165
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+3.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                6967
_reflns_number_total             9023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00786_si_002.cif
_cod_data_source_block           x1506013
_cod_depositor_comments
;Separating journal page numbers, which were accidentally combined
 together.
;
_cod_original_cell_volume        2646.16(13)
_cod_database_code               4086402
_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   0.527
_shelx_estimated_absorpt_t_min   0.313
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C45(H45), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B),
  C63(H63A,H63B), C64(H64A,H64B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,
 H69B), C70(H70A,H70B), C72(H72A,H72B), C73(H73A,H73B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C53(H53), C54(H54), C55(H55)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_shelx_shelxl_version_number     2014/7
_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 0.28512(3) 0.51732(2) 0.74420(2) 0.02432(11) Uani 1 1 d . . . . .
P1 P 0.46521(17) 0.54126(14) 0.72080(12) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.3234(8) 0.5433(6) 0.8568(5) 0.0337(19) Uani 1 1 d . . . . .
O1 O 0.3547(6) 0.5579(6) 0.9235(4) 0.0509(18) Uani 1 1 d . . . . .
C3 C 0.5583(7) 0.6675(6) 0.7475(5) 0.0297(17) Uani 1 1 d . . . . .
H5 H 0.6254 0.6698 0.7176 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4940(8) 0.7480(6) 0.7219(6) 0.037(2) Uani 1 1 d . . . . .
H6A H 0.4651 0.7331 0.6645 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.5477 0.8146 0.7341 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.4277 0.7483 0.7504 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.6100(9) 0.6887(7) 0.8364(5) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.5466 0.6879 0.8677 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.6637 0.7553 0.8482 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.6529 0.6364 0.8500 0.058 Uiso 1 1 calc GR . . . .
C6 C 0.5601(7) 0.4541(6) 0.7506(5) 0.0290(17) Uani 1 1 d . . . . .
H8 H 0.5805 0.4671 0.8099 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6754(8) 0.4701(7) 0.7182(5) 0.0352(19) Uani 1 1 d . . . . .
H9A H 0.6590 0.4582 0.6599 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.7217 0.4227 0.7376 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.7195 0.5398 0.7363 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.4912(8) 0.3450(6) 0.7283(6) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.4175 0.3376 0.7494 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.5376 0.2994 0.7509 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.4743 0.3278 0.6703 0.062 Uiso 1 1 calc GR . . . .
O2 O 0.4588(5) 0.5272(4) 0.6227(3) 0.0300(12) Uani 1 1 d . . . . .
C9 C 0.3456(7) 0.4930(6) 0.5802(5) 0.0269(16) Uani 1 1 d . . . . .
C10 C 0.3264(7) 0.4678(6) 0.4982(5) 0.0257(16) Uani 1 1 d . . . . .
H13 H 0.3893 0.4762 0.4688 0.031 Uiso 1 1 calc R . . . .
C11 C 0.2102(8) 0.4293(6) 0.4604(5) 0.0286(17) Uani 1 1 d . . . . .
H14 H 0.1944 0.4115 0.4043 0.034 Uiso 1 1 calc R . . . .
C12 C 0.1178(7) 0.4163(6) 0.5025(5) 0.0292(17) Uani 1 1 d . . . . .
H15 H 0.0399 0.3899 0.4754 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1401(7) 0.4427(6) 0.5856(5) 0.0279(17) Uani 1 1 d . . . . .
C8 C 0.2565(7) 0.4828(6) 0.6247(4) 0.0242(16) Uani 1 1 d . . . . .
C0aa C 0.0506(7) 0.4252(6) 0.6392(5) 0.0264(16) Uani 1 1 d . . . . .
H18A H 0.0362 0.3536 0.6485 0.032 Uiso 1 1 calc R . . . .
H18B H -0.0242 0.4388 0.6134 0.032 Uiso 1 1 calc R . . . .
N1 N 0.0925(6) 0.4936(5) 0.7175(4) 0.0278(14) Uani 1 1 d . . . . .
C14 C 0.0597(7) 0.5935(6) 0.7071(5) 0.0301(17) Uani 1 1 d . . . . .
H20A H -0.0267 0.5832 0.7011 0.036 Uiso 1 1 calc R . . . .
H20B H 0.0825 0.6137 0.6569 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1129(8) 0.6804(6) 0.7730(5) 0.0319(18) Uani 1 1 d . . . . .
H21A H 0.1993 0.6900 0.7804 0.038 Uiso 1 1 calc R . . . .
H21B H 0.0926 0.7431 0.7563 0.038 Uiso 1 1 calc R . . . .
O3 O 0.0756(5) 0.6669(4) 0.8476(3) 0.0308(12) Uani 1 1 d . . . . .
C16 C -0.0298(8) 0.7000(6) 0.8551(6) 0.0340(19) Uani 1 1 d . . . . .
H23A H -0.0868 0.6774 0.8052 0.041 Uiso 1 1 calc R . . . .
H23B H -0.0137 0.7750 0.8656 0.041 Uiso 1 1 calc R . . . .
C17 C -0.0788(8) 0.6560(6) 0.9223(5) 0.0344(19) Uani 1 1 d . . . . .
H24A H -0.0157 0.6623 0.9683 0.041 Uiso 1 1 calc R . . . .
H24B H -0.1384 0.6921 0.9390 0.041 Uiso 1 1 calc R . . . .
O4 O -0.1308(6) 0.5517(4) 0.8947(4) 0.0372(14) Uani 1 1 d . . . . .
C18 C -0.1660(8) 0.4975(6) 0.9578(6) 0.0356(19) Uani 1 1 d . . . . .
H26A H -0.2243 0.5279 0.9826 0.043 Uiso 1 1 calc R . . . .
H26B H -0.0974 0.5009 0.9992 0.043 Uiso 1 1 calc R . . . .
C19 C -0.2191(8) 0.3885(6) 0.9223(6) 0.0359(19) Uani 1 1 d . . . . .
H27A H -0.2493 0.3501 0.9636 0.043 Uiso 1 1 calc R . . . .
H27B H -0.2853 0.3857 0.8792 0.043 Uiso 1 1 calc R . . . .
O5 O -0.1309(5) 0.3441(4) 0.8913(4) 0.0329(13) Uani 1 1 d . . . . .
C20 C -0.1799(8) 0.2487(6) 0.8424(6) 0.038(2) Uani 1 1 d . . . . .
H29A H -0.2350 0.2582 0.7962 0.045 Uiso 1 1 calc R . . . .
H29B H -0.2238 0.2016 0.8733 0.045 Uiso 1 1 calc R . . . .
C21 C -0.0829(8) 0.2042(6) 0.8139(6) 0.0360(19) Uani 1 1 d . . . . .
H30A H -0.0248 0.2009 0.8606 0.043 Uiso 1 1 calc R . . . .
H30B H -0.1164 0.1340 0.7874 0.043 Uiso 1 1 calc R . . . .
O6 O -0.0241(6) 0.2599(4) 0.7601(4) 0.0357(14) Uani 1 1 d . . . . .
C22 C 0.0610(7) 0.3482(6) 0.7971(5) 0.0282(17) Uani 1 1 d . . . . .
H32A H 0.1368 0.3445 0.7799 0.034 Uiso 1 1 calc R . . . .
H32B H 0.0717 0.3484 0.8554 0.034 Uiso 1 1 calc R . . . .
C23 C 0.0295(7) 0.4475(6) 0.7788(5) 0.0298(17) Uani 1 1 d . . . . .
H33A H -0.0560 0.4352 0.7600 0.036 Uiso 1 1 calc R . . . .
H33B H 0.0481 0.4963 0.8284 0.036 Uiso 1 1 calc R . . . .
Ir2 Ir 0.24272(3) 0.02131(2) 0.77123(2) 0.02530(11) Uani 1 1 d . . . . .
P2 P 0.26772(18) 0.05111(15) 0.90077(12) 0.0264(4) Uani 1 1 d . . . . .
C24 C 0.4033(8) 0.0512(7) 0.7605(5) 0.0329(18) Uani 1 1 d . . . . .
O7 O 0.5001(6) 0.0662(6) 0.7593(4) 0.0510(18) Uani 1 1 d . . . . .
C26 C 0.3363(7) -0.0309(6) 0.9606(5) 0.0309(18) Uani 1 1 d . . . . .
H45 H 0.4188 -0.0239 0.9506 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2726(9) -0.1408(7) 0.9315(6) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.1911 -0.1500 0.9403 0.068 Uiso 1 1 calc GR . . . .
H46B H 0.3117 -0.1861 0.9609 0.068 Uiso 1 1 calc GR . . . .
H46C H 0.2741 -0.1569 0.8746 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.3410(8) -0.0066(7) 1.0503(5) 0.0348(19) Uani 1 1 d . . . . .
H47A H 0.3813 0.0642 1.0684 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.3837 -0.0512 1.0778 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.2611 -0.0171 1.0624 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.3282(7) 0.1809(6) 0.9518(5) 0.0310(17) Uani 1 1 d . . . . .
H48 H 0.3142 0.1838 1.0081 0.037 Uiso 1 1 calc R . . . .
C28 C 0.4608(8) 0.2093(6) 0.9524(6) 0.038(2) Uani 1 1 d . . . . .
H49A H 0.4987 0.1606 0.9783 0.058 Uiso 1 1 calc GR . . . .
H49B H 0.4925 0.2775 0.9816 0.058 Uiso 1 1 calc GR . . . .
H49C H 0.4759 0.2079 0.8976 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.2649(9) 0.2532(7) 0.9119(6) 0.040(2) Uani 1 1 d . . . . .
H50A H 0.2762 0.2501 0.8562 0.060 Uiso 1 1 calc GR . . . .
H50B H 0.2965 0.3223 0.9394 0.060 Uiso 1 1 calc GR . . . .
H50C H 0.1811 0.2341 0.9141 0.060 Uiso 1 1 calc GR . . . .
O8 O 0.1352(5) 0.0321(4) 0.9273(3) 0.0306(12) Uani 1 1 d . . . . .
C32 C 0.0444(7) -0.0069(5) 0.8640(5) 0.0251(16) Uani 1 1 d . . . . .
C33 C -0.0690(7) -0.0342(5) 0.8768(5) 0.0275(17) Uani 1 1 d . . . . .
H53 H -0.0875 -0.0265 0.9290 0.033 Uiso 1 1 calc R . . . .
C34 C -0.1569(7) -0.0737(6) 0.8106(5) 0.0310(18) Uani 1 1 d . . . . .
H54 H -0.2364 -0.0911 0.8177 0.037 Uiso 1 1 calc R . . . .
C35 C -0.1290(8) -0.0874(6) 0.7350(5) 0.0326(18) Uani 1 1 d . . . . .
H55 H -0.1896 -0.1142 0.6909 0.039 Uiso 1 1 calc R . . . .
C36 C -0.0125(7) -0.0624(5) 0.7227(5) 0.0267(16) Uani 1 1 d . . . . .
C31 C 0.0754(7) -0.0177(5) 0.7887(5) 0.0265(16) Uani 1 1 d . . . . .
C37 C 0.0320(7) -0.0814(6) 0.6474(5) 0.0304(17) Uani 1 1 d . . . . .
H58A H -0.0264 -0.0733 0.6025 0.037 Uiso 1 1 calc R . . . .
H58B H 0.0428 -0.1520 0.6397 0.037 Uiso 1 1 calc R . . . .
N2 N 0.1464(6) -0.0098(5) 0.6473(4) 0.0298(15) Uani 1 1 d . . . . .
C47 C 0.1205(8) 0.0863(6) 0.6234(5) 0.0328(18) Uani 1 1 d . . . . .
H60A H 0.0569 0.1029 0.6510 0.039 Uiso 1 1 calc R . . . .
H60B H 0.0900 0.0743 0.5657 0.039 Uiso 1 1 calc R . . . .
C46 C 0.2201(8) 0.1772(6) 0.6398(5) 0.0344(19) Uani 1 1 d . . . . .
H61A H 0.1897 0.2372 0.6263 0.041 Uiso 1 1 calc R . . . .
H61B H 0.2519 0.1896 0.6974 0.041 Uiso 1 1 calc R . . . .
O12 O 0.3124(5) 0.1674(4) 0.5970(3) 0.0325(13) Uani 1 1 d . . . . .
C45 C 0.3010(9) 0.2065(7) 0.5230(5) 0.037(2) Uani 1 1 d . . . . .
H63A H 0.3285 0.2811 0.5322 0.045 Uiso 1 1 calc R . . . .
H63B H 0.2178 0.1901 0.4973 0.045 Uiso 1 1 calc R . . . .
C44 C 0.3736(9) 0.1594(6) 0.4704(6) 0.039(2) Uani 1 1 d . . . . .
H64A H 0.3811 0.1955 0.4237 0.046 Uiso 1 1 calc R . . . .
H64B H 0.4530 0.1636 0.5001 0.046 Uiso 1 1 calc R . . . .
O11 O 0.3154(6) 0.0562(4) 0.4455(4) 0.0349(13) Uani 1 1 d . . . . .
C43 C 0.3769(9) 0.0001(6) 0.3990(5) 0.038(2) Uani 1 1 d . . . . .
H66A H 0.4561 0.0030 0.4286 0.046 Uiso 1 1 calc R . . . .
H66B H 0.3857 0.0292 0.3492 0.046 Uiso 1 1 calc R . . . .
C42 C 0.3100(10) -0.1076(7) 0.3800(5) 0.041(2) Uani 1 1 d . . . . .
H67A H 0.2281 -0.1098 0.3559 0.049 Uiso 1 1 calc R . . . .
H67B H 0.3459 -0.1456 0.3412 0.049 Uiso 1 1 calc R . . . .
O10 O 0.3114(5) -0.1532(4) 0.4510(4) 0.0336(13) Uani 1 1 d . . . . .
C41 C 0.2310(8) -0.2480(6) 0.4390(5) 0.036(2) Uani 1 1 d . . . . .
H69A H 0.2518 -0.2948 0.3975 0.043 Uiso 1 1 calc R . . . .
H69B H 0.1509 -0.2389 0.4206 0.043 Uiso 1 1 calc R . . . .
C40 C 0.2346(8) -0.2925(6) 0.5157(5) 0.0341(19) Uani 1 1 d . . . . .
H70A H 0.1943 -0.3649 0.5039 0.041 Uiso 1 1 calc R . . . .
H70B H 0.3174 -0.2893 0.5383 0.041 Uiso 1 1 calc R . . . .
O9 O 0.1819(5) -0.2435(4) 0.5738(4) 0.0342(13) Uani 1 1 d . . . . .
C39 C 0.2535(8) -0.1484(6) 0.6153(5) 0.0333(19) Uani 1 1 d . . . . .
H72A H 0.3352 -0.1443 0.6063 0.040 Uiso 1 1 calc R . . . .
H72B H 0.2532 -0.1473 0.6731 0.040 Uiso 1 1 calc R . . . .
C38 C 0.2128(8) -0.0563(6) 0.5896(5) 0.0329(18) Uani 1 1 d . . . . .
H73A H 0.2819 -0.0048 0.5836 0.040 Uiso 1 1 calc R . . . .
H73B H 0.1618 -0.0761 0.5369 0.040 Uiso 1 1 calc R . . . .
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'
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'
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
P1 Ir1 N1 157.63(19) . .
C1 Ir1 P1 96.7(3) . .
C1 Ir1 C8 174.7(3) . .
C1 Ir1 N1 105.3(3) . .
C8 Ir1 P1 79.3(2) . .
C8 Ir1 N1 78.9(3) . .
C3 P1 Ir1 118.6(3) . .
C3 P1 C6 105.2(4) . .
C6 P1 Ir1 120.5(3) . .
O2 P1 Ir1 107.4(2) . .
O2 P1 C3 100.0(3) . .
O2 P1 C6 101.9(3) . .
O1 C1 Ir1 174.8(8) . .
P1 C3 H5 107.2 . .
C2 C3 P1 111.4(6) . .
C2 C3 H5 107.2 . .
C2 C3 C4 112.1(7) . .
C4 C3 P1 111.4(6) . .
C4 C3 H5 107.2 . .
C3 C2 H6A 109.5 . .
C3 C2 H6B 109.5 . .
C3 C2 H6C 109.5 . .
H6A C2 H6B 109.5 . .
H6A C2 H6C 109.5 . .
H6B C2 H6C 109.5 . .
C3 C4 H7A 109.5 . .
C3 C4 H7B 109.5 . .
C3 C4 H7C 109.5 . .
H7A C4 H7B 109.5 . .
H7A C4 H7C 109.5 . .
H7B C4 H7C 109.5 . .
P1 C6 H8 107.0 . .
C5 C6 P1 114.2(6) . .
C5 C6 H8 107.0 . .
C7 C6 P1 109.5(6) . .
C7 C6 H8 107.0 . .
C7 C6 C5 111.6(7) . .
C6 C5 H9A 109.5 . .
C6 C5 H9B 109.5 . .
C6 C5 H9C 109.5 . .
H9A C5 H9B 109.5 . .
H9A C5 H9C 109.5 . .
H9B C5 H9C 109.5 . .
C6 C7 H10A 109.5 . .
C6 C7 H10B 109.5 . .
C6 C7 H10C 109.5 . .
H10A C7 H10B 109.5 . .
H10A C7 H10C 109.5 . .
H10B C7 H10C 109.5 . .
C9 O2 P1 113.8(5) . .
C10 C9 O2 120.8(7) . .
C8 C9 O2 116.1(7) . .
C8 C9 C10 123.1(7) . .
C9 C10 H13 121.4 . .
C9 C10 C11 117.2(7) . .
C11 C10 H13 121.4 . .
C10 C11 H14 119.0 . .
C12 C11 C10 122.0(7) . .
C12 C11 H14 119.0 . .
C11 C12 H15 120.3 . .
C11 C12 C13 119.5(8) . .
C13 C12 H15 120.3 . .
C12 C13 C8 119.4(7) . .
C12 C13 C0aa 125.2(7) . .
C8 C13 C0aa 115.2(7) . .
C9 C8 Ir1 122.9(6) . .
C9 C8 C13 118.9(7) . .
C13 C8 Ir1 118.2(6) . .
C13 C0aa H18A 109.6 . .
C13 C0aa H18B 109.6 . .
C13 C0aa N1 110.4(6) . .
H18A C0aa H18B 108.1 . .
N1 C0aa H18A 109.6 . .
N1 C0aa H18B 109.6 . .
C0aa N1 Ir1 108.2(5) . .
C14 N1 Ir1 109.1(5) . .
C14 N1 C0aa 107.3(6) . .
C23 N1 Ir1 114.7(5) . .
C23 N1 C0aa 108.4(6) . .
C23 N1 C14 108.9(6) . .
N1 C14 H20A 108.2 . .
N1 C14 H20B 108.2 . .
N1 C14 C15 116.5(7) . .
H20A C14 H20B 107.3 . .
C15 C14 H20A 108.2 . .
C15 C14 H20B 108.2 . .
C14 C15 H21A 108.7 . .
C14 C15 H21B 108.7 . .
H21A C15 H21B 107.6 . .
O3 C15 C14 114.4(7) . .
O3 C15 H21A 108.7 . .
O3 C15 H21B 108.7 . .
C16 O3 C15 113.0(7) . .
O3 C16 H23A 110.0 . .
O3 C16 H23B 110.0 . .
O3 C16 C17 108.3(7) . .
H23A C16 H23B 108.4 . .
C17 C16 H23A 110.0 . .
C17 C16 H23B 110.0 . .
C16 C17 H24A 110.2 . .
C16 C17 H24B 110.2 . .
H24A C17 H24B 108.5 . .
O4 C17 C16 107.3(7) . .
O4 C17 H24A 110.2 . .
O4 C17 H24B 110.2 . .
C17 O4 C18 112.3(6) . .
O4 C18 H26A 110.1 . .
O4 C18 H26B 110.1 . .
O4 C18 C19 107.9(7) . .
H26A C18 H26B 108.4 . .
C19 C18 H26A 110.1 . .
C19 C18 H26B 110.1 . .
C18 C19 H27A 109.9 . .
C18 C19 H27B 109.9 . .
H27A C19 H27B 108.3 . .
O5 C19 C18 109.1(7) . .
O5 C19 H27A 109.9 . .
O5 C19 H27B 109.9 . .
C20 O5 C19 112.1(6) . .
O5 C20 H29A 109.7 . .
O5 C20 H29B 109.7 . .
O5 C20 C21 109.7(7) . .
H29A C20 H29B 108.2 . .
C21 C20 H29A 109.7 . .
C21 C20 H29B 109.7 . .
C20 C21 H30A 108.7 . .
C20 C21 H30B 108.7 . .
H30A C21 H30B 107.6 . .
O6 C21 C20 114.0(7) . .
O6 C21 H30A 108.7 . .
O6 C21 H30B 108.7 . .
C22 O6 C21 114.5(6) . .
O6 C22 H32A 108.7 . .
O6 C22 H32B 108.7 . .
O6 C22 C23 114.3(7) . .
H32A C22 H32B 107.6 . .
C23 C22 H32A 108.7 . .
C23 C22 H32B 108.7 . .
N1 C23 C22 113.5(7) . .
N1 C23 H33A 108.9 . .
N1 C23 H33B 108.9 . .
C22 C23 H33A 108.9 . .
C22 C23 H33B 108.9 . .
H33A C23 H33B 107.7 . .
P2 Ir2 N2 157.57(19) . .
C24 Ir2 P2 97.5(3) . .
C24 Ir2 C31 175.5(3) . .
C24 Ir2 N2 104.6(3) . .
C31 Ir2 P2 79.8(3) . .
C31 Ir2 N2 78.5(3) . .
C26 P2 Ir2 120.2(3) . .
C26 P2 C29 105.7(4) . .
C29 P2 Ir2 119.7(3) . .
O8 P2 Ir2 107.5(2) . .
O8 P2 C26 100.5(3) . .
O8 P2 C29 99.6(3) . .
O7 C24 Ir2 174.8(8) . .
P2 C26 H45 107.6 . .
C25 C26 P2 108.6(6) . .
C25 C26 H45 107.6 . .
C25 C26 C27 110.1(8) . .
C27 C26 P2 115.1(6) . .
C27 C26 H45 107.6 . .
C26 C25 H46A 109.5 . .
C26 C25 H46B 109.5 . .
C26 C25 H46C 109.5 . .
H46A C25 H46B 109.5 . .
H46A C25 H46C 109.5 . .
H46B C25 H46C 109.5 . .
C26 C27 H47A 109.5 . .
C26 C27 H47B 109.5 . .
C26 C27 H47C 109.5 . .
H47A C27 H47B 109.5 . .
H47A C27 H47C 109.5 . .
H47B C27 H47C 109.5 . .
P2 C29 H48 108.5 . .
C28 C29 P2 110.3(6) . .
C28 C29 H48 108.5 . .
C30 C29 P2 109.4(6) . .
C30 C29 H48 108.5 . .
C30 C29 C28 111.7(8) . .
C29 C28 H49A 109.5 . .
C29 C28 H49B 109.5 . .
C29 C28 H49C 109.5 . .
H49A C28 H49B 109.5 . .
H49A C28 H49C 109.5 . .
H49B C28 H49C 109.5 . .
C29 C30 H50A 109.5 . .
C29 C30 H50B 109.5 . .
C29 C30 H50C 109.5 . .
H50A C30 H50B 109.5 . .
H50A C30 H50C 109.5 . .
H50B C30 H50C 109.5 . .
C32 O8 P2 113.5(5) . .
O8 C32 C31 116.6(7) . .
C33 C32 O8 120.6(7) . .
C33 C32 C31 122.8(8) . .
C32 C33 H53 121.0 . .
C32 C33 C34 118.0(7) . .
C34 C33 H53 121.0 . .
C33 C34 H54 119.6 . .
C35 C34 C33 120.8(8) . .
C35 C34 H54 119.6 . .
C34 C35 H55 119.6 . .
C34 C35 C36 120.9(8) . .
C36 C35 H55 119.6 . .
C35 C36 C31 118.4(8) . .
C35 C36 C37 127.1(8) . .
C31 C36 C37 114.4(7) . .
C32 C31 Ir2 122.3(6) . .
C32 C31 C36 119.0(7) . .
C36 C31 Ir2 118.7(6) . .
C36 C37 H58A 109.3 . .
C36 C37 H58B 109.3 . .
C36 C37 N2 111.5(6) . .
H58A C37 H58B 108.0 . .
N2 C37 H58A 109.3 . .
N2 C37 H58B 109.3 . .
C37 N2 Ir2 107.1(5) . .
C37 N2 C38 109.5(6) . .
C47 N2 Ir2 108.8(5) . .
C47 N2 C37 108.1(7) . .
C47 N2 C38 110.5(6) . .
C38 N2 Ir2 112.7(5) . .
N2 C47 H60A 108.1 . .
N2 C47 H60B 108.1 . .
N2 C47 C46 116.9(7) . .
H60A C47 H60B 107.3 . .
C46 C47 H60A 108.1 . .
C46 C47 H60B 108.1 . .
C47 C46 H61A 108.8 . .
C47 C46 H61B 108.8 . .
H61A C46 H61B 107.7 . .
O12 C46 C47 113.8(7) . .
O12 C46 H61A 108.8 . .
O12 C46 H61B 108.8 . .
C46 O12 C45 113.4(7) . .
O12 C45 H63A 110.0 . .
O12 C45 H63B 110.0 . .
O12 C45 C44 108.5(7) . .
H63A C45 H63B 108.4 . .
C44 C45 H63A 110.0 . .
C44 C45 H63B 110.0 . .
C45 C44 H64A 110.2 . .
C45 C44 H64B 110.2 . .
H64A C44 H64B 108.5 . .
O11 C44 C45 107.4(7) . .
O11 C44 H64A 110.2 . .
O11 C44 H64B 110.2 . .
C43 O11 C44 114.0(7) . .
O11 C43 H66A 109.9 . .
O11 C43 H66B 109.9 . .
O11 C43 C42 108.8(7) . .
H66A C43 H66B 108.3 . .
C42 C43 H66A 109.9 . .
C42 C43 H66B 109.9 . .
C43 C42 H67A 109.7 . .
C43 C42 H67B 109.7 . .
H67A C42 H67B 108.2 . .
O10 C42 C43 109.6(7) . .
O10 C42 H67A 109.7 . .
O10 C42 H67B 109.7 . .
C41 O10 C42 111.5(7) . .
O10 C41 H69A 109.8 . .
O10 C41 H69B 109.8 . .
O10 C41 C40 109.6(7) . .
H69A C41 H69B 108.2 . .
C40 C41 H69A 109.8 . .
C40 C41 H69B 109.8 . .
C41 C40 H70A 108.7 . .
C41 C40 H70B 108.7 . .
H70A C40 H70B 107.6 . .
O9 C40 C41 114.4(7) . .
O9 C40 H70A 108.7 . .
O9 C40 H70B 108.7 . .
C40 O9 C39 114.3(6) . .
O9 C39 H72A 108.8 . .
O9 C39 H72B 108.8 . .
O9 C39 C38 113.7(7) . .
H72A C39 H72B 107.7 . .
C38 C39 H72A 108.8 . .
C38 C39 H72B 108.8 . .
N2 C38 C39 113.1(7) . .
N2 C38 H73A 109.0 . .
N2 C38 H73B 109.0 . .
C39 C38 H73A 109.0 . .
C39 C38 H73B 109.0 . .
H73A C38 H73B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 P1 2.187(2) .
Ir1 C1 1.898(9) .
Ir1 C8 2.017(7) .
Ir1 N1 2.206(7) .
P1 C3 1.819(8) .
P1 C6 1.848(8) .
P1 O2 1.663(6) .
C1 O1 1.136(11) .
C3 H5 1.0000 .
C3 C2 1.518(12) .
C3 C4 1.535(12) .
C2 H6A 0.9800 .
C2 H6B 0.9800 .
C2 H6C 0.9800 .
C4 H7A 0.9800 .
C4 H7B 0.9800 .
C4 H7C 0.9800 .
C6 H8 1.0000 .
C6 C5 1.526(12) .
C6 C7 1.524(12) .
C5 H9A 0.9800 .
C5 H9B 0.9800 .
C5 H9C 0.9800 .
C7 H10A 0.9800 .
C7 H10B 0.9800 .
C7 H10C 0.9800 .
O2 C9 1.393(10) .
C9 C10 1.387(11) .
C9 C8 1.378(11) .
C10 H13 0.9500 .
C10 C11 1.403(12) .
C11 H14 0.9500 .
C11 C12 1.384(12) .
C12 H15 0.9500 .
C12 C13 1.406(12) .
C13 C8 1.414(11) .
C13 C0aa 1.497(11) .
C0aa H18A 0.9900 .
C0aa H18B 0.9900 .
C0aa N1 1.507(10) .
N1 C14 1.506(10) .
N1 C23 1.495(10) .
C14 H20A 0.9900 .
C14 H20B 0.9900 .
C14 C15 1.511(12) .
C15 H21A 0.9900 .
C15 H21B 0.9900 .
C15 O3 1.430(10) .
O3 C16 1.420(10) .
C16 H23A 0.9900 .
C16 H23B 0.9900 .
C16 C17 1.492(13) .
C17 H24A 0.9900 .
C17 H24B 0.9900 .
C17 O4 1.428(10) .
O4 C18 1.439(10) .
C18 H26A 0.9900 .
C18 H26B 0.9900 .
C18 C19 1.513(12) .
C19 H27A 0.9900 .
C19 H27B 0.9900 .
C19 O5 1.436(10) .
O5 C20 1.433(10) .
C20 H29A 0.9900 .
C20 H29B 0.9900 .
C20 C21 1.509(13) .
C21 H30A 0.9900 .
C21 H30B 0.9900 .
C21 O6 1.427(11) .
O6 C22 1.426(10) .
C22 H32A 0.9900 .
C22 H32B 0.9900 .
C22 C23 1.521(11) .
C23 H33A 0.9900 .
C23 H33B 0.9900 .
Ir2 P2 2.182(2) .
Ir2 C24 1.898(9) .
Ir2 C31 2.015(8) .
Ir2 N2 2.220(7) .
P2 C26 1.824(9) .
P2 C29 1.838(8) .
P2 O8 1.670(6) .
C24 O7 1.124(11) .
C26 H45 1.0000 .
C26 C25 1.529(12) .
C26 C27 1.530(12) .
C25 H46A 0.9800 .
C25 H46B 0.9800 .
C25 H46C 0.9800 .
C27 H47A 0.9800 .
C27 H47B 0.9800 .
C27 H47C 0.9800 .
C29 H48 1.0000 .
C29 C28 1.536(12) .
C29 C30 1.513(12) .
C28 H49A 0.9800 .
C28 H49B 0.9800 .
C28 H49C 0.9800 .
C30 H50A 0.9800 .
C30 H50B 0.9800 .
C30 H50C 0.9800 .
O8 C32 1.390(10) .
C32 C33 1.373(12) .
C32 C31 1.391(12) .
C33 H53 0.9500 .
C33 C34 1.404(12) .
C34 H54 0.9500 .
C34 C35 1.385(13) .
C35 H55 0.9500 .
C35 C36 1.402(12) .
C36 C31 1.414(12) .
C36 C37 1.477(12) .
C37 H58A 0.9900 .
C37 H58B 0.9900 .
C37 N2 1.502(11) .
N2 C47 1.486(11) .
N2 C38 1.506(10) .
C47 H60A 0.9900 .
C47 H60B 0.9900 .
C47 C46 1.500(13) .
C46 H61A 0.9900 .
C46 H61B 0.9900 .
C46 O12 1.416(10) .
O12 C45 1.428(10) .
C45 H63A 0.9900 .
C45 H63B 0.9900 .
C45 C44 1.504(13) .
C44 H64A 0.9900 .
C44 H64B 0.9900 .
C44 O11 1.426(10) .
O11 C43 1.412(10) .
C43 H66A 0.9900 .
C43 H66B 0.9900 .
C43 C42 1.497(12) .
C42 H67A 0.9900 .
C42 H67B 0.9900 .
C42 O10 1.426(11) .
O10 C41 1.418(10) .
C41 H69A 0.9900 .
C41 H69B 0.9900 .
C41 C40 1.507(12) .
C40 H70A 0.9900 .
C40 H70B 0.9900 .
C40 O9 1.419(10) .
O9 C39 1.447(10) .
C39 H72A 0.9900 .
C39 H72B 0.9900 .
C39 C38 1.514(12) .
C38 H73A 0.9900 .
C38 H73B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ir1 P1 C3 C2 -45.0(7) . . . .
Ir1 P1 C3 C4 81.0(6) . . . .
Ir1 P1 C6 C5 170.3(5) . . . .
Ir1 P1 C6 C7 44.3(7) . . . .
Ir1 P1 O2 C9 -7.1(5) . . . .
Ir1 N1 C14 C15 -51.8(8) . . . .
Ir1 N1 C23 C22 -54.6(8) . . . .
P1 O2 C9 C10 -173.5(6) . . . .
P1 O2 C9 C8 4.3(8) . . . .
C3 P1 C6 C5 -52.2(7) . . . .
C3 P1 C6 C7 -178.3(6) . . . .
C3 P1 O2 C9 -131.5(5) . . . .
C6 P1 C3 C2 176.5(6) . . . .
C6 P1 C3 C4 -57.4(7) . . . .
C6 P1 O2 C9 120.5(5) . . . .
O2 P1 C3 C2 71.2(6) . . . .
O2 P1 C3 C4 -162.8(6) . . . .
O2 P1 C6 C5 51.7(7) . . . .
O2 P1 C6 C7 -74.3(6) . . . .
O2 C9 C10 C11 177.0(7) . . . .
O2 C9 C8 Ir1 1.2(9) . . . .
O2 C9 C8 C13 -176.3(7) . . . .
C9 C10 C11 C12 -0.1(11) . . . .
C10 C9 C8 Ir1 178.9(6) . . . .
C10 C9 C8 C13 1.5(11) . . . .
C10 C11 C12 C13 0.2(11) . . . .
C11 C12 C13 C8 0.5(11) . . . .
C11 C12 C13 C0aa -174.8(7) . . . .
C12 C13 C8 Ir1 -178.9(6) . . . .
C12 C13 C8 C9 -1.3(11) . . . .
C12 C13 C0aa N1 -159.9(7) . . . .
C13 C0aa N1 Ir1 -32.2(7) . . . .
C13 C0aa N1 C14 85.3(7) . . . .
C13 C0aa N1 C23 -157.2(7) . . . .
C8 C9 C10 C11 -0.7(11) . . . .
C8 C13 C0aa N1 24.6(9) . . . .
C0aa C13 C8 Ir1 -3.1(9) . . . .
C0aa C13 C8 C9 174.5(7) . . . .
C0aa N1 C14 C15 -168.8(7) . . . .
C0aa N1 C23 C22 66.4(9) . . . .
N1 C14 C15 O3 -65.2(9) . . . .
C14 N1 C23 C22 -177.1(7) . . . .
C14 C15 O3 C16 -86.7(8) . . . .
C15 O3 C16 C17 163.7(7) . . . .
O3 C16 C17 O4 -76.0(8) . . . .
C16 C17 O4 C18 171.5(7) . . . .
C17 O4 C18 C19 -179.7(7) . . . .
O4 C18 C19 O5 63.4(9) . . . .
C18 C19 O5 C20 -167.8(7) . . . .
C19 O5 C20 C21 -178.1(7) . . . .
O5 C20 C21 O6 -67.2(10) . . . .
C20 C21 O6 C22 79.4(9) . . . .
C21 O6 C22 C23 -112.9(8) . . . .
O6 C22 C23 N1 -101.6(8) . . . .
C23 N1 C14 C15 74.1(9) . . . .
Ir2 P2 C26 C25 -51.9(7) . . . .
Ir2 P2 C26 C27 -175.9(5) . . . .
Ir2 P2 C29 C28 -75.9(7) . . . .
Ir2 P2 C29 C30 47.4(7) . . . .
Ir2 P2 O8 C32 6.2(5) . . . .
Ir2 N2 C47 C46 48.4(8) . . . .
Ir2 N2 C38 C39 51.8(8) . . . .
P2 O8 C32 C33 174.9(6) . . . .
P2 O8 C32 C31 -4.3(8) . . . .
C26 P2 C29 C28 63.7(7) . . . .
C26 P2 C29 C30 -173.0(6) . . . .
C26 P2 O8 C32 -120.2(5) . . . .
C29 P2 C26 C25 168.7(6) . . . .
C29 P2 C26 C27 44.8(7) . . . .
C29 P2 O8 C32 131.7(5) . . . .
O8 P2 C26 C25 65.6(7) . . . .
O8 P2 C26 C27 -58.4(6) . . . .
O8 P2 C29 C28 167.5(6) . . . .
O8 P2 C29 C30 -69.2(7) . . . .
O8 C32 C33 C34 -179.7(7) . . . .
O8 C32 C31 Ir2 -0.2(9) . . . .
O8 C32 C31 C36 176.5(6) . . . .
C32 C33 C34 C35 1.9(11) . . . .
C33 C32 C31 Ir2 -179.3(6) . . . .
C33 C32 C31 C36 -2.6(11) . . . .
C33 C34 C35 C36 0.0(12) . . . .
C34 C35 C36 C31 -3.2(11) . . . .
C34 C35 C36 C37 173.9(8) . . . .
C35 C36 C31 Ir2 -178.7(6) . . . .
C35 C36 C31 C32 4.5(11) . . . .
C35 C36 C37 N2 156.6(8) . . . .
C36 C37 N2 Ir2 33.6(8) . . . .
C36 C37 N2 C47 -83.5(8) . . . .
C36 C37 N2 C38 156.1(7) . . . .
C31 C32 C33 C34 -0.6(11) . . . .
C31 C36 C37 N2 -26.2(10) . . . .
C37 C36 C31 Ir2 3.8(9) . . . .
C37 C36 C31 C32 -173.0(7) . . . .
C37 N2 C47 C46 164.3(7) . . . .
C37 N2 C38 C39 -67.3(9) . . . .
N2 C47 C46 O12 64.1(10) . . . .
C47 N2 C38 C39 173.8(7) . . . .
C47 C46 O12 C45 92.6(8) . . . .
C46 O12 C45 C44 -159.3(7) . . . .
O12 C45 C44 O11 71.9(9) . . . .
C45 C44 O11 C43 -176.6(8) . . . .
C44 O11 C43 C42 177.3(8) . . . .
O11 C43 C42 O10 -67.4(10) . . . .
C43 C42 O10 C41 168.6(8) . . . .
C42 O10 C41 C40 -179.3(7) . . . .
O10 C41 C40 O9 72.6(10) . . . .
C41 C40 O9 C39 -77.6(9) . . . .
C40 O9 C39 C38 105.4(8) . . . .
O9 C39 C38 N2 102.1(8) . . . .
C38 N2 C47 C46 -75.9(9) . . . .
