#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000834.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_7000834
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Zhao, Bin'
'Shi, Wei'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Self-assembly of novel 3d--4d--4f heterometal--organic framework based
 on double-stranded helical motifs
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2281
_journal_page_last               2283
_journal_paper_doi               10.1039/b821295n
_journal_year                    2009
_chemical_formula_moiety         'C21 H36 Cd Co N3 O29 Sm'
_chemical_formula_sum            'C21 H36 Cd Co N3 O29 Sm'
_chemical_formula_weight         1116.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9565(18)
_cell_length_b                   24.590(5)
_cell_length_c                   18.107(5)
_cell_measurement_reflns_used    8567
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9283
_cell_measurement_theta_min      2.0435
_cell_volume                     3747.2(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28110
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.0800
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         2.466
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6174
_reflns_number_total             6556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821295n.txt
_cod_data_source_block           r71022b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3747.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sm1 Sm 0.96339(5) 0.813757(18) 0.43020(3) 0.01242(13) Uani 1 1 d . . .
Cd1 Cd 1.57925(8) 0.91245(3) 0.58238(4) 0.01615(18) Uani 0.75 1 d P . .
Co2 Co 1.57925(8) 0.91245(3) 0.58238(4) 0.01615(18) Uani 0.25 1 d P . .
Co1 Co 0.51036(12) 0.66726(5) 0.49477(7) 0.0271(3) Uani 0.75 1 d P . .
Cd2 Cd 0.51036(12) 0.66726(5) 0.49477(7) 0.0271(3) Uani 0.25 1 d P . .
C1 C 0.8355(10) 0.7290(3) 0.5416(5) 0.0150(19) Uani 1 1 d . . .
C2 C 0.9873(10) 0.7498(3) 0.6014(6) 0.017(2) Uani 1 1 d . . .
C3 C 1.0483(10) 0.7291(4) 0.6769(5) 0.0167(19) Uani 1 1 d . . .
H3 H 0.9946 0.7017 0.6930 0.020 Uiso 1 1 calc R . .
C4 C 1.1896(10) 0.7494(3) 0.7280(5) 0.0170(19) Uani 1 1 d . . .
C5 C 1.2647(10) 0.7909(4) 0.7015(5) 0.0133(18) Uani 1 1 d . . .
H5 H 1.3594 0.8060 0.7343 0.016 Uiso 1 1 calc R . .
C6 C 1.1935(10) 0.8090(4) 0.6243(5) 0.0147(18) Uani 1 1 d . . .
C7 C 1.2700(10) 0.8519(3) 0.5890(5) 0.0130(18) Uani 1 1 d . . .
C8 C 0.7868(10) 0.9221(4) 0.4740(5) 0.0147(19) Uani 1 1 d . . .
C9 C 0.8624(10) 0.9484(4) 0.4209(5) 0.0139(18) Uani 1 1 d . . .
C10 C 0.8587(10) 1.0035(3) 0.4067(5) 0.0156(19) Uani 1 1 d . . .
H10 H 0.7994 1.0265 0.4266 0.019 Uiso 1 1 calc R . .
C11 C 0.9463(10) 1.0243(4) 0.3615(6) 0.019(2) Uani 1 1 d . . .
C12 C 1.0264(10) 0.9874(4) 0.3298(6) 0.020(2) Uani 1 1 d . . .
H12 H 1.0829 0.9994 0.2983 0.024 Uiso 1 1 calc R . .
C13 C 1.0202(11) 0.9328(4) 0.3459(5) 0.0169(19) Uani 1 1 d . . .
C14 C 1.1078(11) 0.8901(4) 0.3161(6) 0.022(2) Uani 1 1 d . . .
C15 C 0.6673(10) 0.7850(4) 0.2645(5) 0.0159(19) Uani 1 1 d . . .
C16 C 0.7685(10) 0.7350(4) 0.2707(5) 0.0159(19) Uani 1 1 d . . .
C17 C 0.7268(10) 0.6926(4) 0.2185(5) 0.0177(19) Uani 1 1 d . . .
H17 H 0.6302 0.6933 0.1772 0.021 Uiso 1 1 calc R . .
C18 C 0.8303(10) 0.6481(4) 0.2273(5) 0.0169(19) Uani 1 1 d . . .
C19 C 0.9701(11) 0.6496(4) 0.2914(6) 0.020(2) Uani 1 1 d . . .
H19 H 1.0421 0.6210 0.3001 0.023 Uiso 1 1 calc R . .
C20 C 1.0033(11) 0.6933(4) 0.3428(6) 0.019(2) Uani 1 1 d . . .
C21 C 1.1522(10) 0.6983(4) 0.4122(6) 0.018(2) Uani 1 1 d . . .
N1 N 1.0598(8) 0.7891(3) 0.5751(4) 0.0143(15) Uani 1 1 d . . .
N2 N 0.9431(8) 0.9133(3) 0.3918(4) 0.0118(15) Uani 1 1 d . . .
N3 N 0.9038(8) 0.7362(3) 0.3333(4) 0.0156(16) Uani 1 1 d . . .
O1 O 0.7995(7) 0.7505(2) 0.4741(4) 0.0186(14) Uani 1 1 d . . .
O2 O 0.7576(7) 0.6927(3) 0.5604(4) 0.0248(15) Uani 1 1 d . . .
O3 O 1.2601(7) 0.7313(3) 0.8012(4) 0.0222(15) Uani 1 1 d . . .
H3A H 1.2022 0.7091 0.8120 0.033 Uiso 1 1 calc R . .
O4 O 1.3976(7) 0.8738(2) 0.6322(4) 0.0178(14) Uani 1 1 d . . .
O5 O 1.2018(7) 0.8618(2) 0.5170(3) 0.0144(13) Uani 1 1 d . . .
O6 O 0.8024(7) 0.8709(2) 0.4819(4) 0.0172(14) Uani 1 1 d . . .
O7 O 0.7148(7) 0.9511(2) 0.5085(4) 0.0178(14) Uani 1 1 d . . .
O8 O 0.9489(8) 1.0780(3) 0.3517(4) 0.0231(15) Uani 1 1 d . . .
H8 H 1.0214 1.0859 0.3357 0.035 Uiso 1 1 calc R . .
O9 O 1.1805(11) 0.9043(3) 0.2728(5) 0.046(2) Uani 1 1 d . . .
O10 O 1.0983(7) 0.8422(2) 0.3394(4) 0.0174(14) Uani 1 1 d . . .
O11 O 0.7154(7) 0.8195(2) 0.3194(4) 0.0210(15) Uani 1 1 d . . .
O12 O 0.5435(8) 0.7903(3) 0.2053(4) 0.0233(15) Uani 1 1 d . . .
O13 O 0.7980(7) 0.6071(2) 0.1781(4) 0.0211(15) Uani 1 1 d . . .
O14 O 1.2550(7) 0.6615(3) 0.4256(4) 0.0234(15) Uani 1 1 d . . .
O15 O 1.1640(7) 0.7404(3) 0.4557(4) 0.0190(14) Uani 1 1 d . . .
O16 O 0.5186(8) 0.7126(3) 0.3951(4) 0.0345(18) Uani 1 1 d . . .
H16A H 0.4396 0.7332 0.3732 0.041 Uiso 1 1 d R . .
H16B H 0.6104 0.7267 0.4064 0.041 Uiso 1 1 d R . .
O17 O 0.5641(19) 0.5989(7) 0.4463(10) 0.068(4) Uani 0.75 1 d PU . .
O17' O 0.607(6) 0.608(2) 0.431(3) 0.068(4) Uani 0.25 1 d PU . .
O18 O 0.486(2) 0.6214(7) 0.5898(9) 0.066(4) Uani 0.75 1 d PU . .
O18' O 0.489(6) 0.609(2) 0.564(3) 0.066(4) Uani 0.25 1 d PU . .
O19 O 0.4535(7) 0.7390(3) 0.5537(4) 0.0219(15) Uani 1 1 d . . .
H19A H 0.3556 0.7452 0.5290 0.026 Uiso 1 1 d R . .
H19B H 0.4804 0.7329 0.6028 0.026 Uiso 1 1 d R . .
O20 O 1.5477(8) 0.8368(3) 0.5118(4) 0.0286(17) Uani 1 1 d . . .
H20A H 1.6329 0.8368 0.5010 0.034 Uiso 1 1 d R . .
H20B H 1.5094 0.8062 0.5174 0.034 Uiso 1 1 d R . .
O21 O 1.3676(7) 0.9423(3) 0.4796(4) 0.0230(15) Uani 1 1 d . . .
H21A H 1.3025 0.9164 0.4762 0.028 Uiso 1 1 d R . .
H21B H 1.3365 0.9742 0.4853 0.028 Uiso 1 1 d R . .
O22 O 1.5673(9) 0.9916(3) 0.6377(5) 0.041(2) Uani 1 1 d . . .
H22A H 1.5745 1.0240 0.6229 0.050 Uiso 1 1 d R . .
H22B H 1.6182 0.9838 0.6854 0.050 Uiso 1 1 d R . .
O23 O 0.5091(19) 0.9056(7) 0.3036(10) 0.136(6) Uani 1 1 d U . .
H23A H 0.5009 0.8885 0.3430 0.163 Uiso 1 1 d R . .
H23B H 0.4795 0.8888 0.2599 0.163 Uiso 1 1 d R . .
O24 O 0.445(2) 0.5809(6) 0.2828(9) 0.127(5) Uani 1 1 d U . .
H24A H 0.5377 0.5714 0.2840 0.152 Uiso 1 1 d R . .
H24B H 0.3665 0.5633 0.2524 0.152 Uiso 1 1 d R . .
O25 O 0.613(3) 1.0071(10) 0.7852(15) 0.086(4) Uani 0.50 1 d PU . .
O26 O 0.302(3) 0.6350(9) 0.6644(13) 0.071(6) Uani 0.50 1 d PU . .
O27 O 0.222(4) 0.5175(14) 0.3341(19) 0.126(5) Uani 0.50 1 d PU . .
O28 O 0.767(3) 0.9820(10) 0.8181(15) 0.087(4) Uani 0.50 1 d PU . .
O29 O 0.599(3) 0.5284(12) 0.6989(17) 0.102(4) Uani 0.50 1 d PU . .
O30 O 0.658(3) 0.5786(12) 0.7257(17) 0.102(4) Uani 0.50 1 d PU . .
O31 O 0.981(7) 0.594(2) 0.601(3) 0.102(4) Uani 0.25 1 d PU . .
O32 O 0.223(4) 0.5634(14) 0.560(2) 0.045(8) Uani 0.25 1 d PU . .
O33 O 0.941(3) 1.0056(10) 0.8659(15) 0.087(4) Uani 0.50 1 d PU . .
O34 O 0.650(5) 0.0168(17) 0.009(2) 0.063(7) Uani 0.25 1 d PU . .
O35 O 0.869(7) 0.564(2) 0.474(3) 0.101(4) Uani 0.25 1 d PU . .
O36 O 0.560(5) -0.0030(17) 0.030(2) 0.063(7) Uani 0.25 1 d PU . .
O37 O 0.855(7) 0.593(2) 0.651(3) 0.102(4) Uani 0.25 1 d PU . .
O38 O 1.114(6) 0.9689(19) 0.914(3) 0.080(12) Uani 0.25 1 d PU . .
O39 O 0.310(8) 0.557(3) 0.319(4) 0.126(5) Uani 0.25 1 d PU . .
O40 O 1.026(7) 0.604(2) 0.522(3) 0.102(4) Uani 0.25 1 d PU . .
O41 O 0.776(7) 0.596(2) 0.686(3) 0.102(4) Uani 0.25 1 d PU . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O6 Sm1 O11 77.8(2) . . ?
O6 Sm1 O1 75.0(2) . . ?
O11 Sm1 O1 79.9(2) . . ?
O6 Sm1 O10 126.1(2) . . ?
O11 Sm1 O10 87.2(2) . . ?
O1 Sm1 O10 152.4(2) . . ?
O6 Sm1 O15 147.3(2) . . ?
O11 Sm1 O15 126.5(2) . . ?
O1 Sm1 O15 87.4(2) . . ?
O10 Sm1 O15 80.8(2) . . ?
O6 Sm1 O5 88.6(2) . . ?
O11 Sm1 O5 147.2(2) . . ?
O1 Sm1 O5 125.4(2) . . ?
O10 Sm1 O5 76.9(2) . . ?
O15 Sm1 O5 79.4(2) . . ?
O6 Sm1 N3 134.1(2) . . ?
O11 Sm1 N3 63.5(2) . . ?
O1 Sm1 N3 74.8(2) . . ?
O10 Sm1 N3 77.6(2) . . ?
O15 Sm1 N3 63.0(2) . . ?
O5 Sm1 N3 137.2(2) . . ?
O6 Sm1 N2 63.2(2) . . ?
O11 Sm1 N2 76.0(2) . . ?
O1 Sm1 N2 135.0(2) . . ?
O10 Sm1 N2 63.0(2) . . ?
O15 Sm1 N2 137.2(2) . . ?
O5 Sm1 N2 71.2(2) . . ?
N3 Sm1 N2 124.1(2) . . ?
O6 Sm1 N1 77.0(2) . . ?
O11 Sm1 N1 139.2(2) . . ?
O1 Sm1 N1 62.8(2) . . ?
O10 Sm1 N1 133.6(2) . . ?
O15 Sm1 N1 70.4(2) . . ?
O5 Sm1 N1 62.8(2) . . ?
N3 Sm1 N1 117.0(2) . . ?
N2 Sm1 N1 118.8(2) . . ?
O13 Cd1 O22 90.2(3) 4_676 . ?
O13 Cd1 O20 100.1(3) 4_676 . ?
O22 Cd1 O20 169.6(3) . . ?
O13 Cd1 O21 172.7(2) 4_676 . ?
O22 Cd1 O21 86.0(3) . . ?
O20 Cd1 O21 83.8(3) . . ?
O13 Cd1 O7 92.5(2) 4_676 1_655 ?
O22 Cd1 O7 91.0(3) . 1_655 ?
O20 Cd1 O7 90.0(2) . 1_655 ?
O21 Cd1 O7 81.3(2) . 1_655 ?
O13 Cd1 O4 99.2(2) 4_676 . ?
O22 Cd1 O4 92.0(3) . . ?
O20 Cd1 O4 85.0(2) . . ?
O21 Cd1 O4 87.2(2) . . ?
O7 Cd1 O4 167.9(2) 1_655 . ?
O18' Co1 O17 76.1(15) . . ?
O18' Co1 O18 15.1(15) . . ?
O17 Co1 O18 90.9(6) . . ?
O18' Co1 O16 163.7(15) . . ?
O17 Co1 O16 89.2(5) . . ?
O18 Co1 O16 176.2(5) . . ?
O18' Co1 O14 90.5(15) . 1_455 ?
O17 Co1 O14 93.1(5) . 1_455 ?
O18 Co1 O14 92.9(5) . 1_455 ?
O16 Co1 O14 83.3(3) . 1_455 ?
O18' Co1 O17' 89.8(19) . . ?
O17 Co1 O17' 15.4(13) . . ?
O18 Co1 O17' 104.1(14) . . ?
O16 Co1 O17' 76.6(13) . . ?
O14 Co1 O17' 100.1(13) 1_455 . ?
O18' Co1 O19 100.7(15) . . ?
O17 Co1 O19 176.7(5) . . ?
O18 Co1 O19 85.9(4) . . ?
O16 Co1 O19 94.1(3) . . ?
O14 Co1 O19 87.7(2) 1_455 . ?
O17' Co1 O19 166.9(13) . . ?
O18' Co1 O2 99.2(15) . . ?
O17 Co1 O2 97.1(5) . . ?
O18 Co1 O2 94.5(5) . . ?
O16 Co1 O2 89.3(3) . . ?
O14 Co1 O2 167.3(2) 1_455 . ?
O17' Co1 O2 88.2(13) . . ?
O19 Co1 O2 82.5(2) . . ?
O2 C1 O1 125.3(8) . . ?
O2 C1 C2 119.8(8) . . ?
O1 C1 C2 114.9(7) . . ?
N1 C2 C3 122.8(8) . . ?
N1 C2 C1 114.6(8) . . ?
C3 C2 C1 122.6(8) . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O3 C4 C3 124.1(8) . . ?
O3 C4 C5 117.7(8) . . ?
C3 C4 C5 118.2(8) . . ?
C4 C5 C6 118.0(8) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 123.7(8) . . ?
N1 C6 C7 114.4(8) . . ?
C5 C6 C7 121.8(8) . . ?
O5 C7 O4 125.0(8) . . ?
O5 C7 C6 116.2(7) . . ?
O4 C7 C6 118.8(8) . . ?
O7 C8 O6 124.0(8) . . ?
O7 C8 C9 119.5(8) . . ?
O6 C8 C9 116.5(8) . . ?
N2 C9 C10 122.8(8) . . ?
N2 C9 C8 113.3(7) . . ?
C10 C9 C8 123.9(8) . . ?
C9 C10 C11 118.9(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
O8 C11 C12 123.6(8) . . ?
O8 C11 C10 118.4(8) . . ?
C12 C11 C10 118.0(8) . . ?
C13 C12 C11 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N2 C13 C12 123.2(9) . . ?
N2 C13 C14 114.4(8) . . ?
C12 C13 C14 122.3(8) . . ?
O9 C14 O10 126.1(9) . . ?
O9 C14 C13 118.9(9) . . ?
O10 C14 C13 115.1(8) . . ?
O12 C15 O11 124.2(8) . . ?
O12 C15 C16 118.8(8) . . ?
O11 C15 C16 117.0(7) . . ?
N3 C16 C17 123.5(8) . . ?
N3 C16 C15 112.9(8) . . ?
C17 C16 C15 123.6(8) . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O13 C18 C19 121.0(8) . . ?
O13 C18 C17 122.5(8) . . ?
C19 C18 C17 116.4(8) . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N3 C20 C19 122.7(8) . . ?
N3 C20 C21 113.6(8) . . ?
C19 C20 C21 123.7(8) . . ?
O14 C21 O15 124.3(8) . . ?
O14 C21 C20 119.2(8) . . ?
O15 C21 C20 116.5(8) . . ?
C6 N1 C2 117.9(8) . . ?
C6 N1 Sm1 121.2(6) . . ?
C2 N1 Sm1 120.3(6) . . ?
C13 N2 C9 118.3(8) . . ?
C13 N2 Sm1 120.8(6) . . ?
C9 N2 Sm1 120.7(6) . . ?
C16 N3 C20 116.9(8) . . ?
C16 N3 Sm1 121.2(6) . . ?
C20 N3 Sm1 121.9(6) . . ?
C1 O1 Sm1 126.5(5) . . ?
C1 O2 Co1 127.2(6) . . ?
C4 O3 H3A 109.5 . . ?
C7 O4 Cd1 122.8(6) . . ?
C7 O5 Sm1 124.9(5) . . ?
C8 O6 Sm1 126.1(5) . . ?
C8 O7 Co2 121.1(5) . 1_455 ?
C8 O7 Cd1 121.1(5) . 1_455 ?
Co2 O7 Cd1 0.00(4) 1_455 1_455 ?
C11 O8 H8 109.5 . . ?
C14 O10 Sm1 126.5(6) . . ?
C15 O11 Sm1 125.3(5) . . ?
C18 O13 Co2 129.8(6) . 4_475 ?
C18 O13 Cd1 129.8(6) . 4_475 ?
Co2 O13 Cd1 0.00(5) 4_475 4_475 ?
C21 O14 Cd2 127.8(6) . 1_655 ?
C21 O14 Co1 127.8(6) . 1_655 ?
Cd2 O14 Co1 0.00(6) 1_655 1_655 ?
C21 O15 Sm1 124.8(5) . . ?
Co1 O16 H16A 116.1 . . ?
Co1 O16 H16B 108.6 . . ?
H16A O16 H16B 116.7 . . ?
O17' O17 Co1 100(6) . . ?
O17 O17' Co1 65(5) . . ?
O18' O18 Co1 65(6) . . ?
O18 O18' Co1 100(7) . . ?
Co1 O19 H19A 104.8 . . ?
Co1 O19 H19B 109.5 . . ?
H19A O19 H19B 117.1 . . ?
Cd1 O20 H20A 100.7 . . ?
Cd1 O20 H20B 130.7 . . ?
H20A O20 H20B 117.3 . . ?
Cd1 O21 H21A 100.2 . . ?
Cd1 O21 H21B 114.4 . . ?
H21A O21 H21B 116.9 . . ?
Cd1 O22 H22A 131.5 . . ?
Cd1 O22 H22B 99.9 . . ?
H22A O22 H22B 117.2 . . ?
H23A O23 H23B 116.6 . . ?
O39 O24 H24A 135.9 . . ?
O39 O24 H24B 61.1 . . ?
H24A O24 H24B 117.4 . . ?
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
Sm1 O6 2.421(6) . ?
Sm1 O11 2.435(6) . ?
Sm1 O1 2.451(6) . ?
Sm1 O10 2.452(6) . ?
Sm1 O15 2.476(6) . ?
Sm1 O5 2.476(6) . ?
Sm1 N3 2.521(7) . ?
Sm1 N2 2.534(7) . ?
Sm1 N1 2.539(7) . ?
Cd1 O13 2.180(6) 4_676 ?
Cd1 O22 2.207(8) . ?
Cd1 O20 2.219(7) . ?
Cd1 O21 2.276(6) . ?
Cd1 O7 2.297(6) 1_655 ?
Cd1 O4 2.317(6) . ?
Co1 O18' 1.96(5) . ?
Co1 O17 2.030(17) . ?
Co1 O18 2.132(16) . ?
Co1 O16 2.144(7) . ?
Co1 O14 2.205(6) 1_455 ?
Co1 O17' 2.21(5) . ?
Co1 O19 2.210(7) . ?
Co1 O2 2.215(6) . ?
C1 O2 1.250(10) . ?
C1 O1 1.268(11) . ?
C1 C2 1.508(12) . ?
C2 N1 1.340(11) . ?
C2 C3 1.383(13) . ?
C3 C4 1.381(13) . ?
C3 H3 0.9300 . ?
C4 O3 1.335(11) . ?
C4 C5 1.396(12) . ?
C5 C6 1.397(12) . ?
C5 H5 0.9300 . ?
C6 N1 1.318(11) . ?
C6 C7 1.512(12) . ?
C7 O5 1.260(10) . ?
C7 O4 1.263(10) . ?
C8 O7 1.262(10) . ?
C8 O6 1.268(11) . ?
C8 C9 1.499(12) . ?
C9 N2 1.344(11) . ?
C9 C10 1.376(12) . ?
C10 C11 1.409(13) . ?
C10 H10 0.9300 . ?
C11 O8 1.335(11) . ?
C11 C12 1.397(13) . ?
C12 C13 1.379(13) . ?
C12 H12 0.9300 . ?
C13 N2 1.337(11) . ?
C13 C14 1.515(13) . ?
C14 O9 1.228(12) . ?
C14 O10 1.265(11) . ?
C15 O12 1.258(11) . ?
C15 O11 1.265(11) . ?
C15 C16 1.508(12) . ?
C16 N3 1.347(11) . ?
C16 C17 1.370(12) . ?
C17 C18 1.408(13) . ?
C17 H17 0.9300 . ?
C18 O13 1.311(11) . ?
C18 C19 1.387(13) . ?
C19 C20 1.384(13) . ?
C19 H19 0.9300 . ?
C20 N3 1.355(11) . ?
C20 C21 1.493(13) . ?
C21 O14 1.254(11) . ?
C21 O15 1.283(11) . ?
O3 H3A 0.8200 . ?
O7 Co2 2.297(6) 1_455 ?
O7 Cd1 2.297(6) 1_455 ?
O8 H8 0.8200 . ?
O13 Co2 2.180(6) 4_475 ?
O13 Cd1 2.180(6) 4_475 ?
O14 Cd2 2.205(6) 1_655 ?
O14 Co1 2.205(6) 1_655 ?
O16 H16A 0.8510 . ?
O16 H16B 0.8506 . ?
O17 O17' 0.59(5) . ?
O18 O18' 0.57(5) . ?
O19 H19A 0.8506 . ?
O19 H19B 0.8494 . ?
O20 H20A 0.8491 . ?
O20 H20B 0.8492 . ?
O21 H21A 0.8505 . ?
O21 H21B 0.8501 . ?
O22 H22A 0.8497 . ?
O22 H22B 0.8496 . ?
O23 H23A 0.8529 . ?
O23 H23B 0.8525 . ?
O24 O39 1.67(7) . ?
O24 H24A 0.8527 . ?
O24 H24B 0.8499 . ?
