#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:42:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178610 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072111.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_4072111
loop_
_publ_author_name
'Piesik, Dirk F.-J.'
'Range, Sven'
'Harder, Sjoerd'
_publ_contact_author             'Sjoerd Harder'
_publ_section_title
;
 Bimetallic Calcium and Zinc Complexes with Bridged β-Diketiminate
 Ligands: Investigations on Epoxide/CO2Copolymerization
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6178
_journal_paper_doi               10.1021/om800597f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C86 H110 Ca2 N8'
_chemical_formula_weight         1335.98
_chemical_name_common            '[(META-nacnac)Ca]2'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.606(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.800(4)
_cell_length_b                   16.172(2)
_cell_length_c                   16.660(2)
_cell_measurement_temperature    203(2)
_cell_volume                     7909.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1573
_diffrn_reflns_av_sigmaI/netI    0.1448
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41637
_diffrn_reflns_theta_full        24.37
_diffrn_reflns_theta_max         24.37
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9102
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0872
_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)+(0.1131P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                3787
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800597f_si_001.cif
_cod_data_source_block           hasj77
_cod_original_cell_volume        7910.1(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ca1 Ca 0.11180(3) 0.80049(5) 0.23810(5) 0.0416(3) Uani 1 1 d .
N1 N 0.13949(11) 0.9337(2) 0.2339(2) 0.0403(9) Uani 1 1 d .
N2 N 0.05101(11) 0.8527(2) 0.1331(2) 0.0401(8) Uani 1 1 d .
N3 N -0.09658(12) 0.7464(2) 0.1456(2) 0.0422(9) Uani 1 1 d .
N4 N -0.14480(12) 0.6677(2) 0.2567(2) 0.0459(9) Uani 1 1 d .
C1 C 0.17788(15) 0.9921(3) 0.1360(3) 0.0506(12) Uani 1 1 d .
H1A H 0.1643 1.0464 0.1226 0.076 Uiso 1 1 calc R
H1B H 0.1854 0.9703 0.0876 0.076 Uiso 1 1 calc R
H1C H 0.2054 0.9963 0.1834 0.076 Uiso 1 1 calc R
C2 C 0.14461(13) 0.9350(2) 0.1583(3) 0.0403(10) Uani 1 1 d .
C3 C 0.11775(14) 0.8831(2) 0.0913(3) 0.0412(10) Uani 1 1 d .
H3 H 0.1328 0.8631 0.0539 0.049 Uiso 1 1 calc R
C4 C 0.07215(15) 0.8584(2) 0.0743(2) 0.0413(10) Uani 1 1 d .
C5 C 0.04741(17) 0.8354(3) -0.0172(3) 0.0541(12) Uani 1 1 d .
H5A H 0.0209 0.8021 -0.0195 0.081 Uiso 1 1 calc R
H5B H 0.0678 0.8041 -0.0402 0.081 Uiso 1 1 calc R
H5C H 0.0379 0.8854 -0.0500 0.081 Uiso 1 1 calc R
C6 C 0.15745(14) 0.9997(3) 0.2930(2) 0.0419(10) Uani 1 1 d .
C7 C 0.19537(15) 0.9843(3) 0.3635(3) 0.0484(11) Uani 1 1 d .
C8 C 0.20774(17) 1.0452(3) 0.4254(3) 0.0561(13) Uani 1 1 d .
H8 H 0.2330 1.0361 0.4731 0.067 Uiso 1 1 calc R
C9 C 0.18401(17) 1.1181(3) 0.4184(3) 0.0583(13) Uani 1 1 d .
H9 H 0.1923 1.1576 0.4618 0.070 Uiso 1 1 calc R
C10 C 0.14807(17) 1.1330(3) 0.3473(3) 0.0545(12) Uani 1 1 d .
H10 H 0.1327 1.1839 0.3421 0.065 Uiso 1 1 calc R
C11 C 0.13380(15) 1.0753(3) 0.2832(3) 0.0445(11) Uani 1 1 d .
C12 C 0.22368(18) 0.9073(3) 0.3706(3) 0.0685(15) Uani 1 1 d .
H12 H 0.2099 0.8739 0.3194 0.089 Uiso 1 1 calc R
C13 C 0.2244(3) 0.8542(5) 0.4455(6) 0.148(4) Uani 1 1 d .
H13A H 0.2324 0.8880 0.4960 0.222 Uiso 1 1 calc R
H13B H 0.2469 0.8107 0.4516 0.222 Uiso 1 1 calc R
H13C H 0.1946 0.8299 0.4370 0.222 Uiso 1 1 calc R
C14 C 0.2723(2) 0.9263(4) 0.3733(4) 0.0843(18) Uani 1 1 d .
H14A H 0.2721 0.9620 0.3264 0.127 Uiso 1 1 calc R
H14B H 0.2880 0.8752 0.3694 0.127 Uiso 1 1 calc R
H14C H 0.2878 0.9539 0.4258 0.127 Uiso 1 1 calc R
C15 C 0.09286(15) 1.0923(3) 0.2079(3) 0.0520(12) Uani 1 1 d .
H15 H 0.0925 1.0503 0.1646 0.068 Uiso 1 1 calc R
C16 C 0.04940(18) 1.0825(4) 0.2314(3) 0.0854(18) Uani 1 1 d .
H16A H 0.0464 1.0255 0.2470 0.128 Uiso 1 1 calc R
H16B H 0.0236 1.0973 0.1836 0.128 Uiso 1 1 calc R
H16C H 0.0504 1.1184 0.2786 0.128 Uiso 1 1 calc R
C17 C 0.0947(2) 1.1776(3) 0.1689(4) 0.0891(19) Uani 1 1 d .
H17A H 0.0689 1.1837 0.1186 0.134 Uiso 1 1 calc R
H17B H 0.1228 1.1827 0.1542 0.134 Uiso 1 1 calc R
H17C H 0.0936 1.2203 0.2091 0.134 Uiso 1 1 calc R
C18 C 0.00298(14) 0.8578(3) 0.1106(2) 0.0414(10) Uani 1 1 d .
C19 C -0.01966(16) 0.9282(3) 0.0707(3) 0.0522(12) Uani 1 1 d .
H19 H -0.0029 0.9704 0.0550 0.063 Uiso 1 1 calc R
C20 C -0.06587(16) 0.9375(3) 0.0537(3) 0.0609(14) Uani 1 1 d .
H20 H -0.0801 0.9858 0.0269 0.073 Uiso 1 1 calc R
C21 C -0.09174(16) 0.8768(3) 0.0758(3) 0.0517(12) Uani 1 1 d .
H21 H -0.1234 0.8831 0.0636 0.062 Uiso 1 1 calc R
C22 C -0.07000(14) 0.8058(2) 0.1163(3) 0.0393(10) Uani 1 1 d .
C23 C -0.02331(14) 0.7975(2) 0.1346(3) 0.0407(10) Uani 1 1 d .
H23 H -0.0089 0.7504 0.1637 0.049 Uiso 1 1 calc R
C24 C -0.11252(19) 0.6784(3) 0.0085(3) 0.0625(14) Uani 1 1 d .
H24A H -0.1289 0.7240 -0.0253 0.094 Uiso 1 1 calc R
H24B H -0.1254 0.6264 -0.0168 0.094 Uiso 1 1 calc R
H24C H -0.0807 0.6811 0.0111 0.094 Uiso 1 1 calc R
C25 C -0.11657(15) 0.6845(2) 0.0966(3) 0.0415(10) Uani 1 1 d .
C26 C -0.14256(15) 0.6236(3) 0.1196(3) 0.0457(11) Uani 1 1 d .
H26 H -0.1552 0.5840 0.0778 0.055 Uiso 1 1 calc R
C27 C -0.15283(15) 0.6123(3) 0.1961(3) 0.0447(11) Uani 1 1 d .
C28 C -0.17362(19) 0.5295(3) 0.2053(3) 0.0652(14) Uani 1 1 d .
H28A H -0.1497 0.4882 0.2225 0.098 Uiso 1 1 calc R
H28B H -0.1950 0.5136 0.1518 0.098 Uiso 1 1 calc R
H28C H -0.1894 0.5335 0.2475 0.098 Uiso 1 1 calc R
C29 C -0.15168(16) 0.6478(3) 0.3365(3) 0.0481(11) Uani 1 1 d .
C30 C -0.18845(16) 0.6830(3) 0.3570(3) 0.0488(12) Uani 1 1 d .
C31 C -0.19170(19) 0.6680(3) 0.4388(3) 0.0627(14) Uani 1 1 d .
H31 H -0.2159 0.6912 0.4544 0.075 Uiso 1 1 calc R
C32 C -0.1604(2) 0.6205(4) 0.4951(3) 0.0740(16) Uani 1 1 d .
H32 H -0.1636 0.6105 0.5487 0.089 Uiso 1 1 calc R
C33 C -0.1244(2) 0.5872(3) 0.4744(3) 0.0681(15) Uani 1 1 d .
H33 H -0.1032 0.5544 0.5140 0.082 Uiso 1 1 calc R
C34 C -0.11869(17) 0.6009(3) 0.3956(3) 0.0565(13) Uani 1 1 d .
C35 C -0.22378(16) 0.7349(3) 0.2944(3) 0.0536(12) Uani 1 1 d .
H35 H -0.2076 0.7677 0.2621 0.070 Uiso 1 1 calc R
C36 C -0.25817(18) 0.6801(3) 0.2317(3) 0.0708(15) Uani 1 1 d .
H36A H -0.2424 0.6453 0.2021 0.106 Uiso 1 1 calc R
H36B H -0.2801 0.7145 0.1915 0.106 Uiso 1 1 calc R
H36C H -0.2739 0.6455 0.2616 0.106 Uiso 1 1 calc R
C37 C -0.2488(2) 0.7964(3) 0.3356(4) 0.0720(15) Uani 1 1 d .
H37A H -0.2693 0.7664 0.3594 0.108 Uiso 1 1 calc R
H37B H -0.2662 0.8350 0.2934 0.108 Uiso 1 1 calc R
H37C H -0.2267 0.8266 0.3798 0.108 Uiso 1 1 calc R
C38 C -0.07612(17) 0.5673(3) 0.3783(3) 0.0611(13) Uani 1 1 d .
H38 H -0.0800 0.5755 0.3177 0.079 Uiso 1 1 calc R
C39 C -0.0343(2) 0.6160(3) 0.4271(4) 0.0825(17) Uani 1 1 d .
H39A H -0.0385 0.6738 0.4114 0.124 Uiso 1 1 calc R
H39B H -0.0078 0.5948 0.4140 0.124 Uiso 1 1 calc R
H39C H -0.0299 0.6103 0.4870 0.124 Uiso 1 1 calc R
C40 C -0.0684(2) 0.4756(3) 0.3965(4) 0.0832(18) Uani 1 1 d .
H40A H -0.0418 0.4577 0.3812 0.125 Uiso 1 1 calc R
H40B H -0.0949 0.4449 0.3638 0.125 Uiso 1 1 calc R
H40C H -0.0634 0.4656 0.4560 0.125 Uiso 1 1 calc R
C41 C 0.0000 0.5222(7) 0.2500 0.131(5) Uani 1 2 d S
H41 H 0.0000 0.5803 0.2500 0.157 Uiso 1 2 calc SR
C42 C -0.0379(3) 0.4747(6) 0.2007(4) 0.115(3) Uani 1 1 d .
H42 H -0.0641 0.5016 0.1666 0.138 Uiso 1 1 calc R
C43 C -0.0361(3) 0.3947(6) 0.2031(5) 0.122(3) Uani 1 1 d .
H43 H -0.0614 0.3646 0.1703 0.147 Uiso 1 1 calc R
C44 C 0.0000 0.3533(8) 0.2500 0.131(4) Uani 1 2 d S
H44 H 0.0000 0.2951 0.2500 0.157 Uiso 1 2 calc SR
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'
Ca Ca 0.2262 0.3064 '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
N3 Ca1 N2 116.97(12) 2 .
N3 Ca1 N1 123.22(12) 2 .
N2 Ca1 N1 81.87(12) . .
N3 Ca1 N4 79.55(12) 2 2
N2 Ca1 N4 127.07(12) . 2
N1 Ca1 N4 133.18(13) . 2
N3 Ca1 C4 144.15(13) 2 .
N2 Ca1 C4 28.31(12) . .
N1 Ca1 C4 73.50(12) . .
N4 Ca1 C4 113.34(12) 2 .
N3 Ca1 C3 170.70(12) 2 .
N2 Ca1 C3 54.74(12) . .
N1 Ca1 C3 54.44(12) . .
N4 Ca1 C3 108.65(12) 2 .
C4 Ca1 C3 28.86(12) . .
N3 Ca1 C2 149.73(12) 2 .
N2 Ca1 C2 72.01(11) . .
N1 Ca1 C2 26.56(11) . .
N4 Ca1 C2 119.63(12) 2 .
C4 Ca1 C2 53.69(12) . .
C3 Ca1 C2 29.11(11) . .
N3 Ca1 C22 26.43(11) 2 2
N2 Ca1 C22 98.67(11) . 2
N1 Ca1 C22 104.07(11) . 2
N4 Ca1 C22 105.92(11) 2 2
C4 Ca1 C22 126.75(12) . 2
C3 Ca1 C22 144.88(11) . 2
C2 Ca1 C22 129.15(11) . 2
N3 Ca1 C29 103.63(12) 2 2
N2 Ca1 C29 108.07(12) . 2
N1 Ca1 C29 121.32(13) . 2
N4 Ca1 C29 25.25(11) 2 2
C4 Ca1 C29 89.13(11) . 2
C3 Ca1 C29 84.01(11) . 2
C2 Ca1 C29 100.07(12) . 2
C22 Ca1 C29 129.44(11) 2 2
C2 N1 C6 120.6(3) . .
C2 N1 Ca1 101.2(3) . .
C6 N1 Ca1 137.1(3) . .
C4 N2 C18 120.3(3) . .
C4 N2 Ca1 96.8(2) . .
C18 N2 Ca1 140.2(3) . .
C25 N3 C22 120.3(3) . .
C25 N3 Ca1 129.3(3) . 2
C22 N3 Ca1 108.2(2) . 2
C27 N4 C29 120.5(3) . .
C27 N4 Ca1 128.7(3) . 2
C29 N4 Ca1 110.4(2) . 2
N1 C2 C3 121.6(4) . .
N1 C2 C1 122.2(4) . .
C3 C2 C1 116.1(4) . .
N1 C2 Ca1 52.2(2) . .
C3 C2 Ca1 73.6(2) . .
C1 C2 Ca1 159.1(3) . .
C4 C3 C2 128.9(4) . .
C4 C3 Ca1 73.6(2) . .
C2 C3 Ca1 77.3(2) . .
N2 C4 C3 123.5(4) . .
N2 C4 C5 120.6(4) . .
C3 C4 C5 115.9(4) . .
N2 C4 Ca1 54.9(2) . .
C3 C4 Ca1 77.5(2) . .
C5 C4 Ca1 146.2(3) . .
C7 C6 C11 121.4(4) . .
C7 C6 N1 119.3(4) . .
C11 C6 N1 119.0(4) . .
C8 C7 C6 117.7(4) . .
C8 C7 C12 120.3(4) . .
C6 C7 C12 121.9(4) . .
C9 C8 C7 121.7(4) . .
C8 C9 C10 119.5(4) . .
C9 C10 C11 122.0(5) . .
C10 C11 C6 117.6(4) . .
C10 C11 C15 120.5(4) . .
C6 C11 C15 121.9(4) . .
C7 C12 C13 113.6(5) . .
C7 C12 C14 112.2(4) . .
C13 C12 C14 108.8(5) . .
C11 C15 C16 110.4(4) . .
C11 C15 C17 112.8(4) . .
C16 C15 C17 110.7(5) . .
C19 C18 C23 117.1(4) . .
C19 C18 N2 120.4(4) . .
C23 C18 N2 122.1(4) . .
C20 C19 C18 121.7(4) . .
C19 C20 C21 120.8(4) . .
C20 C21 C22 118.8(4) . .
C23 C22 C21 120.0(4) . .
C23 C22 N3 121.4(4) . .
C21 C22 N3 118.3(4) . .
C23 C22 Ca1 118.7(3) . 2
C21 C22 Ca1 98.7(3) . 2
N3 C22 Ca1 45.35(18) . 2
C22 C23 C18 121.5(4) . .
N3 C25 C26 124.4(4) . .
N3 C25 C24 119.2(4) . .
C26 C25 C24 116.3(4) . .
C25 C26 C27 130.0(4) . .
N4 C27 C26 124.1(4) . .
N4 C27 C28 120.9(4) . .
C26 C27 C28 115.0(4) . .
C30 C29 C34 121.1(4) . .
C30 C29 N4 119.3(4) . .
C34 C29 N4 119.3(4) . .
C30 C29 Ca1 102.5(3) . 2
C34 C29 Ca1 114.3(3) . 2
N4 C29 Ca1 44.31(18) . 2
C29 C30 C31 117.6(5) . .
C29 C30 C35 121.7(4) . .
C31 C30 C35 120.8(4) . .
C32 C31 C30 121.3(5) . .
C31 C32 C33 120.4(5) . .
C32 C33 C34 121.2(5) . .
C33 C34 C29 118.4(5) . .
C33 C34 C38 118.8(5) . .
C29 C34 C38 122.8(4) . .
C30 C35 C36 110.8(4) . .
C30 C35 C37 113.9(4) . .
C36 C35 C37 110.0(4) . .
C40 C38 C39 110.1(4) . .
C40 C38 C34 113.8(4) . .
C39 C38 C34 110.7(4) . .
C42 C41 C42 115.1(10) . 2
C43 C42 C41 119.9(9) . .
C42 C43 C44 122.7(10) . .
C43 C44 C43 119.6(13) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N3 2.301(3) 2
Ca1 N2 2.301(3) .
Ca1 N1 2.327(3) .
Ca1 N4 2.366(3) 2
Ca1 C4 2.792(4) .
Ca1 C3 2.841(4) .
Ca1 C2 2.888(4) .
Ca1 C22 3.072(4) 2
Ca1 C29 3.173(4) 2
N1 C2 1.317(5) .
N1 C6 1.444(5) .
N2 C4 1.334(5) .
N2 C18 1.414(5) .
N3 C25 1.320(5) .
N3 C22 1.439(5) .
N3 Ca1 2.301(3) 2
N4 C27 1.316(5) .
N4 C29 1.445(5) .
N4 Ca1 2.366(3) 2
C1 C2 1.506(6) .
C2 C3 1.440(6) .
C3 C4 1.404(6) .
C4 C5 1.531(6) .
C6 C7 1.406(6) .
C6 C11 1.407(6) .
C7 C8 1.392(6) .
C7 C12 1.505(7) .
C8 C9 1.374(7) .
C9 C10 1.376(7) .
C10 C11 1.387(6) .
C11 C15 1.510(6) .
C12 C13 1.508(8) .
C12 C14 1.515(8) .
C15 C16 1.512(7) .
C15 C17 1.532(7) .
C18 C19 1.394(6) .
C18 C23 1.401(6) .
C19 C20 1.373(6) .
C20 C21 1.383(6) .
C21 C22 1.396(6) .
C22 C23 1.383(6) .
C22 Ca1 3.072(4) 2
C24 C25 1.514(6) .
C25 C26 1.393(6) .
C26 C27 1.416(6) .
C27 C28 1.512(6) .
C29 C30 1.398(6) .
C29 C34 1.404(6) .
C29 Ca1 3.173(4) 2
C30 C31 1.417(6) .
C30 C35 1.512(6) .
C31 C32 1.361(7) .
C32 C33 1.368(8) .
C33 C34 1.396(7) .
C34 C38 1.525(7) .
C35 C36 1.527(6) .
C35 C37 1.541(7) .
C38 C40 1.518(7) .
C38 C39 1.518(7) .
C41 C42 1.431(9) .
C41 C42 1.431(9) 2
C42 C43 1.295(10) .
C43 C44 1.332(10) .
C44 C43 1.332(10) 2
