#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:22:34 +0300 (Fri, 05 May 2023) $
#$Revision: 283204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/65/7246512.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_7246512
loop_
_publ_author_name
'Hunter, Lucy R.'
'Karlsson, Joshua K. G.'
'Sellars, Jonathan D.'
'Probert, Michael R.'
_publ_section_title
;
 (Z)-4,4′-Stilbene dicarboxylic acid, the overlooked metal--organic
 framework linker
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2353
_journal_page_last               2358
_journal_paper_doi               10.1039/D3CE00138E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C64 H50 O20 Sm2, 5(C3 H7 N O)'
_chemical_formula_sum            'C79 H85 N5 O25 Sm2'
_chemical_formula_weight         1805.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-06 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.2650(10)
_cell_angle_beta                 93.9650(10)
_cell_angle_gamma                93.6030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.65620(10)
_cell_length_b                   11.69050(10)
_cell_length_c                   35.0640(4)
_cell_measurement_reflns_used    41741
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2430
_cell_measurement_theta_min      2.0680
_cell_volume                     3939.56(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  48.00   0.50    3.22    --    8.74-102.00  78.00  100
  2  ω    -88.00   2.00   0.50    3.22    --   -8.04 -38.00-180.00  180
  3  ω    -89.00 -35.00   0.50    3.22    --   -8.04 -19.00 -90.00  108
  4  ω    -72.00 -35.00   0.50    3.22    --    8.74 -19.00 -30.00   74
  5  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00  60.00   92
  6  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00-180.00   92
  7  ω    -21.00  32.00   0.50    3.22    --    8.74 -77.00   0.00  106
  8  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00 -30.00   92
  9  ω    -72.00 -35.00   0.50    3.22    --    8.74 -19.00  60.00   74
 10  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00-150.00   92
 11  ω     -4.00  46.00   0.50    3.22    --    8.74 -99.00-180.00  100
 12  ω     -7.00  33.00   0.50    3.22    --    8.74  57.00-120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118826000
_diffrn_orient_matrix_UB_12      -0.0459880000
_diffrn_orient_matrix_UB_13      0.0124748000
_diffrn_orient_matrix_UB_21      0.0121844000
_diffrn_orient_matrix_UB_22      -0.0396685000
_diffrn_orient_matrix_UB_23      -0.0148061000
_diffrn_orient_matrix_UB_31      0.0717957000
_diffrn_orient_matrix_UB_32      0.0031542000
_diffrn_orient_matrix_UB_33      0.0060509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.855
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         14946
_refine_ls_number_restraints     808
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0229
_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)+(0.0210P)²+1.9215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13082
_reflns_number_total             14946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00138e2.cif
_cod_data_source_block           sm_stilbene_2d_fa
_cod_depositor_comments
'Adding full bibliography for 7246512--7246521.cif.'
_cod_database_code               7246512
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sm2 C79 O10 N5 H60'
_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_max   0.847
_shelx_estimated_absorpt_t_min   0.716
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O02S-C65 \\sim O21-C65
 with sigma of 0.02
 Sm1-H9A \\sim Sm1-H9B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O21)=Sof(H65A)=1-FVAR(1)
 Sof(O02S)=Sof(H65)=FVAR(1)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14A), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
  C63(H63), C65(H65A), C65(H65), C70(H70), C71(H71), C74(H74), C79(H79)
5.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
5.e Idealised tetrahedral OH refined as rotating group:
 O14(H14), O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 1.02489(2) 0.47970(2) 0.26181(2) 0.01433(4) Uani 1 1 d D . . . .
Sm2 Sm 0.52395(2) 0.51518(2) 0.24559(2) 0.01433(4) Uani 1 1 d . . . . .
O1 O 0.88620(15) 0.30900(13) 0.24321(4) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.68336(16) 0.38329(13) 0.22941(5) 0.0262(4) Uani 1 1 d . . . . .
O02S O 1.2447(4) 0.5704(2) 0.54577(8) 0.0683(12) Uani 0.784(6) 1 d D . P A 1
O3 O 0.65667(14) 0.68094(13) 0.26936(4) 0.0221(3) Uani 1 1 d . . . . .
O4 O 0.86904(15) 0.61826(13) 0.27541(5) 0.0233(3) Uani 1 1 d . . . . .
O5 O 0.36811(15) 0.57804(13) 0.28934(4) 0.0222(3) Uani 1 1 d . . . . .
O6 O 1.18398(15) 0.40125(13) 0.22351(4) 0.0226(3) Uani 1 1 d . . . . .
O7 O 0.64843(15) 0.58670(14) 0.19129(4) 0.0259(4) Uani 1 1 d . . . . .
H7A H 0.603612 0.561856 0.170014 0.039 Uiso 1 1 d R U . . .
H7B H 0.728392 0.556337 0.191213 0.039 Uiso 1 1 d R U . . .
O8 O 0.39725(15) 0.67006(13) 0.21509(4) 0.0236(3) Uani 1 1 d . . . . .
H8A H 0.418403 0.734361 0.227897 0.035 Uiso 1 1 d R U . . .
H8B H 0.308124 0.657051 0.217136 0.035 Uiso 1 1 d R U . . .
O9 O 0.90997(15) 0.41928(14) 0.32071(4) 0.0252(4) Uani 1 1 d G . . . .
H9A H 0.822506 0.431128 0.322443 0.038 Uiso 1 1 d DG U . . .
H9B H 0.949183 0.439641 0.343144 0.038 Uiso 1 1 d DG U . . .
O10 O 1.16335(15) 0.34198(13) 0.29984(5) 0.0235(3) Uani 1 1 d . . . . .
H10A H 1.247924 0.344559 0.292619 0.035 Uiso 1 1 d R U . . .
H10B H 1.172560 0.365225 0.323679 0.035 Uiso 1 1 d R U . . .
O11 O 0.15727(14) 0.59144(13) 0.31011(4) 0.0223(3) Uani 1 1 d . . . . .
O12 O 1.38042(15) 0.42192(13) 0.19419(4) 0.0237(3) Uani 1 1 d . . . . .
O13 O 0.4630(2) 0.29236(17) -0.01434(6) 0.0529(6) Uani 1 1 d . . . . .
O14 O 0.2440(2) 0.22464(16) -0.00817(6) 0.0422(5) Uani 1 1 d . . . . .
H14 H 0.224054 0.289305 -0.016078 0.063 Uiso 1 1 calc R U . . .
O15 O 0.9639(3) 0.6983(2) 0.50343(8) 0.0833(8) Uani 1 1 d . . . . .
O16 O 1.1888(3) 0.75438(18) 0.51063(6) 0.0622(6) Uani 1 1 d . . . . .
H16 H 1.193212 0.692044 0.521984 0.093 Uiso 1 1 calc R U . . .
O17 O 0.93219(14) -0.45327(13) 0.19711(4) 0.0205(3) Uani 1 1 d . . . . .
O18 O 1.11572(14) -0.35403(13) 0.22467(4) 0.0211(3) Uani 1 1 d . . . . .
O19 O 0.44109(14) 1.34123(13) 0.28038(4) 0.0208(3) Uani 1 1 d . . . . .
O20 O 0.62654(14) 1.43601(13) 0.30870(4) 0.0212(3) Uani 1 1 d . . . . .
O21 O 1.0795(10) 0.5476(9) 0.5595(3) 0.064(4) Uani 0.216(6) 1 d D . P A 2
O22 O 1.1776(3) 0.41328(18) 0.37883(6) 0.0641(7) Uani 1 1 d . . . . .
O23 O 0.53051(19) 0.55192(18) 0.11969(5) 0.0446(5) Uani 1 1 d . . . . .
O24 O 0.41620(18) 0.87537(16) 0.25507(6) 0.0470(5) Uani 1 1 d . . . . .
O25 O 0.16242(19) 0.42099(16) -0.02989(5) 0.0405(5) Uani 1 1 d . . . . .
N1 N 1.2524(3) 0.43973(19) 0.59043(7) 0.0421(6) Uani 1 1 d . . . . .
N2 N 1.2853(2) 0.4047(2) 0.43852(7) 0.0416(6) Uani 1 1 d . . . . .
N3 N 0.3251(2) 0.56148(18) 0.08544(6) 0.0338(5) Uani 1 1 d . . . . .
N4 N 0.26102(19) 1.01172(16) 0.24898(5) 0.0261(5) Uani 1 1 d . . . . .
N5 N 0.1722(2) 0.57602(18) -0.06728(7) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.7637(2) 0.30295(19) 0.22778(6) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.7136(2) 0.19585(18) 0.20530(6) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.7743(2) 0.09280(19) 0.21273(6) 0.0202(5) Uani 1 1 d . . . . .
H3 H 0.846576 0.090196 0.232436 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7299(2) -0.00570(19) 0.19162(6) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.769998 -0.075793 0.197686 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6272(2) -0.00408(19) 0.16153(6) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.5649(2) 0.09962(19) 0.15493(6) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.492744 0.102484 0.135186 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6063(2) 0.19768(19) 0.17657(6) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.561459 0.266561 0.171877 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5867(2) -0.1116(2) 0.13974(7) 0.0273(5) Uani 1 1 d . . . . .
H8 H 0.602246 -0.179778 0.153225 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5314(3) -0.1278(2) 0.10380(7) 0.0294(6) Uani 1 1 d . . . . .
H9 H 0.510465 -0.205359 0.095607 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4985(2) -0.0404(2) 0.07517(7) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.3681(2) -0.0487(2) 0.05493(7) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.304648 -0.112134 0.058855 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5937(3) 0.0489(2) 0.06671(7) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.684820 0.053567 0.078988 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3301(3) 0.0338(2) 0.02932(7) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.240188 0.027980 0.016342 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5564(3) 0.1306(2) 0.04061(7) 0.0317(6) Uani 1 1 d . . . . .
H14A H 0.622341 0.190654 0.035038 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4235(3) 0.1257(2) 0.02247(7) 0.0278(5) Uani 1 1 d . . . . .
C16 C 0.3814(3) 0.2223(2) -0.00223(7) 0.0345(6) Uani 1 1 d . . . . .
C17 C 0.7847(2) 0.69490(18) 0.27919(6) 0.0151(4) Uani 1 1 d . . . . .
C18 C 0.8350(2) 0.80832(18) 0.29766(6) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.7531(2) 0.90222(18) 0.29433(6) 0.0188(5) Uani 1 1 d . . . . .
H19 H 0.667246 0.895266 0.279227 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7959(2) 1.00551(19) 0.31289(6) 0.0211(5) Uani 1 1 d . . . . .
H20 H 0.741300 1.069760 0.309403 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9189(2) 1.01652(19) 0.33674(6) 0.0211(5) Uani 1 1 d . . . . .
C22 C 1.0011(2) 0.92228(19) 0.33947(6) 0.0225(5) Uani 1 1 d . . . . .
H22 H 1.085900 0.928564 0.355051 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9613(2) 0.81995(19) 0.31987(6) 0.0200(5) Uani 1 1 d . . . . .
H23 H 1.019883 0.757656 0.321529 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9593(2) 1.1268(2) 0.35736(7) 0.0285(5) Uani 1 1 d . . . . .
H24 H 0.952668 1.194428 0.343000 0.034 Uiso 1 1 calc R U . . .
C25 C 1.0044(2) 1.1405(2) 0.39428(7) 0.0287(6) Uani 1 1 d . . . . .
H25 H 1.032079 1.216277 0.403259 0.034 Uiso 1 1 calc R U . . .
C26 C 1.0148(2) 1.0483(2) 0.42231(7) 0.0264(5) Uani 1 1 d . . . . .
C27 C 1.1359(2) 1.0419(2) 0.44612(7) 0.0285(5) Uani 1 1 d . . . . .
H27 H 1.209041 1.099906 0.445404 0.034 Uiso 1 1 calc R U . . .
C28 C 1.1503(3) 0.9518(2) 0.47078(7) 0.0324(6) Uani 1 1 d . . . . .
H28 H 1.234467 0.947154 0.486234 0.039 Uiso 1 1 calc R U . . .
C29 C 1.0430(3) 0.8683(2) 0.47309(7) 0.0352(6) Uani 1 1 d . . . . .
C30 C 0.9189(3) 0.8775(2) 0.45098(8) 0.0401(7) Uani 1 1 d . . . . .
H30 H 0.843211 0.822719 0.453218 0.048 Uiso 1 1 calc R U . . .
C31 C 0.9055(3) 0.9658(2) 0.42590(7) 0.0333(6) Uani 1 1 d . . . . .
H31 H 0.820665 0.970771 0.410794 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0591(5) 0.7659(3) 0.49708(9) 0.0582(9) Uani 1 1 d . . . . .
C33 C 1.2571(2) 0.38097(18) 0.19606(6) 0.0172(4) Uani 1 1 d . . . . .
C34 C 1.1965(2) 0.30182(18) 0.16412(6) 0.0162(4) Uani 1 1 d . . . . .
C35 C 1.2654(2) 0.28943(19) 0.13079(6) 0.0198(5) Uani 1 1 d . . . . .
H35 H 1.350361 0.332938 0.127999 0.024 Uiso 1 1 calc R U . . .
C36 C 1.2110(2) 0.21427(19) 0.10172(6) 0.0219(5) Uani 1 1 d . . . . .
H36 H 1.257388 0.208436 0.078802 0.026 Uiso 1 1 calc R U . . .
C37 C 1.0877(2) 0.14648(18) 0.10583(6) 0.0191(5) Uani 1 1 d . . . . .
C38 C 1.0192(2) 0.15983(19) 0.13910(6) 0.0207(5) Uani 1 1 d . . . . .
H38 H 0.935368 0.115062 0.142193 0.025 Uiso 1 1 calc R U . . .
C39 C 1.0711(2) 0.23711(18) 0.16773(6) 0.0186(5) Uani 1 1 d . . . . .
H39 H 1.021527 0.246458 0.189955 0.022 Uiso 1 1 calc R U . . .
C40 C 1.0287(2) 0.06792(19) 0.07414(7) 0.0231(5) Uani 1 1 d . . . . .
H40 H 1.021203 0.100213 0.049512 0.028 Uiso 1 1 calc R U . . .
C41 C 0.9848(2) -0.04225(19) 0.07584(6) 0.0227(5) Uani 1 1 d . . . . .
H41 H 0.940203 -0.075031 0.052800 0.027 Uiso 1 1 calc R U . . .
C42 C 0.9951(2) -0.12101(19) 0.10818(6) 0.0204(5) Uani 1 1 d . . . . .
C43 C 0.8979(2) -0.21339(19) 0.10908(6) 0.0223(5) Uani 1 1 d . . . . .
H43 H 0.824710 -0.222445 0.089502 0.027 Uiso 1 1 calc R U . . .
C44 C 0.9050(2) -0.2929(2) 0.13786(6) 0.0226(5) Uani 1 1 d . . . . .
H44 H 0.837247 -0.355409 0.137783 0.027 Uiso 1 1 calc R U . . .
C45 C 1.0117(2) -0.28099(19) 0.16692(6) 0.0193(5) Uani 1 1 d . . . . .
C46 C 1.1103(2) -0.18949(19) 0.16608(7) 0.0234(5) Uani 1 1 d . . . . .
H46 H 1.183786 -0.181068 0.185585 0.028 Uiso 1 1 calc R U . . .
C47 C 1.1033(2) -0.11020(19) 0.13728(7) 0.0244(5) Uani 1 1 d . . . . .
H47 H 1.171889 -0.048307 0.137205 0.029 Uiso 1 1 calc R U . . .
C48 C 1.0201(2) -0.36807(18) 0.19780(6) 0.0177(5) Uani 1 1 d . . . . .
C49 C 0.2867(2) 0.61633(18) 0.31207(6) 0.0166(4) Uani 1 1 d . . . . .
C50 C 0.3437(2) 0.69714(18) 0.34408(6) 0.0169(4) Uani 1 1 d . . . . .
C51 C 0.2725(2) 0.70563(19) 0.37699(6) 0.0206(5) Uani 1 1 d . . . . .
H51 H 0.187746 0.660925 0.378918 0.025 Uiso 1 1 calc R U . . .
C52 C 0.3237(2) 0.77861(19) 0.40703(6) 0.0226(5) Uani 1 1 d . . . . .
H52 H 0.276562 0.780825 0.429905 0.027 Uiso 1 1 calc R U . . .
C53 C 0.4449(2) 0.84918(18) 0.40382(6) 0.0194(5) Uani 1 1 d . . . . .
C54 C 0.5156(2) 0.84034(19) 0.37052(6) 0.0210(5) Uani 1 1 d . . . . .
H54 H 0.598254 0.887368 0.368075 0.025 Uiso 1 1 calc R U . . .
C55 C 0.4673(2) 0.76413(18) 0.34102(6) 0.0186(5) Uani 1 1 d . . . . .
H55 H 0.517910 0.757484 0.318869 0.022 Uiso 1 1 calc R U . . .
C56 C 0.4967(2) 0.9292(2) 0.43566(6) 0.0232(5) Uani 1 1 d . . . . .
H56 H 0.499988 0.898462 0.460543 0.028 Uiso 1 1 calc R U . . .
C57 C 0.5394(2) 1.0395(2) 0.43344(6) 0.0230(5) Uani 1 1 d . . . . .
H57 H 0.576786 1.075714 0.456753 0.028 Uiso 1 1 calc R U . . .
C58 C 0.5366(2) 1.11311(19) 0.39970(6) 0.0206(5) Uani 1 1 d . . . . .
C59 C 0.4353(2) 1.10075(19) 0.36895(7) 0.0235(5) Uani 1 1 d . . . . .
H59 H 0.365244 1.039842 0.368645 0.028 Uiso 1 1 calc R U . . .
C60 C 0.4360(2) 1.17646(19) 0.33892(7) 0.0218(5) Uani 1 1 d . . . . .
H60 H 0.367388 1.166040 0.318177 0.026 Uiso 1 1 calc R U . . .
C61 C 0.5363(2) 1.26736(19) 0.33893(6) 0.0201(5) Uani 1 1 d . . . . .
C62 C 0.6372(2) 1.2800(2) 0.36938(7) 0.0246(5) Uani 1 1 d . . . . .
H62 H 0.706989 1.341146 0.369698 0.030 Uiso 1 1 calc R U . . .
C63 C 0.6366(2) 1.2043(2) 0.39913(7) 0.0251(5) Uani 1 1 d . . . . .
H63 H 0.706004 1.214741 0.419680 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5347(2) 1.35291(18) 0.30752(6) 0.0181(5) Uani 1 1 d . . . . .
C65 C 1.1897(4) 0.5104(3) 0.56710(10) 0.0593(9) Uani 1 1 d D . . . .
H65A H 1.255204 0.542820 0.550736 0.071 Uiso 0.216(6) 1 calc R U P A 2
H65 H 1.091695 0.512650 0.567694 0.071 Uiso 0.784(6) 1 calc R U P A 1
C66 C 1.1822(4) 0.3665(3) 0.61664(10) 0.0612(9) Uani 1 1 d . . . . .
H66A H 1.217791 0.386922 0.642913 0.092 Uiso 1 1 calc R U . . .
H66B H 1.199114 0.286331 0.610919 0.092 Uiso 1 1 calc R U . . .
H66C H 1.082013 0.376480 0.613865 0.092 Uiso 1 1 calc R U . . .
C67 C 1.4028(4) 0.4371(3) 0.59204(13) 0.0799(13) Uani 1 1 d . . . . .
H67A H 1.427920 0.363977 0.581118 0.120 Uiso 1 1 calc R U . . .
H67B H 1.440360 0.445130 0.618716 0.120 Uiso 1 1 calc R U . . .
H67C H 1.441573 0.500336 0.577371 0.120 Uiso 1 1 calc R U . . .
C68 C 1.2246(4) 0.5039(3) 0.45425(9) 0.0518(8) Uani 1 1 d . . . . .
H68A H 1.167833 0.539347 0.434082 0.078 Uiso 1 1 calc R U . . .
H68B H 1.298859 0.559338 0.464542 0.078 Uiso 1 1 calc R U . . .
H68C H 1.166023 0.480091 0.474769 0.078 Uiso 1 1 calc R U . . .
C69 C 1.3737(3) 0.3416(3) 0.46472(9) 0.0549(8) Uani 1 1 d . . . . .
H69A H 1.319504 0.312584 0.485493 0.082 Uiso 1 1 calc R U . . .
H69B H 1.451906 0.392546 0.475386 0.082 Uiso 1 1 calc R U . . .
H69C H 1.409148 0.277016 0.450907 0.082 Uiso 1 1 calc R U . . .
C70 C 1.2577(3) 0.3695(3) 0.40226(9) 0.0481(8) Uani 1 1 d . . . . .
H70 H 1.303714 0.305130 0.393760 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4113(3) 0.5840(2) 0.11609(7) 0.0329(6) Uani 1 1 d . . . . .
H71 H 0.379261 0.627543 0.136530 0.039 Uiso 1 1 calc R U . . .
C72 C 0.1891(4) 0.6081(4) 0.08234(12) 0.0845(14) Uani 1 1 d . . . . .
H72A H 0.116757 0.545426 0.082276 0.127 Uiso 1 1 calc R U . . .
H72B H 0.178194 0.649932 0.058513 0.127 Uiso 1 1 calc R U . . .
H72C H 0.180507 0.660488 0.104138 0.127 Uiso 1 1 calc R U . . .
C73 C 0.3639(3) 0.4919(3) 0.05351(8) 0.0416(7) Uani 1 1 d . . . . .
H73A H 0.395228 0.541910 0.033322 0.062 Uiso 1 1 calc R U . . .
H73B H 0.283300 0.442411 0.043465 0.062 Uiso 1 1 calc R U . . .
H73C H 0.439355 0.444317 0.062201 0.062 Uiso 1 1 calc R U . . .
C74 C 0.2997(3) 0.9105(2) 0.25935(8) 0.0358(6) Uani 1 1 d . . . . .
H74 H 0.233958 0.860910 0.270888 0.043 Uiso 1 1 calc R U . . .
C75 C 0.3539(3) 1.0891(2) 0.22951(9) 0.0421(7) Uani 1 1 d . . . . .
H75A H 0.448501 1.062957 0.232257 0.063 Uiso 1 1 calc R U . . .
H75B H 0.353290 1.166487 0.240769 0.063 Uiso 1 1 calc R U . . .
H75C H 0.322883 1.090087 0.202316 0.063 Uiso 1 1 calc R U . . .
C76 C 0.1179(3) 1.0432(3) 0.25020(9) 0.0469(8) Uani 1 1 d . . . . .
H76A H 0.116382 1.117493 0.263612 0.070 Uiso 1 1 calc R U . . .
H76B H 0.064653 0.984747 0.263751 0.070 Uiso 1 1 calc R U . . .
H76C H 0.076186 1.048492 0.224064 0.070 Uiso 1 1 calc R U . . .
C77 C 0.0747(3) 0.6373(3) -0.04587(11) 0.0609(9) Uani 1 1 d . . . . .
H77A H 0.044537 0.590301 -0.024806 0.091 Uiso 1 1 calc R U . . .
H77B H -0.006332 0.653137 -0.062879 0.091 Uiso 1 1 calc R U . . .
H77C H 0.120297 0.709796 -0.035537 0.091 Uiso 1 1 calc R U . . .
C78 C 0.2219(3) 0.6289(3) -0.10172(9) 0.0533(8) Uani 1 1 d . . . . .
H78A H 0.296590 0.585319 -0.111133 0.080 Uiso 1 1 calc R U . . .
H78B H 0.257421 0.708043 -0.095580 0.080 Uiso 1 1 calc R U . . .
H78C H 0.145004 0.628820 -0.121480 0.080 Uiso 1 1 calc R U . . .
C79 C 0.2096(3) 0.4738(2) -0.05670(8) 0.0339(6) Uani 1 1 d . . . . .
H79 H 0.277274 0.438802 -0.070652 0.041 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.1173
1 0 1 0.0879
2 0 -1 0.0736
-2 0 1 0.0756
0 1 -2 0.0935
0 -1 2 0.0935
-1 2 0 0.1290
-2 1 -1 0.0982
2 -1 -1 0.0994
0 0 -1 0.0364
0 0 1 0.0689
0 -1 1 0.0868
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O9 74.75(5) . . ?
O1 Sm1 O10 82.26(5) . . ?
O1 Sm1 O17 83.08(5) . 1_565 ?
O1 Sm1 O18 132.46(5) . 1_565 ?
O4 Sm1 O1 106.21(5) . . ?
O4 Sm1 O9 72.74(5) . . ?
O4 Sm1 O10 135.82(5) . . ?
O4 Sm1 O11 79.05(5) . 1_655 ?
O4 Sm1 O17 74.73(5) . 1_565 ?
O4 Sm1 O18 78.58(5) . 1_565 ?
O6 Sm1 O1 83.41(5) . . ?
O6 Sm1 O4 152.03(5) . . ?
O6 Sm1 O9 135.08(5) . . ?
O6 Sm1 O10 70.62(5) . . ?
O6 Sm1 O11 106.34(5) . 1_655 ?
O6 Sm1 O17 80.63(5) . 1_565 ?
O6 Sm1 O18 75.84(5) . 1_565 ?
O9 Sm1 O17 133.11(5) . 1_565 ?
O9 Sm1 O18 145.71(5) . 1_565 ?
O10 Sm1 O9 67.92(5) . . ?
O10 Sm1 O17 148.97(5) . 1_565 ?
O10 Sm1 O18 127.55(5) . 1_565 ?
O11 Sm1 O1 149.15(5) 1_655 . ?
O11 Sm1 O9 78.15(5) 1_655 . ?
O11 Sm1 O10 74.04(5) 1_655 . ?
O11 Sm1 O17 126.92(5) 1_655 1_565 ?
O11 Sm1 O18 78.31(5) 1_655 1_565 ?
O18 Sm1 O17 51.86(5) 1_565 1_565 ?
O2 Sm2 O3 106.21(5) . . ?
O2 Sm2 O5 148.53(5) . . ?
O2 Sm2 O7 70.94(5) . . ?
O2 Sm2 O8 138.37(5) . . ?
O2 Sm2 O12 83.80(5) . 1_455 ?
O2 Sm2 O19 78.33(5) . 1_545 ?
O2 Sm2 O20 73.09(5) . 1_545 ?
O3 Sm2 O5 82.04(5) . . ?
O3 Sm2 O7 74.72(5) . . ?
O3 Sm2 O8 77.81(5) . . ?
O3 Sm2 O12 148.16(5) . 1_455 ?
O3 Sm2 O19 129.48(5) . 1_545 ?
O3 Sm2 O20 81.06(5) . 1_545 ?
O5 Sm2 O7 139.64(5) . . ?
O5 Sm2 O8 72.70(5) . . ?
O5 Sm2 O12 105.33(5) . 1_455 ?
O5 Sm2 O19 73.46(5) . 1_545 ?
O5 Sm2 O20 78.50(5) . 1_545 ?
O7 Sm2 O8 70.44(5) . . ?
O7 Sm2 O19 145.88(5) . 1_545 ?
O7 Sm2 O20 128.19(5) . 1_545 ?
O8 Sm2 O19 131.70(5) . 1_545 ?
O8 Sm2 O20 146.19(5) . 1_545 ?
O12 Sm2 O7 80.57(5) 1_455 . ?
O12 Sm2 O8 75.17(5) 1_455 . ?
O12 Sm2 O19 81.77(5) 1_455 1_545 ?
O12 Sm2 O20 130.57(5) 1_455 1_545 ?
O19 Sm2 O20 51.44(5) 1_545 1_545 ?
C1 O1 Sm1 126.58(14) . . ?
C1 O2 Sm2 167.19(15) . . ?
C17 O3 Sm2 129.88(13) . . ?
C17 O4 Sm1 174.23(15) . . ?
C49 O5 Sm2 177.20(15) . . ?
C33 O6 Sm1 162.85(14) . . ?
Sm2 O7 H7A 109.4 . . ?
Sm2 O7 H7B 109.4 . . ?
H7A O7 H7B 104.6 . . ?
Sm2 O8 H8A 109.5 . . ?
Sm2 O8 H8B 109.6 . . ?
H8A O8 H8B 104.4 . . ?
Sm1 O9 H9A 119.0 . . ?
Sm1 O9 H9B 119.6 . . ?
H9A O9 H9B 104.4 . . ?
Sm1 O10 H10A 109.4 . . ?
Sm1 O10 H10B 109.2 . . ?
H10A O10 H10B 104.5 . . ?
C49 O11 Sm1 127.12(14) . 1_455 ?
C33 O12 Sm2 125.88(14) . 1_655 ?
C16 O14 H14 109.5 . . ?
C32 O16 H16 109.5 . . ?
C48 O17 Sm1 92.92(12) . 1_545 ?
C48 O18 Sm1 94.13(12) . 1_545 ?
C64 O19 Sm2 95.38(12) . 1_565 ?
C64 O20 Sm2 92.16(12) . 1_565 ?
C65 N1 C66 124.5(3) . . ?
C65 N1 C67 119.5(3) . . ?
C66 N1 C67 115.9(3) . . ?
C68 N2 C69 116.8(2) . . ?
C70 N2 C68 122.1(3) . . ?
C70 N2 C69 121.1(3) . . ?
C71 N3 C72 120.7(3) . . ?
C71 N3 C73 121.5(2) . . ?
C72 N3 C73 117.7(2) . . ?
C74 N4 C75 120.5(2) . . ?
C74 N4 C76 122.1(2) . . ?
C75 N4 C76 116.5(2) . . ?
C77 N5 C78 117.8(2) . . ?
C79 N5 C77 120.7(3) . . ?
C79 N5 C78 121.4(2) . . ?
O1 C1 C2 118.09(19) . . ?
O2 C1 O1 123.3(2) . . ?
O2 C1 C2 118.53(19) . . ?
C3 C2 C1 120.35(19) . . ?
C3 C2 C7 118.9(2) . . ?
C7 C2 C1 120.71(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C8 118.5(2) . . ?
C6 C5 C8 123.9(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C8 H8 115.1 . . ?
C9 C8 C5 129.8(2) . . ?
C9 C8 H8 115.1 . . ?
C8 C9 H9 115.8 . . ?
C8 C9 C10 128.4(2) . . ?
C10 C9 H9 115.8 . . ?
C11 C10 C9 118.9(2) . . ?
C12 C10 C9 122.8(2) . . ?
C12 C10 C11 118.2(2) . . ?
C10 C11 H11 119.5 . . ?
C13 C11 C10 121.0(2) . . ?
C13 C11 H11 119.5 . . ?
C10 C12 H12 119.7 . . ?
C14 C12 C10 120.6(2) . . ?
C14 C12 H12 119.7 . . ?
C11 C13 H13 119.9 . . ?
C11 C13 C15 120.2(2) . . ?
C15 C13 H13 119.9 . . ?
C12 C14 H14A 119.7 . . ?
C12 C14 C15 120.6(2) . . ?
C15 C14 H14A 119.7 . . ?
C13 C15 C16 121.5(2) . . ?
C14 C15 C13 119.2(2) . . ?
C14 C15 C16 119.3(2) . . ?
O13 C16 O14 123.7(2) . . ?
O13 C16 C15 123.6(3) . . ?
O14 C16 C15 112.6(2) . . ?
O3 C17 O4 123.51(19) . . ?
O3 C17 C18 116.83(18) . . ?
O4 C17 C18 119.62(18) . . ?
C19 C18 C17 120.26(18) . . ?
C19 C18 C23 119.1(2) . . ?
C23 C18 C17 120.53(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C24 119.6(2) . . ?
C22 C21 C20 118.1(2) . . ?
C22 C21 C24 122.3(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C21 C24 H24 116.8 . . ?
C25 C24 C21 126.4(2) . . ?
C25 C24 H24 116.8 . . ?
C24 C25 H25 117.0 . . ?
C24 C25 C26 125.9(2) . . ?
C26 C25 H25 117.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 C31 118.2(2) . . ?
C31 C26 C25 121.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 C32 121.8(3) . . ?
C30 C29 C32 119.0(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
O15 C32 O16 122.7(3) . . ?
O15 C32 C29 123.7(4) . . ?
O16 C32 C29 113.6(3) . . ?
O6 C33 O12 123.6(2) . . ?
O6 C33 C34 118.70(18) . . ?
O12 C33 C34 117.68(19) . . ?
C35 C34 C33 120.63(18) . . ?
C35 C34 C39 118.96(19) . . ?
C39 C34 C33 120.40(19) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.54(19) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C40 120.1(2) . . ?
C38 C37 C36 118.5(2) . . ?
C38 C37 C40 121.30(19) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
C37 C40 H40 115.9 . . ?
C41 C40 C37 128.3(2) . . ?
C41 C40 H40 115.9 . . ?
C40 C41 H41 115.1 . . ?
C40 C41 C42 129.7(2) . . ?
C42 C41 H41 115.1 . . ?
C43 C42 C41 118.83(19) . . ?
C43 C42 C47 118.1(2) . . ?
C47 C42 C41 123.0(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(2) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C48 119.95(19) . . ?
C46 C45 C44 118.8(2) . . ?
C46 C45 C48 121.28(19) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.3(2) . . ?
C46 C47 H47 119.8 . . ?
O17 C48 Sm1 61.17(11) . 1_545 ?
O17 C48 O18 120.82(19) . . ?
O17 C48 C45 120.13(18) . . ?
O18 C48 Sm1 59.86(11) . 1_545 ?
O18 C48 C45 119.05(18) . . ?
C45 C48 Sm1 174.61(15) . 1_545 ?
O5 C49 O11 124.2(2) . . ?
O5 C49 C50 119.22(18) . . ?
O11 C49 C50 116.54(18) . . ?
C51 C50 C49 119.60(18) . . ?
C51 C50 C55 119.7(2) . . ?
C55 C50 C49 120.72(19) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(2) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C56 119.9(2) . . ?
C54 C53 C52 118.6(2) . . ?
C54 C53 C56 121.49(19) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C53 C56 H56 116.3 . . ?
C57 C56 C53 127.5(2) . . ?
C57 C56 H56 116.3 . . ?
C56 C57 H57 115.5 . . ?
C56 C57 C58 128.9(2) . . ?
C58 C57 H57 115.5 . . ?
C59 C58 C57 124.2(2) . . ?
C63 C58 C57 118.1(2) . . ?
C63 C58 C59 117.6(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.9(2) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.7(2) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 118.7(2) . . ?
C60 C61 C64 121.29(19) . . ?
C62 C61 C64 120.0(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.5(2) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.6(2) . . ?
C62 C63 H63 119.2 . . ?
O19 C64 Sm2 59.02(11) . 1_565 ?
O19 C64 O20 121.02(19) . . ?
O19 C64 C61 119.26(19) . . ?
O20 C64 Sm2 62.00(11) . 1_565 ?
O20 C64 C61 119.72(19) . . ?
C61 C64 Sm2 178.27(15) . 1_565 ?
O02S C65 N1 125.4(4) . . ?
O02S C65 H65 117.3 . . ?
O21 C65 N1 141.8(7) . . ?
O21 C65 H65A 109.1 . . ?
N1 C65 H65A 109.1 . . ?
N1 C65 H65 117.3 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N2 C68 H68A 109.5 . . ?
N2 C68 H68B 109.5 . . ?
N2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 C69 H69A 109.5 . . ?
N2 C69 H69B 109.5 . . ?
N2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O22 C70 N2 125.5(3) . . ?
O22 C70 H70 117.3 . . ?
N2 C70 H70 117.3 . . ?
O23 C71 N3 123.9(3) . . ?
O23 C71 H71 118.0 . . ?
N3 C71 H71 118.0 . . ?
N3 C72 H72A 109.5 . . ?
N3 C72 H72B 109.5 . . ?
N3 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C73 H73A 109.5 . . ?
N3 C73 H73B 109.5 . . ?
N3 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O24 C74 N4 124.4(3) . . ?
O24 C74 H74 117.8 . . ?
N4 C74 H74 117.8 . . ?
N4 C75 H75A 109.5 . . ?
N4 C75 H75B 109.5 . . ?
N4 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N4 C76 H76A 109.5 . . ?
N4 C76 H76B 109.5 . . ?
N4 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 H77A 109.5 . . ?
N5 C77 H77B 109.5 . . ?
N5 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 H78A 109.5 . . ?
N5 C78 H78B 109.5 . . ?
N5 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O25 C79 N5 124.3(3) . . ?
O25 C79 H79 117.9 . . ?
N5 C79 H79 117.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.3848(15) . ?
Sm1 O4 2.3425(15) . ?
Sm1 O6 2.3266(15) . ?
Sm1 O9 2.5057(15) . ?
Sm1 O10 2.5053(14) . ?
Sm1 O11 2.3667(14) 1_655 ?
Sm1 O17 2.5394(14) 1_565 ?
Sm1 O18 2.5099(14) 1_565 ?
Sm2 O2 2.3343(15) . ?
Sm2 O3 2.3583(14) . ?
Sm2 O5 2.3593(14) . ?
Sm2 O7 2.4553(15) . ?
Sm2 O8 2.4702(14) . ?
Sm2 O12 2.3948(15) 1_455 ?
Sm2 O19 2.5107(14) 1_545 ?
Sm2 O20 2.5763(15) 1_545 ?
O1 C1 1.264(3) . ?
O2 C1 1.258(3) . ?
O02S C65 1.168(5) . ?
O3 C17 1.259(2) . ?
O4 C17 1.259(3) . ?
O5 C49 1.252(3) . ?
O6 C33 1.259(3) . ?
O7 H7A 0.8708 . ?
O7 H7B 0.8700 . ?
O8 H8A 0.8727 . ?
O8 H8B 0.8727 . ?
O9 H9A 0.8704 . ?
O9 H9B 0.8705 . ?
O10 H10A 0.8705 . ?
O10 H10B 0.8702 . ?
O11 C49 1.262(2) . ?
O12 C33 1.262(2) . ?
O13 C16 1.206(3) . ?
O14 H14 0.8400 . ?
O14 C16 1.331(3) . ?
O15 C32 1.210(4) . ?
O16 H16 0.8400 . ?
O16 C32 1.324(4) . ?
O17 C48 1.266(3) . ?
O18 C48 1.273(3) . ?
O19 C64 1.266(3) . ?
O20 C64 1.271(3) . ?
O21 C65 1.190(9) . ?
O22 C70 1.231(4) . ?
O23 C71 1.233(3) . ?
O24 C74 1.239(3) . ?
O25 C79 1.234(3) . ?
N1 C65 1.320(4) . ?
N1 C66 1.444(4) . ?
N1 C67 1.452(4) . ?
N2 C68 1.446(4) . ?
N2 C69 1.455(4) . ?
N2 C70 1.332(4) . ?
N3 C71 1.324(3) . ?
N3 C72 1.451(4) . ?
N3 C73 1.454(3) . ?
N4 C74 1.315(3) . ?
N4 C75 1.449(3) . ?
N4 C76 1.456(3) . ?
N5 C77 1.457(4) . ?
N5 C78 1.465(4) . ?
N5 C79 1.323(3) . ?
C1 C2 1.500(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C6 1.404(3) . ?
C5 C8 1.474(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.339(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.481(3) . ?
C10 C11 1.399(3) . ?
C10 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C15 1.394(3) . ?
C14 H14A 0.9500 . ?
C14 C15 1.390(4) . ?
C15 C16 1.498(4) . ?
C17 C18 1.500(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(3) . ?
C21 C22 1.399(3) . ?
C21 C24 1.481(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.340(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.478(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 C30 1.393(4) . ?
C29 C32 1.488(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9500 . ?
C33 C34 1.499(3) . ?
C34 C35 1.393(3) . ?
C34 C39 1.402(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(3) . ?
C37 C38 1.391(3) . ?
C37 C40 1.485(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.334(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.478(3) . ?
C42 C43 1.388(3) . ?
C42 C47 1.406(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(3) . ?
C45 C46 1.389(3) . ?
C45 C48 1.504(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C49 C50 1.503(3) . ?
C50 C51 1.389(3) . ?
C50 C55 1.398(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.401(3) . ?
C53 C54 1.398(3) . ?
C53 C56 1.480(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.335(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.478(3) . ?
C58 C59 1.404(3) . ?
C58 C63 1.395(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(3) . ?
C61 C62 1.394(3) . ?
C61 C64 1.504(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(3) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O23 0.87 1.85 2.696(2) 162.3 . yes
O7 H7B O17 0.87 1.97 2.803(2) 158.5 1_565 yes
O8 H8A O24 0.87 1.89 2.742(3) 165.9 . yes
O8 H8B O18 0.87 1.89 2.760(2) 173.2 1_465 yes
O9 H9A O20 0.87 1.92 2.760(2) 160.3 1_545 yes
O10 H10A O19 0.87 1.95 2.813(2) 174.7 1_645 yes
O10 H10B O22 0.87 2.00 2.866(3) 175.2 . yes
O14 H14 O25 0.84 1.75 2.587(2) 172.7 . yes
O16 H16 O02S 0.84 1.75 2.570(3) 166.4 . yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 O2 -20.3(3) . . . . ?
Sm1 O1 C1 C2 157.57(14) . . . . ?
Sm1 O6 C33 O12 96.3(5) . . . . ?
Sm1 O6 C33 C34 -85.2(5) . . . . ?
Sm1 O11 C49 O5 -5.1(3) 1_455 . . . ?
Sm1 O11 C49 C50 175.02(13) 1_455 . . . ?
Sm1 O17 C48 O18 5.3(2) 1_545 . . . ?
Sm1 O17 C48 C45 -173.99(17) 1_545 . . . ?
Sm1 O18 C48 O17 -5.3(2) 1_545 . . . ?
Sm1 O18 C48 C45 173.93(16) 1_545 . . . ?
Sm2 O2 C1 O1 -83.7(7) . . . . ?
Sm2 O2 C1 C2 98.4(7) . . . . ?
Sm2 O3 C17 O4 4.7(3) . . . . ?
Sm2 O3 C17 C18 -172.94(13) . . . . ?
Sm2 O12 C33 O6 13.0(3) 1_655 . . . ?
Sm2 O12 C33 C34 -165.59(13) 1_655 . . . ?
Sm2 O19 C64 O20 0.3(2) 1_565 . . . ?
Sm2 O19 C64 C61 179.91(16) 1_565 . . . ?
Sm2 O20 C64 O19 -0.3(2) 1_565 . . . ?
Sm2 O20 C64 C61 -179.90(17) 1_565 . . . ?
O1 C1 C2 C3 24.0(3) . . . . ?
O1 C1 C2 C7 -155.8(2) . . . . ?
O2 C1 C2 C3 -158.0(2) . . . . ?
O2 C1 C2 C7 22.2(3) . . . . ?
O3 C17 C18 C19 -17.1(3) . . . . ?
O3 C17 C18 C23 159.94(19) . . . . ?
O4 C17 C18 C19 165.24(19) . . . . ?
O4 C17 C18 C23 -17.8(3) . . . . ?
O5 C49 C50 C51 -155.1(2) . . . . ?
O5 C49 C50 C55 25.1(3) . . . . ?
O6 C33 C34 C35 170.9(2) . . . . ?
O6 C33 C34 C39 -10.5(3) . . . . ?
O11 C49 C50 C51 24.8(3) . . . . ?
O11 C49 C50 C55 -155.0(2) . . . . ?
O12 C33 C34 C35 -10.4(3) . . . . ?
O12 C33 C34 C39 168.13(19) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C1 C2 C7 C6 177.26(19) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C3 C4 C5 C6 -3.7(3) . . . . ?
C3 C4 C5 C8 178.9(2) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
C4 C5 C8 C9 -154.8(3) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
C5 C8 C9 C10 1.9(4) . . . . ?
C6 C5 C8 C9 27.9(4) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C8 C5 C6 C7 179.3(2) . . . . ?
C8 C9 C10 C11 -132.2(3) . . . . ?
C8 C9 C10 C12 49.4(4) . . . . ?
C9 C10 C11 C13 176.8(2) . . . . ?
C9 C10 C12 C14 -177.9(2) . . . . ?
C10 C11 C13 C15 1.8(4) . . . . ?
C10 C12 C14 C15 0.3(4) . . . . ?
C11 C10 C12 C14 3.8(4) . . . . ?
C11 C13 C15 C14 2.4(4) . . . . ?
C11 C13 C15 C16 -174.2(2) . . . . ?
C12 C10 C11 C13 -4.8(4) . . . . ?
C12 C14 C15 C13 -3.4(4) . . . . ?
C12 C14 C15 C16 173.2(2) . . . . ?
C13 C15 C16 O13 -166.6(3) . . . . ?
C13 C15 C16 O14 15.8(3) . . . . ?
C14 C15 C16 O13 16.8(4) . . . . ?
C14 C15 C16 O14 -160.8(2) . . . . ?
C17 C18 C19 C20 176.80(19) . . . . ?
C17 C18 C23 C22 -174.46(19) . . . . ?
C18 C19 C20 C21 -3.0(3) . . . . ?
C19 C18 C23 C22 2.6(3) . . . . ?
C19 C20 C21 C22 3.7(3) . . . . ?
C19 C20 C21 C24 -177.7(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C20 C21 C24 C25 134.2(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C21 C24 C25 C26 -3.8(4) . . . . ?
C22 C21 C24 C25 -47.3(4) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C24 C21 C22 C23 -179.9(2) . . . . ?
C24 C25 C26 C27 132.6(3) . . . . ?
C24 C25 C26 C31 -47.5(4) . . . . ?
C25 C26 C27 C28 -175.9(2) . . . . ?
C25 C26 C31 C30 177.2(2) . . . . ?
C26 C27 C28 C29 -2.0(4) . . . . ?
C27 C26 C31 C30 -2.9(4) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C27 C28 C29 C32 175.3(2) . . . . ?
C28 C29 C30 C31 2.9(4) . . . . ?
C28 C29 C32 O15 171.0(3) . . . . ?
C28 C29 C32 O16 -9.8(4) . . . . ?
C29 C30 C31 C26 -0.6(4) . . . . ?
C30 C29 C32 O15 -12.1(5) . . . . ?
C30 C29 C32 O16 167.1(2) . . . . ?
C31 C26 C27 C28 4.2(4) . . . . ?
C32 C29 C30 C31 -174.1(3) . . . . ?
C33 C34 C35 C36 178.44(19) . . . . ?
C33 C34 C39 C38 -176.61(19) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C35 C34 C39 C38 2.0(3) . . . . ?
C35 C36 C37 C38 2.3(3) . . . . ?
C35 C36 C37 C40 178.7(2) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C36 C37 C40 C41 131.7(3) . . . . ?
C37 C38 C39 C34 -1.6(3) . . . . ?
C37 C40 C41 C42 -7.2(4) . . . . ?
C38 C37 C40 C41 -52.0(3) . . . . ?
C39 C34 C35 C36 -0.1(3) . . . . ?
C40 C37 C38 C39 -176.8(2) . . . . ?
C40 C41 C42 C43 154.1(2) . . . . ?
C40 C41 C42 C47 -29.2(4) . . . . ?
C41 C42 C43 C44 177.5(2) . . . . ?
C41 C42 C47 C46 -177.5(2) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C42 C47 C46 -0.7(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C43 C44 C45 C48 -179.2(2) . . . . ?
C44 C45 C46 C47 0.6(3) . . . . ?
C44 C45 C48 O17 1.3(3) . . . . ?
C44 C45 C48 O18 -178.0(2) . . . . ?
C45 C46 C47 C42 0.1(4) . . . . ?
C46 C45 C48 O17 -177.2(2) . . . . ?
C46 C45 C48 O18 3.5(3) . . . . ?
C47 C42 C43 C44 0.6(3) . . . . ?
C48 C45 C46 C47 179.1(2) . . . . ?
C49 C50 C51 C52 179.3(2) . . . . ?
C49 C50 C55 C54 178.20(19) . . . . ?
C50 C51 C52 C53 3.2(3) . . . . ?
C51 C50 C55 C54 -1.5(3) . . . . ?
C51 C52 C53 C54 -2.9(3) . . . . ?
C51 C52 C53 C56 178.3(2) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C52 C53 C56 C57 -133.5(3) . . . . ?
C53 C54 C55 C50 1.8(3) . . . . ?
C53 C56 C57 C58 5.2(4) . . . . ?
C54 C53 C56 C57 47.7(3) . . . . ?
C55 C50 C51 C52 -0.9(3) . . . . ?
C56 C53 C54 C55 179.2(2) . . . . ?
C56 C57 C58 C59 31.5(4) . . . . ?
C56 C57 C58 C63 -151.9(2) . . . . ?
C57 C58 C59 C60 177.2(2) . . . . ?
C57 C58 C63 C62 -177.2(2) . . . . ?
C58 C59 C60 C61 -0.9(4) . . . . ?
C59 C58 C63 C62 -0.3(4) . . . . ?
C59 C60 C61 C62 0.9(3) . . . . ?
C59 C60 C61 C64 -177.3(2) . . . . ?
C60 C61 C62 C63 -0.6(3) . . . . ?
C60 C61 C64 O19 -0.7(3) . . . . ?
C60 C61 C64 O20 178.9(2) . . . . ?
C61 C62 C63 C58 0.3(4) . . . . ?
C62 C61 C64 O19 -178.9(2) . . . . ?
C62 C61 C64 O20 0.7(3) . . . . ?
C63 C58 C59 C60 0.6(3) . . . . ?
C64 C61 C62 C63 177.6(2) . . . . ?
C66 N1 C65 O02S 179.8(3) . . . . ?
C66 N1 C65 O21 6.5(11) . . . . ?
C67 N1 C65 O02S 3.0(5) . . . . ?
C67 N1 C65 O21 -170.3(10) . . . . ?
C68 N2 C70 O22 -2.0(4) . . . . ?
C69 N2 C70 O22 175.3(3) . . . . ?
C72 N3 C71 O23 -176.2(3) . . . . ?
C73 N3 C71 O23 2.3(4) . . . . ?
C75 N4 C74 O24 3.1(4) . . . . ?
C76 N4 C74 O24 172.1(3) . . . . ?
C77 N5 C79 O25 3.4(4) . . . . ?
C78 N5 C79 O25 -173.8(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0013 1.0002 1.9898 -0.0212 -0.0692 0.0151
0.9978 0.0003 1.0125 0.0008 -0.0028 0.0778
1.9982 -0.0008 -0.9714 -0.0358 0.0388 0.1376
-1.9982 0.0008 0.9714 0.0358 -0.0388 -0.1376
0.0020 0.9982 -2.0055 -0.0709 -0.0099 -0.0088
-0.0020 -0.9982 2.0055 0.0709 0.0099 0.0088
-0.9980 1.9986 -0.0294 -0.0804 -0.0910 -0.0655
-1.9962 0.9990 -1.0341 -0.0351 -0.0486 -0.1464
1.9978 -1.0000 -0.9635 0.0102 0.0783 0.1345
0.0008 -0.0005 -0.9988 -0.0124 0.0148 -0.0060
-0.0008 0.0005 0.9988 0.0124 -0.0148 0.0060
-0.0011 -0.9987 1.0067 0.0585 0.0247 0.0029
