#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:57:15 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566983.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_1566983
loop_
_publ_author_name
'Parr, Joseph M.'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Magnesium-stabilised transition metal formyl complexes: structures,
 bonding, and ethenediolate formation.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6592
_journal_page_last               6598
_journal_paper_doi               10.1039/d2sc02063g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C70 H99 Ir Mg2 N4 O2, 1.5(C6 H14)'
_chemical_formula_sum            'C79 H120 Ir Mg2 N4 O2'
_chemical_formula_weight         1398.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.779(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0273(6)
_cell_length_b                   13.9062(6)
_cell_length_c                   40.2048(14)
_cell_measurement_reflns_used    7032
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4090
_cell_measurement_theta_min      2.9280
_cell_volume                     7728.7(5)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            16394
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.165
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       tablets
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.174
_refine_diff_density_max         2.013
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         16394
_refine_ls_number_restraints     1091
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.1271
_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)+(0.0465P)²+289.9742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3227
_refine_ls_wR_factor_ref         0.3310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11538
_reflns_number_total             16394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02063g2.cif
_cod_data_source_block           3h
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566983
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33857(6) 0.35154(7) 0.05978(2) 0.0327(2) Uani 1 1 d . . . . .
Mg1 Mg 0.5932(4) 0.2534(4) 0.14042(14) 0.0155(13) Uani 1 1 d . . . . .
Mg2 Mg 0.4342(4) 0.4102(4) 0.17156(14) 0.0149(12) Uani 1 1 d . . . . .
H1 H 0.538(12) 0.333(13) 0.168(4) 0.022 Uiso 1 1 d . U . . .
N1 N 0.7385(9) 0.2526(10) 0.1598(3) 0.010(3) Uani 1 1 d . U . . .
C1 C 0.7815(13) 0.1746(13) 0.1736(4) 0.023(4) Uani 1 1 d . . . . .
C2 C 0.7391(14) 0.0817(15) 0.1724(5) 0.024(4) Uani 1 1 d . U . . .
H2A H 0.773810 0.034410 0.186607 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6501(16) 0.0508(15) 0.1523(5) 0.027(4) Uani 1 1 d . U . . .
N3 N 0.5887(10) 0.1078(11) 0.1346(4) 0.019(3) Uani 1 1 d . . . . .
C4 C 0.8848(15) 0.1754(17) 0.1925(6) 0.045(6) Uani 1 1 d . . . . .
H4A H 0.927360 0.145349 0.178549 0.067 Uiso 1 1 calc R U . . .
H4B H 0.888287 0.139317 0.213645 0.067 Uiso 1 1 calc R U . . .
H4C H 0.905435 0.241856 0.197580 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6412(19) -0.0586(15) 0.1508(6) 0.047(6) Uani 1 1 d . . . . .
H5A H 0.592728 -0.079389 0.164259 0.070 Uiso 1 1 calc R U . . .
H5B H 0.703807 -0.087600 0.159992 0.070 Uiso 1 1 calc R U . . .
H5C H 0.621210 -0.078990 0.127366 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7946(11) 0.3389(15) 0.1602(4) 0.023(4) Uani 1 1 d . . . . .
C7 C 0.8393(11) 0.3603(17) 0.1318(5) 0.029(5) Uani 1 1 d D . . . .
C8 C 0.8935(13) 0.4435(17) 0.1321(5) 0.030(5) Uani 1 1 d . . . . .
H8A H 0.924426 0.456956 0.113381 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9042(14) 0.5077(16) 0.1587(5) 0.032(5) Uani 1 1 d . . . . .
H9A H 0.943824 0.563139 0.158706 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8562(14) 0.4895(15) 0.1851(5) 0.030(5) Uani 1 1 d . . . . .
H10A H 0.860698 0.535134 0.202841 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8003(11) 0.4055(14) 0.1868(4) 0.019(4) Uani 1 1 d . . . . .
C12 C 0.834(2) 0.290(2) 0.1029(7) 0.041(8) Uani 0.59(4) 1 d D U P A 1
H12A H 0.791267 0.236420 0.107951 0.049 Uiso 0.59(4) 1 calc R U P A 1
C13 C 0.784(3) 0.335(3) 0.0700(7) 0.030(8) Uani 0.59(4) 1 d D U P A 1
H13A H 0.781287 0.288028 0.051721 0.045 Uiso 0.59(4) 1 calc R U P A 1
H13B H 0.717960 0.353923 0.072275 0.045 Uiso 0.59(4) 1 calc R U P A 1
H13C H 0.820091 0.391775 0.064914 0.045 Uiso 0.59(4) 1 calc R U P A 1
C14 C 0.932(3) 0.246(4) 0.1009(12) 0.053(11) Uani 0.59(4) 1 d D U P A 1
H14A H 0.924844 0.200817 0.081852 0.080 Uiso 0.59(4) 1 calc R U P A 1
H14B H 0.977533 0.296497 0.097663 0.080 Uiso 0.59(4) 1 calc R U P A 1
H14C H 0.955301 0.211066 0.121895 0.080 Uiso 0.59(4) 1 calc R U P A 1
C12' C 0.826(4) 0.294(3) 0.1018(8) 0.044(10) Uiso 0.41(4) 1 d D U P A 2
H12B H 0.758090 0.268118 0.098407 0.053 Uiso 0.41(4) 1 calc R U P A 2
C13' C 0.835(4) 0.359(3) 0.0723(10) 0.023(9) Uiso 0.41(4) 1 d D U P A 2
H13D H 0.827422 0.321191 0.051460 0.034 Uiso 0.41(4) 1 calc R U P A 2
H13E H 0.785423 0.408987 0.070272 0.034 Uiso 0.41(4) 1 calc R U P A 2
H13F H 0.899437 0.389175 0.076182 0.034 Uiso 0.41(4) 1 calc R U P A 2
C14' C 0.895(5) 0.209(4) 0.1054(17) 0.051(13) Uiso 0.41(4) 1 d D U P A 2
H14D H 0.881795 0.168770 0.085002 0.077 Uiso 0.41(4) 1 calc R U P A 2
H14E H 0.961728 0.232220 0.108379 0.077 Uiso 0.41(4) 1 calc R U P A 2
H14F H 0.886053 0.170161 0.125029 0.077 Uiso 0.41(4) 1 calc R U P A 2
C15 C 0.7519(14) 0.3891(15) 0.2178(4) 0.025(4) Uani 1 1 d . . . . .
H15A H 0.708802 0.331596 0.213169 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8255(18) 0.368(2) 0.2486(5) 0.055(7) Uani 1 1 d . . . . .
H16A H 0.859155 0.308096 0.245308 0.082 Uiso 1 1 calc R U . . .
H16B H 0.792918 0.361887 0.268208 0.082 Uiso 1 1 calc R U . . .
H16C H 0.872349 0.420963 0.252397 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6903(13) 0.4732(17) 0.2249(5) 0.035(5) Uani 1 1 d . . . . .
H17A H 0.731760 0.529338 0.231182 0.053 Uiso 1 1 calc R U . . .
H17B H 0.656105 0.456848 0.243405 0.053 Uiso 1 1 calc R U . . .
H17C H 0.643241 0.488172 0.204597 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5158(14) 0.0656(14) 0.1091(5) 0.025(4) Uani 1 1 d . U . . .
C19 C 0.4239(15) 0.0416(16) 0.1167(5) 0.032(5) Uani 1 1 d D . . . .
C20 C 0.351(2) 0.003(2) 0.0902(6) 0.057(8) Uani 1 1 d . . . . .
H20A H 0.287095 -0.009485 0.093632 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3809(14) -0.0155(16) 0.0584(6) 0.033(5) Uani 1 1 d . U . . .
H21A H 0.336337 -0.044639 0.040879 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4669(19) 0.006(2) 0.0528(7) 0.067(9) Uani 1 1 d . . . . .
H22A H 0.482465 -0.006768 0.031164 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5364(16) 0.0476(18) 0.0768(5) 0.039(5) Uani 1 1 d D U . . .
C24 C 0.400(3) 0.053(2) 0.1526(6) 0.028(7) Uani 0.62(4) 1 d D U P B 1
H24A H 0.461470 0.069055 0.168319 0.034 Uiso 0.62(4) 1 calc R U P B 1
C25 C 0.359(3) -0.038(3) 0.1651(9) 0.044(9) Uani 0.62(4) 1 d D U P B 1
H25A H 0.405883 -0.090503 0.165659 0.066 Uiso 0.62(4) 1 calc R U P B 1
H25B H 0.344783 -0.027331 0.187838 0.066 Uiso 0.62(4) 1 calc R U P B 1
H25C H 0.299182 -0.055274 0.149848 0.066 Uiso 0.62(4) 1 calc R U P B 1
C26 C 0.332(4) 0.137(3) 0.1510(13) 0.067(13) Uani 0.62(4) 1 d D U P B 1
H26A H 0.362223 0.193807 0.142807 0.101 Uiso 0.62(4) 1 calc R U P B 1
H26B H 0.271967 0.121936 0.135605 0.101 Uiso 0.62(4) 1 calc R U P B 1
H26C H 0.317568 0.149879 0.173595 0.101 Uiso 0.62(4) 1 calc R U P B 1
C24' C 0.388(4) 0.078(4) 0.1487(10) 0.032(10) Uiso 0.38(4) 1 d D U P B 2
H24B H 0.432563 0.133103 0.156978 0.038 Uiso 0.38(4) 1 calc R U P B 2
C25' C 0.412(5) 0.001(5) 0.1751(16) 0.050(12) Uiso 0.38(4) 1 d D U P B 2
H25D H 0.478370 -0.022296 0.175167 0.074 Uiso 0.38(4) 1 calc R U P B 2
H25E H 0.407161 0.026857 0.197328 0.074 Uiso 0.38(4) 1 calc R U P B 2
H25F H 0.366795 -0.052789 0.169779 0.074 Uiso 0.38(4) 1 calc R U P B 2
C26' C 0.288(5) 0.118(6) 0.147(2) 0.069(15) Uiso 0.38(4) 1 d D U P B 2
H26D H 0.276303 0.168053 0.129423 0.103 Uiso 0.38(4) 1 calc R U P B 2
H26E H 0.240510 0.066222 0.141172 0.103 Uiso 0.38(4) 1 calc R U P B 2
H26F H 0.280875 0.145868 0.168721 0.103 Uiso 0.38(4) 1 calc R U P B 2
C27 C 0.639(2) 0.054(4) 0.0693(13) 0.053(7) Uani 0.51(7) 1 d D U P C 1
H27A H 0.683062 0.076574 0.090153 0.063 Uiso 0.51(7) 1 calc R U P C 1
C28 C 0.638(5) 0.129(4) 0.0420(15) 0.058(8) Uani 0.51(7) 1 d D U P C 1
H28A H 0.613546 0.189665 0.049387 0.087 Uiso 0.51(7) 1 calc R U P C 1
H28B H 0.704404 0.138343 0.037643 0.087 Uiso 0.51(7) 1 calc R U P C 1
H28C H 0.596847 0.106894 0.021346 0.087 Uiso 0.51(7) 1 calc R U P C 1
C29 C 0.678(4) -0.040(5) 0.0579(15) 0.057(8) Uani 0.51(7) 1 d D U P C 1
H29A H 0.678333 -0.088315 0.075613 0.086 Uiso 0.51(7) 1 calc R U P C 1
H29B H 0.636142 -0.061611 0.037215 0.086 Uiso 0.51(7) 1 calc R U P C 1
H29C H 0.743700 -0.030161 0.053512 0.086 Uiso 0.51(7) 1 calc R U P C 1
C27' C 0.630(3) 0.087(4) 0.0672(12) 0.050(8) Uiso 0.49(7) 1 d D U P C 2
H27B H 0.659773 0.131148 0.085798 0.060 Uiso 0.49(7) 1 calc R U P C 2
C28' C 0.613(5) 0.144(4) 0.0348(15) 0.061(9) Uiso 0.49(7) 1 d D U P C 2
H28D H 0.567872 0.196905 0.036556 0.091 Uiso 0.49(7) 1 calc R U P C 2
H28E H 0.675173 0.171336 0.030869 0.091 Uiso 0.49(7) 1 calc R U P C 2
H28F H 0.586902 0.102309 0.015980 0.091 Uiso 0.49(7) 1 calc R U P C 2
C29' C 0.700(4) 0.006(5) 0.0647(15) 0.058(9) Uiso 0.49(7) 1 d D U P C 2
H29D H 0.710056 -0.030497 0.085799 0.086 Uiso 0.49(7) 1 calc R U P C 2
H29E H 0.673351 -0.035953 0.045920 0.086 Uiso 0.49(7) 1 calc R U P C 2
H29F H 0.761621 0.033074 0.060809 0.086 Uiso 0.49(7) 1 calc R U P C 2
N31 N 0.4043(10) 0.3962(10) 0.2191(3) 0.016(2) Uani 1 1 d . U . . .
C31 C 0.4176(11) 0.4674(12) 0.2415(4) 0.012(3) Uani 1 1 d . U . . .
C32 C 0.4478(11) 0.5596(12) 0.2337(4) 0.014(3) Uani 1 1 d . U . . .
H32A H 0.473025 0.598368 0.252583 0.017 Uiso 1 1 calc R U . . .
C33 C 0.4464(12) 0.6044(13) 0.2014(4) 0.017(3) Uani 1 1 d . U . . .
N33 N 0.4353(10) 0.5569(11) 0.1727(4) 0.018(2) Uani 1 1 d . U . . .
C34 C 0.4033(13) 0.4551(14) 0.2779(4) 0.019(3) Uani 1 1 d . U . . .
H34A H 0.334087 0.458100 0.279014 0.029 Uiso 1 1 calc R U . . .
H34B H 0.437268 0.506676 0.291726 0.029 Uiso 1 1 calc R U . . .
H34C H 0.429232 0.392733 0.286400 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4651(13) 0.7120(14) 0.2041(5) 0.024(3) Uani 1 1 d . U . . .
H35A H 0.471570 0.737551 0.181873 0.036 Uiso 1 1 calc R U . . .
H35B H 0.524820 0.724058 0.220063 0.036 Uiso 1 1 calc R U . . .
H35C H 0.410816 0.743767 0.212087 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3694(12) 0.3058(13) 0.2301(4) 0.019(3) Uani 1 1 d . U . . .
C37 C 0.2695(13) 0.2871(15) 0.2244(5) 0.025(3) Uani 1 1 d . U . . .
C38 C 0.2388(15) 0.2001(15) 0.2358(5) 0.030(4) Uani 1 1 d . U . . .
H38A H 0.171375 0.186788 0.232146 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3013(15) 0.1324(15) 0.2521(5) 0.032(4) Uani 1 1 d . U . . .
H39A H 0.277782 0.074908 0.260617 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3998(14) 0.1505(17) 0.2558(5) 0.033(3) Uani 1 1 d . U . . .
H40A H 0.443749 0.102805 0.265994 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4369(14) 0.2362(14) 0.2450(5) 0.026(3) Uani 1 1 d . U . . .
C42 C 0.1945(12) 0.3576(16) 0.2069(5) 0.027(3) Uani 1 1 d . U . . .
H42A H 0.228968 0.417721 0.202082 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1452(15) 0.3160(16) 0.1733(5) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.192477 0.309370 0.158145 0.053 Uiso 1 1 calc R U . . .
H43B H 0.092949 0.358981 0.163151 0.053 Uiso 1 1 calc R U . . .
H43C H 0.118232 0.252657 0.177154 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1190(14) 0.3847(16) 0.2296(6) 0.032(4) Uani 1 1 d . U . . .
H44A H 0.076609 0.329603 0.231343 0.049 Uiso 1 1 calc R U . . .
H44B H 0.080219 0.439380 0.219677 0.049 Uiso 1 1 calc R U . . .
H44C H 0.152819 0.402223 0.252196 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5439(13) 0.2507(15) 0.2495(5) 0.026(3) Uani 1 1 d . U . . .
H45A H 0.555514 0.312762 0.238311 0.032 Uiso 1 1 calc R U . . .
C46 C 0.5923(16) 0.2589(16) 0.2876(5) 0.035(4) Uani 1 1 d . U . . .
H46A H 0.566675 0.315485 0.297638 0.053 Uiso 1 1 calc R U . . .
H46B H 0.662453 0.265495 0.289138 0.053 Uiso 1 1 calc R U . . .
H46C H 0.577917 0.201019 0.299692 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5921(14) 0.1715(15) 0.2322(5) 0.033(4) Uani 1 1 d . U . . .
H47A H 0.580945 0.109363 0.242364 0.050 Uiso 1 1 calc R U . . .
H47B H 0.661762 0.183898 0.235003 0.050 Uiso 1 1 calc R U . . .
H47C H 0.564592 0.170380 0.208118 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4136(13) 0.6122(15) 0.1417(5) 0.027(3) Uani 1 1 d . U . . .
C49 C 0.4836(15) 0.6220(15) 0.1212(5) 0.033(3) Uani 1 1 d . U . . .
C50 C 0.4577(16) 0.6746(16) 0.0918(6) 0.041(4) Uani 1 1 d . U . . .
H50A H 0.505084 0.684463 0.077833 0.049 Uiso 1 1 calc R U . . .
C51 C 0.3675(16) 0.7132(17) 0.0818(6) 0.038(4) Uani 1 1 d . U . . .
H51A H 0.351851 0.746783 0.060960 0.046 Uiso 1 1 calc R U . . .
C52 C 0.3010(16) 0.7019(17) 0.1026(6) 0.038(4) Uani 1 1 d . U . . .
H52A H 0.238778 0.730092 0.096392 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3213(14) 0.6503(18) 0.1327(5) 0.037(3) Uani 1 1 d . U . . .
C54 C 0.5836(15) 0.5827(17) 0.1308(6) 0.037(4) Uani 1 1 d . U . . .
H54A H 0.581565 0.531185 0.148025 0.044 Uiso 1 1 calc R U . . .
C55 C 0.6538(17) 0.659(2) 0.1465(6) 0.053(5) Uani 1 1 d . U . . .
H55A H 0.650239 0.714443 0.131425 0.080 Uiso 1 1 calc R U . . .
H55B H 0.719623 0.632563 0.150137 0.080 Uiso 1 1 calc R U . . .
H55C H 0.637211 0.678654 0.168217 0.080 Uiso 1 1 calc R U . . .
C56 C 0.6244(17) 0.5388(18) 0.1015(6) 0.047(4) Uani 1 1 d . U . . .
H56A H 0.577710 0.493027 0.089548 0.070 Uiso 1 1 calc R U . . .
H56B H 0.685028 0.505344 0.110216 0.070 Uiso 1 1 calc R U . . .
H56C H 0.636844 0.589847 0.086015 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2420(13) 0.6395(17) 0.1553(5) 0.035(4) Uani 1 1 d . U . . .
H57A H 0.273741 0.614302 0.177770 0.042 Uiso 1 1 calc R U . . .
C58 C 0.1695(16) 0.5681(19) 0.1401(7) 0.049(5) Uani 1 1 d . U . . .
H58A H 0.143667 0.586772 0.116850 0.073 Uiso 1 1 calc R U . . .
H58B H 0.116731 0.565435 0.153256 0.073 Uiso 1 1 calc R U . . .
H58C H 0.200049 0.504674 0.140247 0.073 Uiso 1 1 calc R U . . .
C59 C 0.1895(17) 0.7335(19) 0.1613(6) 0.048(5) Uani 1 1 d . U . . .
H59A H 0.236562 0.780397 0.172389 0.073 Uiso 1 1 calc R U . . .
H59B H 0.141177 0.720535 0.175687 0.073 Uiso 1 1 calc R U . . .
H59C H 0.157334 0.759405 0.139594 0.073 Uiso 1 1 calc R U . . .
C60 C 0.463(2) 0.318(2) 0.0790(9) 0.041(8) Uani 0.74(4) 1 d D U P D 1
C61 C 0.313(3) 0.372(3) 0.1016(7) 0.051(9) Uani 0.74(4) 1 d D U P D 1
H61A H 0.246669 0.388937 0.098178 0.061 Uiso 0.74(4) 1 calc R U P D 1
C60' C 0.507(7) 0.324(6) 0.0654(11) 0.041(12) Uiso 0.26(4) 1 d D U P D 2
H60B H 0.546042 0.328986 0.048190 0.049 Uiso 0.26(4) 1 calc R U P D 2
C61' C 0.358(8) 0.355(9) 0.1077(17) 0.050(13) Uiso 0.26(4) 1 d D U P D 2
O60 O 0.5352(9) 0.3023(10) 0.0962(3) 0.026(3) Uani 1 1 d D U . . .
O61 O 0.3400(10) 0.3755(11) 0.1333(3) 0.038(4) Uani 1 1 d D . . . .
C62 C 0.3199(17) 0.3254(19) 0.0029(5) 0.047(4) Uani 1 1 d . U . . .
C63 C 0.3047(19) 0.428(2) 0.0080(6) 0.050(4) Uani 1 1 d . U . . .
C64 C 0.2201(19) 0.439(2) 0.0233(6) 0.056(4) Uani 1 1 d . U . . .
C65 C 0.1870(17) 0.344(2) 0.0282(6) 0.054(4) Uani 1 1 d . U . . .
C66 C 0.2470(18) 0.273(2) 0.0149(6) 0.048(4) Uani 1 1 d . U . . .
C67 C 0.3978(18) 0.282(2) -0.0153(6) 0.056(5) Uani 1 1 d . U . . .
H67A H 0.456059 0.321660 -0.011111 0.084 Uiso 1 1 calc R U . . .
H67B H 0.373408 0.278571 -0.039562 0.084 Uiso 1 1 calc R U . . .
H67C H 0.413520 0.216568 -0.006619 0.084 Uiso 1 1 calc R U . . .
C68 C 0.357(2) 0.514(2) -0.0018(7) 0.064(6) Uani 1 1 d . U . . .
H68A H 0.423655 0.514208 0.010725 0.097 Uiso 1 1 calc R U . . .
H68B H 0.324049 0.572712 0.003383 0.097 Uiso 1 1 calc R U . . .
H68C H 0.358963 0.511775 -0.026108 0.097 Uiso 1 1 calc R U . . .
C69 C 0.179(2) 0.539(2) 0.0298(7) 0.068(6) Uani 1 1 d . U . . .
H69A H 0.126905 0.556076 0.011146 0.103 Uiso 1 1 calc R U . . .
H69B H 0.230282 0.587665 0.031473 0.103 Uiso 1 1 calc R U . . .
H69C H 0.152848 0.537955 0.050966 0.103 Uiso 1 1 calc R U . . .
C70 C 0.0944(18) 0.316(2) 0.0426(7) 0.066(6) Uani 1 1 d . U . . .
H70A H 0.102409 0.251927 0.052688 0.099 Uiso 1 1 calc R U . . .
H70B H 0.038357 0.316557 0.024404 0.099 Uiso 1 1 calc R U . . .
H70C H 0.084250 0.362999 0.059947 0.099 Uiso 1 1 calc R U . . .
C71 C 0.2338(19) 0.165(2) 0.0130(6) 0.060(5) Uani 1 1 d . U . . .
H71A H 0.191106 0.145112 0.028606 0.089 Uiso 1 1 calc R U . . .
H71B H 0.296745 0.133679 0.019070 0.089 Uiso 1 1 calc R U . . .
H71C H 0.204773 0.147120 -0.010104 0.089 Uiso 1 1 calc R U . . .
C81 C 0.358(2) 0.320(2) 0.4787(7) 0.069(9) Uani 1 1 d . . . . .
H81A H 0.337820 0.342922 0.455543 0.103 Uiso 1 1 calc R U . . .
H81B H 0.302063 0.294790 0.487426 0.103 Uiso 1 1 calc R U . . .
H81C H 0.406599 0.269203 0.478984 0.103 Uiso 1 1 calc R U . . .
C82 C 0.402(2) 0.403(3) 0.5008(8) 0.074(9) Uani 1 1 d . . . . .
H82A H 0.348252 0.445711 0.504723 0.088 Uiso 1 1 calc R U . . .
H82B H 0.431355 0.376371 0.522987 0.088 Uiso 1 1 calc R U . . .
C83 C 0.4734(19) 0.462(2) 0.4890(8) 0.063(8) Uani 1 1 d . . . . .
H83A H 0.441191 0.494149 0.468064 0.076 Uiso 1 1 calc R U . . .
H83B H 0.522515 0.418105 0.482358 0.076 Uiso 1 1 calc R U . . .
C91 C 1.048(6) 0.997(4) 0.118(2) 0.112(17) Uani 0.66(4) 1 d D U P E 1
H91A H 1.062683 1.039698 0.137815 0.169 Uiso 0.66(4) 1 calc R U P E 1
H91B H 1.107944 0.966639 0.113971 0.169 Uiso 0.66(4) 1 calc R U P E 1
H91C H 1.019248 1.034307 0.098391 0.169 Uiso 0.66(4) 1 calc R U P E 1
C92 C 0.979(4) 0.922(3) 0.1251(12) 0.089(16) Uani 0.66(4) 1 d D U P E 1
H92A H 1.009062 0.887143 0.145788 0.107 Uiso 0.66(4) 1 calc R U P E 1
H92B H 0.920847 0.954444 0.130293 0.107 Uiso 0.66(4) 1 calc R U P E 1
C93 C 0.946(3) 0.848(3) 0.0989(8) 0.065(11) Uani 0.66(4) 1 d D U P E 1
H93A H 0.907425 0.881760 0.079465 0.078 Uiso 0.66(4) 1 calc R U P E 1
H93B H 1.004681 0.822916 0.090994 0.078 Uiso 0.66(4) 1 calc R U P E 1
C94 C 0.889(3) 0.765(3) 0.1070(9) 0.084(19) Uani 0.66(4) 1 d D . P E 1
H94A H 0.929452 0.729704 0.125855 0.101 Uiso 0.66(4) 1 calc R U P E 1
H94B H 0.832480 0.789952 0.115726 0.101 Uiso 0.66(4) 1 calc R U P E 1
C95 C 0.854(3) 0.693(3) 0.0807(12) 0.086(15) Uani 0.66(4) 1 d D U P E 1
H95A H 0.818146 0.643402 0.091276 0.104 Uiso 0.66(4) 1 calc R U P E 1
H95B H 0.805742 0.725991 0.063525 0.104 Uiso 0.66(4) 1 calc R U P E 1
C96 C 0.922(4) 0.642(4) 0.0625(16) 0.091(14) Uani 0.66(4) 1 d D U P E 1
H96A H 0.885736 0.597996 0.046058 0.136 Uiso 0.66(4) 1 calc R U P E 1
H96B H 0.956013 0.689436 0.050716 0.136 Uiso 0.66(4) 1 calc R U P E 1
H96C H 0.968498 0.606311 0.078646 0.136 Uiso 0.66(4) 1 calc R U P E 1
C91' C 1.027(9) 0.981(8) 0.115(5) 0.112(19) Uiso 0.34(4) 1 d D U P E 2
H91F H 1.030764 1.050841 0.118324 0.167 Uiso 0.34(4) 1 calc R U P E 2
H91G H 1.079079 0.950308 0.131152 0.167 Uiso 0.34(4) 1 calc R U P E 2
H91H H 1.034135 0.964721 0.092147 0.167 Uiso 0.34(4) 1 calc R U P E 2
C92' C 0.933(7) 0.946(5) 0.122(3) 0.091(19) Uiso 0.34(4) 1 d D U P E 2
H91D H 0.881821 0.980750 0.106284 0.109 Uiso 0.34(4) 1 calc R U P E 2
H91E H 0.926486 0.966426 0.145048 0.109 Uiso 0.34(4) 1 calc R U P E 2
C93' C 0.909(7) 0.843(5) 0.119(2) 0.10(4) Uiso 0.34(4) 1 d D . P E 2
H93C H 0.837629 0.836748 0.116861 0.121 Uiso 0.34(4) 1 calc R U P E 2
H93D H 0.937045 0.812127 0.140748 0.121 Uiso 0.34(4) 1 calc R U P E 2
C94' C 0.939(6) 0.784(4) 0.0918(19) 0.060(14) Uiso 0.34(4) 1 d D U P E 2
H94C H 0.924054 0.822457 0.070779 0.072 Uiso 0.34(4) 1 calc R U P E 2
H94D H 1.009753 0.777299 0.097124 0.072 Uiso 0.34(4) 1 calc R U P E 2
C95' C 0.898(7) 0.687(5) 0.084(3) 0.088(18) Uiso 0.34(4) 1 d D U P E 2
H95C H 0.828752 0.695608 0.074136 0.106 Uiso 0.34(4) 1 calc R U P E 2
H95D H 0.899230 0.653902 0.106050 0.106 Uiso 0.34(4) 1 calc R U P E 2
C96' C 0.941(10) 0.622(7) 0.062(3) 0.089(16) Uiso 0.34(4) 1 d D U P E 2
H96D H 0.905242 0.560915 0.059668 0.133 Uiso 0.34(4) 1 calc R U P E 2
H96E H 0.937831 0.651399 0.039706 0.133 Uiso 0.34(4) 1 calc R U P E 2
H96F H 1.008752 0.609430 0.071820 0.133 Uiso 0.34(4) 1 calc R U P E 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'
Mg Mg 0.0486 0.0363 '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'
Ir Ir -1.4442 7.9887 '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
C61 Ir1 C60 88.4(17) . . ?
C61 Ir1 C65 102.4(15) . . ?
C60 Ir1 C65 161.0(13) . . ?
C61' Ir1 C65 122(3) . . ?
C61 Ir1 C62 162.3(15) . . ?
C60 Ir1 C62 108.5(13) . . ?
C61' Ir1 C62 172(4) . . ?
C65 Ir1 C62 59.9(9) . . ?
C61 Ir1 C66 129.4(14) . . ?
C60 Ir1 C66 124.7(13) . . ?
C61' Ir1 C66 140(4) . . ?
C65 Ir1 C66 37.0(9) . . ?
C62 Ir1 C66 35.7(9) . . ?
C61 Ir1 C63 136.4(14) . . ?
C60 Ir1 C63 121.8(12) . . ?
C61' Ir1 C63 151(4) . . ?
C65 Ir1 C63 59.5(9) . . ?
C62 Ir1 C63 37.1(9) . . ?
C66 Ir1 C63 60.9(9) . . ?
C61 Ir1 C64 105.5(15) . . ?
C60 Ir1 C64 154.9(12) . . ?
C61' Ir1 C64 126(4) . . ?
C65 Ir1 C64 35.9(10) . . ?
C62 Ir1 C64 60.8(9) . . ?
C66 Ir1 C64 61.4(9) . . ?
C63 Ir1 C64 35.7(9) . . ?
C61' Ir1 C60' 86(4) . . ?
C65 Ir1 C60' 149.8(16) . . ?
C62 Ir1 C60' 90.7(14) . . ?
C66 Ir1 C60' 114.4(19) . . ?
C63 Ir1 C60' 102.0(14) . . ?
C64 Ir1 C60' 136.7(15) . . ?
O60 Mg1 N3 104.0(6) . . ?
O60 Mg1 N1 125.6(6) . . ?
N3 Mg1 N1 92.7(6) . . ?
O60 Mg1 Mg2 85.2(5) . . ?
N3 Mg1 Mg2 130.6(5) . . ?
N1 Mg1 Mg2 121.3(4) . . ?
O61 Mg2 N31 120.5(7) . . ?
O61 Mg2 N33 105.8(7) . . ?
N31 Mg2 N33 94.4(6) . . ?
O61 Mg2 C61' 20(2) . . ?
N31 Mg2 C61' 139(2) . . ?
N33 Mg2 C61' 108(3) . . ?
O61 Mg2 Mg1 87.2(5) . . ?
N31 Mg2 Mg1 121.5(5) . . ?
N33 Mg2 Mg1 128.9(5) . . ?
C61' Mg2 Mg1 70(2) . . ?
C1 N1 C6 118.3(13) . . ?
C1 N1 Mg1 121.2(12) . . ?
C6 N1 Mg1 120.4(11) . . ?
N1 C1 C2 125.1(16) . . ?
N1 C1 C4 122.4(17) . . ?
C2 C1 C4 112.5(17) . . ?
C1 C2 C3 127.8(18) . . ?
N3 C3 C2 124.1(19) . . ?
N3 C3 C5 123.2(19) . . ?
C2 C3 C5 112.3(18) . . ?
C3 N3 C18 117.8(16) . . ?
C3 N3 Mg1 122.9(13) . . ?
C18 N3 Mg1 119.3(12) . . ?
C11 C6 C7 119.8(18) . . ?
C11 C6 N1 121.1(16) . . ?
C7 C6 N1 118.9(16) . . ?
C8 C7 C6 118.9(18) . . ?
C8 C7 C12' 121(2) . . ?
C6 C7 C12' 120(2) . . ?
C8 C7 C12 120(2) . . ?
C6 C7 C12 121(2) . . ?
C9 C8 C7 122.4(18) . . ?
C10 C9 C8 118(2) . . ?
C9 C10 C11 122.7(18) . . ?
C6 C11 C10 117.7(16) . . ?
C6 C11 C15 123.0(17) . . ?
C10 C11 C15 119.3(17) . . ?
C7 C12 C14 112(3) . . ?
C7 C12 C13 111(2) . . ?
C14 C12 C13 114(3) . . ?
C7 C12' C13' 104(3) . . ?
C7 C12' C14' 114(4) . . ?
C13' C12' C14' 114(3) . . ?
C16 C15 C17 109.2(17) . . ?
C16 C15 C11 111.3(17) . . ?
C17 C15 C11 112.6(17) . . ?
C23 C18 C19 119.9(18) . . ?
C23 C18 N3 119.9(18) . . ?
C19 C18 N3 120.2(17) . . ?
C18 C19 C20 118.7(19) . . ?
C18 C19 C24 122(2) . . ?
C20 C19 C24 119(2) . . ?
C18 C19 C24' 122(3) . . ?
C20 C19 C24' 117(3) . . ?
C21 C20 C19 117(2) . . ?
C22 C21 C20 122(2) . . ?
C21 C22 C23 123(3) . . ?
C22 C23 C18 119(2) . . ?
C22 C23 C27 118(3) . . ?
C18 C23 C27 121(3) . . ?
C22 C23 C27' 121(3) . . ?
C18 C23 C27' 119(3) . . ?
C25 C24 C26 113(3) . . ?
C25 C24 C19 113(2) . . ?
C26 C24 C19 106(3) . . ?
C26' C24' C25' 113(3) . . ?
C26' C24' C19 121(5) . . ?
C25' C24' C19 106(4) . . ?
C28 C27 C29 109(3) . . ?
C28 C27 C23 107(4) . . ?
C29 C27 C23 114(4) . . ?
C29' C27' C28' 110(3) . . ?
C29' C27' C23 110(3) . . ?
C28' C27' C23 113(4) . . ?
C31 N31 C36 116.9(14) . . ?
C31 N31 Mg2 122.6(12) . . ?
C36 N31 Mg2 120.5(11) . . ?
N31 C31 C32 122.6(15) . . ?
N31 C31 C34 122.9(16) . . ?
C32 C31 C34 114.4(15) . . ?
C31 C32 C33 129.9(16) . . ?
N33 C33 C32 123.8(17) . . ?
N33 C33 C35 123.4(17) . . ?
C32 C33 C35 112.7(17) . . ?
C33 N33 C48 117.6(16) . . ?
C33 N33 Mg2 121.4(12) . . ?
C48 N33 Mg2 120.7(12) . . ?
C37 C36 C41 121.3(18) . . ?
C37 C36 N31 119.4(16) . . ?
C41 C36 N31 119.2(15) . . ?
C38 C37 C36 117.7(18) . . ?
C38 C37 C42 119.0(17) . . ?
C36 C37 C42 123.2(18) . . ?
C39 C38 C37 123.0(19) . . ?
C38 C39 C40 118(2) . . ?
C39 C40 C41 123(2) . . ?
C40 C41 C36 117.2(18) . . ?
C40 C41 C45 119.7(18) . . ?
C36 C41 C45 123.1(18) . . ?
C37 C42 C43 109.9(18) . . ?
C37 C42 C44 111.6(16) . . ?
C43 C42 C44 111.1(15) . . ?
C41 C45 C47 111.3(17) . . ?
C41 C45 C46 112.8(17) . . ?
C47 C45 C46 110.3(16) . . ?
C53 C48 C49 122.0(18) . . ?
C53 C48 N33 118.3(16) . . ?
C49 C48 N33 119.6(16) . . ?
C50 C49 C48 116.6(19) . . ?
C50 C49 C54 120.9(19) . . ?
C48 C49 C54 122.5(18) . . ?
C51 C50 C49 124(2) . . ?
C52 C51 C50 118(2) . . ?
C51 C52 C53 122(2) . . ?
C48 C53 C52 117.7(19) . . ?
C48 C53 C57 122.6(17) . . ?
C52 C53 C57 119.6(18) . . ?
C49 C54 C55 112(2) . . ?
C49 C54 C56 114(2) . . ?
C55 C54 C56 107.5(19) . . ?
C58 C57 C59 108.7(17) . . ?
C58 C57 C53 109.6(19) . . ?
C59 C57 C53 114.6(19) . . ?
O60 C60 Ir1 168(3) . . ?
O61 C61 Ir1 151(4) . . ?
O60 C60' Ir1 105(5) . . ?
O61 C61' Ir1 155(10) . . ?
O61 C61' Mg2 36(4) . . ?
Ir1 C61' Mg2 159(6) . . ?
C60 O60 Mg1 144(2) . . ?
C60' O60 Mg1 170(4) . . ?
C61' O61 Mg2 124(6) . . ?
C61 O61 Mg2 150(2) . . ?
C66 C62 C63 109(2) . . ?
C66 C62 C67 125(2) . . ?
C63 C62 C67 126(2) . . ?
C66 C62 Ir1 72.8(13) . . ?
C63 C62 Ir1 72.5(14) . . ?
C67 C62 Ir1 124.5(15) . . ?
C64 C63 C62 108(2) . . ?
C64 C63 C68 121(3) . . ?
C62 C63 C68 131(3) . . ?
C64 C63 Ir1 73.9(14) . . ?
C62 C63 Ir1 70.4(14) . . ?
C68 C63 Ir1 124.9(16) . . ?
C65 C64 C63 106(2) . . ?
C65 C64 C69 132(3) . . ?
C63 C64 C69 122(3) . . ?
C65 C64 Ir1 69.2(14) . . ?
C63 C64 Ir1 70.4(14) . . ?
C69 C64 Ir1 127.2(17) . . ?
C64 C65 C66 111(2) . . ?
C64 C65 C70 126(3) . . ?
C66 C65 C70 123(3) . . ?
C64 C65 Ir1 74.9(14) . . ?
C66 C65 Ir1 72.2(13) . . ?
C70 C65 Ir1 124.0(16) . . ?
C62 C66 C65 106(2) . . ?
C62 C66 C71 126(3) . . ?
C65 C66 C71 128(3) . . ?
C62 C66 Ir1 71.5(13) . . ?
C65 C66 Ir1 70.8(13) . . ?
C71 C66 Ir1 124.1(17) . . ?
C83 C82 C81 118(3) . . ?
C82 C83 C83 121(3) . 3_666 ?
C93 C92 C91 119(3) . . ?
C94 C93 C92 120(3) . . ?
C95 C94 C93 120(2) . . ?
C96 C95 C94 121(2) . . ?
C91' C92' C93' 120(3) . . ?
C92' C93' C94' 120(3) . . ?
C95' C94' C93' 120(3) . . ?
C94' C95' C96' 120(3) . . ?
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 C61 1.80(3) . ?
Ir1 C60 1.85(3) . ?
Ir1 C61' 1.90(7) . ?
Ir1 C65 2.29(2) . ?
Ir1 C62 2.29(2) . ?
Ir1 C66 2.31(2) . ?
Ir1 C63 2.32(2) . ?
Ir1 C64 2.36(2) . ?
Ir1 C60' 2.37(10) . ?
Mg1 O60 1.949(13) . ?
Mg1 N3 2.039(17) . ?
Mg1 N1 2.056(13) . ?
Mg1 Mg2 3.498(8) . ?
Mg2 O61 1.911(14) . ?
Mg2 N31 2.033(15) . ?
Mg2 N33 2.041(17) . ?
Mg2 C61' 2.72(8) . ?
N1 C1 1.32(2) . ?
N1 C6 1.43(2) . ?
C1 C2 1.42(3) . ?
C1 C4 1.52(3) . ?
C2 C3 1.43(3) . ?
C3 N3 1.29(2) . ?
C3 C5 1.53(3) . ?
N3 C18 1.44(2) . ?
C6 C11 1.41(3) . ?
C6 C7 1.42(3) . ?
C7 C8 1.38(3) . ?
C7 C12' 1.51(3) . ?
C7 C12 1.51(3) . ?
C8 C9 1.38(3) . ?
C9 C10 1.37(3) . ?
C10 C11 1.42(3) . ?
C11 C15 1.53(2) . ?
C12 C14 1.52(3) . ?
C12 C13 1.52(3) . ?
C12' C13' 1.52(3) . ?
C12' C14' 1.52(3) . ?
C15 C16 1.50(3) . ?
C15 C17 1.51(3) . ?
C18 C23 1.40(3) . ?
C18 C19 1.42(3) . ?
C19 C20 1.45(3) . ?
C19 C24 1.54(3) . ?
C19 C24' 1.54(3) . ?
C20 C21 1.43(3) . ?
C21 C22 1.30(3) . ?
C22 C23 1.37(3) . ?
C23 C27 1.53(4) . ?
C23 C27' 1.53(4) . ?
C24 C25 1.51(3) . ?
C24 C26 1.51(3) . ?
C24' C26' 1.51(3) . ?
C24' C25' 1.51(3) . ?
C27 C28 1.51(3) . ?
C27 C29 1.51(3) . ?
C27' C29' 1.51(3) . ?
C27' C28' 1.51(3) . ?
N31 C31 1.33(2) . ?
N31 C36 1.45(2) . ?
C31 C32 1.40(2) . ?
C31 C34 1.52(2) . ?
C32 C33 1.44(2) . ?
C33 N33 1.31(2) . ?
C33 C35 1.52(3) . ?
N33 C48 1.45(2) . ?
C36 C37 1.41(3) . ?
C36 C41 1.41(3) . ?
C37 C38 1.39(3) . ?
C37 C42 1.52(3) . ?
C38 C39 1.38(3) . ?
C39 C40 1.39(3) . ?
C40 C41 1.40(3) . ?
C41 C45 1.49(3) . ?
C42 C43 1.52(3) . ?
C42 C44 1.56(3) . ?
C45 C47 1.52(3) . ?
C45 C46 1.57(3) . ?
C48 C53 1.39(3) . ?
C48 C49 1.39(3) . ?
C49 C50 1.38(3) . ?
C49 C54 1.49(3) . ?
C50 C51 1.37(3) . ?
C51 C52 1.37(3) . ?
C52 C53 1.40(3) . ?
C53 C57 1.56(3) . ?
C54 C55 1.51(3) . ?
C54 C56 1.52(3) . ?
C57 C58 1.48(3) . ?
C57 C59 1.54(3) . ?
C60 O60 1.14(3) . ?
C61 O61 1.27(3) . ?
C60' O60 1.27(3) . ?
C61' O61 1.14(4) . ?
C62 C66 1.41(4) . ?
C62 C63 1.46(4) . ?
C62 C67 1.54(4) . ?
C63 C64 1.44(4) . ?
C63 C68 1.49(4) . ?
C64 C65 1.43(4) . ?
C64 C69 1.55(4) . ?
C65 C66 1.46(4) . ?
C65 C70 1.56(4) . ?
C66 C71 1.51(4) . ?
C81 C82 1.52(4) . ?
C82 C83 1.44(4) . ?
C83 C83 1.50(6) 3_666 ?
C91 C92 1.48(2) . ?
C92 C93 1.48(2) . ?
C93 C94 1.48(2) . ?
C94 C95 1.48(2) . ?
C95 C96 1.47(2) . ?
C91' C92' 1.48(2) . ?
C92' C93' 1.48(2) . ?
C93' C94' 1.48(2) . ?
C94' C95' 1.48(2) . ?
C95' C96' 1.48(2) . ?
