#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:52:08 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716677.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_7716677
loop_
_publ_author_name
'George, Tanner'
'Grant, Tamika'
'Munhoz, Isadora Schumann'
'Do, Thai'
'Masuda, Jason D.'
_publ_section_title
;
 Group 11 complexes of a bulky triazene ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13107
_journal_page_last               13118
_journal_paper_doi               10.1039/d4dt01561d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H26'
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.45
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-17 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.261(5)
_cell_angle_beta                 95.617(5)
_cell_angle_gamma                106.614(5)
_cell_formula_units_Z            4
_cell_length_a                   9.0095(10)
_cell_length_b                   11.7459(14)
_cell_length_c                   18.4967(18)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.25
_cell_volume                     1836.2(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX4 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_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_temperature      150
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64785
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1350 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.7819.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0945
_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)+(0.0237P)²+3.6231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4209
_reflns_number_total             6451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01561d2.cif
_cod_data_source_block           mo_2024_02_26_jdm_tg413a_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716674--7716682.cif.'
_cod_database_code               7716677
_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   0.996
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20),
 C25(H25), C27(H27), C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_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
C1 C -0.2702(5) -0.1617(4) 0.6651(2) 0.0395(10) Uani 1 1 d . . . . .
H1 H -0.227570 -0.213828 0.689350 0.047 Uiso 1 1 calc R U . . .
C2 C -0.3771(4) -0.1133(4) 0.6974(2) 0.0362(9) Uani 1 1 d . . . . .
C3 C -0.4349(5) -0.0351(4) 0.6622(2) 0.0413(10) Uani 1 1 d . . . . .
H3 H -0.505883 0.000530 0.683990 0.050 Uiso 1 1 calc R U . . .
C4 C -0.3906(5) -0.0086(4) 0.5961(2) 0.0432(10) Uani 1 1 d . . . . .
H4 H -0.432553 0.044026 0.572022 0.052 Uiso 1 1 calc R U . . .
C5 C -0.2851(5) -0.0581(4) 0.5645(2) 0.0431(10) Uani 1 1 d . . . . .
H5 H -0.253931 -0.038671 0.519081 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2248(4) -0.1358(4) 0.5987(2) 0.0349(9) Uani 1 1 d . . . . .
C7 C -0.4276(5) -0.1444(4) 0.7683(2) 0.0391(10) Uani 1 1 d . . . . .
C8 C -0.3597(5) -0.0642(4) 0.8351(2) 0.0477(11) Uani 1 1 d . . . . .
C9 C -0.4150(6) -0.0935(5) 0.8995(2) 0.0553(13) Uani 1 1 d . . . . .
H9 H -0.370738 -0.038917 0.944634 0.066 Uiso 1 1 calc R U . . .
C10 C -0.5311(6) -0.1980(5) 0.9006(2) 0.0524(12) Uani 1 1 d . . . . .
C11 C -0.5932(5) -0.2777(4) 0.8343(2) 0.0493(11) Uani 1 1 d . . . . .
H11 H -0.672430 -0.351318 0.833988 0.059 Uiso 1 1 calc R U . . .
C12 C -0.5416(5) -0.2516(4) 0.7685(2) 0.0423(10) Uani 1 1 d . . . . .
C13 C -0.2323(6) 0.0507(5) 0.8371(3) 0.0657(14) Uani 1 1 d . . . . .
H13A H -0.143622 0.032314 0.816808 0.098 Uiso 1 1 calc R U . . .
H13B H -0.198256 0.093403 0.888269 0.098 Uiso 1 1 calc R U . . .
H13C H -0.271556 0.101709 0.807539 0.098 Uiso 1 1 calc R U . . .
C14 C -0.5940(7) -0.2251(5) 0.9704(3) 0.0722(16) Uani 1 1 d . . . . .
H14A H -0.691971 -0.204806 0.971926 0.108 Uiso 1 1 calc R U . . .
H14B H -0.517330 -0.177037 1.013023 0.108 Uiso 1 1 calc R U . . .
H14C H -0.613740 -0.311182 0.971797 0.108 Uiso 1 1 calc R U . . .
C15 C -0.6135(5) -0.3407(4) 0.6980(2) 0.0530(12) Uani 1 1 d . . . . .
H15A H -0.672813 -0.305006 0.665460 0.080 Uiso 1 1 calc R U . . .
H15B H -0.683895 -0.414300 0.709403 0.080 Uiso 1 1 calc R U . . .
H15C H -0.530465 -0.360582 0.673204 0.080 Uiso 1 1 calc R U . . .
C16 C -0.1078(4) -0.1877(4) 0.5661(2) 0.0365(9) Uani 1 1 d . . . . .
C17 C 0.0484(5) -0.1191(4) 0.5772(2) 0.0410(10) Uani 1 1 d . . . . .
C18 C 0.1575(5) -0.1691(4) 0.5488(2) 0.0426(10) Uani 1 1 d . . . . .
H18 H 0.264951 -0.122809 0.557700 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1129(5) -0.2850(4) 0.5078(2) 0.0394(10) Uani 1 1 d . . . . .
C20 C -0.0423(5) -0.3502(4) 0.4964(2) 0.0404(10) Uani 1 1 d . . . . .
H20 H -0.074199 -0.429156 0.467521 0.048 Uiso 1 1 calc R U . . .
C21 C -0.1550(4) -0.3052(4) 0.5254(2) 0.0374(9) Uani 1 1 d . . . . .
C22 C 0.1011(5) 0.0093(4) 0.6180(3) 0.0559(13) Uani 1 1 d . . . . .
H22A H 0.060280 0.059654 0.588561 0.084 Uiso 1 1 calc R U . . .
H22B H 0.215737 0.039271 0.626591 0.084 Uiso 1 1 calc R U . . .
H22C H 0.061464 0.012524 0.665544 0.084 Uiso 1 1 calc R U . . .
C23 C 0.2349(5) -0.3336(4) 0.4766(2) 0.0522(12) Uani 1 1 d . . . . .
H23A H 0.309369 -0.339641 0.517148 0.078 Uiso 1 1 calc R U . . .
H23B H 0.290694 -0.279182 0.445942 0.078 Uiso 1 1 calc R U . . .
H23C H 0.184273 -0.413864 0.446482 0.078 Uiso 1 1 calc R U . . .
C24 C -0.3229(5) -0.3814(4) 0.5136(3) 0.0502(11) Uani 1 1 d . . . . .
H24A H -0.345195 -0.419750 0.556653 0.075 Uiso 1 1 calc R U . . .
H24B H -0.342683 -0.443803 0.469464 0.075 Uiso 1 1 calc R U . . .
H24C H -0.390656 -0.330497 0.506943 0.075 Uiso 1 1 calc R U . . .
C25 C -0.3086(5) -0.4614(4) 0.8205(2) 0.0397(10) Uani 1 1 d . . . . .
H25 H -0.352407 -0.412571 0.793731 0.048 Uiso 1 1 calc R U . . .
C26 C -0.1508(5) -0.4163(4) 0.8517(2) 0.0390(10) Uani 1 1 d . . . . .
C27 C -0.0919(5) -0.4914(4) 0.8908(2) 0.0436(11) Uani 1 1 d . . . . .
H27 H 0.014789 -0.464403 0.912855 0.052 Uiso 1 1 calc R U . . .
C28 C -0.1838(5) -0.6024(4) 0.8981(2) 0.0456(11) Uani 1 1 d . . . . .
H28 H -0.141069 -0.650801 0.925743 0.055 Uiso 1 1 calc R U . . .
C29 C -0.3389(5) -0.6450(4) 0.8656(2) 0.0423(10) Uani 1 1 d . . . . .
H29 H -0.401699 -0.723348 0.869719 0.051 Uiso 1 1 calc R U . . .
C30 C -0.4025(5) -0.5727(4) 0.8269(2) 0.0364(9) Uani 1 1 d . . . . .
C31 C -0.0494(5) -0.2971(4) 0.8439(2) 0.0415(10) Uani 1 1 d . . . . .
C32 C -0.0107(5) -0.2004(4) 0.9037(2) 0.0480(11) Uani 1 1 d . . . . .
C33 C 0.0897(6) -0.0910(4) 0.8962(3) 0.0573(13) Uani 1 1 d . . . . .
H33 H 0.116389 -0.026021 0.937004 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1536(5) -0.0708(4) 0.8327(3) 0.0557(12) Uani 1 1 d . . . . .
C35 C 0.1104(5) -0.1666(4) 0.7739(3) 0.0495(11) Uani 1 1 d . . . . .
H35 H 0.150313 -0.155053 0.728901 0.059 Uiso 1 1 calc R U . . .
C36 C 0.0108(5) -0.2787(4) 0.7785(2) 0.0443(10) Uani 1 1 d . . . . .
C37 C -0.0798(6) -0.2155(5) 0.9735(3) 0.0629(14) Uani 1 1 d . . . . .
H37A H -0.033805 -0.141555 1.010371 0.094 Uiso 1 1 calc R U . . .
H37B H -0.057457 -0.283547 0.992413 0.094 Uiso 1 1 calc R U . . .
H37C H -0.193372 -0.231328 0.963295 0.094 Uiso 1 1 calc R U . . .
C38 C 0.2657(6) 0.0487(5) 0.8278(3) 0.0753(16) Uani 1 1 d . . . . .
H38A H 0.369346 0.039575 0.823277 0.113 Uiso 1 1 calc R U . . .
H38B H 0.272545 0.107073 0.872486 0.113 Uiso 1 1 calc R U . . .
H38C H 0.228546 0.077558 0.784463 0.113 Uiso 1 1 calc R U . . .
C39 C -0.0293(5) -0.3808(4) 0.7134(2) 0.0515(12) Uani 1 1 d . . . . .
H39A H 0.009986 -0.445759 0.726891 0.077 Uiso 1 1 calc R U . . .
H39B H 0.019280 -0.351465 0.671777 0.077 Uiso 1 1 calc R U . . .
H39C H -0.143204 -0.411707 0.699341 0.077 Uiso 1 1 calc R U . . .
C40 C -0.5700(4) -0.6164(4) 0.7933(2) 0.0357(9) Uani 1 1 d . . . . .
C41 C -0.6868(5) -0.6144(4) 0.8370(2) 0.0407(10) Uani 1 1 d . . . . .
C42 C -0.8415(5) -0.6530(4) 0.8053(2) 0.0421(10) Uani 1 1 d . . . . .
H42 H -0.920106 -0.652758 0.835971 0.051 Uiso 1 1 calc R U . . .
C43 C -0.8859(5) -0.6924(4) 0.7297(2) 0.0411(10) Uani 1 1 d . . . . .
C44 C -0.7691(5) -0.6935(4) 0.6871(2) 0.0418(10) Uani 1 1 d . . . . .
H44 H -0.796971 -0.719804 0.635214 0.050 Uiso 1 1 calc R U . . .
C45 C -0.6130(5) -0.6578(4) 0.7171(2) 0.0401(10) Uani 1 1 d . . . . .
C46 C -0.6448(5) -0.5710(5) 0.9192(2) 0.0562(13) Uani 1 1 d . . . . .
H46A H -0.612622 -0.632098 0.942151 0.084 Uiso 1 1 calc R U . . .
H46B H -0.735931 -0.557546 0.939646 0.084 Uiso 1 1 calc R U . . .
H46C H -0.558375 -0.495267 0.929340 0.084 Uiso 1 1 calc R U . . .
C47 C -1.0552(5) -0.7344(5) 0.6963(3) 0.0559(12) Uani 1 1 d . . . . .
H47A H -1.064162 -0.722184 0.644916 0.084 Uiso 1 1 calc R U . . .
H47B H -1.112111 -0.688003 0.724361 0.084 Uiso 1 1 calc R U . . .
H47C H -1.099869 -0.820378 0.697727 0.084 Uiso 1 1 calc R U . . .
C48 C -0.4899(5) -0.6653(5) 0.6682(2) 0.0552(13) Uani 1 1 d . . . . .
H48A H -0.430615 -0.583775 0.662528 0.083 Uiso 1 1 calc R U . . .
H48B H -0.540747 -0.713129 0.619568 0.083 Uiso 1 1 calc R U . . .
H48C H -0.418511 -0.703888 0.690664 0.083 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.5(4) . . ?
C1 C2 C7 120.8(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C7 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C16 120.2(4) . . ?
C5 C6 C16 120.9(3) . . ?
C8 C7 C2 120.0(4) . . ?
C12 C7 C2 120.1(4) . . ?
C12 C7 C8 119.9(4) . . ?
C7 C8 C13 121.2(4) . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 C13 120.4(4) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(4) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 C14 121.6(5) . . ?
C11 C10 C14 120.3(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 C15 121.0(4) . . ?
C11 C12 C15 119.2(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 119.5(4) . . ?
C17 C16 C21 120.1(4) . . ?
C21 C16 C6 120.3(3) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 C22 121.1(4) . . ?
C18 C17 C22 119.6(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C23 119.4(4) . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C23 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(4) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C24 121.0(4) . . ?
C20 C21 C16 118.5(4) . . ?
C20 C21 C24 120.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 118.6 . . ?
C30 C25 H25 118.6 . . ?
C30 C25 C26 122.8(4) . . ?
C25 C26 C27 116.4(4) . . ?
C25 C26 C31 122.7(4) . . ?
C27 C26 C31 120.9(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 118.9(4) . . ?
C25 C30 C40 121.0(4) . . ?
C29 C30 C40 120.1(4) . . ?
C32 C31 C26 119.5(4) . . ?
C36 C31 C26 121.3(4) . . ?
C36 C31 C32 119.2(4) . . ?
C31 C32 C37 120.6(4) . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 C37 120.9(4) . . ?
C32 C33 H33 118.3 . . ?
C32 C33 C34 123.5(4) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 116.9(4) . . ?
C33 C34 C38 121.6(5) . . ?
C35 C34 C38 121.6(5) . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.1(4) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C39 120.3(4) . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 C39 120.0(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C30 120.4(3) . . ?
C41 C40 C45 118.8(4) . . ?
C45 C40 C30 120.8(3) . . ?
C40 C41 C46 120.2(4) . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 C46 119.7(4) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C47 120.9(4) . . ?
C44 C43 C42 117.5(4) . . ?
C44 C43 C47 121.5(4) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.3(4) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C48 120.4(4) . . ?
C44 C45 C40 119.5(4) . . ?
C44 C45 C48 120.1(4) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C1 H1 0.9500 . ?
C1 C2 1.391(5) . ?
C1 C6 1.379(5) . ?
C2 C3 1.385(6) . ?
C2 C7 1.490(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 C16 1.495(5) . ?
C7 C8 1.406(6) . ?
C7 C12 1.380(6) . ?
C8 C9 1.386(6) . ?
C8 C13 1.493(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 C11 1.389(6) . ?
C10 C14 1.499(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 C15 1.506(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.385(5) . ?
C16 C21 1.398(6) . ?
C17 C18 1.388(6) . ?
C17 C22 1.504(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(6) . ?
C19 C20 1.367(6) . ?
C19 C23 1.502(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 C24 1.497(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.398(5) . ?
C25 C30 1.368(6) . ?
C26 C27 1.400(6) . ?
C26 C31 1.473(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C30 C40 1.486(5) . ?
C31 C32 1.405(6) . ?
C31 C36 1.392(6) . ?
C32 C33 1.378(7) . ?
C32 C37 1.498(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(7) . ?
C34 C35 1.384(6) . ?
C34 C38 1.496(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C36 C39 1.507(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.392(5) . ?
C40 C45 1.400(5) . ?
C41 C42 1.376(6) . ?
C41 C46 1.506(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(6) . ?
C43 C44 1.376(5) . ?
C43 C47 1.500(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C45 C48 1.513(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C1 C2 C3 C4 1.6(6) . . . . ?
C1 C2 C7 C8 99.6(5) . . . . ?
C1 C2 C7 C12 -80.7(5) . . . . ?
C1 C6 C16 C17 -96.9(5) . . . . ?
C1 C6 C16 C21 82.3(5) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C1 C6 C16 179.0(4) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C2 C7 C8 C9 176.9(4) . . . . ?
C2 C7 C8 C13 -2.4(6) . . . . ?
C2 C7 C12 C11 -177.1(4) . . . . ?
C2 C7 C12 C15 1.9(6) . . . . ?
C3 C2 C7 C8 -80.1(5) . . . . ?
C3 C2 C7 C12 99.5(5) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C4 C5 C6 C16 -178.5(4) . . . . ?
C5 C6 C16 C17 80.9(5) . . . . ?
C5 C6 C16 C21 -99.9(5) . . . . ?
C6 C1 C2 C3 -1.6(6) . . . . ?
C6 C1 C2 C7 178.6(4) . . . . ?
C6 C16 C17 C18 178.0(4) . . . . ?
C6 C16 C17 C22 -3.4(6) . . . . ?
C6 C16 C21 C20 -179.6(4) . . . . ?
C6 C16 C21 C24 0.0(6) . . . . ?
C7 C2 C3 C4 -178.6(4) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C8 C7 C12 C11 2.6(6) . . . . ?
C8 C7 C12 C15 -178.5(4) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C8 C9 C10 C14 -177.2(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C10 C11 C12 C15 -179.6(4) . . . . ?
C12 C7 C8 C9 -2.8(6) . . . . ?
C12 C7 C8 C13 177.9(4) . . . . ?
C13 C8 C9 C10 -179.7(5) . . . . ?
C14 C10 C11 C12 177.0(4) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C16 C21 C20 -0.4(6) . . . . ?
C17 C16 C21 C24 179.2(4) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C17 C18 C19 C23 178.4(4) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C19 C20 C21 C16 1.7(6) . . . . ?
C19 C20 C21 C24 -177.9(4) . . . . ?
C21 C16 C17 C18 -1.3(6) . . . . ?
C21 C16 C17 C22 177.4(4) . . . . ?
C22 C17 C18 C19 -176.8(4) . . . . ?
C23 C19 C20 C21 179.8(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C25 C26 C31 C32 103.9(5) . . . . ?
C25 C26 C31 C36 -76.9(5) . . . . ?
C25 C30 C40 C41 -102.4(5) . . . . ?
C25 C30 C40 C45 76.1(5) . . . . ?
C26 C25 C30 C29 -0.4(6) . . . . ?
C26 C25 C30 C40 179.5(3) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C26 C31 C32 C33 177.3(4) . . . . ?
C26 C31 C32 C37 -3.9(6) . . . . ?
C26 C31 C36 C35 -177.7(4) . . . . ?
C26 C31 C36 C39 1.0(6) . . . . ?
C27 C26 C31 C32 -76.8(5) . . . . ?
C27 C26 C31 C36 102.4(5) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C28 C29 C30 C25 1.4(6) . . . . ?
C28 C29 C30 C40 -178.5(4) . . . . ?
C29 C30 C40 C41 77.5(5) . . . . ?
C29 C30 C40 C45 -103.9(5) . . . . ?
C30 C25 C26 C27 -0.2(6) . . . . ?
C30 C25 C26 C31 179.1(4) . . . . ?
C30 C40 C41 C42 178.8(4) . . . . ?
C30 C40 C41 C46 -1.8(6) . . . . ?
C30 C40 C45 C44 -177.5(4) . . . . ?
C30 C40 C45 C48 3.5(6) . . . . ?
C31 C26 C27 C28 -179.5(4) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C32 C31 C36 C35 1.5(6) . . . . ?
C32 C31 C36 C39 -179.8(4) . . . . ?
C32 C33 C34 C35 1.1(7) . . . . ?
C32 C33 C34 C38 -178.3(5) . . . . ?
C33 C34 C35 C36 -1.5(7) . . . . ?
C34 C35 C36 C31 0.2(7) . . . . ?
C34 C35 C36 C39 -178.4(4) . . . . ?
C36 C31 C32 C33 -1.9(6) . . . . ?
C36 C31 C32 C37 176.9(4) . . . . ?
C37 C32 C33 C34 -178.2(4) . . . . ?
C38 C34 C35 C36 177.9(4) . . . . ?
C40 C41 C42 C43 -1.4(7) . . . . ?
C41 C40 C45 C44 1.1(6) . . . . ?
C41 C40 C45 C48 -178.0(4) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C41 C42 C43 C47 179.9(4) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C40 -1.4(7) . . . . ?
C43 C44 C45 C48 177.7(4) . . . . ?
C45 C40 C41 C42 0.3(6) . . . . ?
C45 C40 C41 C46 179.7(4) . . . . ?
C46 C41 C42 C43 179.2(4) . . . . ?
C47 C43 C44 C45 -178.5(4) . . . . ?
