#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:50:27 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159384.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_7159384
loop_
_publ_author_name
'Dickinson, Cody F.'
'Yap, Glenn P. A.'
'Tius, Marcus A.'
_publ_section_title
;
 Anion-accelerated asymmetric Nazarov cyclization: access to vicinal
 all-carbon quaternary stereocenters.
;
_journal_issue                   24
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5014
_journal_page_last               5020
_journal_paper_doi               10.1039/d3ob00735a
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C61 H55 F N3 O4 Rh, 1[CH3COOC2H5]'
_chemical_formula_sum            'C65 H63 F N3 O6 Rh'
_chemical_formula_weight         1104.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.747(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8510(17)
_cell_length_b                   15.3005(9)
_cell_length_c                   12.0037(7)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.12
_cell_measurement_theta_min      3.08
_cell_volume                     5262.2(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29351
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        65.166
_diffrn_reflns_theta_max         65.166
_diffrn_reflns_theta_min         3.085
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.119
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7550.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 3546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0765P)²+21.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                8278
_reflns_number_total             8808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00735a2.cif
_cod_data_source_block           tius005
_cod_depositor_comments
'Adding full bibliography for 7159384--7159386.cif.'
_cod_database_code               7159384
_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   0.961
_shelx_estimated_absorpt_t_min   0.684
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Y: Rh1(0.61356)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C31(H31), C33(H33), C36(H36), C54(H54), C56(H56), C59(H59)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C30(H30A,H30B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B),
 C37(H37A,H37B), C38(H38A,H38B), C53(H53A,H53B), C55(H55A,H55B), C57(H57A,H57B),
  C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C27(H27), C40(H40),
  C41(H41), C42(H42), C43(H43), C47(H47), C48(H48), C50(H50)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 168 electrons were 
found in a volume of 822Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3COOC2H5] per Asymmetric Unit 
which account for 192 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.30654(2) 0.613560 0.27030(3) 0.01786(16) Uani 1 1 d . . . . .
F1 F 0.42462(16) 0.5909(3) 0.6711(3) 0.0328(13) Uani 1 1 d . . . . .
O1 O 0.3016(2) 0.5101(4) 0.3863(5) 0.0217(14) Uani 1 1 d . . . . .
O2 O 0.44102(19) 0.5829(4) 0.4660(4) 0.0272(13) Uani 1 1 d . . . . .
O3 O 0.3109(2) 0.5172(4) -0.0443(5) 0.0251(14) Uani 1 1 d . . . . .
O4 O 0.22891(19) 0.7722(4) 0.4511(4) 0.0247(12) Uani 1 1 d . . . . .
N1 N 0.37960(19) 0.6064(6) 0.3365(4) 0.0206(13) Uani 1 1 d . . . . .
N2 N 0.3138(3) 0.5334(5) 0.1401(6) 0.0205(17) Uani 1 1 d . . . . .
N3 N 0.2884(3) 0.7034(5) 0.3838(6) 0.0206(16) Uani 1 1 d . . . . .
C1 C 0.3190(3) 0.5193(5) 0.4904(6) 0.0212(16) Uani 1 1 d . . . . .
C2 C 0.2921(3) 0.4961(6) 0.5771(7) 0.0281(19) Uani 1 1 d . . . . .
H2 H 0.261436 0.474203 0.558035 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3094(3) 0.5046(6) 0.6882(7) 0.0307(19) Uani 1 1 d . . . . .
H3 H 0.290338 0.488576 0.744291 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3543(3) 0.5361(6) 0.7204(7) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.366024 0.541528 0.797418 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3810(3) 0.5590(5) 0.6382(6) 0.0271(18) Uani 1 1 d . . . . .
C6 C 0.3658(3) 0.5526(5) 0.5225(6) 0.0213(16) Uani 1 1 d . . . . .
C7 C 0.3936(3) 0.5816(5) 0.4366(6) 0.0215(16) Uani 1 1 d . . . . .
C8 C 0.4621(3) 0.6115(9) 0.3710(5) 0.0322(16) Uani 1 1 d . . . . .
H8A H 0.482229 0.565146 0.345108 0.039 Uiso 1 1 calc R U . . .
H8B H 0.481230 0.664405 0.389268 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4208(3) 0.6320(5) 0.2798(6) 0.025(2) Uani 1 1 d . . . . .
H9 H 0.419747 0.696217 0.264538 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4288(3) 0.6280(8) 0.0730(6) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.426545 0.689964 0.071595 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4357(3) 0.5833(8) -0.0235(7) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.438722 0.614673 -0.090595 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4384(4) 0.4913(10) -0.0232(9) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.443388 0.460479 -0.089469 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4337(4) 0.4465(8) 0.0747(8) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.434746 0.384445 0.075377 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4275(3) 0.4922(7) 0.1732(8) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.424969 0.461029 0.240661 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4249(3) 0.5833(6) 0.1723(7) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.3089(3) 0.7032(6) 0.1493(8) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.3071(3) 0.7932(6) 0.1551(7) 0.0238(19) Uani 1 1 d . . . . .
H17 H 0.306914 0.820840 0.225938 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3056(3) 0.8445(6) 0.0580(7) 0.0273(18) Uani 1 1 d . . . . .
H18 H 0.303991 0.906301 0.064403 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3063(3) 0.8078(6) -0.0465(7) 0.0274(19) Uani 1 1 d . . . . .
H19 H 0.305569 0.844201 -0.110782 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3080(3) 0.7166(7) -0.0582(7) 0.025(2) Uani 1 1 d . . . . .
H20 H 0.308177 0.690302 -0.129828 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3094(3) 0.6660(6) 0.0385(8) 0.023(2) Uani 1 1 d . . . . .
C22 C 0.3111(3) 0.5725(6) 0.0448(7) 0.021(2) Uani 1 1 d . . . . .
C23 C 0.3136(3) 0.4332(5) 0.0038(6) 0.0212(17) Uani 1 1 d . . . . .
C24 C 0.3165(3) 0.3544(5) -0.0474(6) 0.0236(17) Uani 1 1 d . . . . .
H24 H 0.314046 0.348717 -0.126668 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3232(3) 0.2828(6) 0.0235(7) 0.0289(19) Uani 1 1 d . . . . .
H25 H 0.324797 0.226371 -0.008889 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3277(3) 0.2898(5) 0.1417(6) 0.0241(17) Uani 1 1 d . . . . .
C27 C 0.3235(3) 0.3717(5) 0.1905(6) 0.0226(17) Uani 1 1 d . . . . .
H27 H 0.325493 0.378654 0.269585 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3163(3) 0.4420(6) 0.1189(6) 0.0198(18) Uani 1 1 d . . . . .
C29 C 0.3413(3) 0.2092(6) 0.2128(7) 0.0263(18) Uani 1 1 d . . . . .
C30 C 0.3057(3) 0.1355(5) 0.1883(7) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.302151 0.121841 0.107099 0.037 Uiso 1 1 calc R U . . .
H30B H 0.275004 0.154719 0.208408 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3217(3) 0.0525(6) 0.2562(8) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.298208 0.004861 0.239301 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3692(4) 0.0224(6) 0.2258(9) 0.038(2) Uani 1 1 d . . . . .
H32A H 0.366535 0.006689 0.145258 0.045 Uiso 1 1 calc R U . . .
H32B H 0.379466 -0.030250 0.270020 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4056(3) 0.0954(5) 0.2501(8) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.436429 0.075556 0.228803 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3894(3) 0.1775(6) 0.1825(7) 0.0290(18) Uani 1 1 d . . . . .
H34A H 0.387003 0.164248 0.101315 0.035 Uiso 1 1 calc R U . . .
H34B H 0.412755 0.224651 0.198665 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3265(4) 0.0742(7) 0.3819(8) 0.041(2) Uani 1 1 d . . . . .
H35A H 0.295989 0.093479 0.403290 0.049 Uiso 1 1 calc R U . . .
H35B H 0.336460 0.021549 0.426295 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3627(4) 0.1470(6) 0.4065(7) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.365724 0.161182 0.488361 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4104(3) 0.1173(9) 0.3749(6) 0.0394(19) Uani 1 1 d . . . . .
H37A H 0.433688 0.164401 0.391687 0.047 Uiso 1 1 calc R U . . .
H37B H 0.421240 0.065124 0.419440 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3467(4) 0.2289(6) 0.3391(7) 0.034(2) Uani 1 1 d . . . . .
H38A H 0.369811 0.276251 0.356157 0.041 Uiso 1 1 calc R U . . .
H38B H 0.316418 0.249141 0.361032 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2371(2) 0.6139(8) 0.2272(5) 0.0235(13) Uani 1 1 d . . . . .
C40 C 0.2101(3) 0.5641(5) 0.1472(6) 0.0260(18) Uani 1 1 d . . . . .
H40 H 0.225071 0.523992 0.102656 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1613(3) 0.5717(5) 0.1307(6) 0.0259(18) Uani 1 1 d . . . . .
H41 H 0.143864 0.535480 0.076817 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1379(3) 0.6316(5) 0.1924(7) 0.029(2) Uani 1 1 d . . . . .
H42 H 0.104988 0.638757 0.178053 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1642(3) 0.6809(6) 0.2760(6) 0.0263(18) Uani 1 1 d . . . . .
H43 H 0.149388 0.721148 0.320603 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2127(3) 0.6698(5) 0.2925(6) 0.0260(18) Uani 1 1 d . . . . .
C45 C 0.2429(3) 0.7154(5) 0.3754(6) 0.0216(16) Uani 1 1 d . . . . .
C46 C 0.2701(3) 0.7989(5) 0.5138(6) 0.0257(17) Uani 1 1 d . . . . .
C47 C 0.2753(3) 0.8592(5) 0.6008(6) 0.0270(18) Uani 1 1 d . . . . .
H47 H 0.249388 0.887158 0.627822 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3206(3) 0.8756(5) 0.6450(6) 0.0248(17) Uani 1 1 d . . . . .
H48 H 0.325909 0.916353 0.704853 0.030 Uiso 1 1 calc R U . . .
C49 C 0.3601(3) 0.8349(5) 0.6064(6) 0.0238(17) Uani 1 1 d . . . . .
C50 C 0.3533(3) 0.7758(5) 0.5181(6) 0.0209(16) Uani 1 1 d . . . . .
H50 H 0.378877 0.748066 0.489471 0.025 Uiso 1 1 calc R U . . .
C51 C 0.3079(3) 0.7588(5) 0.4735(6) 0.0206(16) Uani 1 1 d . . . . .
C52 C 0.4081(3) 0.8558(5) 0.6652(6) 0.0224(16) Uani 1 1 d . . . . .
C53 C 0.4117(3) 0.8280(6) 0.7897(6) 0.0274(18) Uani 1 1 d . . . . .
H53A H 0.386729 0.857443 0.825763 0.033 Uiso 1 1 calc R U . . .
H53B H 0.406671 0.764184 0.794095 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4591(3) 0.8512(6) 0.8535(7) 0.032(2) Uani 1 1 d . . . . .
H54 H 0.460361 0.831614 0.933297 0.039 Uiso 1 1 calc R U . . .
C55 C 0.4983(3) 0.8062(6) 0.7974(7) 0.0322(19) Uani 1 1 d . . . . .
H55A H 0.529066 0.821966 0.837737 0.039 Uiso 1 1 calc R U . . .
H55B H 0.494702 0.741956 0.801072 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4959(3) 0.8346(6) 0.6771(7) 0.0313(19) Uani 1 1 d . . . . .
H56 H 0.520940 0.804397 0.640929 0.038 Uiso 1 1 calc R U . . .
C57 C 0.4479(3) 0.8118(5) 0.6126(6) 0.0249(17) Uani 1 1 d . . . . .
H57A H 0.447073 0.831033 0.533633 0.030 Uiso 1 1 calc R U . . .
H57B H 0.443407 0.747690 0.612854 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4665(4) 0.9492(7) 0.8494(7) 0.041(2) Uani 1 1 d . . . . .
H58A H 0.497054 0.964350 0.891349 0.049 Uiso 1 1 calc R U . . .
H58B H 0.441828 0.979285 0.885639 0.049 Uiso 1 1 calc R U . . .
C59 C 0.4650(4) 0.9802(6) 0.7269(8) 0.040(2) Uani 1 1 d . . . . .
H59 H 0.469988 1.044855 0.724968 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5036(3) 0.9337(6) 0.6734(8) 0.039(2) Uani 1 1 d . . . . .
H60A H 0.534395 0.948655 0.714522 0.046 Uiso 1 1 calc R U . . .
H60B H 0.503380 0.953096 0.594629 0.046 Uiso 1 1 calc R U . . .
C61 C 0.4163(3) 0.9565(6) 0.6614(7) 0.0309(19) Uani 1 1 d . . . . .
H61A H 0.391323 0.987257 0.695513 0.037 Uiso 1 1 calc R U . . .
H61B H 0.415262 0.975888 0.582407 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -2.00 -3.00 0.0220
-1.00 0.00 0.00 0.0040
-1.00 -2.00 -2.00 0.0200
-1.00 -2.00 0.00 0.0330
1.00 2.00 2.00 0.0300
1.00 0.00 0.00 0.0060
1.00 0.00 3.00 0.0370
2.00 2.00 1.00 0.0310
2.00 1.00 -3.00 0.0400
2.00 -2.00 1.00 0.0450
2.00 0.00 -1.00 0.0230
3.00 -2.00 -1.00 0.0120
3.00 0.00 1.00 0.0260
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
O1 Rh1 N1 81.9(3) . . ?
N2 Rh1 O1 94.4(3) . . ?
N2 Rh1 N1 93.9(3) . . ?
N2 Rh1 N3 169.3(3) . . ?
N3 Rh1 O1 91.2(2) . . ?
N3 Rh1 N1 95.9(3) . . ?
C16 Rh1 O1 174.6(3) . . ?
C16 Rh1 N1 100.7(3) . . ?
C16 Rh1 N2 80.8(3) . . ?
C16 Rh1 N3 93.2(4) . . ?
C16 Rh1 C39 86.0(4) . . ?
C39 Rh1 O1 91.7(3) . . ?
C39 Rh1 N1 172.9(3) . . ?
C39 Rh1 N2 89.7(4) . . ?
C39 Rh1 N3 81.0(4) . . ?
C1 O1 Rh1 120.1(5) . . ?
C7 O2 C8 107.8(5) . . ?
C22 O3 C23 104.5(6) . . ?
C45 O4 C46 104.3(6) . . ?
C7 N1 Rh1 123.0(5) . . ?
C7 N1 C9 109.0(6) . . ?
C9 N1 Rh1 127.9(4) . . ?
C22 N2 Rh1 113.9(6) . . ?
C22 N2 C28 107.3(7) . . ?
C28 N2 Rh1 138.4(6) . . ?
C45 N3 Rh1 111.9(6) . . ?
C45 N3 C51 105.9(7) . . ?
C51 N3 Rh1 142.2(6) . . ?
O1 C1 C2 119.8(8) . . ?
O1 C1 C6 122.4(7) . . ?
C2 C1 C6 117.8(7) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(8) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(8) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
F1 C5 C4 117.5(7) . . ?
F1 C5 C6 118.8(7) . . ?
C4 C5 C6 123.7(8) . . ?
C5 C6 C1 117.3(7) . . ?
C5 C6 C7 123.0(7) . . ?
C7 C6 C1 119.6(6) . . ?
O2 C7 C6 116.2(6) . . ?
N1 C7 O2 115.6(7) . . ?
N1 C7 C6 128.3(7) . . ?
O2 C8 H8A 110.7 . . ?
O2 C8 H8B 110.7 . . ?
O2 C8 C9 105.2(6) . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
N1 C9 C8 102.3(6) . . ?
N1 C9 H9 109.4 . . ?
N1 C9 C15 114.1(6) . . ?
C8 C9 H9 109.4 . . ?
C15 C9 C8 111.9(7) . . ?
C15 C9 H9 109.4 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C15 120.6(11) . . ?
C15 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(10) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(10) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(11) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(9) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C9 120.9(8) . . ?
C10 C15 C14 119.3(9) . . ?
C14 C15 C9 119.8(8) . . ?
C17 C16 Rh1 129.9(7) . . ?
C17 C16 C21 116.3(8) . . ?
C21 C16 Rh1 113.6(7) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(8) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(8) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.8(8) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 C16 123.0(9) . . ?
C20 C21 C22 126.6(10) . . ?
C22 C21 C16 110.4(9) . . ?
O3 C22 C21 125.5(9) . . ?
N2 C22 O3 113.8(8) . . ?
N2 C22 C21 120.7(9) . . ?
C24 C23 O3 128.9(7) . . ?
C24 C23 C28 122.6(8) . . ?
C28 C23 O3 108.3(7) . . ?
C23 C24 H24 122.1 . . ?
C23 C24 C25 115.8(7) . . ?
C25 C24 H24 122.1 . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 123.1(8) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C29 119.2(7) . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 C29 121.4(7) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.0(7) . . ?
C28 C27 H27 121.5 . . ?
C23 C28 N2 106.1(7) . . ?
C27 C28 N2 131.5(7) . . ?
C27 C28 C23 122.3(8) . . ?
C26 C29 C30 111.4(7) . . ?
C26 C29 C34 107.5(7) . . ?
C26 C29 C38 112.5(7) . . ?
C30 C29 C34 108.9(7) . . ?
C30 C29 C38 108.8(7) . . ?
C38 C29 C34 107.7(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.5(7) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31 109.7 . . ?
C32 C31 C30 109.9(8) . . ?
C32 C31 H31 109.7 . . ?
C32 C31 C35 108.7(8) . . ?
C35 C31 C30 109.0(8) . . ?
C35 C31 H31 109.7 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 C33 110.3(8) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C32 C33 H33 109.7 . . ?
C32 C33 C34 109.5(7) . . ?
C34 C33 H33 109.7 . . ?
C37 C33 C32 109.1(8) . . ?
C37 C33 H33 109.7 . . ?
C37 C33 C34 109.0(8) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C33 C34 C29 110.9(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C31 C35 H35A 109.9 . . ?
C31 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C31 109.1(8) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C35 C36 H36 109.1 . . ?
C35 C36 C37 110.3(9) . . ?
C35 C36 C38 109.7(8) . . ?
C37 C36 H36 109.1 . . ?
C38 C36 H36 109.1 . . ?
C38 C36 C37 109.5(8) . . ?
C33 C37 C36 109.1(7) . . ?
C33 C37 H37A 109.9 . . ?
C33 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C29 C38 H38A 109.6 . . ?
C29 C38 H38B 109.6 . . ?
C36 C38 C29 110.4(7) . . ?
C36 C38 H38A 109.6 . . ?
C36 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 Rh1 129.5(7) . . ?
C40 C39 C44 116.3(7) . . ?
C44 C39 Rh1 114.1(6) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(8) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(7) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(8) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.9(8) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 C45 112.5(7) . . ?
C43 C44 C39 123.7(7) . . ?
C43 C44 C45 123.9(8) . . ?
O4 C45 C44 125.2(7) . . ?
N3 C45 O4 114.3(7) . . ?
N3 C45 C44 120.4(7) . . ?
C47 C46 O4 127.6(8) . . ?
C51 C46 O4 109.8(7) . . ?
C51 C46 C47 122.5(8) . . ?
C46 C47 H47 122.5 . . ?
C48 C47 C46 115.0(8) . . ?
C48 C47 H47 122.5 . . ?
C47 C48 H48 118.1 . . ?
C47 C48 C49 123.8(7) . . ?
C49 C48 H48 118.1 . . ?
C48 C49 C52 118.7(7) . . ?
C50 C49 C48 119.1(8) . . ?
C50 C49 C52 122.2(7) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 C49 117.4(7) . . ?
C51 C50 H50 121.3 . . ?
C46 C51 N3 105.6(7) . . ?
C50 C51 N3 132.3(8) . . ?
C50 C51 C46 122.1(7) . . ?
C49 C52 C53 110.3(6) . . ?
C49 C52 C57 113.9(6) . . ?
C49 C52 C61 109.2(6) . . ?
C53 C52 C61 107.9(6) . . ?
C57 C52 C53 108.1(6) . . ?
C57 C52 C61 107.3(7) . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 112.0(7) . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C53 C54 H54 109.8 . . ?
C53 C54 C55 109.6(7) . . ?
C55 C54 H54 109.8 . . ?
C58 C54 C53 109.5(7) . . ?
C58 C54 H54 109.8 . . ?
C58 C54 C55 108.3(8) . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 C54 109.7(7) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C55 C56 H56 109.2 . . ?
C55 C56 C57 110.7(7) . . ?
C55 C56 C60 108.9(7) . . ?
C57 C56 H56 109.2 . . ?
C60 C56 H56 109.2 . . ?
C60 C56 C57 109.5(7) . . ?
C52 C57 C56 111.4(6) . . ?
C52 C57 H57A 109.3 . . ?
C52 C57 H57B 109.3 . . ?
C56 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C54 C58 H58A 109.6 . . ?
C54 C58 H58B 109.6 . . ?
C54 C58 C59 110.3(7) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C58 C59 H59 109.8 . . ?
C58 C59 C61 109.2(8) . . ?
C60 C59 C58 108.6(8) . . ?
C60 C59 H59 109.8 . . ?
C60 C59 C61 109.7(7) . . ?
C61 C59 H59 109.8 . . ?
C56 C60 H60A 109.8 . . ?
C56 C60 H60B 109.8 . . ?
C59 C60 C56 109.4(8) . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C52 C61 C59 110.1(7) . . ?
C52 C61 H61A 109.6 . . ?
C52 C61 H61B 109.6 . . ?
C59 C61 H61A 109.6 . . ?
C59 C61 H61B 109.6 . . ?
H61A C61 H61B 108.2 . . ?
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 O1 2.125(6) . ?
Rh1 N1 2.166(5) . ?
Rh1 N2 2.017(8) . ?
Rh1 N3 2.046(8) . ?
Rh1 C16 2.005(9) . ?
Rh1 C39 2.009(7) . ?
F1 C5 1.363(9) . ?
O1 C1 1.299(10) . ?
O2 C7 1.373(10) . ?
O2 C8 1.423(9) . ?
O3 C22 1.364(11) . ?
O3 C23 1.407(10) . ?
O4 C45 1.353(9) . ?
O4 C46 1.392(10) . ?
N1 C7 1.280(9) . ?
N1 C9 1.490(10) . ?
N2 C22 1.285(12) . ?
N2 C28 1.423(11) . ?
N3 C45 1.317(11) . ?
N3 C51 1.433(10) . ?
C1 C2 1.413(11) . ?
C1 C6 1.452(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(12) . ?
C5 C6 1.410(10) . ?
C6 C7 1.448(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.551(11) . ?
C9 H9 1.0000 . ?
C9 C15 1.508(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(14) . ?
C10 C15 1.390(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(14) . ?
C16 C17 1.380(13) . ?
C16 C21 1.448(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(13) . ?
C21 C22 1.434(11) . ?
C23 C24 1.360(11) . ?
C23 C28 1.382(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(11) . ?
C26 C27 1.395(11) . ?
C26 C29 1.525(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(11) . ?
C29 C30 1.530(12) . ?
C29 C34 1.552(12) . ?
C29 C38 1.536(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.550(12) . ?
C31 H31 1.0000 . ?
C31 C32 1.531(14) . ?
C31 C35 1.535(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.538(13) . ?
C33 H33 1.0000 . ?
C33 C34 1.539(11) . ?
C33 C37 1.525(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.531(14) . ?
C36 H36 1.0000 . ?
C36 C37 1.540(13) . ?
C36 C38 1.534(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.391(12) . ?
C39 C44 1.402(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.402(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.405(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(12) . ?
C44 C45 1.427(11) . ?
C46 C47 1.389(11) . ?
C46 C51 1.385(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.422(11) . ?
C49 C50 1.390(11) . ?
C49 C52 1.513(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(11) . ?
C52 C53 1.545(10) . ?
C52 C57 1.528(11) . ?
C52 C61 1.561(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.531(12) . ?
C54 H54 1.0000 . ?
C54 C55 1.544(12) . ?
C54 C58 1.515(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.501(11) . ?
C56 H56 1.0000 . ?
C56 C57 1.546(12) . ?
C56 C60 1.534(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.542(13) . ?
C59 H59 1.0000 . ?
C59 C60 1.525(14) . ?
C59 C61 1.570(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C1 C2 132.3(7) . . . . ?
Rh1 O1 C1 C6 -48.0(10) . . . . ?
Rh1 N1 C7 O2 -178.4(5) . . . . ?
Rh1 N1 C7 C6 1.3(13) . . . . ?
Rh1 N1 C9 C8 179.7(7) . . . . ?
Rh1 N1 C9 C15 -59.2(10) . . . . ?
Rh1 N2 C22 O3 -173.2(6) . . . . ?
Rh1 N2 C22 C21 7.9(13) . . . . ?
Rh1 N2 C28 C23 170.2(7) . . . . ?
Rh1 N2 C28 C27 -14.8(16) . . . . ?
Rh1 N3 C45 O4 178.0(5) . . . . ?
Rh1 N3 C45 C44 -1.3(9) . . . . ?
Rh1 N3 C51 C46 -177.0(7) . . . . ?
Rh1 N3 C51 C50 3.7(15) . . . . ?
Rh1 C16 C17 C18 -174.9(7) . . . . ?
Rh1 C16 C21 C20 175.8(7) . . . . ?
Rh1 C16 C21 C22 -3.7(11) . . . . ?
Rh1 C39 C40 C41 178.1(7) . . . . ?
Rh1 C39 C44 C43 179.2(6) . . . . ?
Rh1 C39 C44 C45 0.7(10) . . . . ?
F1 C5 C6 C1 -179.3(7) . . . . ?
F1 C5 C6 C7 -2.4(12) . . . . ?
O1 C1 C2 C3 179.7(8) . . . . ?
O1 C1 C6 C5 -179.4(7) . . . . ?
O1 C1 C6 C7 3.6(12) . . . . ?
O2 C8 C9 N1 -3.0(10) . . . . ?
O2 C8 C9 C15 -125.6(8) . . . . ?
O3 C23 C24 C25 174.2(8) . . . . ?
O3 C23 C28 N2 1.4(9) . . . . ?
O3 C23 C28 C27 -174.1(8) . . . . ?
O4 C46 C47 C48 -177.5(7) . . . . ?
O4 C46 C51 N3 -1.5(9) . . . . ?
O4 C46 C51 C50 177.9(7) . . . . ?
N1 C9 C15 C10 125.8(8) . . . . ?
N1 C9 C15 C14 -57.6(10) . . . . ?
C1 C2 C3 C4 -0.3(14) . . . . ?
C1 C6 C7 O2 -158.0(7) . . . . ?
C1 C6 C7 N1 22.3(13) . . . . ?
C2 C1 C6 C5 0.3(11) . . . . ?
C2 C1 C6 C7 -176.7(7) . . . . ?
C2 C3 C4 C5 0.2(14) . . . . ?
C3 C4 C5 F1 179.1(8) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C4 C5 C6 C1 -0.3(12) . . . . ?
C4 C5 C6 C7 176.6(8) . . . . ?
C5 C6 C7 O2 25.2(11) . . . . ?
C5 C6 C7 N1 -154.5(9) . . . . ?
C6 C1 C2 C3 0.0(13) . . . . ?
C7 O2 C8 C9 2.6(10) . . . . ?
C7 N1 C9 C8 2.4(10) . . . . ?
C7 N1 C9 C15 123.5(8) . . . . ?
C8 O2 C7 N1 -1.1(10) . . . . ?
C8 O2 C7 C6 179.1(8) . . . . ?
C8 C9 C15 C10 -118.6(9) . . . . ?
C8 C9 C15 C14 57.9(10) . . . . ?
C9 N1 C7 O2 -1.0(10) . . . . ?
C9 N1 C7 C6 178.8(8) . . . . ?
C10 C11 C12 C13 0.4(15) . . . . ?
C11 C10 C15 C9 175.5(8) . . . . ?
C11 C10 C15 C14 -1.0(12) . . . . ?
C11 C12 C13 C14 -1.5(15) . . . . ?
C12 C13 C14 C15 1.4(15) . . . . ?
C13 C14 C15 C9 -176.7(8) . . . . ?
C13 C14 C15 C10 -0.1(13) . . . . ?
C15 C10 C11 C12 0.9(14) . . . . ?
C16 C17 C18 C19 -0.7(14) . . . . ?
C16 C21 C22 O3 178.4(7) . . . . ?
C16 C21 C22 N2 -2.8(16) . . . . ?
C17 C16 C21 C20 -0.2(14) . . . . ?
C17 C16 C21 C22 -179.7(9) . . . . ?
C17 C18 C19 C20 0.8(14) . . . . ?
C18 C19 C20 C21 -0.6(14) . . . . ?
C19 C20 C21 C16 0.3(14) . . . . ?
C19 C20 C21 C22 179.8(11) . . . . ?
C20 C21 C22 O3 -1.1(19) . . . . ?
C20 C21 C22 N2 177.7(8) . . . . ?
C21 C16 C17 C18 0.4(13) . . . . ?
C22 O3 C23 C24 -177.1(9) . . . . ?
C22 O3 C23 C28 -1.1(9) . . . . ?
C22 N2 C28 C23 -1.2(10) . . . . ?
C22 N2 C28 C27 173.8(9) . . . . ?
C23 O3 C22 N2 0.3(10) . . . . ?
C23 O3 C22 C21 179.1(11) . . . . ?
C23 C24 C25 C26 -1.1(13) . . . . ?
C24 C23 C28 N2 177.7(8) . . . . ?
C24 C23 C28 C27 2.2(13) . . . . ?
C24 C25 C26 C27 2.6(13) . . . . ?
C24 C25 C26 C29 -172.0(8) . . . . ?
C25 C26 C27 C28 -1.7(12) . . . . ?
C25 C26 C29 C30 -59.9(10) . . . . ?
C25 C26 C29 C34 59.3(10) . . . . ?
C25 C26 C29 C38 177.6(8) . . . . ?
C26 C27 C28 N2 -174.9(9) . . . . ?
C26 C27 C28 C23 -0.6(12) . . . . ?
C26 C29 C30 C31 176.7(7) . . . . ?
C26 C29 C34 C33 -179.5(7) . . . . ?
C26 C29 C38 C36 -177.3(8) . . . . ?
C27 C26 C29 C30 125.6(8) . . . . ?
C27 C26 C29 C34 -115.2(8) . . . . ?
C27 C26 C29 C38 3.2(12) . . . . ?
C28 N2 C22 O3 0.6(11) . . . . ?
C28 N2 C22 C21 -178.3(10) . . . . ?
C28 C23 C24 C25 -1.3(12) . . . . ?
C29 C26 C27 C28 172.8(8) . . . . ?
C29 C30 C31 C32 -59.1(10) . . . . ?
C29 C30 C31 C35 60.0(10) . . . . ?
C30 C29 C34 C33 -58.7(9) . . . . ?
C30 C29 C38 C36 58.8(10) . . . . ?
C30 C31 C32 C33 58.6(10) . . . . ?
C30 C31 C35 C36 -60.0(10) . . . . ?
C31 C32 C33 C34 -58.5(10) . . . . ?
C31 C32 C33 C37 60.7(10) . . . . ?
C31 C35 C36 C37 -60.2(9) . . . . ?
C31 C35 C36 C38 60.5(10) . . . . ?
C32 C31 C35 C36 59.9(10) . . . . ?
C32 C33 C34 C29 58.7(10) . . . . ?
C32 C33 C37 C36 -59.3(11) . . . . ?
C34 C29 C30 C31 58.3(9) . . . . ?
C34 C29 C38 C36 -59.1(10) . . . . ?
C34 C33 C37 C36 60.2(11) . . . . ?
C35 C31 C32 C33 -60.7(10) . . . . ?
C35 C36 C37 C33 60.0(11) . . . . ?
C35 C36 C38 C29 -60.2(11) . . . . ?
C37 C33 C34 C29 -60.5(9) . . . . ?
C37 C36 C38 C29 60.9(11) . . . . ?
C38 C29 C30 C31 -58.8(10) . . . . ?
C38 C29 C34 C33 59.1(9) . . . . ?
C38 C36 C37 C33 -60.8(11) . . . . ?
C39 C40 C41 C42 1.7(12) . . . . ?
C39 C44 C45 O4 -178.7(7) . . . . ?
C39 C44 C45 N3 0.5(11) . . . . ?
C40 C39 C44 C43 -4.0(13) . . . . ?
C40 C39 C44 C45 177.5(8) . . . . ?
C40 C41 C42 C43 -3.5(11) . . . . ?
C41 C42 C43 C44 1.5(11) . . . . ?
C42 C43 C44 C39 2.3(12) . . . . ?
C42 C43 C44 C45 -179.3(7) . . . . ?
C43 C44 C45 O4 2.8(12) . . . . ?
C43 C44 C45 N3 -178.0(7) . . . . ?
C44 C39 C40 C41 2.0(13) . . . . ?
C45 O4 C46 C47 178.0(8) . . . . ?
C45 O4 C46 C51 0.9(8) . . . . ?
C45 N3 C51 C46 1.6(9) . . . . ?
C45 N3 C51 C50 -177.7(8) . . . . ?
C46 O4 C45 N3 0.1(8) . . . . ?
C46 O4 C45 C44 179.4(7) . . . . ?
C46 C47 C48 C49 0.1(12) . . . . ?
C47 C46 C51 N3 -178.8(7) . . . . ?
C47 C46 C51 C50 0.6(12) . . . . ?
C47 C48 C49 C50 0.7(12) . . . . ?
C47 C48 C49 C52 -177.6(7) . . . . ?
C48 C49 C50 C51 -0.9(11) . . . . ?
C48 C49 C52 C53 61.1(9) . . . . ?
C48 C49 C52 C57 -177.1(7) . . . . ?
C48 C49 C52 C61 -57.2(9) . . . . ?
C49 C50 C51 N3 179.5(8) . . . . ?
C49 C50 C51 C46 0.3(11) . . . . ?
C49 C52 C53 C54 -177.8(7) . . . . ?
C49 C52 C57 C56 -179.3(6) . . . . ?
C49 C52 C61 C59 177.3(7) . . . . ?
C50 C49 C52 C53 -117.1(8) . . . . ?
C50 C49 C52 C57 4.7(10) . . . . ?
C50 C49 C52 C61 124.6(8) . . . . ?
C51 N3 C45 O4 -1.1(9) . . . . ?
C51 N3 C45 C44 179.6(7) . . . . ?
C51 C46 C47 C48 -0.7(12) . . . . ?
C52 C49 C50 C51 177.3(7) . . . . ?
C52 C53 C54 C55 -58.5(9) . . . . ?
C52 C53 C54 C58 60.2(9) . . . . ?
C53 C52 C57 C56 -56.4(9) . . . . ?
C53 C52 C61 C59 57.5(9) . . . . ?
C53 C54 C55 C56 58.4(10) . . . . ?
C53 C54 C58 C59 -59.8(10) . . . . ?
C54 C55 C56 C57 -58.6(9) . . . . ?
C54 C55 C56 C60 61.8(10) . . . . ?
C54 C58 C59 C60 -59.9(10) . . . . ?
C54 C58 C59 C61 59.7(10) . . . . ?
C55 C54 C58 C59 59.7(9) . . . . ?
C55 C56 C57 C52 59.1(9) . . . . ?
C55 C56 C60 C59 -61.7(9) . . . . ?
C57 C52 C53 C54 57.1(9) . . . . ?
C57 C52 C61 C59 -58.8(8) . . . . ?
C57 C56 C60 C59 59.6(9) . . . . ?
C58 C54 C55 C56 -61.0(9) . . . . ?
C58 C59 C60 C56 59.7(10) . . . . ?
C58 C59 C61 C52 -58.9(10) . . . . ?
C60 C56 C57 C52 -61.0(9) . . . . ?
C60 C59 C61 C52 60.0(10) . . . . ?
C61 C52 C53 C54 -58.7(9) . . . . ?
C61 C52 C57 C56 59.7(8) . . . . ?
C61 C59 C60 C56 -59.5(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.241 -0.957 410.5 83.7 '2 CH3COOC2H5'
2 0.500 0.259 -0.232 410.5 83.7 '2 CH3COOC2H5'
