#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:25:47 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/70/4087077.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_4087077
loop_
_publ_author_name
'Koch, Alexander'
'Krieck, Sven'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Alkaline Earth Metal--Carbene Complexes with the Versatile Tridentate
 2,6-Bis(3-mesitylimidazol-2-ylidene)pyridine Ligand
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              994
_journal_paper_doi               10.1021/acs.organomet.6b00914
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         '2(C62 H66 Ca N10 O), 7(C4 H8 O), 4(I)'
_chemical_formula_sum            'C76 H94 Ca I2 N10 O4.5'
_chemical_formula_weight         1513.49
_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
_cell_angle_beta                 110.368(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3225(6)
_cell_length_b                   15.7849(5)
_cell_length_c                   24.0166(7)
_cell_measurement_reflns_used    77598
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.68
_cell_volume                     7222.6(4)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77598
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.082
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         15308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+27.0858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                12828
_reflns_number_total             15308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00914_si_001.cif
_cod_data_source_block           FO5921
_cod_depositor_comments
'Adding full bibliography for 4087076--4087082.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C76 H94 Ca I2 N10 O4.50'
_cod_database_code               4087077
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
I1 I 0.306980(14) -0.165521(16) 0.252615(13) 0.02905(8) Uani 1 1 d .
I2 I 0.083011(14) 0.389154(18) -0.071515(12) 0.02889(8) Uani 1 1 d .
Ca1 Ca 0.24774(4) 0.32728(5) 0.19546(3) 0.01806(15) Uani 1 1 d .
O1 O 0.29462(14) 0.38000(18) 0.11815(13) 0.0273(6) Uani 1 1 d .
N1 N 0.19858(16) 0.47418(19) 0.16688(14) 0.0192(6) Uani 1 1 d .
N2 N 0.30269(16) 0.5271(2) 0.23518(14) 0.0207(7) Uani 1 1 d .
N3 N 0.39215(16) 0.4638(2) 0.29525(14) 0.0207(7) Uani 1 1 d .
N4 N 0.09628(16) 0.4108(2) 0.10301(14) 0.0201(7) Uani 1 1 d .
N5 N 0.06589(17) 0.2807(2) 0.09303(15) 0.0221(7) Uani 1 1 d .
N6 N 0.21832(16) 0.1915(2) 0.24401(15) 0.0210(7) Uani 1 1 d .
N7 N 0.17667(17) 0.2764(2) 0.30445(14) 0.0223(7) Uani 1 1 d .
N8 N 0.16571(18) 0.4102(2) 0.30858(15) 0.0240(7) Uani 1 1 d .
N9 N 0.26420(17) 0.1129(2) 0.18353(14) 0.0222(7) Uani 1 1 d .
N10 N 0.33263(17) 0.1494(2) 0.13780(15) 0.0232(7) Uani 1 1 d .
C1 C 0.3300(2) 0.4473(2) 0.25182(17) 0.0200(8) Uani 1 1 d .
C2 C 0.3480(2) 0.5910(3) 0.26783(18) 0.0245(8) Uani 1 1 d .
H2A H 0.3407 0.6505 0.2639 0.029 Uiso 1 1 calc R
C3 C 0.4036(2) 0.5507(2) 0.30549(18) 0.0249(8) Uani 1 1 d .
H3A H 0.4435 0.5763 0.3339 0.030 Uiso 1 1 calc R
C4 C 0.4444(2) 0.4001(2) 0.32380(17) 0.0215(8) Uani 1 1 d .
C5 C 0.4310(2) 0.3372(3) 0.35954(17) 0.0231(8) Uani 1 1 d .
C6 C 0.4839(2) 0.2782(3) 0.38628(18) 0.0274(9) Uani 1 1 d .
H6A H 0.4752 0.2346 0.4101 0.033 Uiso 1 1 calc R
C7 C 0.5487(2) 0.2812(3) 0.37921(19) 0.0282(9) Uani 1 1 d .
C8 C 0.5600(2) 0.3443(3) 0.34327(18) 0.0267(9) Uani 1 1 d .
H8A H 0.6043 0.3472 0.3382 0.032 Uiso 1 1 calc R
C9 C 0.5086(2) 0.4038(2) 0.31427(18) 0.0243(8) Uani 1 1 d .
C10 C 0.3629(2) 0.3318(3) 0.3710(2) 0.0328(10) Uani 1 1 d .
H10A H 0.3546 0.2731 0.3801 0.049 Uiso 1 1 calc R
H10B H 0.3243 0.3507 0.3357 0.049 Uiso 1 1 calc R
H10C H 0.3653 0.3681 0.4048 0.049 Uiso 1 1 calc R
C11 C 0.6042(2) 0.2161(3) 0.4082(2) 0.0417(12) Uani 1 1 d .
H11A H 0.6213 0.1913 0.3784 0.063 Uiso 1 1 calc R
H11B H 0.5841 0.1714 0.4258 0.063 Uiso 1 1 calc R
H11C H 0.6433 0.2432 0.4394 0.063 Uiso 1 1 calc R
C12 C 0.5220(2) 0.4662(3) 0.2721(2) 0.0333(10) Uani 1 1 d .
H12A H 0.4804 0.4700 0.2360 0.050 Uiso 1 1 calc R
H12B H 0.5623 0.4473 0.2618 0.050 Uiso 1 1 calc R
H12C H 0.5321 0.5220 0.2911 0.050 Uiso 1 1 calc R
C13 C 0.2381(2) 0.5428(2) 0.18790(17) 0.0201(8) Uani 1 1 d .
C14 C 0.2192(2) 0.6238(2) 0.16546(18) 0.0237(8) Uani 1 1 d .
H14A H 0.2489 0.6710 0.1810 0.028 Uiso 1 1 calc R
C15 C 0.1555(2) 0.6333(3) 0.11970(19) 0.0263(9) Uani 1 1 d .
H15A H 0.1408 0.6880 0.1037 0.032 Uiso 1 1 calc R
C16 C 0.1131(2) 0.5635(3) 0.09698(18) 0.0238(8) Uani 1 1 d .
H16A H 0.0695 0.5689 0.0653 0.029 Uiso 1 1 calc R
C17 C 0.1372(2) 0.4856(2) 0.12265(17) 0.0198(8) Uani 1 1 d .
C18 C 0.1224(2) 0.3302(2) 0.11962(17) 0.0206(8) Uani 1 1 d .
C19 C 0.0259(2) 0.4094(3) 0.06738(18) 0.0246(8) Uani 1 1 d .
H19A H -0.0030 0.4570 0.0509 0.029 Uiso 1 1 calc R
C20 C 0.0067(2) 0.3279(3) 0.06086(18) 0.0245(8) Uani 1 1 d .
H20A H -0.0384 0.3063 0.0386 0.029 Uiso 1 1 calc R
C21 C 0.0634(2) 0.1898(2) 0.10089(18) 0.0224(8) Uani 1 1 d .
C22 C 0.0345(2) 0.1597(3) 0.14199(19) 0.0253(8) Uani 1 1 d .
C23 C 0.0279(2) 0.0721(3) 0.1463(2) 0.0296(9) Uani 1 1 d .
H23A H 0.0075 0.0503 0.1734 0.035 Uiso 1 1 calc R
C24 C 0.0503(2) 0.0157(3) 0.1120(2) 0.0304(9) Uani 1 1 d .
C25 C 0.0804(2) 0.0488(3) 0.0730(2) 0.0325(10) Uani 1 1 d .
H25A H 0.0971 0.0109 0.0502 0.039 Uiso 1 1 calc R
C26 C 0.0871(2) 0.1359(3) 0.06606(19) 0.0261(9) Uani 1 1 d .
C27 C 0.0102(2) 0.2190(3) 0.1797(2) 0.0324(10) Uani 1 1 d .
H27A H 0.0484 0.2578 0.2007 0.049 Uiso 1 1 calc R
H27B H -0.0034 0.1862 0.2086 0.049 Uiso 1 1 calc R
H27C H -0.0302 0.2515 0.1544 0.049 Uiso 1 1 calc R
C28 C 0.0448(3) -0.0787(3) 0.1189(3) 0.0459(13) Uani 1 1 d .
H28A H 0.0148 -0.1031 0.0811 0.069 Uiso 1 1 calc R
H28B H 0.0244 -0.0903 0.1496 0.069 Uiso 1 1 calc R
H28C H 0.0917 -0.1041 0.1305 0.069 Uiso 1 1 calc R
C29 C 0.1204(3) 0.1696(3) 0.0238(2) 0.0410(12) Uani 1 1 d .
H29A H 0.1308 0.1226 0.0015 0.062 Uiso 1 1 calc R
H29B H 0.1641 0.1991 0.0462 0.062 Uiso 1 1 calc R
H29C H 0.0881 0.2093 -0.0039 0.062 Uiso 1 1 calc R
C30 C 0.1853(2) 0.3503(2) 0.27693(17) 0.0215(8) Uani 1 1 d .
C31 C 0.1523(2) 0.2917(3) 0.35124(19) 0.0306(9) Uani 1 1 d .
H31A H 0.1426 0.2506 0.3763 0.037 Uiso 1 1 calc R
C32 C 0.1455(2) 0.3754(3) 0.3537(2) 0.0320(10) Uani 1 1 d .
H32A H 0.1298 0.4057 0.3810 0.038 Uiso 1 1 calc R
C33 C 0.1536(2) 0.4989(2) 0.29208(18) 0.0232(8) Uani 1 1 d .
C34 C 0.2028(2) 0.5600(3) 0.32238(18) 0.0252(8) Uani 1 1 d .
C35 C 0.1883(2) 0.6447(3) 0.3048(2) 0.0273(9) Uani 1 1 d .
H35A H 0.2211 0.6874 0.3244 0.033 Uiso 1 1 calc R
C36 C 0.1269(2) 0.6675(3) 0.2592(2) 0.0296(9) Uani 1 1 d .
C37 C 0.0784(2) 0.6052(3) 0.23152(19) 0.0279(9) Uani 1 1 d .
H37A H 0.0360 0.6209 0.2009 0.033 Uiso 1 1 calc R
C38 C 0.0903(2) 0.5199(3) 0.24768(18) 0.0254(8) Uani 1 1 d .
C39 C 0.2698(2) 0.5365(3) 0.3717(2) 0.0307(9) Uani 1 1 d .
H39A H 0.2594 0.4957 0.3983 0.046 Uiso 1 1 calc R
H39B H 0.2908 0.5874 0.3942 0.046 Uiso 1 1 calc R
H39C H 0.3026 0.5111 0.3548 0.046 Uiso 1 1 calc R
C40 C 0.1123(3) 0.7586(3) 0.2396(2) 0.0382(11) Uani 1 1 d .
H40A H 0.1534 0.7827 0.2331 0.057 Uiso 1 1 calc R
H40B H 0.1022 0.7911 0.2705 0.057 Uiso 1 1 calc R
H40C H 0.0718 0.7611 0.2026 0.057 Uiso 1 1 calc R
C41 C 0.0354(2) 0.4537(3) 0.21818(19) 0.0311(9) Uani 1 1 d .
H41A H -0.0031 0.4800 0.1860 0.047 Uiso 1 1 calc R
H41B H 0.0171 0.4297 0.2475 0.047 Uiso 1 1 calc R
H41C H 0.0565 0.4087 0.2019 0.047 Uiso 1 1 calc R
C42 C 0.1841(2) 0.1943(2) 0.28274(17) 0.0216(8) Uani 1 1 d .
C43 C 0.1564(2) 0.1238(3) 0.30106(19) 0.0261(9) Uani 1 1 d .
H43A H 0.1330 0.1286 0.3290 0.031 Uiso 1 1 calc R
C44 C 0.1640(2) 0.0465(3) 0.27723(19) 0.0272(9) Uani 1 1 d .
H44A H 0.1451 -0.0030 0.2884 0.033 Uiso 1 1 calc R
C45 C 0.1989(2) 0.0406(3) 0.23737(19) 0.0264(9) Uani 1 1 d .
H45A H 0.2046 -0.0124 0.2208 0.032 Uiso 1 1 calc R
C46 C 0.2251(2) 0.1144(2) 0.22232(17) 0.0223(8) Uani 1 1 d .
C47 C 0.2962(2) 0.1831(2) 0.17044(17) 0.0220(8) Uani 1 1 d .
C48 C 0.2807(2) 0.0388(3) 0.1596(2) 0.0290(9) Uani 1 1 d .
H48A H 0.2650 -0.0169 0.1631 0.035 Uiso 1 1 calc R
C49 C 0.3232(2) 0.0623(3) 0.13073(19) 0.0287(9) Uani 1 1 d .
H49A H 0.3432 0.0262 0.1093 0.034 Uiso 1 1 calc R
C50 C 0.3839(2) 0.1930(2) 0.11897(18) 0.0228(8) Uani 1 1 d .
C51 C 0.3725(2) 0.2011(3) 0.05892(19) 0.0287(9) Uani 1 1 d .
C52 C 0.4251(2) 0.2383(3) 0.0422(2) 0.0339(10) Uani 1 1 d .
H52A H 0.4180 0.2444 0.0011 0.041 Uiso 1 1 calc R
C53 C 0.4873(2) 0.2664(3) 0.0837(2) 0.0313(10) Uani 1 1 d .
C54 C 0.4971(2) 0.2566(3) 0.1437(2) 0.0284(9) Uani 1 1 d .
H54A H 0.5398 0.2753 0.1726 0.034 Uiso 1 1 calc R
C55 C 0.4462(2) 0.2203(3) 0.16252(18) 0.0256(8) Uani 1 1 d .
C56 C 0.3047(2) 0.1717(3) 0.0113(2) 0.0375(11) Uani 1 1 d .
H56A H 0.2649 0.1841 0.0242 0.056 Uiso 1 1 calc R
H56B H 0.3071 0.1106 0.0051 0.056 Uiso 1 1 calc R
H56C H 0.2985 0.2016 -0.0259 0.056 Uiso 1 1 calc R
C57 C 0.5441(3) 0.3060(4) 0.0647(2) 0.0439(12) Uani 1 1 d .
H57A H 0.5873 0.3116 0.0993 0.066 Uiso 1 1 calc R
H57B H 0.5287 0.3621 0.0477 0.066 Uiso 1 1 calc R
H57C H 0.5530 0.2699 0.0349 0.066 Uiso 1 1 calc R
C58 C 0.4599(2) 0.2103(3) 0.22839(19) 0.0315(10) Uani 1 1 d .
H58A H 0.5106 0.2092 0.2500 0.047 Uiso 1 1 calc R
H58B H 0.4389 0.1573 0.2353 0.047 Uiso 1 1 calc R
H58C H 0.4390 0.2581 0.2424 0.047 Uiso 1 1 calc R
C59 C 0.2482(3) 0.3858(4) 0.0573(2) 0.0431(12) Uani 1 1 d .
H59A H 0.2106 0.4276 0.0535 0.052 Uiso 1 1 calc R
H59B H 0.2262 0.3301 0.0432 0.052 Uiso 1 1 calc R
C60 C 0.2927(2) 0.4134(3) 0.0214(2) 0.0340(10) Uani 1 1 d .
H60A H 0.2648 0.4461 -0.0141 0.041 Uiso 1 1 calc R
H60B H 0.3145 0.3643 0.0090 0.041 Uiso 1 1 calc R
C61 C 0.3474(3) 0.4686(4) 0.0658(2) 0.0510(14) Uani 1 1 d .
H61A H 0.3918 0.4691 0.0573 0.061 Uiso 1 1 calc R
H61B H 0.3304 0.5275 0.0648 0.061 Uiso 1 1 calc R
C62 C 0.3578(2) 0.4277(3) 0.1248(2) 0.0310(9) Uani 1 1 d .
H62A H 0.3990 0.3897 0.1362 0.037 Uiso 1 1 calc R
H62B H 0.3655 0.4715 0.1560 0.037 Uiso 1 1 calc R
O1TA O 0.48092(17) 0.0593(2) 0.42406(14) 0.0418(8) Uani 1 1 d .
C1TA C 0.4171(3) 0.0556(3) 0.4358(2) 0.0387(11) Uani 1 1 d .
H1TA H 0.4105 0.1085 0.4554 0.046 Uiso 1 1 calc R
H1TB H 0.4181 0.0074 0.4625 0.046 Uiso 1 1 calc R
C2TA C 0.3576(3) 0.0445(4) 0.3771(2) 0.0443(12) Uani 1 1 d .
H2TA H 0.3403 -0.0146 0.3719 0.053 Uiso 1 1 calc R
H2TB H 0.3181 0.0830 0.3743 0.053 Uiso 1 1 calc R
C3TA C 0.3904(2) 0.0670(3) 0.3316(2) 0.0350(10) Uani 1 1 d .
H3TA H 0.3684 0.0352 0.2942 0.042 Uiso 1 1 calc R
H3TB H 0.3869 0.1285 0.3230 0.042 Uiso 1 1 calc R
C4TA C 0.4652(2) 0.0403(3) 0.3625(2) 0.0361(10) Uani 1 1 d .
H4TA H 0.4707 -0.0211 0.3569 0.043 Uiso 1 1 calc R
H4TB H 0.4969 0.0719 0.3466 0.043 Uiso 1 1 calc R
O1TB O 0.74742(19) 0.1449(3) 0.50650(17) 0.0541(10) Uani 1 1 d .
C1TB C 0.8198(3) 0.1288(4) 0.5309(2) 0.0464(13) Uani 1 1 d .
H1TC H 0.8460 0.1701 0.5156 0.056 Uiso 1 1 calc R
H1TD H 0.8303 0.0711 0.5201 0.056 Uiso 1 1 calc R
C2TB C 0.8406(3) 0.1369(4) 0.5974(2) 0.0500(13) Uani 1 1 d .
H2TC H 0.8817 0.1011 0.6185 0.060 Uiso 1 1 calc R
H2TD H 0.8509 0.1965 0.6105 0.060 Uiso 1 1 calc R
C3TB C 0.7751(3) 0.1054(4) 0.6064(2) 0.0494(13) Uani 1 1 d .
H3TC H 0.7737 0.0428 0.6071 0.059 Uiso 1 1 calc R
H3TD H 0.7712 0.1278 0.6436 0.059 Uiso 1 1 calc R
C4TB C 0.7186(3) 0.1404(4) 0.5529(2) 0.0483(13) Uani 1 1 d .
H4TC H 0.6770 0.1029 0.5412 0.058 Uiso 1 1 calc R
H4TD H 0.7043 0.1974 0.5616 0.058 Uiso 1 1 calc R
O1TC O -0.1438(2) 0.1770(3) -0.0349(2) 0.0737(13) Uani 1 1 d .
C1TC C -0.1218(3) 0.1351(3) 0.0183(2) 0.0421(12) Uani 1 1 d .
H1TE H -0.1119 0.1761 0.0514 0.050 Uiso 1 1 calc R
H1TF H -0.0782 0.1033 0.0231 0.050 Uiso 1 1 calc R
C2TC C -0.1810(4) 0.0727(5) 0.0195(4) 0.091(3) Uani 1 1 d .
H2TE H -0.1792 0.0184 -0.0006 0.109 Uiso 1 1 calc R
H2TF H -0.1799 0.0617 0.0604 0.109 Uiso 1 1 calc R
C3TC C -0.2441(3) 0.1273(4) -0.0163(3) 0.0598(16) Uani 1 1 d .
H3TE H -0.2851 0.0918 -0.0380 0.072 Uiso 1 1 calc R
H3TF H -0.2575 0.1673 0.0098 0.072 Uiso 1 1 calc R
C4TC C -0.2165(3) 0.1730(4) -0.0579(3) 0.0630(17) Uani 1 1 d .
H4TE H -0.2316 0.1433 -0.0966 0.076 Uiso 1 1 calc R
H4TF H -0.2360 0.2311 -0.0646 0.076 Uiso 1 1 calc R
O1TD O 0.5067(6) 0.5368(6) 0.4411(4) 0.081(3) Uani 0.50 1 d P
C1TD C 0.4694(4) 0.5581(6) 0.4751(3) 0.090(3) Uani 1 1 d .
H1TG H 0.4241 0.5713 0.4466 0.108 Uiso 1 1 d R
H1TH H 0.4885 0.6108 0.4937 0.108 Uiso 1 1 d R
C2TD C 0.5442(5) 0.4890(5) 0.4792(3) 0.089(3) Uani 1 1 d .
H2TG H 0.5854 0.5212 0.5005 0.107 Uiso 1 1 d R
H2TH H 0.5594 0.4480 0.4567 0.107 Uiso 1 1 d 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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 Ca1 N1 73.14(10) . .
O1 Ca1 C18 90.43(11) . .
N1 Ca1 C18 65.74(11) . .
O1 Ca1 C1 78.50(11) . .
N1 Ca1 C1 65.83(11) . .
C18 Ca1 C1 131.47(12) . .
O1 Ca1 N6 144.09(10) . .
N1 Ca1 N6 138.28(10) . .
C18 Ca1 N6 90.38(11) . .
C1 Ca1 N6 125.26(11) . .
O1 Ca1 C47 81.30(11) . .
N1 Ca1 C47 151.26(11) . .
C18 Ca1 C47 102.21(12) . .
C1 Ca1 C47 121.99(12) . .
N6 Ca1 C47 63.48(11) . .
O1 Ca1 C30 152.55(11) . .
N1 Ca1 C30 80.32(11) . .
C18 Ca1 C30 84.92(12) . .
C1 Ca1 C30 84.42(12) . .
N6 Ca1 C30 63.15(11) . .
C47 Ca1 C30 126.13(12) . .
C59 O1 C62 108.8(3) . .
C59 O1 Ca1 119.3(2) . .
C62 O1 Ca1 129.9(2) . .
C13 N1 C17 117.5(3) . .
C13 N1 Ca1 120.8(2) . .
C17 N1 Ca1 120.7(2) . .
C1 N2 C2 112.0(3) . .
C1 N2 C13 123.8(3) . .
C2 N2 C13 124.2(3) . .
C1 N3 C3 112.2(3) . .
C1 N3 C4 124.4(3) . .
C3 N3 C4 123.2(3) . .
C18 N4 C19 111.9(3) . .
C18 N4 C17 123.0(3) . .
C19 N4 C17 125.0(3) . .
C18 N5 C20 112.2(3) . .
C18 N5 C21 125.0(3) . .
C20 N5 C21 122.5(3) . .
C42 N6 C46 116.4(3) . .
C42 N6 Ca1 122.5(2) . .
C46 N6 Ca1 119.9(2) . .
C30 N7 C31 112.2(3) . .
C30 N7 C42 123.1(3) . .
C31 N7 C42 124.3(3) . .
C30 N8 C32 112.5(3) . .
C30 N8 C33 125.0(3) . .
C32 N8 C33 121.5(3) . .
C47 N9 C48 112.3(3) . .
C47 N9 C46 123.6(3) . .
C48 N9 C46 123.7(3) . .
C47 N10 C49 112.2(3) . .
C47 N10 C50 126.2(3) . .
C49 N10 C50 121.1(3) . .
N3 C1 N2 102.8(3) . .
N3 C1 Ca1 143.8(3) . .
N2 C1 Ca1 113.4(2) . .
C3 C2 N2 105.7(3) . .
C3 C2 H2A 127.1 . .
N2 C2 H2A 127.1 . .
C2 C3 N3 107.4(4) . .
C2 C3 H3A 126.3 . .
N3 C3 H3A 126.3 . .
C5 C4 C9 121.3(4) . .
C5 C4 N3 120.9(3) . .
C9 C4 N3 117.7(3) . .
C6 C5 C4 118.1(4) . .
C6 C5 C10 119.2(4) . .
C4 C5 C10 122.7(4) . .
C7 C6 C5 122.2(4) . .
C7 C6 H6A 118.9 . .
C5 C6 H6A 118.9 . .
C6 C7 C8 118.1(4) . .
C6 C7 C11 120.7(4) . .
C8 C7 C11 121.2(4) . .
C7 C8 C9 122.4(4) . .
C7 C8 H8A 118.8 . .
C9 C8 H8A 118.8 . .
C8 C9 C4 117.9(4) . .
C8 C9 C12 119.8(4) . .
C4 C9 C12 122.3(4) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 C14 123.4(4) . .
N1 C13 N2 115.1(3) . .
C14 C13 N2 121.5(3) . .
C15 C14 C13 117.7(4) . .
C15 C14 H14A 121.2 . .
C13 C14 H14A 121.2 . .
C14 C15 C16 120.5(4) . .
C14 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
C17 C16 C15 117.0(4) . .
C17 C16 H16A 121.5 . .
C15 C16 H16A 121.5 . .
N1 C17 C16 124.0(3) . .
N1 C17 N4 115.2(3) . .
C16 C17 N4 120.8(3) . .
N5 C18 N4 102.6(3) . .
N5 C18 Ca1 142.7(3) . .
N4 C18 Ca1 114.1(2) . .
C20 C19 N4 106.4(3) . .
C20 C19 H19A 126.8 . .
N4 C19 H19A 126.8 . .
C19 C20 N5 106.9(3) . .
C19 C20 H20A 126.6 . .
N5 C20 H20A 126.6 . .
C26 C21 C22 122.3(4) . .
C26 C21 N5 119.5(4) . .
C22 C21 N5 118.1(3) . .
C21 C22 C23 117.6(4) . .
C21 C22 C27 121.5(4) . .
C23 C22 C27 120.9(4) . .
C24 C23 C22 122.1(4) . .
C24 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C25 C24 C23 118.0(4) . .
C25 C24 C28 120.8(4) . .
C23 C24 C28 121.1(4) . .
C24 C25 C26 122.3(4) . .
C24 C25 H25A 118.8 . .
C26 C25 H25A 118.8 . .
C21 C26 C25 117.6(4) . .
C21 C26 C29 121.4(4) . .
C25 C26 C29 121.0(4) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N8 C30 N7 102.1(3) . .
N8 C30 Ca1 143.4(3) . .
N7 C30 Ca1 113.7(2) . .
C32 C31 N7 106.2(4) . .
C32 C31 H31A 126.9 . .
N7 C31 H31A 126.9 . .
C31 C32 N8 107.0(4) . .
C31 C32 H32A 126.5 . .
N8 C32 H32A 126.5 . .
C38 C33 C34 122.4(4) . .
C38 C33 N8 117.5(4) . .
C34 C33 N8 120.0(4) . .
C33 C34 C35 117.6(4) . .
C33 C34 C39 121.8(4) . .
C35 C34 C39 120.6(4) . .
C36 C35 C34 121.4(4) . .
C36 C35 H35A 119.3 . .
C34 C35 H35A 119.3 . .
C37 C36 C35 119.2(4) . .
C37 C36 C40 119.7(4) . .
C35 C36 C40 121.1(4) . .
C36 C37 C38 121.5(4) . .
C36 C37 H37A 119.2 . .
C38 C37 H37A 119.2 . .
C33 C38 C37 117.8(4) . .
C33 C38 C41 121.8(4) . .
C37 C38 C41 120.4(4) . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 H40A 109.5 . .
C36 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C36 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N6 C42 C43 124.1(4) . .
N6 C42 N7 115.5(3) . .
C43 C42 N7 120.5(3) . .
C44 C43 C42 117.5(4) . .
C44 C43 H43A 121.3 . .
C42 C43 H43A 121.3 . .
C45 C44 C43 120.5(4) . .
C45 C44 H44A 119.7 . .
C43 C44 H44A 119.7 . .
C44 C45 C46 117.6(4) . .
C44 C45 H45A 121.2 . .
C46 C45 H45A 121.2 . .
N6 C46 C45 123.9(4) . .
N6 C46 N9 115.2(3) . .
C45 C46 N9 120.9(4) . .
N10 C47 N9 102.2(3) . .
N10 C47 Ca1 142.4(3) . .
N9 C47 Ca1 113.6(2) . .
C49 C48 N9 105.9(4) . .
C49 C48 H48A 127.1 . .
N9 C48 H48A 127.1 . .
C48 C49 N10 107.4(4) . .
C48 C49 H49A 126.3 . .
N10 C49 H49A 126.3 . .
C51 C50 C55 121.9(4) . .
C51 C50 N10 119.5(4) . .
C55 C50 N10 118.4(4) . .
C50 C51 C52 118.2(4) . .
C50 C51 C56 122.1(4) . .
C52 C51 C56 119.7(4) . .
C53 C52 C51 121.7(4) . .
C53 C52 H52A 119.1 . .
C51 C52 H52A 119.1 . .
C52 C53 C54 118.5(4) . .
C52 C53 C57 121.0(4) . .
C54 C53 C57 120.5(4) . .
C55 C54 C53 121.9(4) . .
C55 C54 H54A 119.1 . .
C53 C54 H54A 119.1 . .
C54 C55 C50 117.8(4) . .
C54 C55 C58 119.7(4) . .
C50 C55 C58 122.5(4) . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C57 H57A 109.5 . .
C53 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C53 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O1 C59 C60 106.6(4) . .
O1 C59 H59A 110.4 . .
C60 C59 H59A 110.4 . .
O1 C59 H59B 110.4 . .
C60 C59 H59B 110.4 . .
H59A C59 H59B 108.6 . .
C59 C60 C61 101.7(4) . .
C59 C60 H60A 111.4 . .
C61 C60 H60A 111.4 . .
C59 C60 H60B 111.4 . .
C61 C60 H60B 111.4 . .
H60A C60 H60B 109.3 . .
C62 C61 C60 104.1(4) . .
C62 C61 H61A 110.9 . .
C60 C61 H61A 110.9 . .
C62 C61 H61B 110.9 . .
C60 C61 H61B 110.9 . .
H61A C61 H61B 109.0 . .
O1 C62 C61 106.9(4) . .
O1 C62 H62A 110.3 . .
C61 C62 H62A 110.3 . .
O1 C62 H62B 110.3 . .
C61 C62 H62B 110.3 . .
H62A C62 H62B 108.6 . .
C1TA O1TA C4TA 107.8(3) . .
O1TA C1TA C2TA 107.9(4) . .
O1TA C1TA H1TA 110.1 . .
C2TA C1TA H1TA 110.1 . .
O1TA C1TA H1TB 110.1 . .
C2TA C1TA H1TB 110.1 . .
H1TA C1TA H1TB 108.4 . .
C3TA C2TA C1TA 103.6(4) . .
C3TA C2TA H2TA 111.0 . .
C1TA C2TA H2TA 111.0 . .
C3TA C2TA H2TB 111.0 . .
C1TA C2TA H2TB 111.0 . .
H2TA C2TA H2TB 109.0 . .
C4TA C3TA C2TA 101.7(4) . .
C4TA C3TA H3TA 111.4 . .
C2TA C3TA H3TA 111.4 . .
C4TA C3TA H3TB 111.4 . .
C2TA C3TA H3TB 111.4 . .
H3TA C3TA H3TB 109.3 . .
O1TA C4TA C3TA 106.0(4) . .
O1TA C4TA H4TA 110.5 . .
C3TA C4TA H4TA 110.5 . .
O1TA C4TA H4TB 110.5 . .
C3TA C4TA H4TB 110.5 . .
H4TA C4TA H4TB 108.7 . .
C1TB O1TB C4TB 108.7(4) . .
O1TB C1TB C2TB 107.0(4) . .
O1TB C1TB H1TC 110.3 . .
C2TB C1TB H1TC 110.3 . .
O1TB C1TB H1TD 110.3 . .
C2TB C1TB H1TD 110.3 . .
H1TC C1TB H1TD 108.6 . .
C3TB C2TB C1TB 100.8(4) . .
C3TB C2TB H2TC 111.6 . .
C1TB C2TB H2TC 111.6 . .
C3TB C2TB H2TD 111.6 . .
C1TB C2TB H2TD 111.6 . .
H2TC C2TB H2TD 109.4 . .
C4TB C3TB C2TB 102.0(4) . .
C4TB C3TB H3TC 111.4 . .
C2TB C3TB H3TC 111.4 . .
C4TB C3TB H3TD 111.4 . .
C2TB C3TB H3TD 111.4 . .
H3TC C3TB H3TD 109.2 . .
O1TB C4TB C3TB 106.7(4) . .
O1TB C4TB H4TC 110.4 . .
C3TB C4TB H4TC 110.4 . .
O1TB C4TB H4TD 110.4 . .
C3TB C4TB H4TD 110.4 . .
H4TC C4TB H4TD 108.6 . .
C1TC O1TC C4TC 107.8(5) . .
O1TC C1TC C2TC 108.6(5) . .
O1TC C1TC H1TE 110.0 . .
C2TC C1TC H1TE 110.0 . .
O1TC C1TC H1TF 110.0 . .
C2TC C1TC H1TF 110.0 . .
H1TE C1TC H1TF 108.4 . .
C3TC C2TC C1TC 97.7(5) . .
C3TC C2TC H2TE 112.2 . .
C1TC C2TC H2TE 112.2 . .
C3TC C2TC H2TF 112.2 . .
C1TC C2TC H2TF 112.2 . .
H2TE C2TC H2TF 109.8 . .
C4TC C3TC C2TC 102.1(5) . .
C4TC C3TC H3TE 111.3 . .
C2TC C3TC H3TE 111.3 . .
C4TC C3TC H3TF 111.3 . .
C2TC C3TC H3TF 111.3 . .
H3TE C3TC H3TF 109.2 . .
O1TC C4TC C3TC 110.7(6) . .
O1TC C4TC H4TE 109.5 . .
C3TC C4TC H4TE 109.5 . .
O1TC C4TC H4TF 109.5 . .
C3TC C4TC H4TF 109.5 . .
H4TE C4TC H4TF 108.1 . .
C2TD O1TD C1TD 92.1(8) . .
O1TD C1TD C2TD 129.8(9) . 3_666
O1TD C1TD H1TG 103.1 . .
C2TD C1TD H1TG 105.3 3_666 .
O1TD C1TD H1TH 106.3 . .
C2TD C1TD H1TH 104.3 3_666 .
H1TG C1TD H1TH 106.1 . .
O1TD C2TD C1TD 131.0(10) . 3_666
O1TD C2TD H2TG 105.8 . .
C1TD C2TD H2TG 103.3 3_666 .
O1TD C2TD H2TH 103.5 . .
C1TD C2TD H2TH 105.5 3_666 .
H2TG C2TD H2TH 105.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.506(3) .
Ca1 N1 2.524(3) .
Ca1 C18 2.565(4) .
Ca1 C1 2.577(4) .
Ca1 N6 2.607(3) .
Ca1 C47 2.631(4) .
Ca1 C30 2.701(4) .
O1 C59 1.440(5) .
O1 C62 1.448(5) .
N1 C13 1.338(5) .
N1 C17 1.339(5) .
N2 C1 1.378(5) .
N2 C2 1.407(5) .
N2 C13 1.427(5) .
N3 C1 1.354(5) .
N3 C3 1.399(5) .
N3 C4 1.450(5) .
N4 C18 1.383(5) .
N4 C19 1.389(5) .
N4 C17 1.426(5) .
N5 C18 1.352(5) .
N5 C20 1.397(5) .
N5 C21 1.449(5) .
N6 C42 1.342(5) .
N6 C46 1.349(5) .
N7 C30 1.382(5) .
N7 C31 1.397(5) .
N7 C42 1.425(5) .
N8 C30 1.357(5) .
N8 C32 1.399(5) .
N8 C33 1.452(5) .
N9 C47 1.376(5) .
N9 C48 1.395(5) .
N9 C46 1.419(5) .
N10 C47 1.360(5) .
N10 C49 1.390(5) .
N10 C50 1.445(5) .
C2 C3 1.337(6) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C4 C5 1.401(5) .
C4 C9 1.401(5) .
C5 C6 1.398(6) .
C5 C10 1.505(6) .
C6 C7 1.385(6) .
C6 H6A 0.9500 .
C7 C8 1.389(6) .
C7 C11 1.506(6) .
C8 C9 1.396(6) .
C8 H8A 0.9500 .
C9 C12 1.505(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.388(5) .
C14 C15 1.384(6) .
C14 H14A 0.9500 .
C15 C16 1.388(6) .
C15 H15A 0.9500 .
C16 C17 1.387(5) .
C16 H16A 0.9500 .
C19 C20 1.338(6) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C26 1.392(6) .
C21 C22 1.396(6) .
C22 C23 1.397(6) .
C22 C27 1.500(6) .
C23 C24 1.391(6) .
C23 H23A 0.9500 .
C24 C25 1.388(6) .
C24 C28 1.507(6) .
C25 C26 1.396(6) .
C25 H25A 0.9500 .
C26 C29 1.500(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C32 1.332(6) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C38 1.395(6) .
C33 C34 1.397(6) .
C34 C35 1.402(6) .
C34 C39 1.507(6) .
C35 C36 1.390(6) .
C35 H35A 0.9500 .
C36 C37 1.387(6) .
C36 C40 1.510(6) .
C37 C38 1.398(6) .
C37 H37A 0.9500 .
C38 C41 1.514(6) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.386(5) .
C43 C44 1.379(6) .
C43 H43A 0.9500 .
C44 C45 1.378(6) .
C44 H44A 0.9500 .
C45 C46 1.382(5) .
C45 H45A 0.9500 .
C48 C49 1.332(6) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
C50 C51 1.385(6) .
C50 C55 1.401(6) .
C51 C52 1.396(6) .
C51 C56 1.525(6) .
C52 C53 1.382(6) .
C52 H52A 0.9500 .
C53 C54 1.393(6) .
C53 C57 1.516(6) .
C54 C55 1.388(6) .
C54 H54A 0.9500 .
C55 C58 1.516(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.514(6) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.518(7) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.505(6) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
O1TA C1TA 1.421(5) .
O1TA C4TA 1.432(5) .
C1TA C2TA 1.515(7) .
C1TA H1TA 0.9900 .
C1TA H1TB 0.9900 .
C2TA C3TA 1.508(7) .
C2TA H2TA 0.9900 .
C2TA H2TB 0.9900 .
C3TA C4TA 1.501(6) .
C3TA H3TA 0.9900 .
C3TA H3TB 0.9900 .
C4TA H4TA 0.9900 .
C4TA H4TB 0.9900 .
O1TB C1TB 1.404(6) .
O1TB C4TB 1.430(6) .
C1TB C2TB 1.510(7) .
C1TB H1TC 0.9900 .
C1TB H1TD 0.9900 .
C2TB C3TB 1.505(7) .
C2TB H2TC 0.9900 .
C2TB H2TD 0.9900 .
C3TB C4TB 1.498(7) .
C3TB H3TC 0.9900 .
C3TB H3TD 0.9900 .
C4TB H4TC 0.9900 .
C4TB H4TD 0.9900 .
O1TC C1TC 1.369(7) .
O1TC C4TC 1.387(7) .
C1TC C2TC 1.561(10) .
C1TC H1TE 0.9900 .
C1TC H1TF 0.9900 .
C2TC C3TC 1.536(9) .
C2TC H2TE 0.9900 .
C2TC H2TF 0.9900 .
C3TC C4TC 1.492(9) .
C3TC H3TE 0.9900 .
C3TC H3TF 0.9900 .
C4TC H4TE 0.9900 .
C4TC H4TF 0.9900 .
O1TD C2TD 1.225(11) .
O1TD C1TD 1.336(12) .
C1TD C2TD 1.432(10) 3_666
C1TD H1TG 0.9600 .
C1TD H1TH 0.9601 .
C2TD C1TD 1.433(10) 3_666
C2TD H2TG 0.9599 .
C2TD H2TH 0.9599 .
