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patrickfuller/zn_bdc_dabco.cif

Created July 23, 2015 23:04
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Zn-BDC-DABCO Conformers
Raw
zn_bdc_dabco.cif
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_2
_audit_block_doi 10.5517/cc8kzh8
_database_code_depnum_ccdc_archive 'CCDC 255610'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.200401201 2005
_audit_update_record
;
2004-11-12 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common '[Zn2(bdc)(tmbdc)(dabco)]'
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C26 H28 N2 O8 Zn2'
_chemical_formula_weight 627.24
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Tetragonal
_symmetry_space_group_name_H-M P4/mmm
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
_cell_length_a 10.8954(9)
_cell_length_b 10.8954(9)
_cell_length_c 9.5689(11)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1135.92(19)
_cell_formula_units_Z 1
_cell_measurement_temperature 223(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.31
_exptl_crystal_size_mid 0.31
_exptl_crystal_size_min 0.13
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 0.917
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 322
_exptl_absorpt_coefficient_mu 1.086
_exptl_absorpt_correction_type semi-empirical
_exptl_absorpt_correction_T_min 0.7295
_exptl_absorpt_correction_T_max 0.8717
_exptl_absorpt_process_details 'Bruker SADABS'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 223(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'SMART CCD'
_diffrn_measurement_method 'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 6719
_diffrn_reflns_av_R_equivalents 0.0459
_diffrn_reflns_av_sigmaI/netI 0.0299
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_theta_min 2.13
_diffrn_reflns_theta_max 27.47
_reflns_number_total 816
_reflns_number_gt 775
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics DIAMOND
_computing_publication_material WORD
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+0.9222P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 816
_refine_ls_number_parameters 63
_refine_ls_number_restraints 6
_refine_ls_R_factor_all 0.0483
_refine_ls_R_factor_gt 0.0465
_refine_ls_wR_factor_ref 0.1572
_refine_ls_wR_factor_gt 0.1559
_refine_ls_goodness_of_fit_ref 1.421
_refine_ls_restrained_S_all 1.418
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.34980(7) 0.0184(3) Uani 1 8 d S . .
N1 N 0.5000 0.5000 0.1346(6) 0.0231(13) Uani 1 8 d S . .
O1 O 0.3186(4) 0.5252(4) 0.3867(4) 0.0285(15) Uani 0.50 1 d P . .
C1 C 0.2653(5) 0.5000 0.5000 0.0260(11) Uani 1 4 d S . .
C2 C 0.1269(5) 0.5000 0.5000 0.0288(12) Uani 1 4 d S . .
C3 C 0.0633(11) 0.5000 0.6180(13) 0.129(13) Uani 0.50 2 d SP . .
H3 H 0.1055 0.5000 0.7038 0.155 Uiso 0.50 2 calc SPR . .
C3A C 0.0634(13) 0.5953(14) 0.5617(17) 0.048(4) Uani 0.25 1 d P . .
C4 C 0.1345(18) 0.7044(19) 0.633(2) 0.077(7) Uani 0.25 1 d P . .
H4A H 0.0761 0.7633 0.6695 0.115 Uiso 0.25 1 calc PR . .
H4B H 0.1865 0.7442 0.5641 0.115 Uiso 0.25 1 calc PR . .
H4C H 0.1847 0.6729 0.7083 0.115 Uiso 0.25 1 calc PR . .
C1N C 0.4342(13) 0.3884(13) 0.0810(12) 0.033(5) Uani 0.25 1 d PU . .
C2N C 0.5000 0.371(2) 0.079(2) 0.036(6) Uani 0.25 2 d SPU . .
H1N H 0.4463 0.3194 0.1216 0.050 Uiso 0.50 1 d P . .
H2N H 0.3682 0.3682 0.1258 0.050 Uiso 0.50 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0214(4) 0.0214(4) 0.0125(5) 0.000 0.000 0.000
N1 0.026(2) 0.026(2) 0.018(3) 0.000 0.000 0.000
O1 0.0237(16) 0.034(4) 0.0273(16) 0.0024(15) 0.0023(13) 0.0038(15)
C1 0.019(2) 0.031(3) 0.028(2) 0.000 0.000 0.000
C2 0.020(2) 0.040(3) 0.025(2) 0.000 0.000 0.000
C3 0.017(6) 0.35(4) 0.024(5) 0.000 -0.001(4) 0.000
C3A 0.028(7) 0.063(9) 0.054(8) -0.037(7) 0.000(6) -0.005(6)
C4 0.047(10) 0.065(12) 0.119(18) -0.039(11) 0.001(10) -0.006(9)
C1N 0.057(13) 0.032(6) 0.012(4) 0.001(4) 0.000(5) -0.013(7)
C2N 0.066(16) 0.027(7) 0.013(6) -0.001(5) 0.000 0.000
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn1 O1 2.027(4) 14_655 ?
Zn1 O1 2.027(4) 2_665 ?
Zn1 O1 2.027(4) 4_565 ?
Zn1 O1 2.027(4) 15_665 ?
Zn1 O1 2.027(4) . ?
Zn1 O1 2.027(4) 16 ?
Zn1 O1 2.027(4) 3_655 ?
Zn1 O1 2.027(4) 13_565 ?
Zn1 N1 2.059(6) . ?
Zn1 Zn1 2.8746(14) 9_666 ?
N1 C2N 1.50(2) 4_565 ?
N1 C2N 1.50(2) 2_665 ?
N1 C2N 1.50(2) . ?
N1 C2N 1.50(2) 3_655 ?
N1 C1N 1.502(14) 15_665 ?
N1 C1N 1.502(14) 2_665 ?
N1 C1N 1.502(14) . ?
N1 C1N 1.502(14) 16 ?
N1 C1N 1.502(14) 3_655 ?
N1 C1N 1.502(14) 14_655 ?
N1 C1N 1.502(14) 4_565 ?
N1 C1N 1.502(14) 13_565 ?
O1 O1 0.550(8) 13_565 ?
O1 C1 1.260(4) . ?
C1 O1 1.260(4) 13_565 ?
C1 O1 1.260(4) 10_556 ?
C1 O1 1.260(4) 6_566 ?
C1 C2 1.508(8) . ?
C2 C3 1.325(12) 10_556 ?
C2 C3 1.325(12) . ?
C2 C3A 1.380(14) 6_566 ?
C2 C3A 1.380(14) 13_565 ?
C2 C3A 1.380(14) . ?
C2 C3A 1.380(14) 10_556 ?
C3 C3 1.38(2) 2_565 ?
C3A C3A 1.18(3) 10_556 ?
C3A C3A 1.38(3) 14 ?
C3A C4 1.57(2) . ?
C3A C3 1.810(16) 2_565 ?
C3A C3A 1.82(3) 5_556 ?
C3A C3 2.009(19) 10_556 ?
C1N C1N 0.71(3) 16 ?
C1N C2N 0.741(14) . ?
C1N C2N 1.396(15) 4_565 ?
C1N C1N 1.43(3) 14_655 ?
C1N C1N 1.55(2) 10 ?
C1N C1N 1.70(2) 7 ?
C1N C2N 1.705(16) 10 ?
C1N C1N 2.00(2) 3_655 ?
C1N C1N 2.00(2) 4_565 ?
C2N C1N 0.741(14) 14_655 ?
C2N C1N 1.396(15) 3_655 ?
C2N C1N 1.396(15) 16 ?
C2N C2N 1.52(4) 10 ?
C2N C1N 1.705(16) 10 ?
C2N C1N 1.705(16) 5_655 ?
C2N C2N 1.98(3) 3_655 ?
C2N C2N 1.98(3) 4_565 ?
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 Zn1 O1 15.6(2) 14_655 2_665 ?
O1 Zn1 O1 72.9(2) 14_655 4_565 ?
O1 Zn1 O1 88.26(4) 2_665 4_565 ?
O1 Zn1 O1 88.26(4) 14_655 15_665 ?
O1 Zn1 O1 103.5(2) 2_665 15_665 ?
O1 Zn1 O1 15.6(2) 4_565 15_665 ?
O1 Zn1 O1 154.5(2) 14_655 . ?
O1 Zn1 O1 159.9(2) 2_665 . ?
O1 Zn1 O1 88.26(4) 4_565 . ?
O1 Zn1 O1 72.9(2) 15_665 . ?
O1 Zn1 O1 88.26(4) 14_655 16 ?
O1 Zn1 O1 72.9(2) 2_665 16 ?
O1 Zn1 O1 154.5(2) 4_565 16 ?
O1 Zn1 O1 159.9(2) 15_665 16 ?
O1 Zn1 O1 103.5(2) . 16 ?
O1 Zn1 O1 103.5(2) 14_655 3_655 ?
O1 Zn1 O1 88.26(4) 2_665 3_655 ?
O1 Zn1 O1 159.9(2) 4_565 3_655 ?
O1 Zn1 O1 154.5(2) 15_665 3_655 ?
O1 Zn1 O1 88.26(4) . 3_655 ?
O1 Zn1 O1 15.6(2) 16 3_655 ?
O1 Zn1 O1 159.9(2) 14_655 13_565 ?
O1 Zn1 O1 154.5(2) 2_665 13_565 ?
O1 Zn1 O1 103.5(2) 4_565 13_565 ?
O1 Zn1 O1 88.26(4) 15_665 13_565 ?
O1 Zn1 O1 15.6(2) . 13_565 ?
O1 Zn1 O1 88.26(4) 16 13_565 ?
O1 Zn1 O1 72.9(2) 3_655 13_565 ?
O1 Zn1 N1 100.04(11) 14_655 . ?
O1 Zn1 N1 100.04(11) 2_665 . ?
O1 Zn1 N1 100.04(11) 4_565 . ?
O1 Zn1 N1 100.04(11) 15_665 . ?
O1 Zn1 N1 100.04(11) . . ?
O1 Zn1 N1 100.04(11) 16 . ?
O1 Zn1 N1 100.04(11) 3_655 . ?
O1 Zn1 N1 100.04(11) 13_565 . ?
O1 Zn1 Zn1 79.96(11) 14_655 9_666 ?
O1 Zn1 Zn1 79.96(11) 2_665 9_666 ?
O1 Zn1 Zn1 79.96(11) 4_565 9_666 ?
O1 Zn1 Zn1 79.96(11) 15_665 9_666 ?
O1 Zn1 Zn1 79.96(11) . 9_666 ?
O1 Zn1 Zn1 79.96(11) 16 9_666 ?
O1 Zn1 Zn1 79.96(11) 3_655 9_666 ?
O1 Zn1 Zn1 79.96(11) 13_565 9_666 ?
N1 Zn1 Zn1 180.0 . 9_666 ?
C2N N1 C2N 82.9(5) 4_565 2_665 ?
C2N N1 C2N 82.9(5) 4_565 . ?
C2N N1 C2N 138.8(16) 2_665 . ?
C2N N1 C2N 138.8(16) 4_565 3_655 ?
C2N N1 C2N 82.9(5) 2_665 3_655 ?
C2N N1 C2N 82.9(5) . 3_655 ?
C2N N1 C1N 129.6(6) 4_565 15_665 ?
C2N N1 C1N 55.5(5) 2_665 15_665 ?
C2N N1 C1N 109.1(6) . 15_665 ?
C2N N1 C1N 28.6(5) 3_655 15_665 ?
C2N N1 C1N 109.1(6) 4_565 2_665 ?
C2N N1 C1N 28.6(5) 2_665 2_665 ?
C2N N1 C1N 129.6(6) . 2_665 ?
C2N N1 C1N 55.5(5) 3_655 2_665 ?
C1N N1 C1N 27.2(10) 15_665 2_665 ?
C2N N1 C1N 55.5(5) 4_565 . ?
C2N N1 C1N 129.6(6) 2_665 . ?
C2N N1 C1N 28.6(5) . . ?
C2N N1 C1N 109.1(6) 3_655 . ?
C1N N1 C1N 131.0(10) 15_665 . ?
C1N N1 C1N 140.1(10) 2_665 . ?
C2N N1 C1N 28.6(5) 4_565 16 ?
C2N N1 C1N 109.1(6) 2_665 16 ?
C2N N1 C1N 55.5(5) . 16 ?
C2N N1 C1N 129.6(6) 3_655 16 ?
C1N N1 C1N 140.1(10) 15_665 16 ?
C1N N1 C1N 131.0(10) 2_665 16 ?
C1N N1 C1N 27.2(10) . 16 ?
C2N N1 C1N 129.6(6) 4_565 3_655 ?
C2N N1 C1N 109.1(6) 2_665 3_655 ?
C2N N1 C1N 55.5(5) . 3_655 ?
C2N N1 C1N 28.6(5) 3_655 3_655 ?
C1N N1 C1N 57.0(10) 15_665 3_655 ?
C1N N1 C1N 83.3(3) 2_665 3_655 ?
C1N N1 C1N 83.3(3) . 3_655 ?
C1N N1 C1N 108.1(10) 16 3_655 ?
C2N N1 C1N 109.1(6) 4_565 14_655 ?
C2N N1 C1N 129.6(6) 2_665 14_655 ?
C2N N1 C1N 28.6(5) . 14_655 ?
C2N N1 C1N 55.5(5) 3_655 14_655 ?
C1N N1 C1N 83.3(3) 15_665 14_655 ?
C1N N1 C1N 108.1(10) 2_665 14_655 ?
C1N N1 C1N 57.0(10) . 14_655 ?
C1N N1 C1N 83.3(3) 16 14_655 ?
C1N N1 C1N 27.2(10) 3_655 14_655 ?
C2N N1 C1N 28.6(5) 4_565 4_565 ?
C2N N1 C1N 55.5(5) 2_665 4_565 ?
C2N N1 C1N 109.1(6) . 4_565 ?
C2N N1 C1N 129.6(6) 3_655 4_565 ?
C1N N1 C1N 108.1(10) 15_665 4_565 ?
C1N N1 C1N 83.3(3) 2_665 4_565 ?
C1N N1 C1N 83.3(3) . 4_565 ?
C1N N1 C1N 57.0(10) 16 4_565 ?
C1N N1 C1N 140.1(10) 3_655 4_565 ?
C1N N1 C1N 131.0(10) 14_655 4_565 ?
C2N N1 C1N 55.5(5) 4_565 13_565 ?
C2N N1 C1N 28.6(5) 2_665 13_565 ?
C2N N1 C1N 129.6(6) . 13_565 ?
C2N N1 C1N 109.1(6) 3_655 13_565 ?
C1N N1 C1N 83.3(3) 15_665 13_565 ?
C1N N1 C1N 57.0(10) 2_665 13_565 ?
C1N N1 C1N 108.1(10) . 13_565 ?
C1N N1 C1N 83.3(3) 16 13_565 ?
C1N N1 C1N 131.0(10) 3_655 13_565 ?
C1N N1 C1N 140.1(10) 14_655 13_565 ?
C1N N1 C1N 27.2(10) 4_565 13_565 ?
O1 O1 C1 77.40(19) 13_565 . ?
O1 O1 Zn1 82.21(12) 13_565 . ?
C1 O1 Zn1 124.7(3) . . ?
O1 C1 O1 125.2(6) 13_565 10_556 ?
O1 C1 O1 118.7(5) 13_565 6_566 ?
O1 C1 O1 25.2(4) 10_556 6_566 ?
O1 C1 O1 25.2(4) 13_565 . ?
O1 C1 O1 118.7(5) 10_556 . ?
O1 C1 O1 125.2(6) 6_566 . ?
O1 C1 C2 117.4(3) 13_565 . ?
O1 C1 C2 117.4(3) 10_556 . ?
O1 C1 C2 117.4(3) 6_566 . ?
O1 C1 C2 117.4(3) . . ?
C3 C2 C3 117.0(11) 10_556 . ?
C3 C2 C3A 51.2(7) 10_556 6_566 ?
C3 C2 C3A 95.9(8) . 6_566 ?
C3 C2 C3A 95.9(8) 10_556 13_565 ?
C3 C2 C3A 51.2(7) . 13_565 ?
C3A C2 C3A 50.6(15) 6_566 13_565 ?
C3 C2 C3A 95.9(8) 10_556 . ?
C3 C2 C3A 51.2(7) . . ?
C3A C2 C3A 119.8(12) 6_566 . ?
C3A C2 C3A 97.6(14) 13_565 . ?
C3 C2 C3A 51.2(7) 10_556 10_556 ?
C3 C2 C3A 95.9(8) . 10_556 ?
C3A C2 C3A 97.6(14) 6_566 10_556 ?
C3A C2 C3A 119.8(12) 13_565 10_556 ?
C3A C2 C3A 50.6(15) . 10_556 ?
C3 C2 C1 121.5(6) 10_556 . ?
C3 C2 C1 121.5(6) . . ?
C3A C2 C1 120.1(6) 6_566 . ?
C3A C2 C1 120.1(6) 13_565 . ?
C3A C2 C1 120.1(6) . . ?
C3A C2 C1 120.1(6) 10_556 . ?
C2 C3 C3 121.5(6) . 2_565 ?
C3A C3A C2 64.7(7) 10_556 . ?
C3A C3A C3A 90.000(4) 10_556 14 ?
C2 C3A C3A 120.1(6) . 14 ?
C3A C3A C4 115.6(11) 10_556 . ?
C2 C3A C4 120.4(12) . . ?
C3A C3A C4 119.5(9) 14 . ?
C3A C3A C3 107.3(5) 10_556 2_565 ?
C2 C3A C3 94.5(9) . 2_565 ?
C3A C3A C3 40.3(5) 14 2_565 ?
C4 C3A C3 132.9(11) . 2_565 ?
C3A C3A C3A 49.5(10) 10_556 5_556 ?
C2 C3A C3A 95.9(10) . 5_556 ?
C3A C3A C3A 40.5(10) 14 5_556 ?
C4 C3A C3A 130.9(11) . 5_556 ?
C3 C3A C3A 67.3(8) 2_565 5_556 ?
C3A C3A C3 31.1(6) 10_556 10_556 ?
C2 C3A C3 41.0(5) . 10_556 ?
C3A C3A C3 90.0(6) 14 10_556 ?
C4 C3A C3 139.5(13) . 10_556 ?
C3 C3A C3 87.6(8) 2_565 10_556 ?
C3A C3A C3 56.2(9) 5_556 10_556 ?
C1N C1N C2N 150(2) 16 . ?
C1N C1N C2N 15.6(12) 16 4_565 ?
C2N C1N C2N 134(4) . 4_565 ?
C1N C1N C1N 135.000(10) 16 14_655 ?
C2N C1N C1N 15(2) . 14_655 ?
C2N C1N C1N 119.4(12) 4_565 14_655 ?
C1N C1N N1 76.4(5) 16 . ?
C2N C1N N1 75(2) . . ?
C2N C1N N1 62.1(12) 4_565 . ?
C1N C1N N1 61.5(5) 14_655 . ?
C1N C1N C1N 90.000(1) 16 10 ?
C2N C1N C1N 89(2) . 10 ?
C2N C1N C1N 89.4(12) 4_565 10 ?
C1N C1N C1N 90.000(2) 14_655 10 ?
N1 C1N C1N 110.0(5) . 10 ?
C1N C1N C1N 65.5(9) 16 7 ?
C2N C1N C1N 110(2) . 7 ?
C2N C1N C1N 65.9(12) 4_565 7 ?
C1N C1N C1N 107.0(6) 14_655 7 ?
N1 C1N C1N 102.3(6) . 7 ?
C1N C1N C1N 24.5(9) 10 7 ?
C1N C1N C2N 112.0(8) 16 10 ?
C2N C1N C2N 63(2) . 10 ?
C2N C1N C2N 107.0(16) 4_565 10 ?
C1N C1N C2N 65.1(5) 14_655 10 ?
N1 C1N C2N 101.3(12) . 10 ?
C1N C1N C2N 25.7(5) 10 10 ?
C1N C1N C2N 48.4(6) 7 10 ?
C1N C1N C1N 120.5(5) 16 3_655 ?
C2N C1N C1N 29(2) . 3_655 ?
C2N C1N C1N 104.9(12) 4_565 3_655 ?
C1N C1N C1N 14.5(5) 14_655 3_655 ?
N1 C1N C1N 48.35(16) . 3_655 ?
C1N C1N C1N 90.000(2) 10 3_655 ?
C1N C1N C1N 102.2(2) 7 3_655 ?
C2N C1N C1N 67.7(7) 10 3_655 ?
C1N C1N C1N 30.5(5) 16 4_565 ?
C2N C1N C1N 119(2) . 4_565 ?
C2N C1N C1N 14.9(12) 4_565 4_565 ?
C1N C1N C1N 104.5(5) 14_655 4_565 ?
N1 C1N C1N 48.35(16) . 4_565 ?
C1N C1N C1N 90.000(1) 10 4_565 ?
C1N C1N C1N 69.1(8) 7 4_565 ?
C2N C1N C1N 102.2(10) 10 4_565 ?
C1N C1N C1N 90.000(1) 3_655 4_565 ?
C1N C2N C1N 151(5) 14_655 . ?
C1N C2N C1N 14.9(14) 14_655 3_655 ?
C1N C2N C1N 136(4) . 3_655 ?
C1N C2N C1N 136(4) 14_655 16 ?
C1N C2N C1N 14.9(14) . 16 ?
C1N C2N C1N 121(2) 3_655 16 ?
C1N C2N N1 76(2) 14_655 . ?
C1N C2N N1 76(2) . . ?
C1N C2N N1 62.4(12) 3_655 . ?
C1N C2N N1 62.4(12) 16 . ?
C1N C2N C2N 91(2) 14_655 10 ?
C1N C2N C2N 91(2) . 10 ?
C1N C2N C2N 90.6(12) 3_655 10 ?
C1N C2N C2N 90.6(12) 16 10 ?
N1 C2N C2N 110.6(8) . 10 ?
C1N C2N C1N 113(3) 14_655 10 ?
C1N C2N C1N 65(2) . 10 ?
C1N C2N C1N 108.8(17) 3_655 10 ?
C1N C2N C1N 65.8(12) 16 10 ?
N1 C2N C1N 102.4(15) . 10 ?
C2N C2N C1N 25.7(5) 10 10 ?
C1N C2N C1N 65(2) 14_655 5_655 ?
C1N C2N C1N 113(3) . 5_655 ?
C1N C2N C1N 65.8(12) 3_655 5_655 ?
C1N C2N C1N 108.8(17) 16 5_655 ?
N1 C2N C1N 102.4(15) . 5_655 ?
C2N C2N C1N 25.7(5) 10 5_655 ?
C1N C2N C1N 49.7(10) 10 5_655 ?
C1N C2N C2N 30(2) 14_655 3_655 ?
C1N C2N C2N 120(2) . 3_655 ?
C1N C2N C2N 15.6(12) 3_655 3_655 ?
C1N C2N C2N 105.6(12) 16 3_655 ?
N1 C2N C2N 48.6(3) . 3_655 ?
C2N C2N C2N 90.000(2) 10 3_655 ?
C1N C2N C2N 102.7(9) 10 3_655 ?
C1N C2N C2N 68.0(8) 5_655 3_655 ?
C1N C2N C2N 120(2) 14_655 4_565 ?
C1N C2N C2N 30(2) . 4_565 ?
C1N C2N C2N 105.6(12) 3_655 4_565 ?
C1N C2N C2N 15.6(12) 16 4_565 ?
N1 C2N C2N 48.6(3) . 4_565 ?
C2N C2N C2N 90.0 10 4_565 ?
C1N C2N C2N 68.0(8) 10 4_565 ?
C1N C2N C2N 102.7(9) 5_655 4_565 ?
C2N C2N C2N 90.0 3_655 4_565 ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 27.47
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 0.906
_refine_diff_density_min -0.530
_refine_diff_density_rms 0.178
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