#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201075.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_7201075
loop_
_publ_author_name
'Dai, Fangna'
'He, Haiyan'
'Gao, Dongliang'
'Ye, Fei'
'Qiu, Xiaoliang'
'Sun, Daofeng'
_publ_section_title
;
 Construction of copper metal--organic systems based on paddlewheel SBU
 through altering the substituent positions of new flexible carboxylate
 ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2516
_journal_paper_doi               10.1039/b904671b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C72 H84 Cu2 N6 O18'
_chemical_formula_weight         1448.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.999(5)
_cell_angle_beta                 96.899(5)
_cell_angle_gamma                111.303(4)
_cell_formula_units_Z            1
_cell_length_a                   10.568(2)
_cell_length_b                   14.124(3)
_cell_length_c                   14.562(5)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.7
_cell_volume                     1793.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6751
_diffrn_reflns_theta_full        21.92
_diffrn_reflns_theta_max         21.92
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.9364
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1167P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                3152
_reflns_number_total             4337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904671b.txt
_cod_data_source_block           dv
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201075
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.99404(7) 0.58892(6) 0.49286(5) 0.0332(3) Uani 1 1 d . . .
O1 O 0.8444(4) 0.4759(3) 0.3611(3) 0.0426(11) Uani 1 1 d . . .
O2 O 0.8579(5) 0.3262(3) 0.3729(3) 0.0542(12) Uani 1 1 d . . .
O3 O 0.7274(4) 0.4239(3) 0.1633(3) 0.0467(11) Uani 1 1 d . . .
O4 O 1.2564(5) 0.6283(4) 0.2814(3) 0.0521(12) Uani 1 1 d . . .
O5 O 1.1411(4) 0.5833(4) 0.4228(3) 0.0473(11) Uani 1 1 d . . .
O6 O 1.1496(5) 0.4316(4) 0.4323(3) 0.0518(12) Uani 1 1 d . . .
N N 0.9965(5) 0.7434(4) 0.4908(4) 0.0386(12) Uani 1 1 d . . .
C1 C 0.8043(6) 0.3708(5) 0.3269(4) 0.0374(15) Uani 1 1 d . . .
C2 C 0.6866(7) 0.2895(5) 0.2296(5) 0.0424(16) Uani 1 1 d . . .
C3 C 0.6083(8) 0.1789(6) 0.2138(5) 0.0560(19) Uani 1 1 d . . .
H3A H 0.6336 0.1585 0.2644 0.067 Uiso 1 1 calc R . .
C4 C 0.4960(9) 0.0985(7) 0.1280(6) 0.078(3) Uani 1 1 d . . .
H4A H 0.4461 0.0253 0.1206 0.094 Uiso 1 1 calc R . .
C5 C 0.4582(9) 0.1280(7) 0.0523(6) 0.077(2) Uani 1 1 d . . .
H5A H 0.3808 0.0745 -0.0061 0.093 Uiso 1 1 calc R . .
C6 C 0.5331(8) 0.2347(6) 0.0624(6) 0.063(2) Uani 1 1 d . . .
H6A H 0.5075 0.2527 0.0101 0.076 Uiso 1 1 calc R . .
C7 C 0.6482(7) 0.3175(5) 0.1505(5) 0.0430(16) Uani 1 1 d . . .
C8 C 0.7235(7) 0.4428(6) 0.0717(5) 0.0524(18) Uani 1 1 d . . .
H8A H 0.6392 0.4518 0.0518 0.063 Uiso 1 1 calc R . .
H8B H 0.7225 0.3790 0.0141 0.063 Uiso 1 1 calc R . .
C9 C 0.8550(8) 0.5496(6) 0.1005(5) 0.0477(17) Uani 1 1 d . . .
C10 C 0.8473(8) 0.6470(6) 0.1026(5) 0.0559(19) Uani 1 1 d . . .
C11 C 0.9737(9) 0.7445(6) 0.1347(6) 0.061(2) Uani 1 1 d . . .
H11A H 0.9687 0.8093 0.1359 0.073 Uiso 1 1 calc R . .
C12 C 1.1062(8) 0.7502(6) 0.1648(5) 0.0559(19) Uani 1 1 d . . .
C13 C 1.1127(7) 0.6521(6) 0.1608(5) 0.0478(17) Uani 1 1 d . . .
C14 C 0.9884(7) 0.5512(5) 0.1280(5) 0.0448(17) Uani 1 1 d . . .
C15 C 0.7069(8) 0.6485(7) 0.0685(7) 0.077(2) Uani 1 1 d . . .
H15A H 0.7222 0.7258 0.0891 0.116 Uiso 1 1 calc R . .
H15B H 0.6415 0.6151 0.1004 0.116 Uiso 1 1 calc R . .
H15C H 0.6682 0.6057 -0.0055 0.116 Uiso 1 1 calc R . .
C16 C 1.2406(9) 0.8614(7) 0.2024(8) 0.096(3) Uani 1 1 d . . .
H16A H 1.2177 0.9134 0.1846 0.143 Uiso 1 1 calc R . .
H16B H 1.3096 0.8462 0.1700 0.143 Uiso 1 1 calc R . .
H16C H 1.2790 0.8946 0.2763 0.143 Uiso 1 1 calc R . .
C17 C 0.9983(7) 0.4456(5) 0.1232(5) 0.0500(18) Uani 1 1 d . . .
H17A H 1.0806 0.4430 0.1028 0.075 Uiso 1 1 calc R . .
H17B H 0.9145 0.3793 0.0734 0.075 Uiso 1 1 calc R . .
H17C H 1.0062 0.4473 0.1902 0.075 Uiso 1 1 calc R . .
C18 C 1.2554(8) 0.6518(6) 0.1937(6) 0.0571(19) Uani 1 1 d . . .
H18A H 1.2659 0.5938 0.1374 0.068 Uiso 1 1 calc R . .
H18B H 1.3331 0.7253 0.2124 0.068 Uiso 1 1 calc R . .
C19 C 1.3440(7) 0.5833(6) 0.3010(5) 0.0457(16) Uani 1 1 d . . .
C20 C 1.4611(7) 0.5932(7) 0.2650(6) 0.062(2) Uani 1 1 d . . .
H20A H 1.4828 0.6319 0.2251 0.075 Uiso 1 1 calc R . .
C21 C 1.5452(9) 0.5458(8) 0.2882(7) 0.080(3) Uani 1 1 d . . .
H21A H 1.6244 0.5535 0.2644 0.096 Uiso 1 1 calc R . .
C22 C 1.5155(9) 0.4880(8) 0.3451(7) 0.080(3) Uani 1 1 d . . .
H22A H 1.5733 0.4561 0.3600 0.096 Uiso 1 1 calc R . .
C23 C 1.3997(8) 0.4775(7) 0.3799(5) 0.059(2) Uani 1 1 d . . .
H23A H 1.3794 0.4368 0.4182 0.070 Uiso 1 1 calc R . .
C24 C 1.3108(6) 0.5238(5) 0.3616(5) 0.0416(16) Uani 1 1 d . . .
C25 C 1.1912(6) 0.5114(5) 0.4083(4) 0.0347(14) Uani 1 1 d . . .
C26 C 0.9790(9) 0.7584(6) 0.4066(5) 0.068(2) Uani 1 1 d . . .
H26A H 0.9636 0.6992 0.3432 0.082 Uiso 1 1 calc R . .
C27 C 0.9825(10) 0.8578(6) 0.4086(6) 0.077(3) Uani 1 1 d . . .
H27A H 0.9725 0.8647 0.3474 0.092 Uiso 1 1 calc R . .
C28 C 1.0003(6) 0.9462(5) 0.4987(5) 0.0385(15) Uani 1 1 d . . .
C29 C 1.0175(10) 0.9305(6) 0.5838(5) 0.082(3) Uani 1 1 d . . .
H29A H 1.0310 0.9878 0.6479 0.099 Uiso 1 1 calc R . .
C30 C 1.0154(10) 0.8287(6) 0.5766(5) 0.084(3) Uani 1 1 d . . .
H30A H 1.0283 0.8213 0.6374 0.101 Uiso 1 1 calc R . .
N01 N 0.9623(11) 0.8635(7) 0.8601(6) 0.100(3) Uani 1 1 d . . .
N02 N 1.5350(11) 0.8428(7) 0.5120(8) 0.120(3) Uani 1 1 d . . .
C06 C 1.4103(14) 0.8598(10) 0.5210(11) 0.150(5) Uani 1 1 d . . .
H06A H 1.3509 0.8349 0.4533 0.224 Uiso 1 1 calc R . .
H06B H 1.4378 0.9392 0.5626 0.224 Uiso 1 1 calc R . .
H06C H 1.3588 0.8167 0.5532 0.224 Uiso 1 1 calc R . .
C05 C 1.585(2) 0.8006(14) 0.5767(12) 0.216(9) Uani 1 1 d . . .
H05A H 1.5136 0.7259 0.5597 0.324 Uiso 1 1 calc R . .
H05B H 1.6028 0.8509 0.6481 0.324 Uiso 1 1 calc R . .
H05C H 1.6707 0.7967 0.5657 0.324 Uiso 1 1 calc R . .
C03 C 1.063(2) 0.8241(18) 0.8609(16) 0.258(11) Uani 1 1 d . . .
H03A H 1.1162 0.8520 0.9312 0.386 Uiso 1 1 calc R . .
H03B H 1.1254 0.8502 0.8240 0.386 Uiso 1 1 calc R . .
H03C H 1.0167 0.7423 0.8280 0.386 Uiso 1 1 calc R . .
C02 C 0.844(2) 0.7842(19) 0.8718(16) 0.299(14) Uani 1 1 d . . .
H02A H 0.8731 0.7361 0.8921 0.448 Uiso 1 1 calc R . .
H02B H 0.7697 0.7384 0.8071 0.448 Uiso 1 1 calc R . .
H02C H 0.8104 0.8246 0.9241 0.448 Uiso 1 1 calc R . .
O02 O 1.5708(17) 0.8865(10) 0.3807(10) 0.206(7) Uani 1 1 d . . .
O01 O 1.0985(19) 1.0008(14) 0.8416(12) 0.253(8) Uani 1 1 d D . .
O03 O 0.3777(11) 0.1141(10) -0.2015(7) 0.201(5) Uani 1 1 d . . .
C04 C 1.593(2) 0.8589(14) 0.4427(15) 0.169(8) Uani 1 1 d . . .
H04A H 1.6722 0.8444 0.4434 0.203 Uiso 1 1 calc R . .
C01 C 0.976(3) 0.9627(19) 0.8497(18) 0.40(3) Uani 1 1 d D . .
H01A H 0.9097 0.9918 0.8491 0.479 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O2 Cu O5 89.21(19) 2_766 . ?
O2 Cu O1 168.14(16) 2_766 . ?
O5 Cu O1 90.29(18) . . ?
O2 Cu O6 88.4(2) 2_766 2_766 ?
O5 Cu O6 167.98(16) . 2_766 ?
O1 Cu O6 89.61(19) . 2_766 ?
O2 Cu N 93.17(18) 2_766 . ?
O5 Cu N 96.55(17) . . ?
O1 Cu N 98.66(17) . . ?
O6 Cu N 95.35(17) 2_766 . ?
O2 Cu Cu 82.91(12) 2_766 2_766 ?
O5 Cu Cu 83.08(12) . 2_766 ?
O1 Cu Cu 85.26(12) . 2_766 ?
O6 Cu Cu 84.94(12) 2_766 2_766 ?
N Cu Cu 176.07(14) . 2_766 ?
C1 O1 Cu 122.9(4) . . ?
C1 O2 Cu 125.2(4) . 2_766 ?
C7 O3 C8 118.1(5) . . ?
C19 O4 C18 117.4(5) . . ?
C25 O5 Cu 124.5(4) . . ?
C25 O6 Cu 122.6(4) . 2_766 ?
C30 N C26 115.4(5) . . ?
C30 N Cu 119.9(4) . . ?
C26 N Cu 124.7(4) . . ?
O1 C1 O2 123.7(6) . . ?
O1 C1 C2 120.5(5) . . ?
O2 C1 C2 115.8(5) . . ?
C3 C2 C7 117.1(6) . . ?
C3 C2 C1 119.0(5) . . ?
C7 C2 C1 123.9(5) . . ?
C4 C3 C2 123.4(6) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 118.6(7) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
O3 C7 C6 123.2(6) . . ?
O3 C7 C2 117.6(5) . . ?
C6 C7 C2 119.2(6) . . ?
O3 C8 C9 106.3(5) . . ?
O3 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
O3 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C14 120.0(6) . . ?
C10 C9 C8 121.4(6) . . ?
C14 C9 C8 118.6(6) . . ?
C11 C10 C9 118.1(7) . . ?
C11 C10 C15 119.5(7) . . ?
C9 C10 C15 122.4(7) . . ?
C12 C11 C10 123.5(7) . . ?
C12 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
C11 C12 C13 117.8(6) . . ?
C11 C12 C16 120.6(7) . . ?
C13 C12 C16 121.5(7) . . ?
C12 C13 C14 121.0(6) . . ?
C12 C13 C18 121.0(6) . . ?
C14 C13 C18 118.1(6) . . ?
C13 C14 C9 119.5(6) . . ?
C13 C14 C17 119.9(6) . . ?
C9 C14 C17 120.6(6) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 C13 107.0(5) . . ?
O4 C18 H18A 110.3 . . ?
C13 C18 H18A 110.3 . . ?
O4 C18 H18B 110.3 . . ?
C13 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
O4 C19 C20 123.0(6) . . ?
O4 C19 C24 117.0(5) . . ?
C20 C19 C24 120.0(6) . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 118.8(7) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C22 C23 C24 123.5(6) . . ?
C22 C23 H23A 118.2 . . ?
C24 C23 H23A 118.2 . . ?
C23 C24 C19 116.4(6) . . ?
C23 C24 C25 118.6(6) . . ?
C19 C24 C25 124.9(5) . . ?
O6 C25 O5 124.8(5) . . ?
O6 C25 C24 116.9(5) . . ?
O5 C25 C24 118.3(5) . . ?
N C26 C27 123.0(6) . . ?
N C26 H26A 118.5 . . ?
C27 C26 H26A 118.5 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 115.6(6) . . ?
C29 C28 C28 122.8(7) . 2_776 ?
C27 C28 C28 121.6(7) . 2_776 ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
N C30 C29 124.5(6) . . ?
N C30 H30A 117.7 . . ?
C29 C30 H30A 117.7 . . ?
C03 N01 C02 104.8(15) . . ?
C03 N01 C01 126.8(16) . . ?
C02 N01 C01 128.4(15) . . ?
C04 N02 C05 122.3(17) . . ?
C04 N02 C06 119.8(15) . . ?
C05 N02 C06 117.7(13) . . ?
N02 C06 H06A 109.5 . . ?
N02 C06 H06B 109.5 . . ?
H06A C06 H06B 109.5 . . ?
N02 C06 H06C 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
N02 C05 H05A 109.5 . . ?
N02 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
N02 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
N01 C03 H03A 109.5 . . ?
N01 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
N01 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
N01 C02 H02A 109.5 . . ?
N01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
N01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
O02 C04 N02 135(3) . . ?
O02 C04 H04A 112.3 . . ?
N02 C04 H04A 112.3 . . ?
O01 C01 N01 102.5(16) . . ?
O01 C01 H01A 128.8 . . ?
N01 C01 H01A 128.8 . . ?
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
Cu O2 1.962(4) 2_766 ?
Cu O5 1.968(4) . ?
Cu O1 1.968(4) . ?
Cu O6 1.972(4) 2_766 ?
Cu N 2.185(5) . ?
Cu Cu 2.6426(13) 2_766 ?
O1 C1 1.253(7) . ?
O2 C1 1.286(7) . ?
O2 Cu 1.962(4) 2_766 ?
O3 C7 1.354(7) . ?
O3 C8 1.454(7) . ?
O4 C19 1.358(7) . ?
O4 C18 1.434(7) . ?
O5 C25 1.269(7) . ?
O6 C25 1.249(7) . ?
O6 Cu 1.972(4) 2_766 ?
N C30 1.301(8) . ?
N C26 1.322(8) . ?
C1 C2 1.480(8) . ?
C2 C3 1.388(8) . ?
C2 C7 1.413(8) . ?
C3 C4 1.364(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.364(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.399(9) . ?
C6 H6A 0.9300 . ?
C8 C9 1.498(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.396(9) . ?
C9 C14 1.408(9) . ?
C10 C11 1.390(10) . ?
C10 C15 1.517(10) . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.391(9) . ?
C12 C16 1.527(10) . ?
C13 C14 1.402(9) . ?
C13 C18 1.528(9) . ?
C14 C17 1.509(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.383(9) . ?
C19 C24 1.423(8) . ?
C20 C21 1.372(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.352(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.361(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.377(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.492(8) . ?
C26 C27 1.381(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.363(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.341(9) . ?
C28 C28 1.509(11) 2_776 ?
C29 C30 1.392(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
N01 C03 1.366(17) . ?
N01 C02 1.42(2) . ?
N01 C01 1.42(2) . ?
N02 C04 1.291(17) . ?
N02 C05 1.430(16) . ?
N02 C06 1.435(15) . ?
C06 H06A 0.9600 . ?
C06 H06B 0.9600 . ?
C06 H06C 0.9600 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C05 H05C 0.9600 . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C03 H03C 0.9600 . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
O02 C04 1.14(2) . ?
O01 C01 1.25(2) . ?
C04 H04A 0.9300 . ?
C01 H01A 0.9300 . ?
