#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:57:15 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566981.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_1566981
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 Mg2 N4 O2 Rh, 1.5(C6 H14)'
_chemical_formula_sum            'C79 H120 Mg2 N4 O2 Rh'
_chemical_formula_weight         1309.31
_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                 99.749(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0176(4)
_cell_length_b                   13.9077(5)
_cell_length_c                   40.2691(10)
_cell_measurement_reflns_used    8575
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6320
_cell_measurement_theta_min      2.9310
_cell_volume                     7737.2(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.808
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            31586
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         2.433
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.937
_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            Yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.157
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         15686
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0443
_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)+(0.0413P)²+2.9689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11939
_reflns_number_total             15686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02063g2.cif
_cod_data_source_block           3g
_cod_depositor_comments
'Adding full bibliography for 1566978--1566986.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566981
_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
Rh1 Rh 0.33742(2) 0.35067(2) 0.05950(2) 0.03894(7) Uani 1 1 d . . . . .
Mg1 Mg 0.59397(5) 0.25194(5) 0.14096(2) 0.02607(16) Uani 1 1 d . . . . .
Mg2 Mg 0.43403(5) 0.40912(5) 0.17162(2) 0.02464(16) Uani 1 1 d . . . . .
H1 H 0.5361(12) 0.3302(12) 0.1684(4) 0.006(4) Uiso 1 1 d . . . . .
N1 N 0.73847(12) 0.25208(13) 0.16020(4) 0.0267(4) Uani 1 1 d . . . . .
C1 C 0.78201(16) 0.17276(17) 0.17340(5) 0.0323(5) Uani 1 1 d . . . . .
C2 C 0.74005(18) 0.08139(17) 0.17175(6) 0.0365(6) Uani 1 1 d . . . . .
H2A H 0.774837 0.034528 0.186139 0.044 Uiso 1 1 calc R U . . .
C3 C 0.65407(18) 0.04867(17) 0.15197(6) 0.0349(5) Uani 1 1 d . . . . .
N3 N 0.58835(13) 0.10668(13) 0.13451(4) 0.0294(4) Uani 1 1 d . . . . .
C4 C 0.88654(18) 0.1761(2) 0.19142(7) 0.0499(7) Uani 1 1 d . . . . .
H4A H 0.926897 0.136766 0.179106 0.075 Uiso 1 1 calc R U . . .
H4B H 0.890394 0.151003 0.214349 0.075 Uiso 1 1 calc R U . . .
H4C H 0.909647 0.242724 0.192413 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6405(2) -0.05958(18) 0.15061(8) 0.0558(8) Uani 1 1 d . . . . .
H5A H 0.584777 -0.076966 0.161127 0.084 Uiso 1 1 calc R U . . .
H5B H 0.698808 -0.090832 0.162752 0.084 Uiso 1 1 calc R U . . .
H5C H 0.629206 -0.080862 0.127069 0.084 Uiso 1 1 calc R U . . .
C6 C 0.79469(15) 0.33876(16) 0.16024(5) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.84038(16) 0.35843(18) 0.13233(6) 0.0361(6) Uani 1 1 d D . . . .
C8 C 0.89474(17) 0.44170(19) 0.13263(6) 0.0410(6) Uani 1 1 d . . . . .
H8A H 0.927135 0.454737 0.114225 0.049 Uiso 1 1 calc R U . . .
C9 C 0.90296(17) 0.50594(19) 0.15891(7) 0.0407(6) Uani 1 1 d . . . . .
H9A H 0.940749 0.562586 0.158726 0.049 Uiso 1 1 calc R U . . .
C10 C 0.85546(17) 0.48697(18) 0.18563(6) 0.0377(6) Uani 1 1 d . . . . .
H10A H 0.860509 0.531853 0.203629 0.045 Uiso 1 1 calc R U . . .
C11 C 0.80076(15) 0.40455(16) 0.18696(5) 0.0288(5) Uani 1 1 d . . . . .
C12 C 0.8367(6) 0.2838(7) 0.10411(18) 0.0408(18) Uani 0.610(16) 1 d D U P A 1
H12A H 0.794074 0.229392 0.108721 0.049 Uiso 0.610(16) 1 calc R U P A 1
C13 C 0.7926(7) 0.3305(6) 0.07067(16) 0.068(2) Uani 0.610(16) 1 d D U P A 1
H13A H 0.728363 0.355916 0.072285 0.102 Uiso 0.610(16) 1 calc R U P A 1
H13B H 0.834452 0.383190 0.065656 0.102 Uiso 0.610(16) 1 calc R U P A 1
H13C H 0.786890 0.282530 0.052630 0.102 Uiso 0.610(16) 1 calc R U P A 1
C14 C 0.9370(7) 0.2439(7) 0.10187(16) 0.078(3) Uani 0.610(16) 1 d D U P A 1
H14A H 0.964797 0.214041 0.123379 0.116 Uiso 0.610(16) 1 calc R U P A 1
H14B H 0.931512 0.195751 0.083879 0.116 Uiso 0.610(16) 1 calc R U P A 1
H14C H 0.979075 0.296411 0.096906 0.116 Uiso 0.610(16) 1 calc R U P A 1
C12' C 0.8231(12) 0.3013(9) 0.0995(3) 0.043(4) Uiso 0.390(16) 1 d D U P A 2
H12B H 0.756486 0.273696 0.097550 0.052 Uiso 0.390(16) 1 calc R U P A 2
C13' C 0.8250(9) 0.3565(8) 0.0675(3) 0.057(3) Uiso 0.390(16) 1 d D U P A 2
H13D H 0.813083 0.312489 0.048293 0.085 Uiso 0.390(16) 1 calc R U P A 2
H13E H 0.774729 0.406200 0.064973 0.085 Uiso 0.390(16) 1 calc R U P A 2
H13F H 0.888549 0.386860 0.068530 0.085 Uiso 0.390(16) 1 calc R U P A 2
C14' C 0.8923(10) 0.2159(8) 0.1027(3) 0.062(3) Uiso 0.390(16) 1 d D U P A 2
H14D H 0.889359 0.181498 0.123750 0.093 Uiso 0.390(16) 1 calc R U P A 2
H14E H 0.873545 0.172392 0.083575 0.093 Uiso 0.390(16) 1 calc R U P A 2
H14F H 0.958408 0.238955 0.102832 0.093 Uiso 0.390(16) 1 calc R U P A 2
C15 C 0.75195(17) 0.38756(17) 0.21749(6) 0.0339(5) Uani 1 1 d . . . . .
H15A H 0.708952 0.330061 0.212770 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8264(2) 0.3665(2) 0.24897(7) 0.0620(9) Uani 1 1 d . . . . .
H16A H 0.864057 0.309444 0.245077 0.093 Uiso 1 1 calc R U . . .
H16B H 0.792946 0.354723 0.268082 0.093 Uiso 1 1 calc R U . . .
H16C H 0.869880 0.421675 0.253961 0.093 Uiso 1 1 calc R U . . .
C17 C 0.68971(18) 0.47238(19) 0.22456(7) 0.0435(6) Uani 1 1 d . . . . .
H17A H 0.731064 0.528536 0.230851 0.065 Uiso 1 1 calc R U . . .
H17B H 0.655368 0.456043 0.243065 0.065 Uiso 1 1 calc R U . . .
H17C H 0.642652 0.487163 0.204305 0.065 Uiso 1 1 calc R U . . .
C18 C 0.51538(17) 0.06311(16) 0.10921(6) 0.0352(6) Uani 1 1 d . . . . .
C19 C 0.42495(19) 0.03972(18) 0.11691(6) 0.0434(6) Uani 1 1 d D . . . .
C20 C 0.3572(2) -0.0016(2) 0.09134(8) 0.0633(9) Uani 1 1 d . . . . .
H20A H 0.295177 -0.018873 0.095930 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3785(3) -0.0177(2) 0.05992(8) 0.0689(9) Uani 1 1 d . . . . .
H21A H 0.331652 -0.046171 0.042991 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4664(2) 0.0070(3) 0.05290(8) 0.0696(10) Uani 1 1 d . . . . .
H22A H 0.480043 -0.004421 0.030926 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5373(2) 0.0487(2) 0.07698(7) 0.0517(7) Uani 1 1 d D . . . .
C24 C 0.4039(5) 0.0500(5) 0.15246(15) 0.0447(16) Uani 0.693(11) 1 d D U P B 1
H24A H 0.465578 0.065666 0.167939 0.054 Uiso 0.693(11) 1 calc R U P B 1
C25 C 0.3600(5) -0.0405(4) 0.16526(15) 0.075(2) Uani 0.693(11) 1 d D U P B 1
H25A H 0.405201 -0.094296 0.165384 0.112 Uiso 0.693(11) 1 calc R U P B 1
H25B H 0.347598 -0.029371 0.188180 0.112 Uiso 0.693(11) 1 calc R U P B 1
H25C H 0.299013 -0.055842 0.150418 0.112 Uiso 0.693(11) 1 calc R U P B 1
C26 C 0.3347(7) 0.1334(4) 0.15217(15) 0.074(2) Uani 0.693(11) 1 d D U P B 1
H26A H 0.319345 0.142442 0.174815 0.111 Uiso 0.693(11) 1 calc R U P B 1
H26B H 0.364855 0.192009 0.145210 0.111 Uiso 0.693(11) 1 calc R U P B 1
H26C H 0.275157 0.119955 0.136305 0.111 Uiso 0.693(11) 1 calc R U P B 1
C24' C 0.3915(13) 0.0731(13) 0.1495(4) 0.050(5) Uiso 0.307(11) 1 d D U P B 2
H24B H 0.434797 0.127903 0.158074 0.059 Uiso 0.307(11) 1 calc R U P B 2
C25' C 0.4138(12) -0.0074(11) 0.1762(4) 0.082(4) Uiso 0.307(11) 1 d D U P B 2
H25D H 0.480188 -0.030407 0.176856 0.123 Uiso 0.307(11) 1 calc R U P B 2
H25E H 0.406889 0.017973 0.198378 0.123 Uiso 0.307(11) 1 calc R U P B 2
H25F H 0.368476 -0.060847 0.170333 0.123 Uiso 0.307(11) 1 calc R U P B 2
C26' C 0.2899(10) 0.1098(13) 0.1479(4) 0.079(5) Uiso 0.307(11) 1 d D U P B 2
H26D H 0.279821 0.128070 0.170544 0.119 Uiso 0.307(11) 1 calc R U P B 2
H26E H 0.279856 0.165991 0.133025 0.119 Uiso 0.307(11) 1 calc R U P B 2
H26F H 0.243754 0.059246 0.139072 0.119 Uiso 0.307(11) 1 calc R U P B 2
C27 C 0.6349(3) 0.0742(5) 0.06784(13) 0.0714(16) Uani 0.805(18) 1 d D U P C 1
H27A H 0.674503 0.106625 0.087680 0.086 Uiso 0.805(18) 1 calc R U P C 1
C28 C 0.6246(5) 0.1428(5) 0.03801(17) 0.094(2) Uani 0.805(18) 1 d D U P C 1
H28A H 0.688800 0.157696 0.032818 0.140 Uiso 0.805(18) 1 calc R U P C 1
H28B H 0.585002 0.112652 0.018379 0.140 Uiso 0.805(18) 1 calc R U P C 1
H28C H 0.593360 0.202285 0.043627 0.140 Uiso 0.805(18) 1 calc R U P C 1
C29 C 0.6882(7) -0.0173(6) 0.0600(3) 0.120(3) Uani 0.805(18) 1 d D U P C 1
H29A H 0.751007 0.000123 0.054179 0.180 Uiso 0.805(18) 1 calc R U P C 1
H29B H 0.698142 -0.059188 0.079887 0.180 Uiso 0.805(18) 1 calc R U P C 1
H29C H 0.649408 -0.051158 0.041068 0.180 Uiso 0.805(18) 1 calc R U P C 1
C27' C 0.6334(14) 0.080(2) 0.0678(8) 0.092(6) Uiso 0.195(18) 1 d D U P C 2
H27B H 0.653235 0.137757 0.082239 0.110 Uiso 0.195(18) 1 calc R U P C 2
C28' C 0.628(3) 0.116(3) 0.0318(6) 0.083(6) Uiso 0.195(18) 1 d D U P C 2
H28D H 0.692660 0.134596 0.028065 0.124 Uiso 0.195(18) 1 calc R U P C 2
H28E H 0.603035 0.064345 0.016056 0.124 Uiso 0.195(18) 1 calc R U P C 2
H28F H 0.584487 0.171454 0.028018 0.124 Uiso 0.195(18) 1 calc R U P C 2
C29' C 0.7181(18) 0.0103(19) 0.0756(8) 0.085(6) Uiso 0.195(18) 1 d D U P C 2
H29D H 0.775578 0.038528 0.068548 0.127 Uiso 0.195(18) 1 calc R U P C 2
H29E H 0.731533 -0.002686 0.099840 0.127 Uiso 0.195(18) 1 calc R U P C 2
H29F H 0.701641 -0.050019 0.063337 0.127 Uiso 0.195(18) 1 calc R U P C 2
N31 N 0.40357(12) 0.39505(12) 0.21904(4) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.41969(14) 0.46662(15) 0.24129(5) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.44856(14) 0.55926(15) 0.23337(5) 0.0241(5) Uani 1 1 d . . . . .
H32A H 0.471707 0.598757 0.252272 0.029 Uiso 1 1 calc R U . . .
C33 C 0.44859(14) 0.60259(15) 0.20202(5) 0.0248(5) Uani 1 1 d . . . . .
N33 N 0.43486(12) 0.55583(12) 0.17288(4) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.40292(18) 0.45244(17) 0.27715(5) 0.0350(5) Uani 1 1 d . . . . .
H34A H 0.333480 0.456626 0.277816 0.052 Uiso 1 1 calc R U . . .
H34B H 0.437360 0.502454 0.291605 0.052 Uiso 1 1 calc R U . . .
H34C H 0.427079 0.389057 0.285244 0.052 Uiso 1 1 calc R U . . .
C35 C 0.46119(18) 0.71100(17) 0.20283(6) 0.0391(6) Uani 1 1 d . . . . .
H35A H 0.488765 0.731604 0.183196 0.059 Uiso 1 1 calc R U . . .
H35B H 0.504833 0.729536 0.223493 0.059 Uiso 1 1 calc R U . . .
H35C H 0.398119 0.741861 0.202341 0.059 Uiso 1 1 calc R U . . .
C36 C 0.36916(15) 0.30502(15) 0.23025(5) 0.0244(5) Uani 1 1 d . . . . .
C37 C 0.26919(16) 0.28616(16) 0.22492(5) 0.0296(5) Uani 1 1 d . . . . .
C38 C 0.23806(18) 0.19916(17) 0.23633(6) 0.0394(6) Uani 1 1 d . . . . .
H38A H 0.170707 0.185499 0.232946 0.047 Uiso 1 1 calc R U . . .
C39 C 0.30219(19) 0.13231(18) 0.25240(7) 0.0434(6) Uani 1 1 d . . . . .
H39A H 0.279114 0.074363 0.260699 0.052 Uiso 1 1 calc R U . . .
C40 C 0.40001(19) 0.15012(17) 0.25634(6) 0.0406(6) Uani 1 1 d . . . . .
H40A H 0.444105 0.103003 0.266869 0.049 Uiso 1 1 calc R U . . .
C41 C 0.43593(16) 0.23547(16) 0.24528(5) 0.0307(5) Uani 1 1 d . . . . .
C42 C 0.19450(16) 0.35601(17) 0.20699(6) 0.0344(5) Uani 1 1 d . . . . .
H42A H 0.228859 0.416196 0.202255 0.041 Uiso 1 1 calc R U . . .
C43 C 0.14396(18) 0.3143(2) 0.17311(7) 0.0488(7) Uani 1 1 d . . . . .
H43A H 0.192238 0.301459 0.158687 0.073 Uiso 1 1 calc R U . . .
H43B H 0.096356 0.360619 0.161969 0.073 Uiso 1 1 calc R U . . .
H43C H 0.111128 0.254251 0.177127 0.073 Uiso 1 1 calc R U . . .
C44 C 0.11827(18) 0.3826(2) 0.22842(7) 0.0464(7) Uani 1 1 d . . . . .
H44A H 0.080120 0.325444 0.231815 0.070 Uiso 1 1 calc R U . . .
H44B H 0.075439 0.432282 0.216867 0.070 Uiso 1 1 calc R U . . .
H44C H 0.150353 0.406971 0.250306 0.070 Uiso 1 1 calc R U . . .
C45 C 0.54467(16) 0.25068(17) 0.25003(6) 0.0341(5) Uani 1 1 d . . . . .
H45A H 0.556864 0.313013 0.239093 0.041 Uiso 1 1 calc R U . . .
C46 C 0.59022(19) 0.2571(2) 0.28750(6) 0.0498(7) Uani 1 1 d . . . . .
H46A H 0.564546 0.313524 0.297606 0.075 Uiso 1 1 calc R U . . .
H46B H 0.660649 0.262978 0.289575 0.075 Uiso 1 1 calc R U . . .
H46C H 0.574476 0.198915 0.299186 0.075 Uiso 1 1 calc R U . . .
C47 C 0.59298(19) 0.17084(18) 0.23279(6) 0.0437(6) Uani 1 1 d . . . . .
H47A H 0.581795 0.108842 0.243036 0.066 Uiso 1 1 calc R U . . .
H47B H 0.662720 0.183084 0.235514 0.066 Uiso 1 1 calc R U . . .
H47C H 0.565415 0.169370 0.208742 0.066 Uiso 1 1 calc R U . . .
C48 C 0.41277(16) 0.61107(16) 0.14218(5) 0.0288(5) Uani 1 1 d . . . . .
C49 C 0.48314(17) 0.62194(17) 0.12149(6) 0.0367(6) Uani 1 1 d . . . . .
C50 C 0.4587(2) 0.6742(2) 0.09186(7) 0.0553(8) Uani 1 1 d . . . . .
H50A H 0.505389 0.682595 0.077543 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3685(2) 0.7138(2) 0.08289(7) 0.0624(9) Uani 1 1 d . . . . .
H51A H 0.353562 0.749709 0.062611 0.075 Uiso 1 1 calc R U . . .
C52 C 0.2998(2) 0.7019(2) 0.10301(7) 0.0535(8) Uani 1 1 d . . . . .
H52A H 0.237190 0.728644 0.096244 0.064 Uiso 1 1 calc R U . . .
C53 C 0.32014(17) 0.65126(18) 0.13316(6) 0.0374(6) Uani 1 1 d . . . . .
C54 C 0.58510(18) 0.58263(19) 0.13146(7) 0.0430(6) Uani 1 1 d . . . . .
H54A H 0.582574 0.531334 0.148687 0.052 Uiso 1 1 calc R U . . .
C55 C 0.6539(2) 0.6596(3) 0.14779(9) 0.0748(10) Uani 1 1 d . . . . .
H55A H 0.656776 0.712027 0.131724 0.112 Uiso 1 1 calc R U . . .
H55B H 0.718603 0.631967 0.154471 0.112 Uiso 1 1 calc R U . . .
H55C H 0.630813 0.684687 0.167755 0.112 Uiso 1 1 calc R U . . .
C56 C 0.6246(2) 0.5369(2) 0.10228(8) 0.0614(8) Uani 1 1 d . . . . .
H56A H 0.576604 0.492031 0.090427 0.092 Uiso 1 1 calc R U . . .
H56B H 0.684367 0.502002 0.110945 0.092 Uiso 1 1 calc R U . . .
H56C H 0.638200 0.587107 0.086670 0.092 Uiso 1 1 calc R U . . .
C57 C 0.24135(17) 0.6394(2) 0.15466(7) 0.0468(7) Uani 1 1 d . . . . .
H57A H 0.272643 0.613587 0.177053 0.056 Uiso 1 1 calc R U . . .
C58 C 0.1666(2) 0.5666(2) 0.13904(10) 0.0735(10) Uani 1 1 d . . . . .
H58A H 0.134575 0.589891 0.116981 0.110 Uiso 1 1 calc R U . . .
H58B H 0.118320 0.557614 0.153758 0.110 Uiso 1 1 calc R U . . .
H58C H 0.198488 0.505086 0.136263 0.110 Uiso 1 1 calc R U . . .
C59 C 0.1918(2) 0.7341(2) 0.16094(9) 0.0672(9) Uani 1 1 d . . . . .
H59A H 0.240521 0.780217 0.171503 0.101 Uiso 1 1 calc R U . . .
H59B H 0.144642 0.722560 0.175895 0.101 Uiso 1 1 calc R U . . .
H59C H 0.158580 0.760100 0.139455 0.101 Uiso 1 1 calc R U . . .
C60 C 0.4516(4) 0.3216(4) 0.08130(18) 0.0363(14) Uani 0.589(17) 1 d D U P D 1
C61 C 0.2970(7) 0.3733(4) 0.10207(10) 0.0423(17) Uani 0.589(17) 1 d D U P D 1
H61A H 0.229698 0.386075 0.099998 0.051 Uiso 0.589(17) 1 calc R U P D 1
C60' C 0.4709(8) 0.3184(6) 0.0709(3) 0.045(3) Uiso 0.411(17) 1 d D U P D 2
H60B H 0.499484 0.313824 0.051209 0.054 Uiso 0.411(17) 1 calc R U P D 2
C61' C 0.3391(11) 0.3642(7) 0.1021(2) 0.051(3) Uiso 0.411(17) 1 d D U P D 2
O60 O 0.53207(12) 0.30146(13) 0.09654(4) 0.0406(4) Uani 1 1 d D . . . .
O61 O 0.34066(12) 0.37497(13) 0.13239(4) 0.0452(4) Uani 1 1 d D . . . .
C62 C 0.3189(2) 0.3274(2) 0.00288(6) 0.0502(7) Uani 1 1 d . . . . .
C63 C 0.3036(2) 0.4268(2) 0.00790(7) 0.0596(8) Uani 1 1 d . . . . .
C64 C 0.2226(2) 0.4361(3) 0.02372(7) 0.0669(9) Uani 1 1 d . . . . .
C65 C 0.1865(2) 0.3418(3) 0.02818(7) 0.0652(10) Uani 1 1 d . . . . .
C66 C 0.2451(2) 0.2751(2) 0.01457(6) 0.0536(8) Uani 1 1 d . . . . .
C67 C 0.3953(2) 0.2851(3) -0.01520(7) 0.0783(11) Uani 1 1 d . . . . .
H67A H 0.452184 0.327203 -0.012094 0.117 Uiso 1 1 calc R U . . .
H67B H 0.369272 0.279405 -0.039291 0.117 Uiso 1 1 calc R U . . .
H67C H 0.413877 0.221372 -0.005946 0.117 Uiso 1 1 calc R U . . .
C68 C 0.3606(3) 0.5089(3) -0.00333(10) 0.1052(15) Uani 1 1 d . . . . .
H68A H 0.427669 0.488610 -0.003001 0.158 Uiso 1 1 calc R U . . .
H68B H 0.359425 0.563586 0.011968 0.158 Uiso 1 1 calc R U . . .
H68C H 0.331704 0.528085 -0.026253 0.158 Uiso 1 1 calc R U . . .
C69 C 0.1759(3) 0.5289(3) 0.03195(10) 0.1200(18) Uani 1 1 d . . . . .
H69A H 0.124966 0.546754 0.013180 0.180 Uiso 1 1 calc R U . . .
H69B H 0.224855 0.579926 0.035612 0.180 Uiso 1 1 calc R U . . .
H69C H 0.147666 0.520429 0.052413 0.180 Uiso 1 1 calc R U . . .
C70 C 0.0956(2) 0.3181(4) 0.04203(10) 0.1152(18) Uani 1 1 d . . . . .
H70A H 0.098870 0.251438 0.050030 0.173 Uiso 1 1 calc R U . . .
H70B H 0.039137 0.326026 0.024242 0.173 Uiso 1 1 calc R U . . .
H70C H 0.090002 0.361421 0.060787 0.173 Uiso 1 1 calc R U . . .
C71 C 0.2301(3) 0.1686(3) 0.01128(9) 0.0851(12) Uani 1 1 d . . . . .
H71A H 0.198193 0.145438 0.029608 0.128 Uiso 1 1 calc R U . . .
H71B H 0.292904 0.136576 0.012514 0.128 Uiso 1 1 calc R U . . .
H71C H 0.189476 0.154136 -0.010420 0.128 Uiso 1 1 calc R U . . .
C81 C 0.3572(3) 0.3230(3) 0.47851(10) 0.0828(11) Uani 1 1 d . . . . .
H81A H 0.330095 0.349905 0.456441 0.124 Uiso 1 1 calc R U . . .
H81B H 0.305385 0.292871 0.488443 0.124 Uiso 1 1 calc R U . . .
H81C H 0.406152 0.274596 0.475824 0.124 Uiso 1 1 calc R U . . .
C82 C 0.4026(3) 0.4012(3) 0.50106(10) 0.0831(11) Uani 1 1 d . . . . .
H82A H 0.350359 0.443277 0.506432 0.100 Uiso 1 1 calc R U . . .
H82B H 0.434401 0.371563 0.522445 0.100 Uiso 1 1 calc R U . . .
C83 C 0.4742(2) 0.4622(2) 0.48844(8) 0.0672(9) Uani 1 1 d . . . . .
H83A H 0.441058 0.494889 0.467842 0.081 Uiso 1 1 calc R U . . .
H83B H 0.523883 0.419448 0.481565 0.081 Uiso 1 1 calc R U . . .
C91 C 1.0458(10) 0.9941(10) 0.1202(5) 0.139(4) Uani 0.649(7) 1 d D U P E 1
H91A H 1.013990 1.033793 0.101421 0.208 Uiso 0.649(7) 1 calc R U P E 1
H91B H 1.103993 0.964628 0.114163 0.208 Uiso 0.649(7) 1 calc R U P E 1
H91C H 1.063827 1.034406 0.140233 0.208 Uiso 0.649(7) 1 calc R U P E 1
C92 C 0.9777(6) 0.9168(6) 0.12747(16) 0.103(3) Uani 0.649(7) 1 d D U P E 1
H92A H 0.918077 0.947241 0.132695 0.124 Uiso 0.649(7) 1 calc R U P E 1
H92B H 1.008175 0.880756 0.147696 0.124 Uiso 0.649(7) 1 calc R U P E 1
C93 C 0.9500(4) 0.8464(4) 0.09845(14) 0.082(2) Uani 0.649(7) 1 d D U P E 1
H93A H 0.912998 0.880911 0.078916 0.098 Uiso 0.649(7) 1 calc R U P E 1
H93B H 1.009630 0.820716 0.091597 0.098 Uiso 0.649(7) 1 calc R U P E 1
C94 C 0.8904(5) 0.7644(5) 0.10776(15) 0.105(3) Uani 0.649(7) 1 d D . P E 1
H94A H 0.834398 0.791365 0.116663 0.126 Uiso 0.649(7) 1 calc R U P E 1
H94B H 0.929959 0.727990 0.126272 0.126 Uiso 0.649(7) 1 calc R U P E 1
C95 C 0.8529(5) 0.6952(6) 0.08001(19) 0.109(3) Uani 0.649(7) 1 d D U P E 1
H95A H 0.815020 0.645417 0.089612 0.131 Uiso 0.649(7) 1 calc R U P E 1
H95B H 0.807071 0.730721 0.062932 0.131 Uiso 0.649(7) 1 calc R U P E 1
C96 C 0.9213(8) 0.6460(8) 0.0625(2) 0.096(3) Uani 0.649(7) 1 d D U P E 1
H96A H 0.970217 0.613477 0.078951 0.144 Uiso 0.649(7) 1 calc R U P E 1
H96B H 0.952858 0.692914 0.049800 0.144 Uiso 0.649(7) 1 calc R U P E 1
H96C H 0.886783 0.598451 0.046958 0.144 Uiso 0.649(7) 1 calc R U P E 1
C91' C 1.0467(18) 0.975(2) 0.1170(12) 0.148(8) Uiso 0.351(7) 1 d D U P E 2
H91F H 1.055592 1.044453 0.118084 0.222 Uiso 0.351(7) 1 calc R U P E 2
H91G H 1.086897 0.944613 0.136513 0.222 Uiso 0.351(7) 1 calc R U P E 2
H91H H 1.065835 0.950050 0.096238 0.222 Uiso 0.351(7) 1 calc R U P E 2
C92' C 0.9450(13) 0.9516(10) 0.1170(5) 0.144(7) Uiso 0.351(7) 1 d D U P E 2
H91D H 0.906807 0.985934 0.097712 0.173 Uiso 0.351(7) 1 calc R U P E 2
H91E H 0.927712 0.980538 0.137686 0.173 Uiso 0.351(7) 1 calc R U P E 2
C93' C 0.9094(11) 0.8510(9) 0.1155(4) 0.111(5) Uiso 0.351(7) 1 d D U P E 2
H93C H 0.929894 0.822781 0.138197 0.134 Uiso 0.351(7) 1 calc R U P E 2
H93D H 0.837834 0.853868 0.111684 0.134 Uiso 0.351(7) 1 calc R U P E 2
C94' C 0.9369(11) 0.7816(9) 0.0908(4) 0.101(5) Uiso 0.351(7) 1 d D U P E 2
H94C H 0.927614 0.816302 0.069058 0.121 Uiso 0.351(7) 1 calc R U P E 2
H94D H 1.007605 0.772319 0.097429 0.121 Uiso 0.351(7) 1 calc R U P E 2
C95' C 0.8981(15) 0.6883(11) 0.0833(6) 0.132(7) Uiso 0.351(7) 1 d D U P E 2
H95C H 0.828170 0.697558 0.074804 0.159 Uiso 0.351(7) 1 calc R U P E 2
H95D H 0.902632 0.654737 0.105207 0.159 Uiso 0.351(7) 1 calc R U P E 2
C96' C 0.933(2) 0.6186(16) 0.0600(7) 0.124(7) Uiso 0.351(7) 1 d D U P E 2
H96D H 0.894365 0.559508 0.059054 0.186 Uiso 0.351(7) 1 calc R U P E 2
H96E H 0.925860 0.646826 0.037391 0.186 Uiso 0.351(7) 1 calc R U P E 2
H96F H 1.001070 0.603574 0.068100 0.186 Uiso 0.351(7) 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'
Rh Rh -1.1178 0.9187 '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' Rh1 C60' 86.4(4) . . ?
C60 Rh1 C61 88.4(2) . . ?
C61' Rh1 C62 174.0(4) . . ?
C60 Rh1 C62 114.3(3) . . ?
C60' Rh1 C62 98.6(4) . . ?
C61 Rh1 C62 156.6(3) . . ?
C61' Rh1 C65 114.4(5) . . ?
C60 Rh1 C65 163.3(2) . . ?
C60' Rh1 C65 154.8(4) . . ?
C61 Rh1 C65 96.7(3) . . ?
C62 Rh1 C65 59.93(10) . . ?
C61' Rh1 C66 138.3(4) . . ?
C60 Rh1 C66 129.8(2) . . ?
C60' Rh1 C66 118.9(4) . . ?
C61 Rh1 C66 124.6(2) . . ?
C62 Rh1 C66 35.96(10) . . ?
C65 Rh1 C66 35.96(11) . . ?
C61' Rh1 C64 117.3(5) . . ?
C60 Rh1 C64 157.4(2) . . ?
C60' Rh1 C64 145.9(4) . . ?
C61 Rh1 C64 101.2(3) . . ?
C62 Rh1 C64 59.77(11) . . ?
C65 Rh1 C64 36.36(12) . . ?
C66 Rh1 C64 60.10(12) . . ?
C61' Rh1 C63 144.4(4) . . ?
C60 Rh1 C63 126.3(3) . . ?
C60' Rh1 C63 111.7(4) . . ?
C61 Rh1 C63 133.0(2) . . ?
C62 Rh1 C63 36.05(11) . . ?
C65 Rh1 C63 59.74(12) . . ?
C66 Rh1 C63 59.87(11) . . ?
C64 Rh1 C63 35.33(11) . . ?
O60 Mg1 N3 103.22(8) . . ?
O60 Mg1 N1 126.76(8) . . ?
N3 Mg1 N1 93.65(8) . . ?
O60 Mg1 Mg2 83.83(6) . . ?
N3 Mg1 Mg2 130.61(6) . . ?
N1 Mg1 Mg2 121.25(6) . . ?
O61 Mg2 N31 121.51(8) . . ?
O61 Mg2 N33 105.44(8) . . ?
N31 Mg2 N33 94.24(7) . . ?
O61 Mg2 Mg1 86.78(6) . . ?
N31 Mg2 Mg1 121.28(5) . . ?
N33 Mg2 Mg1 129.16(5) . . ?
C1 N1 C6 118.74(18) . . ?
C1 N1 Mg1 120.69(15) . . ?
C6 N1 Mg1 120.57(13) . . ?
N1 C1 C2 125.1(2) . . ?
N1 C1 C4 120.4(2) . . ?
C2 C1 C4 114.5(2) . . ?
C1 C2 C3 129.5(2) . . ?
N3 C3 C2 123.6(2) . . ?
N3 C3 C5 120.7(2) . . ?
C2 C3 C5 115.6(2) . . ?
C3 N3 C18 117.43(19) . . ?
C3 N3 Mg1 121.68(15) . . ?
C18 N3 Mg1 120.80(14) . . ?
C11 C6 C7 120.5(2) . . ?
C11 C6 N1 120.57(19) . . ?
C7 C6 N1 118.91(19) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C12' 116.7(6) . . ?
C6 C7 C12' 124.2(7) . . ?
C8 C7 C12 121.5(4) . . ?
C6 C7 C12 119.7(4) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 C10 119.1(2) . . ?
C9 C10 C11 122.0(2) . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C15 119.1(2) . . ?
C6 C11 C15 122.7(2) . . ?
C13 C12 C14 109.9(5) . . ?
C13 C12 C7 108.8(6) . . ?
C14 C12 C7 111.9(5) . . ?
C13' C12' C7 116.9(10) . . ?
C13' C12' C14' 111.4(10) . . ?
C7 C12' C14' 109.1(9) . . ?
C17 C15 C11 112.4(2) . . ?
C17 C15 C16 109.0(2) . . ?
C11 C15 C16 111.3(2) . . ?
C19 C18 C23 121.6(2) . . ?
C19 C18 N3 120.1(2) . . ?
C23 C18 N3 118.2(2) . . ?
C18 C19 C20 117.5(2) . . ?
C18 C19 C24 121.2(3) . . ?
C20 C19 C24 121.1(3) . . ?
C18 C19 C24' 122.7(8) . . ?
C20 C19 C24' 118.9(8) . . ?
C21 C20 C19 121.4(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 121.8(3) . . ?
C22 C23 C18 117.6(3) . . ?
C22 C23 C27 119.7(3) . . ?
C18 C23 C27 122.7(3) . . ?
C22 C23 C27' 120.5(13) . . ?
C18 C23 C27' 121.8(13) . . ?
C26 C24 C19 107.0(5) . . ?
C26 C24 C25 109.9(5) . . ?
C19 C24 C25 113.2(5) . . ?
C26' C24' C19 119.4(13) . . ?
C26' C24' C25' 110.7(11) . . ?
C19 C24' C25' 108.7(11) . . ?
C23 C27 C28 111.7(5) . . ?
C23 C27 C29 110.2(5) . . ?
C28 C27 C29 110.0(4) . . ?
C23 C27' C28' 115(2) . . ?
C23 C27' C29' 117(2) . . ?
C28' C27' C29' 108.4(15) . . ?
C31 N31 C36 117.76(16) . . ?
C31 N31 Mg2 121.35(14) . . ?
C36 N31 Mg2 120.78(12) . . ?
N31 C31 C32 123.76(18) . . ?
N31 C31 C34 120.51(19) . . ?
C32 C31 C34 115.68(18) . . ?
C33 C32 C31 130.14(19) . . ?
N33 C33 C32 124.4(2) . . ?
N33 C33 C35 120.34(19) . . ?
C32 C33 C35 115.22(19) . . ?
C33 N33 C48 118.31(18) . . ?
C33 N33 Mg2 120.76(14) . . ?
C48 N33 Mg2 120.74(14) . . ?
C37 C36 C41 120.7(2) . . ?
C37 C36 N31 119.46(18) . . ?
C41 C36 N31 119.84(18) . . ?
C38 C37 C36 118.2(2) . . ?
C38 C37 C42 119.0(2) . . ?
C36 C37 C42 122.85(19) . . ?
C39 C38 C37 121.8(2) . . ?
C40 C39 C38 119.4(2) . . ?
C39 C40 C41 121.6(2) . . ?
C40 C41 C36 118.2(2) . . ?
C40 C41 C45 119.2(2) . . ?
C36 C41 C45 122.54(19) . . ?
C37 C42 C44 112.2(2) . . ?
C37 C42 C43 110.9(2) . . ?
C44 C42 C43 109.3(2) . . ?
C41 C45 C47 110.7(2) . . ?
C41 C45 C46 111.9(2) . . ?
C47 C45 C46 110.2(2) . . ?
C49 C48 C53 121.1(2) . . ?
C49 C48 N33 119.70(19) . . ?
C53 C48 N33 119.22(19) . . ?
C50 C49 C48 118.1(2) . . ?
C50 C49 C54 120.0(2) . . ?
C48 C49 C54 121.9(2) . . ?
C51 C50 C49 121.3(2) . . ?
C52 C51 C50 120.3(2) . . ?
C51 C52 C53 121.1(2) . . ?
C52 C53 C48 118.1(2) . . ?
C52 C53 C57 119.4(2) . . ?
C48 C53 C57 122.5(2) . . ?
C55 C54 C49 111.2(2) . . ?
C55 C54 C56 110.1(2) . . ?
C49 C54 C56 113.3(2) . . ?
C58 C57 C53 110.7(2) . . ?
C58 C57 C59 110.0(2) . . ?
C53 C57 C59 113.2(2) . . ?
O60 C60 Rh1 179.7(7) . . ?
O61 C61 Rh1 134.0(7) . . ?
O60 C60' Rh1 139.0(11) . . ?
O61 C61' Rh1 179.2(8) . . ?
C60 O60 Mg1 139.6(4) . . ?
C60' O60 Mg1 161.8(6) . . ?
C61' O61 Mg2 137.7(7) . . ?
C61 O61 Mg2 160.0(4) . . ?
C66 C62 C63 108.6(3) . . ?
C66 C62 C67 125.4(3) . . ?
C63 C62 C67 125.8(3) . . ?
C66 C62 Rh1 72.78(14) . . ?
C63 C62 Rh1 73.32(15) . . ?
C67 C62 Rh1 124.65(19) . . ?
C64 C63 C62 108.0(3) . . ?
C64 C63 C68 125.4(4) . . ?
C62 C63 C68 126.6(3) . . ?
C64 C63 Rh1 72.00(17) . . ?
C62 C63 Rh1 70.63(15) . . ?
C68 C63 Rh1 125.4(2) . . ?
C63 C64 C65 107.7(3) . . ?
C63 C64 C69 126.5(4) . . ?
C65 C64 C69 125.6(4) . . ?
C63 C64 Rh1 72.66(17) . . ?
C65 C64 Rh1 70.86(17) . . ?
C69 C64 Rh1 126.0(2) . . ?
C66 C65 C64 108.3(3) . . ?
C66 C65 C70 125.6(4) . . ?
C64 C65 C70 125.9(4) . . ?
C66 C65 Rh1 72.73(15) . . ?
C64 C65 Rh1 72.78(16) . . ?
C70 C65 Rh1 124.7(2) . . ?
C62 C66 C65 107.3(3) . . ?
C62 C66 C71 125.5(3) . . ?
C65 C66 C71 127.1(3) . . ?
C62 C66 Rh1 71.25(15) . . ?
C65 C66 Rh1 71.31(15) . . ?
C71 C66 Rh1 125.1(2) . . ?
C83 C82 C81 117.2(3) . . ?
C82 C83 C83 118.3(4) . 3_666 ?
C91 C92 C93 113.5(9) . . ?
C94 C93 C92 112.2(6) . . ?
C93 C94 C95 116.2(5) . . ?
C96 C95 C94 119.1(6) . . ?
C91' C92' C93' 121.8(14) . . ?
C94' C93' C92' 121.2(12) . . ?
C95' C94' C93' 127.1(14) . . ?
C94' C95' C96' 125.1(16) . . ?
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
Rh1 C61' 1.721(9) . ?
Rh1 C60 1.737(5) . ?
Rh1 C60' 1.903(10) . ?
Rh1 C61 1.920(6) . ?
Rh1 C62 2.274(2) . ?
Rh1 C65 2.275(3) . ?
Rh1 C66 2.294(3) . ?
Rh1 C64 2.301(3) . ?
Rh1 C63 2.309(3) . ?
Mg1 O60 1.9754(17) . ?
Mg1 N3 2.0367(19) . ?
Mg1 N1 2.0424(18) . ?
Mg1 Mg2 3.5023(10) . ?
Mg2 O61 1.9325(17) . ?
Mg2 N31 2.0355(17) . ?
Mg2 N33 2.0410(18) . ?
N1 C1 1.327(3) . ?
N1 C6 1.440(3) . ?
C1 C2 1.397(3) . ?
C1 C4 1.522(3) . ?
C2 C3 1.403(3) . ?
C3 N3 1.332(3) . ?
C3 C5 1.517(3) . ?
N3 C18 1.449(3) . ?
C6 C11 1.404(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.385(3) . ?
C7 C12' 1.525(12) . ?
C7 C12 1.534(6) . ?
C8 C9 1.375(4) . ?
C9 C10 1.383(3) . ?
C10 C11 1.385(3) . ?
C11 C15 1.523(3) . ?
C12 C13 1.528(8) . ?
C12 C14 1.529(8) . ?
C12' C13' 1.504(12) . ?
C12' C14' 1.525(11) . ?
C15 C17 1.522(3) . ?
C15 C16 1.528(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.400(4) . ?
C19 C24 1.516(5) . ?
C19 C24' 1.537(13) . ?
C20 C21 1.367(4) . ?
C21 C22 1.353(4) . ?
C22 C23 1.392(4) . ?
C23 C27 1.518(5) . ?
C23 C27' 1.522(17) . ?
C24 C26 1.511(7) . ?
C24 C25 1.529(7) . ?
C24' C26' 1.504(13) . ?
C24' C25' 1.549(13) . ?
C27 C28 1.522(6) . ?
C27 C29 1.535(7) . ?
C27' C28' 1.521(15) . ?
C27' C29' 1.527(16) . ?
N31 C31 1.333(3) . ?
N31 C36 1.442(3) . ?
C31 C32 1.403(3) . ?
C31 C34 1.515(3) . ?
C32 C33 1.399(3) . ?
C33 N33 1.327(3) . ?
C33 C35 1.518(3) . ?
N33 C48 1.444(3) . ?
C36 C37 1.406(3) . ?
C36 C41 1.409(3) . ?
C37 C38 1.390(3) . ?
C37 C42 1.518(3) . ?
C38 C39 1.376(4) . ?
C39 C40 1.376(3) . ?
C40 C41 1.392(3) . ?
C41 C45 1.519(3) . ?
C42 C44 1.528(3) . ?
C42 C43 1.540(3) . ?
C45 C47 1.527(3) . ?
C45 C46 1.538(3) . ?
C48 C49 1.403(3) . ?
C48 C53 1.404(3) . ?
C49 C50 1.389(3) . ?
C49 C54 1.519(3) . ?
C50 C51 1.370(4) . ?
C51 C52 1.369(4) . ?
C52 C53 1.391(3) . ?
C53 C57 1.523(3) . ?
C54 C55 1.515(4) . ?
C54 C56 1.520(4) . ?
C57 C58 1.515(4) . ?
C57 C59 1.530(4) . ?
C60 O60 1.222(5) . ?
C61 O61 1.270(5) . ?
C60' O60 1.247(9) . ?
C61' O61 1.226(9) . ?
C62 C66 1.410(4) . ?
C62 C63 1.419(4) . ?
C62 C67 1.512(4) . ?
C63 C64 1.399(4) . ?
C63 C68 1.506(5) . ?
C64 C65 1.428(5) . ?
C64 C69 1.509(5) . ?
C65 C66 1.411(4) . ?
C65 C70 1.511(4) . ?
C66 C71 1.498(4) . ?
C81 C82 1.490(5) . ?
C82 C83 1.468(5) . ?
C83 C83 1.507(6) 3_666 ?
C91 C92 1.499(11) . ?
C92 C93 1.524(8) . ?
C93 C94 1.498(7) . ?
C94 C95 1.501(8) . ?
C95 C96 1.453(9) . ?
C91' C92' 1.462(14) . ?
C92' C93' 1.483(12) . ?
C93' C94' 1.482(12) . ?
C94' C95' 1.420(12) . ?
C95' C96' 1.489(13) . ?
