#------------------------------------------------------------------------------
#$Date: 2025-11-27 22:00:39 +0100 (Thu 27 de Nov de 2025) $
#$Revision: 303454 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719925.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_7719925
loop_
_publ_author_name
'Deshmukh, Gopal'
'Rana, Thakur Rochak Kumar'
'Yadav, Neha'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 C ₂-Symmetric Ru(II) bimetallic complex catalysed
 selective degradation and value addition of azo dyes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15235
_journal_page_last               15258
_journal_paper_doi               10.1039/d5dt01813g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H48 N2 O2'
_chemical_formula_sum            'C46 H48 N2 O2'
_chemical_formula_weight         660.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3789(6)
_cell_length_b                   14.2353(5)
_cell_length_c                   23.7773(7)
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      21.7360
_cell_measurement_theta_min      1.8470
_cell_volume                     7574.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.86  16.64   0.50    5.00    --  -18.39 -59.25  71.08  273
  2  ω   -119.86  16.64   0.50    5.00    --  -18.39 -59.25 122.08  273
  3  ω   -119.86  16.64   0.50    5.00    --  -18.39 -59.25  20.08  273
  4  φ     49.99 193.99   0.50    5.00  16.75 -18.39 -31.50    --   288
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300219000
_diffrn_orient_matrix_UB_12      0.0002869000
_diffrn_orient_matrix_UB_13      -0.0095096000
_diffrn_orient_matrix_UB_21      0.0093459000
_diffrn_orient_matrix_UB_22      -0.0180570000
_diffrn_orient_matrix_UB_23      -0.0263761000
_diffrn_orient_matrix_UB_31      -0.0038700000
_diffrn_orient_matrix_UB_32      -0.0464480000
_diffrn_orient_matrix_UB_33      0.0102122000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.713
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0529
_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)+(0.0692P)²+2.8277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4921
_reflns_number_total             6662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01813g4.cif
_cod_data_source_block           rm_gd_160_r_autored
_cod_database_code               7719925
_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   0.994
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35B) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: C35B(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C35A(0.5) H35D(0.5)
 H35E(0.5) H35F(0.5)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33)
4.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C16(H16), C11(H11), C29(H29), C14(H14), C25(H25), C9(H9), C46(H46),
 C41(H41), C8(H8), C7(H7), C40(H40), C6(H6), C43(H43), C4(H4), C44(H44),
 C45(H45), C3(H3)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C),
 C35B(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.911
_oxdiff_exptl_absorpt_empirical_full_min 0.350
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
O2 O 0.20736(6) 0.32144(12) 0.52303(5) 0.0457(4) Uani 1 1 d . . . . .
H2 H 0.240286 0.320264 0.506090 0.069 Uiso 1 1 calc R U . . .
O1 O 0.76473(6) 0.24358(12) 0.22664(5) 0.0460(4) Uani 1 1 d . . . . .
H1 H 0.733060 0.247184 0.245473 0.069 Uiso 1 1 calc R U . . .
N2 N 0.27924(7) 0.31914(11) 0.44161(6) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.69838(7) 0.24224(11) 0.31230(6) 0.0305(4) Uani 1 1 d . . . . .
C24 C 0.45918(8) 0.29344(13) 0.39041(7) 0.0276(4) Uani 1 1 d . . . . .
C37 C 0.23466(8) 0.31540(13) 0.40752(7) 0.0270(4) Uani 1 1 d . . . . .
H37 H 0.241882 0.308237 0.368385 0.032 Uiso 1 1 calc R U . . .
C17 C 0.59884(8) 0.18113(14) 0.33031(7) 0.0278(4) Uani 1 1 d . . . . .
C15 C 0.52208(8) 0.28133(13) 0.37158(7) 0.0275(4) Uani 1 1 d . . . . .
C27 C 0.33941(8) 0.31044(14) 0.42208(7) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.54074(8) 0.19628(13) 0.34882(7) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.512631 0.146520 0.345807 0.033 Uiso 1 1 calc R U . . .
C11 C 0.74349(8) 0.21887(13) 0.34285(8) 0.0289(4) Uani 1 1 d . . . . .
H11 H 0.737959 0.208260 0.381947 0.035 Uiso 1 1 calc R U . . .
C47 C 0.12380(8) 0.32830(13) 0.38942(8) 0.0299(4) Uani 1 1 d . . . . .
C29 C 0.42845(8) 0.21857(14) 0.41406(7) 0.0289(4) Uani 1 1 d . . . . .
H29 H 0.448909 0.160745 0.419267 0.035 Uiso 1 1 calc R U . . .
C12 C 0.64027(8) 0.25478(14) 0.33564(7) 0.0285(4) Uani 1 1 d . . . . .
C38 C 0.17371(8) 0.32187(13) 0.42758(7) 0.0269(4) Uani 1 1 d . . . . .
C28 C 0.36903(8) 0.22472(14) 0.43043(8) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.80249(8) 0.20846(14) 0.31867(8) 0.0298(4) Uani 1 1 d . . . . .
C14 C 0.56441(8) 0.35296(14) 0.37560(8) 0.0315(4) Uani 1 1 d . . . . .
H14 H 0.552527 0.411626 0.391009 0.038 Uiso 1 1 calc R U . . .
C10 C 0.85296(8) 0.18123(14) 0.35241(8) 0.0302(4) Uani 1 1 d . . . . .
C39 C 0.16271(8) 0.32125(14) 0.48538(8) 0.0325(5) Uani 1 1 d . . . . .
C26 C 0.36917(8) 0.38867(14) 0.40043(8) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.42880(8) 0.37826(14) 0.38442(8) 0.0339(5) Uani 1 1 d . . . . .
H25 H 0.449309 0.430655 0.368941 0.041 Uiso 1 1 calc R U . . .
C13 C 0.62337(8) 0.34209(14) 0.35797(8) 0.0313(4) Uani 1 1 d . . . . .
C42 C 0.06492(8) 0.33132(15) 0.41184(8) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.85084(9) 0.17057(15) 0.41153(8) 0.0359(5) Uani 1 1 d . . . . .
H9 H 0.814665 0.184103 0.430804 0.043 Uiso 1 1 calc R U . . .
C2 C 0.81020(9) 0.22067(15) 0.26069(8) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.61717(9) 0.08608(14) 0.30703(8) 0.0358(5) Uani 1 1 d . . . . .
H18 H 0.653874 0.095304 0.283692 0.043 Uiso 1 1 calc R U . . .
C46 C 0.13012(9) 0.33452(16) 0.33060(8) 0.0399(5) Uani 1 1 d . . . . .
H46 H 0.168944 0.333157 0.314468 0.048 Uiso 1 1 calc R U . . .
C5 C 0.90849(9) 0.16337(16) 0.32589(8) 0.0375(5) Uani 1 1 d . . . . .
C41 C 0.05709(9) 0.32452(16) 0.47070(9) 0.0429(5) Uani 1 1 d . . . . .
H41 H 0.017678 0.323174 0.485532 0.051 Uiso 1 1 calc R U . . .
C8 C 0.89945(9) 0.14133(16) 0.44171(8) 0.0403(5) Uani 1 1 d . . . . .
H8 H 0.896521 0.134918 0.481382 0.048 Uiso 1 1 calc R U . . .
C7 C 0.95329(9) 0.12082(16) 0.41476(9) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.986615 0.098957 0.435764 0.051 Uiso 1 1 calc R U . . .
C40 C 0.10394(9) 0.31987(17) 0.50661(9) 0.0419(5) Uani 1 1 d . . . . .
H40 H 0.097218 0.315688 0.545984 0.050 Uiso 1 1 calc R U . . .
C21 C 0.66523(9) 0.42629(15) 0.36405(9) 0.0403(5) Uani 1 1 d . . . . .
H21 H 0.638817 0.480862 0.373172 0.048 Uiso 1 1 calc R U . . .
C6 C 0.95755(9) 0.13242(17) 0.35828(9) 0.0454(6) Uani 1 1 d . . . . .
H6 H 0.994432 0.119413 0.340087 0.055 Uiso 1 1 calc R U . . .
C43 C 0.01590(9) 0.34004(17) 0.37511(9) 0.0465(6) Uani 1 1 d . . . . .
H43 H -0.023378 0.342192 0.390219 0.056 Uiso 1 1 calc R U . . .
C4 C 0.91348(10) 0.17834(19) 0.26705(9) 0.0525(7) Uani 1 1 d . . . . .
H4 H 0.950882 0.167670 0.249259 0.063 Uiso 1 1 calc R U . . .
C44 C 0.02354(10) 0.34543(18) 0.31852(10) 0.0518(6) Uani 1 1 d . . . . .
H44 H -0.010062 0.351137 0.294340 0.062 Uiso 1 1 calc R U . . .
C45 C 0.08118(10) 0.34251(18) 0.29622(9) 0.0501(6) Uani 1 1 d . . . . .
H45 H 0.086606 0.346112 0.256652 0.060 Uiso 1 1 calc R U . . .
C3 C 0.86669(10) 0.20730(19) 0.23553(9) 0.0505(6) Uani 1 1 d . . . . .
H3 H 0.871839 0.218654 0.196462 0.061 Uiso 1 1 calc R U . . .
C30 C 0.33705(10) 0.14046(16) 0.45491(11) 0.0493(6) Uani 1 1 d . . . . .
H30 H 0.299128 0.163292 0.472457 0.059 Uiso 1 1 calc R U . . .
C33 C 0.33751(10) 0.48276(16) 0.39485(11) 0.0538(7) Uani 1 1 d . . . . .
H33 H 0.301576 0.477075 0.419611 0.065 Uiso 1 1 calc R U . A 1
C20 C 0.56925(11) 0.04319(18) 0.26962(10) 0.0547(6) Uani 1 1 d . . . . .
H20A H 0.533038 0.032021 0.291807 0.082 Uiso 1 1 calc R U . . .
H20B H 0.583718 -0.016495 0.254243 0.082 Uiso 1 1 calc R U . . .
H20C H 0.560136 0.086418 0.238714 0.082 Uiso 1 1 calc R U . . .
C23 C 0.70785(10) 0.41687(18) 0.41413(11) 0.0568(7) Uani 1 1 d . . . . .
H23A H 0.738452 0.369750 0.405555 0.085 Uiso 1 1 calc R U . . .
H23B H 0.685314 0.397296 0.447468 0.085 Uiso 1 1 calc R U . . .
H23C H 0.727060 0.477528 0.421411 0.085 Uiso 1 1 calc R U . . .
C19 C 0.63285(12) 0.01935(17) 0.35488(11) 0.0570(7) Uani 1 1 d . . . . .
H19A H 0.664758 0.046915 0.377787 0.086 Uiso 1 1 calc R U . . .
H19B H 0.646437 -0.040706 0.339306 0.086 Uiso 1 1 calc R U . . .
H19C H 0.597461 0.008906 0.378330 0.086 Uiso 1 1 calc R U . . .
C22 C 0.69858(11) 0.45420(17) 0.31047(11) 0.0575(7) Uani 1 1 d . . . . .
H22A H 0.719100 0.514178 0.316494 0.086 Uiso 1 1 calc R U . . .
H22B H 0.670034 0.460691 0.279455 0.086 Uiso 1 1 calc R U . . .
H22C H 0.727974 0.405624 0.301117 0.086 Uiso 1 1 calc R U . . .
C32 C 0.37260(13) 0.08969(19) 0.50005(11) 0.0657(8) Uani 1 1 d . . . . .
H32A H 0.408294 0.061435 0.483208 0.099 Uiso 1 1 calc R U . . .
H32B H 0.347842 0.040341 0.516870 0.099 Uiso 1 1 calc R U . . .
H32C H 0.384594 0.134549 0.529212 0.099 Uiso 1 1 calc R U . . .
C34 C 0.31195(14) 0.4947(2) 0.33531(13) 0.0915(12) Uani 1 1 d . . . . .
H34A H 0.344391 0.490284 0.307751 0.137 Uiso 1 1 calc R U . . .
H34B H 0.292610 0.556218 0.332177 0.137 Uiso 1 1 calc R U . . .
H34C H 0.282548 0.445132 0.328032 0.137 Uiso 1 1 calc R U . . .
C31 C 0.32045(14) 0.0737(2) 0.40772(15) 0.0877(11) Uani 1 1 d . . . . .
H31A H 0.295850 0.106911 0.380001 0.132 Uiso 1 1 calc R U . . .
H31B H 0.297886 0.020620 0.423098 0.132 Uiso 1 1 calc R U . . .
H31C H 0.356885 0.050542 0.389548 0.132 Uiso 1 1 calc R U . . .
C35B C 0.3736(2) 0.5650(4) 0.3986(2) 0.0488(13) Uani 0.5 1 d . U P B 2
H35A H 0.403411 0.564383 0.368439 0.073 Uiso 0.5 1 calc R U P B 2
H35B H 0.393794 0.566347 0.435122 0.073 Uiso 0.5 1 calc R U P B 2
H35C H 0.348242 0.620801 0.394762 0.073 Uiso 0.5 1 calc R U P B 2
C35A C 0.3794(3) 0.5641(4) 0.4255(2) 0.0560(14) Uani 0.5 1 d . U P B 1
H35D H 0.414143 0.577682 0.401793 0.084 Uiso 0.5 1 calc R U P B 1
H35E H 0.392851 0.541256 0.462232 0.084 Uiso 0.5 1 calc R U P B 1
H35F H 0.355831 0.621579 0.430555 0.084 Uiso 0.5 1 calc R U P B 1
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'
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
C39 O2 H2 109.5 . . ?
C2 O1 H1 109.5 . . ?
C37 N2 C27 121.48(15) . . ?
C11 N1 C12 121.88(15) . . ?
C29 C24 C15 120.14(17) . . ?
C29 C24 C25 117.74(17) . . ?
C25 C24 C15 122.11(17) . . ?
N2 C37 H37 119.3 . . ?
N2 C37 C38 121.36(16) . . ?
C38 C37 H37 119.3 . . ?
C16 C17 C12 118.23(17) . . ?
C16 C17 C18 120.44(17) . . ?
C12 C17 C18 121.30(16) . . ?
C16 C15 C24 120.16(17) . . ?
C16 C15 C14 117.34(17) . . ?
C14 C15 C24 122.50(17) . . ?
C28 C27 N2 118.32(16) . . ?
C26 C27 N2 120.00(17) . . ?
C26 C27 C28 121.38(17) . . ?
C17 C16 C15 122.65(18) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C1 121.17(17) . . ?
C1 C11 H11 119.4 . . ?
C42 C47 C38 118.93(17) . . ?
C46 C47 C38 123.44(17) . . ?
C46 C47 C42 117.60(17) . . ?
C24 C29 H29 118.7 . . ?
C24 C29 C28 122.67(18) . . ?
C28 C29 H29 118.7 . . ?
C17 C12 N1 118.25(16) . . ?
C13 C12 N1 120.28(17) . . ?
C13 C12 C17 121.13(17) . . ?
C47 C38 C37 121.77(16) . . ?
C39 C38 C37 119.33(16) . . ?
C39 C38 C47 118.90(16) . . ?
C27 C28 C30 121.37(17) . . ?
C29 C28 C27 117.89(17) . . ?
C29 C28 C30 120.72(18) . . ?
C10 C1 C11 121.48(16) . . ?
C2 C1 C11 119.38(17) . . ?
C2 C1 C10 119.06(17) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 C15 122.78(18) . . ?
C13 C14 H14 118.6 . . ?
C9 C10 C1 123.83(17) . . ?
C9 C10 C5 116.91(17) . . ?
C5 C10 C1 119.26(17) . . ?
O2 C39 C38 121.71(17) . . ?
O2 C39 C40 117.14(17) . . ?
C38 C39 C40 121.15(18) . . ?
C27 C26 C33 120.83(17) . . ?
C25 C26 C27 118.17(18) . . ?
C25 C26 C33 121.00(18) . . ?
C24 C25 C26 122.06(18) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C12 C13 C21 124.42(17) . . ?
C14 C13 C12 117.87(17) . . ?
C14 C13 C21 117.72(17) . . ?
C41 C42 C47 118.94(18) . . ?
C43 C42 C47 119.49(18) . . ?
C43 C42 C41 121.57(18) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.81(18) . . ?
C8 C9 H9 119.1 . . ?
O1 C2 C1 122.10(17) . . ?
O1 C2 C3 117.17(17) . . ?
C1 C2 C3 120.72(18) . . ?
C17 C18 H18 107.9 . . ?
C17 C18 C20 112.35(17) . . ?
C17 C18 C19 110.23(17) . . ?
C20 C18 H18 107.9 . . ?
C20 C18 C19 110.4(2) . . ?
C19 C18 H18 107.9 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.1(2) . . ?
C45 C46 H46 119.4 . . ?
C10 C5 C4 118.75(18) . . ?
C6 C5 C10 119.70(18) . . ?
C6 C5 C4 121.55(18) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 C42 122.11(18) . . ?
C40 C41 H41 118.9 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.62(19) . . ?
C7 C8 H8 119.7 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.33(19) . . ?
C6 C7 H7 120.3 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.76(18) . . ?
C41 C40 H40 120.1 . . ?
C13 C21 H21 105.5 . . ?
C13 C21 C23 112.74(18) . . ?
C13 C21 C22 115.10(18) . . ?
C23 C21 H21 105.5 . . ?
C22 C21 H21 105.5 . . ?
C22 C21 C23 111.51(18) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.56(19) . . ?
C7 C6 H6 119.2 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.07(19) . . ?
C3 C4 H4 119.0 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(2) . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.99(19) . . ?
C4 C3 H3 120.0 . . ?
C28 C30 H30 107.7 . . ?
C28 C30 C32 113.66(19) . . ?
C28 C30 C31 109.1(2) . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 110.7(2) . . ?
C26 C33 H33 104.6 . . ?
C26 C33 C34 110.6(2) . . ?
C26 C33 C35A 108.3(3) . . ?
C34 C33 H33 104.6 . . ?
C34 C33 C35A 122.5(3) . . ?
C35B C33 C26 117.0(3) . . ?
C35B C33 C34 100.2(3) . . ?
C35A C33 H33 104.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C35B H35A 109.5 . . ?
C33 C35B H35B 109.5 . . ?
C33 C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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
O2 H2 0.8400 . ?
O2 C39 1.342(2) . ?
O1 H1 0.8400 . ?
O1 C2 1.340(2) . ?
N2 C37 1.286(2) . ?
N2 C27 1.430(2) . ?
N1 C11 1.287(2) . ?
N1 C12 1.425(2) . ?
C24 C15 1.487(2) . ?
C24 C29 1.387(3) . ?
C24 C25 1.393(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.448(2) . ?
C17 C16 1.390(2) . ?
C17 C12 1.405(3) . ?
C17 C18 1.518(3) . ?
C15 C16 1.390(3) . ?
C15 C14 1.395(3) . ?
C27 C28 1.403(3) . ?
C27 C26 1.396(3) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C11 C1 1.448(2) . ?
C47 C38 1.442(3) . ?
C47 C42 1.422(3) . ?
C47 C46 1.409(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.388(3) . ?
C12 C13 1.403(3) . ?
C38 C39 1.396(3) . ?
C28 C30 1.513(3) . ?
C1 C10 1.439(3) . ?
C1 C2 1.400(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(3) . ?
C10 C9 1.415(3) . ?
C10 C5 1.416(3) . ?
C39 C40 1.409(3) . ?
C26 C25 1.395(3) . ?
C26 C33 1.521(3) . ?
C25 H25 0.9500 . ?
C13 C21 1.528(3) . ?
C42 C41 1.414(3) . ?
C42 C43 1.408(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.368(3) . ?
C2 C3 1.412(3) . ?
C18 H18 1.0000 . ?
C18 C20 1.521(3) . ?
C18 C19 1.523(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.371(3) . ?
C5 C6 1.412(3) . ?
C5 C4 1.420(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.354(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.357(3) . ?
C40 H40 0.9500 . ?
C21 H21 1.0000 . ?
C21 C23 1.532(3) . ?
C21 C22 1.529(3) . ?
C6 H6 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.359(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.352(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(3) . ?
C45 H45 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30 1.0000 . ?
C30 C32 1.519(3) . ?
C30 C31 1.517(4) . ?
C33 H33 1.0000 . ?
C33 C34 1.536(4) . ?
C33 C35B 1.424(6) . ?
C33 C35A 1.658(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
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
O2 C39 C40 C41 176.6(2) . . . . ?
O1 C2 C3 C4 -175.8(2) . . . . ?
N2 C37 C38 C47 172.96(18) . . . . ?
N2 C37 C38 C39 -7.5(3) . . . . ?
N2 C27 C28 C29 -176.61(16) . . . . ?
N2 C27 C28 C30 5.1(3) . . . . ?
N2 C27 C26 C25 176.88(17) . . . . ?
N2 C27 C26 C33 -2.7(3) . . . . ?
N1 C11 C1 C10 -179.22(18) . . . . ?
N1 C11 C1 C2 -2.4(3) . . . . ?
N1 C12 C13 C14 174.32(16) . . . . ?
N1 C12 C13 C21 -5.4(3) . . . . ?
C24 C15 C16 C17 179.71(17) . . . . ?
C24 C15 C14 C13 -179.92(17) . . . . ?
C24 C29 C28 C27 0.4(3) . . . . ?
C24 C29 C28 C30 178.70(19) . . . . ?
C37 N2 C27 C28 -103.2(2) . . . . ?
C37 N2 C27 C26 83.0(2) . . . . ?
C37 C38 C39 O2 4.7(3) . . . . ?
C37 C38 C39 C40 -174.89(19) . . . . ?
C17 C12 C13 C14 1.1(3) . . . . ?
C17 C12 C13 C21 -178.66(18) . . . . ?
C15 C24 C29 C28 -177.49(17) . . . . ?
C15 C24 C25 C26 177.87(18) . . . . ?
C15 C14 C13 C12 -0.4(3) . . . . ?
C15 C14 C13 C21 179.35(18) . . . . ?
C27 N2 C37 C38 178.43(17) . . . . ?
C27 C28 C30 C32 -134.9(2) . . . . ?
C27 C28 C30 C31 101.0(2) . . . . ?
C27 C26 C25 C24 -1.2(3) . . . . ?
C27 C26 C33 C34 -95.0(2) . . . . ?
C27 C26 C33 C35B 151.1(3) . . . . ?
C27 C26 C33 C35A 128.2(3) . . . . ?
C16 C17 C12 N1 -174.66(15) . . . . ?
C16 C17 C12 C13 -1.3(3) . . . . ?
C16 C17 C18 C20 40.7(2) . . . . ?
C16 C17 C18 C19 -82.9(2) . . . . ?
C16 C15 C14 C13 0.0(3) . . . . ?
C11 N1 C12 C17 -99.7(2) . . . . ?
C11 N1 C12 C13 86.9(2) . . . . ?
C11 C1 C10 C9 -5.7(3) . . . . ?
C11 C1 C10 C5 174.07(18) . . . . ?
C11 C1 C2 O1 1.3(3) . . . . ?
C11 C1 C2 C3 -177.4(2) . . . . ?
C47 C38 C39 O2 -175.69(18) . . . . ?
C47 C38 C39 C40 4.7(3) . . . . ?
C47 C42 C41 C40 3.3(3) . . . . ?
C47 C42 C43 C44 0.2(3) . . . . ?
C47 C46 C45 C44 0.5(4) . . . . ?
C29 C24 C15 C16 34.7(2) . . . . ?
C29 C24 C15 C14 -145.41(18) . . . . ?
C29 C24 C25 C26 -1.1(3) . . . . ?
C29 C28 C30 C32 46.8(3) . . . . ?
C29 C28 C30 C31 -77.2(3) . . . . ?
C12 N1 C11 C1 -178.60(17) . . . . ?
C12 C17 C16 C15 0.8(3) . . . . ?
C12 C17 C18 C20 -141.64(19) . . . . ?
C12 C17 C18 C19 94.7(2) . . . . ?
C12 C13 C21 C23 -77.1(2) . . . . ?
C12 C13 C21 C22 52.4(3) . . . . ?
C38 C47 C42 C41 -2.2(3) . . . . ?
C38 C47 C42 C43 178.37(19) . . . . ?
C38 C47 C46 C45 -178.6(2) . . . . ?
C38 C39 C40 C41 -3.7(3) . . . . ?
C28 C27 C26 C25 3.3(3) . . . . ?
C28 C27 C26 C33 -176.33(19) . . . . ?
C1 C10 C9 C8 177.7(2) . . . . ?
C1 C10 C5 C6 -177.1(2) . . . . ?
C1 C10 C5 C4 3.7(3) . . . . ?
C1 C2 C3 C4 3.0(4) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C14 C13 C21 C23 103.2(2) . . . . ?
C14 C13 C21 C22 -127.4(2) . . . . ?
C10 C1 C2 O1 178.22(19) . . . . ?
C10 C1 C2 C3 -0.5(3) . . . . ?
C10 C9 C8 C7 0.0(3) . . . . ?
C10 C5 C6 C7 -1.2(4) . . . . ?
C10 C5 C4 C3 -1.3(4) . . . . ?
C26 C27 C28 C29 -2.9(3) . . . . ?
C26 C27 C28 C30 178.84(19) . . . . ?
C25 C24 C15 C16 -144.27(18) . . . . ?
C25 C24 C15 C14 35.6(3) . . . . ?
C25 C24 C29 C28 1.5(3) . . . . ?
C25 C26 C33 C34 85.4(3) . . . . ?
C25 C26 C33 C35B -28.5(4) . . . . ?
C25 C26 C33 C35A -51.4(3) . . . . ?
C42 C47 C38 C37 177.93(18) . . . . ?
C42 C47 C38 C39 -1.6(3) . . . . ?
C42 C47 C46 C45 -0.5(3) . . . . ?
C42 C41 C40 C39 -0.3(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C9 C10 C5 C6 2.7(3) . . . . ?
C9 C10 C5 C4 -176.5(2) . . . . ?
C9 C8 C7 C6 1.7(4) . . . . ?
C2 C1 C10 C9 177.4(2) . . . . ?
C2 C1 C10 C5 -2.8(3) . . . . ?
C18 C17 C16 C15 178.58(17) . . . . ?
C18 C17 C12 N1 7.6(3) . . . . ?
C18 C17 C12 C13 -179.03(17) . . . . ?
C46 C47 C38 C37 -4.0(3) . . . . ?
C46 C47 C38 C39 176.5(2) . . . . ?
C46 C47 C42 C41 179.5(2) . . . . ?
C46 C47 C42 C43 0.1(3) . . . . ?
C5 C10 C9 C8 -2.2(3) . . . . ?
C5 C4 C3 C2 -2.1(4) . . . . ?
C41 C42 C43 C44 -179.2(2) . . . . ?
C8 C7 C6 C5 -1.0(4) . . . . ?
C6 C5 C4 C3 179.5(3) . . . . ?
C43 C42 C41 C40 -177.3(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
C33 C26 C25 C24 178.4(2) . . . . ?
