#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:36:28 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126816.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_7126816
loop_
_publ_author_name
'Rowland, Casey A.'
'Lorzing, Gregory R.'
'Bhattacharjee, Rameswar'
'Caratzoulas, Stavros'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Design and synthesis of aryl-functionalized carbazole-based porous
 coordination cages.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9352
_journal_page_last               9355
_journal_paper_doi               10.1039/d0cc03910a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C204 H162 Cu12 N12 O48'
_chemical_formula_weight         4311.93
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.265(2)
_cell_length_b                   21.265(2)
_cell_length_c                   69.250(8)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      39.42
_cell_measurement_theta_min      2.48
_cell_volume                     27119(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.1441
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            5456
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        32.479
_diffrn_reflns_theta_max         32.479
_diffrn_reflns_theta_min         1.914
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7499
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_description       plate
_exptl_crystal_F_000             6606
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     765
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             2107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric136_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_cell_volume        27119(6)
_cod_database_code               7126816
_shelx_shelxl_version_number     2017/1
_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_min   0.816
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.4289(2) 0.4626(2) 0.60780(6) 0.0730(18) Uani 1 1 d . U . . .
Cu2 Cu 0.4649(2) 0.3842(2) 0.58660(7) 0.088(2) Uani 1 1 d . . . . .
O1 O 0.4864(9) 0.5413(9) 0.5896(3) 0.077(4) Uani 1 1 d D U . . .
O2 O 0.5173(9) 0.4758(9) 0.5710(3) 0.084(5) Uani 1 1 d D U . . .
O3 O 0.5735(10) 0.9187(9) 0.5897(3) 0.087(5) Uani 1 1 d D U . . .
O4 O 0.6407(10) 1.0170(10) 0.5726(3) 0.091(6) Uani 1 1 d D U . . .
N1 N 0.6901(12) 0.7805(12) 0.5314(3) 0.100(5) Uani 1 1 d D U . . .
C1 C 0.5167(15) 0.5325(16) 0.5771(4) 0.077(5) Uani 1 1 d D U . . .
C2 C 0.6146(15) 0.7237(16) 0.5555(4) 0.087(5) Uani 1 1 d D U . . .
C3 C 0.5684(13) 0.6613(13) 0.5674(4) 0.081(6) Uani 1 1 d D U . . .
H3 H 0.543155 0.666472 0.578020 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5608(14) 0.5944(14) 0.5632(4) 0.079(5) Uani 1 1 d D U . . .
C5 C 0.5981(14) 0.5847(14) 0.5467(4) 0.090(6) Uani 1 1 d D U . . .
H5 H 0.592944 0.538673 0.543784 0.108 Uiso 1 1 calc R U . . .
C6 C 0.6425(14) 0.6471(14) 0.5352(4) 0.093(6) Uani 1 1 d D U . . .
H6 H 0.668553 0.642872 0.524616 0.111 Uiso 1 1 calc R U . . .
C7 C 0.6481(15) 0.7108(16) 0.5390(4) 0.094(5) Uani 1 1 d D U . . .
C8 C 0.6336(15) 0.7932(15) 0.5549(4) 0.092(5) Uani 1 1 d D U . . .
C9 C 0.6160(14) 0.8378(13) 0.5671(4) 0.092(6) Uani 1 1 d D U . . .
H9 H 0.587672 0.814614 0.578222 0.110 Uiso 1 1 calc R U . . .
C10 C 0.6355(15) 0.9102(14) 0.5646(4) 0.086(5) Uani 1 1 d D U . . .
C11 C 0.6873(15) 0.9476(14) 0.5490(4) 0.090(6) Uani 1 1 d D U . . .
H11 H 0.707097 0.998157 0.546799 0.109 Uiso 1 1 calc R U . . .
C12 C 0.7058(15) 0.9077(14) 0.5380(4) 0.102(6) Uani 1 1 d D U . . .
H12 H 0.736958 0.931830 0.527422 0.122 Uiso 1 1 calc R U . . .
C13 C 0.6858(15) 0.8391(16) 0.5403(4) 0.096(5) Uani 1 1 d D U . . .
C14 C 0.6185(17) 0.9582(17) 0.5761(5) 0.086(6) Uani 1 1 d D U . . .
C15 C 0.7461(15) 0.8026(15) 0.5136(4) 0.113(7) Uani 1 1 d D U . . .
H15 H 0.771975 0.856855 0.513127 0.136 Uiso 1 1 calc R U . . .
C16 C 0.7045(16) 0.7783(16) 0.4950(4) 0.137(10) Uani 1 1 d D U . . .
H16A H 0.736826 0.804413 0.484225 0.205 Uiso 1 1 calc R U . . .
H16B H 0.664460 0.788709 0.495367 0.205 Uiso 1 1 calc R U . . .
H16C H 0.684850 0.726030 0.493397 0.205 Uiso 1 1 calc R U . . .
C17 C 0.7999(14) 0.7854(16) 0.5180(4) 0.133(9) Uani 1 1 d D U . . .
H17A H 0.839209 0.807844 0.508531 0.199 Uiso 1 1 calc R U . . .
H17B H 0.779006 0.732563 0.517765 0.199 Uiso 1 1 calc R U . . .
H17C H 0.819303 0.803708 0.530955 0.199 Uiso 1 1 calc R U . . .
O5 O 0.5176(9) 0.4868(8) 0.6221(3) 0.075(4) Uani 1 1 d D U . . .
O6 O 0.5492(9) 0.4185(9) 0.6051(3) 0.089(5) Uani 1 1 d D U . . .
O7 O 0.6732(9) 0.7110(9) 0.7104(3) 0.085(5) Uani 1 1 d D U . . .
O8 O 0.7701(10) 0.7403(10) 0.7289(3) 0.094(6) Uani 1 1 d D U . . .
N2 N 0.7866(11) 0.5297(12) 0.6687(3) 0.094(5) Uani 1 1 d D U . . .
C18 C 0.5565(15) 0.4651(15) 0.6180(4) 0.078(5) Uani 1 1 d D U . . .
C19 C 0.6934(15) 0.5403(13) 0.6591(4) 0.080(5) Uani 1 1 d D U . . .
C20 C 0.6368(13) 0.5275(13) 0.6457(4) 0.079(5) Uani 1 1 d D U . . .
H20 H 0.611028 0.553019 0.647164 0.095 Uiso 1 1 calc R U . . .
C21 C 0.6193(14) 0.4800(13) 0.6309(4) 0.077(5) Uani 1 1 d D U . . .
C22 C 0.6669(13) 0.4514(12) 0.6252(4) 0.083(6) Uani 1 1 d D U . . .
H22 H 0.659663 0.424856 0.613629 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7242(14) 0.4659(13) 0.6382(4) 0.084(5) Uani 1 1 d D U . . .
H23 H 0.754472 0.445773 0.635731 0.101 Uiso 1 1 calc R U . . .
C24 C 0.7361(15) 0.5074(15) 0.6537(5) 0.087(5) Uani 1 1 d D U . . .
C25 C 0.7261(14) 0.5808(14) 0.6742(4) 0.088(5) Uani 1 1 d D U . . .
C26 C 0.7092(14) 0.6247(14) 0.6867(4) 0.092(5) Uani 1 1 d D U . . .
H26 H 0.667114 0.626985 0.683254 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7461(14) 0.6648(15) 0.7033(4) 0.090(5) Uani 1 1 d D U . . .
C28 C 0.8078(13) 0.6574(14) 0.7098(4) 0.092(6) Uani 1 1 d D U . . .
H28A H 0.851895 0.706052 0.709835 0.111 Uiso 1 1 calc R U . . .
H28B H 0.798761 0.639496 0.723302 0.111 Uiso 1 1 calc R U . . .
C29 C 0.8213(15) 0.6118(14) 0.6989(4) 0.097(6) Uani 1 1 d D U . . .
H29 H 0.859120 0.603829 0.703273 0.117 Uiso 1 1 calc R U . . .
C30 C 0.7869(15) 0.5777(15) 0.6830(4) 0.093(5) Uani 1 1 d D U . . .
C31 C 0.7332(17) 0.7127(16) 0.7163(5) 0.089(6) Uani 1 1 d D U . . .
C32 C 0.8315(14) 0.4896(15) 0.6729(4) 0.101(6) Uani 1 1 d D U . . .
H32 H 0.823017 0.462371 0.660457 0.121 Uiso 1 1 calc R U . . .
C33 C 0.7937(14) 0.4289(13) 0.6863(4) 0.111(9) Uani 1 1 d D U . . .
H33A H 0.815019 0.397353 0.685570 0.167 Uiso 1 1 calc R U . . .
H33B H 0.742168 0.400971 0.682829 0.167 Uiso 1 1 calc R U . . .
H33C H 0.798625 0.447592 0.699464 0.167 Uiso 1 1 calc R U . . .
C34 C 0.9050(13) 0.5362(14) 0.6716(4) 0.122(9) Uani 1 1 d D U . . .
H34A H 0.930689 0.515047 0.678280 0.147 Uiso 1 1 calc R U . . .
H34B H 0.917281 0.582664 0.677585 0.147 Uiso 1 1 calc R U . . .
H34C H 0.919566 0.544070 0.657969 0.147 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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O5 Cu1 O1 89.6(7) . . ?
O5 Cu1 O7 88.7(7) . 14_456 ?
O1 Cu1 O7 167.8(7) . 14_456 ?
O5 Cu1 O3 168.0(7) . 3_565 ?
O1 Cu1 O3 88.9(7) . 3_565 ?
O7 Cu1 O3 90.4(7) 14_456 3_565 ?
O5 Cu1 Cu2 84.3(5) . . ?
O1 Cu1 Cu2 85.7(5) . . ?
O7 Cu1 Cu2 82.1(5) 14_456 . ?
O3 Cu1 Cu2 83.7(5) 3_565 . ?
O4 Cu2 O8 88.7(8) 3_565 14_456 ?
O4 Cu2 O2 89.3(8) 3_565 . ?
O8 Cu2 O2 170.2(8) 14_456 . ?
O4 Cu2 O6 168.6(8) 3_565 . ?
O8 Cu2 O6 88.3(8) 14_456 . ?
O2 Cu2 O6 91.7(7) . . ?
O4 Cu2 Cu1 84.3(5) 3_565 . ?
O8 Cu2 Cu1 87.0(5) 14_456 . ?
O2 Cu2 Cu1 83.2(5) . . ?
O6 Cu2 Cu1 84.5(5) . . ?
C1 O1 Cu1 121(2) . . ?
C1 O2 Cu2 118.2(18) . . ?
C14 O3 Cu1 118.1(18) . 2_665 ?
C14 O4 Cu2 124(2) . 2_665 ?
C7 N1 C13 119(2) . . ?
C7 N1 C15 126(2) . . ?
C13 N1 C15 116(2) . . ?
O1 C1 O2 132(3) . . ?
O1 C1 C4 119(3) . . ?
O2 C1 C4 108(2) . . ?
C8 C2 C7 106(3) . . ?
C8 C2 C3 137(3) . . ?
C7 C2 C3 117(3) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121(2) . . ?
C3 C4 C1 118(3) . . ?
C5 C4 C1 121(2) . . ?
C6 C5 C4 117(2) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C7 C6 C5 121(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 N1 134(3) . . ?
C6 C7 C2 123(3) . . ?
N1 C7 C2 102(3) . . ?
C2 C8 C9 133(3) . . ?
C2 C8 C13 118(3) . . ?
C9 C8 C13 109(2) . . ?
C10 C9 C8 128(3) . . ?
C10 C9 H9 115.9 . . ?
C8 C9 H9 115.9 . . ?
C9 C10 C11 115(2) . . ?
C9 C10 C14 131(3) . . ?
C11 C10 C14 114(3) . . ?
C12 C11 C10 117(2) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C13 C12 C11 127(3) . . ?
C13 C12 H12 116.3 . . ?
C11 C12 H12 116.3 . . ?
C12 C13 N1 142(3) . . ?
C12 C13 C8 123(3) . . ?
N1 C13 C8 94(2) . . ?
O4 C14 O3 130(3) . . ?
O4 C14 C10 122(3) . . ?
O3 C14 C10 108(3) . . ?
C17 C15 C16 121(3) . . ?
C17 C15 N1 110(2) . . ?
C16 C15 N1 109(2) . . ?
C17 C15 H15 105.0 . . ?
C16 C15 H15 105.0 . . ?
N1 C15 H15 105.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O5 Cu1 124(2) . . ?
C18 O6 Cu2 117.5(18) . . ?
C31 O7 Cu1 119.8(19) . 15_556 ?
C31 O8 Cu2 119(2) . 15_556 ?
C24 N2 C30 119(2) . . ?
C24 N2 C32 121(2) . . ?
C30 N2 C32 118(2) . . ?
O5 C18 O6 130(3) . . ?
O5 C18 C21 120(3) . . ?
O6 C18 C21 109(2) . . ?
C25 C19 C20 139(3) . . ?
C25 C19 C24 106(3) . . ?
C20 C19 C24 114(3) . . ?
C21 C20 C19 122(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121(2) . . ?
C20 C21 C18 119(3) . . ?
C22 C21 C18 118(2) . . ?
C23 C22 C21 116(2) . . ?
C23 C22 H22 122.1 . . ?
C21 C22 H22 122.1 . . ?
C24 C23 C22 121(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 N2 133(3) . . ?
C23 C24 C19 125(3) . . ?
N2 C24 C19 102(3) . . ?
C19 C25 C26 133(3) . . ?
C19 C25 C30 119(3) . . ?
C26 C25 C30 107(2) . . ?
C27 C26 C25 129(3) . . ?
C27 C26 H26 115.3 . . ?
C25 C26 H26 115.3 . . ?
C26 C27 C28 116(2) . . ?
C26 C27 C31 132(3) . . ?
C28 C27 C31 112(3) . . ?
C29 C28 C27 115(2) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 127(3) . . ?
C30 C29 H29 116.7 . . ?
C28 C29 H29 116.7 . . ?
C29 C30 N2 141(3) . . ?
C29 C30 C25 125(3) . . ?
N2 C30 C25 93(2) . . ?
O8 C31 O7 132(3) . . ?
O8 C31 C27 121(3) . . ?
O7 C31 C27 107(2) . . ?
C34 C32 C33 127(3) . . ?
C34 C32 N2 112(2) . . ?
C33 C32 N2 112(2) . . ?
C34 C32 H32 100.0 . . ?
C33 C32 H32 100.0 . . ?
N2 C32 H32 100.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
Cu1 O5 1.956(18) . ?
Cu1 O1 1.961(18) . ?
Cu1 O7 1.986(18) 14_456 ?
Cu1 O3 1.989(18) 3_565 ?
Cu1 Cu2 2.606(5) . ?
Cu2 O4 1.944(19) 3_565 ?
Cu2 O8 1.97(2) 14_456 ?
Cu2 O2 2.008(18) . ?
Cu2 O6 2.020(18) . ?
O1 C1 1.15(2) . ?
O2 C1 1.28(2) . ?
O3 C14 1.30(3) . ?
O4 C14 1.12(2) . ?
N1 C7 1.39(3) . ?
N1 C13 1.43(3) . ?
N1 C15 1.62(3) . ?
C1 C4 1.51(3) . ?
C2 C8 1.32(3) . ?
C2 C7 1.45(3) . ?
C2 C3 1.45(3) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.47(3) . ?
C5 C6 1.43(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.33(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.45(3) . ?
C8 C13 1.46(3) . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.46(3) . ?
C10 C14 1.48(3) . ?
C11 C12 1.34(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.31(3) . ?
C12 H12 0.9500 . ?
C15 C17 1.40(3) . ?
C15 C16 1.50(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O5 C18 1.17(2) . ?
O6 C18 1.29(2) . ?
O7 C31 1.32(3) . ?
O8 C31 1.12(2) . ?
N2 C24 1.40(3) . ?
N2 C30 1.41(3) . ?
N2 C32 1.59(3) . ?
C18 C21 1.50(3) . ?
C19 C25 1.31(3) . ?
C19 C20 1.44(3) . ?
C19 C24 1.45(3) . ?
C20 C21 1.35(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.47(3) . ?
C22 C23 1.41(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.33(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.44(3) . ?
C25 C30 1.46(3) . ?
C26 C27 1.41(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.47(3) . ?
C27 C31 1.49(3) . ?
C28 C29 1.37(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.33(3) . ?
C29 H29 0.9500 . ?
C32 C34 1.37(3) . ?
C32 C33 1.46(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
