#------------------------------------------------------------------------------
#$Date: 2018-11-23 05:59:13 +0200 (Fri, 23 Nov 2018) $
#$Revision: 212141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/27/2242757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242757
loop_
_publ_author_name
'Sarr, Mamour'
'Diop, Mayoro'
'Thiam, Elhadj Ibrahima'
'Gaye, Mohamed'
'Barry, Aliou Hamady'
'Orton, James B.'
'Coles, Simon J.'
_publ_section_title
;
 A new co-crystal dinuclear/trinuclear
 ZnII--ZnII/ZnII--SmIII--ZnII complex with a salen-type Schiff
 base ligand
;
_journal_coeditor_code           EX2013
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1862
_journal_page_last               1866
_journal_paper_doi               10.1107/S2056989018016109
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
[Zn2 (C52 H50 N8 O10 S2 Sm)] [(Zn2 (C25 H18 N5 O4 S3)] , C3 H7 N O, 0.32H2 O
;
_chemical_formula_moiety
;
[Sm Zn2 (C22 H18 N2 O4)2 (N C S)2 (C3 H7 N O)2]\
[Zn2 (C22 H18 N2 O4) (N C S)3], C3 H7 N O, 0.32H2 O
;
_chemical_formula_sum            'C80 H75.64 N14 O15.32 S5 Sm Zn4'
_chemical_formula_weight         2050.43
_chemical_name_systematic
;Bis{μ₂-6,6'-dimethoxy-2,2'-[phenylene-1,2-diylbis(nitrilomethanylylidene)]diphenolato}-1κ⁴O,N,N',O':2κ³O,O',O⁶;2κ³O,O',O⁶:3κ⁴O,N,N',O'-bis(dimethylformamide-2κO)dithiocyanato-1κN,3κN-2-samarium(III)-1,3-dizinc(II)
{μ₂-6,6'-dimethoxy-2,2'-[phenylene-1,2-diylbis(nitrilomethanylylidene)]diphenolato-1κ⁴O,N,N',O':2κ²O,O'}trithiocyanato-1κN;2κ²N,N-dizinc(II)
dimethylformamide monosolvate 1.32-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.7754(5)
_cell_angle_beta                 104.1999(6)
_cell_angle_gamma                100.9287(5)
_cell_formula_units_Z            2
_cell_length_a                   14.76937(9)
_cell_length_b                   15.57623(10)
_cell_length_c                   19.28129(13)
_cell_measurement_reflns_used    217952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9050
_cell_measurement_theta_min      2.1770
_cell_volume                     4182.75(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;Rigaku FRE+ equipped with VHF Varimax confocal mirrors, an AFC12
 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            381624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.849
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.169
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         19170
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0242
_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)+(0.0211P)²+5.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                18483
_reflns_number_total             19170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2013sup1.cif
_cod_data_source_block           I
_cod_database_code               2242757
_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.47788(14) 0.28188(13) 1.04840(11) 0.0234(4) Uani d 1 . .
H H1A 0.491216 0.223269 1.039509 0.035 Uiso calc 1 . .
H H1B 0.440589 0.281503 1.084026 0.035 Uiso calc 1 . .
H H1C 0.538343 0.325565 1.066878 0.035 Uiso calc 1 . .
C C2 0.35372(12) 0.40497(12) 0.91731(10) 0.0163(3) Uani d 1 . .
C C3 0.39956(13) 0.38428(12) 0.98574(10) 0.0173(3) Uani d 1 . .
C C4 0.41594(13) 0.44118(13) 1.04845(10) 0.0202(4) Uani d 1 . .
H H4 0.447296 0.425959 1.093454 0.024 Uiso calc 1 . .
C C5 0.38637(14) 0.52140(13) 1.04576(11) 0.0226(4) Uani d 1 . .
H H5 0.395746 0.559797 1.089062 0.027 Uiso calc 1 . .
C C6 0.34397(13) 0.54428(12) 0.98067(11) 0.0203(4) Uani d 1 . .
H H6 0.323774 0.598652 0.979282 0.024 Uiso calc 1 . .
C C7 0.32954(12) 0.48859(12) 0.91529(10) 0.0175(3) Uani d 1 . .
C C8 0.29304(13) 0.52442(12) 0.85001(10) 0.0192(4) Uani d 1 . .
H H8 0.266496 0.574909 0.854613 0.023 Uiso calc 1 . .
C C9 0.26062(14) 0.53571(13) 0.72522(11) 0.0231(4) Uani d 1 . .
C C10 0.25789(18) 0.62528(15) 0.72943(13) 0.0338(5) Uani d 1 . .
H H10 0.277159 0.661216 0.775038 0.041 Uiso calc 1 . .
C C11 0.2271(2) 0.66125(16) 0.66710(14) 0.0393(6) Uani d 1 . .
H H11 0.226179 0.722250 0.669859 0.047 Uiso calc 1 . .
C C12 0.19754(18) 0.60888(16) 0.60061(13) 0.0352(5) Uani d 1 . .
H H12 0.174177 0.633715 0.558188 0.042 Uiso calc 1 . .
C C13 0.20176(16) 0.52053(15) 0.59538(12) 0.0291(4) Uani d 1 . .
H H13 0.181865 0.485229 0.549469 0.035 Uiso calc 1 . .
C C14 0.23524(14) 0.48334(13) 0.65759(11) 0.0225(4) Uani d 1 . .
C C15 0.21799(14) 0.33654(14) 0.60309(10) 0.0230(4) Uani d 1 . .
H H15 0.186779 0.353629 0.558842 0.028 Uiso calc 1 . .
C C16 0.22727(14) 0.24583(13) 0.60267(10) 0.0213(4) Uani d 1 . .
C C17 0.20302(15) 0.19239(15) 0.53515(10) 0.0253(4) Uani d 1 . .
H H17 0.185879 0.217950 0.492077 0.030 Uiso calc 1 . .
C C18 0.20380(15) 0.10436(15) 0.53072(11) 0.0260(4) Uani d 1 . .
H H18 0.188572 0.069887 0.484727 0.031 Uiso calc 1 . .
C C19 0.22688(14) 0.06467(13) 0.59352(10) 0.0218(4) Uani d 1 . .
H H19 0.227046 0.003518 0.590431 0.026 Uiso calc 1 . .
C C20 0.24932(13) 0.11582(12) 0.65979(10) 0.0181(3) Uani d 1 . .
C C21 0.25185(13) 0.20688(12) 0.66623(10) 0.0178(3) Uani d 1 . .
C C22 0.27917(16) -0.00449(13) 0.72560(11) 0.0246(4) Uani d 1 . .
H H22A 0.299045 -0.016821 0.775448 0.037 Uiso calc 1 . .
H H22B 0.328112 -0.012850 0.700909 0.037 Uiso calc 1 . .
H H22C 0.218325 -0.044851 0.700303 0.037 Uiso calc 1 . .
C C31 0.32608(16) 0.03342(14) 0.96039(12) 0.0272(4) Uani d 1 . .
H H31A 0.334181 0.013293 0.913207 0.041 Uiso calc 1 . .
H H31B 0.281165 -0.012632 0.974032 0.041 Uiso calc 1 . .
H H31C 0.388050 0.045749 0.996648 0.041 Uiso calc 1 . .
C C32 0.23365(13) 0.22423(12) 1.00721(10) 0.0173(3) Uani d 1 . .
C C33 0.27561(13) 0.15082(13) 1.01867(10) 0.0194(4) Uani d 1 . .
C C34 0.30241(14) 0.12524(14) 1.08608(11) 0.0237(4) Uani d 1 . .
H H34 0.327948 0.073914 1.091930 0.028 Uiso calc 1 . .
C C35 0.29158(15) 0.17583(15) 1.14596(11) 0.0266(4) Uani d 1 . .
H H35 0.308912 0.158332 1.192586 0.032 Uiso calc 1 . .
C C36 0.25608(14) 0.25030(14) 1.13726(10) 0.0254(4) Uani d 1 . .
H H36 0.251603 0.285339 1.178524 0.030 Uiso calc 1 . .
C C37 0.22583(13) 0.27649(13) 1.06822(10) 0.0202(4) Uani d 1 . .
C C38 0.19608(14) 0.35980(13) 1.06429(10) 0.0226(4) Uani d 1 . .
H H38 0.210236 0.399065 1.107828 0.027 Uiso calc 1 . .
C C39 0.13107(13) 0.46871(13) 1.00127(11) 0.0219(4) Uani d 1 . .
C C40 0.14305(15) 0.53108(14) 1.06130(13) 0.0288(4) Uani d 1 . .
H H40 0.164081 0.516947 1.108763 0.035 Uiso calc 1 . .
C C41 0.12407(16) 0.61338(15) 1.05102(14) 0.0337(5) Uani d 1 . .
H H41 0.131615 0.655590 1.091666 0.040 Uiso calc 1 . .
C C42 0.09435(16) 0.63475(15) 0.98244(14) 0.0345(5) Uani d 1 . .
H H42 0.083192 0.692073 0.976254 0.041 Uiso calc 1 . .
C C43 0.08054(15) 0.57354(14) 0.92236(13) 0.0295(4) Uani d 1 . .
H H43 0.059203 0.588534 0.875224 0.035 Uiso calc 1 . .
C C44 0.09821(13) 0.48952(13) 0.93150(11) 0.0225(4) Uani d 1 . .
C C45 0.06749(14) 0.43569(13) 0.80713(11) 0.0230(4) Uani d 1 . .
H H45 0.065584 0.494387 0.797918 0.028 Uiso calc 1 . .
C C46 0.05095(14) 0.36976(13) 0.74565(11) 0.0220(4) Uani d 1 . .
C C47 0.00884(16) 0.39196(15) 0.67714(12) 0.0292(4) Uani d 1 . .
H H47 -0.001569 0.449921 0.673269 0.035 Uiso calc 1 . .
C C48 -0.01701(16) 0.33123(17) 0.61657(12) 0.0332(5) Uani d 1 . .
H H48 -0.045509 0.347113 0.571068 0.040 Uiso calc 1 . .
C C49 -0.00170(15) 0.24575(16) 0.62125(11) 0.0290(4) Uani d 1 . .
H H49 -0.021575 0.203148 0.579247 0.035 Uiso calc 1 . .
C C50 0.04234(14) 0.22333(14) 0.68703(10) 0.0222(4) Uani d 1 . .
C C51 0.07168(13) 0.28513(13) 0.75038(10) 0.0186(4) Uani d 1 . .
C C52 0.01779(16) 0.07149(16) 0.64128(13) 0.0334(5) Uani d 1 . .
H H52A 0.041190 0.083384 0.598912 0.050 Uiso calc 1 . .
H H52B -0.051725 0.065734 0.628769 0.050 Uiso calc 1 . .
H H52C 0.033356 0.016528 0.656932 0.050 Uiso calc 1 . .
C C61 0.5946(2) 1.04315(18) 0.77533(12) 0.0451(7) Uani d 1 . .
H H61A 0.651492 1.087975 0.776329 0.068 Uiso calc 1 . .
H H61B 0.613469 0.998703 0.805712 0.068 Uiso calc 1 . .
H H61C 0.549523 1.071190 0.793689 0.068 Uiso calc 1 . .
C C62 0.45184(14) 1.00189(13) 0.58964(10) 0.0207(4) Uani d 1 . .
C C63 0.51311(14) 1.05321(14) 0.65420(11) 0.0239(4) Uani d 1 . .
C C64 0.53124(15) 1.14368(14) 0.66317(12) 0.0271(4) Uani d 1 . .
H H64 0.569312 1.176545 0.707936 0.033 Uiso calc 1 . .
C C65 0.49331(16) 1.18724(14) 0.60597(12) 0.0285(4) Uani d 1 . .
H H65 0.504546 1.249856 0.612180 0.034 Uiso calc 1 . .
C C66 0.43987(15) 1.13970(14) 0.54088(12) 0.0261(4) Uani d 1 . .
H H66 0.418122 1.169986 0.501405 0.031 Uiso calc 1 . .
C C67 0.41665(14) 1.04641(13) 0.53161(11) 0.0215(4) Uani d 1 . .
C C68 0.35884(14) 1.00181(13) 0.46112(11) 0.0222(4) Uani d 1 . .
H H68 0.351414 1.035837 0.422254 0.027 Uiso calc 1 . .
C C69 0.26370(14) 0.87812(14) 0.37728(10) 0.0226(4) Uani d 1 . .
C C70 0.22243(16) 0.92248(16) 0.32200(11) 0.0293(4) Uani d 1 . .
H H70 0.229898 0.984743 0.329941 0.035 Uiso calc 1 . .
C C71 0.17050(17) 0.87523(17) 0.25547(12) 0.0344(5) Uani d 1 . .
H H71 0.142465 0.905339 0.217773 0.041 Uiso calc 1 . .
C C72 0.15917(16) 0.78435(16) 0.24355(12) 0.0319(5) Uani d 1 . .
H H72 0.123988 0.752733 0.197577 0.038 Uiso calc 1 . .
C C73 0.19858(14) 0.73949(15) 0.29790(11) 0.0265(4) Uani d 1 . .
H H73 0.190194 0.677168 0.289380 0.032 Uiso calc 1 . .
C C74 0.25078(14) 0.78568(14) 0.36542(10) 0.0224(4) Uani d 1 . .
C C75 0.30916(14) 0.66808(14) 0.41934(11) 0.0244(4) Uani d 1 . .
H H75 0.294017 0.637218 0.371930 0.029 Uiso calc 1 . .
C C76 0.35154(15) 0.62422(14) 0.47861(11) 0.0244(4) Uani d 1 . .
C C77 0.35354(16) 0.53432(15) 0.46215(12) 0.0304(5) Uani d 1 . .
H H77 0.327367 0.505985 0.413826 0.036 Uiso calc 1 . .
C C78 0.39237(17) 0.48743(15) 0.51437(13) 0.0343(5) Uani d 1 . .
H H78 0.390680 0.426635 0.502367 0.041 Uiso calc 1 . .
C C79 0.43454(16) 0.52873(14) 0.58538(13) 0.0302(5) Uani d 1 . .
H H79 0.462072 0.496328 0.621501 0.036 Uiso calc 1 . .
C C80 0.43585(15) 0.61642(14) 0.60247(11) 0.0257(4) Uani d 1 . .
C C81 0.39344(14) 0.66613(13) 0.55010(11) 0.0239(4) Uani d 1 . .
C C82 0.52080(18) 0.62428(16) 0.72639(13) 0.0365(5) Uani d 1 . .
H H82A 0.573459 0.602533 0.713608 0.055 Uiso calc 1 . .
H H82B 0.474809 0.574719 0.734843 0.055 Uiso calc 1 . .
H H82C 0.546158 0.667221 0.770334 0.055 Uiso calc 1 . .
C C91 0.48768(15) 0.21332(13) 0.86469(11) 0.0244(4) Uani d 1 . .
H H91 0.487373 0.264835 0.841573 0.029 Uiso calc 1 . .
C C92 0.5778(2) 0.1232(2) 0.93742(13) 0.0433(7) Uani d 1 . .
H H92A 0.592493 0.142763 0.989351 0.065 Uiso calc 1 . .
H H92B 0.628646 0.095895 0.927387 0.065 Uiso calc 1 . .
H H92C 0.516687 0.079954 0.921885 0.065 Uiso calc 1 . .
C C93 0.66121(18) 0.25655(18) 0.9000(2) 0.0573(9) Uani d 1 . .
H H93A 0.648782 0.303536 0.870560 0.086 Uiso calc 1 . .
H H93B 0.701183 0.222644 0.880642 0.086 Uiso calc 1 . .
H H93C 0.694468 0.282697 0.949917 0.086 Uiso calc 1 . .
C C101 0.07480(14) 0.02528(14) 0.84680(11) 0.0247(4) Uani d 1 . .
H H101 0.043799 0.067091 0.864475 0.030 Uiso calc 1 . .
C C102 0.0824(2) -0.12585(17) 0.81992(19) 0.0544(8) Uani d 1 . .
H H10A 0.040705 -0.157291 0.773556 0.082 Uiso calc 1 . .
H H10B 0.090995 -0.167595 0.855051 0.082 Uiso calc 1 . .
H H10C 0.144704 -0.098456 0.813532 0.082 Uiso calc 1 . .
C C103 -0.0466(2) -0.0882(2) 0.86993(17) 0.0514(7) Uani d 1 . .
H H10D -0.067862 -0.036988 0.888074 0.077 Uiso calc 1 . .
H H10E -0.032022 -0.124630 0.908563 0.077 Uiso calc 1 . .
H H10F -0.097489 -0.123217 0.829274 0.077 Uiso calc 1 . .
C C110 -0.0162(2) 0.34916(18) 0.28550(16) 0.0479(7) Uani d 1 . .
H H110 -0.054878 0.326883 0.315544 0.057 Uiso calc 1 . .
C C111 0.1395(3) 0.4214(3) 0.2762(2) 0.0765(12) Uani d 1 . .
H H11A 0.199011 0.400565 0.291166 0.115 Uiso calc 1 . .
H H11B 0.153809 0.486088 0.284269 0.115 Uiso calc 1 . .
H H11C 0.109420 0.400721 0.224752 0.115 Uiso calc 1 . .
C C112 0.1110(2) 0.3983(2) 0.39459(16) 0.0572(8) Uani d 1 . .
H H11D 0.162972 0.366962 0.407982 0.086 Uiso calc 1 . .
H H11E 0.058861 0.373820 0.415257 0.086 Uiso calc 1 . .
H H11F 0.134829 0.461119 0.413244 0.086 Uiso calc 1 . .
C C121 0.54729(15) 0.41108(14) 0.75563(10) 0.0245(4) Uani d 1 . .
C C131 -0.07003(13) 0.16694(13) 0.93407(10) 0.0202(4) Uani d 1 . .
C C141 0.13318(15) 0.82477(13) 0.56942(10) 0.0228(4) Uani d 1 . .
C C151 0.69896(19) 0.82208(17) 0.66168(11) 0.0350(5) Uani d 1 . .
C C161 0.4141(6) 0.8390(5) 0.7919(4) 0.0362(17) Uani d 0.680(4) A 1
C C961 0.4396(10) 0.8561(10) 0.7940(8) 0.020(2) Uani d 0.320(4) A 2
N N1 0.24878(12) 0.39575(11) 0.65877(9) 0.0203(3) Uani d 1 . .
N N2 0.29349(11) 0.49364(10) 0.78619(9) 0.0195(3) Uani d 1 . .
N N31 0.08461(11) 0.42159(10) 0.87339(9) 0.0194(3) Uani d 1 . .
N N32 0.15182(11) 0.38385(10) 1.00570(9) 0.0200(3) Uani d 1 . .
N N51 0.29036(12) 0.74530(11) 0.42560(9) 0.0214(3) Uani d 1 . .
N N52 0.31698(11) 0.91976(11) 0.44740(9) 0.0208(3) Uani d 1 . .
N N91 0.57117(13) 0.19849(12) 0.89834(10) 0.0289(4) Uani d 1 . .
N N101 0.03909(13) -0.05827(12) 0.84590(10) 0.0296(4) Uani d 1 . .
N N110 0.07606(17) 0.38786(15) 0.31729(12) 0.0433(5) Uani d 1 . .
N N121 0.46702(12) 0.39695(11) 0.75462(10) 0.0245(3) Uani d 1 . .
N N131 -0.01118(11) 0.21749(10) 0.92008(9) 0.0195(3) Uani d 1 . .
N N141 0.20378(13) 0.82501(12) 0.55333(9) 0.0258(4) Uani d 1 . .
N N151 0.62234(14) 0.83099(13) 0.65747(10) 0.0305(4) Uani d 1 . .
N N161 0.45048(16) 0.83626(13) 0.74264(10) 0.0349(4) Uani d 1 . .
O O1 0.42459(9) 0.30425(9) 0.98237(7) 0.0192(3) Uani d 1 . .
O O2 0.33573(9) 0.34532(8) 0.85947(7) 0.0166(2) Uani d 1 . .
O O3 0.27275(9) 0.24984(8) 0.73285(7) 0.0175(2) Uani d 1 . .
O O4 0.26748(10) 0.08498(8) 0.72583(7) 0.0192(3) Uani d 1 . .
O O31 0.28939(10) 0.11197(9) 0.95643(7) 0.0216(3) Uani d 1 . .
O O32 0.20855(9) 0.24163(8) 0.94012(7) 0.0166(2) Uani d 1 . .
O O33 0.11769(9) 0.26091(9) 0.81137(7) 0.0183(3) Uani d 1 . .
O O34 0.06243(10) 0.14280(10) 0.69857(8) 0.0251(3) Uani d 1 . .
O O61 0.55042(12) 1.00204(10) 0.70337(8) 0.0321(3) Uani d 1 . .
O O62 0.43286(10) 0.91519(9) 0.58715(7) 0.0248(3) Uani d 1 . .
O O63 0.39607(11) 0.74948(9) 0.57098(8) 0.0268(3) Uani d 1 . .
O O64 0.47437(12) 0.66543(10) 0.66895(8) 0.0304(3) Uani d 1 . .
O O91 0.40942(10) 0.16447(9) 0.86118(7) 0.0212(3) Uani d 1 . .
O O101 0.14673(10) 0.05369(9) 0.82604(8) 0.0239(3) Uani d 1 . .
O O110 -0.05398(19) 0.34068(16) 0.21991(13) 0.0669(6) Uani d 1 . .
O O971 0.2471(4) 0.7241(3) 0.8914(3) 0.0312(13) Uani d 0.320(4) A 2
H H97A 0.191678 0.713560 0.859708 0.047 Uiso d 0.320(4) A 2
H H97B 0.286528 0.765421 0.879411 0.047 Uiso d 0.320(4) A 2
S S121 0.66030(4) 0.43263(6) 0.75822(3) 0.04730(18) Uani d 1 . .
S S131 -0.15358(5) 0.09592(4) 0.95208(4) 0.04343(15) Uani d 1 . .
S S141 0.03489(4) 0.82561(4) 0.59226(4) 0.03809(13) Uani d 1 . .
S S151 0.80856(6) 0.81383(8) 0.66793(4) 0.0716(3) Uani d 1 . .
S S161 0.36571(19) 0.84272(15) 0.85955(6) 0.0601(7) Uani d 0.680(4) A 1
S S961 0.41791(18) 0.88705(18) 0.86980(10) 0.0261(6) Uani d 0.320(4) A 2
Sm Sm1 0.25154(2) 0.19066(2) 0.83656(2) 0.01485(3) Uani d 1 . .
Zn Zn1 0.33194(2) 0.37866(2) 0.75889(2) 0.01671(4) Uani d 1 . .
Zn Zn31 0.09979(2) 0.30267(2) 0.90801(2) 0.01559(4) Uani d 1 . .
Zn Zn61 0.48983(2) 0.83366(2) 0.65355(2) 0.02684(5) Uani d 1 . .
Zn Zn62 0.31979(2) 0.83012(2) 0.51943(2) 0.02048(5) Uani d 1 . .
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'
S S 0.1246 0.1234 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 5 0.0847
2 0 -5 0.0847
5 0 2 0.1321
-5 2 -2 0.1014
-2 5 0 0.0899
2 -5 0 0.0899
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
H1A C1 H1B 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
O1 C1 H1A 109.5 ?
O1 C1 H1B 109.5 ?
O1 C1 H1C 109.5 ?
C7 C2 C3 117.35(16) ?
O2 C2 C3 118.66(16) ?
O2 C2 C7 123.99(16) ?
C4 C3 C2 121.73(17) ?
O1 C3 C2 113.53(16) ?
O1 C3 C4 124.74(17) ?
C3 C4 H4 120.0 ?
C3 C4 C5 120.00(18) ?
C5 C4 H4 120.0 ?
C4 C5 H5 120.1 ?
C6 C5 C4 119.80(18) ?
C6 C5 H5 120.1 ?
C5 C6 H6 119.3 ?
C5 C6 C7 121.31(18) ?
C7 C6 H6 119.3 ?
C2 C7 C8 124.65(17) ?
C6 C7 C2 119.60(17) ?
C6 C7 C8 115.71(17) ?
C7 C8 H8 117.3 ?
N2 C8 C7 125.39(17) ?
N2 C8 H8 117.3 ?
C10 C9 C14 120.05(18) ?
C10 C9 N2 123.68(19) ?
C14 C9 N2 116.17(17) ?
C9 C10 H10 120.1 ?
C11 C10 C9 119.8(2) ?
C11 C10 H10 120.1 ?
C10 C11 H11 119.8 ?
C10 C11 C12 120.3(2) ?
C12 C11 H11 119.8 ?
C11 C12 H12 119.7 ?
C11 C12 C13 120.6(2) ?
C13 C12 H12 119.7 ?
C12 C13 H13 120.0 ?
C12 C13 C14 120.1(2) ?
C14 C13 H13 120.0 ?
C9 C14 N1 115.65(17) ?
C13 C14 C9 119.10(19) ?
C13 C14 N1 125.23(19) ?
C16 C15 H15 117.6 ?
N1 C15 H15 117.6 ?
N1 C15 C16 124.87(17) ?
C17 C16 C15 117.83(17) ?
C21 C16 C15 123.11(17) ?
C21 C16 C17 118.86(18) ?
C16 C17 H17 119.4 ?
C18 C17 C16 121.11(18) ?
C18 C17 H17 119.4 ?
C17 C18 H18 119.7 ?
C17 C18 C19 120.54(18) ?
C19 C18 H18 119.7 ?
C18 C19 H19 120.5 ?
C20 C19 C18 118.94(18) ?
C20 C19 H19 120.5 ?
C19 C20 C21 121.94(17) ?
C19 C20 O4 125.38(17) ?
O4 C20 C21 112.63(15) ?
C20 C21 C16 118.57(17) ?
O3 C21 C16 124.27(17) ?
O3 C21 C20 117.06(16) ?
H22A C22 H22B 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
O4 C22 H22A 109.5 ?
O4 C22 H22B 109.5 ?
O4 C22 H22C 109.5 ?
H31A C31 H31B 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
O31 C31 H31A 109.5 ?
O31 C31 H31B 109.5 ?
O31 C31 H31C 109.5 ?
C33 C32 C37 118.09(17) ?
O32 C32 C33 117.14(16) ?
O32 C32 C37 124.68(17) ?
C34 C33 C32 122.15(18) ?
O31 C33 C32 112.33(15) ?
O31 C33 C34 125.46(18) ?
C33 C34 H34 120.4 ?
C33 C34 C35 119.25(19) ?
C35 C34 H34 120.4 ?
C34 C35 H35 120.0 ?
C36 C35 C34 120.03(18) ?
C36 C35 H35 120.0 ?
C35 C36 H36 119.2 ?
C35 C36 C37 121.59(19) ?
C37 C36 H36 119.2 ?
C32 C37 C36 118.72(18) ?
C32 C37 C38 123.00(17) ?
C36 C37 C38 118.06(18) ?
C37 C38 H38 118.0 ?
N32 C38 C37 124.09(17) ?
N32 C38 H38 118.0 ?
C40 C39 C44 119.82(19) ?
C40 C39 N32 124.1(2) ?
C44 C39 N32 116.04(17) ?
C39 C40 H40 120.2 ?
C41 C40 C39 119.6(2) ?
C41 C40 H40 120.2 ?
C40 C41 H41 119.7 ?
C42 C41 C40 120.6(2) ?
C42 C41 H41 119.7 ?
C41 C42 H42 119.6 ?
C41 C42 C43 120.7(2) ?
C43 C42 H42 119.6 ?
C42 C43 H43 120.2 ?
C42 C43 C44 119.6(2) ?
C44 C43 H43 120.2 ?
C39 C44 N31 116.47(17) ?
C43 C44 C39 119.62(19) ?
C43 C44 N31 123.9(2) ?
C46 C45 H45 117.3 ?
N31 C45 H45 117.3 ?
N31 C45 C46 125.38(18) ?
C47 C46 C45 116.73(18) ?
C51 C46 C45 124.06(17) ?
C51 C46 C47 119.19(19) ?
C46 C47 H47 119.5 ?
C48 C47 C46 120.9(2) ?
C48 C47 H47 119.5 ?
C47 C48 H48 119.9 ?
C47 C48 C49 120.27(19) ?
C49 C48 H48 119.9 ?
C48 C49 H49 120.0 ?
C50 C49 C48 119.9(2) ?
C50 C49 H49 120.0 ?
C49 C50 C51 121.15(19) ?
O34 C50 C49 125.60(19) ?
O34 C50 C51 113.25(16) ?
C50 C51 C46 118.34(17) ?
O33 C51 C46 123.33(17) ?
O33 C51 C50 118.33(17) ?
H52A C52 H52B 109.5 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
O34 C52 H52A 109.5 ?
O34 C52 H52B 109.5 ?
O34 C52 H52C 109.5 ?
H61A C61 H61B 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
O61 C61 H61A 109.5 ?
O61 C61 H61B 109.5 ?
O61 C61 H61C 109.5 ?
C67 C62 C63 118.03(18) ?
O62 C62 C63 117.98(17) ?
O62 C62 C67 123.98(17) ?
C64 C63 C62 121.73(19) ?
O61 C63 C62 112.25(18) ?
O61 C63 C64 126.02(19) ?
C63 C64 H64 120.2 ?
C63 C64 C65 119.57(19) ?
C65 C64 H64 120.2 ?
C64 C65 H65 119.9 ?
C66 C65 C64 120.1(2) ?
C66 C65 H65 119.9 ?
C65 C66 H66 119.4 ?
C65 C66 C67 121.1(2) ?
C67 C66 H66 119.4 ?
C62 C67 C66 119.13(18) ?
C62 C67 C68 123.64(18) ?
C66 C67 C68 117.22(18) ?
C67 C68 H68 117.6 ?
N52 C68 C67 124.86(18) ?
N52 C68 H68 117.6 ?
C70 C69 C74 119.76(19) ?
C70 C69 N52 124.25(19) ?
C74 C69 N52 115.97(17) ?
C69 C70 H70 120.2 ?
C71 C70 C69 119.7(2) ?
C71 C70 H70 120.2 ?
C70 C71 H71 119.8 ?
C72 C71 C70 120.5(2) ?
C72 C71 H71 119.8 ?
C71 C72 H72 119.7 ?
C73 C72 C71 120.5(2) ?
C73 C72 H72 119.7 ?
C72 C73 H73 120.0 ?
C72 C73 C74 120.0(2) ?
C74 C73 H73 120.0 ?
C69 C74 N51 116.15(17) ?
C73 C74 C69 119.59(18) ?
C73 C74 N51 124.22(19) ?
C76 C75 H75 117.3 ?
N51 C75 H75 117.3 ?
N51 C75 C76 125.49(18) ?
C77 C76 C75 117.14(19) ?
C81 C76 C75 124.22(18) ?
C81 C76 C77 118.60(19) ?
C76 C77 H77 119.3 ?
C78 C77 C76 121.4(2) ?
C78 C77 H77 119.3 ?
C77 C78 H78 119.9 ?
C77 C78 C79 120.2(2) ?
C79 C78 H78 119.9 ?
C78 C79 H79 120.2 ?
C80 C79 C78 119.5(2) ?
C80 C79 H79 120.2 ?
C79 C80 C81 121.6(2) ?
O64 C80 C79 126.19(19) ?
O64 C80 C81 112.22(18) ?
C76 C81 C80 118.54(19) ?
O63 C81 C76 123.47(18) ?
O63 C81 C80 117.98(18) ?
H82A C82 H82B 109.5 ?
H82A C82 H82C 109.5 ?
H82B C82 H82C 109.5 ?
O64 C82 H82A 109.5 ?
O64 C82 H82B 109.5 ?
O64 C82 H82C 109.5 ?
N91 C91 H91 117.8 ?
O91 C91 H91 117.8 ?
O91 C91 N91 124.34(19) ?
H92A C92 H92B 109.5 ?
H92A C92 H92C 109.5 ?
H92B C92 H92C 109.5 ?
N91 C92 H92A 109.5 ?
N91 C92 H92B 109.5 ?
N91 C92 H92C 109.5 ?
H93A C93 H93B 109.5 ?
H93A C93 H93C 109.5 ?
H93B C93 H93C 109.5 ?
N91 C93 H93A 109.5 ?
N91 C93 H93B 109.5 ?
N91 C93 H93C 109.5 ?
N101 C101 H101 117.9 ?
O101 C101 H101 117.9 ?
O101 C101 N101 124.2(2) ?
H10A C102 H10B 109.5 ?
H10A C102 H10C 109.5 ?
H10B C102 H10C 109.5 ?
N101 C102 H10A 109.5 ?
N101 C102 H10B 109.5 ?
N101 C102 H10C 109.5 ?
H10D C103 H10E 109.5 ?
H10D C103 H10F 109.5 ?
H10E C103 H10F 109.5 ?
N101 C103 H10D 109.5 ?
N101 C103 H10E 109.5 ?
N101 C103 H10F 109.5 ?
N110 C110 H110 117.8 ?
O110 C110 H110 117.8 ?
O110 C110 N110 124.4(3) ?
H11A C111 H11B 109.5 ?
H11A C111 H11C 109.5 ?
H11B C111 H11C 109.5 ?
N110 C111 H11A 109.5 ?
N110 C111 H11B 109.5 ?
N110 C111 H11C 109.5 ?
H11D C112 H11E 109.5 ?
H11D C112 H11F 109.5 ?
H11E C112 H11F 109.5 ?
N110 C112 H11D 109.5 ?
N110 C112 H11E 109.5 ?
N110 C112 H11F 109.5 ?
N121 C121 S121 178.9(2) ?
N131 C131 S131 178.92(19) ?
N141 C141 S141 179.4(2) ?
N151 C151 S151 177.7(2) ?
N161 C161 S161 179.4(8) ?
N161 C961 S961 177.1(16) ?
C14 N1 Zn1 111.82(13) ?
C15 N1 C14 123.18(17) ?
C15 N1 Zn1 124.87(13) ?
C8 N2 C9 121.74(17) ?
C8 N2 Zn1 125.65(13) ?
C9 N2 Zn1 112.50(13) ?
C44 N31 Zn31 112.56(13) ?
C45 N31 C44 122.48(17) ?
C45 N31 Zn31 124.93(14) ?
C38 N32 C39 123.60(17) ?
C38 N32 Zn31 123.97(14) ?
C39 N32 Zn31 112.41(13) ?
C74 N51 Zn62 110.35(13) ?
C75 N51 C74 122.96(17) ?
C75 N51 Zn62 126.57(14) ?
C68 N52 C69 123.05(17) ?
C68 N52 Zn62 126.59(14) ?
C69 N52 Zn62 110.33(13) ?
C91 N91 C92 121.3(2) ?
C91 N91 C93 122.6(2) ?
C93 N91 C92 116.1(2) ?
C101 N101 C102 121.1(2) ?
C101 N101 C103 122.1(2) ?
C102 N101 C103 116.8(2) ?
C110 N110 C111 121.5(3) ?
C110 N110 C112 119.5(2) ?
C111 N110 C112 118.9(3) ?
C121 N121 Zn1 176.12(18) ?
C131 N131 Zn31 172.86(16) ?
C141 N141 Zn62 175.46(17) ?
C151 N151 Zn61 173.9(2) ?
C161 N161 Zn61 170.9(5) ?
C961 N161 Zn61 164.2(7) ?
C3 O1 C1 116.75(15) ?
C2 O2 Sm1 130.20(11) ?
C2 O2 Zn1 122.79(11) ?
Zn1 O2 Sm1 103.89(5) ?
C21 O3 Sm1 127.23(11) ?
C21 O3 Zn1 123.57(11) ?
Zn1 O3 Sm1 109.18(5) ?
C20 O4 C22 116.69(14) ?
C20 O4 Sm1 115.77(10) ?
C22 O4 Sm1 126.89(11) ?
C31 O31 Sm1 124.14(11) ?
C33 O31 C31 117.42(15) ?
C33 O31 Sm1 118.41(11) ?
C32 O32 Sm1 130.47(11) ?
C32 O32 Zn31 120.58(11) ?
Zn31 O32 Sm1 107.99(5) ?
C51 O33 Sm1 130.64(11) ?
C51 O33 Zn31 122.08(11) ?
Zn31 O33 Sm1 106.25(5) ?
C50 O34 C52 116.72(17) ?
C63 O61 C61 117.58(18) ?
C62 O62 Zn61 132.34(12) ?
C62 O62 Zn62 125.95(12) ?
Zn62 O62 Zn61 101.13(6) ?
C81 O63 Zn61 129.26(13) ?
C81 O63 Zn62 128.36(13) ?
Zn62 O63 Zn61 101.79(6) ?
C80 O64 C82 118.24(17) ?
C91 O91 Sm1 131.76(12) ?
C101 O101 Sm1 136.34(13) ?
H97A O971 H97B 109.5 ?
O2 Sm1 O4 119.60(4) y
O2 Sm1 O31 111.28(4) y
O2 Sm1 Zn1 34.04(3) ?
O2 Sm1 Zn31 75.83(3) ?
O3 Sm1 O2 66.10(4) y
O3 Sm1 O4 60.69(4) y
O3 Sm1 O31 159.39(4) y
O3 Sm1 O32 134.80(4) y
O3 Sm1 O33 80.48(4) y
O3 Sm1 O91 89.74(5) ?
O3 Sm1 O101 119.90(5) ?
O3 Sm1 Zn1 32.25(3) ?
O3 Sm1 Zn31 108.18(3) ?
O4 Sm1 O31 108.63(4) ?
O4 Sm1 Zn1 90.48(3) ?
O4 Sm1 Zn31 146.28(3) ?
O31 Sm1 Zn1 142.97(3) ?
O31 Sm1 Zn31 90.16(3) ?
O32 Sm1 O2 78.61(4) y
O32 Sm1 O4 161.77(4) y
O32 Sm1 O31 59.85(4) y
O32 Sm1 O33 65.80(4) y
O32 Sm1 O91 114.01(4) ?
O32 Sm1 Zn1 107.06(3) ?
O32 Sm1 Zn31 32.72(3) ?
O33 Sm1 O2 79.92(4) ?
O33 Sm1 O4 115.61(4) ?
O33 Sm1 O31 119.80(4) ?
O33 Sm1 Zn1 75.67(3) ?
O33 Sm1 Zn31 33.13(3) ?
O91 Sm1 O2 83.29(4) y
O91 Sm1 O4 70.36(4) y
O91 Sm1 O31 69.71(4) y
O91 Sm1 O33 162.88(5) y
O91 Sm1 Zn1 88.55(3) ?
O91 Sm1 Zn31 143.36(3) ?
O101 Sm1 O2 167.46(5) ?
O101 Sm1 O4 71.53(4) ?
O101 Sm1 O31 67.27(5) ?
O101 Sm1 O32 90.46(5) ?
O101 Sm1 O33 90.05(5) ?
O101 Sm1 O91 107.03(5) ?
O101 Sm1 Zn1 149.69(4) ?
O101 Sm1 Zn31 91.66(4) ?
Zn1 Sm1 Zn31 90.491(5) ?
N1 Zn1 Sm1 117.86(5) ?
N2 Zn1 N1 79.60(6) ?
N2 Zn1 Sm1 118.28(4) ?
N121 Zn1 N1 108.05(7) y
N121 Zn1 N2 112.95(7) y
N121 Zn1 O2 104.31(6) y
N121 Zn1 O3 108.25(6) ?
N121 Zn1 Sm1 115.01(5) ?
O2 Zn1 N1 147.54(6) ?
O2 Zn1 N2 90.27(6) ?
O2 Zn1 Sm1 42.08(4) ?
O3 Zn1 N1 87.12(6) ?
O3 Zn1 N2 138.79(6) ?
O3 Zn1 O2 80.40(5) ?
O3 Zn1 Sm1 38.57(4) ?
N31 Zn31 N32 80.42(7) ?
N31 Zn31 Sm1 116.69(4) ?
N32 Zn31 Sm1 120.54(4) ?
N131 Zn31 N31 120.99(6) ?
N131 Zn31 N32 104.40(6) ?
N131 Zn31 O32 102.67(6) ?
N131 Zn31 O33 105.95(6) ?
N131 Zn31 Sm1 110.51(5) ?
O32 Zn31 N31 136.30(6) ?
O32 Zn31 N32 87.56(6) ?
O32 Zn31 O33 79.86(5) ?
O32 Zn31 Sm1 39.29(3) ?
O33 Zn31 N31 89.29(6) ?
O33 Zn31 N32 149.00(6) ?
O33 Zn31 Sm1 40.63(4) ?
N151 Zn61 O62 114.80(7) ?
N151 Zn61 O63 112.60(7) ?
N151 Zn61 Zn62 129.02(5) ?
N161 Zn61 N151 119.03(8) ?
N161 Zn61 O62 112.66(7) ?
N161 Zn61 O63 113.62(8) ?
N161 Zn61 Zn62 111.94(6) ?
O62 Zn61 Zn62 39.28(4) ?
O63 Zn61 O62 76.86(6) ?
O63 Zn61 Zn62 39.03(4) ?
N51 Zn62 Zn61 123.45(5) ?
N52 Zn62 N51 80.67(7) ?
N52 Zn62 Zn61 125.32(5) ?
N141 Zn62 N51 110.27(7) ?
N141 Zn62 N52 106.67(7) ?
N141 Zn62 O62 111.31(7) ?
N141 Zn62 O63 108.59(7) ?
N141 Zn62 Zn61 107.65(5) ?
O62 Zn62 N51 138.41(6) ?
O62 Zn62 N52 88.34(6) ?
O62 Zn62 Zn61 39.59(4) ?
O63 Zn62 N51 88.94(6) ?
O63 Zn62 N52 144.69(7) ?
O63 Zn62 O62 77.30(6) ?
O63 Zn62 Zn61 39.18(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 H1A 0.9800 ?
C1 H1B 0.9800 ?
C1 H1C 0.9800 ?
C1 O1 1.431(2) ?
C2 C3 1.421(2) ?
C2 C7 1.415(3) ?
C2 O2 1.329(2) ?
C3 C4 1.379(3) ?
C3 O1 1.367(2) ?
C4 H4 0.9500 ?
C4 C5 1.400(3) ?
C5 H5 0.9500 ?
C5 C6 1.367(3) ?
C6 H6 0.9500 ?
C6 C7 1.415(3) ?
C7 C8 1.444(3) ?
C8 H8 0.9500 ?
C8 N2 1.285(3) ?
C9 C10 1.400(3) ?
C9 C14 1.405(3) ?
C9 N2 1.420(2) ?
C10 H10 0.9500 ?
C10 C11 1.380(3) ?
C11 H11 0.9500 ?
C11 C12 1.384(4) ?
C12 H12 0.9500 ?
C12 C13 1.386(3) ?
C13 H13 0.9500 ?
C13 C14 1.397(3) ?
C14 N1 1.417(2) ?
C15 H15 0.9500 ?
C15 C16 1.445(3) ?
C15 N1 1.283(3) ?
C16 C17 1.412(3) ?
C16 C21 1.411(3) ?
C17 H17 0.9500 ?
C17 C18 1.369(3) ?
C18 H18 0.9500 ?
C18 C19 1.402(3) ?
C19 H19 0.9500 ?
C19 C20 1.378(3) ?
C20 C21 1.406(3) ?
C20 O4 1.381(2) ?
C21 O3 1.333(2) ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C22 H22C 0.9800 ?
C22 O4 1.436(2) ?
C31 H31A 0.9800 ?
C31 H31B 0.9800 ?
C31 H31C 0.9800 ?
C31 O31 1.429(2) ?
C32 C33 1.409(3) ?
C32 C37 1.415(3) ?
C32 O32 1.321(2) ?
C33 C34 1.378(3) ?
C33 O31 1.376(2) ?
C34 H34 0.9500 ?
C34 C35 1.402(3) ?
C35 H35 0.9500 ?
C35 C36 1.367(3) ?
C36 H36 0.9500 ?
C36 C37 1.416(3) ?
C37 C38 1.449(3) ?
C38 H38 0.9500 ?
C38 N32 1.282(3) ?
C39 C40 1.401(3) ?
C39 C44 1.401(3) ?
C39 N32 1.417(2) ?
C40 H40 0.9500 ?
C40 C41 1.383(3) ?
C41 H41 0.9500 ?
C41 C42 1.377(4) ?
C42 H42 0.9500 ?
C42 C43 1.385(3) ?
C43 H43 0.9500 ?
C43 C44 1.399(3) ?
C44 N31 1.424(2) ?
C45 H45 0.9500 ?
C45 C46 1.442(3) ?
C45 N31 1.286(3) ?
C46 C47 1.416(3) ?
C46 C51 1.414(3) ?
C47 H47 0.9500 ?
C47 C48 1.366(3) ?
C48 H48 0.9500 ?
C48 C49 1.399(3) ?
C49 H49 0.9500 ?
C49 C50 1.382(3) ?
C50 C51 1.412(3) ?
C50 O34 1.366(2) ?
C51 O33 1.329(2) ?
C52 H52A 0.9800 ?
C52 H52B 0.9800 ?
C52 H52C 0.9800 ?
C52 O34 1.432(2) ?
C61 H61A 0.9800 ?
C61 H61B 0.9800 ?
C61 H61C 0.9800 ?
C61 O61 1.418(3) ?
C62 C63 1.419(3) ?
C62 C67 1.408(3) ?
C62 O62 1.321(2) ?
C63 C64 1.372(3) ?
C63 O61 1.369(3) ?
C64 H64 0.9500 ?
C64 C65 1.399(3) ?
C65 H65 0.9500 ?
C65 C66 1.373(3) ?
C66 H66 0.9500 ?
C66 C67 1.414(3) ?
C67 C68 1.452(3) ?
C68 H68 0.9500 ?
C68 N52 1.284(3) ?
C69 C70 1.396(3) ?
C69 C74 1.408(3) ?
C69 N52 1.417(2) ?
C70 H70 0.9500 ?
C70 C71 1.386(3) ?
C71 H71 0.9500 ?
C71 C72 1.386(3) ?
C72 H72 0.9500 ?
C72 C73 1.379(3) ?
C73 H73 0.9500 ?
C73 C74 1.396(3) ?
C74 N51 1.418(2) ?
C75 H75 0.9500 ?
C75 C76 1.451(3) ?
C75 N51 1.287(3) ?
C76 C77 1.417(3) ?
C76 C81 1.410(3) ?
C77 H77 0.9500 ?
C77 C78 1.369(3) ?
C78 H78 0.9500 ?
C78 C79 1.400(3) ?
C79 H79 0.9500 ?
C79 C80 1.374(3) ?
C80 C81 1.420(3) ?
C80 O64 1.365(3) ?
C81 O63 1.317(2) ?
C82 H82A 0.9800 ?
C82 H82B 0.9800 ?
C82 H82C 0.9800 ?
C82 O64 1.421(2) ?
C91 H91 0.9500 ?
C91 N91 1.317(3) ?
C91 O91 1.241(2) ?
C92 H92A 0.9800 ?
C92 H92B 0.9800 ?
C92 H92C 0.9800 ?
C92 N91 1.452(3) ?
C93 H93A 0.9800 ?
C93 H93B 0.9800 ?
C93 H93C 0.9800 ?
C93 N91 1.451(3) ?
C101 H101 0.9500 ?
C101 N101 1.305(3) ?
C101 O101 1.243(2) ?
C102 H10A 0.9800 ?
C102 H10B 0.9800 ?
C102 H10C 0.9800 ?
C102 N101 1.446(3) ?
C103 H10D 0.9800 ?
C103 H10E 0.9800 ?
C103 H10F 0.9800 ?
C103 N101 1.461(3) ?
C110 H110 0.9500 ?
C110 N110 1.347(4) ?
C110 O110 1.235(4) ?
C111 H11A 0.9800 ?
C111 H11B 0.9800 ?
C111 H11C 0.9800 ?
C111 N110 1.424(4) ?
C112 H11D 0.9800 ?
C112 H11E 0.9800 ?
C112 H11F 0.9800 ?
C112 N110 1.437(4) ?
C121 N121 1.159(3) ?
C121 S121 1.626(2) ?
C131 N131 1.157(3) ?
C131 S131 1.620(2) ?
C141 N141 1.158(3) ?
C141 S141 1.619(2) ?
C151 N151 1.150(3) ?
C151 S151 1.624(3) ?
C161 N161 1.203(7) ?
C161 S161 1.635(6) ?
C961 N161 1.070(14) ?
C961 S961 1.626(13) ?
N1 Zn1 2.0863(16) y
N2 Zn1 2.0451(16) y
N31 Zn31 2.0534(16) y
N32 Zn31 2.0644(16) y
N51 Zn62 2.0508(16) ?
N52 Zn62 2.0486(16) ?
N121 Zn1 1.9842(17) y
N131 Zn31 1.9786(16) y
N141 Zn62 1.9687(18) ?
N151 Zn61 1.949(2) ?
N161 Zn61 1.943(2) ?
O2 Sm1 2.4417(12) y
O2 Zn1 2.0395(12) y
O3 Sm1 2.3348(12) y
O3 Zn1 1.9985(13) y
O4 Sm1 2.6707(13) y
O31 Sm1 2.6934(13) y
O32 Sm1 2.3599(12) y
O32 Zn31 2.0143(13) y
O33 Sm1 2.4038(13) y
O33 Zn31 2.0175(13) 3
O62 Zn61 2.0267(14) ?
O62 Zn62 2.0132(14) ?
O63 Zn61 2.0135(14) ?
O63 Zn62 2.0073(14) ?
O91 Sm1 2.3831(13) y
O101 Sm1 2.3476(13) y
O971 H97A 0.8700 ?
O971 H97B 0.8699 ?
Sm1 Zn1 3.5372(2) ?
Sm1 Zn31 3.5444(2) ?
Zn61 Zn62 3.1201(3) ?
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
C2 C3 C4 C5 0.6(3)
C2 C3 O1 C1 175.17(15)
C2 C7 C8 N2 -13.1(3)
C3 C2 C7 C6 -5.3(2)
C3 C2 C7 C8 172.50(16)
C3 C2 O2 Sm1 53.4(2)
C3 C2 O2 Zn1 -149.98(13)
C3 C4 C5 C6 -2.0(3)
C4 C3 O1 C1 -4.9(3)
C4 C5 C6 C7 -0.3(3)
C5 C6 C7 C2 4.1(3)
C5 C6 C7 C8 -173.92(17)
C6 C7 C8 N2 164.79(18)
C7 C2 C3 C4 3.1(3)
C7 C2 C3 O1 -176.96(15)
C7 C2 O2 Sm1 -126.30(15)
C7 C2 O2 Zn1 30.4(2)
C7 C8 N2 C9 -176.64(17)
C7 C8 N2 Zn1 7.3(3)
C9 C10 C11 C12 1.0(4)
C9 C14 N1 C15 170.83(18)
C9 C14 N1 Zn1 -13.1(2)
C10 C9 C14 C13 -3.9(3)
C10 C9 C14 N1 174.41(19)
C10 C9 N2 C8 23.7(3)
C10 C9 N2 Zn1 -159.72(18)
C10 C11 C12 C13 -2.4(4)
C11 C12 C13 C14 0.6(4)
C12 C13 C14 C9 2.6(3)
C12 C13 C14 N1 -175.6(2)
C13 C14 N1 C15 -10.9(3)
C13 C14 N1 Zn1 165.10(17)
C14 C9 C10 C11 2.2(4)
C14 C9 N2 C8 -160.00(18)
C14 C9 N2 Zn1 16.6(2)
C15 C16 C17 C18 -175.54(19)
C15 C16 C21 C20 173.49(18)
C15 C16 C21 O3 -2.8(3)
C16 C15 N1 C14 -177.64(18)
C16 C15 N1 Zn1 6.9(3)
C16 C17 C18 C19 1.4(3)
C16 C21 O3 Sm1 151.92(14)
C16 C21 O3 Zn1 -29.7(2)
C17 C16 C21 C20 -1.3(3)
C17 C16 C21 O3 -177.59(18)
C17 C18 C19 C20 -0.4(3)
C18 C19 C20 C21 -1.5(3)
C18 C19 C20 O4 175.67(18)
C19 C20 C21 C16 2.3(3)
C19 C20 C21 O3 178.87(17)
C19 C20 O4 C22 10.7(3)
C19 C20 O4 Sm1 -160.67(15)
C20 C21 O3 Sm1 -24.4(2)
C20 C21 O3 Zn1 153.97(13)
C21 C16 C17 C18 -0.5(3)
C21 C20 O4 C22 -171.90(16)
C21 C20 O4 Sm1 16.70(19)
C32 C33 C34 C35 -2.8(3)
C32 C33 O31 C31 -176.21(16)
C32 C33 O31 Sm1 5.8(2)
C32 C37 C38 N32 18.3(3)
C33 C32 C37 C36 -3.0(3)
C33 C32 C37 C38 171.44(17)
C33 C32 O32 Sm1 -15.5(2)
C33 C32 O32 Zn31 151.84(13)
C33 C34 C35 C36 -1.0(3)
C34 C33 O31 C31 6.4(3)
C34 C33 O31 Sm1 -171.61(15)
C34 C35 C36 C37 2.6(3)
C35 C36 C37 C32 -0.6(3)
C35 C36 C37 C38 -175.31(19)
C36 C37 C38 N32 -167.26(19)
C37 C32 C33 C34 4.8(3)
C37 C32 C33 O31 -172.72(16)
C37 C32 O32 Sm1 161.14(13)
C37 C32 O32 Zn31 -31.5(2)
C37 C38 N32 C39 -173.79(17)
C37 C38 N32 Zn31 7.9(3)
C39 C40 C41 C42 -0.6(3)
C39 C44 N31 C45 -170.26(18)
C39 C44 N31 Zn31 7.9(2)
C40 C39 C44 C43 2.0(3)
C40 C39 C44 N31 -177.82(17)
C40 C39 N32 C38 -10.1(3)
C40 C39 N32 Zn31 168.42(16)
C40 C41 C42 C43 1.6(3)
C41 C42 C43 C44 -0.8(3)
C42 C43 C44 C39 -1.0(3)
C42 C43 C44 N31 178.85(19)
C43 C44 N31 C45 9.9(3)
C43 C44 N31 Zn31 -171.95(15)
C44 C39 C40 C41 -1.3(3)
C44 C39 N32 C38 168.79(18)
C44 C39 N32 Zn31 -12.7(2)
C45 C46 C47 C48 -174.4(2)
C45 C46 C51 C50 173.08(18)
C45 C46 C51 O33 -7.2(3)
C46 C45 N31 C44 -178.56(18)
C46 C45 N31 Zn31 3.5(3)
C46 C47 C48 C49 -0.4(3)
C46 C51 O33 Sm1 -131.01(16)
C46 C51 O33 Zn31 35.7(2)
C47 C46 C51 C50 -5.1(3)
C47 C46 C51 O33 174.67(18)
C47 C48 C49 C50 -1.9(3)
C48 C49 C50 C51 0.6(3)
C48 C49 C50 O34 -179.11(19)
C49 C50 C51 C46 2.9(3)
C49 C50 C51 O33 -176.88(18)
C49 C50 O34 C52 -13.0(3)
C50 C51 O33 Sm1 48.7(2)
C50 C51 O33 Zn31 -144.55(14)
C51 C46 C47 C48 3.9(3)
C51 C50 O34 C52 167.24(17)
C62 C63 C64 C65 -3.9(3)
C62 C63 O61 C61 -166.0(2)
C62 C67 C68 N52 15.0(3)
C63 C62 C67 C66 -2.9(3)
C63 C62 C67 C68 175.68(18)
C63 C62 O62 Zn61 -10.8(3)
C63 C62 O62 Zn62 158.78(14)
C63 C64 C65 C66 -1.3(3)
C64 C63 O61 C61 14.7(3)
C64 C65 C66 C67 4.3(3)
C65 C66 C67 C62 -2.1(3)
C65 C66 C67 C68 179.25(19)
C66 C67 C68 N52 -166.43(19)
C67 C62 C63 C64 5.9(3)
C67 C62 C63 O61 -173.43(17)
C67 C62 O62 Zn61 167.78(14)
C67 C62 O62 Zn62 -22.6(3)
C67 C68 N52 C69 -177.88(18)
C67 C68 N52 Zn62 -0.1(3)
C69 C70 C71 C72 0.1(4)
C69 C74 N51 C75 -159.30(19)
C69 C74 N51 Zn62 17.0(2)
C70 C69 C74 C73 1.4(3)
C70 C69 C74 N51 -176.47(18)
C70 C69 N52 C68 -23.3(3)
C70 C69 N52 Zn62 158.57(17)
C70 C71 C72 C73 0.6(4)
C71 C72 C73 C74 -0.3(3)
C72 C73 C74 C69 -0.7(3)
C72 C73 C74 N51 177.04(19)
C73 C74 N51 C75 22.9(3)
C73 C74 N51 Zn62 -160.84(16)
C74 C69 C70 C71 -1.2(3)
C74 C69 N52 C68 158.65(19)
C74 C69 N52 Zn62 -19.5(2)
C75 C76 C77 C78 179.7(2)
C75 C76 C81 C80 -177.5(2)
C75 C76 C81 O63 2.0(3)
C76 C75 N51 C74 178.54(19)
C76 C75 N51 Zn62 2.9(3)
C76 C77 C78 C79 -2.4(4)
C76 C81 O63 Zn61 -153.77(16)
C76 C81 O63 Zn62 15.7(3)
C77 C76 C81 C80 0.0(3)
C77 C76 C81 O63 179.5(2)
C77 C78 C79 C80 0.7(4)
C78 C79 C80 C81 1.4(3)
C78 C79 C80 O64 -179.9(2)
C79 C80 C81 C76 -1.7(3)
C79 C80 C81 O63 178.8(2)
C79 C80 O64 C82 2.3(3)
C80 C81 O63 Zn61 25.7(3)
C80 C81 O63 Zn62 -164.81(15)
C81 C76 C77 C78 2.0(3)
C81 C80 O64 C82 -178.91(19)
N1 C15 C16 C17 -170.43(19)
N1 C15 C16 C21 14.8(3)
N2 C9 C10 C11 178.3(2)
N2 C9 C14 C13 179.61(18)
N2 C9 C14 N1 -2.0(3)
N31 C45 C46 C47 163.73(19)
N31 C45 C46 C51 -14.5(3)
N32 C39 C40 C41 177.57(18)
N32 C39 C44 C43 -176.90(17)
N32 C39 C44 N31 3.3(2)
N51 C75 C76 C77 170.7(2)
N51 C75 C76 C81 -11.7(3)
N52 C69 C70 C71 -179.1(2)
N52 C69 C74 C73 179.59(18)
N52 C69 C74 N51 1.7(3)
N91 C91 O91 Sm1 159.59(15)
N101 C101 O101 Sm1 -165.90(15)
O1 C3 C4 C5 -179.35(17)
O2 C2 C3 C4 -176.60(16)
O2 C2 C3 O1 3.3(2)
O2 C2 C7 C6 174.33(16)
O2 C2 C7 C8 -7.8(3)
O4 C20 C21 C16 -175.19(16)
O4 C20 C21 O3 1.4(2)
O31 C33 C34 C35 174.34(18)
O32 C32 C33 C34 -178.39(17)
O32 C32 C33 O31 4.1(2)
O32 C32 C37 C36 -179.60(17)
O32 C32 C37 C38 -5.1(3)
O34 C50 C51 C46 -177.34(16)
O34 C50 C51 O33 2.9(2)
O61 C63 C64 C65 175.4(2)
O62 C62 C63 C64 -175.42(19)
O62 C62 C63 O61 5.2(3)
O62 C62 C67 C66 178.57(18)
O62 C62 C67 C68 -2.9(3)
O64 C80 C81 C76 179.37(18)
O64 C80 C81 O63 -0.1(3)
O91 C91 N91 C92 -2.5(3)
O91 C91 N91 C93 178.8(2)
O101 C101 N101 C102 0.1(4)
O101 C101 N101 C103 -179.0(2)
O110 C110 N110 C111 -1.3(5)
O110 C110 N110 C112 176.7(3)

_cod_database_fobs_code 2242757
