#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306777.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_4306777
loop_
_publ_author_name
'Andrew L. Johnson'
'Nathan Hollingsworth'
'Gabriele Kociok-Köhn'
'Kieran C. Molloy'
_publ_section_title
;
Organozinc Aminoalcoholates: Synthesis, Structure, and Materials Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12040
_journal_page_last               12048
_journal_paper_doi               10.1021/ic801591d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H63 N8 O4 Zn2, 2(C7 H18 N2 O)'
_chemical_formula_sum            'C42 H99 N12 O6 Zn2'
_chemical_formula_weight         999.07
_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                103.0200(10)
_cell_angle_beta                 90.1590(10)
_cell_angle_gamma                101.215(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7476(2)
_cell_length_b                   14.3518(3)
_cell_length_c                   21.6129(6)
_cell_measurement_reflns_used    19978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2886.13(12)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 
 Sheldrick, G.M., Institüt für Anorganische Chemie der Universität, 
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '185 1.6 degree images with ω 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         6.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                6766
_reflns_number_total             12526
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4306771
_cod_data_source_file            ic801591d_si_004_3.cif
_cod_data_source_block           h07kcm21
_cod_database_code               4306777
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73025(4) 0.39451(3) 0.251955(18) 0.03192(12) Uani 1 1 d . A .
Zn2 Zn 0.78804(4) 0.60804(3) 0.246990(18) 0.03184(12) Uani 1 1 d . . .
O1 O 0.7494(2) 0.26915(17) 0.19759(11) 0.0393(6) Uani 1 1 d . A .
O2 O 0.7378(2) 0.52571(16) 0.31156(10) 0.0342(5) Uani 1 1 d . A .
O3 O 0.8807(2) 0.73278(17) 0.30114(11) 0.0382(5) Uani 1 1 d . B .
O4 O 0.7230(2) 0.47627(16) 0.18763(10) 0.0347(5) Uani 1 1 d . . .
N1 N 0.5185(3) 0.3201(2) 0.26363(14) 0.0379(7) Uani 1 1 d . . .
N2 N 0.5114(3) 0.0270(2) 0.14688(16) 0.0504(8) Uani 1 1 d . . .
N3 N 0.8947(3) 0.3927(2) 0.32399(14) 0.0391(7) Uani 1 1 d . . .
N4 N 0.8123(3) 0.6247(2) 0.48494(14) 0.0458(8) Uani 1 1 d . . .
N5 N 0.6180(3) 0.6826(2) 0.23770(14) 0.0378(7) Uani 1 1 d . . .
N6 N 0.7682(3) 0.9657(2) 0.37085(17) 0.0492(8) Uani 1 1 d . . .
N7 N 0.9479(3) 0.6133(2) 0.17295(14) 0.0410(7) Uani 1 1 d . . .
N8 N 0.7445(3) 0.3685(2) 0.01585(14) 0.0468(8) Uani 1 1 d . . .
C1 C 0.4984(12) 0.2924(9) 0.3252(5) 0.057(3) Uani 0.50 1 d P A 1
H1A H 0.4016 0.2580 0.3266 0.085 Uiso 0.50 1 calc PR A 1
H1B H 0.5177 0.3513 0.3598 0.085 Uiso 0.50 1 calc PR A 1
H1C H 0.5626 0.2496 0.3302 0.085 Uiso 0.50 1 calc PR A 1
C2 C 0.4187(15) 0.3758(10) 0.2513(7) 0.056(3) Uani 0.50 1 d P A 1
H2A H 0.4387 0.3961 0.2114 0.084 Uiso 0.50 1 calc PR A 1
H2B H 0.4248 0.4336 0.2862 0.084 Uiso 0.50 1 calc PR A 1
H2C H 0.3242 0.3356 0.2479 0.084 Uiso 0.50 1 calc PR A 1
C3 C 0.5139(14) 0.2318(10) 0.2136(7) 0.062(4) Uani 0.50 1 d P A 1
H3 H 0.4244 0.1941 0.1977 0.074 Uiso 0.50 1 calc PR A 1
C1A C 0.4707(11) 0.3412(8) 0.3302(5) 0.044(2) Uani 0.50 1 d P A 2
H1D H 0.3767 0.3025 0.3317 0.066 Uiso 0.50 1 calc PR A 2
H1E H 0.4685 0.4108 0.3440 0.066 Uiso 0.50 1 calc PR A 2
H1F H 0.5356 0.3243 0.3586 0.066 Uiso 0.50 1 calc PR A 2
C2A C 0.4224(15) 0.3526(9) 0.2233(5) 0.042(3) Uani 0.50 1 d P A 2
H2D H 0.4547 0.3438 0.1799 0.062 Uiso 0.50 1 calc PR A 2
H2E H 0.4213 0.4217 0.2406 0.062 Uiso 0.50 1 calc PR A 2
H2F H 0.3277 0.3137 0.2228 0.062 Uiso 0.50 1 calc PR A 2
C3A C 0.5185(17) 0.2163(10) 0.2389(6) 0.054(4) Uani 0.50 1 d P A 2
H3A H 0.4585 0.1649 0.2525 0.065 Uiso 0.50 1 calc PR A 2
C4 C 0.6255(4) 0.2007(3) 0.1890(2) 0.0667(14) Uani 1 1 d . . .
C5 C 0.6326(5) 0.1044(3) 0.1545(3) 0.0830(18) Uani 1 1 d . A .
H5A H 0.7178 0.0916 0.1366 0.100 Uiso 1 1 calc R . .
C6 C 0.4512(7) 0.0090(8) 0.0830(3) 0.145(3) Uani 1 1 d . . .
H6A H 0.3617 -0.0375 0.0787 0.217 Uiso 1 1 calc R . .
H6B H 0.5155 -0.0180 0.0524 0.217 Uiso 1 1 calc R . .
H6C H 0.4355 0.0705 0.0744 0.217 Uiso 1 1 calc R . .
C7 C 0.5432(7) -0.0586(4) 0.1591(4) 0.112(2) Uani 1 1 d . . .
H7A H 0.6079 -0.0832 0.1279 0.168 Uiso 1 1 calc R . .
H7B H 0.4569 -0.1080 0.1560 0.168 Uiso 1 1 calc R . .
H7C H 0.5869 -0.0443 0.2020 0.168 Uiso 1 1 calc R . .
C8 C 1.0358(4) 0.4376(3) 0.3091(2) 0.0523(10) Uani 1 1 d . A .
H8A H 1.1022 0.4422 0.3443 0.078 Uiso 1 1 calc R . .
H8B H 1.0354 0.5032 0.3029 0.078 Uiso 1 1 calc R . .
H8C H 1.0639 0.3975 0.2701 0.078 Uiso 1 1 calc R . .
C9 C 0.8956(5) 0.2944(3) 0.3321(2) 0.0595(11) Uani 1 1 d . A .
H9A H 0.9178 0.2538 0.2920 0.089 Uiso 1 1 calc R . .
H9B H 0.8032 0.2656 0.3446 0.089 Uiso 1 1 calc R . .
H9C H 0.9664 0.2978 0.3653 0.089 Uiso 1 1 calc R . .
C10 C 0.8507(4) 0.4532(3) 0.38245(17) 0.0401(8) Uani 1 1 d . A .
H10A H 0.9272 0.4704 0.4157 0.048 Uiso 1 1 calc R . .
H10B H 0.7679 0.4152 0.3982 0.048 Uiso 1 1 calc R . .
C11 C 0.8146(3) 0.5467(3) 0.37019(16) 0.0350(7) Uani 1 1 d . . .
H11 H 0.9034 0.5943 0.3684 0.042 Uiso 1 1 calc R A .
C12 C 0.7311(4) 0.5909(3) 0.42436(17) 0.0421(8) Uani 1 1 d . A .
H12A H 0.6980 0.6467 0.4137 0.051 Uiso 1 1 calc R . .
H12B H 0.6477 0.5416 0.4289 0.051 Uiso 1 1 calc R . .
C13 C 0.8988(5) 0.7205(4) 0.4901(2) 0.0717(13) Uani 1 1 d . . .
H13A H 0.9504 0.7214 0.4513 0.108 Uiso 1 1 calc R . .
H13B H 0.9651 0.7358 0.5268 0.108 Uiso 1 1 calc R . .
H13C H 0.8393 0.7693 0.4956 0.108 Uiso 1 1 calc R . .
C14 C 0.7218(5) 0.6252(4) 0.53877(19) 0.0634(12) Uani 1 1 d . . .
H14A H 0.7794 0.6464 0.5785 0.095 Uiso 1 1 calc R . .
H14B H 0.6669 0.5593 0.5358 0.095 Uiso 1 1 calc R . .
H14C H 0.6584 0.6703 0.5381 0.095 Uiso 1 1 calc R . .
C15 C 0.5793(7) 0.6855(5) 0.1731(2) 0.098(2) Uani 1 1 d . . .
H15A H 0.5011 0.7194 0.1740 0.146 Uiso 1 1 calc R . .
H15B H 0.5512 0.6187 0.1473 0.146 Uiso 1 1 calc R . .
H15C H 0.6596 0.7203 0.1547 0.146 Uiso 1 1 calc R . .
C16 C 0.4950(4) 0.6377(4) 0.2672(3) 0.0852(18) Uani 1 1 d . . .
H16A H 0.5230 0.6304 0.3092 0.128 Uiso 1 1 calc R . .
H16B H 0.4546 0.5734 0.2404 0.128 Uiso 1 1 calc R . .
H16C H 0.4253 0.6793 0.2719 0.128 Uiso 1 1 calc R . .
C17 C 0.6729(4) 0.7803(3) 0.2742(3) 0.0771(16) Uani 1 1 d . B .
H17A H 0.6980 0.8224 0.2438 0.092 Uiso 1 1 calc R . .
H17B H 0.5959 0.8035 0.2990 0.092 Uiso 1 1 calc R . .
C18 C 0.7893(4) 0.7964(3) 0.3167(3) 0.0799(17) Uani 1 1 d . . .
C19 C 0.8547(4) 0.8936(3) 0.3521(2) 0.0604(12) Uani 1 1 d . B .
H19 H 0.9524 0.9096 0.3629 0.072 Uiso 0.63(3) 1 calc PR B 1
H19A H 0.9524 0.9096 0.3629 0.072 Uiso 0.37(3) 1 calc PR B 2
C20 C 0.8347(11) 1.0648(8) 0.3739(10) 0.076(4) Uani 0.63(3) 1 d P B 1
H20A H 0.9164 1.0832 0.4038 0.114 Uiso 0.63(3) 1 calc PR B 1
H20B H 0.7685 1.1076 0.3884 0.114 Uiso 0.63(3) 1 calc PR B 1
H20C H 0.8647 1.0716 0.3316 0.114 Uiso 0.63(3) 1 calc PR B 1
C21 C 0.7198(10) 0.9552(11) 0.4340(5) 0.068(3) Uani 0.63(3) 1 d P B 1
H21A H 0.8007 0.9703 0.4642 0.101 Uiso 0.63(3) 1 calc PR B 1
H21B H 0.6698 0.8881 0.4311 0.101 Uiso 0.63(3) 1 calc PR B 1
H21C H 0.6569 1.0004 0.4487 0.101 Uiso 0.63(3) 1 calc PR B 1
C20A C 0.8328(19) 1.033(2) 0.330(2) 0.096(9) Uani 0.37(3) 1 d P B 2
H20D H 0.7719 1.0788 0.3272 0.144 Uiso 0.37(3) 1 calc PR B 2
H20E H 0.8442 0.9946 0.2875 0.144 Uiso 0.37(3) 1 calc PR B 2
H20F H 0.9246 1.0693 0.3491 0.144 Uiso 0.37(3) 1 calc PR B 2
C21A C 0.774(5) 1.014(3) 0.4400(11) 0.129(12) Uani 0.37(3) 1 d P B 2
H21D H 0.8654 1.0149 0.4593 0.194 Uiso 0.37(3) 1 calc PR B 2
H21E H 0.7001 0.9772 0.4610 0.194 Uiso 0.37(3) 1 calc PR B 2
H21F H 0.7596 1.0808 0.4451 0.194 Uiso 0.37(3) 1 calc PR B 2
C22 C 0.9969(5) 0.7131(3) 0.1637(2) 0.0633(12) Uani 1 1 d . . .
H22A H 1.0627 0.7114 0.1294 0.095 Uiso 1 1 calc R . .
H22B H 1.0439 0.7553 0.2031 0.095 Uiso 1 1 calc R . .
H22C H 0.9166 0.7388 0.1523 0.095 Uiso 1 1 calc R . .
C23 C 1.0690(4) 0.5744(3) 0.1883(2) 0.0520(10) Uani 1 1 d . . .
H23A H 1.0371 0.5081 0.1943 0.078 Uiso 1 1 calc R . .
H23B H 1.1179 0.6163 0.2274 0.078 Uiso 1 1 calc R . .
H23C H 1.1329 0.5728 0.1533 0.078 Uiso 1 1 calc R . .
C24 C 0.8707(4) 0.5502(3) 0.11548(17) 0.0427(8) Uani 1 1 d . . .
H24A H 0.9375 0.5345 0.0821 0.051 Uiso 1 1 calc R . .
H24B H 0.8057 0.5853 0.0994 0.051 Uiso 1 1 calc R . .
C25 C 0.7875(3) 0.4550(2) 0.12902(16) 0.0351(8) Uani 1 1 d . . .
H25 H 0.8538 0.4110 0.1322 0.042 Uiso 1 1 calc R . .
C26 C 0.6797(4) 0.4042(3) 0.07528(16) 0.0412(8) Uani 1 1 d . . .
H26A H 0.6180 0.3486 0.0875 0.049 Uiso 1 1 calc R . .
H26B H 0.6210 0.4503 0.0684 0.049 Uiso 1 1 calc R . .
C27 C 0.6563(4) 0.3626(4) -0.0394(2) 0.0685(13) Uani 1 1 d . . .
H27A H 0.7069 0.3447 -0.0780 0.103 Uiso 1 1 calc R . .
H27B H 0.6312 0.4261 -0.0373 0.103 Uiso 1 1 calc R . .
H27C H 0.5709 0.3131 -0.0404 0.103 Uiso 1 1 calc R . .
C28 C 0.7764(6) 0.2734(4) 0.0141(3) 0.0820(15) Uani 1 1 d . . .
H28A H 0.6890 0.2251 0.0111 0.123 Uiso 1 1 calc R . .
H28B H 0.8307 0.2761 0.0529 0.123 Uiso 1 1 calc R . .
H28C H 0.8310 0.2546 -0.0230 0.123 Uiso 1 1 calc R . .
O5 O 1.0067(3) 0.27196(19) 0.16259(14) 0.0538(7) Uani 1 1 d . . .
N9 N 1.1559(3) 0.2613(3) 0.03687(15) 0.0491(8) Uani 1 1 d . . .
N10 N 1.0836(3) 0.0220(3) 0.12671(18) 0.0564(9) Uani 1 1 d . . .
C29 C 1.1525(6) 0.3640(4) 0.0610(3) 0.0755(14) Uani 1 1 d . . .
H29A H 1.0762 0.3700 0.0901 0.113 Uiso 1 1 calc R . .
H29B H 1.1374 0.3934 0.0254 0.113 Uiso 1 1 calc R . .
H29C H 1.2418 0.3978 0.0837 0.113 Uiso 1 1 calc R . .
C30 C 1.2751(4) 0.2540(4) -0.0038(2) 0.0702(13) Uani 1 1 d . . .
H30A H 1.3623 0.2852 0.0214 0.105 Uiso 1 1 calc R . .
H30B H 1.2664 0.2869 -0.0384 0.105 Uiso 1 1 calc R . .
H30C H 1.2764 0.1851 -0.0218 0.105 Uiso 1 1 calc R . .
C31 C 1.1671(3) 0.2104(3) 0.08685(19) 0.0465(9) Uani 1 1 d . . .
H31A H 1.2416 0.2508 0.1183 0.056 Uiso 1 1 calc R . .
H31B H 1.1978 0.1487 0.0680 0.056 Uiso 1 1 calc R . .
C32 C 1.0353(3) 0.1864(3) 0.12184(18) 0.0413(8) Uani 1 1 d . . .
H32 H 0.9548 0.1567 0.0902 0.050 Uiso 1 1 calc R . .
C33 C 1.0525(4) 0.1144(3) 0.1620(2) 0.0508(10) Uani 1 1 d . . .
H33A H 1.1289 0.1459 0.1947 0.061 Uiso 1 1 calc R . .
H33B H 0.9652 0.1002 0.1845 0.061 Uiso 1 1 calc R . .
C34 C 0.9604(5) -0.0401(4) 0.0900(3) 0.0829(15) Uani 1 1 d . . .
H34A H 0.9838 -0.1019 0.0676 0.124 Uiso 1 1 calc R . .
H34B H 0.9293 -0.0070 0.0591 0.124 Uiso 1 1 calc R . .
H34C H 0.8851 -0.0530 0.1188 0.124 Uiso 1 1 calc R . .
C35 C 1.1345(5) -0.0301(4) 0.1693(3) 0.0838(17) Uani 1 1 d . . .
H35A H 1.2090 0.0142 0.1982 0.126 Uiso 1 1 calc R . .
H35B H 1.1716 -0.0850 0.1445 0.126 Uiso 1 1 calc R . .
H35C H 1.0574 -0.0547 0.1941 0.126 Uiso 1 1 calc R . .
O6 O 1.1342(3) 0.73087(18) 0.34180(13) 0.0494(7) Uani 1 1 d . . .
N11 N 1.3374(3) 0.9852(2) 0.36996(15) 0.0448(7) Uani 1 1 d . . .
N12 N 1.2927(3) 0.7552(3) 0.46891(16) 0.0514(8) Uani 1 1 d . . .
C36 C 1.2381(4) 1.0487(3) 0.3891(2) 0.0614(12) Uani 1 1 d . . .
H36A H 1.2882 1.1130 0.4126 0.092 Uiso 1 1 calc R . .
H36B H 1.1699 1.0202 0.4163 0.092 Uiso 1 1 calc R . .
H36C H 1.1891 1.0556 0.3512 0.092 Uiso 1 1 calc R . .
C37 C 1.4414(4) 1.0277(3) 0.3316(2) 0.0557(11) Uani 1 1 d . . .
H37A H 1.3968 1.0301 0.2915 0.084 Uiso 1 1 calc R . .
H37B H 1.5133 0.9880 0.3228 0.084 Uiso 1 1 calc R . .
H37C H 1.4848 1.0941 0.3546 0.084 Uiso 1 1 calc R . .
C38 C 1.2671(4) 0.8877(3) 0.33638(18) 0.0453(9) Uani 1 1 d . . .
H38A H 1.3338 0.8574 0.3079 0.054 Uiso 1 1 calc R . .
H38B H 1.1884 0.8934 0.3093 0.054 Uiso 1 1 calc R . .
C39 C 1.2108(3) 0.8206(3) 0.37944(18) 0.0400(8) Uani 1 1 d . . .
H39 H 1.1470 0.8521 0.4098 0.048 Uiso 1 1 calc R . .
C40 C 1.3301(3) 0.8012(3) 0.41652(18) 0.0436(9) Uani 1 1 d . . .
H40A H 1.3820 0.7595 0.3865 0.052 Uiso 1 1 calc R . .
H40B H 1.3951 0.8642 0.4335 0.052 Uiso 1 1 calc R . .
C41 C 1.4141(5) 0.7717(4) 0.5121(2) 0.0768(14) Uani 1 1 d . . .
H41A H 1.4846 0.7374 0.4907 0.115 Uiso 1 1 calc R . .
H41B H 1.3858 0.7469 0.5498 0.115 Uiso 1 1 calc R . .
H41C H 1.4537 0.8417 0.5249 0.115 Uiso 1 1 calc R . .
C42 C 1.2386(5) 0.6502(4) 0.4466(3) 0.0784(15) Uani 1 1 d . . .
H42A H 1.1555 0.6393 0.4182 0.118 Uiso 1 1 calc R . .
H42B H 1.2134 0.6215 0.4831 0.118 Uiso 1 1 calc R . .
H42C H 1.3106 0.6195 0.4234 0.118 Uiso 1 1 calc R . .
H5 H 0.916(6) 0.259(4) 0.168(3) 0.106(19) Uiso 1 1 d . . .
H6 H 1.048(5) 0.743(4) 0.329(2) 0.082(15) Uiso 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O2 172.29(9) . . ?
O1 Zn1 O4 101.83(10) . . ?
O2 Zn1 O4 80.50(9) . . ?
O1 Zn1 N1 85.05(10) . . ?
O2 Zn1 N1 101.25(10) . . ?
O4 Zn1 N1 108.72(10) . . ?
O1 Zn1 N3 93.83(10) . . ?
O2 Zn1 N3 79.41(10) . . ?
O4 Zn1 N3 133.02(9) . . ?
N1 Zn1 N3 116.63(11) . . ?
O1 Zn1 Zn2 138.22(7) . . ?
O2 Zn1 Zn2 41.51(6) . . ?
O4 Zn1 Zn2 41.21(6) . . ?
N1 Zn1 Zn2 120.17(8) . . ?
N3 Zn1 Zn2 101.66(7) . . ?
O3 Zn2 O4 170.99(9) . . ?
O3 Zn2 O2 101.66(10) . . ?
O4 Zn2 O2 80.38(9) . . ?
O3 Zn2 N5 84.90(10) . . ?
O4 Zn2 N5 102.87(10) . . ?
O2 Zn2 N5 108.48(10) . . ?
O3 Zn2 N7 93.42(10) . . ?
O4 Zn2 N7 79.18(9) . . ?
O2 Zn2 N7 134.46(10) . . ?
N5 Zn2 N7 115.55(11) . . ?
O3 Zn2 Zn1 137.55(7) . . ?
O4 Zn2 Zn1 41.34(6) . . ?
O2 Zn2 Zn1 41.25(6) . . ?
N5 Zn2 Zn1 121.08(7) . . ?
N7 Zn2 Zn1 102.36(8) . . ?
C4 O1 Zn1 112.5(2) . . ?
C11 O2 Zn1 118.29(19) . . ?
C11 O2 Zn2 121.35(19) . . ?
Zn1 O2 Zn2 97.24(9) . . ?
C18 O3 Zn2 111.7(2) . . ?
C25 O4 Zn2 118.73(18) . . ?
C25 O4 Zn1 120.60(19) . . ?
Zn2 O4 Zn1 97.45(10) . . ?
C2 N1 C3 112.4(8) . . ?
C2 N1 C3A 129.1(9) . . ?
C2 N1 C1 111.8(8) . . ?
C3 N1 C1 108.8(8) . . ?
C3A N1 C1 84.1(7) . . ?
C3 N1 C2A 89.2(8) . . ?
C3A N1 C2A 109.8(8) . . ?
C1 N1 C2A 130.8(7) . . ?
C2 N1 C1A 84.5(7) . . ?
C3 N1 C1A 135.0(6) . . ?
C3A N1 C1A 112.4(6) . . ?
C2A N1 C1A 107.5(6) . . ?
C2 N1 Zn1 110.6(6) . . ?
C3 N1 Zn1 98.3(5) . . ?
C3A N1 Zn1 104.7(6) . . ?
C1 N1 Zn1 114.2(5) . . ?
C2A N1 Zn1 107.5(6) . . ?
C1A N1 Zn1 114.8(5) . . ?
C7 N2 C5 112.2(4) . . ?
C7 N2 C6 110.8(6) . . ?
C5 N2 C6 108.5(5) . . ?
C9 N3 C8 109.2(3) . . ?
C9 N3 C10 110.5(3) . . ?
C8 N3 C10 109.9(3) . . ?
C9 N3 Zn1 112.6(2) . . ?
C8 N3 Zn1 112.5(2) . . ?
C10 N3 Zn1 101.90(19) . . ?
C13 N4 C12 111.2(3) . . ?
C13 N4 C14 110.3(3) . . ?
C12 N4 C14 111.5(3) . . ?
C17 N5 C15 109.7(4) . . ?
C17 N5 C16 110.3(4) . . ?
C15 N5 C16 109.6(4) . . ?
C17 N5 Zn2 102.4(2) . . ?
C15 N5 Zn2 115.7(2) . . ?
C16 N5 Zn2 108.9(2) . . ?
C20 N6 C19 116.0(5) . . ?
C20 N6 C21 109.9(7) . . ?
C19 N6 C21 105.3(6) . . ?
C20 N6 C21A 75.9(15) . . ?
C19 N6 C21A 116.5(10) . . ?
C19 N6 C20A 96.8(12) . . ?
C21 N6 C20A 147.5(14) . . ?
C21A N6 C20A 113.7(15) . . ?
C23 N7 C24 110.4(3) . . ?
C23 N7 C22 109.2(3) . . ?
C24 N7 C22 110.3(3) . . ?
C23 N7 Zn2 111.7(2) . . ?
C24 N7 Zn2 102.81(18) . . ?
C22 N7 Zn2 112.3(2) . . ?
C27 N8 C28 109.4(4) . . ?
C27 N8 C26 112.0(3) . . ?
C28 N8 C26 110.5(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
C4 C3 N1 124.6(10) . . ?
C4 C3 H3 117.7 . . ?
N1 C3 H3 117.7 . . ?
N1 C1A H1D 109.5 . . ?
N1 C1A H1E 109.5 . . ?
H1D C1A H1E 109.5 . . ?
N1 C1A H1F 109.5 . . ?
H1D C1A H1F 109.5 . . ?
H1E C1A H1F 109.5 . . ?
N1 C2A H2D 109.5 . . ?
N1 C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
N1 C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
N1 C3A C4 111.8(7) . . ?
N1 C3A H3A 124.1 . . ?
C4 C3A H3A 124.1 . . ?
C3 C4 O1 116.3(6) . . ?
C3 C4 C5 127.4(6) . . ?
O1 C4 C5 116.3(3) . . ?
O1 C4 C3A 116.8(7) . . ?
C5 C4 C3A 120.5(6) . . ?
C4 C5 N2 120.3(3) . . ?
C4 C5 H5A 119.9 . . ?
N2 C5 H5A 119.9 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 111.4(3) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O2 C11 C12 110.8(3) . . ?
O2 C11 C10 109.9(3) . . ?
C12 C11 C10 109.3(3) . . ?
O2 C11 H11 109.0 . . ?
C12 C11 H11 109.0 . . ?
C10 C11 H11 109.0 . . ?
N4 C12 C11 112.8(3) . . ?
N4 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N5 119.2(4) . . ?
C18 C17 H17A 107.5 . . ?
N5 C17 H17A 107.5 . . ?
C18 C17 H17B 107.5 . . ?
N5 C17 H17B 107.5 . . ?
H17A C17 H17B 107.0 . . ?
O3 C18 C17 116.0(4) . . ?
O3 C18 C19 114.4(3) . . ?
C17 C18 C19 122.0(4) . . ?
N6 C19 C18 118.7(3) . . ?
N6 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
N6 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
N6 C20A H20D 109.5 . . ?
N6 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
N6 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N6 C21A H21D 109.5 . . ?
N6 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
N6 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C25 111.3(3) . . ?
N7 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N7 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O4 C25 C26 111.1(2) . . ?
O4 C25 C24 109.4(3) . . ?
C26 C25 C24 110.2(3) . . ?
O4 C25 H25 108.7 . . ?
C26 C25 H25 108.7 . . ?
C24 C25 H25 108.7 . . ?
N8 C26 C25 112.3(3) . . ?
N8 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
N8 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 O5 H5 105(4) . . ?
C31 N9 C29 113.1(4) . . ?
C31 N9 C30 109.3(3) . . ?
C29 N9 C30 108.6(3) . . ?
C35 N10 C34 109.1(4) . . ?
C35 N10 C33 110.9(4) . . ?
C34 N10 C33 111.3(3) . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 C32 116.1(3) . . ?
N9 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N9 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
O5 C32 C31 110.5(3) . . ?
O5 C32 C33 108.4(3) . . ?
C31 C32 C33 110.2(3) . . ?
O5 C32 H32 109.2 . . ?
C31 C32 H32 109.2 . . ?
C33 C32 H32 109.2 . . ?
N10 C33 C32 115.1(3) . . ?
N10 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
N10 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N10 C34 H34A 109.5 . . ?
N10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 H35A 109.5 . . ?
N10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 O6 H6 107(3) . . ?
C37 N11 C36 110.2(3) . . ?
C37 N11 C38 111.0(3) . . ?
C36 N11 C38 111.5(3) . . ?
C40 N12 C41 109.8(3) . . ?
C40 N12 C42 111.6(3) . . ?
C41 N12 C42 109.6(4) . . ?
N11 C36 H36A 109.5 . . ?
N11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N11 C37 H37A 109.5 . . ?
N11 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N11 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C38 C39 114.3(3) . . ?
N11 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N11 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O6 C39 C40 109.7(3) . . ?
O6 C39 C38 109.2(3) . . ?
C40 C39 C38 110.2(3) . . ?
O6 C39 H39 109.2 . . ?
C40 C39 H39 109.2 . . ?
C38 C39 H39 109.2 . . ?
N12 C40 C39 116.7(3) . . ?
N12 C40 H40A 108.1 . . ?
C39 C40 H40A 108.1 . . ?
N12 C40 H40B 108.1 . . ?
C39 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
N12 C41 H41A 109.5 . . ?
N12 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N12 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12 C42 H42A 109.5 . . ?
N12 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N12 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Zn1 O1 1.957(2) . ?
Zn1 O2 2.016(2) . ?
Zn1 O4 2.020(2) . ?
Zn1 N1 2.175(3) . ?
Zn1 N3 2.240(3) . ?
Zn1 Zn2 3.0327(5) . ?
Zn2 O3 1.952(2) . ?
Zn2 O4 2.015(2) . ?
Zn2 O2 2.026(2) . ?
Zn2 N5 2.172(3) . ?
Zn2 N7 2.240(3) . ?
O1 C4 1.383(4) . ?
O2 C11 1.412(4) . ?
O3 C18 1.386(5) . ?
O4 C25 1.413(4) . ?
N1 C2 1.432(15) . ?
N1 C3 1.461(15) . ?
N1 C3A 1.466(15) . ?
N1 C1 1.476(11) . ?
N1 C2A 1.484(15) . ?
N1 C1A 1.497(10) . ?
N2 C7 1.403(6) . ?
N2 C5 1.437(5) . ?
N2 C6 1.447(7) . ?
N3 C9 1.463(5) . ?
N3 C8 1.470(4) . ?
N3 C10 1.479(4) . ?
N4 C13 1.447(5) . ?
N4 C12 1.461(4) . ?
N4 C14 1.461(5) . ?
N5 C17 1.443(5) . ?
N5 C15 1.456(5) . ?
N5 C16 1.465(5) . ?
N6 C20 1.431(10) . ?
N6 C19 1.449(5) . ?
N6 C21 1.476(10) . ?
N6 C21A 1.49(2) . ?
N6 C20A 1.50(2) . ?
N7 C23 1.467(5) . ?
N7 C24 1.467(5) . ?
N7 C22 1.477(5) . ?
N8 C27 1.447(5) . ?
N8 C28 1.451(6) . ?
N8 C26 1.465(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.324(14) . ?
C3 H3 0.9500 . ?
C1A H1D 0.9800 . ?
C1A H1E 0.9800 . ?
C1A H1F 0.9800 . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3A C4 1.514(12) . ?
C3A H3A 0.9500 . ?
C4 C5 1.429(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.529(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.407(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.452(6) . ?
C19 H19 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.536(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 C32 1.418(4) . ?
O5 H5 0.88(6) . ?
N9 C31 1.448(5) . ?
N9 C29 1.456(6) . ?
N9 C30 1.466(5) . ?
N10 C35 1.452(6) . ?
N10 C34 1.458(6) . ?
N10 C33 1.460(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.514(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O6 C39 1.424(4) . ?
O6 H6 0.94(5) . ?
N11 C37 1.441(5) . ?
N11 C36 1.453(5) . ?
N11 C38 1.457(5) . ?
N12 C40 1.448(5) . ?
N12 C41 1.454(5) . ?
N12 C42 1.464(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.515(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
