#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:32:52 +0200 (dom 07 de ago de 2016) $
#$Revision: 185261 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/54/7225460.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_7225460
loop_
_publ_author_name
'Dong, Ruo-Ting'
'Chen, Xin-Li'
'Cui, Xiao'
'Chen, Su-Su'
'Shen, Mo-Yuan'
'Li, Chu-Wen'
'Li, Qian-Hong'
'Hu, Ming-Yuan'
'Huang, Lan-Fen'
'Deng, Hong'
_publ_section_title
;
 Copper(i)--lanthanide(iii) heterometallic metal--organic frameworks
 constructed from 3-(3-pyridyl)acrylic acid: syntheses, structures, and
 properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5547
_journal_paper_doi               10.1039/C6CE00637J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H22 Cu I N3 O8 Sm), H2 O'
_chemical_formula_sum            'C48 H46 Cu2 I2 N6 O17 Sm2'
_chemical_formula_weight         1660.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.419(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.069(4)
_cell_length_b                   9.2855(15)
_cell_length_c                   29.444(5)
_cell_measurement_reflns_used    6892
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.083
_cell_measurement_theta_min      1.969
_cell_volume                     5654.6(17)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.083
_diffrn_reflns_theta_min         1.969
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0316
_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)+(0.0229P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5146
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00637j2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7225454--7225470.cif.'
_cod_original_cell_volume        5654.6(16)
_cod_database_code               7225460
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3W-H3WA = O3W-H3WB = O3B-H3BA = O3B-H3BB = O1W-H1WA = O1W-H1WB = O2W-H2WA =
 O2W-H2WB
 0.82 with sigma of 0.01
 H3WA-H3WB = H3BA-H3BB = H1WA-H1WB = H2WA-H2WB
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3W \\sim O3B: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Sof(O3B)=Sof(H3BA)=Sof(H3BB)=0.5*(1-FVAR(2))
 Sof(O3W)=Sof(H3WA)=Sof(H3WB)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Sm1 Sm 0.22933(2) 0.01664(2) 0.48763(2) 0.02762(6) Uani 1 1 d . . . . .
Cu1 Cu 0.06147(3) 0.82038(6) 0.25221(2) 0.04769(14) Uani 1 1 d . . . . .
I1 I -0.03338(2) 0.88320(3) 0.16966(2) 0.04929(9) Uani 1 1 d . . . . .
O1W O 0.21072(14) -0.1438(3) 0.41273(10) 0.0406(7) Uani 1 1 d D . . . .
H1WA H 0.1716(6) -0.139(4) 0.3974(14) 0.061 Uiso 1 1 d DR . . . .
H1WB H 0.2251(16) -0.2268(19) 0.4172(15) 0.061 Uiso 1 1 d DR . . . .
O1 O 0.31443(13) -0.1432(3) 0.50897(10) 0.0420(7) Uani 1 1 d . . . . .
O2 O 0.35989(13) -0.3582(3) 0.52094(9) 0.0391(6) Uani 1 1 d . . . . .
O2W O 0.28958(15) 0.1111(3) 0.43830(11) 0.0450(7) Uani 1 1 d D . . . .
H2WA H 0.3016(19) 0.1950(17) 0.4441(15) 0.067 Uiso 1 1 d DR . . . .
H2WB H 0.3113(18) 0.063(3) 0.4263(16) 0.067 Uiso 1 1 d DR . . . .
O3 O 0.19684(13) 0.3029(3) 0.46257(8) 0.0360(6) Uani 1 1 d . . . . .
O4 O 0.14399(14) 0.1208(3) 0.41940(9) 0.0426(7) Uani 1 1 d . . . A 1
O5 O 0.17406(14) 0.8898(3) 0.04237(9) 0.0406(7) Uani 1 1 d . . . B 1
O6 O 0.24204(13) 1.0682(3) 0.07330(9) 0.0387(6) Uani 1 1 d . . . B 1
N1 N 0.61867(18) 0.0390(4) 0.58768(13) 0.0522(10) Uani 1 1 d . . . C 1
N2 N 0.07576(17) 0.6003(3) 0.24852(11) 0.0419(8) Uani 1 1 d . . . A 1
N3 N 0.14386(18) 0.9274(4) 0.25403(12) 0.0450(9) Uani 1 1 d . . . B 1
C1 C 0.36280(18) -0.2236(4) 0.52190(12) 0.0299(8) Uani 1 1 d . . . C 1
C2 C 0.4286(2) -0.1587(4) 0.54051(14) 0.0396(9) Uani 1 1 d . . . C 1
H2 H 0.4640 -0.2204 0.5509 0.047 Uiso 1 1 calc R . . C 1
C3 C 0.4396(2) -0.0199(4) 0.54313(14) 0.0390(9) Uani 1 1 d . . . C 1
H3 H 0.4034 0.0394 0.5327 0.047 Uiso 1 1 calc R . . C 1
C4 C 0.5023(2) 0.0526(4) 0.56064(14) 0.0394(10) Uani 1 1 d . . . C 1
C5 C 0.5064(2) 0.2018(5) 0.56382(17) 0.0565(12) Uani 1 1 d . . . C 1
H5 H 0.4692 0.2578 0.5554 0.068 Uiso 1 1 calc R . . C 1
C6 C 0.5667(3) 0.2652(5) 0.57961(19) 0.0662(14) Uani 1 1 d . . . C 1
H6 H 0.5704 0.3648 0.5828 0.079 Uiso 1 1 calc R . . C 1
C7 C 0.6203(2) 0.1832(5) 0.59050(17) 0.0612(14) Uani 1 1 d . . . C 1
H7 H 0.6603 0.2288 0.6005 0.073 Uiso 1 1 calc R . . C 1
C8 C 0.5604(2) -0.0219(5) 0.57303(15) 0.0466(11) Uani 1 1 d . . . C 1
H8 H 0.5584 -0.1219 0.5709 0.056 Uiso 1 1 calc R . . C 1
C9 C 0.15990(18) 0.2507(4) 0.42255(13) 0.0326(8) Uani 1 1 d . . . A 1
C10 C 0.1380(2) 0.3448(4) 0.37923(13) 0.0375(9) Uani 1 1 d . . . A 1
H10 H 0.1426 0.4441 0.3832 0.045 Uiso 1 1 calc R . . A 1
C11 C 0.1125(2) 0.2920(4) 0.33568(13) 0.0414(10) Uani 1 1 d . . . A 1
H11 H 0.1048 0.1934 0.3333 0.050 Uiso 1 1 calc R . . A 1
C12 C 0.0946(2) 0.3726(4) 0.29002(14) 0.0412(10) Uani 1 1 d . . . A 1
C13 C 0.0803(3) 0.3034(5) 0.24574(15) 0.0611(14) Uani 1 1 d . . . A 1
H13 H 0.0809 0.2033 0.2444 0.073 Uiso 1 1 calc R . . A 1
C14 C 0.0653(3) 0.3829(5) 0.20375(16) 0.0677(16) Uani 1 1 d . . . A 1
H14 H 0.0566 0.3376 0.1740 0.081 Uiso 1 1 calc R . . A 1
C15 C 0.0635(2) 0.5293(5) 0.20667(15) 0.0543(12) Uani 1 1 d . . . A 1
H15 H 0.0532 0.5824 0.1782 0.065 Uiso 1 1 calc R . . A 1
C16 C 0.0912(2) 0.5212(4) 0.28894(13) 0.0390(9) Uani 1 1 d . . . A 1
H16 H 0.1002 0.5694 0.3182 0.047 Uiso 1 1 calc R . . A 1
C17 C 0.2029(2) 0.9736(4) 0.07697(14) 0.0365(9) Uani 1 1 d . . . B 1
C18 C 0.1903(2) 0.9536(4) 0.12303(14) 0.0441(10) Uani 1 1 d . . . B 1
H18 H 0.1587 0.8879 0.1234 0.053 Uiso 1 1 calc R . . B 1
C19 C 0.2214(2) 1.0238(4) 0.16317(14) 0.0427(10) Uani 1 1 d . . . B 1
H19 H 0.2534 1.0877 0.1622 0.051 Uiso 1 1 calc R . . B 1
C20 C 0.2105(2) 1.0110(4) 0.20967(14) 0.0420(10) Uani 1 1 d . . . B 1
C21 C 0.2551(3) 1.0634(7) 0.25176(16) 0.0715(16) Uani 1 1 d . . . B 1
H21 H 0.2920 1.1109 0.2512 0.086 Uiso 1 1 calc R . . B 1
C22 C 0.2445(3) 1.0444(7) 0.29527(17) 0.0835(19) Uani 1 1 d . . . B 1
H22 H 0.2745 1.0772 0.3243 0.100 Uiso 1 1 calc R . . B 1
C23 C 0.1890(2) 0.9767(5) 0.29459(15) 0.0587(13) Uani 1 1 d . . . B 1
H23 H 0.1823 0.9642 0.3238 0.070 Uiso 1 1 calc R . . B 1
C24 C 0.1555(2) 0.9475(4) 0.21257(14) 0.0425(10) Uani 1 1 d . . . B 1
H24 H 0.1242 0.9165 0.1839 0.051 Uiso 1 1 calc R . . B 1
O3W O 0.052(2) 0.889(4) 0.033(2) 0.219(13) Uani 0.164(8) 1 d D U P D 1
H3WA H 0.027(12) 0.93(4) 0.044(10) 0.328 Uiso 0.164(8) 1 d DR . P D 1
H3WB H 0.063(14) 0.93(4) 0.014(9) 0.328 Uiso 0.164(8) 1 d DR . P D 1
O3B O -0.0177(11) 0.981(2) 0.0455(9) 0.208(10) Uani 0.336(8) 1 d D U P D 2
H3BA H -0.049(9) 0.99(4) 0.021(6) 0.312 Uiso 0.336(8) 1 d DR . P D 2
H3BB H 0.012(9) 0.93(3) 0.043(12) 0.312 Uiso 0.336(8) 1 d DR . P D 2
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
O1W Sm1 O3 112.11(8) . .
O1W Sm1 C9 88.77(9) . .
O1W Sm1 C17 140.92(9) . 6_566
O1 Sm1 O1W 74.44(9) . .
O1 Sm1 O2 101.22(9) . 7_546
O1 Sm1 O2W 80.37(10) . .
O1 Sm1 O3 142.92(8) . .
O1 Sm1 O3 88.21(9) . 7_556
O1 Sm1 O4 143.82(9) . .
O1 Sm1 O5 125.78(9) . 6_566
O1 Sm1 O6 74.61(9) . 6_566
O1 Sm1 C9 147.35(10) . .
O1 Sm1 C17 100.15(11) . 6_566
O2 Sm1 O1W 71.03(9) 7_546 .
O2 Sm1 O2W 138.83(9) 7_546 .
O2 Sm1 O3 115.56(8) 7_546 .
O2 Sm1 O3 146.74(8) 7_546 7_556
O2 Sm1 O4 77.64(9) 7_546 .
O2 Sm1 O5 73.32(9) 7_546 6_566
O2 Sm1 O6 73.69(9) 7_546 6_566
O2 Sm1 C9 99.34(10) 7_546 .
O2 Sm1 C17 72.30(9) 7_546 6_566
O2W Sm1 O1W 69.90(9) . .
O2W Sm1 O3 69.14(8) . .
O2W Sm1 O5 138.46(8) . 6_566
O2W Sm1 O6 142.97(10) . 6_566
O2W Sm1 C9 67.49(10) . .
O2W Sm1 C17 148.57(10) . 6_566
O3 Sm1 O1W 141.89(9) 7_556 .
O3 Sm1 O2W 73.94(9) 7_556 .
O3 Sm1 O3 63.87(10) 7_556 .
O3 Sm1 O5 75.33(9) 7_556 6_566
O3 Sm1 O6 78.38(8) 7_556 6_566
O3 Sm1 C9 88.33(10) 7_556 .
O3 Sm1 C9 25.43(8) . .
O3 Sm1 C17 95.52(9) . 6_566
O3 Sm1 C17 74.67(9) 7_556 6_566
O4 Sm1 O1W 71.05(9) . .
O4 Sm1 O2W 77.95(10) . .
O4 Sm1 O3 112.76(8) . 7_556
O4 Sm1 O3 49.14(7) . .
O4 Sm1 O5 89.02(9) . 6_566
O4 Sm1 O6 136.45(9) . 6_566
O4 Sm1 C9 24.51(9) . .
O4 Sm1 C17 113.39(11) . 6_566
O5 Sm1 O1W 142.02(9) 6_566 .
O5 Sm1 O3 72.53(8) 6_566 .
O5 Sm1 O6 51.73(8) 6_566 6_566
O5 Sm1 C9 84.42(9) 6_566 .
O5 Sm1 C17 25.84(10) 6_566 6_566
O6 Sm1 O1W 126.56(8) 6_566 .
O6 Sm1 O3 118.92(8) 6_566 .
O6 Sm1 C9 136.03(9) 6_566 .
O6 Sm1 C17 25.91(10) 6_566 6_566
C17 Sm1 C9 110.16(11) 6_566 .
I1 Cu1 Cu1 60.034(19) 2 2
I1 Cu1 Cu1 59.56(2) . 2
I1 Cu1 I1 113.41(2) 2 .
N2 Cu1 Cu1 99.66(10) . 2
N2 Cu1 I1 104.68(9) . .
N2 Cu1 I1 110.37(9) . 2
N3 Cu1 Cu1 151.09(10) . 2
N3 Cu1 I1 110.11(9) . 2
N3 Cu1 I1 108.95(9) . .
N3 Cu1 N2 109.14(14) . .
Cu1 I1 Cu1 60.41(2) 2 .
Sm1 O1W H1WA 105(3) . .
Sm1 O1W H1WB 118(3) . .
H1WA O1W H1WB 114.2(18) . .
C1 O1 Sm1 176.4(3) . .
C1 O2 Sm1 130.4(2) . 7_546
Sm1 O2W H2WA 115(3) . .
Sm1 O2W H2WB 125(3) . .
H2WA O2W H2WB 114.7(19) . .
Sm1 O3 Sm1 116.13(10) 7_556 .
C9 O3 Sm1 84.5(2) . .
C9 O3 Sm1 153.7(2) . 7_556
C9 O4 Sm1 101.9(2) . .
C17 O5 Sm1 94.8(2) . 6_565
C17 O6 Sm1 91.6(2) . 6_565
C8 N1 C7 116.5(4) . .
C15 N2 Cu1 123.2(3) . .
C16 N2 Cu1 119.3(3) . .
C16 N2 C15 117.1(3) . .
C23 N3 Cu1 124.3(3) . .
C23 N3 C24 116.3(4) . .
C24 N3 Cu1 119.4(3) . .
O1 C1 O2 124.0(3) . .
O1 C1 C2 119.4(3) . .
O2 C1 C2 116.6(3) . .
C1 C2 H2 118.1 . .
C3 C2 C1 123.8(4) . .
C3 C2 H2 118.1 . .
C2 C3 H3 116.3 . .
C2 C3 C4 127.4(4) . .
C4 C3 H3 116.3 . .
C5 C4 C3 121.0(4) . .
C8 C4 C3 122.5(4) . .
C8 C4 C5 116.5(4) . .
C4 C5 H5 120.6 . .
C6 C5 C4 118.8(5) . .
C6 C5 H5 120.6 . .
C5 C6 H6 119.9 . .
C7 C6 C5 120.1(5) . .
C7 C6 H6 119.9 . .
N1 C7 C6 123.1(4) . .
N1 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
N1 C8 C4 124.9(4) . .
N1 C8 H8 117.5 . .
C4 C8 H8 117.5 . .
O3 C9 Sm1 70.05(19) . .
O3 C9 C10 119.0(3) . .
O4 C9 Sm1 53.57(18) . .
O4 C9 O3 120.6(3) . .
O4 C9 C10 120.4(3) . .
C10 C9 Sm1 159.1(3) . .
C9 C10 H10 119.2 . .
C11 C10 C9 121.6(3) . .
C11 C10 H10 119.2 . .
C10 C11 H11 116.7 . .
C10 C11 C12 126.6(4) . .
C12 C11 H11 116.7 . .
C13 C12 C11 121.7(4) . .
C16 C12 C11 121.7(3) . .
C16 C12 C13 116.6(4) . .
C12 C13 H13 120.0 . .
C14 C13 C12 120.0(4) . .
C14 C13 H13 120.0 . .
C13 C14 H14 120.6 . .
C15 C14 C13 118.7(4) . .
C15 C14 H14 120.6 . .
N2 C15 C14 123.2(4) . .
N2 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
N2 C16 C12 124.3(4) . .
N2 C16 H16 117.9 . .
C12 C16 H16 117.9 . .
O5 C17 Sm1 59.33(19) . 6_565
O5 C17 C18 117.1(4) . .
O6 C17 Sm1 62.53(18) . 6_565
O6 C17 O5 121.8(3) . .
O6 C17 C18 121.0(4) . .
C18 C17 Sm1 174.6(3) . 6_565
C17 C18 H18 118.2 . .
C19 C18 C17 123.5(4) . .
C19 C18 H18 118.2 . .
C18 C19 H19 116.9 . .
C18 C19 C20 126.2(4) . .
C20 C19 H19 116.9 . .
C21 C20 C19 120.7(4) . .
C21 C20 C24 117.7(4) . .
C24 C20 C19 121.6(4) . .
C20 C21 H21 120.4 . .
C20 C21 C22 119.1(5) . .
C22 C21 H21 120.4 . .
C21 C22 H22 120.6 . .
C23 C22 C21 118.8(5) . .
C23 C22 H22 120.6 . .
N3 C23 C22 123.5(4) . .
N3 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
N3 C24 C20 124.5(4) . .
N3 C24 H24 117.8 . .
C20 C24 H24 117.8 . .
H3WA O3W H3WB 116(2) . .
H3BA O3B H3BB 116(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1W 2.573(3) .
Sm1 O1 2.302(3) .
Sm1 O2 2.400(3) 7_546
Sm1 O2W 2.448(3) .
Sm1 O3 2.784(2) .
Sm1 O3 2.439(2) 7_556
Sm1 O4 2.425(3) .
Sm1 O5 2.493(3) 6_566
Sm1 O6 2.563(2) 6_566
Sm1 C9 2.949(4) .
Sm1 C17 2.888(4) 6_566
Cu1 Cu1 2.6708(12) 2
Cu1 I1 2.6609(7) .
Cu1 I1 2.6482(7) 2
Cu1 N2 2.076(3) .
Cu1 N3 2.056(4) .
I1 Cu1 2.6481(7) 2
O1W H1WA 0.825(10) .
O1W H1WB 0.826(10) .
O1 C1 1.248(4) .
O2 Sm1 2.400(2) 7_546
O2 C1 1.251(4) .
O2W H2WA 0.821(10) .
O2W H2WB 0.821(10) .
O3 Sm1 2.438(2) 7_556
O3 C9 1.272(4) .
O4 C9 1.250(4) .
O5 Sm1 2.493(3) 6_565
O5 C17 1.263(5) .
O6 Sm1 2.563(2) 6_565
O6 C17 1.262(5) .
N1 C7 1.342(6) .
N1 C8 1.332(5) .
N2 C15 1.339(5) .
N2 C16 1.338(4) .
N3 C23 1.341(5) .
N3 C24 1.345(5) .
C1 C2 1.490(5) .
C2 H2 0.9300 .
C2 C3 1.309(5) .
C3 H3 0.9300 .
C3 C4 1.461(5) .
C4 C5 1.389(6) .
C4 C8 1.389(6) .
C5 H5 0.9300 .
C5 C6 1.379(6) .
C6 H6 0.9300 .
C6 C7 1.349(7) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.481(5) .
C10 H10 0.9300 .
C10 C11 1.303(5) .
C11 H11 0.9300 .
C11 C12 1.467(5) .
C12 C13 1.387(5) .
C12 C16 1.382(5) .
C13 H13 0.9300 .
C13 C14 1.378(6) .
C14 H14 0.9300 .
C14 C15 1.363(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 Sm1 2.888(4) 6_565
C17 C18 1.488(5) .
C18 H18 0.9300 .
C18 C19 1.314(6) .
C19 H19 0.9300 .
C19 C20 1.476(5) .
C20 C21 1.375(6) .
C20 C24 1.379(6) .
C21 H21 0.9300 .
C21 C22 1.392(6) .
C22 H22 0.9300 .
C22 C23 1.371(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
O3W H3WA 0.820(10) .
O3W H3WB 0.820(10) .
O3B H3BA 0.820(10) .
O3B H3BB 0.820(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA I1 0.825(10) 3.007(12) 3.826(3) 173(4) 2_545
O1W H1WB O6 0.826(10) 2.022(11) 2.848(4) 178(4) 4_535
O2W H2WA O5 0.821(10) 1.890(10) 2.711(3) 178(4) 4_545
O2W H2WB N1 0.821(10) 1.973(16) 2.776(5) 166(5) 5_656
C2 H2 O3W 0.93 2.68 3.52(4) 151.4 8_556
C16 H16 I1 0.93 3.34 3.936(4) 124.0 2
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
Sm1 O2 C1 O1 -14.6(5) 7_546
Sm1 O2 C1 C2 164.4(2) 7_546
Sm1 O3 C9 Sm1 143.6(5) 7_556
Sm1 O3 C9 O4 162.2(4) 7_556
Sm1 O3 C9 O4 18.5(4) .
Sm1 O3 C9 C10 -159.2(3) .
Sm1 O3 C9 C10 -15.5(8) 7_556
Sm1 O4 C9 O3 -21.8(4) .
Sm1 O4 C9 C10 155.9(3) .
Sm1 O5 C17 O6 3.0(4) 6_565
Sm1 O5 C17 C18 -175.3(3) 6_565
Sm1 O6 C17 O5 -2.9(4) 6_565
Sm1 O6 C17 C18 175.3(3) 6_565
Sm1 C9 C10 C11 53.9(9) .
Cu1 N2 C15 C14 -171.8(4) .
Cu1 N2 C16 C12 172.4(3) .
Cu1 N3 C23 C22 178.2(4) .
Cu1 N3 C24 C20 -176.5(3) .
O1 C1 C2 C3 -1.9(6) .
O2 C1 C2 C3 179.1(4) .
O3 C9 C10 C11 164.7(4) .
O4 C9 C10 C11 -13.0(6) .
O5 C17 C18 C19 173.4(4) .
O6 C17 C18 C19 -4.9(6) .
C1 C2 C3 C4 -179.8(4) .
C2 C3 C4 C5 -176.4(4) .
C2 C3 C4 C8 6.2(6) .
C3 C4 C5 C6 -178.7(4) .
C3 C4 C8 N1 177.7(4) .
C4 C5 C6 C7 1.7(7) .
C5 C4 C8 N1 0.3(6) .
C5 C6 C7 N1 -1.3(8) .
C7 N1 C8 C4 0.1(6) .
C8 N1 C7 C6 0.4(7) .
C8 C4 C5 C6 -1.2(6) .
C9 C10 C11 C12 -173.9(4) .
C10 C11 C12 C13 166.5(5) .
C10 C11 C12 C16 -13.6(7) .
C11 C12 C13 C14 -178.4(5) .
C11 C12 C16 N2 179.4(4) .
C12 C13 C14 C15 -1.4(8) .
C13 C12 C16 N2 -0.7(7) .
C13 C14 C15 N2 0.2(8) .
C15 N2 C16 C12 -0.5(6) .
C16 N2 C15 C14 0.8(7) .
C16 C12 C13 C14 1.7(7) .
C17 C18 C19 C20 178.8(4) .
C18 C19 C20 C21 164.9(5) .
C18 C19 C20 C24 -15.6(7) .
C19 C20 C21 C22 -177.5(5) .
C19 C20 C24 N3 177.2(4) .
C20 C21 C22 C23 -1.4(9) .
C21 C20 C24 N3 -3.3(7) .
C21 C22 C23 N3 -0.2(9) .
C23 N3 C24 C20 1.7(6) .
C24 N3 C23 C22 0.1(7) .
C24 C20 C21 C22 3.0(8) .
