#------------------------------------------------------------------------------
#$Date: 2021-01-31 07:07:50 +0200 (Sun, 31 Jan 2021) $
#$Revision: 261334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242204.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_7242204
loop_
_publ_author_name
'Freimann, Sven A.'
'Prescimone, Alessandro'
'Housecroft, Catherine E.'
'Constable, Edwin C.'
_publ_section_title
;
 Turning over on sticky balls: preparation and catalytic studies of
 surface-functionalized TiO2 nanoparticles
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              5537
_journal_page_last               5547
_journal_paper_doi               10.1039/D0RA09319J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'C42 H32 N6 O6 P2 Rh, 4.25(N O3), 1.25(H3 O), 2.75(H2 O)'
_chemical_formula_sum            'C42 H41.25 N10.25 O22.75 P2 Rh'
_chemical_formula_weight         1218.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.845(2)
_cell_angle_beta                 110.580(2)
_cell_angle_gamma                110.494(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5277(7)
_cell_length_b                   14.3560(8)
_cell_length_c                   15.7458(9)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.067
_cell_measurement_theta_min      4.042
_cell_volume                     2444.1(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23158
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.272
_diffrn_reflns_theta_min         3.339
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0629 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.7994.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.814
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0486
_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)+(0.0729P)²+9.2056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8743
_reflns_number_total             8879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09319j2.cif
_cod_data_source_block           frs_150k_0m
_cod_database_code               7242204
_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   0.512
_shelx_estimated_absorpt_t_min   0.465
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 N11-O24 \\sim N11-O25 \\sim N11-O20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O20A) = Uiso(O25) = Uiso(O24)
4. Others
 Fixed Sof: O20(0.35) H9(0.35) H10(0.35) O21(0.4) H11(0.4) H12(0.4) O22(0.5)
 H13(0.5) H14(0.5) O23(0.25) H15(0.25) H16(0.25) O27(0.25) H17(0.25) H18(0.25)
 O28(0.25) H19(0.25) H20(0.25) H21(0.25) N11(0.25) O24(0.25) O25(0.25)
 O20A(0.25) O26(0.5) H22(0.5) H23(0.5) O29(0.5) H24(0.5) H25(0.5)
5.a Riding coordinates:
 O19(H4,H5,H6), O20(H9), O20(H10), O21(H11), O21(H12), O22(H13), O22(H14),
 O23(H15), O23(H16), O27(H17), O27(H18), O28(H19,H20,H21), O26(H22), O26(H23),
 O29(H24), O29(H25)
5.b Aromatic/amide H refined with riding coordinates:
 C9(HD), C22(HE), C4(HF), C24(HG), C15(HH), C25(HI), C14(HJ), C3(HK), C43(HL),
 C7(HM), C30(HN), C23(HO), C18(HP), C1(HQ), C2(HR), C12(HS), C20(HT), C17(HU),
 C21(HV), C33(HW), C13(HX), C36(HY), C39(HZ), C38(H1), C35(H2), C34(H3),
 C42(H7), C41(H8)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H), O4(HA), O3(HB), O5(HC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-10-17
_olex2_date_sample_submission    2020-09-11
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id FRS86
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 -0.00933(2) 0.29135(2) 0.77625(2) 0.01193(10) Uani 1 1 d . . . . .
P1 P -0.45690(9) -0.44938(7) 0.89131(7) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.57338(10) 0.90876(8) 0.57418(7) 0.0262(2) Uani 1 1 d . . . . .
N5 N 0.0702(3) 0.4111(2) 0.7304(2) 0.0148(6) Uani 1 1 d . . . . .
O1 O -0.5818(2) -0.4711(2) 0.8940(2) 0.0226(6) Uani 1 1 d . . . . .
O2 O -0.3574(3) -0.4456(2) 0.9849(2) 0.0263(6) Uani 1 1 d . . . . .
H H -0.390851 -0.484934 1.014769 0.039 Uiso 1 1 calc R U . . .
O11 O -0.0290(3) 0.1645(2) 1.1797(2) 0.0283(7) Uani 1 1 d . . . . .
O15 O 0.0165(3) 0.7181(2) 0.6969(2) 0.0351(8) Uani 1 1 d . . . . .
N2 N -0.0881(3) 0.1672(2) 0.8170(2) 0.0142(6) Uani 1 1 d . . . . .
O6 O 0.5818(3) 1.0086(2) 0.6121(2) 0.0314(7) Uani 1 1 d . . . . .
O16 O 0.2348(3) -0.0658(3) 0.7686(2) 0.0365(8) Uani 1 1 d . . . . .
O4 O 0.5413(3) 0.8902(2) 0.4690(2) 0.0330(7) Uani 1 1 d . . . . .
HA H 0.494197 0.919154 0.442588 0.050 Uiso 1 1 calc R U . . .
O3 O -0.4555(3) -0.5283(2) 0.8224(2) 0.0293(7) Uani 1 1 d . . . . .
HB H -0.501905 -0.528516 0.768643 0.044 Uiso 1 1 calc R U . . .
N3 N 0.1340(3) 0.2427(2) 0.8198(2) 0.0152(6) Uani 1 1 d . . . . .
N4 N 0.0710(3) 0.3985(2) 0.8937(2) 0.0147(6) Uani 1 1 d . . . . .
O9 O -0.3355(3) 0.0554(3) 1.0078(2) 0.0377(8) Uani 1 1 d . . . . .
O12 O -0.0460(3) 0.1483(3) 1.0376(2) 0.0355(8) Uani 1 1 d . . . . .
N1 N -0.1793(3) 0.2966(2) 0.7484(2) 0.0153(6) Uani 1 1 d . . . . .
N6 N -0.0629(3) 0.2273(2) 0.6426(2) 0.0154(6) Uani 1 1 d . . . . .
O14 O -0.0805(3) 0.5636(2) 0.6247(2) 0.0362(8) Uani 1 1 d . . . . .
O17 O 0.3407(4) 0.0487(3) 0.7119(3) 0.0455(9) Uani 1 1 d . . . . .
O10 O -0.0884(4) 0.2656(3) 1.0903(3) 0.0414(8) Uani 1 1 d . . . . .
O18 O 0.4341(3) -0.0088(3) 0.8283(2) 0.0420(9) Uani 1 1 d . . . . .
O5 O 0.6977(3) 0.8969(3) 0.6217(3) 0.0462(9) Uani 1 1 d . . . . .
HC H 0.698118 0.847649 0.591699 0.069 Uiso 1 1 calc R U . . .
N10 N 0.3360(3) -0.0079(3) 0.7684(3) 0.0282(8) Uani 1 1 d . . . . .
C10 C -0.0258(3) 0.1062(3) 0.8427(2) 0.0148(7) Uani 1 1 d . . . . .
C27 C 0.1385(3) 0.4995(3) 0.7891(3) 0.0147(7) Uani 1 1 d . . . . .
O8 O -0.3621(4) 0.1871(3) 0.9565(3) 0.0547(11) Uani 1 1 d . . . . .
C31 C 0.0627(3) 0.3983(3) 0.6430(3) 0.0156(7) Uani 1 1 d . . . . .
N8 N -0.0562(3) 0.1945(3) 1.0991(3) 0.0260(8) Uani 1 1 d . . . . .
O13 O -0.1280(5) 0.6126(3) 0.7326(3) 0.0599(13) Uani 1 1 d . . . . .
C8 C -0.2111(4) -0.0223(3) 0.8415(2) 0.0160(7) Uani 1 1 d . . . . .
C9 C -0.0865(3) 0.0098(3) 0.8551(3) 0.0167(7) Uani 1 1 d . . . . .
HD H -0.043774 -0.034026 0.872675 0.020 Uiso 1 1 calc R U . . .
N9 N -0.0678(4) 0.6285(3) 0.6842(3) 0.0303(8) Uani 1 1 d . . . . .
C11 C 0.1031(3) 0.1521(3) 0.8497(2) 0.0154(7) Uani 1 1 d . . . . .
C29 C 0.2059(4) 0.5704(3) 0.6714(3) 0.0177(7) Uani 1 1 d . . . . .
C22 C 0.0664(3) 0.3842(3) 0.9761(3) 0.0171(7) Uani 1 1 d . . . . .
HE H 0.022107 0.318434 0.983902 0.021 Uiso 1 1 calc R U . . .
C16 C -0.2789(3) -0.1281(3) 0.8469(3) 0.0168(7) Uani 1 1 d . . . . .
N7 N -0.3583(4) 0.1301(3) 1.0115(3) 0.0311(8) Uani 1 1 d . . . . .
C6 C -0.2075(3) 0.1397(3) 0.8046(2) 0.0141(7) Uani 1 1 d . . . . .
C4 C -0.3780(4) 0.2059(3) 0.7526(3) 0.0191(8) Uani 1 1 d . . . . .
HF H -0.432606 0.149061 0.766178 0.023 Uiso 1 1 calc R U . . .
C32 C -0.0169(3) 0.2944(3) 0.5922(3) 0.0168(7) Uani 1 1 d . . . . .
C24 C 0.1891(4) 0.5586(3) 1.0389(3) 0.0207(8) Uani 1 1 d . . . . .
HG H 0.229644 0.613549 1.089138 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2485(4) 0.2897(3) 0.8233(3) 0.0193(8) Uani 1 1 d . . . . .
HH H 0.269369 0.352479 0.802575 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1944(3) 0.5737(3) 0.9536(3) 0.0179(8) Uani 1 1 d . . . . .
HI H 0.238121 0.639089 0.944798 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3382(4) 0.2492(3) 0.8565(3) 0.0227(8) Uani 1 1 d . . . . .
HJ H 0.419067 0.283709 0.858109 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1354(3) 0.4928(3) 0.8820(3) 0.0149(7) Uani 1 1 d . . . . .
C3 C -0.4172(4) 0.2804(3) 0.7159(3) 0.0230(8) Uani 1 1 d . . . . .
HK H -0.499090 0.274976 0.704424 0.028 Uiso 1 1 calc R U . . .
C5 C -0.2581(3) 0.2155(3) 0.7690(2) 0.0148(7) Uani 1 1 d . . . . .
C43 C 0.2074(3) 0.5815(3) 0.7609(3) 0.0168(7) Uani 1 1 d . . . . .
HL H 0.255216 0.644549 0.801604 0.020 Uiso 1 1 calc R U . . .
C7 C -0.2712(3) 0.0450(3) 0.8194(2) 0.0156(7) Uani 1 1 d . . . . .
HM H -0.354053 0.026152 0.814659 0.019 Uiso 1 1 calc R U . . .
C30 C 0.1301(4) 0.4774(3) 0.6115(3) 0.0184(8) Uani 1 1 d . . . . .
HN H 0.125199 0.469087 0.549927 0.022 Uiso 1 1 calc R U . . .
C37 C 0.2888(4) 0.6532(3) 0.6427(3) 0.0192(8) Uani 1 1 d . . . . .
C23 C 0.1246(4) 0.4632(3) 1.0504(3) 0.0200(8) Uani 1 1 d . . . . .
HO H 0.120100 0.451781 1.108389 0.024 Uiso 1 1 calc R U . . .
C28 C -0.3972(3) -0.3272(3) 0.8634(3) 0.0169(7) Uani 1 1 d . . . . .
C18 C -0.3089(4) -0.3043(3) 0.8247(3) 0.0217(8) Uani 1 1 d . . . . .
HP H -0.288747 -0.356251 0.803886 0.026 Uiso 1 1 calc R U . . .
C1 C -0.2187(4) 0.3678(3) 0.7130(3) 0.0204(8) Uani 1 1 d . . . . .
HQ H -0.163662 0.423805 0.698790 0.024 Uiso 1 1 calc R U . . .
O7 O -0.3859(5) 0.1534(3) 1.0800(3) 0.0610(13) Uani 1 1 d . . . . .
C2 C -0.3371(4) 0.3624(3) 0.6963(3) 0.0236(8) Uani 1 1 d . . . . .
HR H -0.362613 0.414205 0.671866 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1893(4) 0.1085(3) 0.8833(3) 0.0188(8) Uani 1 1 d . . . . .
HS H 0.167112 0.045452 0.903536 0.023 Uiso 1 1 calc R U . . .
C20 C -0.4300(4) -0.2509(3) 0.8902(3) 0.0192(8) Uani 1 1 d . . . . .
HT H -0.492527 -0.266819 0.914399 0.023 Uiso 1 1 calc R U . . .
C17 C -0.2502(4) -0.2051(3) 0.8168(3) 0.0217(8) Uani 1 1 d . . . . .
HU H -0.189855 -0.189560 0.790419 0.026 Uiso 1 1 calc R U . . .
C21 C -0.3718(4) -0.1523(3) 0.8816(3) 0.0182(8) Uani 1 1 d . . . . .
HV H -0.395107 -0.100949 0.899326 0.022 Uiso 1 1 calc R U . . .
C33 C -0.0440(4) 0.2645(3) 0.5002(3) 0.0218(8) Uani 1 1 d . . . . .
HW H -0.011363 0.311493 0.465753 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3080(4) 0.1583(3) 0.8869(3) 0.0210(8) Uani 1 1 d . . . . .
HX H 0.368277 0.129864 0.910227 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4580(4) 0.8086(3) 0.5974(3) 0.0218(8) Uani 1 1 d . . . . .
C36 C -0.1365(4) 0.1311(3) 0.6018(3) 0.0195(8) Uani 1 1 d . . . . .
HY H -0.168531 0.084838 0.637050 0.023 Uiso 1 1 calc R U . . .
C39 C 0.4104(4) 0.8303(3) 0.6589(3) 0.0240(9) Uani 1 1 d . . . . .
HZ H 0.435312 0.898490 0.685853 0.029 Uiso 1 1 calc R U . . .
C38 C 0.3268(4) 0.7537(3) 0.6817(3) 0.0227(8) Uani 1 1 d . . . . .
H1 H 0.295085 0.769863 0.724255 0.027 Uiso 1 1 calc R U . . .
C35 C -0.1670(4) 0.0974(3) 0.5094(3) 0.0244(9) Uani 1 1 d . . . . .
H2 H -0.219561 0.029198 0.481580 0.029 Uiso 1 1 calc R U . . .
C34 C -0.1198(4) 0.1647(3) 0.4588(3) 0.0232(8) Uani 1 1 d . . . . .
H3 H -0.139080 0.142898 0.395660 0.028 Uiso 1 1 calc R U . . .
O19 O 0.0460(5) 0.0083(4) 0.6619(4) 0.0753(14) Uiso 1 1 d . . . . .
H4 H -0.033732 0.008663 0.653008 0.113 Uiso 1 1 d R U . . .
H5 H 0.036018 -0.048687 0.621988 0.113 Uiso 1 1 d R U . . .
H6 H 0.087358 0.003893 0.724898 0.113 Uiso 1 1 d R U . . .
C42 C 0.3336(5) 0.6319(3) 0.5781(3) 0.0330(11) Uani 1 1 d . . . . .
H7 H 0.305939 0.564074 0.548842 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4181(5) 0.7088(4) 0.5563(3) 0.0352(11) Uani 1 1 d . . . . .
H8 H 0.449022 0.693215 0.513013 0.042 Uiso 1 1 calc R U . . .
O20 O 0.3609(11) 0.3979(9) 0.6718(8) 0.036(2) Uiso 0.35 1 d . . P A 3
H9 H 0.432883 0.403372 0.696519 0.053 Uiso 0.35 1 d R U P A 3
H10 H 0.314573 0.338752 0.664089 0.053 Uiso 0.35 1 d R U P A 3
O21 O 0.4055(11) 0.4468(9) 0.6547(8) 0.052(2) Uiso 0.4 1 d . . P B 2
H11 H 0.467042 0.496927 0.661501 0.078 Uiso 0.4 1 d R U P B 2
H12 H 0.423192 0.413777 0.695141 0.078 Uiso 0.4 1 d R U P B 2
O22 O 0.8283(10) 0.8451(8) 0.5653(8) 0.074(3) Uiso 0.5 1 d . . P C 2
H13 H 0.823047 0.786581 0.565600 0.111 Uiso 0.5 1 d R U P C 2
H14 H 0.785187 0.849961 0.513950 0.111 Uiso 0.5 1 d R U P C 2
O23 O -0.523(2) 0.472(2) 0.5226(18) 0.090(7) Uiso 0.25 1 d . . P D 1
H15 H -0.557910 0.411484 0.520303 0.136 Uiso 0.25 1 d R U P D 1
H16 H -0.528420 0.483154 0.470693 0.136 Uiso 0.25 1 d R U P D 1
O27 O 0.305(2) 0.3800(17) 0.4783(16) 0.074(6) Uiso 0.25 1 d . . P E 3
H17 H 0.274377 0.318647 0.474789 0.111 Uiso 0.25 1 d R U P E 3
H18 H 0.292707 0.393537 0.426379 0.111 Uiso 0.25 1 d R U P E 3
O28 O -0.4136(17) 0.5512(14) 0.5956(13) 0.060(4) Uiso 0.25 1 d . . P F 2
H19 H -0.339667 0.552766 0.588992 0.091 Uiso 0.25 1 d R U P F 2
H20 H -0.419967 0.615476 0.589092 0.091 Uiso 0.25 1 d R U P F 2
H21 H -0.410477 0.536936 0.655392 0.091 Uiso 0.25 1 d R U P F 2
N11 N 0.3545(16) 0.3963(15) 0.6042(13) 0.052(5) Uiso 0.25 1 d D . P G 1
O24 O 0.266(2) 0.3665(19) 0.5269(16) 0.085(4) Uiso 0.25 1 d D . P G 1
O25 O 0.458(2) 0.4583(18) 0.6129(18) 0.085(4) Uiso 0.25 1 d D . P G 1
O20A O 0.336(3) 0.358(2) 0.6703(18) 0.085(4) Uiso 0.25 1 d D . P G 1
O26 O 0.8704(9) 0.8905(7) 0.4844(7) 0.060(2) Uiso 0.5 1 d . . P H 1
H22 H 0.852365 0.844191 0.443533 0.091 Uiso 0.5 1 d R U P H 1
H23 H 0.828995 0.924231 0.464373 0.091 Uiso 0.5 1 d R U P H 1
O29 O 0.2024(12) 0.2078(10) 0.6164(9) 0.092(4) Uiso 0.5 1 d . . P I 2
H24 H 0.138917 0.175507 0.571532 0.139 Uiso 0.5 1 d R U P I 2
H25 H 0.260907 0.198987 0.610762 0.139 Uiso 0.5 1 d R U P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 '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_
_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
N5 Rh1 N3 98.32(13) . . ?
N5 Rh1 N4 79.84(13) . . ?
N5 Rh1 N1 101.20(13) . . ?
N5 Rh1 N6 80.60(13) . . ?
N2 Rh1 N5 176.95(12) . . ?
N2 Rh1 N3 80.32(13) . . ?
N2 Rh1 N4 102.88(12) . . ?
N2 Rh1 N1 80.16(13) . . ?
N2 Rh1 N6 96.68(13) . . ?
N4 Rh1 N3 91.62(12) . . ?
N1 Rh1 N3 160.48(13) . . ?
N1 Rh1 N4 92.20(12) . . ?
N6 Rh1 N3 91.78(12) . . ?
N6 Rh1 N4 160.44(13) . . ?
N6 Rh1 N1 91.01(12) . . ?
O1 P1 O2 113.69(16) . . ?
O1 P1 O3 113.94(18) . . ?
O1 P1 C28 110.82(17) . . ?
O2 P1 O3 105.09(18) . . ?
O2 P1 C28 104.20(17) . . ?
O3 P1 C28 108.45(18) . . ?
O6 P2 O4 114.96(18) . . ?
O6 P2 O5 110.2(2) . . ?
O6 P2 C40 110.0(2) . . ?
O4 P2 C40 107.55(19) . . ?
O5 P2 O4 106.7(2) . . ?
O5 P2 C40 107.1(2) . . ?
C27 N5 Rh1 119.1(3) . . ?
C27 N5 C31 122.9(3) . . ?
C31 N5 Rh1 117.8(2) . . ?
P1 O2 H 109.5 . . ?
C10 N2 Rh1 117.9(3) . . ?
C6 N2 Rh1 118.4(2) . . ?
C6 N2 C10 122.9(3) . . ?
P2 O4 HA 109.5 . . ?
P1 O3 HB 109.5 . . ?
C11 N3 Rh1 112.9(2) . . ?
C15 N3 Rh1 127.7(3) . . ?
C15 N3 C11 119.4(3) . . ?
C22 N4 Rh1 127.0(3) . . ?
C22 N4 C26 119.7(3) . . ?
C26 N4 Rh1 113.3(2) . . ?
C5 N1 Rh1 113.2(2) . . ?
C1 N1 Rh1 127.4(3) . . ?
C1 N1 C5 119.4(3) . . ?
C32 N6 Rh1 113.0(2) . . ?
C36 N6 Rh1 127.6(3) . . ?
C36 N6 C32 119.5(3) . . ?
P2 O5 HC 109.5 . . ?
O16 N10 O18 118.2(4) . . ?
O17 N10 O16 121.3(4) . . ?
O17 N10 O18 120.5(4) . . ?
N2 C10 C9 119.5(3) . . ?
N2 C10 C11 113.0(3) . . ?
C9 C10 C11 127.4(3) . . ?
N5 C27 C26 112.4(3) . . ?
N5 C27 C43 119.7(3) . . ?
C43 C27 C26 127.8(3) . . ?
N5 C31 C32 113.0(3) . . ?
N5 C31 C30 119.8(3) . . ?
C30 C31 C32 127.2(3) . . ?
O12 N8 O11 116.7(3) . . ?
O10 N8 O11 119.1(4) . . ?
O10 N8 O12 124.2(4) . . ?
C9 C8 C16 119.4(3) . . ?
C9 C8 C7 119.5(3) . . ?
C7 C8 C16 121.0(3) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 HD 120.3 . . ?
C8 C9 HD 120.3 . . ?
O14 N9 O15 117.4(4) . . ?
O13 N9 O15 119.1(4) . . ?
O13 N9 O14 123.6(4) . . ?
N3 C11 C10 115.2(3) . . ?
N3 C11 C12 120.9(3) . . ?
C12 C11 C10 123.9(3) . . ?
C43 C29 C37 120.5(3) . . ?
C30 C29 C43 119.0(3) . . ?
C30 C29 C37 120.4(3) . . ?
N4 C22 HE 119.2 . . ?
N4 C22 C23 121.5(4) . . ?
C23 C22 HE 119.2 . . ?
C17 C16 C8 119.8(3) . . ?
C17 C16 C21 119.1(3) . . ?
C21 C16 C8 121.1(3) . . ?
O9 N7 O8 127.1(5) . . ?
O9 N7 O7 118.8(4) . . ?
O8 N7 O7 114.1(4) . . ?
N2 C6 C5 112.9(3) . . ?
N2 C6 C7 119.7(3) . . ?
C7 C6 C5 127.2(3) . . ?
C3 C4 HF 120.5 . . ?
C5 C4 HF 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
N6 C32 C31 115.4(3) . . ?
N6 C32 C33 121.0(3) . . ?
C33 C32 C31 123.5(4) . . ?
C25 C24 HG 120.2 . . ?
C23 C24 HG 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
N3 C15 HH 119.1 . . ?
N3 C15 C14 121.9(4) . . ?
C14 C15 HH 119.1 . . ?
C24 C25 HI 120.4 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 HI 120.4 . . ?
C15 C14 HJ 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 HJ 120.5 . . ?
N4 C26 C27 115.3(3) . . ?
N4 C26 C25 120.9(3) . . ?
C25 C26 C27 123.8(3) . . ?
C4 C3 HK 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 HK 120.1 . . ?
N1 C5 C6 115.2(3) . . ?
N1 C5 C4 120.8(3) . . ?
C4 C5 C6 123.9(3) . . ?
C27 C43 C29 119.3(3) . . ?
C27 C43 HL 120.3 . . ?
C29 C43 HL 120.3 . . ?
C8 C7 HM 120.6 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 HM 120.6 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 HN 120.4 . . ?
C29 C30 HN 120.4 . . ?
C38 C37 C29 120.8(4) . . ?
C38 C37 C42 118.6(4) . . ?
C42 C37 C29 120.6(4) . . ?
C22 C23 HO 120.5 . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 HO 120.5 . . ?
C18 C28 P1 120.9(3) . . ?
C18 C28 C20 119.6(3) . . ?
C20 C28 P1 119.1(3) . . ?
C28 C18 HP 120.1 . . ?
C17 C18 C28 119.7(4) . . ?
C17 C18 HP 120.1 . . ?
N1 C1 HQ 119.0 . . ?
N1 C1 C2 122.1(4) . . ?
C2 C1 HQ 119.0 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 HR 120.6 . . ?
C1 C2 HR 120.6 . . ?
C11 C12 HS 120.5 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 HS 120.5 . . ?
C28 C20 HT 119.8 . . ?
C21 C20 C28 120.4(4) . . ?
C21 C20 HT 119.8 . . ?
C16 C17 HU 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 HU 119.6 . . ?
C16 C21 HV 119.9 . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 HV 119.9 . . ?
C32 C33 HW 120.5 . . ?
C32 C33 C34 119.0(4) . . ?
C34 C33 HW 120.5 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 HX 120.1 . . ?
C12 C13 HX 120.1 . . ?
C39 C40 P2 119.8(3) . . ?
C39 C40 C41 119.1(4) . . ?
C41 C40 P2 121.1(3) . . ?
N6 C36 HY 119.2 . . ?
N6 C36 C35 121.7(4) . . ?
C35 C36 HY 119.2 . . ?
C40 C39 HZ 119.6 . . ?
C40 C39 C38 120.7(4) . . ?
C38 C39 HZ 119.6 . . ?
C37 C38 H1 119.7 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H1 119.7 . . ?
C36 C35 H2 120.6 . . ?
C34 C35 C36 118.9(4) . . ?
C34 C35 H2 120.6 . . ?
C33 C34 H3 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H3 120.0 . . ?
H4 O19 H5 109.5 . . ?
H4 O19 H6 109.5 . . ?
H5 O19 H6 109.5 . . ?
C37 C42 H7 119.8 . . ?
C41 C42 C37 120.5(4) . . ?
C41 C42 H7 119.8 . . ?
C40 C41 H8 119.7 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H8 119.7 . . ?
H9 O20 H10 109.5 . . ?
H11 O21 H12 109.5 . . ?
H13 O22 H14 109.5 . . ?
O23 O23 H15 138.7 2_466 . ?
O23 O23 H16 41(3) 2_466 2_466 ?
O23 O23 H16 34.0 2_466 . ?
O23 O23 O25 149(4) 2_466 1_455 ?
H15 O23 H16 109.5 . . ?
H15 O23 H16 155.1 . 2_466 ?
H16 O23 H16 74.7 . 2_466 ?
O25 O23 H15 72.3 1_455 . ?
O25 O23 H16 110(5) 1_455 2_466 ?
O25 O23 H16 164.9 1_455 . ?
H17 O27 H18 109.5 . . ?
H19 O28 H20 109.5 . . ?
H19 O28 H21 109.5 . . ?
H20 O28 H21 109.5 . . ?
O25 N11 O24 121(2) . . ?
O25 N11 O20A 121(2) . . ?
O20A N11 O24 118(2) . . ?
N11 O25 O23 115(2) . 1_655 ?
H22 O26 H23 109.5 . . ?
H24 O29 H25 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
Rh1 N5 1.964(3) . ?
Rh1 N2 1.962(3) . ?
Rh1 N3 2.055(3) . ?
Rh1 N4 2.055(3) . ?
Rh1 N1 2.047(3) . ?
Rh1 N6 2.043(3) . ?
P1 O1 1.501(3) . ?
P1 O2 1.544(3) . ?
P1 O3 1.552(3) . ?
P1 C28 1.786(4) . ?
P2 O6 1.489(3) . ?
P2 O4 1.550(3) . ?
P2 O5 1.546(4) . ?
P2 C40 1.800(4) . ?
N5 C27 1.343(5) . ?
N5 C31 1.349(5) . ?
O2 H 0.8400 . ?
O11 N8 1.323(5) . ?
O15 N9 1.301(5) . ?
N2 C10 1.349(5) . ?
N2 C6 1.344(5) . ?
O16 N10 1.250(5) . ?
O4 HA 0.8400 . ?
O3 HB 0.8400 . ?
N3 C11 1.371(5) . ?
N3 C15 1.334(5) . ?
N4 C22 1.339(5) . ?
N4 C26 1.369(5) . ?
O9 N7 1.207(5) . ?
O12 N8 1.224(5) . ?
N1 C5 1.370(5) . ?
N1 C1 1.341(5) . ?
N6 C32 1.369(5) . ?
N6 C36 1.344(5) . ?
O14 N9 1.228(5) . ?
O17 N10 1.226(5) . ?
O10 N8 1.217(5) . ?
O18 N10 1.264(5) . ?
O5 HC 0.8400 . ?
C10 C9 1.384(5) . ?
C10 C11 1.476(5) . ?
C27 C26 1.481(5) . ?
C27 C43 1.386(5) . ?
O8 N7 1.210(6) . ?
C31 C32 1.476(5) . ?
C31 C30 1.382(5) . ?
O13 N9 1.223(5) . ?
C8 C9 1.397(5) . ?
C8 C16 1.479(5) . ?
C8 C7 1.404(5) . ?
C9 HD 0.9500 . ?
C11 C12 1.389(5) . ?
C29 C43 1.406(6) . ?
C29 C30 1.405(5) . ?
C29 C37 1.483(5) . ?
C22 HE 0.9500 . ?
C22 C23 1.386(6) . ?
C16 C17 1.393(6) . ?
C16 C21 1.396(5) . ?
N7 O7 1.310(6) . ?
C6 C5 1.475(5) . ?
C6 C7 1.390(5) . ?
C4 HF 0.9500 . ?
C4 C3 1.388(6) . ?
C4 C5 1.387(5) . ?
C32 C33 1.382(6) . ?
C24 HG 0.9500 . ?
C24 C25 1.388(6) . ?
C24 C23 1.380(6) . ?
C15 HH 0.9500 . ?
C15 C14 1.392(6) . ?
C25 HI 0.9500 . ?
C25 C26 1.377(5) . ?
C14 HJ 0.9500 . ?
C14 C13 1.377(6) . ?
C3 HK 0.9500 . ?
C3 C2 1.379(6) . ?
C43 HL 0.9500 . ?
C7 HM 0.9500 . ?
C30 HN 0.9500 . ?
C37 C38 1.394(6) . ?
C37 C42 1.394(6) . ?
C23 HO 0.9500 . ?
C28 C18 1.392(6) . ?
C28 C20 1.397(5) . ?
C18 HP 0.9500 . ?
C18 C17 1.388(6) . ?
C1 HQ 0.9500 . ?
C1 C2 1.385(6) . ?
C2 HR 0.9500 . ?
C12 HS 0.9500 . ?
C12 C13 1.386(6) . ?
C20 HT 0.9500 . ?
C20 C21 1.382(5) . ?
C17 HU 0.9500 . ?
C21 HV 0.9500 . ?
C33 HW 0.9500 . ?
C33 C34 1.390(6) . ?
C13 HX 0.9500 . ?
C40 C39 1.381(6) . ?
C40 C41 1.390(6) . ?
C36 HY 0.9500 . ?
C36 C35 1.390(6) . ?
C39 HZ 0.9500 . ?
C39 C38 1.385(6) . ?
C38 H1 0.9500 . ?
C35 H2 0.9500 . ?
C35 C34 1.378(6) . ?
C34 H3 0.9500 . ?
O19 H4 0.9601 . ?
O19 H5 0.9600 . ?
O19 H6 0.9600 . ?
C42 H7 0.9500 . ?
C42 C41 1.385(6) . ?
C41 H8 0.9500 . ?
O20 H9 0.8199 . ?
O20 H10 0.8199 . ?
O21 H11 0.8200 . ?
O21 H12 0.8201 . ?
O22 H13 0.8200 . ?
O22 H14 0.8199 . ?
O23 O23 1.21(5) 2_466 ?
O23 H15 0.8201 . ?
O23 H16 0.8199 . ?
O23 H16 0.70(5) 2_466 ?
O23 O25 1.53(3) 1_455 ?
O27 H17 0.8198 . ?
O27 H18 0.8200 . ?
O28 H19 0.9600 . ?
O28 H20 0.9600 . ?
O28 H21 0.9601 . ?
N11 O24 1.257(19) . ?
N11 O25 1.242(19) . ?
N11 O20A 1.246(19) . ?
O26 H22 0.8199 . ?
O26 H23 0.8200 . ?
O29 H24 0.8200 . ?
O29 H25 0.8200 . ?
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 N5 C27 C26 -4.0(4) . . . . ?
Rh1 N5 C27 C43 172.1(3) . . . . ?
Rh1 N5 C31 C32 5.7(4) . . . . ?
Rh1 N5 C31 C30 -171.8(3) . . . . ?
Rh1 N2 C10 C9 -167.9(3) . . . . ?
Rh1 N2 C10 C11 9.2(4) . . . . ?
Rh1 N2 C6 C5 -5.6(4) . . . . ?
Rh1 N2 C6 C7 170.1(3) . . . . ?
Rh1 N3 C11 C10 1.5(4) . . . . ?
Rh1 N3 C11 C12 -178.8(3) . . . . ?
Rh1 N3 C15 C14 178.5(3) . . . . ?
Rh1 N4 C22 C23 -179.8(3) . . . . ?
Rh1 N4 C26 C27 -1.8(4) . . . . ?
Rh1 N4 C26 C25 179.6(3) . . . . ?
Rh1 N1 C5 C6 -1.3(4) . . . . ?
Rh1 N1 C5 C4 -178.6(3) . . . . ?
Rh1 N1 C1 C2 179.3(3) . . . . ?
Rh1 N6 C32 C31 0.7(4) . . . . ?
Rh1 N6 C32 C33 -179.7(3) . . . . ?
Rh1 N6 C36 C35 179.2(3) . . . . ?
P1 C28 C18 C17 -170.2(3) . . . . ?
P1 C28 C20 C21 170.7(3) . . . . ?
P2 C40 C39 C38 -176.3(3) . . . . ?
P2 C40 C41 C42 176.9(4) . . . . ?
N5 C27 C26 N4 3.7(5) . . . . ?
N5 C27 C26 C25 -177.7(3) . . . . ?
N5 C27 C43 C29 -0.8(5) . . . . ?
N5 C31 C32 N6 -4.0(5) . . . . ?
N5 C31 C32 C33 176.4(4) . . . . ?
N5 C31 C30 C29 0.2(6) . . . . ?
O1 P1 C28 C18 -156.5(3) . . . . ?
O1 P1 C28 C20 30.5(4) . . . . ?
O2 P1 C28 C18 80.8(4) . . . . ?
O2 P1 C28 C20 -92.2(3) . . . . ?
N2 C10 C9 C8 -0.5(5) . . . . ?
N2 C10 C11 N3 -6.8(5) . . . . ?
N2 C10 C11 C12 173.6(3) . . . . ?
N2 C6 C5 N1 4.4(4) . . . . ?
N2 C6 C5 C4 -178.4(3) . . . . ?
N2 C6 C7 C8 -3.9(5) . . . . ?
O6 P2 C40 C39 -12.5(4) . . . . ?
O6 P2 C40 C41 169.3(4) . . . . ?
O4 P2 C40 C39 -138.4(4) . . . . ?
O4 P2 C40 C41 43.5(4) . . . . ?
O3 P1 C28 C18 -30.7(4) . . . . ?
O3 P1 C28 C20 156.3(3) . . . . ?
N3 C11 C12 C13 0.4(6) . . . . ?
N3 C15 C14 C13 -0.3(6) . . . . ?
N4 C22 C23 C24 -0.2(6) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
N6 C32 C33 C34 0.3(6) . . . . ?
N6 C36 C35 C34 0.3(6) . . . . ?
O5 P2 C40 C39 107.3(4) . . . . ?
O5 P2 C40 C41 -70.9(4) . . . . ?
C10 N2 C6 C5 -175.0(3) . . . . ?
C10 N2 C6 C7 0.7(5) . . . . ?
C10 C11 C12 C13 -180.0(3) . . . . ?
C27 N5 C31 C32 179.3(3) . . . . ?
C27 N5 C31 C30 1.9(6) . . . . ?
C31 N5 C27 C26 -177.6(3) . . . . ?
C31 N5 C27 C43 -1.6(5) . . . . ?
C31 C32 C33 C34 179.9(4) . . . . ?
C8 C16 C17 C18 177.3(4) . . . . ?
C8 C16 C21 C20 -176.9(4) . . . . ?
C9 C10 C11 N3 170.0(4) . . . . ?
C9 C10 C11 C12 -9.7(6) . . . . ?
C9 C8 C16 C17 -34.2(5) . . . . ?
C9 C8 C16 C21 146.0(4) . . . . ?
C9 C8 C7 C6 4.9(5) . . . . ?
C11 N3 C15 C14 0.0(6) . . . . ?
C11 C10 C9 C8 -177.1(3) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C29 C37 C38 C39 175.9(4) . . . . ?
C29 C37 C42 C41 -175.3(4) . . . . ?
C22 N4 C26 C27 177.8(3) . . . . ?
C22 N4 C26 C25 -0.8(5) . . . . ?
C16 C8 C9 C10 174.8(3) . . . . ?
C16 C8 C7 C6 -172.6(3) . . . . ?
C6 N2 C10 C9 1.6(5) . . . . ?
C6 N2 C10 C11 178.6(3) . . . . ?
C4 C3 C2 C1 0.6(6) . . . . ?
C32 N6 C36 C35 0.3(6) . . . . ?
C32 C31 C30 C29 -176.9(4) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C24 C25 C26 N4 0.7(6) . . . . ?
C24 C25 C26 C27 -177.8(3) . . . . ?
C15 N3 C11 C10 -179.8(3) . . . . ?
C15 N3 C11 C12 -0.1(5) . . . . ?
C15 C14 C13 C12 0.5(6) . . . . ?
C25 C24 C23 C22 0.1(6) . . . . ?
C26 N4 C22 C23 0.5(5) . . . . ?
C26 C27 C43 C29 174.6(3) . . . . ?
C3 C4 C5 N1 -0.8(5) . . . . ?
C3 C4 C5 C6 -177.8(3) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
C5 C6 C7 C8 171.1(3) . . . . ?
C5 C4 C3 C2 0.1(6) . . . . ?
C43 C27 C26 N4 -172.0(4) . . . . ?
C43 C27 C26 C25 6.6(6) . . . . ?
C43 C29 C30 C31 -2.4(6) . . . . ?
C43 C29 C37 C38 -28.9(6) . . . . ?
C43 C29 C37 C42 149.0(4) . . . . ?
C7 C8 C9 C10 -2.7(5) . . . . ?
C7 C8 C16 C17 143.3(4) . . . . ?
C7 C8 C16 C21 -36.5(5) . . . . ?
C7 C6 C5 N1 -170.9(3) . . . . ?
C7 C6 C5 C4 6.2(6) . . . . ?
C30 C31 C32 N6 173.2(4) . . . . ?
C30 C31 C32 C33 -6.4(6) . . . . ?
C30 C29 C43 C27 2.8(5) . . . . ?
C30 C29 C37 C38 154.9(4) . . . . ?
C30 C29 C37 C42 -27.2(6) . . . . ?
C37 C29 C43 C27 -173.4(3) . . . . ?
C37 C29 C30 C31 173.8(4) . . . . ?
C37 C42 C41 C40 -1.1(8) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C28 C18 C17 C16 -0.1(6) . . . . ?
C28 C20 C21 C16 -0.6(6) . . . . ?
C18 C28 C20 C21 -2.4(6) . . . . ?
C1 N1 C5 C6 178.0(3) . . . . ?
C1 N1 C5 C4 0.7(5) . . . . ?
C20 C28 C18 C17 2.8(6) . . . . ?
C17 C16 C21 C20 3.3(6) . . . . ?
C21 C16 C17 C18 -2.9(6) . . . . ?
C40 C39 C38 C37 -0.2(7) . . . . ?
C36 N6 C32 C31 179.8(3) . . . . ?
C36 N6 C32 C33 -0.6(6) . . . . ?
C36 C35 C34 C33 -0.6(6) . . . . ?
C39 C40 C41 C42 -1.3(7) . . . . ?
C38 C37 C42 C41 2.7(7) . . . . ?
C42 C37 C38 C39 -2.1(6) . . . . ?
C41 C40 C39 C38 1.9(7) . . . . ?
O24 N11 O25 O23 -16(4) . . . 1_655 ?
O20A N11 O25 O23 161(3) . . . 1_655 ?
