#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:00:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/57/7045719.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_7045719
loop_
_publ_author_name
'Jassal, Amanpreet Kaur'
'Sran, Balkaran Singh'
'Suffren, Yan'
'Bernot, Kevin'
'Pointillart, Fabrice'
'Cador, Olivier'
'Hundal, Geeta'
_publ_section_title
;
 Structural diversity and photo-physical and magnetic properties of
 dimeric to 1D polymeric coordination polymers of lighter lanthanide(iii)
 dinitrobenzoates.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4722
_journal_page_last               4732
_journal_paper_doi               10.1039/c7dt04596d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C42 H18 N12 O40 Sm2'
_chemical_formula_sum            'C42 H18 N12 O40 Sm2'
_chemical_formula_weight         1631.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.811(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8390(14)
_cell_length_b                   47.454(6)
_cell_length_c                   9.2030(9)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.58
_cell_volume                     5600.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            26340
_diffrn_reflns_point_group_measured_fraction_full 0.804
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.202
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needles
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Flack x determined using 2172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0522
_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)+(0.0757P)²+3.9381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_full    0.607
_reflns_Friedel_fraction_max     0.488
_reflns_number_gt                7653
_reflns_number_total             10017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04596d2.cif
_cod_data_source_block           Sm_24DNb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045715--7045724.cif.
;
_cod_database_code               7045719
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.734
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'
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
C1 C 0.7198(11) 0.0851(3) 0.8501(14) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.6609(12) 0.0584(3) 0.8860(13) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.6925(11) 0.0315(3) 0.8435(15) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.6426(12) 0.0073(3) 0.8815(17) 0.041(4) Uani 1 1 d . . . . .
H4 H 0.664802 -0.010298 0.851531 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5581(12) 0.0103(3) 0.9659(18) 0.044(4) Uani 1 1 d . . . . .
C6 C 0.5228(13) 0.0356(3) 1.0106(15) 0.041(4) Uani 1 1 d . . . . .
H6 H 0.465552 0.036661 1.068595 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5722(11) 0.0597(3) 0.9694(16) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.546827 0.077127 0.997012 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8413(12) 0.1915(3) 0.5730(18) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.8159(14) 0.2223(2) 0.5816(19) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.7501(12) 0.2308(3) 0.6887(16) 0.040(4) Uani 1 1 d . . . . .
H10 H 0.727753 0.217542 0.754734 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7168(13) 0.2586(3) 0.7002(16) 0.046(4) Uani 1 1 d . . . . .
H11 H 0.672593 0.264053 0.772116 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7515(11) 0.2774(3) 0.6014(16) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.8173(12) 0.2704(3) 0.4938(15) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.838411 0.283686 0.426912 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8503(12) 0.2432(3) 0.4894(15) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.7193(10) 0.1723(3) 1.0491(15) 0.031(3) Uani 1 1 d . . . . .
C16 C 0.6578(11) 0.1970(3) 1.1110(13) 0.034(3) Uani 1 1 d . . . . .
C17 C 0.5666(13) 0.1950(3) 1.1788(16) 0.046(4) Uani 1 1 d . . . . .
C18 C 0.5248(16) 0.2166(5) 1.2523(18) 0.068(6) Uani 1 1 d . . . . .
H18 H 0.461894 0.214652 1.297152 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5776(16) 0.2411(5) 1.258(2) 0.061(6) Uani 1 1 d . . . . .
C20 C 0.6628(17) 0.2455(4) 1.182(2) 0.063(6) Uani 1 1 d . . . . .
H20 H 0.692295 0.263370 1.177762 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7062(14) 0.2229(3) 1.1100(17) 0.053(4) Uani 1 1 d . . . . .
H21 H 0.767452 0.225232 1.061489 0.063 Uiso 1 1 calc R U . . .
C22 C 0.9282(10) 0.0923(3) 1.1106(13) 0.028(3) Uani 1 1 d . . . . .
C23 C 0.9809(10) 0.0655(3) 1.0809(13) 0.027(3) Uani 1 1 d . . . . .
C24 C 0.9694(10) 0.0408(3) 1.1644(14) 0.032(3) Uani 1 1 d . . . . .
C25 C 1.0260(13) 0.0168(3) 1.1458(15) 0.039(3) Uani 1 1 d . . . . .
H25 H 1.016761 0.000958 1.203330 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0966(12) 0.0170(3) 1.0393(16) 0.041(4) Uani 1 1 d . . . . .
C27 C 1.1106(11) 0.0396(3) 0.9517(17) 0.044(4) Uani 1 1 d . . . . .
H27 H 1.157649 0.038756 0.878148 0.052 Uiso 1 1 calc R U . . .
C28 C 1.0539(12) 0.0642(3) 0.9733(16) 0.042(4) Uani 1 1 d . . . . .
H28 H 1.064706 0.079932 0.915443 0.050 Uiso 1 1 calc R U . . .
C29 C 1.0119(13) 0.1232(3) 0.6172(15) 0.036(3) Uani 1 1 d . . . . .
C30 C 1.1049(11) 0.1164(3) 0.5260(14) 0.032(3) Uani 1 1 d . . . . .
C31 C 1.1037(13) 0.0891(3) 0.4654(18) 0.048(4) Uani 1 1 d . . . . .
H31 H 1.047798 0.077186 0.480739 0.057 Uiso 1 1 calc R U . . .
C32 C 1.1835(14) 0.0799(3) 0.3845(18) 0.053(4) Uani 1 1 d . . . . .
H32 H 1.181664 0.061771 0.346118 0.064 Uiso 1 1 calc R U . . .
C33 C 1.2662(15) 0.0972(4) 0.3595(17) 0.049(5) Uani 1 1 d . . . . .
C34 C 1.2698(13) 0.1243(3) 0.4132(18) 0.041(4) Uani 1 1 d . . . . .
H34 H 1.324713 0.136352 0.394676 0.049 Uiso 1 1 calc R U . . .
C35 C 1.1904(13) 0.1327(3) 0.4938(17) 0.037(4) Uani 1 1 d . . . . .
C36 C 0.6306(11) 0.1392(3) 0.5432(16) 0.029(3) Uani 1 1 d . . . . .
C37 C 0.5342(12) 0.1304(3) 0.6233(15) 0.034(3) Uani 1 1 d . . . . .
C38 C 0.5089(13) 0.1018(3) 0.6114(18) 0.049(4) Uani 1 1 d . . . . .
H38 H 0.545699 0.089762 0.552654 0.059 Uiso 1 1 calc R U . . .
C39 C 0.4268(13) 0.0920(4) 0.6905(18) 0.051(4) Uani 1 1 d . . . . .
H39 H 0.404939 0.073350 0.680187 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3781(13) 0.1095(4) 0.7833(19) 0.043(4) Uani 1 1 d . . . . .
C41 C 0.4063(12) 0.1368(3) 0.8042(18) 0.041(4) Uani 1 1 d . . . . .
H41 H 0.374687 0.147994 0.872514 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4833(11) 0.1475(3) 0.7208(16) 0.038(3) Uani 1 1 d . . . . .
N1 N 0.7874(11) 0.0277(2) 0.7599(15) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.5078(14) -0.0159(4) 1.011(2) 0.067(5) Uani 1 1 d . . . . .
N3 N 0.9264(10) 0.2353(3) 0.3800(14) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.7177(11) 0.3072(3) 0.6127(18) 0.056(4) Uani 1 1 d . . . . .
N5 N 0.5048(12) 0.1688(3) 1.1682(16) 0.056(4) Uani 1 1 d . . . . .
N6 N 0.536(2) 0.2659(6) 1.337(2) 0.089(7) Uani 1 1 d . . . . .
N7 N 0.8895(13) 0.0399(2) 1.2740(14) 0.049(4) Uani 1 1 d . . . . .
N8 N 1.1605(13) -0.0088(3) 1.0217(17) 0.056(4) Uani 1 1 d . . . . .
N9 N 1.1896(11) 0.1625(3) 0.5452(15) 0.046(3) Uani 1 1 d . . . . .
N10 N 1.3511(15) 0.0872(5) 0.270(2) 0.071(5) Uani 1 1 d . . . . .
N11 N 0.5115(10) 0.1778(3) 0.7327(15) 0.041(3) Uani 1 1 d . . . . .
N12 N 0.296(2) 0.0985(5) 0.870(3) 0.098(8) Uani 1 1 d . . . . .
O1 O 0.6964(8) 0.1080(2) 0.9126(10) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.7890(8) 0.08460(19) 0.7598(9) 0.037(2) Uani 1 1 d . . . . .
O1W O 0.6751(8) 0.10462(19) 0.2069(9) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.7733(12) 0.0239(3) 0.6296(14) 0.086(5) Uani 1 1 d . . . . .
O2W O 0.9694(10) 0.1670(2) 0.9636(11) 0.062(3) Uani 1 1 d . . . . .
O4 O 0.8705(10) 0.0269(3) 0.8215(15) 0.068(4) Uani 1 1 d . . . . .
O3W O 0.7516(8) 0.0866(2) 0.4669(10) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.5301(14) -0.0373(3) 0.950(2) 0.099(5) Uani 1 1 d . . . . .
O6 O 0.4451(14) -0.0145(3) 1.105(2) 0.102(6) Uani 1 1 d . . . . .
O4W O 0.9719(8) 0.1546(2) 0.2785(11) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.8717(8) 0.17932(18) 0.6878(10) 0.035(2) Uani 1 1 d . . . . .
O8 O 0.8277(9) 0.1803(2) 0.4493(10) 0.041(3) Uani 1 1 d . . . . .
O9 O 0.9166(10) 0.2463(3) 0.2593(12) 0.064(3) Uani 1 1 d . . . . .
O10 O 0.9989(10) 0.2200(3) 0.4213(14) 0.065(3) Uani 1 1 d . . . . .
O11 O 0.6718(13) 0.3140(3) 0.7170(18) 0.095(5) Uani 1 1 d . . . . .
O12 O 0.7382(14) 0.3226(3) 0.5136(18) 0.093(5) Uani 1 1 d . . . . .
O13 O 0.7648(8) 0.1568(2) 0.1393(10) 0.039(2) Uani 1 1 d . . . . .
O14 O 0.7223(9) 0.1708(2) 0.9126(9) 0.041(3) Uani 1 1 d . . . . .
O15 O 0.421(5) 0.1728(11) 1.232(9) 0.082(8) Uani 0.52(6) 1 d . . P A 1
O15' O 0.424(5) 0.1623(11) 1.230(10) 0.082(8) Uani 0.48(6) 1 d . . P A 2
O16 O 0.5361(9) 0.1486(3) 1.0938(13) 0.055(3) Uani 1 1 d . . . . .
O17 O 0.462(4) 0.2658(12) 1.383(5) 0.089(13) Uani 0.64(7) 1 d . . P B 1
O17' O 0.446(8) 0.2536(19) 1.425(8) 0.089(13) Uani 0.36(7) 1 d . . P B 2
O18 O 0.609(5) 0.2921(11) 1.348(8) 0.077(11) Uani 0.46(5) 1 d . . P B 1
O18' O 0.569(5) 0.2842(9) 1.342(6) 0.077(11) Uani 0.54(5) 1 d . . P B 2
O19 O 0.7188(8) 0.13801(18) 0.6123(11) 0.031(2) Uani 1 1 d . . . . .
O20 O 0.6229(9) 0.1433(2) 0.4110(10) 0.038(2) Uani 1 1 d . . . . .
O21 O 0.5624(11) 0.1876(2) 0.6380(15) 0.067(4) Uani 1 1 d . . . . .
O22 O 0.4812(9) 0.1909(2) 0.8371(13) 0.058(3) Uani 1 1 d . . . . .
O23 O 0.2576(14) 0.1123(4) 0.957(2) 0.107(6) Uani 1 1 d . . . . .
O24 O 0.306(3) 0.0707(7) 0.886(5) 0.105(10) Uani 0.50(2) 1 d . . P C 1
O24' O 0.244(2) 0.0781(7) 0.811(5) 0.105(10) Uani 0.50(2) 1 d . . P C 2
O25 O 0.9242(7) 0.12309(19) 0.5630(10) 0.032(2) Uani 1 1 d . . . . .
O26 O 1.0335(9) 0.1270(2) 0.7535(12) 0.047(3) Uani 1 1 d . . . . .
O27 O 1.1053(10) 0.1741(3) 0.5628(16) 0.064(4) Uani 1 1 d . . . . .
O28 O 1.2748(9) 0.1740(3) 0.5667(19) 0.082(4) Uani 1 1 d . . . . .
O29 O 1.4276(12) 0.1015(4) 0.2685(19) 0.091(5) Uani 1 1 d . . . . .
O30 O 1.3387(14) 0.0647(4) 0.211(2) 0.119(7) Uani 1 1 d . . . . .
O31 O 0.9159(8) 0.10968(19) 1.0078(9) 0.040(2) Uani 1 1 d . . . . .
O32 O 0.9019(8) 0.09678(19) 0.2370(10) 0.037(2) Uani 1 1 d . . . . .
O33 O 0.7983(9) 0.0430(2) 1.2323(15) 0.062(3) Uani 1 1 d . . . . .
O34 O 0.9230(12) 0.0359(3) 1.4004(13) 0.074(4) Uani 1 1 d . . . . .
O35 O 1.1517(13) -0.0279(3) 1.1029(17) 0.080(5) Uani 1 1 d . . . . .
O36 O 1.2149(12) -0.0091(3) 0.9112(18) 0.089(5) Uani 1 1 d . . . . .
Sm1 Sm 0.80641(5) 0.13279(2) 0.35745(5) 0.02666(19) Uani 1 1 d . . . . .
Sm2 Sm 0.84281(5) 0.13623(2) 0.81417(5) 0.02692(19) Uani 1 1 d . . . . .
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'
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
O2 C1 O1 120.6(12) .
O2 C1 C2 120.6(11) .
O1 C1 C2 118.9(12) .
C3 C2 C7 116.6(13) .
C3 C2 C1 123.0(13) .
C7 C2 C1 120.5(12) .
C4 C3 C2 123.1(14) .
C4 C3 N1 115.9(13) .
C2 C3 N1 120.9(12) .
C3 C4 C5 116.8(14) .
C3 C4 H4 121.6 .
C5 C4 H4 121.6 .
C6 C5 C4 123.4(14) .
C6 C5 N2 120.4(15) .
C4 C5 N2 116.1(15) .
C5 C6 C7 119.2(14) .
C5 C6 H6 120.4 .
C7 C6 H6 120.4 .
C6 C7 C2 120.9(14) .
C6 C7 H7 119.5 .
C2 C7 H7 119.5 .
O7 C8 O8 126.3(12) .
O7 C8 C9 117.7(13) .
O8 C8 C9 115.9(14) .
C10 C9 C14 116.6(12) .
C10 C9 C8 117.5(13) .
C14 C9 C8 125.9(15) .
C9 C10 C11 122.0(13) .
C9 C10 H10 119.0 .
C11 C10 H10 119.0 .
C12 C11 C10 117.3(13) .
C12 C11 H11 121.4 .
C10 C11 H11 121.4 .
C11 C12 C13 123.6(13) .
C11 C12 N4 118.2(13) .
C13 C12 N4 118.3(13) .
C14 C13 C12 117.1(13) .
C14 C13 H13 121.5 .
C12 C13 H13 121.5 .
C13 C14 C9 123.4(14) .
C13 C14 N3 118.4(12) .
C9 C14 N3 118.2(12) .
O13 C15 O14 126.9(13) 1_556
O13 C15 C16 116.0(12) 1_556
O14 C15 C16 116.9(11) .
C17 C16 C21 117.8(14) .
C17 C16 C15 125.8(14) .
C21 C16 C15 116.0(13) .
C18 C17 C16 123.2(19) .
C18 C17 N5 116.5(17) .
C16 C17 N5 120.2(14) .
C19 C18 C17 118(2) .
C19 C18 H18 121.2 .
C17 C18 H18 121.2 .
C18 C19 C20 122.5(17) .
C18 C19 N6 120(2) .
C20 C19 N6 117(2) .
C19 C20 C21 118.8(18) .
C19 C20 H20 120.6 .
C21 C20 H20 120.6 .
C16 C21 C20 119.5(17) .
C16 C21 H21 120.2 .
C20 C21 H21 120.2 .
O32 C22 O31 123.9(12) 1_556
O32 C22 C23 118.1(11) 1_556
O31 C22 C23 117.9(11) .
C28 C23 C24 116.1(12) .
C28 C23 C22 120.0(12) .
C24 C23 C22 123.6(11) .
C25 C24 C23 123.6(13) .
C25 C24 N7 116.9(12) .
C23 C24 N7 119.4(12) .
C24 C25 C26 117.3(13) .
C24 C25 H25 121.3 .
C26 C25 H25 121.3 .
C27 C26 C25 122.7(13) .
C27 C26 N8 119.8(14) .
C25 C26 N8 117.5(14) .
C26 C27 C28 119.5(14) .
C26 C27 H27 120.3 .
C28 C27 H27 120.3 .
C27 C28 C23 120.7(14) .
C27 C28 H28 119.7 .
C23 C28 H28 119.7 .
O25 C29 O26 123.8(14) .
O25 C29 C30 120.7(12) .
O26 C29 C30 115.4(13) .
C35 C30 C31 114.9(14) .
C35 C30 C29 130.6(13) .
C31 C30 C29 114.6(13) .
C32 C31 C30 121.0(16) .
C32 C31 H31 119.5 .
C30 C31 H31 119.5 .
C31 C32 C33 120.5(16) .
C31 C32 H32 119.8 .
C33 C32 H32 119.8 .
C32 C33 C34 120.8(16) .
C32 C33 N10 120.0(17) .
C34 C33 N10 119.2(18) .
C35 C34 C33 117.3(16) .
C35 C34 H34 121.3 .
C33 C34 H34 121.3 .
C34 C35 C30 125.5(14) .
C34 C35 N9 118.1(14) .
C30 C35 N9 116.3(13) .
O20 C36 O19 121.8(14) .
O20 C36 C37 119.5(13) .
O19 C36 C37 117.9(13) .
C42 C37 C38 120.1(15) .
C42 C37 C36 124.5(13) .
C38 C37 C36 114.7(13) .
C39 C38 C37 117.6(15) .
C39 C38 H38 121.2 .
C37 C38 H38 121.2 .
C40 C39 C38 120.3(16) .
C40 C39 H39 119.9 .
C38 C39 H39 119.9 .
C41 C40 C39 123.0(16) .
C41 C40 N12 117.7(17) .
C39 C40 N12 119.3(18) .
C40 C41 C42 117.8(15) .
C40 C41 H41 121.1 .
C42 C41 H41 121.1 .
C41 C42 C37 121.1(15) .
C41 C42 N11 119.5(13) .
C37 C42 N11 119.4(13) .
O4 N1 O3 123.7(16) .
O4 N1 C3 119.9(13) .
O3 N1 C3 116.3(14) .
O5 N2 O6 124.0(18) .
O5 N2 C5 117.9(18) .
O6 N2 C5 118.1(17) .
O10 N3 O9 125.2(14) .
O10 N3 C14 117.0(12) .
O9 N3 C14 117.6(13) .
O11 N4 O12 125.3(15) .
O11 N4 C12 118.0(14) .
O12 N4 C12 116.7(14) .
O15' N5 O16 111(4) .
O16 N5 O15 132(3) .
O15' N5 C17 129(4) .
O16 N5 C17 119.6(14) .
O15 N5 C17 108(3) .
O18' N6 C19 124(4) .
O17 N6 C19 122(4) .
O18' N6 O17' 131(5) .
C19 N6 O17' 104(4) .
O17 N6 O18 122(4) .
C19 N6 O18 116(3) .
O33 N7 O34 126.7(15) .
O33 N7 C24 118.0(14) .
O34 N7 C24 115.3(16) .
O35 N8 O36 125.1(15) .
O35 N8 C26 119.4(16) .
O36 N8 C26 115.2(14) .
O28 N9 O27 124.0(14) .
O28 N9 C35 116.9(13) .
O27 N9 C35 119.1(13) .
O29 N10 O30 126.1(19) .
O29 N10 C33 117(2) .
O30 N10 C33 116.7(19) .
O21 N11 O22 124.9(14) .
O21 N11 C42 117.4(13) .
O22 N11 C42 117.7(13) .
O23 N12 O24' 119(3) .
O23 N12 O24 121(3) .
O23 N12 C40 121(2) .
O24' N12 C40 115(3) .
O24 N12 C40 111(2) .
C1 O1 Sm2 95.4(8) .
C1 O2 Sm2 92.7(7) .
C8 O7 Sm2 139.2(9) .
C8 O8 Sm1 135.8(9) .
C15 O13 Sm1 160.9(9) 1_554
C15 O14 Sm2 117.1(8) .
C36 O19 Sm2 158.9(9) .
C36 O19 Sm1 88.2(8) .
Sm2 O19 Sm1 112.8(4) .
C36 O20 Sm1 97.7(9) .
C29 O25 Sm1 149.3(9) .
C29 O25 Sm2 92.2(9) .
Sm1 O25 Sm2 112.3(4) .
C29 O26 Sm2 94.2(9) .
C22 O31 Sm2 162.8(10) .
C22 O32 Sm1 136.1(9) 1_554
O13 Sm1 O32 92.9(3) .
O13 Sm1 O25 150.8(3) .
O32 Sm1 O25 84.9(3) .
O13 Sm1 O8 82.2(3) .
O32 Sm1 O8 140.5(4) .
O25 Sm1 O8 81.2(3) .
O13 Sm1 O20 83.9(3) .
O32 Sm1 O20 138.2(4) .
O25 Sm1 O20 116.6(3) .
O8 Sm1 O20 80.5(4) .
O13 Sm1 O4W 73.3(3) .
O32 Sm1 O4W 72.6(3) .
O25 Sm1 O4W 78.3(3) .
O8 Sm1 O4W 68.5(4) .
O20 Sm1 O4W 143.3(4) .
O13 Sm1 O1W 70.6(3) .
O32 Sm1 O1W 73.2(3) .
O25 Sm1 O1W 135.2(3) .
O8 Sm1 O1W 138.6(3) .
O20 Sm1 O1W 66.4(3) .
O4W Sm1 O1W 128.0(3) .
O13 Sm1 O3W 134.9(3) .
O32 Sm1 O3W 74.1(3) .
O25 Sm1 O3W 72.4(3) .
O8 Sm1 O3W 134.3(3) .
O20 Sm1 O3W 79.0(3) .
O4W Sm1 O3W 137.0(3) .
O1W Sm1 O3W 64.3(3) .
O13 Sm1 O19 128.3(3) .
O32 Sm1 O19 136.0(3) .
O25 Sm1 O19 66.5(3) .
O8 Sm1 O19 69.5(3) .
O20 Sm1 O19 50.2(3) .
O4W Sm1 O19 128.2(3) .
O1W Sm1 O19 103.5(3) .
O3W Sm1 O19 65.9(3) .
O31 Sm2 O19 147.0(3) .
O31 Sm2 O7 139.9(3) .
O19 Sm2 O7 72.8(3) .
O31 Sm2 O14 108.3(3) .
O19 Sm2 O14 81.7(3) .
O7 Sm2 O14 74.0(3) .
O31 Sm2 O1 73.6(4) .
O19 Sm2 O1 79.5(3) .
O7 Sm2 O1 140.2(3) .
O14 Sm2 O1 74.2(3) .
O31 Sm2 O2W 71.0(4) .
O19 Sm2 O2W 141.8(3) .
O7 Sm2 O2W 70.2(3) .
O14 Sm2 O2W 79.3(4) .
O1 Sm2 O2W 125.5(3) .
O31 Sm2 O26 74.0(4) .
O19 Sm2 O26 116.2(4) .
O7 Sm2 O26 82.4(4) .
O14 Sm2 O26 144.6(4) .
O1 Sm2 O26 136.4(4) .
O2W Sm2 O26 68.0(4) .
O31 Sm2 O2 74.4(3) .
O19 Sm2 O2 73.8(3) .
O7 Sm2 O2 139.7(3) .
O14 Sm2 O2 122.4(3) .
O1 Sm2 O2 50.8(3) .
O2W Sm2 O2 143.8(3) .
O26 Sm2 O2 92.6(3) .
O31 Sm2 O25 112.1(3) .
O19 Sm2 O25 66.9(3) .
O7 Sm2 O25 72.6(3) .
O14 Sm2 O25 139.4(3) .
O1 Sm2 O25 121.4(3) .
O2W Sm2 O25 109.7(3) .
O26 Sm2 O25 49.7(3) .
O2 Sm2 O25 73.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.246(15) .
C1 O1 1.274(15) .
C1 C2 1.521(18) .
C2 C3 1.400(19) .
C2 C7 1.405(19) .
C3 C4 1.37(2) .
C3 N1 1.48(2) .
C4 C5 1.37(2) .
C4 H4 0.9300 .
C5 C6 1.35(2) .
C5 N2 1.47(2) .
C6 C7 1.37(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O7 1.250(18) .
C8 O8 1.260(18) .
C8 C9 1.500(17) .
C9 C10 1.39(2) .
C9 C14 1.39(2) .
C10 C11 1.391(19) .
C10 H10 0.9300 .
C11 C12 1.37(2) .
C11 H11 0.9300 .
C12 C13 1.374(19) .
C12 N4 1.482(17) .
C13 C14 1.361(18) .
C13 H13 0.9300 .
C14 N3 1.485(18) .
C15 O13 1.234(15) 1_556
C15 O14 1.260(15) .
C15 C16 1.541(18) .
C16 C17 1.36(2) .
C16 C21 1.38(2) .
C17 C18 1.36(2) .
C17 N5 1.47(2) .
C18 C19 1.34(3) .
C18 H18 0.9300 .
C19 C20 1.34(3) .
C19 N6 1.50(2) .
C20 C21 1.39(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O32 1.246(15) 1_556
C22 O31 1.260(15) .
C22 C23 1.470(18) .
C23 C28 1.398(18) .
C23 C24 1.413(17) .
C24 C25 1.367(18) .
C24 N7 1.475(18) .
C25 C26 1.37(2) .
C25 H25 0.9300 .
C26 C27 1.36(2) .
C26 N8 1.486(18) .
C27 C28 1.39(2) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O25 1.209(17) .
C29 O26 1.285(17) .
C29 C30 1.53(2) .
C30 C35 1.39(2) .
C30 C31 1.41(2) .
C31 C32 1.37(2) .
C31 H31 0.9300 .
C32 C33 1.37(2) .
C32 H32 0.9300 .
C33 C34 1.38(2) .
C33 N10 1.48(2) .
C34 C35 1.35(2) .
C34 H34 0.9300 .
C35 N9 1.490(18) .
C36 O20 1.231(17) .
C36 O19 1.274(17) .
C36 C37 1.53(2) .
C37 C42 1.396(19) .
C37 C38 1.40(2) .
C38 C39 1.39(2) .
C38 H38 0.9300 .
C39 C40 1.37(2) .
C39 H39 0.9300 .
C40 C41 1.36(2) .
C40 N12 1.45(2) .
C41 C42 1.38(2) .
C41 H41 0.9300 .
C42 N11 1.484(19) .
N1 O4 1.183(17) .
N1 O3 1.217(16) .
N2 O5 1.20(2) .
N2 O6 1.21(2) .
N3 O10 1.227(16) .
N3 O9 1.229(15) .
N4 O11 1.195(18) .
N4 O12 1.208(19) .
N5 O15' 1.24(6) .
N5 O16 1.258(18) .
N5 O15 1.27(6) .
N6 O18' 0.97(5) .
N6 O17 1.06(5) .
N6 O17' 1.55(11) .
N6 O18 1.56(6) .
N7 O33 1.222(18) .
N7 O34 1.235(18) .
N8 O35 1.182(19) .
N8 O36 1.26(2) .
N9 O28 1.230(17) .
N9 O27 1.234(17) .
N10 O29 1.19(2) .
N10 O30 1.21(2) .
N11 O21 1.209(17) .
N11 O22 1.224(16) .
N12 O23 1.17(3) .
N12 O24' 1.28(4) .
N12 O24 1.33(4) .
O1 Sm2 2.513(10) .
O2 Sm2 2.588(9) .
O1W Sm1 2.514(9) .
O2W Sm2 2.539(11) .
O3W Sm1 2.528(10) .
O4W Sm1 2.503(10) .
O7 Sm2 2.391(9) .
O8 Sm1 2.419(9) .
O13 Sm1 2.347(9) .
O14 Sm2 2.457(9) .
O19 Sm2 2.388(10) .
O19 Sm1 2.662(10) .
O20 Sm1 2.481(11) .
O25 Sm1 2.408(9) .
O25 Sm2 2.658(9) .
O26 Sm2 2.576(11) .
O31 Sm2 2.341(9) .
O32 Sm1 2.405(10) .
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
O2 C1 C2 C3 12(2) .
O1 C1 C2 C3 -168.4(13) .
O2 C1 C2 C7 -169.8(13) .
O1 C1 C2 C7 9(2) .
C7 C2 C3 C4 -1(2) .
C1 C2 C3 C4 176.8(13) .
C7 C2 C3 N1 -177.7(13) .
C1 C2 C3 N1 0(2) .
C2 C3 C4 C5 0(2) .
N1 C3 C4 C5 176.4(14) .
C3 C4 C5 C6 1(2) .
C3 C4 C5 N2 -177.6(14) .
C4 C5 C6 C7 1(3) .
N2 C5 C6 C7 178.8(14) .
C5 C6 C7 C2 -2(2) .
C3 C2 C7 C6 2(2) .
C1 C2 C7 C6 -175.6(13) .
O7 C8 C9 C10 -50(2) .
O8 C8 C9 C10 128.8(16) .
O7 C8 C9 C14 131.7(16) .
O8 C8 C9 C14 -50(2) .
C14 C9 C10 C11 2(3) .
C8 C9 C10 C11 -176.0(15) .
C9 C10 C11 C12 0(3) .
C10 C11 C12 C13 0(3) .
C10 C11 C12 N4 -179.4(14) .
C11 C12 C13 C14 -1(2) .
N4 C12 C13 C14 177.6(13) .
C12 C13 C14 C9 4(2) .
C12 C13 C14 N3 -176.4(13) .
C10 C9 C14 C13 -4(2) .
C8 C9 C14 C13 173.8(15) .
C10 C9 C14 N3 175.9(14) .
C8 C9 C14 N3 -6(2) .
O13 C15 C16 C17 -72.6(18) 1_556
O14 C15 C16 C17 111.0(16) .
O13 C15 C16 C21 100.2(15) 1_556
O14 C15 C16 C21 -76.2(16) .
C21 C16 C17 C18 -4(2) .
C15 C16 C17 C18 168.6(14) .
C21 C16 C17 N5 172.5(13) .
C15 C16 C17 N5 -15(2) .
C16 C17 C18 C19 0(2) .
N5 C17 C18 C19 -177.2(15) .
C17 C18 C19 C20 7(3) .
C17 C18 C19 N6 179.9(16) .
C18 C19 C20 C21 -9(3) .
N6 C19 C20 C21 178.2(16) .
C17 C16 C21 C20 2(2) .
C15 C16 C21 C20 -171.1(14) .
C19 C20 C21 C16 4(3) .
O32 C22 C23 C28 -149.1(13) 1_556
O31 C22 C23 C28 28.3(19) .
O32 C22 C23 C24 25(2) 1_556
O31 C22 C23 C24 -157.6(13) .
C28 C23 C24 C25 1(2) .
C22 C23 C24 C25 -173.4(13) .
C28 C23 C24 N7 -176.3(13) .
C22 C23 C24 N7 9(2) .
C23 C24 C25 C26 -1(2) .
N7 C24 C25 C26 176.7(14) .
C24 C25 C26 C27 -1(2) .
C24 C25 C26 N8 178.2(13) .
C25 C26 C27 C28 2(2) .
N8 C26 C27 C28 -177.0(14) .
C26 C27 C28 C23 -2(2) .
C24 C23 C28 C27 0(2) .
C22 C23 C28 C27 174.8(13) .
O25 C29 C30 C35 118.6(17) .
O26 C29 C30 C35 -65(2) .
O25 C29 C30 C31 -62(2) .
O26 C29 C30 C31 114.1(15) .
C35 C30 C31 C32 1(2) .
C29 C30 C31 C32 -178.2(14) .
C30 C31 C32 C33 -1(3) .
C31 C32 C33 C34 -1(3) .
C31 C32 C33 N10 -179.0(16) .
C32 C33 C34 C35 2(3) .
N10 C33 C34 C35 179.6(16) .
C33 C34 C35 C30 -1(3) .
C33 C34 C35 N9 -176.4(14) .
C31 C30 C35 C34 -1(2) .
C29 C30 C35 C34 178.7(16) .
C31 C30 C35 N9 174.9(13) .
C29 C30 C35 N9 -6(2) .
O20 C36 C37 C42 -110.1(17) .
O19 C36 C37 C42 80.0(18) .
O20 C36 C37 C38 80.1(17) .
O19 C36 C37 C38 -89.9(16) .
C42 C37 C38 C39 5(2) .
C36 C37 C38 C39 175.4(13) .
C37 C38 C39 C40 -4(2) .
C38 C39 C40 C41 0(3) .
C38 C39 C40 N12 -176.9(18) .
C39 C40 C41 C42 4(3) .
N12 C40 C41 C42 -179.3(18) .
C40 C41 C42 C37 -3(2) .
C40 C41 C42 N11 175.8(14) .
C38 C37 C42 C41 -1(2) .
C36 C37 C42 C41 -170.8(14) .
C38 C37 C42 N11 179.7(13) .
C36 C37 C42 N11 10(2) .
C4 C3 N1 O4 -94.2(17) .
C2 C3 N1 O4 82.6(18) .
C4 C3 N1 O3 81.8(17) .
C2 C3 N1 O3 -101.4(17) .
C6 C5 N2 O5 167.9(19) .
C4 C5 N2 O5 -14(2) .
C6 C5 N2 O6 -11(3) .
C4 C5 N2 O6 167.5(19) .
C13 C14 N3 O10 136.6(15) .
C9 C14 N3 O10 -44(2) .
C13 C14 N3 O9 -38(2) .
C9 C14 N3 O9 141.9(15) .
C11 C12 N4 O11 8(2) .
C13 C12 N4 O11 -170.5(17) .
C11 C12 N4 O12 -170.7(17) .
C13 C12 N4 O12 10(2) .
C18 C17 N5 O15' -9(5) .
C16 C17 N5 O15' 174(5) .
C18 C17 N5 O16 175.6(14) .
C16 C17 N5 O16 -1(2) .
C18 C17 N5 O15 1(4) .
C16 C17 N5 O15 -176(4) .
C18 C19 N6 O18' -178(4) .
C20 C19 N6 O18' -5(5) .
C18 C19 N6 O17 -5(5) .
C20 C19 N6 O17 168(4) .
C18 C19 N6 O17' 12(4) .
C20 C19 N6 O17' -175(3) .
C18 C19 N6 O18 175(3) .
C20 C19 N6 O18 -12(4) .
C25 C24 N7 O33 -116.9(15) .
C23 C24 N7 O33 60.5(17) .
C25 C24 N7 O34 63.1(17) .
C23 C24 N7 O34 -119.5(14) .
C27 C26 N8 O35 176.1(17) .
C25 C26 N8 O35 -3(2) .
C27 C26 N8 O36 -9(2) .
C25 C26 N8 O36 171.5(16) .
C34 C35 N9 O28 -30(2) .
C30 C35 N9 O28 154.2(15) .
C34 C35 N9 O27 149.9(16) .
C30 C35 N9 O27 -26(2) .
C32 C33 N10 O29 -169.8(19) .
C34 C33 N10 O29 12(3) .
C32 C33 N10 O30 6(3) .
C34 C33 N10 O30 -172(2) .
C41 C42 N11 O21 -164.7(15) .
C37 C42 N11 O21 14(2) .
C41 C42 N11 O22 15(2) .
C37 C42 N11 O22 -166.1(14) .
C41 C40 N12 O23 -2(4) .
C39 C40 N12 O23 175(2) .
C41 C40 N12 O24' 153(3) .
C39 C40 N12 O24' -30(4) .
C41 C40 N12 O24 -154(3) .
C39 C40 N12 O24 23(4) .
O2 C1 O1 Sm2 -7.6(14) .
C2 C1 O1 Sm2 173.2(10) .
O1 C1 O2 Sm2 7.4(13) .
C2 C1 O2 Sm2 -173.4(11) .
O8 C8 O7 Sm2 -43(2) .
C9 C8 O7 Sm2 136.0(12) .
O7 C8 O8 Sm1 18(2) .
C9 C8 O8 Sm1 -160.7(11) .
O13 C15 O14 Sm2 -5.7(18) 1_556
C16 C15 O14 Sm2 170.2(9) .
O20 C36 O19 Sm2 169.8(16) .
C37 C36 O19 Sm2 -20(3) .
O20 C36 O19 Sm1 -14.6(13) .
C37 C36 O19 Sm1 155.1(11) .
O19 C36 O20 Sm1 15.9(14) .
C37 C36 O20 Sm1 -153.7(10) .
O26 C29 O25 Sm1 147.9(13) .
C30 C29 O25 Sm1 -37(3) .
O26 C29 O25 Sm2 3.8(16) .
C30 C29 O25 Sm2 179.4(13) .
O25 C29 O26 Sm2 -4.0(16) .
C30 C29 O26 Sm2 -179.8(11) .
O32 C22 O31 Sm2 -83(3) 1_556
C23 C22 O31 Sm2 100(3) .
