#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:39:37 +0200 (dom 06 de sep de 2020) $
#$Revision: 256088 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/49/7704924.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_7704924
loop_
_publ_author_name
'Hu, Fei-Long'
'Qin, Zhen'
'Wang, Meng-Fan'
'Kang, Xue Wan'
'Qin, Yong-Li'
'Wang, Yong'
'Chen, Shu-Li'
'Young, David James'
'Mi, Yan'
_publ_section_title
;
 Modulating the regioselectivity of solid-state photodimerization in
 coordination polymer crystals.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10858
_journal_page_last               10865
_journal_paper_doi               10.1039/d0dt02038a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C42 H32 Cd N2 O6'
_chemical_formula_weight         773.11
_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-2014/7
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.47(3)
_cell_angle_beta                 102.40(3)
_cell_angle_gamma                117.86(3)
_cell_formula_units_Z            2
_cell_length_a                   11.137(2)
_cell_length_b                   11.886(2)
_cell_length_c                   15.124(3)
_cell_measurement_reflns_used    3400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5300
_cell_measurement_theta_min      3.4810
_cell_volume                     1715.0(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16793
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         3.594
_exptl_absorpt_coefficient_mu    0.690
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0673
_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)+(0.0268P)²+0.5160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             7763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02038a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704924--7704929.cif.'
_cod_original_cell_volume        1715.0(7)
_cod_database_code               7704924
_shelx_shelxl_version_number     2014/7
_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
O4 O 1.1510(3) 0.7034(3) -0.1290(2) 0.0532(8) Uani 1 1 d . . . . .
O3 O 1.0833(3) 0.8386(3) -0.1856(2) 0.0600(9) Uani 1 1 d . . . . .
C35 C 1.0594(5) 0.7266(4) -0.1758(3) 0.0419(10) Uani 1 1 d . . . . .
C36 C 0.9174(4) 0.6175(4) -0.2186(3) 0.0410(10) Uani 1 1 d . . . . .
C41 C 0.8897(5) 0.4912(4) -0.2114(3) 0.0568(13) Uani 1 1 d . . . . .
H41 H 0.9600 0.4740 -0.1805 0.068 Uiso 1 1 calc R U . . .
C40 C 0.7577(5) 0.3921(5) -0.2503(3) 0.0647(14) Uani 1 1 d . . . . .
H40 H 0.7398 0.3079 -0.2458 0.078 Uiso 1 1 calc R U . . .
C39 C 0.6513(5) 0.4151(4) -0.2959(3) 0.0568(13) Uani 1 1 d . . . . .
H39 H 0.5628 0.3471 -0.3222 0.068 Uiso 1 1 calc R U . . .
C37 C 0.8115(5) 0.6402(4) -0.2636(3) 0.0462(11) Uani 1 1 d . . . . .
H37 H 0.8295 0.7243 -0.2685 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6779(5) 0.5399(5) -0.3020(3) 0.0489(12) Uani 1 1 d . . . . .
O5 O 0.5804(3) 0.5755(3) -0.3423(2) 0.0684(10) Uani 1 1 d . . . . .
C42 C 0.4375(5) 0.4761(5) -0.3753(4) 0.0761(17) Uani 1 1 d . . . . .
H42A H 0.4133 0.4135 -0.3325 0.091 Uiso 1 1 calc R U . . .
H42B H 0.4255 0.4326 -0.4336 0.091 Uiso 1 1 calc R U . . .
Cd1 Cd 0.31603(3) -0.08056(3) -0.08366(2) 0.03954(11) Uani 1 1 d . . . . .
N1 N 0.2133(4) -0.0782(3) 0.0348(2) 0.0436(9) Uani 1 1 d . . . . .
N2 N -0.5621(3) -0.0659(3) 0.8052(2) 0.0418(9) Uani 1 1 d . . . . .
O1 O 0.3466(3) 0.1209(3) -0.1057(2) 0.0517(8) Uani 1 1 d . . . . .
O2 O 0.5382(3) 0.1432(3) -0.0112(2) 0.0541(8) Uani 1 1 d . . . . .
O6 O 0.4469(4) 0.5653(3) -0.1802(2) 0.0647(10) Uani 1 1 d . . . . .
C1 C 0.1786(5) 0.0130(5) 0.0480(3) 0.0543(13) Uani 1 1 d . . . . .
H1 H 0.2062 0.0808 0.0133 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1050(5) 0.0121(5) 0.1098(3) 0.0576(13) Uani 1 1 d . . . . .
H2 H 0.0824 0.0775 0.1149 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0639(5) -0.0840(4) 0.1643(3) 0.0470(11) Uani 1 1 d . . . . .
C4 C 0.0980(5) -0.1795(5) 0.1505(3) 0.0578(13) Uani 1 1 d . . . . .
H4 H 0.0707 -0.2485 0.1842 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1725(5) -0.1724(5) 0.0869(3) 0.0573(13) Uani 1 1 d . . . . .
H5 H 0.1955 -0.2372 0.0799 0.069 Uiso 1 1 calc R U . . .
C6 C -0.0137(5) -0.0816(5) 0.2310(3) 0.0557(13) Uani 1 1 d . . . . .
H6 H -0.0545 -0.0285 0.2230 0.067 Uiso 1 1 calc R U . . .
C7 C -0.0305(5) -0.1465(5) 0.3000(3) 0.0557(13) Uani 1 1 d . . . . .
H7 H 0.0060 -0.2031 0.3058 0.067 Uiso 1 1 calc R U . . .
C8 C -0.1020(5) -0.1398(5) 0.3707(3) 0.0497(12) Uani 1 1 d . . . . .
C9 C -0.1581(5) -0.0579(5) 0.3696(3) 0.0642(14) Uani 1 1 d . . . . .
H9 H -0.1526 -0.0059 0.3233 0.077 Uiso 1 1 calc R U . . .
C10 C -0.2233(5) -0.0529(5) 0.4377(3) 0.0686(15) Uani 1 1 d . . . . .
H10 H -0.2602 0.0032 0.4363 0.082 Uiso 1 1 calc R U . . .
C11 C -0.2341(5) -0.1289(5) 0.5066(3) 0.0523(12) Uani 1 1 d . . . . .
C12 C -0.1751(5) -0.2086(5) 0.5075(3) 0.0649(14) Uani 1 1 d . . . . .
H12 H -0.1798 -0.2603 0.5539 0.078 Uiso 1 1 calc R U . . .
C13 C -0.1090(5) -0.2134(5) 0.4407(3) 0.0629(14) Uani 1 1 d . . . . .
H13 H -0.0689 -0.2671 0.4434 0.076 Uiso 1 1 calc R U . . .
C14 C -0.3037(5) -0.1288(5) 0.5786(3) 0.0577(13) Uani 1 1 d . . . . .
H14 H -0.3124 -0.1898 0.6184 0.069 Uiso 1 1 calc R U . . .
C15 C -0.3554(5) -0.0533(5) 0.5939(3) 0.0589(13) Uani 1 1 d . . . . .
H15 H -0.3483 0.0081 0.5547 0.071 Uiso 1 1 calc R U . . .
C16 C -0.4239(5) -0.0583(4) 0.6685(3) 0.0473(11) Uani 1 1 d . . . . .
C17 C -0.4731(5) 0.0277(5) 0.6792(3) 0.0587(13) Uani 1 1 d . . . . .
H17 H -0.4610 0.0900 0.6400 0.070 Uiso 1 1 calc R U . . .
C18 C -0.5392(5) 0.0214(5) 0.7472(3) 0.0527(12) Uani 1 1 d . . . . .
H18 H -0.5697 0.0811 0.7531 0.063 Uiso 1 1 calc R U . . .
C19 C -0.5140(5) -0.1481(4) 0.7958(3) 0.0502(12) Uani 1 1 d . . . . .
H19 H -0.5271 -0.2089 0.8362 0.060 Uiso 1 1 calc R U . . .
C20 C -0.4462(5) -0.1479(5) 0.7297(3) 0.0529(12) Uani 1 1 d . . . . .
H20 H -0.4154 -0.2079 0.7260 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4697(5) 0.1897(4) -0.0591(3) 0.0433(11) Uani 1 1 d . . . . .
C22 C 0.5360(4) 0.3317(4) -0.0639(3) 0.0380(10) Uani 1 1 d . . . . .
C23 C 0.6725(5) 0.4137(4) -0.0200(3) 0.0501(12) Uani 1 1 d . . . . .
H23 H 0.7265 0.3823 0.0156 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7302(5) 0.5435(5) -0.0286(3) 0.0576(13) Uani 1 1 d . . . . .
H24 H 0.8227 0.5993 0.0018 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6509(5) 0.5899(4) -0.0820(3) 0.0557(13) Uani 1 1 d . . . . .
H25 H 0.6899 0.6769 -0.0879 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5128(5) 0.5069(4) -0.1270(3) 0.0462(11) Uani 1 1 d . . . . .
C27 C 0.4550(4) 0.3790(4) -0.1172(3) 0.0430(11) Uani 1 1 d . . . . .
H27 H 0.3617 0.3237 -0.1460 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3029(5) 0.4888(5) -0.2290(3) 0.0703(15) Uani 1 1 d . . . . .
H28A H 0.2419 0.4912 -0.1927 0.084 Uiso 1 1 calc R U . . .
H28B H 0.2815 0.4004 -0.2415 0.084 Uiso 1 1 calc R U . . .
C29 C 0.2799(5) 0.5424(5) -0.3171(3) 0.0532(12) Uani 1 1 d . . . . .
C30 C 0.3437(5) 0.5373(5) -0.3857(3) 0.0581(13) Uani 1 1 d . . . . .
C31 C 0.3173(6) 0.5840(6) -0.4658(4) 0.0870(19) Uani 1 1 d . . . . .
H31 H 0.3588 0.5796 -0.5120 0.104 Uiso 1 1 calc R U . . .
C32 C 0.2288(7) 0.6381(7) -0.4785(4) 0.106(2) Uani 1 1 d . . . . .
H32 H 0.2130 0.6711 -0.5327 0.127 Uiso 1 1 calc R U . . .
C33 C 0.1650(6) 0.6433(7) -0.4123(5) 0.096(2) Uani 1 1 d . . . . .
H33 H 0.1054 0.6791 -0.4210 0.115 Uiso 1 1 calc R U . . .
C34 C 0.1905(5) 0.5946(5) -0.3318(4) 0.0715(16) Uani 1 1 d . . . . .
H34 H 0.1464 0.5969 -0.2866 0.086 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
C35 O4 Cd1 94.3(3) . 1_665 ?
C35 O3 Cd1 89.7(3) . 1_665 ?
O3 C35 O4 121.5(4) . . ?
O3 C35 C36 119.4(4) . . ?
O4 C35 C36 119.1(4) . . ?
O3 C35 Cd1 63.1(2) . 1_665 ?
O4 C35 Cd1 58.5(2) . 1_665 ?
C36 C35 Cd1 175.2(3) . 1_665 ?
C37 C36 C41 119.1(4) . . ?
C37 C36 C35 120.5(4) . . ?
C41 C36 C35 120.4(4) . . ?
C40 C41 C36 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
O5 C38 C39 124.9(4) . . ?
O5 C38 C37 115.5(4) . . ?
C39 C38 C37 119.5(4) . . ?
C38 O5 C42 117.8(4) . . ?
O5 C42 C30 108.2(4) . . ?
O5 C42 H42A 110.0 . . ?
C30 C42 H42A 110.0 . . ?
O5 C42 H42B 110.0 . . ?
C30 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O1 Cd1 O2 130.01(11) . 2_655 ?
O1 Cd1 N1 88.84(12) . . ?
O2 Cd1 N1 89.87(11) 2_655 . ?
O1 Cd1 N2 88.45(12) . 1_654 ?
O2 Cd1 N2 88.33(11) 2_655 1_654 ?
N1 Cd1 N2 174.63(12) . 1_654 ?
O1 Cd1 O4 140.85(11) . 1_445 ?
O2 Cd1 O4 89.10(11) 2_655 1_445 ?
N1 Cd1 O4 89.69(12) . 1_445 ?
N2 Cd1 O4 95.34(12) 1_654 1_445 ?
O1 Cd1 O3 86.52(11) . 1_445 ?
O2 Cd1 O3 143.25(10) 2_655 1_445 ?
N1 Cd1 O3 86.68(12) . 1_445 ?
N2 Cd1 O3 97.77(11) 1_654 1_445 ?
O4 Cd1 O3 54.34(10) 1_445 1_445 ?
O1 Cd1 O2 52.11(10) . . ?
O2 Cd1 O2 77.97(11) 2_655 . ?
N1 Cd1 O2 91.17(11) . . ?
N2 Cd1 O2 83.50(11) 1_654 . ?
O4 Cd1 O2 167.04(9) 1_445 . ?
O3 Cd1 O2 138.62(10) 1_445 . ?
O1 Cd1 C35 113.65(12) . 1_445 ?
O2 Cd1 C35 116.19(12) 2_655 1_445 ?
N1 Cd1 C35 87.21(12) . 1_445 ?
N2 Cd1 C35 98.13(12) 1_654 1_445 ?
O4 Cd1 C35 27.23(10) 1_445 1_445 ?
O3 Cd1 C35 27.13(10) 1_445 1_445 ?
O2 Cd1 C35 165.72(11) . 1_445 ?
O1 Cd1 C21 25.86(10) . . ?
O2 Cd1 C21 104.25(13) 2_655 . ?
N1 Cd1 C21 91.06(12) . . ?
N2 Cd1 C21 84.48(12) 1_654 . ?
O4 Cd1 C21 166.62(12) 1_445 . ?
O3 Cd1 C21 112.37(13) 1_445 . ?
O2 Cd1 C21 26.29(10) . . ?
C35 Cd1 C21 139.50(14) 1_445 . ?
O1 Cd1 Cd1 87.99(9) . 2_655 ?
O2 Cd1 Cd1 42.05(8) 2_655 2_655 ?
N1 Cd1 Cd1 90.72(9) . 2_655 ?
N2 Cd1 Cd1 84.55(8) 1_654 2_655 ?
O4 Cd1 Cd1 131.15(8) 1_445 2_655 ?
O3 Cd1 Cd1 173.98(7) 1_445 2_655 ?
O2 Cd1 Cd1 35.91(6) . 2_655 ?
C35 Cd1 Cd1 158.19(9) 1_445 2_655 ?
C21 Cd1 Cd1 62.20(10) . 2_655 ?
C5 N1 C1 115.7(4) . . ?
C5 N1 Cd1 123.0(3) . . ?
C1 N1 Cd1 120.9(3) . . ?
C18 N2 C19 116.5(4) . . ?
C18 N2 Cd1 122.8(3) . 1_456 ?
C19 N2 Cd1 120.8(3) . 1_456 ?
C21 O1 Cd1 101.3(3) . . ?
C21 O2 Cd1 173.6(3) . 2_655 ?
C21 O2 Cd1 84.4(3) . . ?
Cd1 O2 Cd1 102.03(11) 2_655 . ?
C26 O6 C28 118.8(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 115.9(4) . . ?
C2 C3 C6 119.8(4) . . ?
C4 C3 C6 124.3(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C3 126.1(5) . . ?
C7 C6 H6 117.0 . . ?
C3 C6 H6 117.0 . . ?
C6 C7 C8 126.6(5) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C13 C8 C9 118.7(5) . . ?
C13 C8 C7 119.6(4) . . ?
C9 C8 C7 121.7(4) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 C14 123.4(5) . . ?
C12 C11 C14 119.0(4) . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 120.6(5) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 128.2(5) . . ?
C15 C14 H14 115.9 . . ?
C11 C14 H14 115.9 . . ?
C14 C15 C16 125.2(5) . . ?
C14 C15 H15 117.4 . . ?
C16 C15 H15 117.4 . . ?
C20 C16 C17 116.1(4) . . ?
C20 C16 C15 123.5(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N2 C18 C17 123.4(4) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N2 C19 C20 123.7(4) . . ?
N2 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C16 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C16 C20 H20 120.1 . . ?
O2 C21 O1 122.1(4) . . ?
O2 C21 C22 120.1(4) . . ?
O1 C21 C22 117.8(4) . . ?
O2 C21 Cd1 69.3(2) . . ?
O1 C21 Cd1 52.9(2) . . ?
C22 C21 Cd1 169.2(3) . . ?
C23 C22 C27 119.9(4) . . ?
C23 C22 C21 122.1(4) . . ?
C27 C22 C21 118.0(4) . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 O6 126.1(4) . . ?
C27 C26 C25 119.9(4) . . ?
O6 C26 C25 114.0(4) . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O6 C28 C29 108.3(4) . . ?
O6 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O6 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C34 C29 C30 118.9(5) . . ?
C34 C29 C28 119.6(5) . . ?
C30 C29 C28 121.4(4) . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 C42 118.9(5) . . ?
C29 C30 C42 121.4(5) . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 121.5(5) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
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
O4 C35 1.255(5) . ?
O4 Cd1 2.337(3) 1_665 ?
O3 C35 1.247(5) . ?
O3 Cd1 2.439(3) 1_665 ?
C35 C36 1.494(5) . ?
C35 Cd1 2.735(5) 1_665 ?
C36 C37 1.372(5) . ?
C36 C41 1.395(5) . ?
C41 C40 1.376(6) . ?
C41 H41 0.9300 . ?
C40 C39 1.382(6) . ?
C40 H40 0.9300 . ?
C39 C38 1.379(6) . ?
C39 H39 0.9300 . ?
C37 C38 1.390(6) . ?
C37 H37 0.9300 . ?
C38 O5 1.371(5) . ?
O5 C42 1.438(5) . ?
C42 C30 1.513(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
Cd1 O1 2.293(3) . ?
Cd1 O2 2.322(3) 2_655 ?
Cd1 N1 2.329(3) . ?
Cd1 N2 2.337(3) 1_654 ?
Cd1 O4 2.337(3) 1_445 ?
Cd1 O3 2.440(3) 1_445 ?
Cd1 O2 2.652(3) . ?
Cd1 C35 2.735(5) 1_445 ?
Cd1 C21 2.821(5) . ?
Cd1 Cd1 3.872(2) 2_655 ?
N1 C5 1.332(5) . ?
N1 C1 1.336(5) . ?
N2 C18 1.333(5) . ?
N2 C19 1.334(5) . ?
N2 Cd1 2.337(3) 1_456 ?
O1 C21 1.255(5) . ?
O2 C21 1.255(5) . ?
O2 Cd1 2.322(3) 2_655 ?
O6 C26 1.378(5) . ?
O6 C28 1.435(5) . ?
C1 C2 1.366(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C6 1.470(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.297(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.371(6) . ?
C8 C9 1.379(6) . ?
C9 C10 1.398(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 C14 1.466(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.313(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.480(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.385(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.503(5) . ?
C22 C23 1.369(6) . ?
C22 C27 1.396(5) . ?
C23 C24 1.387(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.506(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.382(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.368(7) . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
