#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:16:16 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/17/7041709.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_7041709
loop_
_publ_author_name
'Rok, M.'
'Prytys, J. K.'
'Kinzhybalo, V.'
'Bator, G.'
_publ_section_title
;
 Flexible crystals of perovskite-like coordination polymers with a tunable
 and switchable organic guest: (CH3NH3)2[KFe(CN)6] and
 (CH3NH3)2[KCo(CN)6].
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2322
_journal_page_last               2331
_journal_paper_doi               10.1039/c6dt03915d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C81 H72 N17 O Sm'
_chemical_formula_weight         1449.94
_chemical_name_common
'Tetra(n-butyl)ammonium bis(phthalocyaninato)samarate(III)] Methanole Solvate'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc5207g
_audit_creation_method           SHELXL-97
_audit_update_record
;
2000-10-09 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.243(5)
_cell_length_b                   25.508(4)
_cell_length_c                   11.501(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7405(3)
_computing_cell_refinement
'CAD4-PC version 1.2, March 1993 (Enraf-Nonius)'
_computing_data_collection
'CAD4-PC version 1.2, March 1993 (Enraf-Nonius)'
_computing_data_reduction        'Molen (Fair, 1990)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92 (Altomare, 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Turbo'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6858
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  'every 240 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                5090
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03915d2.cif
_cod_data_source_block           (nBu4N)[Sm(pc2-)2]*CH3OH
_cod_depositor_comments
'Adding full bibliography for 7041709--7041710.cif.'
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7041709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm Sm 0.741886(14) 0.909780(16) 0.27685(11) 0.02297(15) Uani 1 1 d .
N1 N 0.8107(3) 0.9241(4) 0.4223(8) 0.031(2) Uani 1 1 d .
N2 N 0.8559(4) 0.8396(4) 0.4187(9) 0.041(3) Uani 1 1 d .
N3 N 0.7628(3) 0.8272(3) 0.3759(9) 0.030(2) Uani 1 1 d .
N4 N 0.6770(3) 0.7832(3) 0.3653(8) 0.032(2) Uani 1 1 d .
N5 N 0.6632(3) 0.8770(3) 0.3773(8) 0.0268(19) Uani 1 1 d .
N6 N 0.6168(4) 0.9578(4) 0.4192(9) 0.028(2) Uani 1 1 d .
N7 N 0.7117(3) 0.9737(3) 0.4227(7) 0.0261(19) Uani 1 1 d .
N8 N 0.7961(3) 1.0152(3) 0.4704(8) 0.0271(19) Uani 1 1 d .
C1 C 0.8546(5) 0.8925(5) 0.4281(11) 0.028(3) Uani 1 1 d .
C2 C 0.8133(5) 0.8098(5) 0.4011(11) 0.039(3) Uani 1 1 d .
C3 C 0.8136(4) 0.7535(4) 0.4108(11) 0.038(3) Uani 1 1 d .
C4 C 0.8541(5) 0.7178(5) 0.4336(12) 0.051(3) Uani 1 1 d .
H4 H 0.8893 0.7281 0.4415 0.075(6) Uiso 1 1 calc R
C5 C 0.8390(6) 0.6672(6) 0.4434(15) 0.070(5) Uani 1 1 d .
H5 H 0.8651 0.6423 0.4577 0.075(6) Uiso 1 1 calc R
C6 C 0.7855(6) 0.6494(6) 0.4332(16) 0.068(5) Uani 1 1 d .
H6 H 0.7774 0.6141 0.4432 0.075(6) Uiso 1 1 calc R
C7 C 0.7460(5) 0.6851(5) 0.4085(14) 0.053(3) Uani 1 1 d .
H7 H 0.7108 0.6751 0.4004 0.075(6) Uiso 1 1 calc R
C8 C 0.7623(5) 0.7378(4) 0.3964(11) 0.043(3) Uani 1 1 d .
C9 C 0.7294(5) 0.7839(5) 0.3756(10) 0.038(3) Uani 1 1 d .
C10 C 0.6470(4) 0.8263(4) 0.3634(10) 0.032(2) Uani 1 1 d .
C11 C 0.5887(4) 0.8240(5) 0.3595(11) 0.040(3) Uani 1 1 d .
C12 C 0.5540(5) 0.7830(5) 0.3393(13) 0.054(4) Uani 1 1 d .
H12 H 0.5659 0.7487 0.3308 0.075(6) Uiso 1 1 calc R
C13 C 0.5007(5) 0.7955(5) 0.3325(14) 0.059(4) Uani 1 1 d .
H13 H 0.4760 0.7691 0.3188 0.075(6) Uiso 1 1 calc R
C14 C 0.4831(5) 0.8483(6) 0.3463(13) 0.059(4) Uani 1 1 d .
H14 H 0.4471 0.8558 0.3409 0.075(6) Uiso 1 1 calc R
C15 C 0.5178(4) 0.8879(5) 0.3673(12) 0.047(3) Uani 1 1 d .
H15 H 0.5061 0.9223 0.3754 0.075(6) Uiso 1 1 calc R
C16 C 0.5716(4) 0.8754(4) 0.3763(11) 0.035(3) Uani 1 1 d .
C17 C 0.6191(4) 0.9070(4) 0.3919(10) 0.027(2) Uani 1 1 d .
C18 C 0.6603(4) 0.9870(5) 0.4415(10) 0.032(2) Uani 1 1 d .
C19 C 0.6565(4) 1.0386(4) 0.4879(11) 0.035(3) Uani 1 1 d .
C20 C 0.6146(5) 1.0708(5) 0.5244(13) 0.048(3) Uani 1 1 d .
H20 H 0.5796 1.0600 0.5162 0.075(6) Uiso 1 1 calc R
C21 C 0.6267(5) 1.1190(5) 0.5731(13) 0.048(3) Uani 1 1 d .
H21 H 0.5991 1.1412 0.5945 0.075(6) Uiso 1 1 calc R
C22 C 0.6784(6) 1.1355(5) 0.5909(14) 0.052(3) Uani 1 1 d .
H22 H 0.6848 1.1679 0.6257 0.075(6) Uiso 1 1 calc R
C23 C 0.7204(5) 1.1045(4) 0.5576(11) 0.041(3) Uani 1 1 d .
H23 H 0.7551 1.1155 0.5697 0.075(6) Uiso 1 1 calc R
C24 C 0.7098(4) 1.0559(4) 0.5050(10) 0.031(2) Uani 1 1 d .
C25 C 0.7432(4) 1.0139(4) 0.4632(10) 0.030(2) Uani 1 1 d .
C26 C 0.8266(4) 0.9734(5) 0.4495(9) 0.030(2) Uani 1 1 d .
C27 C 0.8842(4) 0.9753(6) 0.4681(10) 0.045(3) Uani 1 1 d .
C28 C 0.9191(4) 1.0157(6) 0.4884(12) 0.049(3) Uani 1 1 d .
H28 H 0.9070 1.0498 0.4984 0.075(6) Uiso 1 1 calc R
C29 C 0.9719(5) 1.0042(6) 0.4934(14) 0.057(4) Uani 1 1 d .
H29 H 0.9961 1.0312 0.5054 0.075(6) Uiso 1 1 calc R
C30 C 0.9903(5) 0.9532(7) 0.4810(14) 0.069(5) Uani 1 1 d .
H30 H 1.0264 0.9465 0.4871 0.075(6) Uiso 1 1 calc R
C31 C 0.9562(5) 0.9125(6) 0.4599(12) 0.054(4) Uani 1 1 d .
H31 H 0.9686 0.8784 0.4501 0.075(6) Uiso 1 1 calc R
C32 C 0.9012(4) 0.9240(5) 0.4536(10) 0.039(3) Uani 1 1 d .
N9 N 0.8157(3) 0.8834(3) 0.1514(8) 0.0258(19) Uani 1 1 d .
N10 N 0.7857(3) 0.7961(4) 0.0908(9) 0.035(2) Uani 1 1 d .
N11 N 0.7087(3) 0.8541(3) 0.1168(8) 0.0268(19) Uani 1 1 d .
N12 N 0.6195(3) 0.8874(4) 0.0957(9) 0.035(2) Uani 1 1 d .
N13 N 0.6777(3) 0.9567(3) 0.1542(8) 0.028(2) Uani 1 1 d .
N14 N 0.7101(3) 1.0465(3) 0.1799(8) 0.029(2) Uani 1 1 d .
N15 N 0.7850(3) 0.9868(4) 0.1887(8) 0.031(2) Uani 1 1 d .
N16 N 0.8759(3) 0.9568(4) 0.1758(8) 0.031(2) Uani 1 1 d .
C33 C 0.8230(5) 0.8300(5) 0.1189(11) 0.032(3) Uani 1 1 d .
C34 C 0.7341(4) 0.8080(4) 0.0864(10) 0.035(3) Uani 1 1 d .
C35 C 0.6946(4) 0.7719(5) 0.0393(10) 0.037(3) Uani 1 1 d .
C36 C 0.6993(5) 0.7203(5) -0.0031(12) 0.047(3) Uani 1 1 d .
H36 H 0.7318 0.7031 -0.0052 0.075(6) Uiso 1 1 calc R
C37 C 0.6542(6) 0.6969(5) -0.0410(12) 0.050(3) Uani 1 1 d .
H37 H 0.6560 0.6624 -0.0670 0.075(6) Uiso 1 1 calc R
C38 C 0.6069(5) 0.7214(5) -0.0424(12) 0.047(3) Uani 1 1 d .
H38 H 0.5775 0.7038 -0.0716 0.075(6) Uiso 1 1 calc R
C39 C 0.6008(5) 0.7727(5) -0.0012(11) 0.043(3) Uani 1 1 d .
H39 H 0.5682 0.7896 -0.0016 0.075(6) Uiso 1 1 calc R
C40 C 0.6464(4) 0.7968(4) 0.0405(10) 0.037(3) Uani 1 1 d .
C41 C 0.6570(4) 0.8492(4) 0.0875(11) 0.034(3) Uani 1 1 d .
C42 C 0.6299(5) 0.9366(5) 0.1268(11) 0.031(3) Uani 1 1 d .
C43 C 0.5904(4) 0.9777(4) 0.1257(10) 0.031(2) Uani 1 1 d .
C44 C 0.5353(4) 0.9789(5) 0.1050(11) 0.042(3) Uani 1 1 d .
H44 H 0.5168 0.9482 0.0885 0.075(6) Uiso 1 1 calc R
C45 C 0.5092(5) 1.0267(5) 0.1096(13) 0.051(3) Uani 1 1 d .
H45 H 0.4731 1.0282 0.0946 0.075(6) Uiso 1 1 calc R
C46 C 0.5359(5) 1.0714(5) 0.1357(12) 0.050(3) Uani 1 1 d .
H46 H 0.5175 1.1030 0.1393 0.075(6) Uiso 1 1 calc R
C47 C 0.5898(5) 1.0709(5) 0.1570(11) 0.041(3) Uani 1 1 d .
H47 H 0.6076 1.1017 0.1750 0.075(6) Uiso 1 1 calc R
C48 C 0.6166(4) 1.0242(4) 0.1511(10) 0.033(2) Uani 1 1 d .
C49 C 0.6709(4) 1.0106(5) 0.1660(10) 0.032(3) Uani 1 1 d .
C50 C 0.7615(4) 1.0341(4) 0.1834(9) 0.029(2) Uani 1 1 d .
C51 C 0.8029(4) 1.0750(4) 0.1776(10) 0.032(3) Uani 1 1 d .
C52 C 0.8009(5) 1.1285(5) 0.1726(12) 0.043(3) Uani 1 1 d .
H52 H 0.7688 1.1462 0.1706 0.075(6) Uiso 1 1 calc R
C53 C 0.8498(5) 1.1559(5) 0.1704(12) 0.049(3) Uani 1 1 d .
H53 H 0.8501 1.1924 0.1690 0.075(6) Uiso 1 1 calc R
C54 C 0.8975(5) 1.1283(5) 0.1704(13) 0.051(3) Uani 1 1 d .
H54 H 0.9290 1.1470 0.1664 0.075(6) Uiso 1 1 calc R
C55 C 0.8996(5) 1.0743(5) 0.1760(12) 0.046(3) Uani 1 1 d .
H55 H 0.9317 1.0565 0.1780 0.075(6) Uiso 1 1 calc R
C56 C 0.8516(4) 1.0480(4) 0.1784(10) 0.033(2) Uani 1 1 d .
C57 C 0.8391(4) 0.9926(4) 0.1824(9) 0.029(2) Uani 1 1 d .
C58 C 0.8652(5) 0.9054(5) 0.1617(12) 0.033(3) Uani 1 1 d .
C59 C 0.9050(4) 0.8651(5) 0.1434(11) 0.038(3) Uani 1 1 d .
C60 C 0.9617(5) 0.8669(6) 0.1462(12) 0.048(3) Uani 1 1 d .
H60 H 0.9803 0.8972 0.1646 0.075(6) Uiso 1 1 calc R
C61 C 0.9869(5) 0.8198(6) 0.1192(13) 0.056(4) Uani 1 1 d .
H61 H 1.0237 0.8194 0.1195 0.075(6) Uiso 1 1 calc R
C62 C 0.9613(5) 0.7740(6) 0.0923(15) 0.061(4) Uani 1 1 d .
H62 H 0.9808 0.7438 0.0770 0.075(6) Uiso 1 1 calc R
C63 C 0.9055(4) 0.7722(5) 0.0875(12) 0.044(3) Uani 1 1 d .
H63 H 0.8874 0.7417 0.0674 0.075(6) Uiso 1 1 calc R
C64 C 0.8788(5) 0.8183(5) 0.1145(11) 0.039(3) Uani 1 1 d .
N17 N 0.7787(5) 0.9660(4) -0.1884(8) 0.050(3) Uani 1 1 d .
C65 C 0.8026(6) 1.0132(6) 0.7505(12) 0.060(4) Uani 1 1 d .
H65A H 0.7742 1.0330 0.7147 0.075(6) Uiso 1 1 calc R
H65B H 0.8255 1.0007 0.6886 0.075(6) Uiso 1 1 calc R
C66 C 0.8352(6) 1.0508(6) 0.8292(13) 0.059(4) Uani 1 1 d .
H66A H 0.8658 1.0328 0.8606 0.075(6) Uiso 1 1 calc R
H66B H 0.8136 1.0630 0.8935 0.075(6) Uiso 1 1 calc R
C67 C 0.8530(7) 1.0981(6) 0.7524(14) 0.079(6) Uani 1 1 d .
H67A H 0.8684 1.0849 0.6809 0.075(6) Uiso 1 1 calc R
H67B H 0.8222 1.1189 0.7322 0.075(6) Uiso 1 1 calc R
C68 C 0.8928(7) 1.1326(7) 0.812(2) 0.097(8) Uani 1 1 d .
H68A H 0.9026 1.1608 0.7616 0.075(6) Uiso 1 1 calc R
H68B H 0.9237 1.1124 0.8315 0.075(6) Uiso 1 1 calc R
H68C H 0.8775 1.1466 0.8822 0.075(6) Uiso 1 1 calc R
C69 C 0.8210(6) 0.9364(7) -0.1336(14) 0.069(4) Uani 1 1 d .
H69A H 0.8061 0.9043 -0.1022 0.075(6) Uiso 1 1 calc R
H69B H 0.8344 0.9567 -0.0686 0.075(6) Uiso 1 1 calc R
C70 C 0.8697(7) 0.9211(8) -0.215(2) 0.103(7) Uani 1 1 d .
H70A H 0.8587 0.8941 -0.2689 0.075(6) Uiso 1 1 calc R
H70B H 0.8806 0.9515 -0.2590 0.075(6) Uiso 1 1 calc R
C71 C 0.9151(8) 0.9017(11) -0.1445(18) 0.127(10) Uani 1 1 d .
H71A H 0.9216 0.9265 -0.0822 0.075(6) Uiso 1 1 calc R
H71B H 0.9050 0.8687 -0.1089 0.075(6) Uiso 1 1 calc R
C72 C 0.9647(8) 0.8937(9) -0.207(2) 0.144(11) Uani 1 1 d .
H72A H 0.9877 0.8717 -0.1622 0.075(6) Uiso 1 1 calc R
H72B H 0.9815 0.9269 -0.2205 0.075(6) Uiso 1 1 calc R
H72C H 0.9575 0.8771 -0.2806 0.075(6) Uiso 1 1 calc R
C73 C 0.7372(6) 0.9820(6) -0.1017(13) 0.059(4) Uani 1 1 d .
H73A H 0.7255 0.9502 -0.0631 0.075(6) Uiso 1 1 calc R
H73B H 0.7549 1.0031 -0.0433 0.075(6) Uiso 1 1 calc R
C74 C 0.6892(5) 1.0107(6) -0.1362(13) 0.058(4) Uani 1 1 d .
H74A H 0.6984 1.0329 -0.2017 0.075(6) Uiso 1 1 calc R
H74B H 0.6797 1.0337 -0.0725 0.075(6) Uiso 1 1 calc R
C75 C 0.6408(6) 0.9802(6) -0.1691(14) 0.062(4) Uani 1 1 d .
H75A H 0.6464 0.9634 -0.2437 0.075(6) Uiso 1 1 calc R
H75B H 0.6345 0.9530 -0.1117 0.075(6) Uiso 1 1 calc R
C76 C 0.5936(6) 1.0148(6) -0.1761(14) 0.067(4) Uani 1 1 d .
H76A H 0.5631 0.9943 -0.1963 0.075(6) Uiso 1 1 calc R
H76B H 0.5994 1.0411 -0.2345 0.075(6) Uiso 1 1 calc R
H76C H 0.5880 1.0314 -0.1022 0.075(6) Uiso 1 1 calc R
C77 C 0.7539(6) 0.9341(6) -0.2823(12) 0.055(4) Uani 1 1 d .
H77A H 0.7805 0.9269 -0.3410 0.075(6) Uiso 1 1 calc R
H77B H 0.7263 0.9549 -0.3187 0.075(6) Uiso 1 1 calc R
C78 C 0.7293(7) 0.8814(6) -0.2422(17) 0.069(5) Uani 1 1 d .
H78A H 0.7571 0.8577 -0.2167 0.075(6) Uiso 1 1 calc R
H78B H 0.7054 0.8873 -0.1776 0.075(6) Uiso 1 1 calc R
C79 C 0.7002(9) 0.8581(7) -0.3417(16) 0.099(7) Uani 1 1 d .
H79A H 0.7242 0.8528 -0.4063 0.075(6) Uiso 1 1 calc R
H79B H 0.6725 0.8819 -0.3667 0.075(6) Uiso 1 1 calc R
C80 C 0.6755(4) 0.8055(4) -0.3065(11) 0.166(14) Uani 1 1 d .
H80A H 0.6542 0.7924 -0.3693 0.075(6) Uiso 1 1 calc R
H80B H 0.6537 0.8103 -0.2389 0.075(6) Uiso 1 1 calc R
H80C H 0.7031 0.7808 -0.2893 0.075(6) Uiso 1 1 calc R
O1 O 0.5087(4) 0.8634(4) 0.0254(11) 0.051(5) Uani 0.50 1 d PR
C81 C 0.5104(4) 0.8773(4) -0.0930(11) 0.079(11) Uani 0.50 1 d PR
O2 O 0.5366(4) 0.7730(4) -0.3542(11) 0.088(15) Uani 0.25 1 d PR
C82 C 1.0058(4) 1.2471(4) 0.1722(11) 0.12(5) Uani 0.25 1 d PR
O3 O 0.6626(4) 1.2093(4) 0.2759(11) 0.079(13) Uani 0.25 1 d PR
C83 C 0.7004(4) 1.2491(4) 0.2731(11) 0.08(2) Uani 0.25 1 d PR
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'
Sm Sm -0.1638 3.4418 '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_
_citation_id
_citation_doi
_citation_year
1 10.1002/1521-3749(200103)627:3<485::AID-ZAAC485>3.0.CO;2-N 2001
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
N1 Sm N5 107.8(3) . .
N1 Sm N9 84.5(3) . .
N5 Sm N9 143.3(3) . .
N1 Sm N3 69.9(3) . .
N5 Sm N3 70.2(3) . .
N9 Sm N3 82.8(3) . .
N1 Sm N7 69.8(3) . .
N5 Sm N7 69.7(3) . .
N9 Sm N7 145.0(3) . .
N3 Sm N7 108.6(3) . .
N1 Sm N13 142.2(3) . .
N5 Sm N13 84.4(3) . .
N9 Sm N13 107.3(3) . .
N3 Sm N13 145.7(3) . .
N7 Sm N13 82.2(3) . .
N1 Sm N15 81.3(3) . .
N5 Sm N15 145.6(3) . .
N9 Sm N15 69.0(3) . .
N3 Sm N15 141.4(3) . .
N7 Sm N15 83.6(3) . .
N13 Sm N15 70.5(3) . .
N1 Sm N11 146.9(3) . .
N5 Sm N11 83.1(3) . .
N9 Sm N11 70.2(3) . .
N3 Sm N11 85.7(3) . .
N7 Sm N11 141.6(3) . .
N13 Sm N11 68.3(3) . .
N15 Sm N11 107.5(3) . .
C26 N1 C1 107.1(9) . .
C26 N1 Sm 120.5(7) . .
C1 N1 Sm 121.4(8) . .
C2 N2 C1 124.1(12) . .
C2 N3 C9 107.7(9) . .
C2 N3 Sm 124.9(7) . .
C9 N3 Sm 123.5(7) . .
C9 N4 C10 123.7(10) . .
C17 N5 C10 107.6(8) . .
C17 N5 Sm 122.0(7) . .
C10 N5 Sm 120.7(7) . .
C17 N6 C18 122.9(10) . .
C18 N7 C25 108.2(9) . .
C18 N7 Sm 124.7(7) . .
C25 N7 Sm 123.0(7) . .
C26 N8 C25 123.0(9) . .
N2 C1 N1 126.9(12) . .
N2 C1 C32 123.3(12) . .
N1 C1 C32 109.8(11) . .
N2 C2 N3 126.5(12) . .
N2 C2 C3 123.4(11) . .
N3 C2 C3 110.0(11) . .
C8 C3 C4 121.9(11) . .
C8 C3 C2 106.0(10) . .
C4 C3 C2 132.1(12) . .
C5 C4 C3 115.5(13) . .
C4 C5 C6 124.4(13) . .
C7 C6 C5 119.3(14) . .
C6 C7 C8 116.0(13) . .
C3 C8 C7 122.9(11) . .
C3 C8 C9 109.0(10) . .
C7 C8 C9 128.1(12) . .
N4 C9 N3 127.8(10) . .
N4 C9 C8 124.9(11) . .
N3 C9 C8 107.2(10) . .
N4 C10 N5 127.5(9) . .
N4 C10 C11 122.3(10) . .
N5 C10 C11 109.9(9) . .
C12 C11 C16 122.6(10) . .
C12 C11 C10 131.9(11) . .
C16 C11 C10 105.5(9) . .
C11 C12 C13 116.8(11) . .
C12 C13 C14 120.9(11) . .
C15 C14 C13 121.4(12) . .
C14 C15 C16 118.0(12) . .
C11 C16 C15 120.3(10) . .
C11 C16 C17 106.4(9) . .
C15 C16 C17 133.2(11) . .
N6 C17 N5 127.7(10) . .
N6 C17 C16 122.0(9) . .
N5 C17 C16 110.4(9) . .
N6 C18 N7 127.5(11) . .
N6 C18 C19 121.7(10) . .
N7 C18 C19 110.8(10) . .
C20 C19 C18 134.8(11) . .
C20 C19 C24 119.1(10) . .
C18 C19 C24 105.9(9) . .
C21 C20 C19 118.3(11) . .
C22 C21 C20 122.5(11) . .
C23 C22 C21 120.5(12) . .
C22 C23 C24 118.8(12) . .
C23 C24 C19 120.7(10) . .
C23 C24 C25 133.4(10) . .
C19 C24 C25 105.8(9) . .
N8 C25 N7 128.0(10) . .
N8 C25 C24 122.8(9) . .
N7 C25 C24 109.2(9) . .
N8 C26 N1 127.5(9) . .
N8 C26 C27 121.3(10) . .
N1 C26 C27 110.8(10) . .
C28 C27 C32 122.0(11) . .
C28 C27 C26 132.9(13) . .
C32 C27 C26 105.0(11) . .
C29 C28 C27 118.1(13) . .
C28 C29 C30 121.5(13) . .
C31 C30 C29 121.2(12) . .
C30 C31 C32 117.7(13) . .
C27 C32 C31 119.5(12) . .
C27 C32 C1 107.2(10) . .
C31 C32 C1 133.2(12) . .
C58 N9 C33 107.1(10) . .
C58 N9 Sm 121.9(8) . .
C33 N9 Sm 121.1(7) . .
C33 N10 C34 123.6(10) . .
C41 N11 C34 107.9(9) . .
C41 N11 Sm 124.3(7) . .
C34 N11 Sm 121.3(7) . .
C42 N12 C41 123.7(10) . .
C42 N13 C49 106.8(10) . .
C42 N13 Sm 122.5(8) . .
C49 N13 Sm 120.4(7) . .
C50 N14 C49 123.5(9) . .
C50 N15 C57 109.7(9) . .
C50 N15 Sm 122.7(7) . .
C57 N15 Sm 123.1(7) . .
C57 N16 C58 123.0(10) . .
N10 C33 N9 126.8(11) . .
N10 C33 C64 123.6(11) . .
N9 C33 C64 109.6(11) . .
N10 C34 N11 129.4(10) . .
N10 C34 C35 122.2(10) . .
N11 C34 C35 108.2(9) . .
C40 C35 C36 120.7(11) . .
C40 C35 C34 108.0(10) . .
C36 C35 C34 131.4(11) . .
C37 C36 C35 117.0(12) . .
C38 C37 C36 122.8(12) . .
C37 C38 C39 121.9(11) . .
C40 C39 C38 116.0(11) . .
C35 C40 C39 121.7(11) . .
C35 C40 C41 105.3(9) . .
C39 C40 C41 132.9(11) . .
N11 C41 N12 126.1(10) . .
N11 C41 C40 110.5(9) . .
N12 C41 C40 123.4(10) . .
N12 C42 N13 126.8(10) . .
N12 C42 C43 123.0(11) . .
N13 C42 C43 110.0(11) . .
C48 C43 C44 119.1(11) . .
C48 C43 C42 106.8(10) . .
C44 C43 C42 134.1(11) . .
C45 C44 C43 118.6(11) . .
C46 C45 C44 120.8(11) . .
C45 C46 C47 121.3(12) . .
C48 C47 C46 119.1(12) . .
C47 C48 C43 121.1(10) . .
C47 C48 C49 133.0(11) . .
C43 C48 C49 105.9(10) . .
N14 C49 N13 126.1(9) . .
N14 C49 C48 123.3(10) . .
N13 C49 C48 110.3(10) . .
N14 C50 N15 129.8(9) . .
N14 C50 C51 121.3(9) . .
N15 C50 C51 108.9(9) . .
C52 C51 C56 121.2(10) . .
C52 C51 C50 132.9(10) . .
C56 C51 C50 105.9(9) . .
C51 C52 C53 117.5(11) . .
C54 C53 C52 120.0(11) . .
C55 C54 C53 122.6(11) . .
C54 C55 C56 116.8(12) . .
C55 C56 C51 121.8(11) . .
C55 C56 C57 131.6(11) . .
C51 C56 C57 106.6(10) . .
N16 C57 N15 129.4(10) . .
N16 C57 C56 121.7(10) . .
N15 C57 C56 108.8(9) . .
N16 C58 N9 126.1(11) . .
N16 C58 C59 124.5(12) . .
N9 C58 C59 109.1(11) . .
C64 C59 C60 120.2(11) . .
C64 C59 C58 108.1(10) . .
C60 C59 C58 131.7(12) . .
C61 C60 C59 115.0(13) . .
C62 C61 C60 124.8(12) . .
C61 C62 C63 120.5(12) . .
C64 C63 C62 116.6(12) . .
C63 C64 C59 123.0(11) . .
C63 C64 C33 131.0(12) . .
C59 C64 C33 106.0(11) . .
C69 N17 C77 110.0(12) . .
C69 N17 C73 111.5(11) . .
C77 N17 C73 109.6(11) . .
C69 N17 C65 108.7(12) . 1_554
C77 N17 C65 105.3(9) . 1_554
C73 N17 C65 111.6(11) . 1_554
N17 C65 C66 115.5(11) 1_556 .
C65 C66 C67 107.5(12) . .
C68 C67 C66 112.7(15) . .
N17 C69 C70 116.2(14) . .
C71 C70 C69 111.1(19) . .
C72 C71 C70 116.1(18) . .
C74 C73 N17 122.1(12) . .
C73 C74 C75 118.8(13) . .
C76 C75 C74 111.0(12) . .
N17 C77 C78 115.2(12) . .
C79 C78 C77 108.4(14) . .
C78 C79 C80 110.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm N1 2.439(9) .
Sm N5 2.445(8) .
Sm N9 2.450(9) .
Sm N3 2.451(9) .
Sm N7 2.461(8) .
Sm N13 2.460(9) .
Sm N15 2.463(9) .
Sm N11 2.471(9) .
N1 C26 1.358(14) .
N1 C1 1.372(16) .
N2 C2 1.331(16) .
N2 C1 1.356(16) .
N3 C2 1.381(14) .
N3 C9 1.390(15) .
N4 C9 1.329(14) .
N4 C10 1.335(13) .
N5 C17 1.361(12) .
N5 C10 1.366(13) .
N6 C17 1.335(13) .
N6 C18 1.351(15) .
N7 C18 1.359(14) .
N7 C25 1.377(14) .
N8 C26 1.337(14) .
N8 C25 1.338(13) .
C1 C32 1.454(18) .
C2 C3 1.442(17) .
C3 C8 1.365(17) .
C3 C4 1.393(15) .
C4 C5 1.351(19) .
C5 C6 1.43(2) .
C6 C7 1.38(2) .
C7 C8 1.412(18) .
C8 C9 1.458(16) .
C10 C11 1.474(15) .
C11 C12 1.383(16) .
C11 C16 1.396(15) .
C12 C13 1.386(18) .
C13 C14 1.427(18) .
C14 C15 1.358(17) .
C15 C16 1.398(16) .
C16 C17 1.457(15) .
C18 C19 1.423(15) .
C19 C20 1.403(15) .
C19 C24 1.431(15) .
C20 C21 1.387(18) .
C21 C22 1.387(18) .
C22 C23 1.377(18) .
C23 C24 1.404(15) .
C24 C25 1.446(15) .
C26 C27 1.470(15) .
C27 C28 1.375(17) .
C27 C32 1.385(18) .
C28 C29 1.367(17) .
C29 C30 1.390(19) .
C30 C31 1.37(2) .
C31 C32 1.422(16) .
N9 C58 1.376(16) .
N9 C33 1.424(14) .
N10 C33 1.320(15) .
N10 C34 1.338(14) .
N11 C41 1.355(13) .
N11 C34 1.383(14) .
N12 C42 1.331(16) .
N12 C41 1.361(14) .
N13 C42 1.348(15) .
N13 C49 1.390(14) .
N14 C50 1.337(13) .
N14 C49 1.357(15) .
N15 C50 1.346(14) .
N15 C57 1.377(13) .
N16 C57 1.306(14) .
N16 C58 1.348(16) .
C33 C64 1.440(16) .
C34 C35 1.463(16) .
C35 C40 1.374(16) .
C35 C36 1.407(16) .
C36 C37 1.357(17) .
C37 C38 1.348(18) .
C38 C39 1.399(16) .
C39 C40 1.390(15) .
C40 C41 1.467(15) .
C42 C43 1.446(15) .
C43 C48 1.389(15) .
C43 C44 1.412(15) .
C44 C45 1.388(16) .
C45 C46 1.356(18) .
C46 C47 1.382(17) .
C47 C48 1.371(15) .
C48 C49 1.426(15) .
C50 C51 1.476(14) .
C51 C52 1.367(16) .
C51 C56 1.410(16) .
C52 C53 1.420(17) .
C53 C54 1.394(19) .
C54 C55 1.379(19) .
C55 C56 1.384(16) .
C56 C57 1.450(15) .
C58 C59 1.452(17) .
C59 C64 1.404(18) .
C59 C60 1.432(16) .
C60 C61 1.395(18) .
C61 C62 1.371(19) .
C62 C63 1.410(18) .
C63 C64 1.391(16) .
N17 C69 1.452(18) .
N17 C77 1.490(16) .
N17 C73 1.503(17) .
N17 C65 1.519(16) 1_554
C65 N17 1.519(16) 1_556
C65 C66 1.555(18) .
C66 C67 1.56(2) .
C67 C68 1.50(2) .
C69 C70 1.59(2) .
C70 C71 1.49(3) .
C71 C72 1.46(3) .
C73 C74 1.470(19) .
C74 C75 1.498(19) .
C75 C76 1.485(19) .
C77 C78 1.551(19) .
C78 C79 1.48(2) .
C79 C80 1.533(18) .
O1 C81 1.4087 .
O2 C82 1.293(17) 3_644
C82 O2 1.293(17) 3_655
O3 C83 1.3949 .
