#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315229.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_4315229
loop_
_publ_author_name
'Prashanth K. Poddutoori'
'Melanie Pilkington'
'Antonio Alberola'
'Victor Polo'
'John E. Warren'
'Art van der Est'
_publ_section_title
;
 Spin-Spin Interactions in Porphyrin-Based Monoverdazyl Radical Hybrid
 Spin Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3516
_journal_page_last               3524
_journal_paper_doi               10.1021/ic1000649
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H41 Cu N4 O'
_chemical_formula_weight         789.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.376(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.003(6)
_cell_length_b                   8.7240(11)
_cell_length_c                   15.294(2)
_cell_measurement_temperature    273(2)
_cell_volume                     4402.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22008
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.536
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1283P)²+30.5006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3072
_reflns_number_gt                4599
_reflns_number_total             6249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1000649_si_002.cif
_cod_data_source_block           cam256
_cod_original_cell_volume        4402.3(12)
_cod_database_code               4315229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.71355(3) 0.50008(11) 0.55795(6) 0.0415(5) Uani 1 1 d . . .
C37 C 0.7713(3) 0.5037(9) 0.7159(5) 0.045(2) Uani 1 1 d . . .
C13 C 0.6552(2) 0.4955(9) 0.4015(5) 0.0409(18) Uani 1 1 d . . .
N2 N 0.6616(2) 0.4724(7) 0.4889(4) 0.0423(16) Uani 1 1 d . . .
C31 C 0.7596(3) 0.5134(10) 1.0160(6) 0.054(2) Uani 1 1 d . . .
H31 H 0.7527 0.5843 1.0584 0.064 Uiso 1 1 calc R . .
N1 N 0.7412(2) 0.5645(8) 0.4500(4) 0.0443(16) Uani 1 1 d . . .
N3 N 0.6851(2) 0.4356(8) 0.6659(4) 0.0433(16) Uani 1 1 d . . .
N4 N 0.7654(2) 0.5302(8) 0.6263(4) 0.0462(17) Uani 1 1 d . . .
N5 N 0.8741(3) 0.8097(15) 0.6828(8) 0.103(3) Uani 1 1 d . . .
N6 N 0.9026(4) 0.5589(19) 0.6722(9) 0.129(5) Uani 1 1 d . . .
N7 N 0.9392(3) 0.627(2) 0.6760(11) 0.141(6) Uani 1 1 d . . .
N8 N 0.9124(4) 0.8640(18) 0.6875(9) 0.123(4) Uani 1 1 d . . .
C16 C 0.6252(2) 0.4170(9) 0.5192(5) 0.0428(19) Uani 1 1 d . . .
C25 C 0.6451(2) 0.3974(9) 0.6740(5) 0.0441(19) Uani 1 1 d . . .
C28 C 0.7020(3) 0.4253(9) 0.7500(5) 0.0444(19) Uani 1 1 d . . .
C1 C 0.7808(3) 0.6044(10) 0.4416(5) 0.049(2) Uani 1 1 d . . .
C30 C 0.7558(3) 0.4306(10) 0.8665(5) 0.049(2) Uani 1 1 d . . .
C18 C 0.5751(2) 0.3290(11) 0.6259(5) 0.050(2) Uani 1 1 d . . .
C4 C 0.7242(3) 0.5727(9) 0.3657(5) 0.0446(19) Uani 1 1 d . . .
C17 C 0.6167(2) 0.3824(9) 0.6047(5) 0.0439(19) Uani 1 1 d . . .
C40 C 0.8021(2) 0.5846(10) 0.5977(5) 0.049(2) Uani 1 1 d . . .
C41 C 0.8102(3) 0.6168(10) 0.5089(5) 0.051(2) Uani 1 1 d . . .
C5 C 0.6714(2) 0.5695(9) 0.2494(5) 0.0435(19) Uani 1 1 d . . .
C14 C 0.6150(3) 0.4575(11) 0.3753(5) 0.053(2) Uani 1 1 d . . .
H14 H 0.6036 0.4664 0.3193 0.063 Uiso 1 1 calc R . .
C29 C 0.7423(3) 0.4549(9) 0.7725(5) 0.045(2) Uani 1 1 d . . .
C38 C 0.8114(3) 0.5423(11) 0.7403(6) 0.056(2) Uani 1 1 d . . .
H38 H 0.8226 0.5335 0.7964 0.067 Uiso 1 1 calc R . .
C2 C 0.7896(3) 0.6351(11) 0.3517(5) 0.057(2) Uani 1 1 d . . .
H2 H 0.8147 0.6617 0.3299 0.068 Uiso 1 1 calc R . .
C7 C 0.6680(3) 0.4848(11) 0.0988(5) 0.055(2) Uani 1 1 d . . .
H7 H 0.6754 0.4137 0.0567 0.066 Uiso 1 1 calc R . .
C12 C 0.6846(3) 0.5478(9) 0.3427(5) 0.046(2) Uani 1 1 d . . .
C32 C 0.7830(3) 0.3905(11) 1.0398(5) 0.056(2) Uani 1 1 d . . .
C27 C 0.6714(3) 0.3825(10) 0.8088(5) 0.049(2) Uani 1 1 d . . .
H27 H 0.6751 0.3672 0.8686 0.058 Uiso 1 1 calc R . .
C6 C 0.6815(3) 0.4675(10) 0.1850(5) 0.049(2) Uani 1 1 d . . .
H6 H 0.6979 0.3842 0.1996 0.059 Uiso 1 1 calc R . .
C44 C 0.8518(3) 0.6687(14) 0.4839(6) 0.066(3) Uani 1 1 d . . .
C15 C 0.5963(3) 0.4057(11) 0.4476(5) 0.053(2) Uani 1 1 d . . .
H15 H 0.5698 0.3697 0.4504 0.064 Uiso 1 1 calc R . .
C8 C 0.6439(3) 0.6068(11) 0.0760(5) 0.057(2) Uani 1 1 d . . .
C26 C 0.6364(3) 0.3678(10) 0.7646(5) 0.048(2) Uani 1 1 d . . .
H26 H 0.6113 0.3432 0.7874 0.058 Uiso 1 1 calc R . .
C3 C 0.7550(3) 0.6182(10) 0.3054(5) 0.051(2) Uani 1 1 d . . .
H3 H 0.7514 0.6330 0.2455 0.061 Uiso 1 1 calc R . .
C39 C 0.8312(3) 0.5943(12) 0.6694(6) 0.058(2) Uani 1 1 d . . .
C10 C 0.6345(3) 0.7105(11) 0.1395(5) 0.062(3) Uani 1 1 d . . .
H10 H 0.6187 0.7950 0.1242 0.075 Uiso 1 1 calc R . .
C11 C 0.6476(3) 0.6942(11) 0.2261(5) 0.057(2) Uani 1 1 d . . .
H11 H 0.6405 0.7663 0.2678 0.068 Uiso 1 1 calc R . .
C33 C 0.7930(3) 0.2860(11) 0.9768(6) 0.063(3) Uani 1 1 d . . .
H33 H 0.8088 0.2012 0.9915 0.076 Uiso 1 1 calc R . .
C34 C 0.7795(3) 0.3066(11) 0.8911(6) 0.063(3) Uani 1 1 d . . .
H34 H 0.7865 0.2350 0.8491 0.075 Uiso 1 1 calc R . .
C35 C 0.7458(3) 0.5360(10) 0.9300(5) 0.053(2) Uani 1 1 d . . .
H35 H 0.7300 0.6210 0.9156 0.063 Uiso 1 1 calc R . .
C9 C 0.6286(4) 0.6291(13) -0.0168(6) 0.075(3) Uani 1 1 d . . .
H9A H 0.6099 0.7132 -0.0190 0.113 Uiso 1 1 calc R . .
H9B H 0.6152 0.5375 -0.0367 0.113 Uiso 1 1 calc R . .
H9C H 0.6511 0.6508 -0.0536 0.113 Uiso 1 1 calc R . .
C19 C 0.5416(3) 0.4242(14) 0.6144(6) 0.068(3) Uani 1 1 d . . .
H19 H 0.5450 0.5236 0.5939 0.081 Uiso 1 1 calc R . .
C24 C 0.5689(3) 0.1805(12) 0.6542(6) 0.062(3) Uani 1 1 d . . .
H24 H 0.5906 0.1132 0.6600 0.075 Uiso 1 1 calc R . .
C23 C 0.5303(3) 0.1325(14) 0.6739(7) 0.080(3) Uani 1 1 d . . .
H23 H 0.5266 0.0334 0.6947 0.096 Uiso 1 1 calc R . .
C21 C 0.4973(3) 0.2266(19) 0.6637(7) 0.089(4) Uani 1 1 d . . .
C47 C 0.9279(5) 0.772(2) 0.4349(9) 0.109(5) Uani 1 1 d . . .
C20 C 0.5031(3) 0.3707(18) 0.6334(7) 0.087(4) Uani 1 1 d . . .
H20 H 0.4809 0.4352 0.6251 0.105 Uiso 1 1 calc R . .
C36 C 0.7984(4) 0.3709(13) 1.1342(6) 0.077(3) Uani 1 1 d . . .
H36A H 0.8100 0.4656 1.1547 0.116 Uiso 1 1 calc R . .
H36B H 0.8187 0.2919 1.1367 0.116 Uiso 1 1 calc R . .
H36C H 0.7763 0.3429 1.1704 0.116 Uiso 1 1 calc R . .
C50 C 0.8606(4) 0.8210(16) 0.4720(8) 0.091(4) Uani 1 1 d . . .
H50 H 0.8397 0.8910 0.4789 0.109 Uiso 1 1 calc R . .
C49 C 0.8971(4) 0.877(2) 0.4509(9) 0.105(4) Uani 1 1 d . . .
H49 H 0.9017 0.9820 0.4471 0.126 Uiso 1 1 calc R . .
C42 C 0.8710(3) 0.6604(16) 0.6746(7) 0.074(3) Uani 1 1 d . . .
C45 C 0.8817(4) 0.5698(19) 0.4701(10) 0.105(4) Uani 1 1 d . . .
H45 H 0.8772 0.4652 0.4766 0.126 Uiso 1 1 calc R . .
C48 C 0.9699(4) 0.832(3) 0.4089(12) 0.194(12) Uani 1 1 d . . .
H48A H 0.9873 0.7467 0.3966 0.290 Uiso 1 1 calc R . .
H48B H 0.9815 0.8909 0.4562 0.290 Uiso 1 1 calc R . .
H48C H 0.9670 0.8952 0.3578 0.290 Uiso 1 1 calc R . .
C43 C 0.9460(6) 0.780(4) 0.6768(12) 0.149(8) Uani 1 1 d . . .
C46 C 0.9201(4) 0.622(2) 0.4455(10) 0.117(5) Uani 1 1 d . . .
H46 H 0.9406 0.5515 0.4364 0.141 Uiso 1 1 calc R . .
C22 C 0.4548(4) 0.169(2) 0.6847(10) 0.140(7) Uani 1 1 d . . .
H22A H 0.4504 0.1795 0.7462 0.210 Uiso 1 1 calc R . .
H22B H 0.4524 0.0627 0.6685 0.210 Uiso 1 1 calc R . .
H22C H 0.4349 0.2277 0.6525 0.210 Uiso 1 1 calc R . .
C52 C 0.9729(6) 0.520(4) 0.661(2) 0.28(2) Uani 1 1 d . . .
H52A H 0.9651 0.4480 0.6164 0.426 Uiso 1 1 calc R . .
H52B H 0.9794 0.4658 0.7143 0.426 Uiso 1 1 calc R . .
H52C H 0.9962 0.5763 0.6431 0.426 Uiso 1 1 calc R . .
C51 C 0.9157(7) 1.035(3) 0.692(2) 0.234(15) Uani 1 1 d . . .
H51A H 0.9408 1.0666 0.6676 0.352 Uiso 1 1 calc R . .
H51B H 0.9151 1.0664 0.7525 0.352 Uiso 1 1 calc R . .
H51C H 0.8934 1.0803 0.6605 0.352 Uiso 1 1 calc R . .
O1 O 0.9814(3) 0.829(2) 0.6708(10) 0.209(8) 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'
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
N1 Cu1 N3 179.4(3) . . ?
N1 Cu1 N4 89.5(3) . . ?
N3 Cu1 N4 91.1(3) . . ?
N1 Cu1 N2 90.1(3) . . ?
N3 Cu1 N2 89.3(3) . . ?
N4 Cu1 N2 179.3(3) . . ?
C29 C37 N4 125.9(8) . . ?
C29 C37 C38 124.9(8) . . ?
N4 C37 C38 109.1(7) . . ?
N2 C13 C12 125.4(7) . . ?
N2 C13 C14 111.3(7) . . ?
C12 C13 C14 123.3(7) . . ?
C13 N2 C16 105.4(6) . . ?
C13 N2 Cu1 127.4(5) . . ?
C16 N2 Cu1 127.1(5) . . ?
C32 C31 C35 122.2(8) . . ?
C1 N1 C4 105.4(6) . . ?
C1 N1 Cu1 127.7(5) . . ?
C4 N1 Cu1 126.8(5) . . ?
C25 N3 C28 105.5(6) . . ?
C25 N3 Cu1 128.0(5) . . ?
C28 N3 Cu1 126.5(5) . . ?
C40 N4 C37 105.3(7) . . ?
C40 N4 Cu1 128.7(5) . . ?
C37 N4 Cu1 125.9(6) . . ?
C42 N5 N8 115.0(12) . . ?
N7 N6 C42 113.4(15) . . ?
N6 N7 C43 125.7(16) . . ?
N6 N7 C52 113(2) . . ?
C43 N7 C52 120(2) . . ?
C43 N8 N5 125.2(16) . . ?
C43 N8 C51 119.4(18) . . ?
N5 N8 C51 114.8(16) . . ?
C17 C16 N2 126.3(7) . . ?
C17 C16 C15 124.2(8) . . ?
N2 C16 C15 109.5(7) . . ?
N3 C25 C17 125.5(7) . . ?
N3 C25 C26 110.1(7) . . ?
C17 C25 C26 124.3(8) . . ?
C29 C28 N3 125.2(7) . . ?
C29 C28 C27 125.8(7) . . ?
N3 C28 C27 109.0(7) . . ?
N1 C1 C41 126.8(7) . . ?
N1 C1 C2 110.7(7) . . ?
C41 C1 C2 122.4(8) . . ?
C34 C30 C35 118.1(8) . . ?
C34 C30 C29 121.5(8) . . ?
C35 C30 C29 120.3(8) . . ?
C24 C18 C19 118.5(9) . . ?
C24 C18 C17 120.2(8) . . ?
C19 C18 C17 121.3(8) . . ?
C12 C4 N1 126.3(7) . . ?
C12 C4 C3 124.4(7) . . ?
N1 C4 C3 109.2(7) . . ?
C16 C17 C25 123.4(7) . . ?
C16 C17 C18 118.9(7) . . ?
C25 C17 C18 117.7(7) . . ?
N4 C40 C41 123.8(7) . . ?
N4 C40 C39 110.6(7) . . ?
C41 C40 C39 125.5(8) . . ?
C1 C41 C40 123.1(8) . . ?
C1 C41 C44 117.2(7) . . ?
C40 C41 C44 119.7(7) . . ?
C6 C5 C11 118.1(7) . . ?
C6 C5 C12 122.1(8) . . ?
C11 C5 C12 119.8(7) . . ?
C15 C14 C13 106.7(7) . . ?
C37 C29 C28 125.3(7) . . ?
C37 C29 C30 116.6(7) . . ?
C28 C29 C30 118.0(7) . . ?
C39 C38 C37 109.7(8) . . ?
C3 C2 C1 107.3(8) . . ?
C8 C7 C6 119.8(8) . . ?
C4 C12 C13 123.8(7) . . ?
C4 C12 C5 118.9(7) . . ?
C13 C12 C5 117.2(7) . . ?
C31 C32 C33 118.5(8) . . ?
C31 C32 C36 120.9(9) . . ?
C33 C32 C36 120.6(9) . . ?
C26 C27 C28 109.0(7) . . ?
C5 C6 C7 122.1(8) . . ?
C45 C44 C50 116.5(12) . . ?
C45 C44 C41 122.0(11) . . ?
C50 C44 C41 121.4(10) . . ?
C14 C15 C16 107.0(8) . . ?
C10 C8 C7 118.3(8) . . ?
C10 C8 C9 120.4(9) . . ?
C7 C8 C9 121.3(9) . . ?
C27 C26 C25 106.3(7) . . ?
C2 C3 C4 107.3(7) . . ?
C38 C39 C42 123.2(8) . . ?
C38 C39 C40 105.3(8) . . ?
C42 C39 C40 131.0(9) . . ?
C8 C10 C11 122.5(9) . . ?
C5 C11 C10 119.2(8) . . ?
C32 C33 C34 120.1(9) . . ?
C30 C34 C33 121.8(9) . . ?
C30 C35 C31 119.3(8) . . ?
C18 C19 C20 120.1(11) . . ?
C23 C24 C18 119.8(10) . . ?
C21 C23 C24 121.9(11) . . ?
C20 C21 C23 118.4(10) . . ?
C20 C21 C22 121.0(13) . . ?
C23 C21 C22 120.6(13) . . ?
C46 C47 C49 118.6(14) . . ?
C46 C47 C48 122.5(19) . . ?
C49 C47 C48 118.9(19) . . ?
C21 C20 C19 121.3(11) . . ?
C49 C50 C44 125.1(14) . . ?
C50 C49 C47 117.5(15) . . ?
N5 C42 N6 125.9(12) . . ?
N5 C42 C39 118.2(10) . . ?
N6 C42 C39 115.8(13) . . ?
C44 C45 C46 120.5(16) . . ?
O1 C43 N8 127(3) . . ?
O1 C43 N7 119(3) . . ?
N8 C43 N7 113.8(16) . . ?
C47 C46 C45 121.7(15) . . ?
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 N1 1.988(6) . ?
Cu1 N3 2.000(6) . ?
Cu1 N4 2.001(7) . ?
Cu1 N2 2.007(6) . ?
C37 C29 1.374(12) . ?
C37 N4 1.399(10) . ?
C37 C38 1.407(12) . ?
C13 N2 1.364(10) . ?
C13 C12 1.414(11) . ?
C13 C14 1.418(12) . ?
N2 C16 1.385(10) . ?
C31 C32 1.366(12) . ?
C31 C35 1.395(12) . ?
N1 C1 1.360(10) . ?
N1 C4 1.397(10) . ?
N3 C25 1.371(10) . ?
N3 C28 1.393(10) . ?
N4 C40 1.382(11) . ?
N5 C42 1.313(16) . ?
N5 N8 1.351(14) . ?
N6 N7 1.346(19) . ?
N6 C42 1.369(17) . ?
N7 C43 1.35(3) . ?
N7 C52 1.47(2) . ?
N8 C43 1.34(3) . ?
N8 C51 1.49(2) . ?
C16 C17 1.377(11) . ?
C16 C15 1.438(11) . ?
C25 C17 1.403(11) . ?
C25 C26 1.445(11) . ?
C28 C29 1.389(12) . ?
C28 C27 1.419(11) . ?
C1 C41 1.401(11) . ?
C1 C2 1.437(11) . ?
C30 C34 1.381(12) . ?
C30 C35 1.384(12) . ?
C30 C29 1.509(11) . ?
C18 C24 1.383(13) . ?
C18 C19 1.389(13) . ?
C18 C17 1.495(11) . ?
C4 C12 1.362(12) . ?
C4 C3 1.444(11) . ?
C40 C41 1.418(12) . ?
C40 C39 1.442(12) . ?
C41 C44 1.505(13) . ?
C5 C6 1.375(12) . ?
C5 C11 1.382(12) . ?
C5 C12 1.495(11) . ?
C14 C15 1.356(12) . ?
C38 C39 1.357(13) . ?
C2 C3 1.338(12) . ?
C7 C8 1.369(13) . ?
C7 C6 1.390(12) . ?
C32 C33 1.373(13) . ?
C32 C36 1.527(11) . ?
C27 C26 1.330(11) . ?
C44 C45 1.332(17) . ?
C44 C50 1.373(16) . ?
C8 C10 1.368(13) . ?
C8 C9 1.506(12) . ?
C39 C42 1.435(14) . ?
C10 C11 1.391(11) . ?
C33 C34 1.385(12) . ?
C19 C20 1.392(15) . ?
C24 C23 1.380(13) . ?
C23 C21 1.371(17) . ?
C21 C20 1.356(18) . ?
C21 C22 1.531(16) . ?
C47 C46 1.34(2) . ?
C47 C49 1.39(2) . ?
C47 C48 1.544(18) . ?
C50 C49 1.348(16) . ?
C45 C46 1.407(19) . ?
C43 O1 1.252(19) . ?
