#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:40:52 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703884.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_7703884
loop_
_publ_author_name
'Gyton, Matthew R.'
'Leverett, Anthony R.'
'Cole, Marcus L.'
'McKay, Alasdair I.'
_publ_section_title
;
 Bulky bis(aryl)triazenides: just aspiring amidinates? A structural and
 spectroscopic study.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5653
_journal_page_last               5661
_journal_paper_doi               10.1039/d0dt00285b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C81 H105 Cl Li N6 O6 Rh3'
_chemical_formula_sum            'C81 H105 Cl Li N6 O6 Rh3'
_chemical_formula_weight         1609.82
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-14 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.098(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.876(3)
_cell_length_b                   26.438(3)
_cell_length_c                   22.979(2)
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.662
_cell_measurement_theta_min      2.393
_cell_volume                     19187(3)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            96613
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.813
_diffrn_reflns_theta_max         20.813
_diffrn_reflns_theta_min         2.393
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1354 before and 0.0808 after correction. The Ratio of minimum to maximum transmission is 0.9027. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         10018
_refine_ls_number_restraints     935
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0589
_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)+(0.1152P)²+25.2332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6601
_reflns_number_total             10018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00285b2.cif
_cod_data_source_block           2LiCl
_cod_depositor_comments
'Adding full bibliography for 7703878--7703902.cif.'
_cod_database_code               7703884
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C61(H61), C64(H64), C34(H34), C47(H47), C77(H77), C23(H23), C7(H7), C74(H74),
 C50(H50), C10(H10), C20(H20), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C59(H59), C40(H40), C57(H57), C58(H58), C18(H18), C67(H67), C45(H45),
 C44(H44), C5(H5), C71(H71), C43(H43), C70(H70), C72(H72), C4(H4), C13(H13),
 C17(H17), C30(H30), C3(H3), C16(H16), C32(H32), C31(H31)
3.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C36(H36A,H36B,H36C), C9(H9A,H9B,
 H9C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C8(H8A,H8B,H8C), C79(H79A,H79B,
 H79C), C78(H78A,H78B,H78C), C49(H49A,H49B,H49C), C11(H11A,H11B,H11C), C35(H35A,
 H35B,H35C), C51(H51A,H51B,H51C), C75(H75A,H75B,H75C), C52(H52A,H52B,H52C),
 C48(H48A,H48B,H48C), C76(H76A,H76B,H76C), C12(H12A,H12B,H12C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C39(H39A,
 H39B,H39C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.76544(3) 0.43961(3) 0.79871(4) 0.0455(3) Uani 1 1 d . U . . .
Rh2 Rh 0.78754(3) 0.34253(3) 0.80751(3) 0.0451(3) Uani 1 1 d . U . . .
Rh3 Rh 0.84410(2) 0.41227(3) 0.87406(3) 0.0435(3) Uani 1 1 d . U . . .
Cl1 Cl 0.81597(8) 0.40675(8) 0.74986(11) 0.0506(7) Uani 1 1 d . U . . .
O3 O 0.7542(2) 0.3197(2) 0.8994(3) 0.0493(16) Uani 1 1 d . U . . .
O5 O 0.8314(2) 0.3955(2) 0.9873(3) 0.0473(16) Uani 1 1 d . U . . .
O1 O 0.7388(2) 0.4445(2) 0.9013(3) 0.0531(17) Uani 1 1 d . U . . .
O4 O 0.8701(2) 0.3010(2) 0.9101(3) 0.0595(19) Uani 1 1 d . U . . .
O6 O 0.8224(2) 0.5209(2) 0.8892(3) 0.0590(18) Uani 1 1 d . U . . .
N6 N 0.8977(2) 0.4216(2) 1.0052(3) 0.0448(18) Uani 1 1 d . U . . .
N4 N 0.7516(2) 0.2550(3) 0.8331(3) 0.0461(19) Uani 1 1 d . U . . .
N5 N 0.9078(2) 0.4372(2) 0.9156(4) 0.0433(18) Uani 1 1 d . U . . .
O2 O 0.6927(2) 0.3666(2) 0.7381(3) 0.064(2) Uani 1 1 d . U . . .
N1 N 0.7248(2) 0.4936(2) 0.7355(3) 0.0447(18) Uani 1 1 d . U . . .
N2 N 0.7075(3) 0.5015(3) 0.8202(4) 0.053(2) Uani 1 1 d . U . . .
N3 N 0.7804(2) 0.2725(3) 0.7629(3) 0.0476(19) Uani 1 1 d . U . . .
C60 C 0.9441(3) 0.4313(4) 0.8460(4) 0.050(2) Uani 1 1 d . U . . .
C55 C 0.9311(3) 0.4615(3) 0.8851(4) 0.044(2) Uani 1 1 d . U . . .
C61 C 0.9240(3) 0.5475(3) 0.9322(4) 0.049(2) Uani 1 1 d . U . . .
H61 H 0.903819 0.527212 0.943372 0.059 Uiso 1 1 calc R . . . .
C64 C 0.9346(3) 0.3756(4) 0.8354(5) 0.057(3) Uani 1 1 d . U . . .
H64 H 0.908857 0.369042 0.843044 0.068 Uiso 1 1 calc R . . . .
C54 C 0.8481(3) 0.3330(3) 0.8773(4) 0.046(2) Uani 1 1 d . U . . .
C63 C 0.9581(3) 0.5667(4) 0.9934(5) 0.068(3) Uani 1 1 d . U . . .
H63A H 0.973439 0.537985 1.020188 0.101 Uiso 1 1 calc GR . . . .
H63B H 0.945414 0.586841 1.016532 0.101 Uiso 1 1 calc GR . . . .
H63C H 0.977742 0.587734 0.983727 0.101 Uiso 1 1 calc GR . . . .
C59 C 0.9685(3) 0.4556(4) 0.8194(5) 0.064(3) Uani 1 1 d . U . . .
H59 H 0.977493 0.437055 0.791945 0.077 Uiso 1 1 calc R . . . .
C40 C 0.7627(3) 0.2402(3) 0.7860(4) 0.045(2) Uani 1 1 d . U . . .
H40 H 0.757618 0.206489 0.770188 0.054 Uiso 1 1 calc R . . . .
C34 C 0.8552(4) 0.2060(4) 0.8037(5) 0.067(3) Uani 1 1 d . U . . .
H34 H 0.841336 0.220397 0.830282 0.081 Uiso 1 1 calc R . . . .
C57 C 0.9656(3) 0.5347(4) 0.8679(4) 0.052(2) Uani 1 1 d . U . . .
H57 H 0.973273 0.569379 0.874460 0.063 Uiso 1 1 calc R . . . .
C19 C 0.6993(4) 0.5701(4) 0.8841(5) 0.063(3) Uani 1 1 d . U . . .
C81 C 0.8156(3) 0.4815(4) 0.8640(4) 0.049(2) Uani 1 1 d . U . . .
C27 C 0.7277(4) 0.3770(3) 0.7611(5) 0.048(3) Uani 1 1 d . U . . .
C56 C 0.9402(3) 0.5139(3) 0.8949(4) 0.052(2) Uani 1 1 d . U . . .
C46 C 0.6847(4) 0.2194(3) 0.8218(5) 0.055(2) Uani 1 1 d . U . . .
C53 C 0.7627(3) 0.3053(3) 0.8556(4) 0.043(2) Uani 1 1 d . U . . .
C1 C 0.7193(4) 0.5013(3) 0.6707(5) 0.054(2) Uani 1 1 d . U . . .
C41 C 0.7281(3) 0.2225(3) 0.8558(5) 0.048(2) Uani 1 1 d . U . . .
C42 C 0.7501(3) 0.1951(3) 0.9130(5) 0.052(2) Uani 1 1 d . U . . .
C80 C 0.8546(3) 0.4085(3) 0.9628(4) 0.045(2) Uani 1 1 d . U . . .
C62 C 0.9002(3) 0.5931(4) 0.8936(5) 0.068(3) Uani 1 1 d . U . . .
H62A H 0.891058 0.614445 0.920239 0.102 Uiso 1 1 calc GR . . . .
H62B H 0.875318 0.581700 0.855673 0.102 Uiso 1 1 calc GR . . . .
H62C H 0.918799 0.612603 0.879858 0.102 Uiso 1 1 calc GR . . . .
C58 C 0.9798(3) 0.5049(4) 0.8317(5) 0.062(3) Uani 1 1 d . U . . .
H58 H 0.997919 0.519390 0.814952 0.074 Uiso 1 1 calc R . . . .
C14 C 0.6831(4) 0.5268(4) 0.8490(5) 0.061(3) Uani 1 1 d . U . . .
C68 C 0.9134(3) 0.4165(3) 1.0750(4) 0.046(2) Uani 1 1 d . U . . .
C18 C 0.6749(4) 0.5962(4) 0.9087(5) 0.075(3) Uani 1 1 d . U . . .
H18 H 0.685410 0.626232 0.932930 0.090 Uiso 1 1 calc R . . . .
C67 C 0.9226(3) 0.4376(3) 0.9769(5) 0.046(2) Uani 1 1 d . U . . .
H67 H 0.950635 0.448921 1.002274 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8504(4) 0.1479(4) 0.8045(6) 0.080(4) Uani 1 1 d . U . . .
H36A H 0.820374 0.139152 0.788850 0.121 Uiso 1 1 calc GR . . . .
H36B H 0.865848 0.135391 0.848539 0.121 Uiso 1 1 calc GR . . . .
H36C H 0.861995 0.132336 0.776706 0.121 Uiso 1 1 calc GR . . . .
C45 C 0.6623(4) 0.1864(4) 0.8447(5) 0.062(3) Uani 1 1 d . U . . .
H45 H 0.632398 0.183491 0.822504 0.075 Uiso 1 1 calc R . . . .
C6 C 0.6828(4) 0.4849(4) 0.6206(5) 0.065(3) Uani 1 1 d . U . . .
C29 C 0.8323(4) 0.2274(4) 0.7377(6) 0.069(3) Uani 1 1 d . U . . .
C44 C 0.6843(4) 0.1585(4) 0.8999(5) 0.063(3) Uani 1 1 d . U . . .
H44 H 0.669168 0.135829 0.914578 0.075 Uiso 1 1 calc R . . . .
C47 C 0.7979(3) 0.1986(4) 0.9508(5) 0.060(2) Uani 1 1 d . U . . .
H47 H 0.807979 0.227577 0.933023 0.072 Uiso 1 1 calc R . . . .
C77 C 0.9388(4) 0.3276(3) 1.0650(5) 0.061(3) Uani 1 1 d . U . . .
H77 H 0.928399 0.339201 1.019408 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6791(4) 0.4908(4) 0.5574(5) 0.080(3) Uani 1 1 d . U . . .
H5 H 0.654149 0.479913 0.521930 0.096 Uiso 1 1 calc R . . . .
C71 C 0.9391(3) 0.4053(4) 1.2040(5) 0.059(3) Uani 1 1 d . U . . .
H71 H 0.948147 0.401464 1.249002 0.071 Uiso 1 1 calc R . . . .
C73 C 0.9329(3) 0.3720(3) 1.1035(4) 0.049(2) Uani 1 1 d . U . . .
C26 C 0.7359(3) 0.4603(3) 0.8489(5) 0.049(2) Uani 1 1 d . U . . .
C23 C 0.7443(4) 0.5897(4) 0.8990(6) 0.077(3) Uani 1 1 d . U . . .
H23 H 0.760803 0.559955 0.895246 0.093 Uiso 1 1 calc R . . . .
C43 C 0.7278(4) 0.1625(3) 0.9341(5) 0.058(3) Uani 1 1 d . U . . .
H43 H 0.742153 0.143023 0.971952 0.069 Uiso 1 1 calc R . . . .
C70 C 0.9194(3) 0.4497(4) 1.1739(5) 0.056(3) Uani 1 1 d . U . . .
H70 H 0.914530 0.475589 1.198660 0.067 Uiso 1 1 calc R . . . .
C72 C 0.9453(3) 0.3675(4) 1.1692(5) 0.057(3) Uani 1 1 d . U . . .
H72 H 0.958447 0.337114 1.190285 0.069 Uiso 1 1 calc R . . . .
C9 C 0.7817(4) 0.6006(4) 0.7270(5) 0.070(3) Uani 1 1 d . U . . .
H9A H 0.778241 0.620613 0.689143 0.105 Uiso 1 1 calc GR . . . .
H9B H 0.805590 0.613917 0.764869 0.105 Uiso 1 1 calc GR . . . .
H9C H 0.755828 0.602533 0.733608 0.105 Uiso 1 1 calc GR . . . .
C69 C 0.9069(3) 0.4573(3) 1.1092(5) 0.050(2) Uani 1 1 d . U . . .
C7 C 0.7905(3) 0.5452(4) 0.7164(5) 0.063(3) Uani 1 1 d . U . . .
H7 H 0.793916 0.525962 0.755746 0.075 Uiso 1 1 calc R . . . .
C2 C 0.7523(4) 0.5234(4) 0.6606(5) 0.063(3) Uani 1 1 d . U . . .
C28 C 0.7975(4) 0.2573(4) 0.7187(5) 0.063(3) Uani 1 1 d . U . . .
C4 C 0.7119(4) 0.5125(4) 0.5469(6) 0.076(3) Uani 1 1 d . U . . .
H4 H 0.709616 0.515944 0.504343 0.091 Uiso 1 1 calc R . . . .
C74 C 0.8868(4) 0.5071(4) 1.0765(5) 0.064(3) Uani 1 1 d . U . . .
H74 H 0.888986 0.508188 1.034512 0.076 Uiso 1 1 calc R . . . .
C50 C 0.6593(4) 0.2508(4) 0.7621(5) 0.069(3) Uani 1 1 d . U . . .
H50 H 0.680294 0.270303 0.751944 0.082 Uiso 1 1 calc R . . . .
C13 C 0.7020(3) 0.5156(4) 0.7600(5) 0.058(3) Uani 1 1 d . U . . .
H13 H 0.682048 0.540921 0.736865 0.070 Uiso 1 1 calc R . . . .
C65 C 0.9710(4) 0.3436(4) 0.8849(6) 0.098(4) Uani 1 1 d . U . . .
H65A H 0.996996 0.349436 0.879205 0.147 Uiso 1 1 calc GR . . . .
H65B H 0.963522 0.307703 0.878343 0.147 Uiso 1 1 calc GR . . . .
H65C H 0.975686 0.353528 0.928494 0.147 Uiso 1 1 calc GR . . . .
C66 C 0.9245(4) 0.3580(4) 0.7674(5) 0.085(4) Uani 1 1 d . U . . .
H66A H 0.900837 0.377898 0.736724 0.128 Uiso 1 1 calc GR . . . .
H66B H 0.916715 0.322164 0.763139 0.128 Uiso 1 1 calc GR . . . .
H66C H 0.949421 0.362734 0.758684 0.128 Uiso 1 1 calc GR . . . .
C17 C 0.6364(4) 0.5789(5) 0.8984(6) 0.083(4) Uani 1 1 d . U . . .
H17 H 0.619258 0.598000 0.913197 0.099 Uiso 1 1 calc R . . . .
C8 C 0.8308(4) 0.5395(4) 0.7088(6) 0.081(3) Uani 1 1 d . U . . .
H8A H 0.828648 0.558291 0.670754 0.121 Uiso 1 1 calc GR . . . .
H8B H 0.835764 0.503668 0.703709 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.854385 0.552954 0.746999 0.121 Uiso 1 1 calc GR . . . .
C10 C 0.6444(4) 0.4632(4) 0.6291(6) 0.079(3) Uani 1 1 d . U . . .
H10 H 0.653664 0.455863 0.675818 0.095 Uiso 1 1 calc R . . . .
C33 C 0.7759(4) 0.2757(4) 0.6553(6) 0.083(3) Uani 1 1 d . U . . .
C20 C 0.6270(5) 0.4572(6) 0.8070(8) 0.116(4) Uani 1 1 d . U . . .
H20 H 0.646853 0.444569 0.789063 0.139 Uiso 1 1 calc R . . . .
C30 C 0.8487(5) 0.2164(4) 0.6930(7) 0.093(4) Uani 1 1 d . U . . .
H30 H 0.873689 0.196556 0.705484 0.112 Uiso 1 1 calc R . . . .
C79 C 0.9116(3) 0.2820(4) 1.0652(5) 0.069(3) Uani 1 1 d . U . . .
H79A H 0.919549 0.270967 1.109517 0.104 Uiso 1 1 calc GR . . . .
H79B H 0.916282 0.254218 1.040640 0.104 Uiso 1 1 calc GR . . . .
H79C H 0.881642 0.291585 1.045453 0.104 Uiso 1 1 calc GR . . . .
C78 C 0.9856(4) 0.3126(4) 1.0875(6) 0.091(4) Uani 1 1 d . U . . .
H78A H 1.001410 0.341271 1.081584 0.136 Uiso 1 1 calc GR . . . .
H78B H 0.987574 0.283757 1.062185 0.136 Uiso 1 1 calc GR . . . .
H78C H 0.997521 0.303312 1.133065 0.136 Uiso 1 1 calc GR . . . .
C3 C 0.7470(4) 0.5287(4) 0.5969(5) 0.072(3) Uani 1 1 d . U . . .
H3 H 0.768813 0.544193 0.588868 0.086 Uiso 1 1 calc R . . . .
C37 C 0.7339(5) 0.3045(5) 0.6307(6) 0.105(4) Uani 1 1 d . U . . .
H37 H 0.731555 0.318268 0.669601 0.126 Uiso 1 1 calc R . . . .
C49 C 0.8199(4) 0.1505(5) 0.9424(7) 0.111(5) Uani 1 1 d . U . . .
H49A H 0.812745 0.121880 0.962989 0.167 Uiso 1 1 calc GR . . . .
H49B H 0.850676 0.155582 0.962332 0.167 Uiso 1 1 calc GR . . . .
H49C H 0.810414 0.143453 0.896497 0.167 Uiso 1 1 calc GR . . . .
C15 C 0.6451(4) 0.5067(4) 0.8425(6) 0.080(3) Uani 1 1 d . U . . .
C11 C 0.6279(4) 0.4130(5) 0.5914(6) 0.101(4) Uani 1 1 d . U . . .
H11A H 0.614399 0.420104 0.545197 0.152 Uiso 1 1 calc GR . . . .
H11B H 0.607171 0.397508 0.604384 0.152 Uiso 1 1 calc GR . . . .
H11C H 0.651655 0.389721 0.600902 0.152 Uiso 1 1 calc GR . . . .
C35 C 0.9032(4) 0.2204(5) 0.8381(7) 0.103(4) Uani 1 1 d . U . . .
H35A H 0.915074 0.207930 0.882442 0.154 Uiso 1 1 calc GR . . . .
H35B H 0.906198 0.257260 0.838254 0.154 Uiso 1 1 calc GR . . . .
H35C H 0.918352 0.205010 0.815137 0.154 Uiso 1 1 calc GR . . . .
C51 C 0.6342(4) 0.2180(5) 0.7032(6) 0.117(5) Uani 1 1 d . U . . .
H51A H 0.653818 0.197074 0.693182 0.175 Uiso 1 1 calc GR . . . .
H51B H 0.618039 0.239817 0.666475 0.175 Uiso 1 1 calc GR . . . .
H51C H 0.614756 0.196151 0.712382 0.175 Uiso 1 1 calc GR . . . .
C16 C 0.6213(4) 0.5342(5) 0.8668(7) 0.095(4) Uani 1 1 d . U . . .
H16 H 0.594383 0.521977 0.861636 0.114 Uiso 1 1 calc R . . . .
C75 C 0.9082(4) 0.5535(4) 1.1127(6) 0.099(4) Uani 1 1 d . U . . .
H75A H 0.908156 0.553005 1.155317 0.149 Uiso 1 1 calc GR . . . .
H75B H 0.893041 0.583583 1.089187 0.149 Uiso 1 1 calc GR . . . .
H75C H 0.937448 0.554434 1.117371 0.149 Uiso 1 1 calc GR . . . .
C52 C 0.6314(5) 0.2904(5) 0.7767(7) 0.118(5) Uani 1 1 d . U . . .
H52A H 0.608255 0.272987 0.781980 0.177 Uiso 1 1 calc GR . . . .
H52B H 0.619573 0.314416 0.740932 0.177 Uiso 1 1 calc GR . . . .
H52C H 0.648759 0.308650 0.816263 0.177 Uiso 1 1 calc GR . . . .
C48 C 0.8112(4) 0.2090(4) 1.0220(5) 0.084(4) Uani 1 1 d . U . . .
H48A H 0.802074 0.243126 1.027337 0.126 Uiso 1 1 calc GR . . . .
H48B H 0.842023 0.206520 1.045202 0.126 Uiso 1 1 calc GR . . . .
H48C H 0.797882 0.184167 1.039324 0.126 Uiso 1 1 calc GR . . . .
C76 C 0.8401(4) 0.5093(5) 1.0611(7) 0.108(5) Uani 1 1 d . U . . .
H76A H 0.826171 0.478577 1.037800 0.163 Uiso 1 1 calc GR . . . .
H76B H 0.827387 0.538983 1.034412 0.163 Uiso 1 1 calc GR . . . .
H76C H 0.836627 0.511558 1.101133 0.163 Uiso 1 1 calc GR . . . .
C32 C 0.7943(5) 0.2642(5) 0.6119(7) 0.109(5) Uani 1 1 d . U . . .
H32 H 0.782225 0.277792 0.569640 0.131 Uiso 1 1 calc R . . . .
C31 C 0.8283(6) 0.2345(5) 0.6302(7) 0.115(5) Uani 1 1 d . U . . .
H31 H 0.838918 0.225430 0.599766 0.138 Uiso 1 1 calc R . . . .
C12 C 0.6078(4) 0.5009(5) 0.6086(7) 0.110(5) Uani 1 1 d . U . . .
H12A H 0.618421 0.533769 0.628774 0.165 Uiso 1 1 calc GR . . . .
H12B H 0.586381 0.488492 0.622199 0.165 Uiso 1 1 calc GR . . . .
H12C H 0.595109 0.504661 0.561785 0.165 Uiso 1 1 calc GR . . . .
C25 C 0.7700(5) 0.6123(6) 0.9677(7) 0.144(6) Uani 1 1 d . U . . .
H25A H 0.757929 0.645054 0.970984 0.216 Uiso 1 1 calc GR . . . .
H25B H 0.799622 0.616813 0.975231 0.216 Uiso 1 1 calc GR . . . .
H25C H 0.768511 0.589079 0.999962 0.216 Uiso 1 1 calc GR . . . .
C22 C 0.6265(5) 0.4184(6) 0.8560(9) 0.147(6) Uani 1 1 d . U . . .
H22A H 0.655467 0.412876 0.888633 0.221 Uiso 1 1 calc GR . . . .
H22B H 0.614783 0.386454 0.834171 0.221 Uiso 1 1 calc GR . . . .
H22C H 0.608972 0.431130 0.876739 0.221 Uiso 1 1 calc GR . . . .
C24 C 0.7465(5) 0.6273(7) 0.8556(8) 0.159(7) Uani 1 1 d . U . . .
H24A H 0.752091 0.610942 0.821692 0.239 Uiso 1 1 calc GR . . . .
H24B H 0.769378 0.651208 0.879075 0.239 Uiso 1 1 calc GR . . . .
H24C H 0.719539 0.645599 0.836211 0.239 Uiso 1 1 calc GR . . . .
C21 C 0.5829(5) 0.4602(7) 0.7519(9) 0.159(7) Uani 1 1 d . U . . .
H21A H 0.562787 0.472250 0.768274 0.238 Uiso 1 1 calc GR . . . .
H21B H 0.574333 0.426546 0.732888 0.238 Uiso 1 1 calc GR . . . .
H21C H 0.583273 0.483664 0.719133 0.238 Uiso 1 1 calc GR . . . .
C39 C 0.7348(6) 0.3519(6) 0.5891(6) 0.146(6) Uani 1 1 d . U . . .
H39A H 0.764227 0.360266 0.598378 0.219 Uiso 1 1 calc GR . . . .
H39B H 0.721449 0.380837 0.599700 0.219 Uiso 1 1 calc GR . . . .
H39C H 0.719333 0.343825 0.543307 0.219 Uiso 1 1 calc GR . . . .
C38 C 0.6975(5) 0.2703(6) 0.5992(9) 0.163(7) Uani 1 1 d . U . . .
H38A H 0.701879 0.249738 0.567028 0.244 Uiso 1 1 calc GR . . . .
H38B H 0.671595 0.290332 0.578132 0.244 Uiso 1 1 calc GR . . . .
H38C H 0.694835 0.248109 0.631435 0.244 Uiso 1 1 calc GR . . . .
Li1 Li 0.7747(5) 0.3881(5) 0.9218(8) 0.052(3) Uani 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
Rh2 Rh1 Li1 65.4(3) . . ?
Rh3 Rh1 Rh2 60.08(3) . . ?
Rh3 Rh1 Li1 66.2(3) . . ?
Cl1 Rh1 Rh2 58.99(5) . . ?
Cl1 Rh1 Rh3 59.26(6) . . ?
Cl1 Rh1 Li1 115.4(3) . . ?
N1 Rh1 Rh2 142.76(19) . . ?
N1 Rh1 Rh3 147.8(2) . . ?
N1 Rh1 Cl1 108.1(2) . . ?
N1 Rh1 Li1 136.4(4) . . ?
C81 Rh1 Rh2 109.4(3) . . ?
C81 Rh1 Rh3 49.6(3) . . ?
C81 Rh1 Cl1 88.4(3) . . ?
C81 Rh1 N1 104.6(3) . . ?
C81 Rh1 Li1 80.9(4) . . ?
C27 Rh1 Rh2 51.0(3) . . ?
C27 Rh1 Rh3 110.8(3) . . ?
C27 Rh1 Cl1 88.8(3) . . ?
C27 Rh1 N1 97.6(3) . . ?
C27 Rh1 C81 157.4(4) . . ?
C27 Rh1 Li1 80.0(4) . . ?
C26 Rh1 Rh2 116.1(3) . . ?
C26 Rh1 Rh3 110.8(3) . . ?
C26 Rh1 Cl1 170.0(3) . . ?
C26 Rh1 N1 81.1(4) . . ?
C26 Rh1 C81 85.2(4) . . ?
C26 Rh1 C27 94.0(4) . . ?
C26 Rh1 Li1 55.9(4) . . ?
Rh1 Rh2 Li1 63.0(3) . . ?
Rh3 Rh2 Rh1 59.70(3) . . ?
Rh3 Rh2 Li1 65.2(3) . . ?
Cl1 Rh2 Rh1 59.44(5) . . ?
Cl1 Rh2 Rh3 59.28(6) . . ?
Cl1 Rh2 Li1 113.8(3) . . ?
N3 Rh2 Rh1 148.3(2) . . ?
N3 Rh2 Rh3 143.6(2) . . ?
N3 Rh2 Cl1 108.8(2) . . ?
N3 Rh2 C27 104.5(3) . . ?
N3 Rh2 Li1 137.4(3) . . ?
C54 Rh2 Rh1 110.3(2) . . ?
C54 Rh2 Rh3 51.0(2) . . ?
C54 Rh2 Cl1 89.4(3) . . ?
C54 Rh2 N3 98.3(3) . . ?
C54 Rh2 C27 156.6(4) . . ?
C54 Rh2 Li1 81.7(4) . . ?
C27 Rh2 Rh1 49.6(3) . . ?
C27 Rh2 Rh3 109.0(3) . . ?
C27 Rh2 Cl1 88.2(3) . . ?
C27 Rh2 Li1 78.0(4) . . ?
C53 Rh2 Rh1 110.4(3) . . ?
C53 Rh2 Rh3 115.3(3) . . ?
C53 Rh2 Cl1 169.7(3) . . ?
C53 Rh2 N3 80.8(3) . . ?
C53 Rh2 C54 93.0(4) . . ?
C53 Rh2 C27 85.5(4) . . ?
C53 Rh2 Li1 56.8(4) . . ?
Rh1 Rh3 Rh2 60.22(3) . . ?
Rh1 Rh3 Li1 62.8(3) . . ?
Rh2 Rh3 Li1 64.1(3) . . ?
Cl1 Rh3 Rh1 59.57(6) . . ?
Cl1 Rh3 Rh2 59.14(6) . . ?
Cl1 Rh3 Li1 112.8(3) . . ?
N5 Rh3 Rh1 143.87(18) . . ?
N5 Rh3 Rh2 148.83(18) . . ?
N5 Rh3 Cl1 110.4(2) . . ?
N5 Rh3 Li1 136.7(4) . . ?
C54 Rh3 Rh1 109.3(3) . . ?
C54 Rh3 Rh2 49.4(3) . . ?
C54 Rh3 Cl1 88.3(2) . . ?
C54 Rh3 N5 104.7(3) . . ?
C54 Rh3 Li1 80.4(4) . . ?
C81 Rh3 Rh1 50.5(3) . . ?
C81 Rh3 Rh2 110.4(3) . . ?
C81 Rh3 Cl1 89.3(3) . . ?
C81 Rh3 N5 98.0(3) . . ?
C81 Rh3 C54 156.6(4) . . ?
C81 Rh3 Li1 79.1(4) . . ?
C80 Rh3 Rh1 112.8(3) . . ?
C80 Rh3 Rh2 109.7(3) . . ?
C80 Rh3 Cl1 168.2(3) . . ?
C80 Rh3 N5 81.1(4) . . ?
C80 Rh3 C54 86.0(3) . . ?
C80 Rh3 C81 91.8(4) . . ?
C80 Rh3 Li1 56.1(4) . . ?
Rh2 Cl1 Rh1 61.57(6) . . ?
Rh2 Cl1 Rh3 61.59(5) . . ?
Rh3 Cl1 Rh1 61.17(5) . . ?
C53 O3 Li1 108.7(7) . . ?
C80 O5 Li1 109.3(8) . . ?
C26 O1 Li1 106.4(7) . . ?
C80 N6 C68 121.0(7) . . ?
C67 N6 C80 116.5(8) . . ?
C67 N6 C68 122.5(8) . . ?
C40 N4 C53 115.8(7) . . ?
C40 N4 C41 121.3(7) . . ?
C53 N4 C41 122.8(7) . . ?
C55 N5 Rh3 128.6(6) . . ?
C67 N5 Rh3 110.8(6) . . ?
C67 N5 C55 119.2(8) . . ?
C1 N1 Rh1 124.7(6) . . ?
C13 N1 Rh1 111.3(6) . . ?
C13 N1 C1 123.6(8) . . ?
C26 N2 C14 124.6(7) . . ?
C13 N2 C14 118.8(8) . . ?
C13 N2 C26 116.5(8) . . ?
C40 N3 Rh2 111.4(6) . . ?
C40 N3 C28 121.2(8) . . ?
C28 N3 Rh2 126.9(6) . . ?
C55 C60 C64 123.2(8) . . ?
C59 C60 C55 115.9(9) . . ?
C59 C60 C64 120.7(9) . . ?
C60 C55 N5 117.3(8) . . ?
C60 C55 C56 122.9(8) . . ?
C56 C55 N5 119.8(8) . . ?
C63 C61 C56 113.4(8) . . ?
C63 C61 C62 107.5(8) . . ?
C56 C61 C62 112.3(8) . . ?
C60 C64 C65 111.1(9) . . ?
C60 C64 C66 113.8(8) . . ?
C66 C64 C65 110.3(9) . . ?
Rh2 C54 Rh3 79.6(4) . . ?
O4 C54 Rh2 139.8(7) . . ?
O4 C54 Rh3 139.2(8) . . ?
C58 C59 C60 121.7(10) . . ?
N3 C40 N4 119.0(8) . . ?
C36 C34 C35 109.4(10) . . ?
C29 C34 C36 112.1(9) . . ?
C29 C34 C35 114.6(10) . . ?
C58 C57 C56 120.2(9) . . ?
C14 C19 C18 118.8(11) . . ?
C14 C19 C23 122.2(9) . . ?
C18 C19 C23 119.0(10) . . ?
Rh3 C81 Rh1 79.9(4) . . ?
O6 C81 Rh1 140.2(8) . . ?
O6 C81 Rh3 139.0(8) . . ?
Rh1 C27 Rh2 79.4(4) . . ?
O2 C27 Rh1 139.1(8) . . ?
O2 C27 Rh2 140.1(8) . . ?
C55 C56 C61 123.7(8) . . ?
C57 C56 C55 117.1(9) . . ?
C57 C56 C61 119.2(8) . . ?
C41 C46 C45 118.2(10) . . ?
C41 C46 C50 123.8(9) . . ?
C45 C46 C50 118.0(10) . . ?
Rh2 C53 Li1 84.6(4) . . ?
O3 C53 Rh2 129.2(6) . . ?
O3 C53 N4 117.8(7) . . ?
O3 C53 Li1 44.8(5) . . ?
N4 C53 Rh2 112.9(6) . . ?
N4 C53 Li1 162.5(7) . . ?
C6 C1 N1 119.6(9) . . ?
C6 C1 C2 121.8(10) . . ?
C2 C1 N1 118.5(10) . . ?
C46 C41 N4 119.3(9) . . ?
C46 C41 C42 122.1(9) . . ?
C42 C41 N4 118.6(9) . . ?
C41 C42 C47 122.4(8) . . ?
C43 C42 C41 118.8(10) . . ?
C43 C42 C47 118.8(9) . . ?
Rh3 C80 Li1 86.2(5) . . ?
O5 C80 Rh3 130.1(8) . . ?
O5 C80 N6 117.5(8) . . ?
O5 C80 Li1 44.4(6) . . ?
N6 C80 Rh3 112.4(6) . . ?
N6 C80 Li1 161.1(7) . . ?
C59 C58 C57 121.9(9) . . ?
C19 C14 N2 118.5(10) . . ?
C15 C14 N2 120.0(10) . . ?
C15 C14 C19 121.5(10) . . ?
C73 C68 N6 118.7(8) . . ?
C73 C68 C69 123.5(9) . . ?
C69 C68 N6 117.8(8) . . ?
C17 C18 C19 119.9(12) . . ?
N5 C67 N6 119.0(9) . . ?
C44 C45 C46 119.4(10) . . ?
C1 C6 C5 118.4(11) . . ?
C1 C6 C10 123.7(10) . . ?
C5 C6 C10 117.8(11) . . ?
C28 C29 C34 124.5(10) . . ?
C28 C29 C30 118.3(12) . . ?
C30 C29 C34 117.2(11) . . ?
C45 C44 C43 121.8(10) . . ?
C42 C47 C49 111.3(9) . . ?
C42 C47 C48 112.6(9) . . ?
C48 C47 C49 110.2(9) . . ?
C73 C77 C78 112.7(9) . . ?
C79 C77 C73 111.4(8) . . ?
C79 C77 C78 111.3(8) . . ?
C4 C5 C6 120.1(12) . . ?
C72 C71 C70 120.0(9) . . ?
C68 C73 C77 122.5(8) . . ?
C68 C73 C72 117.1(9) . . ?
C72 C73 C77 120.3(8) . . ?
Rh1 C26 Li1 84.9(5) . . ?
O1 C26 Rh1 130.2(7) . . ?
O1 C26 N2 117.3(8) . . ?
O1 C26 Li1 45.5(6) . . ?
N2 C26 Rh1 112.5(6) . . ?
N2 C26 Li1 162.5(8) . . ?
C19 C23 C25 116.3(11) . . ?
C24 C23 C19 115.2(12) . . ?
C24 C23 C25 105.2(12) . . ?
C42 C43 C44 119.6(10) . . ?
C69 C70 C71 121.7(9) . . ?
C71 C72 C73 121.6(9) . . ?
C68 C69 C74 122.2(8) . . ?
C70 C69 C68 116.1(9) . . ?
C70 C69 C74 121.7(9) . . ?
C2 C7 C9 109.5(9) . . ?
C8 C7 C9 111.9(9) . . ?
C8 C7 C2 113.3(9) . . ?
C1 C2 C7 120.5(9) . . ?
C1 C2 C3 117.5(11) . . ?
C3 C2 C7 121.7(10) . . ?
C29 C28 N3 121.3(10) . . ?
C29 C28 C33 123.1(10) . . ?
C33 C28 N3 115.6(10) . . ?
C3 C4 C5 120.0(11) . . ?
C75 C74 C69 114.6(9) . . ?
C75 C74 C76 109.6(10) . . ?
C76 C74 C69 111.7(9) . . ?
C46 C50 C51 112.6(9) . . ?
C46 C50 C52 110.3(9) . . ?
C51 C50 C52 113.2(11) . . ?
N1 C13 N2 118.2(9) . . ?
C18 C17 C16 121.4(12) . . ?
C6 C10 C11 112.4(10) . . ?
C12 C10 C6 112.0(10) . . ?
C12 C10 C11 108.8(11) . . ?
C28 C33 C37 124.1(10) . . ?
C28 C33 C32 116.3(12) . . ?
C32 C33 C37 119.5(12) . . ?
C22 C20 C15 108.1(13) . . ?
C21 C20 C15 116.1(14) . . ?
C21 C20 C22 108.8(13) . . ?
C31 C30 C29 119.8(13) . . ?
C4 C3 C2 122.1(12) . . ?
C33 C37 C39 110.8(13) . . ?
C38 C37 C33 111.5(12) . . ?
C38 C37 C39 114.9(13) . . ?
C14 C15 C20 123.2(11) . . ?
C14 C15 C16 117.9(12) . . ?
C16 C15 C20 118.8(12) . . ?
C17 C16 C15 120.2(13) . . ?
C31 C32 C33 120.6(13) . . ?
C32 C31 C30 121.6(13) . . ?
Rh1 Li1 Rh2 51.6(3) . . ?
Rh1 Li1 Rh3 51.0(2) . . ?
Rh2 Li1 Rh3 50.7(3) . . ?
O3 Li1 Rh1 106.9(7) . . ?
O3 Li1 Rh2 65.1(5) . . ?
O3 Li1 Rh3 110.6(7) . . ?
O3 Li1 C53 26.5(3) . . ?
O3 Li1 C80 120.6(8) . . ?
O3 Li1 C26 119.9(8) . . ?
O5 Li1 Rh1 110.6(6) . . ?
O5 Li1 Rh2 103.5(7) . . ?
O5 Li1 Rh3 63.9(5) . . ?
O5 Li1 O3 116.4(8) . . ?
O5 Li1 C53 113.6(8) . . ?
O5 Li1 C80 26.3(3) . . ?
O5 Li1 C26 121.9(7) . . ?
O1 Li1 Rh1 67.3(5) . . ?
O1 Li1 Rh2 114.8(7) . . ?
O1 Li1 Rh3 106.6(6) . . ?
O1 Li1 O3 123.1(9) . . ?
O1 Li1 O5 118.2(8) . . ?
O1 Li1 C53 126.8(8) . . ?
O1 Li1 C80 115.3(7) . . ?
O1 Li1 C26 28.1(3) . . ?
C53 Li1 Rh1 84.5(5) . . ?
C53 Li1 Rh2 38.6(3) . . ?
C53 Li1 Rh3 85.5(5) . . ?
C80 Li1 Rh1 85.3(5) . . ?
C80 Li1 Rh2 82.4(5) . . ?
C80 Li1 Rh3 37.8(3) . . ?
C80 Li1 C53 105.6(6) . . ?
C26 Li1 Rh1 39.2(3) . . ?
C26 Li1 Rh2 87.8(5) . . ?
C26 Li1 Rh3 83.7(5) . . ?
C26 Li1 C53 110.0(7) . . ?
C26 Li1 C80 106.0(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Rh2 2.6627(10) . ?
Rh1 Rh3 2.6489(11) . ?
Rh1 Cl1 2.607(2) . ?
Rh1 N1 2.100(7) . ?
Rh1 C81 2.077(10) . ?
Rh1 C27 2.062(10) . ?
Rh1 C26 1.924(9) . ?
Rh1 Li1 3.030(15) . ?
Rh2 Rh3 2.6591(11) . ?
Rh2 Cl1 2.595(2) . ?
Rh2 N3 2.078(7) . ?
Rh2 C54 2.054(11) . ?
Rh2 C27 2.106(11) . ?
Rh2 C53 1.936(8) . ?
Rh2 Li1 3.090(16) . ?
Rh3 Cl1 2.599(2) . ?
Rh3 N5 2.116(8) . ?
Rh3 C54 2.100(9) . ?
Rh3 C81 2.049(9) . ?
Rh3 C80 1.915(9) . ?
Rh3 Li1 3.118(16) . ?
O3 C53 1.225(9) . ?
O3 Li1 1.932(15) . ?
O5 C80 1.216(10) . ?
O5 Li1 1.922(18) . ?
O1 C26 1.237(10) . ?
O1 Li1 1.873(17) . ?
O4 C54 1.176(10) . ?
O6 C81 1.165(10) . ?
N6 C80 1.444(12) . ?
N6 C68 1.466(11) . ?
N6 C67 1.352(11) . ?
N4 C40 1.353(10) . ?
N4 C53 1.419(11) . ?
N4 C41 1.430(11) . ?
N5 C55 1.432(10) . ?
N5 C67 1.279(11) . ?
O2 C27 1.139(11) . ?
N1 C1 1.433(11) . ?
N1 C13 1.291(11) . ?
N2 C14 1.445(12) . ?
N2 C26 1.433(11) . ?
N2 C13 1.366(11) . ?
N3 C40 1.294(11) . ?
N3 C28 1.437(12) . ?
C60 C55 1.412(12) . ?
C60 C64 1.505(13) . ?
C60 C59 1.398(13) . ?
C55 C56 1.418(12) . ?
C61 C63 1.493(13) . ?
C61 C56 1.502(13) . ?
C61 C62 1.519(13) . ?
C64 C65 1.549(14) . ?
C64 C66 1.520(13) . ?
C59 C58 1.357(14) . ?
C34 C36 1.546(14) . ?
C34 C29 1.494(15) . ?
C34 C35 1.566(15) . ?
C57 C56 1.392(12) . ?
C57 C58 1.378(13) . ?
C19 C14 1.377(14) . ?
C19 C18 1.388(14) . ?
C19 C23 1.549(16) . ?
C46 C41 1.380(13) . ?
C46 C45 1.413(13) . ?
C46 C50 1.525(14) . ?
C53 Li1 2.598(18) . ?
C1 C6 1.375(14) . ?
C1 C2 1.396(14) . ?
C41 C42 1.408(13) . ?
C42 C47 1.521(14) . ?
C42 C43 1.382(13) . ?
C80 Li1 2.593(19) . ?
C14 C15 1.374(15) . ?
C68 C73 1.376(12) . ?
C68 C69 1.407(12) . ?
C18 C17 1.339(16) . ?
C45 C44 1.384(14) . ?
C6 C5 1.411(14) . ?
C6 C10 1.545(15) . ?
C29 C28 1.354(15) . ?
C29 C30 1.402(15) . ?
C44 C43 1.385(14) . ?
C47 C49 1.539(14) . ?
C47 C48 1.525(13) . ?
C77 C73 1.537(13) . ?
C77 C79 1.537(13) . ?
C77 C78 1.540(14) . ?
C5 C4 1.390(15) . ?
C71 C70 1.386(13) . ?
C71 C72 1.354(13) . ?
C73 C72 1.387(12) . ?
C26 Li1 2.519(18) . ?
C23 C25 1.565(17) . ?
C23 C24 1.434(17) . ?
C70 C69 1.375(12) . ?
C9 C7 1.536(13) . ?
C69 C74 1.533(13) . ?
C7 C2 1.517(15) . ?
C7 C8 1.495(13) . ?
C2 C3 1.401(13) . ?
C28 C33 1.414(15) . ?
C4 C3 1.343(15) . ?
C74 C75 1.492(14) . ?
C74 C76 1.511(15) . ?
C50 C51 1.529(15) . ?
C50 C52 1.562(15) . ?
C17 C16 1.369(17) . ?
C10 C11 1.557(16) . ?
C10 C12 1.527(15) . ?
C33 C37 1.529(17) . ?
C33 C32 1.429(16) . ?
C20 C15 1.530(18) . ?
C20 C22 1.53(2) . ?
C20 C21 1.52(2) . ?
C30 C31 1.396(18) . ?
C37 C39 1.586(18) . ?
C37 C38 1.48(2) . ?
C15 C16 1.388(15) . ?
C32 C31 1.333(18) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.067 2544.8 1147.6 ?
2 0.500 0.500 -0.015 2544.8 1147.6 ?
