#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:25:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026398.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_7026398
loop_
_publ_author_name
'Lin, Jian-Di'
'Wu, Shu-Ting'
'Li, Zhi-Hua'
'Du, Shao-Wu'
_publ_section_title
;
 Syntheses, topological analyses, and NLO-active properties of new
 Cd(II)/M(II) (M = Ca, Sr) metal-organic frameworks based on R-isophthalic
 acids (R = H, OH, and t-Bu).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10719
_journal_page_last               10728
_journal_paper_doi               10.1039/c0dt00390e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C48 H48 Ca Cd2 O16, 2(C2 H8 N)'
_chemical_formula_sum            'C52 H64 Ca Cd2 N2 O16'
_chemical_formula_weight         1237.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           83
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8227(6)
_cell_length_b                   19.8227(6)
_cell_length_c                   9.9593(5)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.0733
_cell_volume                     3913.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22309
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1224P)²+11.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                2952
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00390e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4/m
_cod_database_code               7026398
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'
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_group
Cd1 Cd 0.07081(3) -0.34248(3) 0.0000 0.0318(3) Uani 1 2 d S .
Ca1 Ca 0.0000 -0.5000 0.0000 0.0273(5) Uani 1 4 d S .
O1 O 0.3959(3) -0.0481(3) 0.0000 0.0588(18) Uani 1 2 d S .
O2 O 0.2869(3) -0.0329(3) 0.0000 0.0476(15) Uani 1 2 d S .
O3 O 0.1874(3) -0.3398(3) 0.0000 0.0548(16) Uani 1 2 d S .
O4 O 0.1387(3) -0.2419(3) 0.0000 0.0614(19) Uani 1 2 d S .
O5 O 0.0737(2) -0.4463(2) 0.1440(4) 0.0504(11) Uani 1 1 d . .
O6 O 0.0699(2) -0.3474(2) 0.2419(5) 0.0547(13) Uani 1 1 d . .
N1 N 0.329(2) -0.7647(17) 0.5000 0.29(3) Uani 1 2 d SD .
H1A H 0.3612 -0.7899 0.5393 0.348 Uiso 0.50 1 d PR .
H1B H 0.3265 -0.7246 0.5420 0.348 Uiso 0.50 1 d PR .
C1 C 0.3374(4) -0.0710(4) 0.0000 0.0400(18) Uani 1 2 d SU .
C2 C 0.1904(4) -0.2775(5) 0.0000 0.046(2) Uani 1 2 d SU .
C3 C 0.0752(3) -0.4102(3) 0.2489(6) 0.0425(13) Uani 1 1 d U .
C4 C 0.3291(4) -0.1459(4) 0.0000 0.0389(16) Uani 1 2 d SU .
C5 C 0.2641(4) -0.1746(4) 0.0000 0.0408(17) Uani 1 2 d SU .
H5 H 0.2258 -0.1474 0.0000 0.049 Uiso 1 2 calc SR .
C6 C 0.2586(4) -0.2442(4) 0.0000 0.0436(18) Uani 1 2 d SU .
C7 C 0.3170(4) -0.2835(4) 0.0000 0.049(2) Uani 1 2 d SU .
H7 H 0.3130 -0.3303 0.0000 0.058 Uiso 1 2 calc SR .
C8 C 0.3801(4) -0.2555(4) 0.0000 0.0550(19) Uani 1 2 d SDU .
C9 C 0.3856(4) -0.1864(4) 0.0000 0.0449(18) Uani 1 2 d SU .
H9 H 0.4281 -0.1666 0.0000 0.054 Uiso 1 2 calc SR .
C10 C 0.4454(5) -0.3009(5) 0.0000 0.071(2) Uani 0.50 2 d SPDU 1
C10' C 0.4454(5) -0.3009(5) 0.0000 0.071(2) Uani 0.50 2 d SPU 2
C11 C 0.4867(9) -0.2822(10) -0.1255(16) 0.101(5) Uani 0.50 1 d PDU 1
H11A H 0.5269 -0.3091 -0.1285 0.151 Uiso 0.50 1 calc PR 1
H11B H 0.4987 -0.2353 -0.1217 0.151 Uiso 0.50 1 calc PR 1
H11C H 0.4602 -0.2905 -0.2045 0.151 Uiso 0.50 1 calc PR 1
C12 C 0.4255(12) -0.3723(7) 0.0000 0.088(5) Uani 0.50 2 d SPDU 1
H12A H 0.4651 -0.4002 0.0000 0.132 Uiso 0.50 2 calc SPR 1
H12B H 0.3991 -0.3817 -0.0787 0.132 Uiso 0.25 1 calc PR 1
H12C H 0.3991 -0.3817 0.0787 0.132 Uiso 0.25 1 calc PR 1
C11' C 0.5048(8) -0.2558(12) 0.0000 0.093(5) Uani 0.50 2 d SPDU 2
H11D H 0.5452 -0.2824 0.0000 0.140 Uiso 0.50 2 calc SPR 2
H11E H 0.5038 -0.2279 0.0787 0.140 Uiso 0.25 1 calc PR 2
H11F H 0.5038 -0.2279 -0.0787 0.140 Uiso 0.25 1 calc PR 2
C12' C 0.4470(10) -0.3454(9) -0.1290(17) 0.108(5) Uani 0.50 1 d PDU 2
H12D H 0.4868 -0.3730 -0.1284 0.162 Uiso 0.50 1 calc PR 2
H12E H 0.4474 -0.3170 -0.2070 0.162 Uiso 0.50 1 calc PR 2
H12F H 0.4077 -0.3738 -0.1311 0.162 Uiso 0.50 1 calc PR 2
C13 C 0.0776(4) -0.4103(4) 0.5000 0.0411(18) Uani 1 2 d SU .
H13 H 0.0661 -0.3648 0.5000 0.049 Uiso 1 2 calc SR .
C14 C 0.0861(3) -0.4442(3) 0.3794(6) 0.0412(12) Uani 1 1 d U .
C15 C 0.1049(3) -0.5120(3) 0.3806(6) 0.0453(14) Uani 1 1 d U .
H15 H 0.1105 -0.5343 0.2992 0.054 Uiso 1 1 calc R .
C16 C 0.1155(5) -0.5477(4) 0.5000 0.051(2) Uani 1 2 d SDU .
C17 C 0.1426(6) -0.6187(6) 0.5000 0.068(3) Uani 1 2 d SDU .
C18 C 0.2180(7) -0.6180(10) 0.5000 0.155(7) Uani 1 2 d SDU .
H18A H 0.2345 -0.6635 0.5000 0.233 Uiso 1 2 calc SR .
H18B H 0.2339 -0.5950 0.5787 0.233 Uiso 0.50 1 calc PR .
H18C H 0.2339 -0.5950 0.4213 0.233 Uiso 0.50 1 calc PR .
C19 C 0.1193(9) -0.6559(5) 0.6169(13) 0.145(5) Uani 1 1 d DU .
H19A H 0.1372 -0.7009 0.6146 0.217 Uiso 1 1 calc R .
H19B H 0.0709 -0.6579 0.6164 0.217 Uiso 1 1 calc R .
H19C H 0.1343 -0.6336 0.6971 0.217 Uiso 1 1 calc R .
C20 C 0.342(2) -0.7573(13) 0.357(3) 0.196(19) Uani 0.50 1 d PD .
H20A H 0.3847 -0.7347 0.3444 0.294 Uiso 0.50 1 calc PR .
H20B H 0.3070 -0.7313 0.3164 0.294 Uiso 0.50 1 calc PR .
H20C H 0.3442 -0.8011 0.3159 0.294 Uiso 0.50 1 calc PR .
C21 C 0.264(2) -0.7981(16) 0.5000 0.22(2) Uani 1 2 d SD .
H21A H 0.2505 -0.8064 0.5909 0.336 Uiso 0.50 1 calc PR .
H21B H 0.2679 -0.8401 0.4528 0.336 Uiso 0.50 1 calc PR .
H21C H 0.2317 -0.7699 0.4564 0.336 Uiso 0.50 1 calc PR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 O2 150.5(2) . 7
O3 Cd1 O4 54.7(2) . .
O2 Cd1 O4 95.8(2) 7 .
O3 Cd1 O6 90.49(11) . 6
O2 Cd1 O6 90.71(11) 7 6
O4 Cd1 O6 92.17(11) . 6
O3 Cd1 O6 90.49(11) . .
O2 Cd1 O6 90.71(11) 7 .
O4 Cd1 O6 92.17(11) . .
O6 Cd1 O6 175.3(2) 6 .
O3 Cd1 O5 89.78(16) . 6
O2 Cd1 O5 114.05(16) 7 6
O4 Cd1 O5 131.85(14) . 6
O6 Cd1 O5 52.84(15) 6 6
O6 Cd1 O5 122.54(14) . 6
O3 Cd1 O5 89.78(16) . .
O2 Cd1 O5 114.05(16) 7 .
O4 Cd1 O5 131.85(14) . .
O6 Cd1 O5 122.54(14) 6 .
O6 Cd1 O5 52.84(15) . .
O5 Cd1 O5 69.70(19) 6 .
O3 Cd1 O1 157.15(19) . 7
O2 Cd1 O1 52.4(2) 7 7
O4 Cd1 O1 148.2(2) . 7
O6 Cd1 O1 88.65(11) 6 7
O6 Cd1 O1 88.65(11) . 7
O5 Cd1 O1 71.63(14) 6 7
O5 Cd1 O1 71.63(14) . 7
O3 Cd1 C2 27.2(2) . .
O2 Cd1 C2 123.3(2) 7 .
O4 Cd1 C2 27.5(2) . .
O6 Cd1 C2 91.49(11) 6 .
O6 Cd1 C2 91.49(11) . .
O5 Cd1 C2 111.82(19) 6 .
O5 Cd1 C2 111.82(19) . .
O1 Cd1 C2 175.7(2) 7 .
O3 Cd1 Ca1 115.54(15) . .
O2 Cd1 Ca1 93.97(15) 7 .
O4 Cd1 Ca1 170.19(15) . .
O6 Cd1 Ca1 87.70(11) 6 .
O6 Cd1 Ca1 87.70(11) . .
O5 Cd1 Ca1 42.37(9) 6 .
O5 Cd1 Ca1 42.37(9) . .
O1 Cd1 Ca1 41.62(13) 7 .
C2 Cd1 Ca1 142.7(2) . .
O1 Ca1 O1 180.0 3_545 7
O1 Ca1 O5 81.19(17) 3_545 5_545
O1 Ca1 O5 98.81(17) 7 5_545
O1 Ca1 O5 98.81(17) 3_545 .
O1 Ca1 O5 81.19(17) 7 .
O5 Ca1 O5 180.0 5_545 .
O1 Ca1 O5 81.19(17) 3_545 2_545
O1 Ca1 O5 98.81(17) 7 2_545
O5 Ca1 O5 76.8(2) 5_545 2_545
O5 Ca1 O5 103.2(2) . 2_545
O1 Ca1 O5 98.81(17) 3_545 6
O1 Ca1 O5 81.19(17) 7 6
O5 Ca1 O5 103.2(2) 5_545 6
O5 Ca1 O5 76.8(2) . 6
O5 Ca1 O5 180.0 2_545 6
O1 Ca1 Cd1 49.01(16) 3_545 5_545
O1 Ca1 Cd1 130.99(16) 7 5_545
O5 Ca1 Cd1 47.12(11) 5_545 5_545
O5 Ca1 Cd1 132.88(11) . 5_545
O5 Ca1 Cd1 47.12(11) 2_545 5_545
O5 Ca1 Cd1 132.88(11) 6 5_545
O1 Ca1 Cd1 130.99(16) 3_545 .
O1 Ca1 Cd1 49.01(16) 7 .
O5 Ca1 Cd1 132.88(11) 5_545 .
O5 Ca1 Cd1 47.12(11) . .
O5 Ca1 Cd1 132.88(11) 2_545 .
O5 Ca1 Cd1 47.12(11) 6 .
Cd1 Ca1 Cd1 180.0 5_545 .
C1 O1 Ca1 176.5(6) . 3
C1 O1 Cd1 87.2(5) . 3
Ca1 O1 Cd1 89.37(19) 3 3
C1 O2 Cd1 98.9(5) . 3
C2 O3 Cd1 94.1(5) . .
C2 O4 Cd1 89.5(5) . .
C3 O5 Ca1 142.0(4) . .
C3 O5 Cd1 90.5(4) . .
Ca1 O5 Cd1 90.51(14) . .
C3 O6 Cd1 95.4(4) . .
C21 N1 C20 102(3) . 6_556
C21 N1 C20 102(3) . .
C20 N1 C20 156(5) 6_556 .
C21 N1 H1A 112.0 . .
C20 N1 H1A 60.2 6_556 .
C20 N1 H1A 110.7 . .
C21 N1 H1B 110.8 . .
C20 N1 H1B 57.8 6_556 .
C20 N1 H1B 112.1 . .
H1A N1 H1B 109.3 . .
O1 C1 O2 121.6(8) . .
O1 C1 C4 117.7(8) . .
O2 C1 C4 120.7(7) . .
O3 C2 O4 121.7(8) . .
O3 C2 C6 118.7(8) . .
O4 C2 C6 119.5(8) . .
O3 C2 Cd1 58.7(5) . .
O4 C2 Cd1 63.0(4) . .
C6 C2 Cd1 177.5(6) . .
O6 C3 O5 120.9(6) . .
O6 C3 C14 120.9(6) . .
O5 C3 C14 118.1(5) . .
C9 C4 C5 120.5(7) . .
C9 C4 C1 119.3(7) . .
C5 C4 C1 120.2(7) . .
C6 C5 C4 118.3(8) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C5 C6 C7 119.4(7) . .
C5 C6 C2 120.5(8) . .
C7 C6 C2 120.1(7) . .
C8 C7 C6 122.1(8) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 118.5(8) . .
C7 C8 C10 121.2(8) . .
C9 C8 C10 120.3(8) . .
C8 C9 C4 121.1(7) . .
C8 C9 H9 119.5 . .
C4 C9 H9 119.5 . .
C12 C10 C11 112.0(9) . 6
C12 C10 C11 112.0(9) . .
C11 C10 C11 108.6(15) 6 .
C12 C10 C8 109.2(10) . .
C11 C10 C8 107.4(8) 6 .
C11 C10 C8 107.4(8) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
H11D C11' H11E 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
H12D C12' H12E 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
C14 C13 C14 120.0(8) . 6_556
C14 C13 H13 120.0 . .
C14 C13 H13 120.0 6_556 .
C13 C14 C15 119.5(6) . .
C13 C14 C3 121.5(6) . .
C15 C14 C3 119.0(5) . .
C14 C15 C16 122.3(6) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C15 116.4(8) . 6_556
C15 C16 C17 121.7(4) . .
C15 C16 C17 121.7(4) 6_556 .
C19 C17 C19 106.4(14) 6_556 .
C19 C17 C18 108.8(9) 6_556 .
C19 C17 C18 108.8(9) . .
C19 C17 C16 111.2(7) 6_556 .
C19 C17 C16 111.2(7) . .
C18 C17 C16 110.3(11) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 H21A 109.5 . .
N1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.312(6) .
Cd1 O2 2.331(6) 7
Cd1 O4 2.404(6) .
Cd1 O6 2.412(5) 6
Cd1 O6 2.412(5) .
Cd1 O5 2.509(5) 6
Cd1 O5 2.509(5) .
Cd1 O1 2.584(6) 7
Cd1 C2 2.698(8) .
Cd1 Ca1 3.4235(5) .
Ca1 O1 2.274(6) 3_545
Ca1 O1 2.274(6) 7
Ca1 O5 2.307(4) 5_545
Ca1 O5 2.307(4) .
Ca1 O5 2.307(4) 2_545
Ca1 O5 2.307(4) 6
Ca1 Cd1 3.4235(5) 5_545
O1 C1 1.245(10) .
O1 Ca1 2.274(6) 3
O1 Cd1 2.584(6) 3
O2 C1 1.253(10) .
O2 Cd1 2.331(6) 3
O3 C2 1.236(11) .
O4 C2 1.244(11) .
O5 C3 1.266(7) .
O6 C3 1.252(8) .
N1 C21 1.44(2) .
N1 C20 1.46(2) 6_556
N1 C20 1.46(2) .
N1 H1A 0.8999 .
N1 H1B 0.9000 .
C1 C4 1.494(11) .
C2 C6 1.504(11) .
C3 C14 1.480(8) .
C4 C9 1.379(12) .
C4 C5 1.408(11) .
C5 C6 1.385(12) .
C5 H5 0.9300 .
C6 C7 1.396(12) .
C7 C8 1.368(12) .
C7 H7 0.9300 .
C8 C9 1.374(12) .
C8 C10 1.577(12) .
C9 H9 0.9300 .
C10 C12 1.470(16) .
C10 C11 1.539(15) 6
C10 C11 1.539(15) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C11' H11D 0.9600 .
C11' H11E 0.9600 .
C11' H11F 0.9600 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
C13 C14 1.387(7) .
C13 C14 1.387(7) 6_556
C13 H13 0.9300 .
C14 C15 1.395(9) .
C15 C16 1.400(8) .
C15 H15 0.9300 .
C16 C15 1.400(8) 6_556
C16 C17 1.506(14) .
C17 C19 1.454(11) 6_556
C17 C19 1.454(11) .
C17 C18 1.495(15) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
