#------------------------------------------------------------------------------
#$Date: 2021-12-04 01:58:17 +0200 (Sat, 04 Dec 2021) $
#$Revision: 271070 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/90/7709009.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_7709009
loop_
_publ_author_name
'Wang, Ning'
'Long, Bing-Fan'
'Yin, Xian-Hong'
'Huang, Zhong-jing'
'Mi, Yan'
'Hu, Fei-Long'
'Young, David James'
_publ_section_title
;
 New structurally diverse photoactive cadmium coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03405G
_journal_year                    2021
_chemical_formula_sum            'C47 H38 Cd N3 O5'
_chemical_formula_weight         837.21
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                115.643(5)
_cell_angle_beta                 102.658(5)
_cell_angle_gamma                97.542(4)
_cell_formula_units_Z            2
_cell_length_a                   9.429(3)
_cell_length_b                   15.414(5)
_cell_length_c                   16.217(7)
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.56
_cell_volume                     2003.5(13)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12687
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.596
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0855P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6825
_reflns_number_total             8678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03405g4.cif
_cod_data_source_block           CP2
_cod_database_code               7709009
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O5 O 0.9844(3) 1.02592(17) 0.4115(2) 0.0533(7) Uani 1 1 d . . . . .
O2 O 1.2358(3) 1.76016(17) 0.4097(2) 0.0517(7) Uani 1 1 d . . . . .
O1 O 1.1345(3) 1.74940(19) 0.5153(2) 0.0558(7) Uani 1 1 d . . . . .
C36 C 1.2032(4) 1.7174(2) 0.4550(3) 0.0428(8) Uani 1 1 d . . . . .
C33 C 1.2499(4) 1.6220(2) 0.4365(3) 0.0412(8) Uani 1 1 d . . . . .
C34 C 1.3438(5) 1.5929(3) 0.3818(3) 0.0540(10) Uani 1 1 d . . . . .
H34 H 1.377936 1.632061 0.356203 0.065 Uiso 1 1 calc R U . . .
C32 C 1.2053(5) 1.5645(3) 0.4767(3) 0.0507(9) Uani 1 1 d . . . . .
H32 H 1.146305 1.585165 0.517028 0.061 Uiso 1 1 calc R U . . .
C31 C 1.2470(5) 1.4768(3) 0.4580(3) 0.0560(10) Uani 1 1 d . . . . .
H31 H 1.214792 1.438152 0.484631 0.067 Uiso 1 1 calc R U . . .
C35 C 1.3888(5) 1.5065(3) 0.3641(3) 0.0541(10) Uani 1 1 d . . . . .
H35 H 1.454419 1.488719 0.328041 0.065 Uiso 1 1 calc R U . . .
Cd1 Cd 1.11740(3) 0.88473(2) 0.47646(2) 0.03595(10) Uani 1 1 d . . . . .
N1 N 0.8841(3) 0.7842(2) 0.3600(2) 0.0435(7) Uani 1 1 d . . . . .
N2 N -0.6614(3) -0.0089(2) -0.3942(2) 0.0422(7) Uani 1 1 d . . . . .
C22 C -0.4465(4) 0.1287(3) -0.3308(3) 0.0497(9) Uani 1 1 d . . . . .
H22 H -0.391744 0.176804 -0.339853 0.060 Uiso 1 1 calc R U . . .
C24 C 1.1812(4) 1.1134(2) 0.3853(2) 0.0343(7) Uani 1 1 d . . . . .
C21 C -0.5746(4) 0.0616(3) -0.4018(3) 0.0489(9) Uani 1 1 d . . . . .
H21 H -0.602686 0.065408 -0.458568 0.059 Uiso 1 1 calc R U . . .
O4 O 1.1859(3) 0.96711(17) 0.39893(19) 0.0460(6) Uani 1 1 d . . . . .
C1 C 0.8063(5) 0.7078(3) 0.3622(3) 0.0578(10) Uani 1 1 d . . . . .
H1 H 0.841009 0.697377 0.414565 0.069 Uiso 1 1 calc R U . . .
C18 C -0.3991(4) 0.1250(3) -0.2462(3) 0.0489(9) Uani 1 1 d . . . . .
C23 C 1.1116(4) 1.0298(2) 0.3991(2) 0.0377(7) Uani 1 1 d . . . . .
C8 C 0.2520(5) 0.4435(3) 0.0438(3) 0.0625(11) Uani 1 1 d . . . . .
C3 C 0.6190(4) 0.6544(3) 0.2111(3) 0.0537(10) Uani 1 1 d . . . . .
C11 C -0.0201(4) 0.3235(3) -0.1001(3) 0.0556(10) Uani 1 1 d . . . . .
C2 C 0.6762(5) 0.6427(3) 0.2906(3) 0.0682(13) Uani 1 1 d . . . . .
H2 H 0.626121 0.590215 0.295950 0.082 Uiso 1 1 calc R U . . .
C25 C 1.3341(4) 1.1382(2) 0.3987(3) 0.0417(8) Uani 1 1 d . . . . .
H25 H 1.392419 1.097612 0.409323 0.050 Uiso 1 1 calc R U . . .
C16 C -0.1620(4) 0.2584(3) -0.1736(3) 0.0553(10) Uani 1 1 d . . . . .
H16 H -0.186257 0.264581 -0.229245 0.066 Uiso 1 1 calc R U . . .
C26 C 1.4013(4) 1.2219(3) 0.3966(3) 0.0457(8) Uani 1 1 d . . . . .
H26 H 1.504612 1.239491 0.408072 0.055 Uiso 1 1 calc R U . . .
C20 C -0.6191(4) -0.0121(3) -0.3120(3) 0.0558(10) Uani 1 1 d . . . . .
H20 H -0.678362 -0.059587 -0.304414 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1772(6) 0.3606(4) 0.0455(4) 0.0790(14) Uani 1 1 d . . . . .
C5 C 0.8297(5) 0.7952(3) 0.2825(3) 0.0555(10) Uani 1 1 d . . . . .
H5 H 0.882770 0.847661 0.278426 0.067 Uiso 1 1 calc R U . . .
C27 C 1.3116(4) 1.2795(2) 0.3772(3) 0.0442(8) Uani 1 1 d . . . . .
C7 C 0.3958(5) 0.5079(4) 0.1202(3) 0.0719(13) Uani 1 1 d . . . . .
H7 H 0.430495 0.487769 0.165567 0.086 Uiso 1 1 calc R U . . .
O3 O 1.3880(3) 1.36192(18) 0.3758(2) 0.0622(8) Uani 1 1 d . . . . .
C13 C 0.1922(5) 0.4651(3) -0.0289(3) 0.0620(11) Uani 1 1 d . . . . .
H13 H 0.244511 0.520536 -0.029060 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0563(4) 0.4073(3) -0.1023(3) 0.0520(9) Uani 1 1 d . . . . .
C6 C 0.4800(5) 0.5893(3) 0.1318(3) 0.0660(12) Uani 1 1 d . . . . .
H6 H 0.448880 0.608343 0.084986 0.079 Uiso 1 1 calc R U . . .
C19 C -0.4909(5) 0.0520(3) -0.2373(3) 0.0619(11) Uani 1 1 d . . . . .
H19 H -0.465532 0.046839 -0.181217 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7015(5) 0.7343(3) 0.2093(3) 0.0588(10) Uani 1 1 d . . . . .
H4 H 0.669400 0.746560 0.157807 0.071 Uiso 1 1 calc R U . . .
C28 C 1.1583(4) 1.2522(3) 0.3558(3) 0.0498(9) Uani 1 1 d . . . . .
H28 H 1.098649 1.288098 0.337153 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0438(5) 0.3039(4) -0.0262(3) 0.0725(13) Uani 1 1 d . . . . .
H10 H -0.007330 0.248607 -0.025189 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0938(4) 1.1705(2) 0.3624(3) 0.0443(8) Uani 1 1 d . . . . .
H29 H 0.990542 1.153535 0.351466 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2308(8) 0.3324(5) 0.1233(5) 0.124(3) Uani 1 1 d . . . . .
H15A H 0.232976 0.384623 0.184188 0.186 Uiso 1 1 calc R U . . .
H15B H 0.329960 0.322805 0.126241 0.186 Uiso 1 1 calc R U . . .
H15C H 0.163334 0.271772 0.108965 0.186 Uiso 1 1 calc R U . . .
C17 C -0.2607(5) 0.1910(3) -0.1695(3) 0.0611(11) Uani 1 1 d . . . . .
H17 H -0.239566 0.185665 -0.113323 0.073 Uiso 1 1 calc R U . . .
C14 C -0.0017(6) 0.4349(4) -0.1771(4) 0.0737(13) Uani 1 1 d . . . . .
H14A H 0.067348 0.493263 -0.165994 0.111 Uiso 1 1 calc R U . . .
H14B H -0.097795 0.448285 -0.174896 0.111 Uiso 1 1 calc R U . . .
H14C H -0.012517 0.381016 -0.239119 0.111 Uiso 1 1 calc R U . . .
C30 C 1.3369(4) 1.4472(2) 0.3995(3) 0.0485(9) Uani 1 1 d . . . . .
C45 C 0.0535(10) 0.0224(5) -0.0648(4) 0.108(2) Uani 1 1 d . . . . .
C46 C -0.0936(10) -0.0203(5) -0.0856(4) 0.113(2) Uani 1 1 d . . . . .
H46 H -0.158771 -0.035449 -0.144858 0.135 Uiso 1 1 calc R U . . .
C44 C 0.1534(9) 0.0430(5) 0.0237(4) 0.106(2) Uani 1 1 d . . . . .
C39 C 0.5737(9) 0.1950(7) 0.1594(6) 0.121(2) Uani 1 1 d . U . . .
C42 C 0.4149(10) 0.1458(5) 0.1353(5) 0.116(2) Uani 1 1 d . . . . .
H42 H 0.379710 0.156332 0.187252 0.139 Uiso 1 1 calc R U . . .
C43 C 0.3174(11) 0.0896(6) 0.0509(5) 0.138(3) Uani 1 1 d . . . . .
H43 H 0.355115 0.076357 -0.000505 0.166 Uiso 1 1 calc R U . . .
C47 C 0.1120(10) 0.0477(6) -0.1339(5) 0.147(3) Uani 1 1 d . . . . .
H47A H 0.159345 -0.002187 -0.167521 0.221 Uiso 1 1 calc R U . . .
H47B H 0.183816 0.111454 -0.098554 0.221 Uiso 1 1 calc R U . . .
H47C H 0.029670 0.049689 -0.179322 0.221 Uiso 1 1 calc R U . . .
C38 C 0.6483(12) 0.1645(9) 0.0936(7) 0.195(4) Uani 1 1 d . U . . .
H38 H 0.601946 0.111032 0.032316 0.234 Uiso 1 1 calc R U . . .
C37 C 0.7962(14) 0.2163(10) 0.1216(8) 0.203(4) Uani 1 1 d . U . . .
H37 H 0.848134 0.192619 0.077231 0.244 Uiso 1 1 calc R U . . .
N3 N 0.8718(8) 0.2957(7) 0.2044(6) 0.166(3) Uani 1 1 d . . . . .
C40 C 0.6517(10) 0.2796(8) 0.2441(6) 0.156(3) Uani 1 1 d . U . . .
H40 H 0.604756 0.304861 0.291091 0.187 Uiso 1 1 calc R U . . .
C41 C 0.7948(10) 0.3278(10) 0.2617(7) 0.208(6) Uani 1 1 d . . . . .
H41 H 0.839122 0.387368 0.318467 0.250 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'
Cd Cd -0.8075 1.2024 '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
C23 O5 Cd1 137.6(2) . 2_776 ?
C36 O2 Cd1 93.9(2) . 1_565 ?
C36 O1 Cd1 88.1(2) . 1_565 ?
O2 C36 O1 123.3(3) . . ?
O2 C36 C33 118.1(3) . . ?
O1 C36 C33 118.6(3) . . ??
C34 C33 C32 118.3(3) . . ?
C34 C33 C36 119.8(3) . . ?
C32 C33 C36 121.8(3) . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
O5 Cd1 O4 111.67(9) 2_776 . ?
O5 Cd1 O2 152.63(10) 2_776 1_545 ?
O4 Cd1 O2 94.02(9) . 1_545 ?
O5 Cd1 N1 94.64(10) 2_776 . ?
O4 Cd1 N1 97.08(10) . . ?
O2 Cd1 N1 91.24(10) 1_545 . ?
O5 Cd1 N2 79.58(10) 2_776 1_766 ?
O4 Cd1 N2 86.55(10) . 1_766 ?
O2 Cd1 N2 93.24(10) 1_545 1_766 ?
N1 Cd1 N2 174.03(10) . 1_766 ?
O5 Cd1 O1 98.82(10) 2_776 1_545 ?
O4 Cd1 O1 148.47(9) . 1_545 ?
O2 Cd1 O1 54.65(9) 1_545 1_545 ?
N1 Cd1 O1 87.95(11) . 1_545 ?
N2 Cd1 O1 91.42(10) 1_766 1_545 ?
C1 N1 C5 115.8(3) . . ?
C1 N1 Cd1 122.1(3) . . ?
C5 N1 Cd1 121.8(2) . . ?
C20 N2 C21 116.7(3) . . ?
C20 N2 Cd1 124.3(2) . 1_344 ?
C21 N2 Cd1 118.9(2) . 1_344 ?
C21 C22 C18 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C18 C22 H22 120.0 . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 121.0(3) . . ?
C29 C24 C23 120.2(3) . . ?
N2 C21 C22 123.9(4) . . ?
N2 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 O4 Cd1 113.3(2) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C22 C18 C19 116.2(3) . . ?
C22 C18 C17 123.0(4) . . ?
C19 C18 C17 120.8(4) . . ?
O5 C23 O4 123.5(3) . . ?
O5 C23 C24 118.8(3) . . ?
O4 C23 C24 117.7(3) . . ?
C13 C8 C9 119.9(4) . . ?
C13 C8 C7 120.6(4) . . ?
C9 C8 C7 119.5(4) . . ?
C2 C3 C4 115.3(4) . . ?
C2 C3 C6 124.8(4) . . ?
C4 C3 C6 119.9(4) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C16 120.6(4) . . ?
C12 C11 C16 121.1(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C17 C16 C11 126.9(4) . . ?
C17 C16 H16 116.5 . . ?
C11 C16 H16 116.5 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N2 C20 C19 123.0(4) . . ?
N2 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C10 C9 C8 117.3(5) . . ?
C10 C9 C15 118.8(5) . . ?
C8 C9 C15 123.9(4) . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C28 C27 O3 123.6(3) . . ?
C28 C27 C26 121.4(3) . . ?
O3 C27 C26 114.9(3) . . ?
C6 C7 C8 128.4(5) . . ?
C6 C7 H7 115.8 . . ?
C8 C7 H7 115.8 . . ?
C30 O3 C27 121.7(3) . . ?
C8 C13 C12 123.0(4) . . ?
C8 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 C14 120.2(4) . . ?
C11 C12 C14 122.7(4) . . ?
C7 C6 C3 127.1(5) . . ?
C7 C6 H6 116.5 . . ?
C3 C6 H6 116.5 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C9 C10 C11 124.5(5) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 C18 125.1(4) . . ?
C16 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C30 C31 119.9(3) . . ?
C35 C30 O3 114.8(3) . . ?
C31 C30 O3 125.2(3) . . ?
C46 C45 C44 118.2(6) . . ?
C46 C45 C47 121.9(7) . . ?
C44 C45 C47 119.9(8) . . ?
C45 C46 C44 124.1(7) . 2 ?
C45 C46 H46 118.0 . . ?
C44 C46 H46 118.0 2 . ?
C46 C44 C45 117.7(7) 2 . ?
C46 C44 C43 121.4(7) 2 . ?
C45 C44 C43 120.9(7) . . ?
C38 C39 C40 115.3(9) . . ?
C38 C39 C42 120.9(8) . . ?
C40 C39 C42 123.5(7) . . ?
C43 C42 C39 128.4(7) . . ?
C43 C42 H42 115.8 . . ?
C39 C42 H42 115.8 . . ?
C42 C43 C44 129.8(8) . . ?
C42 C43 H43 115.1 . . ?
C44 C43 H43 115.1 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C38 C37 117.1(10) . . ?
C39 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
N3 C37 C38 127.1(10) . . ?
N3 C37 H37 116.5 . . ?
C38 C37 H37 116.5 . . ?
C41 N3 C37 114.4(9) . . ?
C41 C40 C39 122.3(8) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
N3 C41 C40 123.5(10) . . ?
N3 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
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
O5 C23 1.257(4) . ?
O5 Cd1 2.251(2) 2_776 ?
O2 C36 1.238(4) . ?
O2 Cd1 2.323(2) 1_565 ?
O1 C36 1.250(4) . ?
O1 Cd1 2.440(3) 1_565 ?
C36 C33 1.515(4) . ?
C33 C34 1.370(5) . ?
C33 C32 1.381(5) . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C32 C31 1.382(5) . ?
C32 H32 0.9300 . ?
C31 C30 1.382(5) . ?
C31 H31 0.9300 . ?
C35 C30 1.365(5) . ?
C35 H35 0.9300 . ?
Cd1 O4 2.266(2) . ?
Cd1 N1 2.358(3) . ?
Cd1 N2 2.376(3) 1_766 ?
N1 C1 1.322(5) . ?
N1 C5 1.338(5) . ?
N2 C20 1.329(5) . ?
N2 C21 1.339(4) . ?
C22 C21 1.373(5) . ?
C22 C18 1.375(5) . ?
C22 H22 0.9300 . ?
C24 C25 1.384(5) . ?
C24 C29 1.389(4) . ?
C24 C23 1.495(4) . ?
C21 H21 0.9300 . ?
O4 C23 1.265(4) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C18 C19 1.404(5) . ?
C18 C17 1.460(5) . ?
C8 C13 1.385(6) . ?
C8 C9 1.391(7) . ?
C8 C7 1.484(6) . ?
C3 C2 1.380(6) . ?
C3 C4 1.383(6) . ?
C3 C6 1.476(5) . ?
C11 C10 1.391(6) . ?
C11 C12 1.412(6) . ?
C11 C16 1.460(5) . ?
C2 H2 0.9300 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9300 . ?
C16 C17 1.336(6) . ?
C16 H16 0.9300 . ?
C26 C27 1.387(5) . ?
C26 H26 0.9300 . ?
C20 C19 1.383(5) . ?
C20 H20 0.9300 . ?
C9 C10 1.375(6) . ?
C9 C15 1.513(8) . ?
C5 C4 1.364(5) . ?
C5 H5 0.9300 . ?
C27 C28 1.372(5) . ?
C27 O3 1.387(4) . ?
C7 C6 1.307(6) . ?
C7 H7 0.9300 . ?
O3 C30 1.385(4) . ?
C13 C12 1.402(6) . ?
C13 H13 0.9300 . ?
C12 C14 1.473(6) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C45 C46 1.354(10) . ?
C45 C44 1.408(10) . ?
C45 C47 1.518(9) . ?
C46 C44 1.396(9) 2 ?
C46 H46 0.9300 . ?
C44 C43 1.495(11) . ?
C39 C38 1.355(10) . ?
C39 C40 1.373(11) . ?
C39 C42 1.470(10) . ?
C42 C43 1.297(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C38 C37 1.380(13) . ?
C38 H38 0.9300 . ?
C37 N3 1.318(11) . ?
C37 H37 0.9300 . ?
N3 C41 1.276(9) . ?
C40 C41 1.355(12) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
