#------------------------------------------------------------------------------
#$Date: 2019-07-18 11:10:06 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233195.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_7233195
loop_
_publ_author_name
'Tomohiro Hirade'
'Yumi Okui'
'Mina Han'
_publ_section_title
;
 A design strategy for stable light-sensitive palladium complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2672
_journal_page_last               2679
_journal_paper_doi               10.1039/C3TC00779K
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C30 H38 N2 O2 '
_chemical_formula_sum            'C30 H38 N2 O2'
_chemical_formula_weight         458.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.151(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.682(5)
_cell_length_b                   27.931(19)
_cell_length_c                   12.387(9)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2637(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22903
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5687
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3781
_reflns_number_gt                3906
_reflns_number_total             5687
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_formula_sum        'C30 H38 N2 O2 '
_cod_database_code               7233195
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2537(3) 0.07859(9) 1.32889(19) 0.0532(6) Uani 1.00 1 d . . .
O2 O 0.3604(3) 0.22084(8) 0.17205(18) 0.0486(6) Uani 1.00 1 d . . .
N1 N -0.0275(3) 0.14697(9) 0.9460(2) 0.0462(6) Uani 1.00 1 d . . .
N2 N -0.0425(3) 0.11918(9) 0.8669(2) 0.0470(6) Uani 1.00 1 d . . .
C1 C -0.0932(4) 0.12842(11) 1.0412(2) 0.0448(7) Uani 1.00 1 d . . .
C2 C -0.1871(4) 0.08554(11) 1.0450(2) 0.0470(7) Uani 1.00 1 d . . .
C3 C -0.2398(4) 0.07045(12) 1.1418(2) 0.0488(8) Uani 1.00 1 d . . .
C4 C -0.1985(4) 0.09722(11) 1.2370(2) 0.0435(7) Uani 1.00 1 d . . .
C5 C -0.1045(4) 0.13981(11) 1.2336(2) 0.0464(7) Uani 1.00 1 d . . .
C6 C -0.0543(4) 0.15543(11) 1.1349(2) 0.0461(7) Uani 1.00 1 d . . .
C7 C -0.2069(5) 0.10410(13) 1.4293(2) 0.0574(9) Uani 1.00 1 d . . .
C8 C -0.2784(6) 0.07781(16) 1.5188(3) 0.0702(11) Uani 1.00 1 d . . .
C9 C -0.1984(7) 0.0318(2) 1.5501(4) 0.0908(15) Uani 1.00 1 d . . .
C10 C -0.2756(10) 0.0157(2) 1.6649(5) 0.123(2) Uiso 1.00 1 d . . .
C11 C -0.1887(11) -0.0252(2) 1.7092(6) 0.127(2) Uiso 1.00 1 d . . .
C12 C -0.2594(7) -0.0376(2) 1.8194(4) 0.0948(15) Uani 1.00 1 d . . .
C13 C 0.0247(4) 0.13791(11) 0.7719(2) 0.0451(7) Uani 1.00 1 d . . .
C14 C -0.0446(4) 0.17941(10) 0.7171(2) 0.0415(7) Uani 1.00 1 d . . .
C15 C 0.0223(4) 0.19269(10) 0.6226(2) 0.0424(7) Uani 1.00 1 d . . .
C16 C 0.1565(3) 0.16740(10) 0.5800(2) 0.0397(6) Uani 1.00 1 d . . .
C17 C 0.2201(3) 0.12635(10) 0.6372(2) 0.0429(7) Uani 1.00 1 d . . .
C18 C 0.1557(4) 0.11076(11) 0.7313(2) 0.0438(7) Uani 1.00 1 d . . .
C19 C -0.1985(4) 0.20658(11) 0.7529(2) 0.0476(7) Uani 1.00 1 d . . .
C20 C -0.3724(4) 0.18207(12) 0.7186(3) 0.0533(8) Uani 1.00 1 d . . .
C21 C 0.2268(4) 0.06549(11) 0.7892(2) 0.0500(8) Uani 1.00 1 d . . .
C22 C 0.3700(5) 0.07579(14) 0.8837(3) 0.0667(10) Uani 1.00 1 d . . .
C23 C 0.2203(3) 0.18220(10) 0.4763(2) 0.0402(7) Uani 1.00 1 d . . .
C24 C 0.1853(4) 0.22751(11) 0.4301(2) 0.0438(7) Uani 1.00 1 d . . .
C25 C 0.2355(4) 0.23999(11) 0.3294(2) 0.0450(7) Uani 1.00 1 d . . .
C26 C 0.3239(4) 0.20669(11) 0.2721(2) 0.0424(7) Uani 1.00 1 d . . .
C27 C 0.3660(4) 0.16202(11) 0.3174(2) 0.0469(7) Uani 1.00 1 d . . .
C28 C 0.3129(4) 0.15046(11) 0.4179(2) 0.0458(7) Uani 1.00 1 d . . .
C29 C 0.4379(5) 0.18661(12) 0.1052(2) 0.0528(8) Uani 1.00 1 d . . .
C30 C 0.4474(7) 0.20967(14) -0.0032(3) 0.0724(12) Uani 1.00 1 d . . .
H1 H -0.2143 0.0669 0.9810 0.056 Uiso 1.00 1 c R . .
H2 H -0.3048 0.0416 1.1438 0.059 Uiso 1.00 1 c R . .
H3 H -0.0749 0.1581 1.2980 0.056 Uiso 1.00 1 c R . .
H4 H 0.0072 0.1848 1.1320 0.055 Uiso 1.00 1 c R . .
H5 H -0.2558 0.1369 1.4232 0.069 Uiso 1.00 1 c R . .
H6 H -0.0776 0.1065 1.4451 0.069 Uiso 1.00 1 c R . .
H7 H -0.2667 0.0987 1.5839 0.084 Uiso 1.00 1 c R . .
H8 H -0.4054 0.0726 1.4968 0.084 Uiso 1.00 1 c R . .
H9 H -0.0691 0.0347 1.5622 0.109 Uiso 1.00 1 c R . .
H10 H -0.2304 0.0077 1.4924 0.109 Uiso 1.00 1 c R . .
H11 H -0.2589 0.0422 1.7181 0.147 Uiso 1.00 1 c R . .
H12 H -0.4029 0.0090 1.6496 0.147 Uiso 1.00 1 c R . .
H13 H -0.0608 -0.0192 1.7221 0.152 Uiso 1.00 1 c R . .
H14 H -0.2100 -0.0524 1.6580 0.152 Uiso 1.00 1 c R . .
H15 H -0.2016 -0.0171 1.8773 0.114 Uiso 1.00 1 c R . .
H16 H -0.2344 -0.0712 1.8377 0.114 Uiso 1.00 1 c R . .
H17 H -0.3864 -0.0322 1.8120 0.114 Uiso 1.00 1 c R . .
H18 H -0.0250 0.2202 0.5846 0.051 Uiso 1.00 1 c R . .
H19 H 0.3109 0.1085 0.6105 0.051 Uiso 1.00 1 c R . .
H20 H -0.2018 0.2392 0.7213 0.057 Uiso 1.00 1 c R . .
H21 H -0.1812 0.2098 0.8331 0.057 Uiso 1.00 1 c R . .
H22 H -0.4214 0.1936 0.6464 0.064 Uiso 1.00 1 c R . .
H23 H -0.4539 0.1894 0.7712 0.064 Uiso 1.00 1 c R . .
H24 H -0.3544 0.1474 0.7160 0.064 Uiso 1.00 1 c R . .
H25 H 0.2751 0.0443 0.7362 0.060 Uiso 1.00 1 c R . .
H26 H 0.1291 0.0483 0.8173 0.060 Uiso 1.00 1 c R . .
H27 H 0.4849 0.0756 0.8570 0.080 Uiso 1.00 1 c R . .
H28 H 0.3674 0.0511 0.9397 0.080 Uiso 1.00 1 c R . .
H29 H 0.3495 0.1073 0.9147 0.080 Uiso 1.00 1 c R . .
H30 H 0.1254 0.2504 0.4686 0.053 Uiso 1.00 1 c R . .
H31 H 0.2098 0.2710 0.3000 0.054 Uiso 1.00 1 c R . .
H32 H 0.4303 0.1396 0.2804 0.056 Uiso 1.00 1 c R . .
H33 H 0.3409 0.1197 0.4478 0.055 Uiso 1.00 1 c R . .
H34 H 0.3654 0.1573 0.0964 0.063 Uiso 1.00 1 c R . .
H35 H 0.5569 0.1777 0.1394 0.063 Uiso 1.00 1 c R . .
H36 H 0.3395 0.2028 -0.0518 0.087 Uiso 1.00 1 c R . .
H37 H 0.5484 0.1969 -0.0351 0.087 Uiso 1.00 1 c R . .
H38 H 0.4603 0.2444 0.0062 0.087 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C4 O1 C7 117.5(2) yes . . .
C26 O2 C29 118.5(2) yes . . .
N2 N1 C1 114.4(2) yes . . .
N1 N2 C13 114.2(2) yes . . .
N1 C1 C2 124.8(2) yes . . .
N1 C1 C6 115.5(2) yes . . .
C2 C1 C6 119.7(3) yes . . .
C1 C2 C3 119.9(3) yes . . .
C2 C3 C4 120.6(3) yes . . .
O1 C4 C3 115.9(2) yes . . .
O1 C4 C5 124.5(2) yes . . .
C3 C4 C5 119.6(3) yes . . .
C4 C5 C6 119.6(2) yes . . .
C1 C6 C5 120.6(2) yes . . .
O1 C7 C8 108.8(3) yes . . .
C7 C8 C9 116.7(4) yes . . .
C8 C9 C10 106.4(4) yes . . .
C9 C10 C11 110.6(6) yes . . .
C10 C11 C12 108.7(6) yes . . .
N2 C13 C14 122.5(2) yes . . .
N2 C13 C18 116.3(2) yes . . .
C14 C13 C18 121.0(3) yes . . .
C13 C14 C15 117.9(2) yes . . .
C13 C14 C19 122.0(2) yes . . .
C15 C14 C19 119.8(2) yes . . .
C14 C15 C16 123.2(2) yes . . .
C15 C16 C17 116.6(2) yes . . .
C15 C16 C23 121.3(2) yes . . .
C17 C16 C23 122.1(2) yes . . .
C16 C17 C18 122.7(2) yes . . .
C13 C18 C17 118.5(2) yes . . .
C13 C18 C21 120.8(2) yes . . .
C17 C18 C21 120.7(2) yes . . .
C14 C19 C20 112.6(2) yes . . .
C18 C21 C22 112.7(2) yes . . .
C16 C23 C24 122.4(2) yes . . .
C16 C23 C28 121.0(2) yes . . .
C24 C23 C28 116.6(2) yes . . .
C23 C24 C25 122.0(2) yes . . .
C24 C25 C26 119.6(2) yes . . .
O2 C26 C25 116.0(2) yes . . .
O2 C26 C27 124.3(2) yes . . .
C25 C26 C27 119.7(3) yes . . .
C26 C27 C28 119.3(3) yes . . .
C23 C28 C27 122.7(2) yes . . .
O2 C29 C30 107.4(2) yes . . .
C1 C2 H1 120.0 no . . .
C3 C2 H1 120.0 no . . .
C2 C3 H2 119.7 no . . .
C4 C3 H2 119.7 no . . .
C4 C5 H3 120.2 no . . .
C6 C5 H3 120.2 no . . .
C1 C6 H4 119.7 no . . .
C5 C6 H4 119.7 no . . .
O1 C7 H5 109.9 no . . .
O1 C7 H6 109.9 no . . .
C8 C7 H5 109.9 no . . .
C8 C7 H6 109.9 no . . .
H5 C7 H6 108.3 no . . .
C7 C8 H7 108.1 no . . .
C7 C8 H8 108.1 no . . .
C9 C8 H7 108.1 no . . .
C9 C8 H8 108.1 no . . .
H7 C8 H8 107.3 no . . .
C8 C9 H9 110.5 no . . .
C8 C9 H10 110.5 no . . .
C10 C9 H9 110.4 no . . .
C10 C9 H10 110.4 no . . .
H9 C9 H10 108.6 no . . .
C9 C10 H11 109.5 no . . .
C9 C10 H12 109.5 no . . .
C11 C10 H11 109.5 no . . .
C11 C10 H12 109.5 no . . .
H11 C10 H12 108.1 no . . .
C10 C11 H13 109.9 no . . .
C10 C11 H14 109.9 no . . .
C12 C11 H13 109.9 no . . .
C12 C11 H14 109.9 no . . .
H13 C11 H14 108.3 no . . .
C11 C12 H15 109.5 no . . .
C11 C12 H16 109.5 no . . .
C11 C12 H17 109.5 no . . .
H15 C12 H16 109.5 no . . .
H15 C12 H17 109.5 no . . .
H16 C12 H17 109.5 no . . .
C14 C15 H18 118.4 no . . .
C16 C15 H18 118.4 no . . .
C16 C17 H19 118.6 no . . .
C18 C17 H19 118.6 no . . .
C14 C19 H20 109.1 no . . .
C14 C19 H21 109.1 no . . .
C20 C19 H20 109.1 no . . .
C20 C19 H21 109.1 no . . .
H20 C19 H21 107.8 no . . .
C19 C20 H22 109.5 no . . .
C19 C20 H23 109.5 no . . .
C19 C20 H24 109.5 no . . .
H22 C20 H23 109.5 no . . .
H22 C20 H24 109.5 no . . .
H23 C20 H24 109.5 no . . .
C18 C21 H25 109.0 no . . .
C18 C21 H26 109.1 no . . .
C22 C21 H25 109.0 no . . .
C22 C21 H26 109.0 no . . .
H25 C21 H26 107.8 no . . .
C21 C22 H27 109.5 no . . .
C21 C22 H28 109.5 no . . .
C21 C22 H29 109.5 no . . .
H27 C22 H28 109.5 no . . .
H27 C22 H29 109.5 no . . .
H28 C22 H29 109.5 no . . .
C23 C24 H30 119.0 no . . .
C25 C24 H30 119.0 no . . .
C24 C25 H31 120.2 no . . .
C26 C25 H31 120.2 no . . .
C26 C27 H32 120.4 no . . .
C28 C27 H32 120.4 no . . .
C23 C28 H33 118.6 no . . .
C27 C28 H33 118.7 no . . .
O2 C29 H34 110.2 no . . .
O2 C29 H35 110.2 no . . .
C30 C29 H34 110.2 no . . .
C30 C29 H35 110.2 no . . .
H34 C29 H35 108.5 no . . .
C29 C30 H36 109.5 no . . .
C29 C30 H37 109.5 no . . .
C29 C30 H38 109.5 no . . .
H36 C30 H37 109.5 no . . .
H36 C30 H38 109.5 no . . .
H37 C30 H38 109.5 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C4 1.366(4) yes . .
O1 C7 1.440(4) yes . .
O2 C26 1.363(4) yes . .
O2 C29 1.441(4) yes . .
N1 N2 1.244(3) yes . .
N1 C1 1.436(4) yes . .
N2 C13 1.442(4) yes . .
C1 C2 1.402(4) yes . .
C1 C6 1.385(4) yes . .
C2 C3 1.378(4) yes . .
C3 C4 1.400(4) yes . .
C4 C5 1.395(4) yes . .
C5 C6 1.398(5) yes . .
C7 C8 1.491(5) yes . .
C8 C9 1.456(7) yes . .
C9 C10 1.670(9) yes . .
C10 C11 1.399(10) yes . .
C11 C12 1.569(10) yes . .
C13 C14 1.413(4) yes . .
C13 C18 1.402(4) yes . .
C14 C15 1.386(4) yes . .
C14 C19 1.517(4) yes . .
C15 C16 1.406(4) yes . .
C16 C17 1.403(4) yes . .
C16 C23 1.490(4) yes . .
C17 C18 1.392(4) yes . .
C18 C21 1.521(4) yes . .
C19 C20 1.514(4) yes . .
C21 C22 1.531(5) yes . .
C23 C24 1.401(4) yes . .
C23 C28 1.394(4) yes . .
C24 C25 1.395(4) yes . .
C25 C26 1.397(4) yes . .
C26 C27 1.390(4) yes . .
C27 C28 1.396(4) yes . .
C29 C30 1.500(5) yes . .
C2 H1 0.950 no . .
C3 H2 0.950 no . .
C5 H3 0.950 no . .
C6 H4 0.950 no . .
C7 H5 0.990 no . .
C7 H6 0.990 no . .
C8 H7 0.990 no . .
C8 H8 0.990 no . .
C9 H9 0.990 no . .
C9 H10 0.990 no . .
C10 H11 0.990 no . .
C10 H12 0.990 no . .
C11 H13 0.990 no . .
C11 H14 0.990 no . .
C12 H15 0.980 no . .
C12 H16 0.980 no . .
C12 H17 0.980 no . .
C15 H18 0.950 no . .
C17 H19 0.950 no . .
C19 H20 0.990 no . .
C19 H21 0.990 no . .
C20 H22 0.980 no . .
C20 H23 0.980 no . .
C20 H24 0.980 no . .
C21 H25 0.990 no . .
C21 H26 0.990 no . .
C22 H27 0.980 no . .
C22 H28 0.980 no . .
C22 H29 0.980 no . .
C24 H30 0.950 no . .
C25 H31 0.950 no . .
C27 H32 0.950 no . .
C28 H33 0.950 no . .
C29 H34 0.990 no . .
C29 H35 0.990 no . .
C30 H36 0.980 no . .
C30 H37 0.980 no . .
C30 H38 0.980 no . .
