#------------------------------------------------------------------------------
#$Date: 2019-05-25 06:56:30 +0300 (Sat, 25 May 2019) $
#$Revision: 215523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/28/7232834.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_7232834
loop_
_publ_author_name
'Feng, Xun'
'Shang, Yapei'
'Zhang, Heng'
'Li, Rongfang'
'Wang, Weizhou'
'Zhang, Daoming'
'Wang, Liya'
'Li, Zhongjun'
_publ_section_title
;
 Enhanced luminescence and tunable magnetic properties of lanthanide
 coordination polymers based on fluorine substitution and phenanthroline
 ligand
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              16328
_journal_paper_doi               10.1039/C9RA01574D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C28 H11 F8 N2 Nd O9, C12 H8 N2'
_chemical_formula_sum            'C40 H19 F8 N4 Nd O9'
_chemical_formula_weight         995.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc21mts9
_audit_creation_date             2017-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-02-07 deposited with the CCDC.    2019-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.991(2)
_cell_angle_beta                 97.461(2)
_cell_angle_gamma                105.574(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3060(3)
_cell_length_b                   12.8480(3)
_cell_length_c                   13.3042(3)
_cell_measurement_reflns_used    20688
_cell_measurement_temperature    286.13(10)
_cell_measurement_theta_max      26.5190
_cell_measurement_theta_min      3.9620
_cell_volume                     1785.30(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286.13(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  29.00   1.00    1.61    --   -9.62 -99.00 -90.00   49
  2  ω    -77.00   7.00   1.00    1.61    --   -9.62 -57.00-180.00   84
  3  ω    -36.00  58.00   1.00    1.61    --   -9.62  77.00 -30.00   94
  4  ω    -19.00  82.00   1.00    1.61    --   10.64  19.00   0.00  101
  5  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00 -60.00   70
  6  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00  60.00   70
  7  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00-180.00   70
  8  ω     -6.00  78.00   1.00    1.61    --   10.64  57.00 120.00   84
  9  ω     -6.00  78.00   1.00    1.61    --   10.64  57.00  60.00   84
 10  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00 120.00   70
 11  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00   0.00   70
 12  ω    -20.00  50.00   1.00    1.61    --   10.64 -99.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0197535000
_diffrn_orient_matrix_UB_12      -0.0212998000
_diffrn_orient_matrix_UB_13      0.0421384000
_diffrn_orient_matrix_UB_21      0.0543888000
_diffrn_orient_matrix_UB_22      -0.0033280000
_diffrn_orient_matrix_UB_23      -0.0200524000
_diffrn_orient_matrix_UB_31      0.0326273000
_diffrn_orient_matrix_UB_32      0.0551940000
_diffrn_orient_matrix_UB_33      0.0302127000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33292
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.357
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6057
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra01574d2.cif
_cod_data_source_block           2017-9-7-nd-l45-phen
_cod_database_code               7232834
_shelx_shelxl_version_number     2014/7
_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   0.669
_shelx_estimated_absorpt_t_min   0.643
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.690
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
Nd01 Nd 0.41586(2) 0.83292(2) 0.44765(2) 0.01819(6) Uani 1 1 d .
F1 F 0.17262(16) 1.11834(14) 0.31977(14) 0.0436(5) Uani 1 1 d .
F2 F -0.04875(16) 0.98759(15) 0.20790(13) 0.0452(5) Uani 1 1 d .
F3 F -0.17530(16) 0.80460(16) 0.26597(15) 0.0539(5) Uani 1 1 d .
F4 F -0.06810(16) 0.74659(15) 0.42991(15) 0.0494(5) Uani 1 1 d .
F5 F 0.45918(16) 0.79782(15) 0.99372(14) 0.0483(5) Uani 1 1 d .
F6 F 0.70115(17) 0.87044(15) 1.08487(13) 0.0463(5) Uani 1 1 d .
F7 F 0.86899(16) 1.01062(17) 1.00628(15) 0.0594(6) Uani 1 1 d .
F8 F 0.79549(15) 1.07250(15) 0.83528(13) 0.0452(5) Uani 1 1 d .
O1 O 0.23402(16) 0.79852(14) 0.52929(14) 0.0272(4) Uani 1 1 d .
O2 O 0.14097(19) 0.89168(18) 0.63714(16) 0.0390(5) Uani 1 1 d .
O3 O 0.37890(15) 1.01098(13) 0.51318(14) 0.0216(4) Uani 1 1 d .
O4 O 0.34444(17) 1.16997(14) 0.50825(16) 0.0324(5) Uani 1 1 d .
O5 O 0.49728(17) 0.89059(14) 0.63900(14) 0.0262(4) Uani 1 1 d .
O6 O 0.57603(18) 1.07696(14) 0.70069(14) 0.0304(5) Uani 1 1 d .
O7 O 0.3073(2) 0.74586(19) 0.78311(18) 0.0501(6) Uani 1 1 d .
O8 O 0.32083(19) 0.92465(17) 0.78701(16) 0.0400(5) Uani 1 1 d .
H8 H 0.2555 0.8980 0.7432 0.060 Uiso 1 1 calc GR
O9 O 0.22483(17) 0.75321(16) 0.30958(15) 0.0347(5) Uani 1 1 d .
H9A H 0.2364 0.7236 0.2486 0.052 Uiso 1 1 d R
H9B H 0.1822 0.6879 0.3154 0.052 Uiso 1 1 d R
N1 N 0.3680(2) 0.62991(17) 0.46865(17) 0.0245(5) Uani 1 1 d .
N2 N 0.4642(2) 0.68561(17) 0.30196(17) 0.0252(5) Uani 1 1 d .
C1 C 0.1115(2) 0.9026(2) 0.4624(2) 0.0229(6) Uani 1 1 d .
C2 C 0.1742(2) 1.0002(2) 0.4353(2) 0.0217(6) Uani 1 1 d .
C3 C 0.1157(3) 1.0279(2) 0.3518(2) 0.0269(6) Uani 1 1 d .
C4 C 0.0004(3) 0.9620(2) 0.2930(2) 0.0302(7) Uani 1 1 d .
C5 C -0.0614(2) 0.8690(2) 0.3212(2) 0.0325(7) Uani 1 1 d .
C6 C -0.0060(2) 0.8408(2) 0.4054(2) 0.0295(7) Uani 1 1 d .
C7 C 0.1677(2) 0.8612(2) 0.5503(2) 0.0248(6) Uani 1 1 d .
C8 C 0.3062(2) 1.0670(2) 0.4899(2) 0.0226(6) Uani 1 1 d .
C9 C 0.5860(2) 0.9613(2) 0.81782(19) 0.0225(6) Uani 1 1 d .
C10 C 0.4991(2) 0.8904(2) 0.8596(2) 0.0242(6) Uani 1 1 d .
C11 C 0.5403(3) 0.8637(2) 0.9503(2) 0.0287(6) Uani 1 1 d .
C12 C 0.6637(3) 0.9028(2) 1.0001(2) 0.0311(7) Uani 1 1 d .
C13 C 0.7479(3) 0.9729(2) 0.9601(2) 0.0342(7) Uani 1 1 d .
C14 C 0.7077(3) 1.0033(2) 0.8710(2) 0.0289(6) Uani 1 1 d .
C15 C 0.5486(2) 0.9784(2) 0.7098(2) 0.0226(6) Uani 1 1 d .
C16 C 0.3642(3) 0.8442(3) 0.8055(2) 0.0306(7) Uani 1 1 d .
C17 C 0.3222(3) 0.6017(2) 0.5493(2) 0.0326(7) Uani 1 1 d .
H17 H 0.3100 0.6574 0.6001 0.039 Uiso 1 1 calc R
C18 C 0.2911(3) 0.4936(2) 0.5623(3) 0.0375(7) Uani 1 1 d .
H18 H 0.2591 0.4781 0.6203 0.045 Uiso 1 1 calc R
C19 C 0.3084(3) 0.4109(2) 0.4890(3) 0.0378(8) Uani 1 1 d .
H19 H 0.2881 0.3382 0.4964 0.045 Uiso 1 1 calc R
C20 C 0.3568(3) 0.4361(2) 0.4021(2) 0.0300(7) Uani 1 1 d .
C21 C 0.3803(3) 0.3543(2) 0.3222(3) 0.0436(8) Uani 1 1 d .
H21 H 0.3617 0.2806 0.3267 0.052 Uiso 1 1 calc R
C22 C 0.4281(3) 0.3821(2) 0.2421(3) 0.0459(9) Uani 1 1 d .
H22 H 0.4426 0.3272 0.1919 0.055 Uiso 1 1 calc R
C23 C 0.4580(3) 0.4939(2) 0.2305(2) 0.0328(7) Uani 1 1 d .
C24 C 0.5120(3) 0.5269(3) 0.1489(3) 0.0444(8) Uani 1 1 d .
H24 H 0.5285 0.4747 0.0974 0.053 Uiso 1 1 calc R
C25 C 0.5403(3) 0.6356(3) 0.1452(2) 0.0447(8) Uani 1 1 d .
H25 H 0.5768 0.6585 0.0916 0.054 Uiso 1 1 calc R
C26 C 0.5138(3) 0.7122(3) 0.2228(2) 0.0370(7) Uani 1 1 d .
H26 H 0.5321 0.7860 0.2186 0.044 Uiso 1 1 calc R
C27 C 0.4365(2) 0.5771(2) 0.3072(2) 0.0244(6) Uani 1 1 d .
C28 C 0.3854(2) 0.5475(2) 0.3945(2) 0.0235(6) Uani 1 1 d .
N3 N 0.0917(2) 0.5316(2) 0.2666(2) 0.0402(6) Uani 1 1 d .
N4 N 0.1715(2) 0.6047(2) 0.0982(2) 0.0412(7) Uani 1 1 d .
C29 C 0.0465(3) 0.4943(3) 0.3435(3) 0.0541(9) Uani 1 1 d .
H29 H 0.0413 0.5461 0.4017 0.065 Uiso 1 1 calc R
C30 C 0.0060(3) 0.3812(4) 0.3421(3) 0.0614(11) Uani 1 1 d .
H30 H -0.0279 0.3585 0.3969 0.074 Uiso 1 1 calc R
C31 C 0.0171(3) 0.3058(3) 0.2600(3) 0.0549(10) Uani 1 1 d .
H31 H -0.0057 0.2305 0.2592 0.066 Uiso 1 1 calc R
C32 C 0.0628(3) 0.3404(3) 0.1757(3) 0.0424(8) Uani 1 1 d .
C33 C 0.0736(4) 0.2639(3) 0.0845(3) 0.0596(10) Uani 1 1 d .
H33 H 0.0544 0.1883 0.0823 0.071 Uiso 1 1 calc R
C34 C 0.1107(4) 0.2991(3) 0.0028(3) 0.0604(10) Uani 1 1 d .
H34 H 0.1153 0.2474 -0.0558 0.073 Uiso 1 1 calc R
C35 C 0.1435(3) 0.4145(3) 0.0034(3) 0.0442(8) Uani 1 1 d .
C36 C 0.1767(3) 0.4542(3) -0.0822(3) 0.0565(10) Uani 1 1 d .
H36 H 0.1785 0.4044 -0.1432 0.068 Uiso 1 1 calc R
C37 C 0.2063(3) 0.5652(4) -0.0771(3) 0.0591(10) Uani 1 1 d .
H37 H 0.2285 0.5923 -0.1338 0.071 Uiso 1 1 calc R
C38 C 0.2024(3) 0.6364(3) 0.0147(3) 0.0505(9) Uani 1 1 d .
H38 H 0.2231 0.7123 0.0178 0.061 Uiso 1 1 calc R
C39 C 0.1405(3) 0.4941(2) 0.0934(2) 0.0353(7) Uani 1 1 d .
C40 C 0.0992(3) 0.4556(2) 0.1815(2) 0.0334(7) 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'
F F 0.0171 0.0103 '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'
Nd Nd -0.1943 3.0179 '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_
_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
O1 Nd01 Nd01 104.34(4) . 2_676
O1 Nd01 O3 71.65(6) . .
O1 Nd01 O3 134.32(6) . 2_676
O1 Nd01 O4 136.62(6) . 2_676
O1 Nd01 O5 73.76(6) . .
O1 Nd01 O6 121.75(6) . 2_676
O1 Nd01 O9 70.97(6) . .
O1 Nd01 N1 73.15(6) . .
O1 Nd01 N2 125.53(6) . .
O1 Nd01 C8 139.07(7) . 2_676
O3 Nd01 Nd01 36.23(4) . 2_676
O3 Nd01 Nd01 34.64(4) 2_676 2_676
O3 Nd01 O3 70.86(6) . 2_676
O3 Nd01 O4 116.24(5) . 2_676
O3 Nd01 O4 49.27(5) 2_676 2_676
O3 Nd01 O5 73.26(6) . .
O3 Nd01 O6 74.95(6) . 2_676
O3 Nd01 O9 95.98(6) . .
O3 Nd01 N1 142.68(6) . .
O3 Nd01 N1 130.77(6) 2_676 .
O3 Nd01 N2 152.47(6) . .
O3 Nd01 N2 99.41(6) 2_676 .
O3 Nd01 C8 92.92(6) . 2_676
O3 Nd01 C8 25.08(6) 2_676 2_676
O4 Nd01 Nd01 81.83(4) 2_676 2_676
O4 Nd01 C8 24.45(6) 2_676 2_676
O5 Nd01 Nd01 67.99(4) . 2_676
O5 Nd01 O3 71.20(6) . 2_676
O5 Nd01 O4 69.07(6) . 2_676
O5 Nd01 O6 136.87(6) . 2_676
O5 Nd01 N1 85.41(6) . .
O5 Nd01 N2 129.25(6) . .
O5 Nd01 C8 65.45(6) . 2_676
O6 Nd01 Nd01 69.10(4) 2_676 2_676
O6 Nd01 O3 71.30(6) 2_676 2_676
O6 Nd01 O4 100.80(6) 2_676 2_676
O6 Nd01 N1 136.22(6) 2_676 .
O6 Nd01 N2 77.54(6) 2_676 .
O6 Nd01 C8 88.05(7) 2_676 2_676
O9 Nd01 Nd01 121.81(5) . 2_676
O9 Nd01 O3 137.94(6) . 2_676
O9 Nd01 O4 141.72(6) . 2_676
O9 Nd01 O5 144.72(6) . .
O9 Nd01 O6 66.68(6) . 2_676
O9 Nd01 N1 83.93(7) . .
O9 Nd01 N2 73.72(7) . .
O9 Nd01 C8 149.77(7) . 2_676
N1 Nd01 Nd01 152.50(5) . 2_676
N1 Nd01 O4 82.24(6) . 2_676
N1 Nd01 N2 62.99(7) . .
N1 Nd01 C8 105.80(7) . 2_676
N2 Nd01 Nd01 129.48(5) . 2_676
N2 Nd01 O4 68.19(6) . 2_676
N2 Nd01 C8 85.20(7) . 2_676
C8 Nd01 Nd01 57.59(5) 2_676 2_676
C7 O1 Nd01 127.85(16) . .
Nd01 O3 Nd01 109.14(6) . 2_676
C8 O3 Nd01 97.66(14) . 2_676
C8 O3 Nd01 140.32(16) . .
C8 O4 Nd01 90.50(15) . 2_676
C15 O5 Nd01 138.83(16) . .
C15 O6 Nd01 135.72(17) . 2_676
C16 O8 H8 109.5 . .
Nd01 O9 H9A 115.0 . .
Nd01 O9 H9B 110.2 . .
H9A O9 H9B 91.0 . .
C17 N1 Nd01 121.62(17) . .
C17 N1 C28 117.6(2) . .
C28 N1 Nd01 120.74(17) . .
C26 N2 Nd01 122.67(18) . .
C26 N2 C27 118.0(2) . .
C27 N2 Nd01 119.35(17) . .
C2 C1 C7 123.3(2) . .
C6 C1 C2 118.4(2) . .
C6 C1 C7 118.3(2) . .
C1 C2 C8 120.8(2) . .
C3 C2 C1 118.3(2) . .
C3 C2 C8 120.7(2) . .
F1 C3 C2 121.1(2) . .
F1 C3 C4 116.5(2) . .
C4 C3 C2 122.2(2) . .
F2 C4 C3 120.2(3) . .
F2 C4 C5 120.5(2) . .
C5 C4 C3 119.2(3) . .
F3 C5 C4 120.1(3) . .
F3 C5 C6 120.3(3) . .
C4 C5 C6 119.6(2) . .
F4 C6 C1 119.4(2) . .
F4 C6 C5 118.3(2) . .
C5 C6 C1 122.2(3) . .
O1 C7 C1 118.1(2) . .
O2 C7 O1 126.0(3) . .
O2 C7 C1 115.9(2) . .
O3 C8 Nd01 57.27(12) . 2_676
O3 C8 C2 116.2(2) . .
O4 C8 Nd01 65.06(14) . 2_676
O4 C8 O3 121.3(2) . .
O4 C8 C2 122.4(2) . .
C2 C8 Nd01 165.80(17) . 2_676
C10 C9 C15 120.3(2) . .
C14 C9 C10 118.1(2) . .
C14 C9 C15 121.1(2) . .
C9 C10 C16 120.2(2) . .
C11 C10 C9 118.9(2) . .
C11 C10 C16 120.9(2) . .
F5 C11 C10 120.5(2) . .
F5 C11 C12 117.4(2) . .
C12 C11 C10 122.1(3) . .
F6 C12 C11 120.3(3) . .
F6 C12 C13 120.8(3) . .
C13 C12 C11 118.9(3) . .
F7 C13 C12 120.0(3) . .
F7 C13 C14 120.2(3) . .
C12 C13 C14 119.8(3) . .
F8 C14 C9 121.0(2) . .
F8 C14 C13 116.9(2) . .
C9 C14 C13 122.0(3) . .
O5 C15 O6 127.5(2) . .
O5 C15 C9 115.0(2) . .
O6 C15 C9 117.5(2) . .
O7 C16 O8 126.8(3) . .
O7 C16 C10 122.8(3) . .
O8 C16 C10 110.4(2) . .
N1 C17 H17 118.1 . .
N1 C17 C18 123.8(3) . .
C18 C17 H17 118.1 . .
C17 C18 H18 120.5 . .
C19 C18 C17 119.0(3) . .
C19 C18 H18 120.5 . .
C18 C19 H19 120.2 . .
C18 C19 C20 119.6(3) . .
C20 C19 H19 120.2 . .
C19 C20 C21 123.1(3) . .
C19 C20 C28 117.9(3) . .
C28 C20 C21 118.9(3) . .
C20 C21 H21 119.4 . .
C22 C21 C20 121.1(3) . .
C22 C21 H21 119.4 . .
C21 C22 H22 119.0 . .
C21 C22 C23 122.1(3) . .
C23 C22 H22 119.0 . .
C24 C23 C22 123.6(3) . .
C24 C23 C27 117.6(3) . .
C27 C23 C22 118.8(3) . .
C23 C24 H24 120.1 . .
C25 C24 C23 119.8(3) . .
C25 C24 H24 120.1 . .
C24 C25 H25 120.4 . .
C24 C25 C26 119.1(3) . .
C26 C25 H25 120.4 . .
N2 C26 C25 123.5(3) . .
N2 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
N2 C27 C23 122.0(3) . .
N2 C27 C28 118.6(2) . .
C23 C27 C28 119.4(2) . .
N1 C28 C20 122.1(3) . .
N1 C28 C27 118.3(2) . .
C20 C28 C27 119.7(2) . .
C29 N3 C40 118.2(3) . .
C38 N4 C39 117.7(3) . .
N3 C29 H29 118.2 . .
N3 C29 C30 123.5(4) . .
C30 C29 H29 118.2 . .
C29 C30 H30 120.6 . .
C31 C30 C29 118.7(4) . .
C31 C30 H30 120.6 . .
C30 C31 H31 119.9 . .
C30 C31 C32 120.2(3) . .
C32 C31 H31 119.9 . .
C31 C32 C33 122.9(3) . .
C31 C32 C40 117.9(3) . .
C40 C32 C33 119.2(3) . .
C32 C33 H33 119.3 . .
C34 C33 C32 121.3(3) . .
C34 C33 H33 119.3 . .
C33 C34 H34 119.3 . .
C33 C34 C35 121.3(3) . .
C35 C34 H34 119.3 . .
C36 C35 C34 123.2(3) . .
C36 C35 C39 117.2(3) . .
C39 C35 C34 119.6(3) . .
C35 C36 H36 119.7 . .
C37 C36 C35 120.5(3) . .
C37 C36 H36 119.7 . .
C36 C37 H37 121.0 . .
C36 C37 C38 118.0(3) . .
C38 C37 H37 121.0 . .
N4 C38 C37 124.7(3) . .
N4 C38 H38 117.6 . .
C37 C38 H38 117.6 . .
N4 C39 C35 121.9(3) . .
N4 C39 C40 119.2(3) . .
C35 C39 C40 118.9(3) . .
N3 C40 C32 121.4(3) . .
N3 C40 C39 119.0(3) . .
C32 C40 C39 119.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd01 Nd01 4.0539(3) 2_676
Nd01 O1 2.4276(18) .
Nd01 O3 2.5360(16) 2_676
Nd01 O3 2.4388(17) .
Nd01 O4 2.7093(19) 2_676
Nd01 O5 2.4736(17) .
Nd01 O6 2.4867(18) 2_676
Nd01 O9 2.4674(18) .
Nd01 N1 2.600(2) .
Nd01 N2 2.635(2) .
Nd01 C8 2.988(3) 2_676
F1 C3 1.350(3) .
F2 C4 1.337(3) .
F3 C5 1.346(3) .
F4 C6 1.353(3) .
F5 C11 1.348(3) .
F6 C12 1.338(3) .
F7 C13 1.337(3) .
F8 C14 1.351(3) .
O1 C7 1.254(3) .
O2 C7 1.244(3) .
O3 Nd01 2.5359(16) 2_676
O3 C8 1.278(3) .
O4 Nd01 2.7093(18) 2_676
O4 C8 1.237(3) .
O5 C15 1.250(3) .
O6 Nd01 2.4866(18) 2_676
O6 C15 1.255(3) .
O7 C16 1.206(3) .
O8 H8 0.8200 .
O8 C16 1.310(3) .
O9 H9A 0.8635 .
O9 H9B 0.8732 .
N1 C17 1.325(3) .
N1 C28 1.364(3) .
N2 C26 1.319(4) .
N2 C27 1.363(3) .
C1 C2 1.408(4) .
C1 C6 1.375(4) .
C1 C7 1.517(4) .
C2 C3 1.378(4) .
C2 C8 1.504(4) .
C3 C4 1.376(4) .
C4 C5 1.365(4) .
C5 C6 1.374(4) .
C8 Nd01 2.988(3) 2_676
C9 C10 1.406(4) .
C9 C14 1.370(4) .
C9 C15 1.522(4) .
C10 C11 1.380(4) .
C10 C16 1.499(4) .
C11 C12 1.372(4) .
C12 C13 1.368(4) .
C13 C14 1.382(4) .
C17 H17 0.9300 .
C17 C18 1.392(4) .
C18 H18 0.9300 .
C18 C19 1.359(4) .
C19 H19 0.9300 .
C19 C20 1.401(4) .
C20 C21 1.436(4) .
C20 C28 1.410(4) .
C21 H21 0.9300 .
C21 C22 1.326(5) .
C22 H22 0.9300 .
C22 C23 1.431(4) .
C23 C24 1.398(4) .
C23 C27 1.411(4) .
C24 H24 0.9300 .
C24 C25 1.359(4) .
C25 H25 0.9300 .
C25 C26 1.392(4) .
C26 H26 0.9300 .
C27 C28 1.438(4) .
N3 C29 1.322(4) .
N3 C40 1.361(4) .
N4 C38 1.317(4) .
N4 C39 1.355(4) .
C29 H29 0.9300 .
C29 C30 1.396(5) .
C30 H30 0.9300 .
C30 C31 1.345(5) .
C31 H31 0.9300 .
C31 C32 1.398(5) .
C32 C33 1.435(5) .
C32 C40 1.409(4) .
C33 H33 0.9300 .
C33 C34 1.336(5) .
C34 H34 0.9300 .
C34 C35 1.426(5) .
C35 C36 1.395(5) .
C35 C39 1.415(4) .
C36 H36 0.9300 .
C36 C37 1.359(5) .
C37 H37 0.9300 .
C37 C38 1.378(5) .
C38 H38 0.9300 .
C39 C40 1.446(4) .
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
O8 H8 O2 0.82 1.76 2.535(3) 157.0
O9 H9B N3 0.87 1.92 2.738(3) 155.7
