#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502152.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_4502152
loop_
_publ_author_name
'Tian, Jian'
'Motkuri, Radha Kishan'
'Thallapally, Praveen K.'
'McGrail, B. Peter'
_publ_section_title
;
 Metal−Organic Framework Isomers with Diamondoid Networks
 Constructed of a Semirigid Tetrahedral Linker
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5327
_journal_paper_doi               10.1021/cg101222w
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C33 H24 Cd2 O14'
_chemical_formula_sum            'C33 H24 Cd2 O14'
_chemical_formula_weight         869.32
_chemical_melting_point          ?
_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                112.598(3)
_cell_angle_beta                 107.375(3)
_cell_angle_gamma                97.625(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3460(11)
_cell_length_b                   16.1864(13)
_cell_length_c                   17.7807(15)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.34
_cell_volume                     3248.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33845
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.583
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         14381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                9364
_reflns_number_total             14381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101222w_si_002.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502152
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
Cd2 Cd 0.93279(3) 0.38392(3) 0.40697(2) 0.03338(15) Uani 1 1 d .
Cd1 Cd 0.83732(3) 0.45615(3) 0.61614(2) 0.03670(15) Uani 1 1 d .
O14 O 0.7052(3) -0.1020(3) 0.2541(3) 0.0447(10) Uani 1 1 d .
C12 C 0.6134(5) 0.6378(4) 0.3695(4) 0.0421(14) Uani 1 1 d .
H12 H 0.5457 0.6513 0.3673 0.050 Uiso 1 1 calc R
O4 O 0.9835(3) 0.4530(3) 0.7240(2) 0.0475(11) Uani 1 1 d .
C7 C 0.6060(7) 0.5346(4) 0.8916(4) 0.0560(19) Uani 1 1 d .
H7 H 0.5537 0.4921 0.8954 0.067 Uiso 1 1 calc R
C18 C 0.4696(6) 0.6845(4) 0.1049(4) 0.059(2) Uani 1 1 d .
H18A H 0.4630 0.6189 0.0672 0.071 Uiso 1 1 calc R
H18B H 0.4368 0.6861 0.1484 0.071 Uiso 1 1 calc R
C29 C 0.8336(5) 0.0424(4) 0.3431(4) 0.0491(16) Uani 1 1 d .
H29 H 0.8879 0.0157 0.3273 0.059 Uiso 1 1 calc R
C16 C 0.6575(5) 0.6996(5) 0.2047(4) 0.0454(15) Uani 1 1 d .
H16A H 0.6598 0.6384 0.1639 0.054 Uiso 1 1 calc R
H16B H 0.7334 0.7405 0.2393 0.054 Uiso 1 1 calc R
C21 C 0.1959(5) 0.6694(4) -0.1527(3) 0.0389(13) Uani 1 1 d .
H21 H 0.1687 0.7004 -0.1868 0.047 Uiso 1 1 calc R
C14 C 0.7651(5) 0.6365(4) 0.3224(4) 0.0393(13) Uani 1 1 d .
H14 H 0.8012 0.6485 0.2875 0.047 Uiso 1 1 calc R
C20 C 0.2885(5) 0.7179(4) -0.0739(4) 0.0424(15) Uani 1 1 d .
H20 H 0.3242 0.7813 -0.0549 0.051 Uiso 1 1 calc R
C31 C 0.6474(5) 0.0250(4) 0.3351(4) 0.0446(15) Uani 1 1 d .
H31 H 0.5746 -0.0129 0.3127 0.053 Uiso 1 1 calc R
O8 O 0.4160(4) 0.7264(3) 0.0525(3) 0.0603(15) Uani 1 1 d .
C28 C 0.8589(5) 0.1382(5) 0.4007(4) 0.0493(16) Uani 1 1 d .
H28 H 0.9311 0.1767 0.4216 0.059 Uiso 1 1 calc R
C24 C 0.2775(5) 0.5796(4) -0.0512(4) 0.0453(16) Uani 1 1 d .
H24 H 0.3052 0.5486 -0.0172 0.054 Uiso 1 1 calc R
O5 O 0.7580(3) 0.5190(3) 0.5296(2) 0.0391(9) Uani 1 1 d .
C23 C 0.1856(5) 0.5330(4) -0.1301(4) 0.0374(13) Uani 1 1 d .
H23 H 0.1504 0.4694 -0.1496 0.045 Uiso 1 1 calc R
C1 C 0.6387(7) 0.7451(4) 1.0861(4) 0.060(2) Uani 1 1 d .
H1A H 0.6077 0.7835 1.0584 0.072 Uiso 1 1 calc R
H1B H 0.7192 0.7718 1.1150 0.072 Uiso 1 1 calc R
C11 C 0.6616(5) 0.6015(4) 0.4246(4) 0.0413(13) Uani 1 1 d .
H11 H 0.6261 0.5892 0.4598 0.050 Uiso 1 1 calc R
O11 O 1.0075(4) 0.2709(3) 0.3517(4) 0.0705(15) Uani 1 1 d .
O6 O 0.9020(3) 0.5197(2) 0.4870(3) 0.0376(9) Uani 1 1 d .
O1 O 0.6100(5) 0.6489(3) 1.0204(3) 0.0670(15) Uani 1 1 d .
O10 O 0.9778(3) 0.4385(3) 0.3179(2) 0.0392(9) Uani 1 1 d .
C3 C 0.7273(8) 0.6886(5) 0.9498(4) 0.074(3) Uani 1 1 d .
H3 H 0.7582 0.7515 0.9936 0.088 Uiso 1 1 calc R
C17 C 0.5909(5) 0.7430(4) 0.1522(4) 0.0451(15) Uani 1 1 d .
C30 C 0.7252(5) -0.0116(4) 0.3102(4) 0.0409(14) Uani 1 1 d .
C5 C 0.7222(5) 0.5611(5) 0.8170(3) 0.058(2) Uani 1 1 d .
C32 C 0.6774(5) 0.1200(4) 0.3947(4) 0.0439(14) Uani 1 1 d .
H32 H 0.6235 0.1452 0.4129 0.053 Uiso 1 1 calc R
C13 C 0.6642(5) 0.6548(4) 0.3169(4) 0.0369(13) Uani 1 1 d .
C8 C 0.7556(6) 0.5305(5) 0.7432(4) 0.0522(17) Uani 1 1 d .
C19 C 0.3271(5) 0.6730(4) -0.0244(4) 0.0458(16) Uani 1 1 d .
C4 C 0.7599(7) 0.6572(5) 0.8805(4) 0.064(2) Uani 1 1 d .
H4 H 0.8088 0.7002 0.8743 0.077 Uiso 1 1 calc R
C33 C 0.5927(5) -0.1599(4) 0.2129(4) 0.0425(14) Uani 1 1 d .
H33A H 0.5452 -0.1340 0.1788 0.051 Uiso 1 1 calc R
H33B H 0.5656 -0.1621 0.2584 0.051 Uiso 1 1 calc R
C22 C 0.1440(5) 0.5773(4) -0.1810(3) 0.0383(13) Uani 1 1 d .
O7 O 0.6092(3) 0.6882(3) 0.2620(2) 0.0424(10) Uani 1 1 d .
C9 C 0.8088(5) 0.5379(4) 0.4865(3) 0.0375(13) Uani 1 1 d .
C10 C 0.7606(4) 0.5823(3) 0.4298(3) 0.0304(11) Uani 1 1 d .
O3 O 0.8312(4) 0.5842(3) 0.7413(3) 0.0569(12) Uani 1 1 d .
C6 C 0.6397(5) 0.5057(4) 0.8245(4) 0.0466(15) Uani 1 1 d .
H6 H 0.6055 0.4437 0.7791 0.056 Uiso 1 1 calc R
C15 C 0.8115(5) 0.6007(4) 0.3793(3) 0.0363(12) Uani 1 1 d .
H15 H 0.8802 0.5887 0.3835 0.044 Uiso 1 1 calc R
C2 C 0.6482(7) 0.6283(5) 0.9567(4) 0.0578(19) Uani 1 1 d .
O12 O 0.8975(3) 0.3336(3) 0.5021(3) 0.0446(10) Uani 1 1 d .
O13 O 0.7471(4) 0.3055(3) 0.5269(3) 0.0473(10) Uani 1 1 d .
O2 O 0.7136(4) 0.4476(3) 0.6854(3) 0.0516(11) Uani 1 1 d .
C26 C 0.8071(5) 0.2764(4) 0.4877(3) 0.0409(15) Uani 1 1 d .
C27 C 0.7820(5) 0.1783(4) 0.4280(4) 0.0400(14) Uani 1 1 d .
O9 O 0.7524(4) 0.3245(3) 0.3234(3) 0.0595(13) Uani 1 1 d .
C25 C 0.9552(5) 0.4732(4) 0.2618(4) 0.0434(14) 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'
O O 0.0106 0.0060 '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
O11 Cd2 O9 105.07(19) . .
O11 Cd2 O10 85.07(18) . .
O9 Cd2 O10 96.01(16) . .
O11 Cd2 O12 94.60(19) . .
O9 Cd2 O12 87.22(16) . .
O10 Cd2 O12 176.74(13) . .
O11 Cd2 O6 92.01(17) . 2_766
O9 Cd2 O6 162.90(17) . 2_766
O10 Cd2 O6 86.15(14) . 2_766
O12 Cd2 O6 90.62(15) . 2_766
O11 Cd2 O6 165.27(17) . .
O9 Cd2 O6 89.65(16) . .
O10 Cd2 O6 93.10(16) . .
O12 Cd2 O6 86.39(16) . .
O6 Cd2 O6 73.28(15) 2_766 .
O13 Cd1 O5 99.40(15) . .
O13 Cd1 O4 104.08(15) . .
O5 Cd1 O4 152.74(14) . .
O13 Cd1 O2 84.06(16) . .
O5 Cd1 O2 101.08(16) . .
O4 Cd1 O2 94.98(16) . .
O13 Cd1 O3 138.61(17) . .
O5 Cd1 O3 89.04(16) . .
O4 Cd1 O3 82.49(17) . .
O2 Cd1 O3 54.56(16) . .
O13 Cd1 O10 139.83(16) . 2_766
O5 Cd1 O10 97.54(13) . 2_766
O4 Cd1 O10 55.37(14) . 2_766
O2 Cd1 O10 127.66(14) . 2_766
O3 Cd1 O10 77.54(15) . 2_766
O13 Cd1 O12 52.95(15) . .
O5 Cd1 O12 97.60(13) . .
O4 Cd1 O12 85.86(14) . .
O2 Cd1 O12 135.38(14) . .
O3 Cd1 O12 165.60(14) . .
O10 Cd1 O12 88.89(13) 2_766 .
O13 Cd1 C25 127.10(17) . 2_766
O5 Cd1 C25 125.52(17) . 2_766
O4 Cd1 C25 27.23(16) . 2_766
O2 Cd1 C25 109.50(18) . 2_766
O3 Cd1 C25 74.71(18) . 2_766
O10 Cd1 C25 28.69(16) 2_766 2_766
O12 Cd1 C25 91.09(16) . 2_766
O13 Cd1 C8 111.24(19) . .
O5 Cd1 C8 96.93(18) . .
O4 Cd1 C8 87.37(18) . .
O2 Cd1 C8 27.20(17) . .
O3 Cd1 C8 27.42(17) . .
O10 Cd1 C8 102.46(17) 2_766 .
O12 Cd1 C8 160.19(18) . .
C25 Cd1 C8 91.36(19) 2_766 .
C30 O14 C33 117.3(5) . .
C11 C12 C13 119.7(5) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C25 O4 Cd1 94.5(3) 2_766 .
C6 C7 C2 120.0(7) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O8 C18 C17 105.9(5) . .
O8 C18 H18A 110.6 . .
C17 C18 H18A 110.6 . .
O8 C18 H18B 110.6 . .
C17 C18 H18B 110.6 . .
H18A C18 H18B 108.7 . .
C30 C29 C28 117.4(6) . .
C30 C29 H29 121.3 . .
C28 C29 H29 121.3 . .
O7 C16 C17 109.5(5) . .
O7 C16 H16A 109.8 . .
C17 C16 H16A 109.8 . .
O7 C16 H16B 109.8 . .
C17 C16 H16B 109.8 . .
H16A C16 H16B 108.2 . .
C22 C21 C20 120.7(5) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C15 C14 C13 119.2(6) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C19 C20 C21 119.5(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C30 C31 C32 118.6(6) . .
C30 C31 H31 120.7 . .
C32 C31 H31 120.7 . .
C19 O8 C18 120.1(4) . .
C27 C28 C29 122.5(6) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C19 C24 C23 117.6(5) . .
C19 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C9 O5 Cd1 116.9(3) . .
C22 C23 C24 122.0(5) . .
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 . .
O1 C1 C17 106.2(5) . 1_556
O1 C1 H1A 110.5 . .
C17 C1 H1A 110.5 1_556 .
O1 C1 H1B 110.5 . .
C17 C1 H1B 110.5 1_556 .
H1A C1 H1B 108.7 . .
C12 C11 C10 121.3(6) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C9 O6 Cd2 123.0(3) . 2_766
C9 O6 Cd2 129.3(3) . .
Cd2 O6 Cd2 106.73(15) 2_766 .
C2 O1 C1 119.8(5) . .
C25 O10 Cd2 151.6(4) . .
C25 O10 Cd1 87.0(3) . 2_766
Cd2 O10 Cd1 114.50(14) . 2_766
C4 C3 C2 120.5(6) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C1 C17 C33 111.3(5) 1_554 1_565
C1 C17 C16 107.6(6) 1_554 .
C33 C17 C16 110.8(4) 1_565 .
C1 C17 C18 110.5(5) 1_554 .
C33 C17 C18 106.4(6) 1_565 .
C16 C17 C18 110.2(5) . .
O14 C30 C31 123.2(5) . .
O14 C30 C29 114.8(6) . .
C31 C30 C29 121.9(6) . .
C6 C5 C4 115.2(6) . .
C6 C5 C8 123.7(6) . .
C4 C5 C8 120.3(6) . .
C27 C32 C31 122.8(6) . .
C27 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
O7 C13 C12 115.9(5) . .
O7 C13 C14 124.7(5) . .
C12 C13 C14 119.4(5) . .
O2 C8 O3 121.5(7) . .
O2 C8 C5 118.2(6) . .
O3 C8 C5 120.1(6) . .
O2 C8 Cd1 59.3(4) . .
O3 C8 Cd1 62.4(4) . .
C5 C8 Cd1 170.3(5) . .
O8 C19 C20 115.4(5) . .
O8 C19 C24 123.0(5) . .
C20 C19 C24 121.6(5) . .
C3 C4 C5 121.5(6) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
O14 C33 C17 107.5(5) . 1_545
O14 C33 H33A 110.2 . .
C17 C33 H33A 110.2 1_545 .
O14 C33 H33B 110.2 . .
C17 C33 H33B 110.2 1_545 .
H33A C33 H33B 108.5 . .
C21 C22 C23 118.7(5) . .
C21 C22 C25 121.1(5) . 2_665
C23 C22 C25 120.2(5) . 2_665
C13 O7 C16 115.7(5) . .
O5 C9 O6 123.7(5) . .
O5 C9 C10 118.8(5) . .
O6 C9 C10 117.5(5) . .
C15 C10 C11 119.0(5) . .
C15 C10 C9 120.4(5) . .
C11 C10 C9 120.5(5) . .
C8 O3 Cd1 90.2(4) . .
C7 C6 C5 124.0(6) . .
C7 C6 H6 118.0 . .
C5 C6 H6 118.0 . .
C10 C15 C14 121.4(5) . .
C10 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
O1 C2 C3 126.8(6) . .
O1 C2 C7 114.8(6) . .
C3 C2 C7 118.3(7) . .
C26 O12 Cd2 127.0(3) . .
C26 O12 Cd1 83.1(4) . .
Cd2 O12 Cd1 112.12(16) . .
C26 O13 Cd1 103.8(4) . .
C8 O2 Cd1 93.5(4) . .
O13 C26 O12 120.1(5) . .
O13 C26 C27 121.3(6) . .
O12 C26 C27 118.5(6) . .
C32 C27 C28 116.8(6) . .
C32 C27 C26 120.2(6) . .
C28 C27 C26 123.1(5) . .
O4 C25 O10 120.8(5) 2_766 .
O4 C25 C22 120.8(5) 2_766 2_665
O10 C25 C22 118.5(5) . 2_665
O4 C25 Cd1 58.3(3) 2_766 2_766
O10 C25 Cd1 64.4(3) . 2_766
C22 C25 Cd1 165.6(5) 2_665 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O11 2.236(5) .
Cd2 O9 2.254(4) .
Cd2 O10 2.269(4) .
Cd2 O12 2.275(4) .
Cd2 O6 2.278(3) 2_766
Cd2 O6 2.283(4) .
Cd1 O13 2.241(4) .
Cd1 O5 2.245(4) .
Cd1 O4 2.314(4) .
Cd1 O2 2.354(5) .
Cd1 O3 2.422(5) .
Cd1 O10 2.448(4) 2_766
Cd1 O12 2.645(5) .
Cd1 C25 2.711(6) 2_766
Cd1 C8 2.734(8) .
O14 C30 1.350(7) .
O14 C33 1.453(6) .
C12 C11 1.373(8) .
C12 C13 1.393(9) .
C12 H12 0.9500 .
O4 C25 1.245(7) 2_766
C7 C6 1.340(10) .
C7 C2 1.411(9) .
C7 H7 0.9500 .
C18 O8 1.434(6) .
C18 C17 1.546(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C29 C30 1.401(8) .
C29 C28 1.416(9) .
C29 H29 0.9500 .
C16 O7 1.411(7) .
C16 C17 1.525(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C22 1.377(8) .
C21 C20 1.403(7) .
C21 H21 0.9500 .
C14 C15 1.384(8) .
C14 C13 1.399(8) .
C14 H14 0.9500 .
C20 C19 1.374(8) .
C20 H20 0.9500 .
C31 C30 1.364(9) .
C31 C32 1.406(8) .
C31 H31 0.9500 .
O8 C19 1.370(6) .
C28 C27 1.394(9) .
C28 H28 0.9500 .
C24 C19 1.394(7) .
C24 C23 1.398(7) .
C24 H24 0.9500 .
O5 C9 1.256(7) .
C23 C22 1.394(8) .
C23 H23 0.9500 .
C1 O1 1.454(8) .
C1 C17 1.505(10) 1_556
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C11 C10 1.381(8) .
C11 H11 0.9500 .
O6 C9 1.314(7) .
O6 Cd2 2.278(3) 2_766
O1 C2 1.324(9) .
O10 C25 1.304(7) .
O10 Cd1 2.448(4) 2_766
C3 C4 1.364(11) .
C3 C2 1.406(10) .
C3 H3 0.9500 .
C17 C1 1.505(10) 1_554
C17 C33 1.520(8) 1_565
C5 C6 1.396(9) .
C5 C4 1.432(9) .
C5 C8 1.441(9) .
C32 C27 1.385(8) .
C32 H32 0.9500 .
C13 O7 1.367(6) .
C8 O2 1.252(8) .
C8 O3 1.259(8) .
C4 H4 0.9500 .
C33 C17 1.520(8) 1_545
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C22 C25 1.469(7) 2_665
C9 C10 1.495(7) .
C10 C15 1.368(8) .
C6 H6 0.9500 .
C15 H15 0.9500 .
O12 C26 1.310(7) .
O13 C26 1.238(8) .
C26 C27 1.452(8) .
C25 O4 1.245(7) 2_766
C25 C22 1.469(7) 2_665
C25 Cd1 2.711(6) 2_766
