#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:21:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133775.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_7133775
loop_
_publ_author_name
'Tsoukatos, Steven'
'Maibam, Ashakiran'
'Babarao, Ravichandar'
'Bloch, Witold M.'
_publ_section_title
;
 Topological control in paddlewheel metal-organic cages via ligand
 length variation.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13183
_journal_page_last               13186
_journal_paper_doi               10.1039/d4cc03769c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C153 H117 N3 O56 Rh8, (C3 N1 H7 O1)14, (H2 O1)4'
_chemical_formula_sum            'C195 H223 N17 O74 Rh8'
_chemical_formula_weight         4812.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.541(4)
_cell_length_b                   30.103(6)
_cell_length_c                   19.898(4)
_cell_measurement_reflns_used    13378
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      0.90
_cell_volume                     10681(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.839
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.839
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78784
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        23.357
_diffrn_reflns_theta_max         23.357
_diffrn_reflns_theta_min         1.121
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13321
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0829
_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)+(0.1779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7171
_reflns_number_total             13321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03769c2.cif
_cod_data_source_block           1Rh
_cod_depositor_comments
'Adding full bibliography for 7133774--7133778.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7133775
_shelx_shelxl_version_number     2019/3
_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, y+1/2, -z'
'-x, -y, -z'
'x, -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
Rh01 Rh 0.83707(7) 0.750000 0.55233(7) 0.1103(4) Uani 1 2 d DS T P . .
Rh02 Rh 0.94004(7) 0.750000 0.51707(7) 0.1181(5) Uani 1 2 d S T P . .
O2 O 0.6415(5) 0.6852(3) 0.7377(5) 0.167(3) Uani 1 1 d D . . . .
Rh03 Rh 0.41497(7) 0.750000 0.41356(7) 0.1210(5) Uani 1 2 d DS T P . .
O3 O 0.5159(6) 0.750000 0.5154(6) 0.153(4) Uani 1 2 d DS T P . .
Rh04 Rh 0.30372(7) 0.750000 0.30165(7) 0.1310(5) Uani 1 2 d DS T P . .
O4 O 0.7403(6) 0.750000 0.5828(7) 0.149(4) Uani 1 2 d DS T P . .
Rh05 Rh 0.64496(6) 0.62381(3) 0.80282(6) 0.1343(4) Uani 1 1 d D U . . .
O5 O 0.2026(6) 0.750000 0.1974(7) 0.275(11) Uani 1 2 d DS T P . .
Rh06 Rh 0.65034(6) 0.56047(3) 0.87732(6) 0.1414(4) Uani 1 1 d . U . . .
O1_1 O 0.7318(5) 0.9635(3) 0.8525(5) 0.159(3) Uani 1 1 d D U . . .
O2_1 O 0.7270(4) 0.9038(3) 0.7791(4) 0.144(3) Uani 1 1 d D U . . .
C3_1 C 0.7576(5) 0.9381(4) 0.8145(6) 0.152(4) Uani 1 1 d D U . . .
C4_1 C 0.8300(5) 0.9534(3) 0.8138(6) 0.146(4) Uani 1 1 d D U . . .
C5_1 C 0.8631(6) 0.9923(4) 0.8512(7) 0.177(5) Uani 1 1 d D U . . .
H5_1 H 0.837196 1.010462 0.870668 0.212 Uiso 1 1 calc R U . . .
C6_1 C 0.9339(6) 1.0035(4) 0.8590(7) 0.174(5) Uani 1 1 d D U . . .
H6_1 H 0.955638 1.029290 0.884384 0.208 Uiso 1 1 calc R U . . .
C7_1 C 0.9745(5) 0.9772(3) 0.8300(6) 0.151(4) Uani 1 1 d D U . . .
C8_1 C 1.0483(5) 0.9876(3) 0.8419(6) 0.163(4) Uani 1 1 d D U . . .
C9_1 C 1.0868(5) 0.9627(3) 0.8115(6) 0.162(4) Uani 1 1 d D U . . .
C10_1 C 1.0540(5) 0.9248(3) 0.7674(5) 0.140(3) Uani 1 1 d D U . . .
C11_1 C 1.0944(5) 0.8996(3) 0.7361(6) 0.147(4) Uani 1 1 d D U . . .
H11_1 H 1.143475 0.907236 0.745058 0.177 Uiso 1 1 calc R U . . .
C12_1 C 1.0609(5) 0.8641(3) 0.6926(5) 0.141(4) Uani 1 1 d D U . . .
H12_1 H 1.087434 0.847908 0.671375 0.169 Uiso 1 1 calc R U . . .
C13_1 C 0.9881(5) 0.8514(3) 0.6793(5) 0.117(3) Uani 1 1 d D U . . .
C14_1 C 0.9491(5) 0.8751(3) 0.7109(5) 0.120(3) Uani 1 1 d D U . . .
H14_1 H 0.901000 0.865923 0.703253 0.144 Uiso 1 1 calc R U . . .
C15_1 C 0.9795(5) 0.9127(3) 0.7546(5) 0.131(3) Uani 1 1 d D U . . .
C16_1 C 0.9395(5) 0.9392(3) 0.7871(5) 0.143(4) Uani 1 1 d D U . . .
C17_1 C 0.8670(5) 0.9286(3) 0.7811(6) 0.145(4) Uani 1 1 d D U . . .
H17_1 H 0.843125 0.903702 0.753812 0.174 Uiso 1 1 calc R U . . .
O18_1 O 1.0820(5) 1.0243(3) 0.8844(6) 0.181(3) Uani 1 1 d D U . . .
O19_1 O 1.1571(5) 0.9750(3) 0.8207(6) 0.186(3) Uani 1 1 d D U . . .
C20_1 C 1.1319(11) 1.0138(6) 0.9587(9) 0.287(12) Uani 1 1 d D U . . .
H20A_1 H 1.153131 1.040681 0.984856 0.430 Uiso 1 1 calc R U . . .
H20B_1 H 1.104558 0.998800 0.982601 0.430 Uiso 1 1 calc R U . . .
H20C_1 H 1.171284 0.994850 0.958454 0.430 Uiso 1 1 calc R U . . .
C21_1 C 1.1666(10) 1.0121(5) 0.7808(11) 0.259(10) Uani 1 1 d D U . . .
H21A_1 H 1.219035 1.016515 0.793240 0.389 Uiso 1 1 calc R U . . .
H21B_1 H 1.140984 1.006525 0.728935 0.389 Uiso 1 1 calc R U . . .
H21C_1 H 1.146154 1.038205 0.793371 0.389 Uiso 1 1 calc R U . . .
C22_1 C 0.9533(5) 0.8125(3) 0.6296(5) 0.118(3) Uani 1 1 d D U . . .
O23_1 O 0.8907(4) 0.7986(2) 0.6263(4) 0.120(2) Uani 1 1 d D U . . .
O24_1 O 0.9885(4) 0.7977(2) 0.5928(4) 0.120(2) Uani 1 1 d D U . . .
O1_2 O 0.5697(5) 0.5334(3) 0.7902(5) 0.160(3) Uani 1 1 d D U . . .
O2_2 O 0.5637(5) 0.5937(3) 0.7195(4) 0.146(2) Uani 1 1 d D U . . .
C3_2 C 0.5398(5) 0.5567(4) 0.7314(6) 0.144(4) Uani 1 1 d D U . . .
C4_2 C 0.4692(5) 0.5376(3) 0.6728(5) 0.143(3) Uani 1 1 d D U . . .
C5_2 C 0.4438(6) 0.4956(3) 0.6810(6) 0.164(4) Uani 1 1 d D U . . .
H5_2 H 0.474053 0.477544 0.719601 0.197 Uiso 1 1 calc R U . . .
C6_2 C 0.3755(7) 0.4806(4) 0.6333(7) 0.180(5) Uani 1 1 d D U . . .
H6_2 H 0.360786 0.451846 0.638327 0.216 Uiso 1 1 calc R U . . .
C7_2 C 0.3268(6) 0.5080(3) 0.5767(6) 0.172(5) Uani 1 1 d D U . . .
C8_2 C 0.2525(6) 0.4936(4) 0.5306(6) 0.202(6) Uani 1 1 d D U . . .
C9_2 C 0.2065(6) 0.5203(4) 0.4767(6) 0.218(7) Uani 1 1 d D U . . .
C10_2 C 0.2303(6) 0.5617(3) 0.4602(6) 0.182(5) Uani 1 1 d D U . . .
C11_2 C 0.1838(6) 0.5870(4) 0.3979(7) 0.220(7) Uani 1 1 d D U . . .
H11_2 H 0.136595 0.576485 0.367205 0.264 Uiso 1 1 calc R U . . .
C12_2 C 0.2082(6) 0.6267(4) 0.3831(6) 0.189(6) Uani 1 1 d D U . . .
H12_2 H 0.176486 0.643505 0.343312 0.226 Uiso 1 1 calc R U . . .
C13_2 C 0.2794(5) 0.6426(3) 0.4262(5) 0.143(4) Uani 1 1 d D U . . .
C14_2 C 0.3263(5) 0.6182(3) 0.4858(5) 0.137(3) Uani 1 1 d D U . . .
H14_2 H 0.374016 0.628936 0.514383 0.164 Uiso 1 1 calc R U . . .
C15_2 C 0.3035(5) 0.5770(3) 0.5048(5) 0.148(4) Uani 1 1 d D U . . .
C16_2 C 0.3532(5) 0.5496(3) 0.5645(5) 0.150(4) Uani 1 1 d D U . . .
C17_2 C 0.4251(5) 0.5633(3) 0.6140(5) 0.138(3) Uani 1 1 d D U . . .
H17_2 H 0.443213 0.590618 0.606729 0.165 Uiso 1 1 calc R U . . .
O18_2 O 0.2318(7) 0.4510(4) 0.5412(7) 0.251(6) Uani 1 1 d D U . . .
O19_2 O 0.1304(6) 0.5114(4) 0.4391(7) 0.231(5) Uani 1 1 d D U . . .
C20_2 C 0.1859(16) 0.4503(11) 0.5824(16) 0.45(2) Uani 1 1 d D U . . .
H20A_2 H 0.173167 0.420168 0.588233 0.681 Uiso 1 1 calc R U . . .
H20B_2 H 0.213101 0.463326 0.630028 0.681 Uiso 1 1 calc R U . . .
H20C_2 H 0.140849 0.466979 0.556465 0.681 Uiso 1 1 calc R U . . .
C21_2 C 0.1223(14) 0.4815(8) 0.3816(12) 0.313(13) Uani 1 1 d D U . . .
H21A_2 H 0.070106 0.474742 0.354479 0.469 Uiso 1 1 calc R U . . .
H21B_2 H 0.141847 0.494751 0.349273 0.469 Uiso 1 1 calc R U . . .
H21C_2 H 0.149275 0.454658 0.402094 0.469 Uiso 1 1 calc R U . . .
C22_2 C 0.3069(6) 0.6857(3) 0.4068(6) 0.130(3) Uani 1 1 d D U . . .
O23_2 O 0.3687(4) 0.7003(2) 0.4506(4) 0.129(2) Uani 1 1 d D U . . .
O24_2 O 0.2626(4) 0.7017(3) 0.3452(4) 0.136(2) Uani 1 1 d D U . . .
O1_3 O 0.3532(4) 0.7017(3) 0.2644(4) 0.157(3) Uani 1 1 d D U . . .
O2_3 O 0.4569(4) 0.7035(3) 0.3682(4) 0.134(2) Uani 1 1 d D U . . .
C3_3 C 0.4188(6) 0.6914(3) 0.3026(6) 0.143(4) Uani 1 1 d D U . . .
C4_3 C 0.4546(5) 0.6593(3) 0.2690(5) 0.135(3) Uani 1 1 d D U . . .
C5_3 C 0.4129(5) 0.6338(4) 0.2091(6) 0.159(4) Uani 1 1 d D U . . .
H5_3 H 0.360835 0.634247 0.190828 0.191 Uiso 1 1 calc R U . . .
C6_3 C 0.4477(5) 0.6075(4) 0.1758(6) 0.152(4) Uani 1 1 d D U . . .
H6_3 H 0.418701 0.589334 0.136758 0.183 Uiso 1 1 calc R U . . .
C7_3 C 0.5262(4) 0.6076(3) 0.1996(5) 0.126(3) Uani 1 1 d D U . . .
C8_3 C 0.5629(5) 0.5826(3) 0.1637(5) 0.121(3) Uani 1 1 d D U . . .
C9_3 C 0.6394(5) 0.5847(3) 0.1859(5) 0.129(3) Uani 1 1 d D U . . .
C10_3 C 0.6851(5) 0.6113(3) 0.2465(5) 0.127(3) Uani 1 1 d D U . . .
C11_3 C 0.7629(5) 0.6169(4) 0.2672(5) 0.151(4) Uani 1 1 d D U . . .
H11_3 H 0.785536 0.602928 0.239877 0.181 Uiso 1 1 calc R U . . .
C12_3 C 0.8055(5) 0.6423(3) 0.3261(5) 0.143(4) Uani 1 1 d D U . . .
H12_3 H 0.856703 0.644956 0.338789 0.171 Uiso 1 1 calc R U . . .
C13_3 C 0.7734(4) 0.6644(3) 0.3677(5) 0.128(3) Uani 1 1 d D U . . .
C14_3 C 0.6979(4) 0.6606(3) 0.3474(5) 0.122(3) Uani 1 1 d D U . . .
H14_3 H 0.676416 0.675274 0.375167 0.147 Uiso 1 1 calc R U . . .
C15_3 C 0.6509(4) 0.6353(3) 0.2857(5) 0.124(3) Uani 1 1 d D U . . .
C16_3 C 0.5695(4) 0.6342(3) 0.2614(5) 0.123(3) Uani 1 1 d D U . . .
C17_3 C 0.5323(5) 0.6598(3) 0.2951(5) 0.128(3) Uani 1 1 d D U . . .
H17_3 H 0.560054 0.677260 0.335643 0.154 Uiso 1 1 calc R U . . .
O18_3 O 0.5180(4) 0.5582(2) 0.1039(4) 0.136(2) Uani 1 1 d D U . . .
O19_3 O 0.6744(4) 0.5612(2) 0.1497(4) 0.136(2) Uani 1 1 d D U . . .
C20_3 C 0.5295(8) 0.5102(3) 0.1099(7) 0.162(5) Uani 1 1 d D U . . .
H20A_3 H 0.495570 0.496167 0.065349 0.243 Uiso 1 1 calc R U . . .
H20B_3 H 0.580221 0.503531 0.117462 0.243 Uiso 1 1 calc R U . . .
H20C_3 H 0.520368 0.499205 0.150756 0.243 Uiso 1 1 calc R U . . .
C21_3 C 0.6646(7) 0.5788(4) 0.0806(6) 0.157(4) Uani 1 1 d D U . . .
H21A_3 H 0.690652 0.560607 0.059083 0.236 Uiso 1 1 calc R U . . .
H21B_3 H 0.612165 0.579454 0.048695 0.236 Uiso 1 1 calc R U . . .
H21C_3 H 0.684400 0.608489 0.087040 0.236 Uiso 1 1 calc R U . . .
C22_3 C 0.8186(5) 0.6922(3) 0.4336(5) 0.123(3) Uani 1 1 d D U . . .
O23_3 O 0.7882(4) 0.7034(2) 0.4751(4) 0.1155(19) Uani 1 1 d D U . . .
O24_3 O 0.8839(4) 0.7036(3) 0.4388(4) 0.137(2) Uani 1 1 d D U . . .
C20_4^a C 0.2641(10) 0.7035(10) 1.0145(19) 0.444(19) Uani 1 1 d D U . A -1
H20A_4^a H 0.248958 0.684758 1.045026 0.667 Uiso 0.5 1 calc R U P A -1
H20B_4^a H 0.246834 0.733272 1.015595 0.667 Uiso 0.5 1 calc R U P A -1
H20C_4^a H 0.242669 0.692619 0.964822 0.667 Uiso 0.5 1 calc R U P A -1
H20D_4^a H 0.243349 0.722341 0.971936 0.667 Uiso 0.5 1 calc R U P A -1
H20E_4^a H 0.245473 0.673828 1.001367 0.667 Uiso 0.5 1 calc R U P A -1
H20F_4^a H 0.249638 0.714480 1.052140 0.667 Uiso 0.5 1 calc R U P A -1
O1_4 O 0.5715(4) 0.5910(3) 0.9048(5) 0.145(3) Uani 1 1 d D U . . .
O2_4 O 0.5681(4) 0.6507(3) 0.8349(4) 0.140(2) Uani 1 1 d D U . . .
C3_4 C 0.5536(5) 0.6301(3) 0.8824(6) 0.141(4) Uani 1 1 d D U . . .
C4_4 C 0.5077(5) 0.6550(3) 0.9156(5) 0.144(4) Uani 1 1 d D U . . .
C5_4 C 0.4751(7) 0.6332(4) 0.9566(7) 0.169(5) Uani 1 1 d D U . . .
H5_4 H 0.484100 0.603036 0.966449 0.203 Uiso 1 1 calc R U . . .
C6_4 C 0.4300(7) 0.6555(4) 0.9826(7) 0.185(5) Uani 1 1 d D U . . .
H6_4 H 0.402767 0.639871 1.003641 0.223 Uiso 1 1 calc R U . . .
C7_4 C 0.4246(6) 0.7021(4) 0.9776(6) 0.166(4) Uani 1 1 d D U . . .
C8_4 C 0.3827(7) 0.7279(4) 1.0079(7) 0.191(6) Uani 1 1 d D U . . .
C16_4 C 0.4630(6) 0.7254(3) 0.9411(6) 0.154(4) Uani 1 1 d D U . . .
C17_4 C 0.5029(6) 0.7004(3) 0.9094(5) 0.145(4) Uani 1 1 d D U . . .
H17_4 H 0.526625 0.714985 0.883606 0.174 Uiso 1 1 calc R U . . .
O18_4 O 0.3456(7) 0.7034(4) 1.0419(8) 0.256(6) Uani 1 1 d D U . . .
C20_5^a C 0.9521(13) 0.7069(9) 1.3312(9) 0.373(16) Uani 1 1 d D U . B -1
H20A_5^a H 0.983054 0.689565 1.373109 0.560 Uiso 0.5 1 calc R U P B -1
H20B_5^a H 0.953457 0.737462 1.345317 0.560 Uiso 0.5 1 calc R U P B -1
H20C_5^a H 0.901382 0.696195 1.312929 0.560 Uiso 0.5 1 calc R U P B -1
H20D_5^a H 0.908875 0.725916 1.314461 0.560 Uiso 0.5 1 calc R U P B -1
H20E_5^a H 0.938472 0.678019 1.342253 0.560 Uiso 0.5 1 calc R U P B -1
H20F_5^a H 0.990546 0.719286 1.374641 0.560 Uiso 0.5 1 calc R U P B -1
O1_5 O 0.7329(4) 0.5923(3) 0.9643(5) 0.152(3) Uani 1 1 d D U . . .
O2_5 O 0.7259(4) 0.6520(2) 0.8931(4) 0.142(2) Uani 1 1 d D U . . .
C3_5 C 0.7486(5) 0.6312(3) 0.9547(6) 0.143(4) Uani 1 1 d D U . . .
C4_5 C 0.8000(5) 0.6559(3) 1.0216(5) 0.151(4) Uani 1 1 d D U . . .
C5_5 C 0.8408(7) 0.6338(4) 1.0873(6) 0.168(5) Uani 1 1 d D U . . .
H5_5 H 0.837035 0.603073 1.089498 0.201 Uiso 1 1 calc R U . . .
C6_5 C 0.8863(7) 0.6567(4) 1.1484(6) 0.176(5) Uani 1 1 d D U . . .
H6_5 H 0.915362 0.641278 1.191087 0.211 Uiso 1 1 calc R U . . .
C7_5 C 0.8898(6) 0.7038(4) 1.1477(5) 0.160(4) Uani 1 1 d D U . . .
C8_5 C 0.9351(7) 0.7279(4) 1.2127(6) 0.189(6) Uani 1 1 d D U . . .
C16_5 C 0.8477(6) 0.7270(3) 1.0814(5) 0.147(4) Uani 1 1 d D U . . .
C17_5 C 0.8036(5) 0.7017(3) 1.0192(6) 0.150(4) Uani 1 1 d D U . . .
H17_5 H 0.776145 0.716275 0.975098 0.180 Uiso 1 1 calc R U . . .
O18_5 O 0.9796(7) 0.7030(5) 1.2741(5) 0.236(5) Uani 1 1 d D U . . .
O1_6 O 0.6542(6) 0.5025(3) 0.9492(6) 0.185(2) Uani 1 1 d D U . . .
N1_6 N 0.7075(6) 0.4393(4) 1.0043(7) 0.185(2) Uani 1 1 d D U . . .
C1_6 C 0.6924(7) 0.4704(5) 0.9503(7) 0.161(4) Uani 1 1 d D U . . .
H1_6 H 0.711166 0.467072 0.914519 0.193 Uiso 1 1 calc R U . . .
C2_6 C 0.6750(8) 0.4439(5) 1.0576(8) 0.185(2) Uani 1 1 d D U . . .
H2A_6 H 0.690793 0.419608 1.091718 0.278 Uiso 1 1 calc R U . . .
H2B_6 H 0.691398 0.471406 1.083832 0.278 Uiso 1 1 calc R U . . .
H2C_6 H 0.621300 0.443931 1.032587 0.278 Uiso 1 1 calc R U . . .
C3_6 C 0.7513(8) 0.4024(4) 1.0110(9) 0.185(2) Uani 1 1 d D U . . .
H3A_6 H 0.754234 0.385234 1.052715 0.278 Uiso 1 1 calc R U . . .
H3B_6 H 0.729563 0.384694 0.967191 0.278 Uiso 1 1 calc R U . . .
H3C_6 H 0.800750 0.411588 1.017735 0.278 Uiso 1 1 calc R U . . .
O1_7 O 1.0415(7) 0.750000 0.4878(6) 0.149(4) Uani 1 2 d DS TU P . .
N1_7 N 1.1640(10) 0.750000 0.5085(12) 0.298(8) Uani 1 2 d DS TU P . .
C1_7 C 1.1020(10) 0.750000 0.5234(12) 0.214(9) Uani 1 2 d DS TU P . .
H1_7 H 1.112820 0.750000 0.573489 0.256 Uiso 1 2 calc R U P . .
C2_7 C 1.1548(12) 0.750000 0.4347(12) 0.298(8) Uani 1 2 d DS TU P . .
H2A_7 H 1.203040 0.750000 0.432743 0.447 Uiso 1 2 calc R U P . .
H2B_7 H 1.127435 0.723962 0.410421 0.447 Uiso 0.5 1 calc R U P . .
H2C_7 H 1.127435 0.776038 0.410421 0.447 Uiso 0.5 1 calc R U P . .
C3_7 C 1.2419(11) 0.750000 0.5601(13) 0.298(8) Uani 1 2 d DS TU P . .
H3A_7 H 1.273321 0.750000 0.533621 0.447 Uiso 1 2 calc R U P . .
H3B_7 H 1.251951 0.776038 0.590526 0.447 Uiso 0.5 1 calc R U P . .
H3C_7 H 1.251951 0.723962 0.590526 0.447 Uiso 0.5 1 calc R U P . .
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'
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
O23_3 Rh01 O23_3 88.5(4) 4_575 . ?
O23_3 Rh01 O23_1_$1 175.9(3) 4_575 4_575 ?
O23_3 Rh01 O23_1_$1 89.7(3) . 4_575 ?
O23_3 Rh01 O23_1 89.7(3) 4_575 . ?
O23_3 Rh01 O23_1 175.9(3) . . ?
O23_1 Rh01 O23_1 91.9(4) 4_575 . ?
O23_3 Rh01 O4 91.0(3) 4_575 . ?
O23_3 Rh01 O4 91.0(3) . . ?
O23_1 Rh01 O4 92.7(3) 4_575 . ?
O23_1 Rh01 O4 92.7(3) . . ?
O23_3 Rh01 Rh02 88.26(18) 4_575 . ?
O23_3 Rh01 Rh02 88.26(18) . . ?
O23_1 Rh01 Rh02 88.06(18) 4_575 . ?
O23_1 Rh01 Rh02 88.06(18) . . ?
O4 Rh01 Rh02 178.9(3) . . ?
O24_1 Rh02 O24_1_$1 90.9(4) . 4_575 ?
O24_1 Rh02 O24_3 176.0(3) . . ?
O24_1 Rh02 O24_3 91.4(3) 4_575 . ?
O24_1 Rh02 O24_3_$1 91.4(3) . 4_575 ?
O24_1 Rh02 O24_3_$1 176.0(3) 4_575 4_575 ?
O24_3 Rh02 O24_3_$1 86.1(4) . 4_575 ?
O24_1 Rh02 O1_7 90.0(3) . . ?
O24_1 Rh02 O1_7 90.0(3) 4_575 . ?
O24_3 Rh02 O1_7 93.3(3) . . ?
O24_3 Rh02 O1_7 93.3(3) 4_575 . ?
O24_1 Rh02 Rh01 88.55(18) . . ?
O24_1 Rh02 Rh01 88.55(18) 4_575 . ?
O24_3 Rh02 Rh01 88.26(19) . . ?
O24_3 Rh02 Rh01 88.26(19) 4_575 . ?
O1_7 Rh02 Rh01 177.9(3) . . ?
O2_3 Rh03 O2_3 88.2(4) 4_575 . ?
O2_3 Rh03 O23_2_$1 88.5(3) 4_575 4_575 ?
O2_3 Rh03 O23_2_$1 175.0(3) . 4_575 ?
O2_3 Rh03 O23_2 175.0(3) 4_575 . ?
O2_3 Rh03 O23_2 88.5(3) . . ?
O23_2 Rh03 O23_2 94.6(4) 4_575 . ?
O2_3 Rh03 O3 92.2(3) 4_575 . ?
O2_3 Rh03 O3 92.2(3) . . ?
O23_2 Rh03 O3 91.7(3) 4_575 . ?
O23_2 Rh03 O3 91.7(3) . . ?
O2_3 Rh03 Rh04 87.9(2) 4_575 . ?
O2_3 Rh03 Rh04 87.9(2) . . ?
O23_2 Rh03 Rh04 88.2(2) 4_575 . ?
O23_2 Rh03 Rh04 88.2(2) . . ?
O3 Rh03 Rh04 179.9(3) . . ?
O24_2 Rh04 O24_2_$1 92.0(4) . 4_575 ?
O24_2 Rh04 O1_3_$1 175.5(3) . 4_575 ?
O24_2 Rh04 O1_3_$1 88.5(3) 4_575 4_575 ?
O24_2 Rh04 O1_3 88.5(3) . . ?
O24_2 Rh04 O1_3 175.5(3) 4_575 . ?
O1_3 Rh04 O1_3 90.6(5) 4_575 . ?
O24_2 Rh04 O5 92.5(3) . . ?
O24_2 Rh04 O5 92.5(3) 4_575 . ?
O1_3 Rh04 O5 91.9(3) 4_575 . ?
O1_3 Rh04 O5 91.9(3) . . ?
O24_2 Rh04 Rh03 88.3(2) . . ?
O24_2 Rh04 Rh03 88.3(2) 4_575 . ?
O1_3 Rh04 Rh03 87.3(2) 4_575 . ?
O1_3 Rh04 Rh03 87.3(2) . . ?
O5 Rh04 Rh03 178.9(3) . . ?
O2_2 Rh05 O2_4 90.2(3) . . ?
O2_2 Rh05 O2_1_$1 93.3(3) . 4_575 ?
O2_4 Rh05 O2_1_$1 175.6(3) . 4_575 ?
O2_2 Rh05 O2_5 175.9(3) . . ?
O2_4 Rh05 O2_5 87.9(3) . . ?
O2_1 Rh05 O2_5 88.5(3) 4_575 . ?
O2_2 Rh05 O2 93.9(3) . . ?
O2_4 Rh05 O2 90.1(3) . . ?
O2_1 Rh05 O2 92.4(3) 4_575 . ?
O2_5 Rh05 O2 89.7(3) . . ?
O2_2 Rh05 Rh06 88.4(2) . . ?
O2_4 Rh05 Rh06 88.5(2) . . ?
O2_1 Rh05 Rh06 88.8(2) 4_575 . ?
O2_5 Rh05 Rh06 87.9(2) . . ?
O2 Rh05 Rh06 177.3(2) . . ?
O1_2 Rh06 O1_1_$1 93.7(4) . 4_575 ?
O1_2 Rh06 O1_4 90.1(3) . . ?
O1_1 Rh06 O1_4 174.4(3) 4_575 . ?
O1_2 Rh06 O1_5 176.4(3) . . ?
O1_1 Rh06 O1_5 86.9(3) 4_575 . ?
O1_4 Rh06 O1_5 89.0(3) . . ?
O1_2 Rh06 O1_6 92.5(4) . . ?
O1_1 Rh06 O1_6 93.1(3) 4_575 . ?
O1_4 Rh06 O1_6 90.7(3) . . ?
O1_5 Rh06 O1_6 91.0(4) . . ?
O1_2 Rh06 Rh05 88.2(2) . . ?
O1_1 Rh06 Rh05 88.4(2) 4_575 . ?
O1_4 Rh06 Rh05 87.7(2) . . ?
O1_5 Rh06 Rh05 88.3(2) . . ?
O1_6 Rh06 Rh05 178.2(3) . . ?
C3_1 O1_1 Rh06_$1 117.8(6) . 4_575 ?
C3_1 O2_1 Rh05_$1 116.5(6) . 4_575 ?
O2_1 C3_1 O1_1 126.6(9) . . ?
O2_1 C3_1 C4_1 118.8(8) . . ?
O1_1 C3_1 C4_1 114.5(8) . . ?
C17_1 C4_1 C5_1 119.4(7) . . ?
C17_1 C4_1 C3_1 121.4(7) . . ?
C5_1 C4_1 C3_1 119.1(8) . . ?
C6_1 C5_1 C4_1 119.5(8) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C5_1 C6_1 C7_1 122.1(8) . . ?
C5_1 C6_1 H6_1 118.9 . . ?
C7_1 C6_1 H6_1 118.9 . . ?
C8_1 C7_1 C6_1 121.6(8) . . ?
C8_1 C7_1 C16_1 119.4(7) . . ?
C6_1 C7_1 C16_1 119.0(7) . . ?
C9_1 C8_1 O18_1 119.9(8) . . ?
C9_1 C8_1 C7_1 121.2(8) . . ?
O18_1 C8_1 C7_1 118.9(8) . . ?
O19_1 C9_1 C8_1 119.9(8) . . ?
O19_1 C9_1 C10_1 118.5(8) . . ?
C8_1 C9_1 C10_1 121.6(8) . . ?
C11_1 C10_1 C15_1 120.1(7) . . ?
C11_1 C10_1 C9_1 120.8(7) . . ?
C15_1 C10_1 C9_1 119.1(7) . . ?
C12_1 C11_1 C10_1 119.5(8) . . ?
C12_1 C11_1 H11_1 120.3 . . ?
C10_1 C11_1 H11_1 120.3 . . ?
C11_1 C12_1 C13_1 121.7(8) . . ?
C11_1 C12_1 H12_1 119.2 . . ?
C13_1 C12_1 H12_1 119.2 . . ?
C14_1 C13_1 C12_1 119.1(7) . . ?
C14_1 C13_1 C22_1 121.3(7) . . ?
C12_1 C13_1 C22_1 119.5(7) . . ?
C13_1 C14_1 C15_1 122.0(7) . . ?
C13_1 C14_1 H14_1 119.0 . . ?
C15_1 C14_1 H14_1 119.0 . . ?
C14_1 C15_1 C10_1 117.5(7) . . ?
C14_1 C15_1 C16_1 123.6(7) . . ?
C10_1 C15_1 C16_1 118.9(7) . . ?
C17_1 C16_1 C7_1 116.9(7) . . ?
C17_1 C16_1 C15_1 123.2(7) . . ?
C7_1 C16_1 C15_1 119.8(7) . . ?
C4_1 C17_1 C16_1 122.8(7) . . ?
C4_1 C17_1 H17_1 118.6 . . ?
C16_1 C17_1 H17_1 118.6 . . ?
C8_1 O18_1 C20_1 114.1(11) . . ?
C9_1 O19_1 C21_1 119.5(11) . . ?
O18_1 C20_1 H20A_1 109.5 . . ?
O18_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
O18_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
O19_1 C21_1 H21A_1 109.5 . . ?
O19_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
O19_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
O23_1 C22_1 O24_1 126.3(8) . . ?
O23_1 C22_1 C13_1 117.3(7) . . ?
O24_1 C22_1 C13_1 116.4(8) . . ?
C22_1 O23_1 Rh01 118.3(5) . . ?
C22_1 O24_1 Rh02 118.7(6) . . ?
C3_2 O1_2 Rh06 118.4(7) . . ?
C3_2 O2_2 Rh05 118.3(7) . . ?
O2_2 C3_2 O1_2 126.0(9) . . ?
O2_2 C3_2 C4_2 118.7(9) . . ?
O1_2 C3_2 C4_2 115.3(9) . . ?
C17_2 C4_2 C5_2 118.8(7) . . ?
C17_2 C4_2 C3_2 120.0(8) . . ?
C5_2 C4_2 C3_2 120.9(8) . . ?
C6_2 C5_2 C4_2 121.1(8) . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C5_2 C6_2 C7_2 120.8(8) . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C7_2 C6_2 H6_2 119.6 . . ?
C6_2 C7_2 C16_2 118.9(7) . . ?
C6_2 C7_2 C8_2 120.8(8) . . ?
C16_2 C7_2 C8_2 120.2(8) . . ?
C9_2 C8_2 O18_2 122.1(10) . . ?
C9_2 C8_2 C7_2 120.1(9) . . ?
O18_2 C8_2 C7_2 117.7(9) . . ?
C8_2 C9_2 O19_2 122.3(9) . . ?
C8_2 C9_2 C10_2 122.3(9) . . ?
O19_2 C9_2 C10_2 115.0(9) . . ?
C9_2 C10_2 C15_2 118.9(8) . . ?
C9_2 C10_2 C11_2 121.5(8) . . ?
C15_2 C10_2 C11_2 119.6(7) . . ?
C12_2 C11_2 C10_2 120.3(8) . . ?
C12_2 C11_2 H11_2 119.9 . . ?
C10_2 C11_2 H11_2 119.9 . . ?
C11_2 C12_2 C13_2 121.3(9) . . ?
C11_2 C12_2 H12_2 119.3 . . ?
C13_2 C12_2 H12_2 119.3 . . ?
C14_2 C13_2 C12_2 119.5(7) . . ?
C14_2 C13_2 C22_2 119.8(8) . . ?
C12_2 C13_2 C22_2 120.7(8) . . ?
C13_2 C14_2 C15_2 121.7(7) . . ?
C13_2 C14_2 H14_2 119.2 . . ?
C15_2 C14_2 H14_2 119.2 . . ?
C10_2 C15_2 C14_2 117.6(7) . . ?
C10_2 C15_2 C16_2 119.8(8) . . ?
C14_2 C15_2 C16_2 122.6(8) . . ?
C17_2 C16_2 C7_2 118.0(7) . . ?
C17_2 C16_2 C15_2 123.4(8) . . ?
C7_2 C16_2 C15_2 118.5(8) . . ?
C4_2 C17_2 C16_2 122.0(7) . . ?
C4_2 C17_2 H17_2 119.0 . . ?
C16_2 C17_2 H17_2 119.0 . . ?
C8_2 O18_2 C20_2 112.7(16) . . ?
C9_2 O19_2 C21_2 107.5(14) . . ?
O18_2 C20_2 H20A_2 109.5 . . ?
O18_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
O18_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
O19_2 C21_2 H21A_2 109.5 . . ?
O19_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
O19_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
O23_2 C22_2 O24_2 128.6(9) . . ?
O23_2 C22_2 C13_2 117.9(9) . . ?
O24_2 C22_2 C13_2 113.5(9) . . ?
C22_2 O23_2 Rh03 116.9(6) . . ?
C22_2 O24_2 Rh04 116.9(6) . . ?
C3_3 O1_3 Rh04 118.8(7) . . ?
C3_3 O2_3 Rh03 119.2(6) . . ?
O1_3 C3_3 O2_3 126.1(9) . . ?
O1_3 C3_3 C4_3 116.3(9) . . ?
O2_3 C3_3 C4_3 117.4(9) . . ?
C5_3 C4_3 C17_3 120.0(7) . . ?
C5_3 C4_3 C3_3 122.0(7) . . ?
C17_3 C4_3 C3_3 117.7(7) . . ?
C4_3 C5_3 C6_3 120.4(8) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C7_3 121.4(8) . . ?
C5_3 C6_3 H6_3 119.3 . . ?
C7_3 C6_3 H6_3 119.3 . . ?
C6_3 C7_3 C8_3 122.4(7) . . ?
C6_3 C7_3 C16_3 118.3(6) . . ?
C8_3 C7_3 C16_3 119.4(7) . . ?
O18_3 C8_3 C9_3 121.8(7) . . ?
O18_3 C8_3 C7_3 116.6(7) . . ?
C9_3 C8_3 C7_3 121.4(7) . . ?
O19_3 C9_3 C8_3 121.1(7) . . ?
O19_3 C9_3 C10_3 117.4(7) . . ?
C8_3 C9_3 C10_3 121.4(7) . . ?
C11_3 C10_3 C15_3 118.2(6) . . ?
C11_3 C10_3 C9_3 122.9(7) . . ?
C15_3 C10_3 C9_3 118.8(7) . . ?
C12_3 C11_3 C10_3 121.6(8) . . ?
C12_3 C11_3 H11_3 119.2 . . ?
C10_3 C11_3 H11_3 119.2 . . ?
C11_3 C12_3 C13_3 120.9(7) . . ?
C11_3 C12_3 H12_3 119.5 . . ?
C13_3 C12_3 H12_3 119.5 . . ?
C14_3 C13_3 C12_3 118.6(7) . . ?
C14_3 C13_3 C22_3 119.0(7) . . ?
C12_3 C13_3 C22_3 122.5(7) . . ?
C13_3 C14_3 C15_3 122.7(7) . . ?
C13_3 C14_3 H14_3 118.6 . . ?
C15_3 C14_3 H14_3 118.6 . . ?
C10_3 C15_3 C14_3 117.8(6) . . ?
C10_3 C15_3 C16_3 120.1(7) . . ?
C14_3 C15_3 C16_3 122.1(7) . . ?
C17_3 C16_3 C7_3 118.7(6) . . ?
C17_3 C16_3 C15_3 122.4(7) . . ?
C7_3 C16_3 C15_3 118.8(7) . . ?
C4_3 C17_3 C16_3 121.2(7) . . ?
C4_3 C17_3 H17_3 119.4 . . ?
C16_3 C17_3 H17_3 119.4 . . ?
C8_3 O18_3 C20_3 116.0(8) . . ?
C9_3 O19_3 C21_3 114.7(8) . . ?
O18_3 C20_3 H20A_3 109.5 . . ?
O18_3 C20_3 H20B_3 109.5 . . ?
H20A_3 C20_3 H20B_3 109.5 . . ?
O18_3 C20_3 H20C_3 109.5 . . ?
H20A_3 C20_3 H20C_3 109.5 . . ?
H20B_3 C20_3 H20C_3 109.5 . . ?
O19_3 C21_3 H21A_3 109.5 . . ?
O19_3 C21_3 H21B_3 109.5 . . ?
H21A_3 C21_3 H21B_3 109.5 . . ?
O19_3 C21_3 H21C_3 109.5 . . ?
H21A_3 C21_3 H21C_3 109.5 . . ?
H21B_3 C21_3 H21C_3 109.5 . . ?
O23_3 C22_3 O24_3 127.0(8) . . ?
O23_3 C22_3 C13_3 117.3(8) . . ?
O24_3 C22_3 C13_3 115.5(7) . . ?
C22_3 O23_3 Rh01 119.3(6) . . ?
C22_3 O24_3 Rh02 116.8(5) . . ?
O18_4 C20_4^a H20A_4^a 109.5 . . ?
O18_4 C20_4^a H20B_4^a 109.5 . . ?
H20A_4^a C20_4^a H20B_4^a 109.5 . . ?
O18_4 C20_4^a H20C_4^a 109.5 . . ?
H20A_4^a C20_4^a H20C_4^a 109.5 . . ?
H20B_4^a C20_4^a H20C_4^a 109.5 . . ?
O18_4 C20_4^a H20D_4^a 109.5 . . ?
O18_4 C20_4^a H20E_4^a 109.5 . . ?
H20D_4^a C20_4^a H20E_4^a 109.5 . . ?
O18_4 C20_4^a H20F_4^a 109.5 . . ?
H20D_4^a C20_4^a H20F_4^a 109.5 . . ?
H20E_4^a C20_4^a H20F_4^a 109.5 . . ?
C3_4 O1_4 Rh06 117.1(6) . . ?
C3_4 O2_4 Rh05 117.7(6) . . ?
O1_4 C3_4 O2_4 127.8(9) . . ?
O1_4 C3_4 C4_4 116.0(9) . . ?
O2_4 C3_4 C4_4 116.2(8) . . ?
C17_4 C4_4 C5_4 119.6(7) . . ?
C17_4 C4_4 C3_4 118.9(8) . . ?
C5_4 C4_4 C3_4 121.3(8) . . ?
C6_4 C5_4 C4_4 120.7(8) . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C7_4 120.3(8) . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C7_4 C6_4 H6_4 119.8 . . ?
C6_4 C7_4 C16_4 119.1(8) . . ?
C6_4 C7_4 C8_4 123.3(9) . . ?
C16_4 C7_4 C8_4 117.6(9) . . ?
C8_4 C8_4 O18_4 122.1(7) 4_575 . ?
C8_4 C8_4 C7_4 122.8(6) 4_575 . ?
O18_4 C8_4 C7_4 115.0(10) . . ?
C17_4 C16_4 C7_4 118.2(7) . . ?
C17_4 C16_4 C16_4_$1 122.3(5) . 4_575 ?
C7_4 C16_4 C16_4_$1 119.5(5) . 4_575 ?
C4_4 C17_4 C16_4 121.4(7) . . ?
C4_4 C17_4 H17_4 119.3 . . ?
C16_4 C17_4 H17_4 119.3 . . ?
C8_4 O18_4 C20_4^a 121.6(16) . . ?
O18_5 C20_5^a H20A_5^a 109.5 . . ?
O18_5 C20_5^a H20B_5^a 109.5 . . ?
H20A_5^a C20_5^a H20B_5^a 109.5 . . ?
O18_5 C20_5^a H20C_5^a 109.5 . . ?
H20A_5^a C20_5^a H20C_5^a 109.5 . . ?
H20B_5^a C20_5^a H20C_5^a 109.5 . . ?
O18_5 C20_5^a H20D_5^a 109.5 . . ?
O18_5 C20_5^a H20E_5^a 109.5 . . ?
H20D_5^a C20_5^a H20E_5^a 109.5 . . ?
O18_5 C20_5^a H20F_5^a 109.5 . . ?
H20D_5^a C20_5^a H20F_5^a 109.5 . . ?
H20E_5^a C20_5^a H20F_5^a 109.5 . . ?
C3_5 O1_5 Rh06 117.9(7) . . ?
C3_5 O2_5 Rh05 118.8(6) . . ?
O1_5 C3_5 O2_5 126.4(9) . . ?
O1_5 C3_5 C4_5 116.7(9) . . ?
O2_5 C3_5 C4_5 116.9(9) . . ?
C17_5 C4_5 C5_5 119.5(8) . . ?
C17_5 C4_5 C3_5 119.3(8) . . ?
C5_5 C4_5 C3_5 121.1(8) . . ?
C6_5 C5_5 C4_5 120.6(9) . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C5_5 C6_5 C7_5 120.8(9) . . ?
C5_5 C6_5 H6_5 119.6 . . ?
C7_5 C6_5 H6_5 119.6 . . ?
C6_5 C7_5 C16_5 119.3(8) . . ?
C6_5 C7_5 C8_5 120.8(9) . . ?
C16_5 C7_5 C8_5 119.9(10) . . ?
C8_5 C8_5 O18_5 122.6(7) 4_575 . ?
C8_5 C8_5 C7_5 120.5(6) 4_575 . ?
O18_5 C8_5 C7_5 116.9(11) . . ?
C16_5 C16_5 C17_5 122.8(5) 4_575 . ?
C16_5 C16_5 C7_5 119.5(5) 4_575 . ?
C17_5 C16_5 C7_5 117.6(8) . . ?
C4_5 C17_5 C16_5 122.1(8) . . ?
C4_5 C17_5 H17_5 119.0 . . ?
C16_5 C17_5 H17_5 119.0 . . ?
C8_5 O18_5 C20_5^a 110.2(14) . . ?
C1_6 O1_6 Rh06 119.4(10) . . ?
C1_6 N1_6 C3_6 123.8(14) . . ?
C1_6 N1_6 C2_6 119.5(13) . . ?
C3_6 N1_6 C2_6 116.7(12) . . ?
O1_6 C1_6 N1_6 119.5(15) . . ?
O1_6 C1_6 H1_6 120.2 . . ?
N1_6 C1_6 H1_6 120.2 . . ?
N1_6 C2_6 H2A_6 109.5 . . ?
N1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
N1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
N1_6 C3_6 H3A_6 109.5 . . ?
N1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_7 O1_7 Rh02 130.7(14) . . ?
C1_7 N1_7 C2_7 118.9(19) . . ?
C1_7 N1_7 C3_7 128(2) . . ?
C2_7 N1_7 C3_7 113.1(17) . . ?
O1_7 C1_7 N1_7 133(2) . . ?
O1_7 C1_7 H1_7 113.7 . . ?
N1_7 C1_7 H1_7 113.7 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
N1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
N1_7 C3_7 H3A_7 109.5 . . ?
N1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
N1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
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
Rh01 O23_3_$1 2.011(7) 4_575 ?
Rh01 O23_3 2.011(7) . ?
Rh01 O23_1_$1 2.037(7) 4_575 ?
Rh01 O23_1 2.037(7) . ?
Rh01 O4 2.210(9) . ?
Rh01 Rh02 2.3865(16) . ?
Rh02 O24_1 2.015(7) . ?
Rh02 O24_1_$1 2.015(7) 4_575 ?
Rh02 O24_3 2.044(7) . ?
Rh02 O24_3_$1 2.044(7) 4_575 ?
Rh02 O1_7 2.282(10) . ?
O2 Rh05 2.241(7) . ?
Rh03 O2_3_$1 2.014(7) 4_575 ?
Rh03 O2_3 2.014(7) . ?
Rh03 O23_2_$1 2.037(7) 4_575 ?
Rh03 O23_2 2.037(7) . ?
Rh03 O3 2.174(10) . ?
Rh03 Rh04 2.393(2) . ?
Rh04 O24_2 2.020(7) . ?
Rh04 O24_2_$1 2.020(7) 4_575 ?
Rh04 O1_3_$1 2.046(8) 4_575 ?
Rh04 O1_3 2.047(8) . ?
Rh04 O5 2.203(11) . ?
Rh05 O2_2 1.985(9) . ?
Rh05 O2_4 2.025(7) . ?
Rh05 O2_1_$1 2.026(7) 4_575 ?
Rh05 O2_5 2.031(8) . ?
Rh05 Rh06 2.3909(13) . ?
Rh06 O1_2 1.979(9) . ?
Rh06 O1_1_$1 1.986(8) 4_575 ?
Rh06 O1_4 2.052(7) . ?
Rh06 O1_5 2.057(9) . ?
Rh06 O1_6 2.239(10) . ?
O1_1 C3_1 1.312(10) . ?
O2_1 C3_1 1.257(10) . ?
C3_1 C4_1 1.493(8) . ?
C4_1 C17_1 1.374(8) . ?
C4_1 C5_1 1.397(8) . ?
C5_1 C6_1 1.369(8) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.401(8) . ?
C6_1 H6_1 0.9300 . ?
C7_1 C8_1 1.398(8) . ?
C7_1 C16_1 1.425(7) . ?
C8_1 C9_1 1.366(9) . ?
C8_1 O18_1 1.383(9) . ?
C9_1 O19_1 1.362(9) . ?
C9_1 C10_1 1.422(9) . ?
C10_1 C11_1 1.408(8) . ?
C10_1 C15_1 1.419(7) . ?
C11_1 C12_1 1.364(8) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.389(8) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.371(7) . ?
C13_1 C22_1 1.503(8) . ?
C14_1 C15_1 1.404(8) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.441(9) . ?
C16_1 C17_1 1.409(8) . ?
C17_1 H17_1 0.9300 . ?
O18_1 C20_1 1.435(12) . ?
O19_1 C21_1 1.425(12) . ?
C20_1 H20A_1 0.9600 . ?
C20_1 H20B_1 0.9600 . ?
C20_1 H20C_1 0.9600 . ?
C21_1 H21A_1 0.9600 . ?
C21_1 H21B_1 0.9600 . ?
C21_1 H21C_1 0.9600 . ?
C22_1 O23_1 1.268(9) . ?
C22_1 O24_1 1.273(9) . ?
O1_2 C3_2 1.283(10) . ?
O2_2 C3_2 1.268(10) . ?
C3_2 C4_2 1.509(8) . ?
C4_2 C17_2 1.374(8) . ?
C4_2 C5_2 1.391(8) . ?
C5_2 C6_2 1.360(9) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.407(9) . ?
C6_2 H6_2 0.9300 . ?
C7_2 C16_2 1.412(7) . ?
C7_2 C8_2 1.432(9) . ?
C8_2 C9_2 1.346(9) . ?
C8_2 O18_2 1.388(10) . ?
C9_2 O19_2 1.389(10) . ?
C9_2 C10_2 1.417(9) . ?
C10_2 C15_2 1.417(7) . ?
C10_2 C11_2 1.421(9) . ?
C11_2 C12_2 1.363(9) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.386(8) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.379(8) . ?
C13_2 C22_2 1.512(8) . ?
C14_2 C15_2 1.419(8) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.446(10) . ?
C16_2 C17_2 1.408(8) . ?
C17_2 H17_2 0.9300 . ?
O18_2 C20_2 1.443(13) . ?
O19_2 C21_2 1.412(13) . ?
C20_2 H20A_2 0.9600 . ?
C20_2 H20B_2 0.9600 . ?
C20_2 H20C_2 0.9600 . ?
C21_2 H21A_2 0.9600 . ?
C21_2 H21B_2 0.9600 . ?
C21_2 H21C_2 0.9600 . ?
C22_2 O23_2 1.245(10) . ?
C22_2 O24_2 1.272(10) . ?
O1_3 C3_3 1.233(10) . ?
O2_3 C3_3 1.263(10) . ?
C3_3 C4_3 1.500(8) . ?
C4_3 C5_3 1.371(8) . ?
C4_3 C17_3 1.389(8) . ?
C5_3 C6_3 1.376(8) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.409(8) . ?
C6_3 H6_3 0.9300 . ?
C7_3 C8_3 1.416(8) . ?
C7_3 C16_3 1.421(7) . ?
C8_3 O18_3 1.370(8) . ?
C8_3 C9_3 1.376(8) . ?
C9_3 O19_3 1.375(8) . ?
C9_3 C10_3 1.419(8) . ?
C10_3 C11_3 1.414(8) . ?
C10_3 C15_3 1.416(7) . ?
C11_3 C12_3 1.361(8) . ?
C11_3 H11_3 0.9300 . ?
C12_3 C13_3 1.396(8) . ?
C12_3 H12_3 0.9300 . ?
C13_3 C14_3 1.366(7) . ?
C13_3 C22_3 1.501(8) . ?
C14_3 C15_3 1.417(8) . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.460(9) . ?
C16_3 C17_3 1.404(8) . ?
C17_3 H17_3 0.9300 . ?
O18_3 C20_3 1.460(10) . ?
O19_3 C21_3 1.413(10) . ?
C20_3 H20A_3 0.9600 . ?
C20_3 H20B_3 0.9600 . ?
C20_3 H20C_3 0.9600 . ?
C21_3 H21A_3 0.9600 . ?
C21_3 H21B_3 0.9600 . ?
C21_3 H21C_3 0.9600 . ?
C22_3 O23_3 1.245(9) . ?
C22_3 O24_3 1.284(9) . ?
C20_4^a O18_4 1.459(13) . ?
C20_4^a H20A_4^a 0.9600 . ?
C20_4^a H20B_4^a 0.9600 . ?
C20_4^a H20C_4^a 0.9600 . ?
C20_4^a H20D_4^a 0.9600 . ?
C20_4^a H20E_4^a 0.9600 . ?
C20_4^a H20F_4^a 0.9600 . ?
O1_4 C3_4 1.257(9) . ?
O2_4 C3_4 1.258(10) . ?
C3_4 C4_4 1.512(8) . ?
C4_4 C17_4 1.373(8) . ?
C4_4 C5_4 1.386(8) . ?
C5_4 C6_4 1.368(9) . ?
C5_4 H5_4 0.9300 . ?
C6_4 C7_4 1.407(9) . ?
C6_4 H6_4 0.9300 . ?
C7_4 C16_4 1.422(7) . ?
C7_4 C8_4 1.430(9) . ?
C8_4 C8_4_$1 1.33(2) 4_575 ?
C8_4 O18_4 1.386(10) . ?
C16_4 C17_4 1.405(8) . ?
C16_4 C16_4_$1 1.484(19) 4_575 ?
C17_4 H17_4 0.9300 . ?
C20_5^a O18_5 1.447(12) . ?
C20_5^a H20A_5^a 0.9600 . ?
C20_5^a H20B_5^a 0.9600 . ?
C20_5^a H20C_5^a 0.9600 . ?
C20_5^a H20D_5^a 0.9600 . ?
C20_5^a H20E_5^a 0.9600 . ?
C20_5^a H20F_5^a 0.9600 . ?
O1_5 C3_5 1.245(10) . ?
O2_5 C3_5 1.283(10) . ?
C3_5 C4_5 1.497(8) . ?
C4_5 C17_5 1.383(8) . ?
C4_5 C5_5 1.390(8) . ?
C5_5 C6_5 1.364(9) . ?
C5_5 H5_5 0.9300 . ?
C6_5 C7_5 1.420(9) . ?
C6_5 H6_5 0.9300 . ?
C7_5 C16_5 1.420(7) . ?
C7_5 C8_5 1.432(9) . ?
C8_5 C8_5_$1 1.33(3) 4_575 ?
C8_5 O18_5 1.394(11) . ?
C16_5 C16_5_$1 1.382(19) 4_575 ?
C16_5 C17_5 1.408(9) . ?
C17_5 H17_5 0.9300 . ?
O1_6 C1_6 1.216(13) . ?
N1_6 C1_6 1.363(15) . ?
N1_6 C3_6 1.374(13) . ?
N1_6 C2_6 1.449(14) . ?
C1_6 H1_6 0.9300 . ?
C2_6 H2A_6 0.9600 . ?
C2_6 H2B_6 0.9600 . ?
C2_6 H2C_6 0.9600 . ?
C3_6 H3A_6 0.9600 . ?
C3_6 H3B_6 0.9600 . ?
C3_6 H3C_6 0.9600 . ?
O1_7 C1_7 1.103(16) . ?
N1_7 C1_7 1.361(19) . ?
N1_7 C2_7 1.404(18) . ?
N1_7 C3_7 1.446(19) . ?
C1_7 H1_7 0.9300 . ?
C2_7 H2A_7 0.9600 . ?
C2_7 H2B_7 0.9600 . ?
C2_7 H2C_7 0.9600 . ?
C3_7 H3A_7 0.9600 . ?
C3_7 H3B_7 0.9600 . ?
C3_7 H3C_7 0.9600 . ?
loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
PHE.restraints.dfix
;
REM Generated by grade2 version 1.6.0rc0
REM from mol2_file (with ccdc) upload.mol2
REM using RDKit 2021.03.4

REM bonds:
REM bond O1-C3 source: Mogul_mean_2709_hits
DFIX_PHE 1.259 0.016 O1 C3
REM bond O2-C3 source: Mogul_mean_2667_hits
DFIX_PHE 1.250 0.018 O2 C3
REM bond C3-C4 source: Mogul_mean_1425_hits
DFIX_PHE 1.509 0.011 C3 C4
REM bond C4-C5 source: Mogul_mean_7157_hits
DFIX_PHE 1.392 0.011 C4 C5
REM bond C4-C17 source: Mogul_mean_527_hits
DFIX_PHE 1.373 0.010 C4 C17
REM bond C5-C6 source: Mogul_mean_2613_hits
DFIX_PHE 1.362 0.011 C5 C6
REM bond C6-C7 source: Mogul_mean_3063_hits
DFIX_PHE 1.419 0.011 C6 C7
REM bond C7-C8 source: Mogul_mean_677_hits
DFIX_PHE 1.422 0.012 C7 C8
REM bond C7-C16 source: Mogul_mean_1382_hits
DFIX_PHE 1.419 0.008 C7 C16
REM bond C8-C9 source: Mogul_mean_51_hits
DFIX_PHE 1.361 0.012 C8 C9
REM bond C8-O18 source: Mogul_mean_328_hits
DFIX_PHE 1.377 0.014 C8 O18
REM bond C9-C10 source: Mogul_mean_677_hits
DFIX_PHE 1.422 0.012 C9 C10
REM bond C9-O19 source: Mogul_mean_328_hits
DFIX_PHE 1.377 0.014 C9 O19
REM bond C10-C11 source: Mogul_mean_3063_hits
DFIX_PHE 1.419 0.011 C10 C11
REM bond C10-C15 source: Mogul_mean_1382_hits
DFIX_PHE 1.419 0.008 C10 C15
REM bond C11-C12 source: Mogul_mean_2613_hits
DFIX_PHE 1.362 0.011 C11 C12
REM bond C12-C13 source: Mogul_mean_7157_hits
DFIX_PHE 1.392 0.011 C12 C13
REM bond C13-C14 source: Mogul_mean_527_hits
DFIX_PHE 1.373 0.010 C13 C14
REM bond C13-C22 source: Mogul_mean_1425_hits
DFIX_PHE 1.509 0.011 C13 C22
REM bond C14-C15 source: Mogul_mean_981_hits
DFIX_PHE 1.410 0.012 C14 C15
REM bond C15-C16 source: Mogul_mean_2156_hits
DFIX_PHE 1.446 0.023 C15 C16
REM bond C16-C17 source: Mogul_mean_981_hits
DFIX_PHE 1.410 0.012 C16 C17
REM bond O18-C20 source: Mogul_mean_4698_hits
DFIX_PHE 1.425 0.015 O18 C20
REM bond O19-C21 source: Mogul_mean_4698_hits
DFIX_PHE 1.425 0.015 O19 C21
REM bond C22-O23 source: Mogul_mean_2667_hits
DFIX_PHE 1.250 0.018 C22 O23
REM bond C22-O24 source: Mogul_mean_2709_hits
DFIX_PHE 1.259 0.016 C22 O24

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM angle O1-C3-O2 ang=124.6,1.8 b12=1.259,0.016 b23=1.250,0.018
REM angle O1-C3-O2 sources: Mogul_mean_2648_hits Mogul_mean_2667_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.222 0.028 O1 O2
REM angle O1-C3-C4 ang=117.6,1.4 b12=1.259,0.016 b23=1.509,0.011
REM angle O1-C3-C4 sources: Mogul_mean_1410_hits Mogul_mean_1425_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.370 0.024 O1 C4
REM angle O2-C3-C4 ang=117.9,1.3 b12=1.250,0.018 b23=1.509,0.011
REM angle O2-C3-C4 sources: Mogul_mean_1425_hits Mogul_mean_2667_hits
DANG_PHE 2.368 0.024 O2 C4
REM angle C3-C4-C5 ang=120.7,1.1 b12=1.509,0.011 b23=1.392,0.011
REM angle C3-C4-C5 sources: Mogul_mean_1425_hits Mogul_mean_1827_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.521 0.019 C3 C5
REM angle C3-C4-C17 ang=120.2,0.9 b12=1.509,0.011 b23=1.373,0.010
REM angle C3-C4-C17 sources: Mogul_mean_1425_hits Mogul_mean_31_hits
REM  Mogul_mean_527_hits
DANG_PHE 2.498 0.017 C3 C17
REM angle C5-C4-C17 ang=119.2,0.8 b12=1.392,0.011 b23=1.373,0.010
REM angle C5-C4-C17 sources: Mogul_mean_464_hits Mogul_mean_527_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.385 0.016 C5 C17
REM angle C4-C5-C6 ang=120.6,0.6 b12=1.392,0.011 b23=1.362,0.011
REM angle C4-C5-C6 sources: Mogul_mean_2613_hits Mogul_mean_464_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.393 0.015 C4 C6
REM angle C5-C6-C7 ang=121.2,0.9 b12=1.362,0.011 b23=1.419,0.011
REM angle C5-C6-C7 sources: Mogul_mean_1213_hits Mogul_mean_2613_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.424 0.017 C5 C7
REM angle C6-C7-C8 ang=122.6,1.6 b12=1.419,0.011 b23=1.422,0.012
REM angle C6-C7-C8 sources: Mogul_mean_3063_hits Mogul_mean_544_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.491 0.024 C6 C8
REM angle C6-C7-C16 ang=119.3,1.0 b12=1.419,0.011 b23=1.419,0.008
REM angle C6-C7-C16 sources: Mogul_mean_1263_hits Mogul_mean_1382_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.450 0.017 C6 C16
REM angle C8-C7-C16 ang=117.8,1.7 b12=1.422,0.012 b23=1.419,0.008
REM angle C8-C7-C16 sources: Mogul_mean_129_hits Mogul_mean_1382_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.433 0.026 C8 C16
REM angle C7-C8-C9 ang=121.0,0.9 b12=1.422,0.012 b23=1.361,0.012
REM angle C7-C8-C9 sources: Mogul_mean_51_hits Mogul_mean_677_hits
REM  Mogul_mean_86_hits
DANG_PHE 2.423 0.018 C7 C9
REM angle C7-C8-O18 ang=117.6,1.7 b12=1.422,0.012 b23=1.377,0.014
REM angle C7-C8-O18 sources: Mogul_mean_227_hits Mogul_mean_328_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.394 0.027 C7 O18
REM angle C9-C8-O18 ang=121.6,1.5 b12=1.361,0.012 b23=1.377,0.014
REM angle C9-C8-O18 sources: Mogul_mean_328_hits Mogul_mean_47_hits
REM  Mogul_mean_51_hits
DANG_PHE 2.390 0.023 C9 O18
REM angle C8-C9-C10 ang=121.0,0.9 b12=1.361,0.012 b23=1.422,0.012
REM angle C8-C9-C10 sources: Mogul_mean_51_hits Mogul_mean_677_hits
REM  Mogul_mean_86_hits
DANG_PHE 2.423 0.018 C8 C10
REM angle C8-C9-O19 ang=121.6,1.5 b12=1.361,0.012 b23=1.377,0.014
REM angle C8-C9-O19 sources: Mogul_mean_328_hits Mogul_mean_47_hits
REM  Mogul_mean_51_hits
DANG_PHE 2.390 0.023 C8 O19
REM angle C10-C9-O19 ang=117.6,1.7 b12=1.422,0.012 b23=1.377,0.014
REM angle C10-C9-O19 sources: Mogul_mean_227_hits Mogul_mean_328_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.394 0.027 C10 O19
REM angle C9-C10-C11 ang=122.6,1.6 b12=1.422,0.012 b23=1.419,0.011
REM angle C9-C10-C11 sources: Mogul_mean_3063_hits Mogul_mean_544_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.491 0.024 C9 C11
REM angle C9-C10-C15 ang=117.8,1.7 b12=1.422,0.012 b23=1.419,0.008
REM angle C9-C10-C15 sources: Mogul_mean_129_hits Mogul_mean_1382_hits
REM  Mogul_mean_677_hits
DANG_PHE 2.433 0.026 C9 C15
REM angle C11-C10-C15 ang=119.3,1.0 b12=1.419,0.011 b23=1.419,0.008
REM angle C11-C10-C15 sources: Mogul_mean_1263_hits Mogul_mean_1382_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.450 0.017 C11 C15
REM angle C10-C11-C12 ang=121.2,0.9 b12=1.419,0.011 b23=1.362,0.011
REM angle C10-C11-C12 sources: Mogul_mean_1213_hits Mogul_mean_2613_hits
REM  Mogul_mean_3063_hits
DANG_PHE 2.424 0.017 C10 C12
REM angle C11-C12-C13 ang=120.6,0.6 b12=1.362,0.011 b23=1.392,0.011
REM angle C11-C12-C13 sources: Mogul_mean_2613_hits Mogul_mean_464_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.393 0.015 C11 C13
REM angle C12-C13-C14 ang=119.2,0.8 b12=1.392,0.011 b23=1.373,0.010
REM angle C12-C13-C14 sources: Mogul_mean_464_hits Mogul_mean_527_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.385 0.016 C12 C14
REM angle C12-C13-C22 ang=120.7,1.1 b12=1.392,0.011 b23=1.509,0.011
REM angle C12-C13-C22 sources: Mogul_mean_1425_hits Mogul_mean_1827_hits
REM  Mogul_mean_7157_hits
DANG_PHE 2.521 0.019 C12 C22
REM angle C14-C13-C22 ang=120.2,0.9 b12=1.373,0.010 b23=1.509,0.011
REM angle C14-C13-C22 sources: Mogul_mean_1425_hits Mogul_mean_31_hits
REM  Mogul_mean_527_hits
DANG_PHE 2.498 0.017 C14 C22
REM angle C13-C14-C15 ang=122.1,0.5 b12=1.373,0.010 b23=1.410,0.012
REM angle C13-C14-C15 sources: Mogul_mean_18_hits Mogul_mean_527_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.435 0.014 C13 C15
REM angle C10-C15-C14 ang=118.3,0.7 b12=1.419,0.008 b23=1.410,0.012
REM angle C10-C15-C14 sources: Mogul_mean_1382_hits Mogul_mean_180_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.428 0.015 C10 C14
REM angle C10-C15-C16 ang=119.9,0.8 b12=1.419,0.008 b23=1.446,0.023
REM angle C10-C15-C16 sources: Mogul_mean_1153_hits Mogul_mean_1382_hits
REM  Mogul_mean_2156_hits
DANG_PHE 2.480 0.024 C10 C16
REM angle C14-C15-C16 ang=121.7,1.2 b12=1.410,0.012 b23=1.446,0.023
REM angle C14-C15-C16 sources: Mogul_mean_2156_hits Mogul_mean_605_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.495 0.027 C14 C16
REM angle C7-C16-C15 ang=119.9,0.8 b12=1.419,0.008 b23=1.446,0.023
REM angle C7-C16-C15 sources: Mogul_mean_1153_hits Mogul_mean_1382_hits
REM  Mogul_mean_2156_hits
DANG_PHE 2.480 0.024 C7 C15
REM angle C7-C16-C17 ang=118.3,0.7 b12=1.419,0.008 b23=1.410,0.012
REM angle C7-C16-C17 sources: Mogul_mean_1382_hits Mogul_mean_180_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.428 0.015 C7 C17
REM angle C15-C16-C17 ang=121.7,1.2 b12=1.446,0.023 b23=1.410,0.012
REM angle C15-C16-C17 sources: Mogul_mean_2156_hits Mogul_mean_605_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.495 0.027 C15 C17
REM angle C4-C17-C16 ang=122.1,0.5 b12=1.373,0.010 b23=1.410,0.012
REM angle C4-C17-C16 sources: Mogul_mean_18_hits Mogul_mean_527_hits
REM  Mogul_mean_981_hits
DANG_PHE 2.435 0.014 C4 C16
REM angle C8-O18-C20 ang=114.8,2.5 b12=1.377,0.014 b23=1.425,0.015
REM angle C8-O18-C20 sources: Mogul_mean_328_hits Mogul_mean_4698_hits
DANG_PHE 2.361 0.037 C8 C20
REM angle C9-O19-C21 ang=114.8,2.5 b12=1.377,0.014 b23=1.425,0.015
REM angle C9-O19-C21 sources: Mogul_mean_328_hits Mogul_mean_4698_hits
DANG_PHE 2.361 0.037 C9 C21
REM angle C13-C22-O23 ang=117.9,1.3 b12=1.509,0.011 b23=1.250,0.018
REM angle C13-C22-O23 sources: Mogul_mean_1425_hits Mogul_mean_2667_hits
DANG_PHE 2.368 0.024 C13 O23
REM angle C13-C22-O24 ang=117.6,1.4 b12=1.509,0.011 b23=1.259,0.016
REM angle C13-C22-O24 sources: Mogul_mean_1410_hits Mogul_mean_1425_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.370 0.024 C13 O24
REM angle O23-C22-O24 ang=124.6,1.8 b12=1.250,0.018 b23=1.259,0.016
REM angle O23-C22-O24 sources: Mogul_mean_2648_hits Mogul_mean_2667_hits
REM  Mogul_mean_2709_hits
DANG_PHE 2.222 0.028 O23 O24

REM planes:
REM plane atom-C3, source: Mogul_sum_angles_360
FLAT_PHE O1 C3 O2 C4
REM plane atom-C4, source: Mogul_sum_angles_360
FLAT_PHE C3 C4 C5 C17
REM plane atom-C7, source: Mogul_sum_angles_360
FLAT_PHE C6 C7 C8 C16
REM plane atom-C8, source: Mogul_sum_angles_360
FLAT_PHE C7 C8 C9 O18
REM plane atom-C9, source: Mogul_sum_angles_360
FLAT_PHE C8 C9 C10 O19
REM plane atom-C10, source: Mogul_sum_angles_360
FLAT_PHE C9 C10 C11 C15
REM plane atom-C13, source: Mogul_sum_angles_360
FLAT_PHE C12 C13 C14 C22
REM plane atom-C15, source: Mogul_sum_angles_360
FLAT_PHE C10 C15 C14 C16
REM plane atom-C16, source: Mogul_sum_angles_360
FLAT_PHE C7 C16 C15 C17
REM plane atom-C22, source: Mogul_sum_angles_360
FLAT_PHE C13 C22 O23 O24
REM plane ring6A, source: Mogul+_ring_tors_rmsd_1.3_148_hits
FLAT_PHE C4 C17 C16 C7 C6 C5
REM plane ring6B, source: Mogul+_ring_tors_rmsd_1.2_318_hits
FLAT_PHE C8 C9 C10 C15 C16 C7
REM plane ring6C, source: Mogul+_ring_tors_rmsd_1.3_148_hits
FLAT_PHE C11 C12 C13 C14 C15 C10
REM plane 2fold-17, source:
REM  Mogul_plane_rms_out_of_plane_torsion13.6_degs_2173_hits
FLAT_PHE O1 C3 C4 C5
REM plane 2fold-20, source:
REM  Mogul_plane_rms_out_of_plane_torsion13.8_degs_2205_hits
FLAT_PHE C12 C13 C22 O23
;
86871
GRAde-DMF.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.7.4(168223), CSD as539be, with quantum mechanics RM1
REM Compound InChI ZMXDDKWLCZADIW-UHFFFAOYSA-N
REM Compound full name qwew
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 3
REM     bonds to hydrogen set to neutron values     7
REM     bonds lengths set by partial QM             1
REM Bond Angles
REM     angles/sigmas set by mogul                  1
REM     non-H angles set by partial QM              3
REM     H bond angles set by partial QM            14
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              2
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           1
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           2
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_DMF 1.454 0.025 C2 N1
DFIX_DMF 1.454 0.025 C3 N1
DFIX_DMF 1.400 0.030 C1 N1
DFIX_DMF 1.211 0.027 C1 O1

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C2 N1 C3 ang=116.3,2.2 b12=1.454,0.025 b23=1.454,0.025
DANG_DMF 2.470 0.042 C2 C3
REM C1 N1 C2 ang=120.5,3.0 b12=1.400,0.030 b23=1.454,0.025
DANG_DMF 2.478 0.050 C1 C2
REM C1 N1 C3 ang=121.0,3.0 b12=1.400,0.030 b23=1.454,0.025
DANG_DMF 2.484 0.050 C1 C3
REM N1 C1 O1 ang=120.9,3.0 b12=1.400,0.030 b23=1.211,0.027
DANG_DMF 2.273 0.049 N1 O1

REM planes:
REM plane qm-N1
FLAT_DMF N1 C2 C3 C1
REM plane qmf-01
FLAT_DMF C2 N1 C1 O1
;
10875
