#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319208.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_4319208
loop_
_publ_author_name
'David A. Shultz'
'Scot H. Bodnar'
'R. Krishna Kumar'
'Hyoyoung Lee'
'Jeff W. Kampf'
_publ_section_title
;
 Molecular Structures of Carbonyl-Linked Bis(dioxolene) Complexes: Can a
 Carbonyl Group Act as an Effective Ferromagnetic Coupler?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              546
_journal_page_last               549
_journal_paper_doi               10.1021/ic000956a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C101 H120 B2 N12 O6 Zn2'
_chemical_formula_weight         1750.45
_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                96.6910(10)
_cell_angle_beta                 91.8560(10)
_cell_angle_gamma                109.0190(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6624(2)
_cell_length_b                   13.80920(10)
_cell_length_c                   26.62340(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      1.54
_cell_volume                     4703.15(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34864
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1854
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00034(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         14175
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+15.8468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                8221
_reflns_number_total             14175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000956a_2.cif
_cod_data_source_block           ncs81((TpCum,MeZn)21-H)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4703.15(8)
_cod_database_code               4319208
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 0.26148(7) 0.76144(6) 0.90387(3) 0.0312(2) Uani 1 1 d . . .
Zn2 Zn 0.28041(7) 0.02277(6) 0.60592(3) 0.0334(3) Uani 1 1 d . . .
O1 O 0.2894(4) 0.7544(4) 0.82030(18) 0.0317(13) Uani 1 1 d . . .
H1O H 0.296(4) 0.789(4) 0.798(2) 0.000(16) Uiso 1 1 d . . .
O2 O 0.2507(4) 0.6191(3) 0.88456(16) 0.0314(12) Uani 1 1 d . . .
O3 O 0.3166(4) 0.1559(4) 0.65080(17) 0.0404(13) Uani 1 1 d . . .
O4 O 0.1616(4) 0.0797(3) 0.57989(17) 0.0356(12) Uani 1 1 d . . .
O5 O 0.2453(4) 0.5452(4) 0.64559(18) 0.0448(14) Uani 1 1 d . . .
O6 O 0.6720(9) 0.1070(6) 0.2428(3) 0.118(3) Uani 1 1 d U . .
H6 H 0.6678 0.1271 0.2734 0.176 Uiso 1 1 calc R . .
N1 N 0.3895(5) 0.8920(4) 0.9182(2) 0.0348(15) Uani 1 1 d . . .
N2 N 0.3719(5) 0.9752(4) 0.9451(2) 0.0340(15) Uani 1 1 d . . .
N3 N 0.2347(5) 0.7819(4) 0.9839(2) 0.0326(15) Uani 1 1 d . . .
N4 N 0.2303(5) 0.8796(4) 0.9987(2) 0.0310(14) Uani 1 1 d . . .
N5 N 0.1583(5) 0.8374(4) 0.8886(2) 0.0288(14) Uani 1 1 d . . .
N6 N 0.1813(5) 0.9331(4) 0.9177(2) 0.0327(15) Uani 1 1 d . . .
N7 N 0.1736(5) -0.1177(4) 0.6134(2) 0.0316(14) Uani 1 1 d . . .
N8 N 0.1944(5) -0.1998(4) 0.5866(2) 0.0333(15) Uani 1 1 d . . .
N9 N 0.4044(5) -0.0347(4) 0.6323(2) 0.0346(15) Uani 1 1 d . . .
N10 N 0.3867(4) -0.1345(4) 0.6083(2) 0.0314(14) Uani 1 1 d . . .
N11 N 0.3175(4) -0.0129(4) 0.5343(2) 0.0293(14) Uani 1 1 d . . .
N12 N 0.3184(5) -0.1130(4) 0.5232(2) 0.0317(14) Uani 1 1 d . . .
C1 C 0.2712(5) 0.6527(5) 0.7994(3) 0.0289(17) Uani 1 1 d . . .
C2 C 0.2704(5) 0.6228(5) 0.7484(2) 0.0285(17) Uani 1 1 d . . .
H2 H 0.2833 0.6724 0.7254 0.048(3) Uiso 1 1 calc R . .
C3 C 0.2501(5) 0.5172(5) 0.7305(2) 0.0286(17) Uani 1 1 d . . .
C4 C 0.2321(5) 0.4480(5) 0.7668(2) 0.0310(17) Uani 1 1 d . . .
H4 H 0.2179 0.3768 0.7551 0.048(3) Uiso 1 1 calc R . .
C5 C 0.2338(6) 0.4774(5) 0.8187(2) 0.0307(17) Uani 1 1 d . . .
C6 C 0.2523(5) 0.5843(5) 0.8363(2) 0.0279(17) Uani 1 1 d . . .
C7 C 0.2171(7) 0.3974(5) 0.8558(3) 0.043(2) Uani 1 1 d . . .
C8 C 0.3162(7) 0.4268(6) 0.8919(3) 0.054(2) Uani 1 1 d . . .
H8A H 0.3304 0.4965 0.9100 0.095(4) Uiso 1 1 calc R . .
H8B H 0.3751 0.4250 0.8722 0.095(4) Uiso 1 1 calc R . .
H8C H 0.3061 0.3774 0.9165 0.095(4) Uiso 1 1 calc R . .
C9 C 0.1975(9) 0.2882(6) 0.8281(3) 0.076(3) Uani 1 1 d . . .
H9A H 0.2583 0.2867 0.8099 0.095(4) Uiso 1 1 calc R . .
H9B H 0.1366 0.2693 0.8039 0.095(4) Uiso 1 1 calc R . .
H9C H 0.1850 0.2389 0.8528 0.095(4) Uiso 1 1 calc R . .
C10 C 0.1230(7) 0.3950(6) 0.8862(3) 0.054(2) Uani 1 1 d . . .
H10A H 0.1134 0.3438 0.9098 0.095(4) Uiso 1 1 calc R . .
H10B H 0.0607 0.3762 0.8629 0.095(4) Uiso 1 1 calc R . .
H10C H 0.1347 0.4634 0.9053 0.095(4) Uiso 1 1 calc R . .
C11 C 0.2415(6) 0.4840(5) 0.6766(3) 0.0317(17) Uani 1 1 d . . .
C12 C 0.2220(5) 0.3727(5) 0.6543(2) 0.0294(17) Uani 1 1 d . . .
C13 C 0.2816(5) 0.3151(5) 0.6673(3) 0.0336(18) Uani 1 1 d . . .
H13 H 0.3364 0.3429 0.6933 0.048(3) Uiso 1 1 calc R . .
C14 C 0.2607(6) 0.2139(5) 0.6418(3) 0.0349(18) Uani 1 1 d . . .
C15 C 0.1753(6) 0.1723(5) 0.6023(3) 0.0329(18) Uani 1 1 d . . .
C16 C 0.1115(5) 0.2326(5) 0.5900(2) 0.0268(16) Uani 1 1 d . . .
C17 C 0.1402(5) 0.3311(5) 0.6151(2) 0.0326(18) Uani 1 1 d . . .
H17 H 0.1032 0.3746 0.6057 0.048(3) Uiso 1 1 calc R . .
C18 C 0.0193(6) 0.1880(5) 0.5507(3) 0.0334(18) Uani 1 1 d . . .
C19 C 0.0542(6) 0.1557(6) 0.4992(3) 0.043(2) Uani 1 1 d . . .
H19A H 0.1019 0.2167 0.4869 0.095(4) Uiso 1 1 calc R . .
H19B H -0.0065 0.1245 0.4749 0.095(4) Uiso 1 1 calc R . .
H19C H 0.0897 0.1053 0.5028 0.095(4) Uiso 1 1 calc R . .
C20 C -0.0586(6) 0.0927(6) 0.5696(3) 0.044(2) Uani 1 1 d . . .
H20A H -0.0254 0.0404 0.5729 0.095(4) Uiso 1 1 calc R . .
H20B H -0.1195 0.0637 0.5453 0.095(4) Uiso 1 1 calc R . .
H20C H -0.0803 0.1136 0.6027 0.095(4) Uiso 1 1 calc R . .
C21 C -0.0385(6) 0.2648(6) 0.5440(3) 0.044(2) Uani 1 1 d . . .
H21A H -0.0652 0.2826 0.5762 0.095(4) Uiso 1 1 calc R . .
H21B H -0.0964 0.2333 0.5181 0.095(4) Uiso 1 1 calc R . .
H21C H 0.0094 0.3276 0.5333 0.095(4) Uiso 1 1 calc R . .
C22 C 0.4582(6) 1.0597(5) 0.9468(3) 0.039(2) Uani 1 1 d . . .
C23 C 0.5324(6) 1.0308(6) 0.9217(3) 0.040(2) Uani 1 1 d . . .
H23 H 0.6008 1.0737 0.9171 0.048(3) Uiso 1 1 calc R . .
C24 C 0.4867(6) 0.9248(5) 0.9039(3) 0.0321(18) Uani 1 1 d . . .
C25 C 0.5307(6) 0.8563(5) 0.8724(3) 0.0349(18) Uani 1 1 d . . .
C26 C 0.6002(6) 0.8950(6) 0.8364(3) 0.0388(19) Uani 1 1 d . . .
H26 H 0.6244 0.9672 0.8345 0.048(3) Uiso 1 1 calc R . .
C27 C 0.6341(6) 0.8298(6) 0.8035(3) 0.046(2) Uani 1 1 d . . .
H27 H 0.6827 0.8586 0.7800 0.048(3) Uiso 1 1 calc R . .
C28 C 0.5991(6) 0.7228(6) 0.8035(3) 0.0387(19) Uani 1 1 d . . .
C29 C 0.5342(6) 0.6863(6) 0.8410(3) 0.042(2) Uani 1 1 d . . .
H29 H 0.5131 0.6146 0.8439 0.048(3) Uiso 1 1 calc R . .
C30 C 0.4988(6) 0.7495(6) 0.8743(3) 0.0369(19) Uani 1 1 d . . .
H30 H 0.4525 0.7205 0.8987 0.048(3) Uiso 1 1 calc R . .
C31 C 0.4652(7) 1.1639(6) 0.9738(3) 0.055(2) Uani 1 1 d . . .
H31A H 0.4141 1.1886 0.9576 0.095(4) Uiso 1 1 calc R . .
H31B H 0.5351 1.2128 0.9721 0.095(4) Uiso 1 1 calc R . .
H31C H 0.4510 1.1581 1.0094 0.095(4) Uiso 1 1 calc R . .
C32 C 0.6308(7) 0.6496(6) 0.7656(3) 0.052(2) Uani 1 1 d . . .
H32 H 0.6647 0.6093 0.7847 0.048(3) Uiso 1 1 calc R . .
C33 C 0.7044(9) 0.7021(8) 0.7279(4) 0.097(4) Uani 1 1 d . . .
H33A H 0.6744 0.7460 0.7107 0.095(4) Uiso 1 1 calc R . .
H33B H 0.7154 0.6495 0.7028 0.095(4) Uiso 1 1 calc R . .
H33C H 0.7710 0.7447 0.7459 0.095(4) Uiso 1 1 calc R . .
C34 C 0.5332(8) 0.5731(7) 0.7343(3) 0.070(3) Uani 1 1 d . . .
H34A H 0.4850 0.5347 0.7572 0.095(4) Uiso 1 1 calc R . .
H34B H 0.5536 0.5246 0.7105 0.095(4) Uiso 1 1 calc R . .
H34C H 0.4992 0.6115 0.7154 0.095(4) Uiso 1 1 calc R . .
C35 C 0.1912(6) 0.8848(5) 1.0443(3) 0.0317(18) Uani 1 1 d . . .
C36 C 0.1657(6) 0.7889(5) 1.0597(3) 0.0365(19) Uani 1 1 d . . .
H36 H 0.1341 0.7685 1.0898 0.048(3) Uiso 1 1 calc R . .
C37 C 0.1960(5) 0.7270(5) 1.0218(2) 0.0297(17) Uani 1 1 d . . .
C38 C 0.1877(6) 0.6182(5) 1.0235(2) 0.0308(17) Uani 1 1 d . . .
C39 C 0.2667(6) 0.5795(6) 1.0101(3) 0.0375(19) Uani 1 1 d . . .
H39 H 0.3259 0.6222 0.9960 0.048(3) Uiso 1 1 calc R . .
C40 C 0.2605(6) 0.4793(6) 1.0171(3) 0.0395(19) Uani 1 1 d . . .
H40 H 0.3163 0.4551 1.0087 0.048(3) Uiso 1 1 calc R . .
C41 C 0.1731(6) 0.4143(5) 1.0362(3) 0.0324(18) Uani 1 1 d . . .
C42 C 0.0943(6) 0.4516(6) 1.0483(3) 0.041(2) Uani 1 1 d . . .
H42 H 0.0338 0.4076 1.0610 0.048(3) Uiso 1 1 calc R . .
C43 C 0.1004(6) 0.5525(6) 1.0426(3) 0.0370(19) Uani 1 1 d . . .
H43 H 0.0450 0.5766 1.0519 0.048(3) Uiso 1 1 calc R . .
C44 C 0.1754(6) 0.9823(5) 1.0693(3) 0.042(2) Uani 1 1 d . . .
H44A H 0.2429 1.0366 1.0777 0.095(4) Uiso 1 1 calc R . .
H44B H 0.1399 0.9682 1.1004 0.095(4) Uiso 1 1 calc R . .
H44C H 0.1331 1.0053 1.0460 0.095(4) Uiso 1 1 calc R . .
C45 C 0.1686(7) 0.3046(6) 1.0441(3) 0.045(2) Uani 1 1 d . . .
H45 H 0.2140 0.2821 1.0200 0.048(3) Uiso 1 1 calc R . .
C46 C 0.2113(9) 0.3066(7) 1.0986(4) 0.084(3) Uani 1 1 d . . .
H46A H 0.2860 0.3446 1.1022 0.095(4) Uiso 1 1 calc R . .
H46B H 0.1990 0.2356 1.1056 0.095(4) Uiso 1 1 calc R . .
H46C H 0.1761 0.3407 1.1226 0.095(4) Uiso 1 1 calc R . .
C47 C 0.0596(6) 0.2266(6) 1.0350(3) 0.049(2) Uani 1 1 d . . .
H47A H 0.0151 0.2453 1.0598 0.095(4) Uiso 1 1 calc R . .
H47B H 0.0618 0.1576 1.0387 0.095(4) Uiso 1 1 calc R . .
H47C H 0.0315 0.2267 1.0007 0.095(4) Uiso 1 1 calc R . .
C48 C 0.1223(6) 0.9843(6) 0.8993(3) 0.0348(18) Uani 1 1 d . . .
C49 C 0.0604(6) 0.9216(6) 0.8580(3) 0.0379(19) Uani 1 1 d . . .
H49 H 0.0105 0.9368 0.8376 0.048(3) Uiso 1 1 calc R . .
C50 C 0.0864(6) 0.8313(5) 0.8526(3) 0.0315(17) Uani 1 1 d . . .
C51 C 0.0393(5) 0.7375(5) 0.8152(3) 0.0314(17) Uani 1 1 d . . .
C52 C 0.0304(6) 0.6393(6) 0.8269(3) 0.0388(19) Uani 1 1 d . . .
H52 H 0.0561 0.6322 0.8594 0.048(3) Uiso 1 1 calc R . .
C53 C -0.0149(6) 0.5526(6) 0.7923(3) 0.047(2) Uani 1 1 d . . .
H53 H -0.0181 0.4868 0.8009 0.048(3) Uiso 1 1 calc R . .
C54 C -0.0554(7) 0.5592(6) 0.7456(3) 0.056(2) Uani 1 1 d . . .
C55 C -0.0475(8) 0.6579(7) 0.7345(3) 0.068(3) Uani 1 1 d . . .
H55 H -0.0754 0.6643 0.7024 0.048(3) Uiso 1 1 calc R . .
C56 C -0.0008(7) 0.7469(6) 0.7685(3) 0.054(2) Uani 1 1 d . . .
C57 C 0.1264(7) 1.0893(6) 0.9231(3) 0.049(2) Uani 1 1 d . . .
H57A H 0.1099 1.0868 0.9586 0.095(4) Uiso 1 1 calc R . .
H57B H 0.0758 1.1113 0.9047 0.095(4) Uiso 1 1 calc R . .
H57C H 0.1963 1.1385 0.9216 0.095(4) Uiso 1 1 calc R . .
C58 C -0.1067(8) 0.4611(7) 0.7088(4) 0.068(3) Uani 1 1 d . . .
H58 H -0.1381 0.4049 0.7298 0.048(3) Uiso 1 1 calc R . .
C59 C -0.1909(9) 0.4639(8) 0.6740(4) 0.096(4) Uani 1 1 d . . .
H59A H -0.1614 0.5045 0.6469 0.095(4) Uiso 1 1 calc R . .
H59B H -0.2357 0.4959 0.6926 0.095(4) Uiso 1 1 calc R . .
H59C H -0.2319 0.3933 0.6591 0.095(4) Uiso 1 1 calc R . .
C60 C -0.0289(9) 0.4350(10) 0.6833(5) 0.124(5) Uani 1 1 d U . .
H60A H -0.0592 0.3671 0.6628 0.095(4) Uiso 1 1 calc R . .
H60B H 0.0245 0.4324 0.7081 0.095(4) Uiso 1 1 calc R . .
H60C H 0.0025 0.4870 0.6612 0.095(4) Uiso 1 1 calc R . .
C61 C 0.1101(6) -0.2857(5) 0.5849(3) 0.0333(18) Uani 1 1 d . . .
C62 C 0.0348(6) -0.2603(6) 0.6104(3) 0.043(2) Uani 1 1 d . . .
H62 H -0.0323 -0.3056 0.6155 0.048(3) Uiso 1 1 calc R . .
C63 C 0.0761(6) -0.1536(6) 0.6277(3) 0.0346(19) Uani 1 1 d . . .
C64 C 0.0257(6) -0.0888(6) 0.6568(3) 0.0370(19) Uani 1 1 d . . .
C65 C -0.0823(6) -0.1200(7) 0.6553(3) 0.051(2) Uani 1 1 d . . .
H65 H -0.1220 -0.1836 0.6357 0.048(3) Uiso 1 1 calc R . .
C66 C -0.1331(7) -0.0609(7) 0.6816(3) 0.057(2) Uani 1 1 d . . .
H66 H -0.2068 -0.0851 0.6796 0.048(3) Uiso 1 1 calc R . .
C67 C -0.0803(8) 0.0316(8) 0.7103(3) 0.054(2) Uani 1 1 d . . .
C68 C 0.0280(8) 0.0635(7) 0.7122(3) 0.063(3) Uani 1 1 d . . .
H68 H 0.0670 0.1274 0.7318 0.048(3) Uiso 1 1 calc R . .
C69 C 0.0806(7) 0.0048(6) 0.6864(3) 0.049(2) Uani 1 1 d . . .
H69 H 0.1543 0.0284 0.6889 0.048(3) Uiso 1 1 calc R . .
C70 C 0.1054(6) -0.3905(5) 0.5589(3) 0.045(2) Uani 1 1 d . . .
H70A H 0.1199 -0.3859 0.5233 0.095(4) Uiso 1 1 calc R . .
H70B H 0.0360 -0.4404 0.5608 0.095(4) Uiso 1 1 calc R . .
H70C H 0.1572 -0.4133 0.5759 0.095(4) Uiso 1 1 calc R . .
C71 C -0.1340(10) 0.0980(10) 0.7379(4) 0.089(4) Uani 1 1 d . . .
H71 H -0.2050 0.0454 0.7317 0.048(3) Uiso 1 1 calc R . .
C72 C -0.1553(17) 0.1658(12) 0.7138(6) 0.271(15) Uani 1 1 d U . .
H72A H -0.1010 0.2332 0.7228 0.095(4) Uiso 1 1 calc R . .
H72B H -0.2223 0.1711 0.7232 0.095(4) Uiso 1 1 calc R . .
H72C H -0.1587 0.1445 0.6772 0.095(4) Uiso 1 1 calc R . .
C73 C -0.1276(9) 0.0988(9) 0.7937(4) 0.096(4) Uani 1 1 d . . .
H73A H -0.0549 0.1288 0.8071 0.095(4) Uiso 1 1 calc R . .
H73B H -0.1562 0.0279 0.8016 0.095(4) Uiso 1 1 calc R . .
H73C H -0.1676 0.1403 0.8093 0.095(4) Uiso 1 1 calc R . .
C74 C 0.4525(6) -0.1768(5) 0.6293(3) 0.0339(18) Uani 1 1 d . . .
C75 C 0.5147(6) -0.1031(6) 0.6673(3) 0.0365(19) Uani 1 1 d . . .
H75 H 0.5681 -0.1101 0.6888 0.048(3) Uiso 1 1 calc R . .
C76 C 0.4830(6) -0.0163(5) 0.6676(3) 0.0308(17) Uani 1 1 d . . .
C77 C 0.5256(5) 0.0825(5) 0.7017(3) 0.0319(18) Uani 1 1 d . . .
C78 C 0.5328(6) 0.1772(6) 0.6872(3) 0.0385(19) Uani 1 1 d . . .
H78 H 0.5099 0.1810 0.6537 0.048(3) Uiso 1 1 calc R . .
C79 C 0.5735(6) 0.2669(6) 0.7214(3) 0.045(2) Uani 1 1 d . . .
H79 H 0.5773 0.3310 0.7105 0.048(3) Uiso 1 1 calc R . .
C80 C 0.6084(6) 0.2665(6) 0.7703(3) 0.042(2) Uani 1 1 d . . .
C81 C 0.6039(7) 0.1715(6) 0.7844(3) 0.051(2) Uani 1 1 d . . .
H81 H 0.6291 0.1684 0.8176 0.048(3) Uiso 1 1 calc R . .
C82 C 0.5630(6) 0.0809(6) 0.7505(3) 0.047(2) Uani 1 1 d . . .
H82 H 0.5607 0.0168 0.7611 0.048(3) Uiso 1 1 calc R . .
C83 C 0.4522(6) -0.2836(5) 0.6112(3) 0.044(2) Uani 1 1 d . . .
H83A H 0.3852 -0.3339 0.6167 0.095(4) Uiso 1 1 calc R . .
H83B H 0.5079 -0.2974 0.6302 0.095(4) Uiso 1 1 calc R . .
H83C H 0.4635 -0.2895 0.5750 0.095(4) Uiso 1 1 calc R . .
C84 C 0.6493(7) 0.3666(7) 0.8071(3) 0.055(2) Uani 1 1 d . . .
H84 H 0.6721 0.4244 0.7861 0.048(3) Uiso 1 1 calc R . .
C85 C 0.7413(7) 0.3739(7) 0.8411(3) 0.067(3) Uani 1 1 d . . .
H85A H 0.7701 0.4440 0.8595 0.095(4) Uiso 1 1 calc R . .
H85B H 0.7942 0.3585 0.8207 0.095(4) Uiso 1 1 calc R . .
H85C H 0.7201 0.3241 0.8653 0.095(4) Uiso 1 1 calc R . .
C86 C 0.5633(8) 0.3814(8) 0.8356(4) 0.095(4) Uani 1 1 d . . .
H86A H 0.5399 0.3272 0.8575 0.095(4) Uiso 1 1 calc R . .
H86B H 0.5056 0.3776 0.8118 0.095(4) Uiso 1 1 calc R . .
H86C H 0.5874 0.4492 0.8565 0.095(4) Uiso 1 1 calc R . .
C87 C 0.3410(5) -0.1305(5) 0.4742(3) 0.0304(17) Uani 1 1 d . . .
C88 C 0.3548(5) -0.0406(5) 0.4531(3) 0.0326(18) Uani 1 1 d . . .
H88 H 0.3715 -0.0292 0.4195 0.048(3) Uiso 1 1 calc R . .
C89 C 0.3391(5) 0.0308(5) 0.4915(3) 0.0315(18) Uani 1 1 d . . .
C90 C 0.3422(5) 0.1378(5) 0.4881(2) 0.0288(17) Uani 1 1 d . . .
C91 C 0.3109(6) 0.1619(6) 0.4424(3) 0.0382(19) Uani 1 1 d . . .
H91 H 0.2868 0.1095 0.4140 0.048(3) Uiso 1 1 calc R . .
C92 C 0.3147(6) 0.2628(6) 0.4378(3) 0.0387(19) Uani 1 1 d . . .
H92 H 0.2946 0.2780 0.4059 0.048(3) Uiso 1 1 calc R . .
C93 C 0.3469(6) 0.3414(6) 0.4783(3) 0.0394(19) Uani 1 1 d . . .
C94 C 0.3753(6) 0.3152(6) 0.5238(3) 0.041(2) Uani 1 1 d . . .
H94 H 0.3953 0.3668 0.5526 0.048(3) Uiso 1 1 calc R . .
C95 C 0.3757(6) 0.2163(5) 0.5290(3) 0.0372(19) Uani 1 1 d . . .
H95 H 0.3989 0.2022 0.5605 0.048(3) Uiso 1 1 calc R . .
C96 C 0.3461(7) -0.2324(6) 0.4507(3) 0.047(2) Uani 1 1 d . . .
H96A H 0.4002 -0.2492 0.4694 0.095(4) Uiso 1 1 calc R . .
H96B H 0.3627 -0.2285 0.4153 0.095(4) Uiso 1 1 calc R . .
H96C H 0.2790 -0.2863 0.4520 0.095(4) Uiso 1 1 calc R . .
C97 C 0.3489(7) 0.4509(6) 0.4739(3) 0.049(2) Uani 1 1 d . . .
H97 H 0.4050 0.4989 0.4989 0.048(3) Uiso 1 1 calc R . .
C98 C 0.3742(7) 0.4821(6) 0.4215(3) 0.060(3) Uani 1 1 d . . .
H98A H 0.4357 0.4654 0.4112 0.095(4) Uiso 1 1 calc R . .
H98B H 0.3879 0.5566 0.4226 0.095(4) Uiso 1 1 calc R . .
H98C H 0.3152 0.4443 0.3970 0.095(4) Uiso 1 1 calc R . .
C99 C 0.2466(8) 0.4632(7) 0.4889(4) 0.088(4) Uani 1 1 d . . .
H99A H 0.1906 0.4205 0.4638 0.095(4) Uiso 1 1 calc R . .
H99B H 0.2515 0.5359 0.4902 0.095(4) Uiso 1 1 calc R . .
H99C H 0.2318 0.4411 0.5223 0.095(4) Uiso 1 1 calc R . .
C100 C 0.7134(10) 0.0329(13) 0.2397(5) 0.126(6) Uani 1 1 d U . .
H10D H 0.6906 -0.0099 0.2673 0.048(3) Uiso 1 1 calc R . .
H10E H 0.7901 0.0634 0.2436 0.048(3) Uiso 1 1 calc R . .
C101 C 0.6803(9) -0.0321(10) 0.1898(5) 0.122(5) Uani 1 1 d U . .
H10F H 0.6059 -0.0461 0.1821 0.095(4) Uiso 1 1 calc R . .
H10G H 0.6935 -0.0975 0.1908 0.095(4) Uiso 1 1 calc R . .
H10H H 0.7195 0.0044 0.1635 0.095(4) Uiso 1 1 calc R . .
B1 B 0.2632(7) 0.9656(6) 0.9634(3) 0.036(2) Uani 1 1 d . . .
H1 H 0.2645 1.0332 0.9821 0.048(3) Uiso 1 1 calc R . .
B2 B 0.3017(7) -0.1838(6) 0.5648(3) 0.032(2) Uani 1 1 d . . .
H2A H 0.3059 -0.2523 0.5503 0.048(3) Uiso 1 1 calc 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'
B B 0.0013 0.0007 '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
O2 Zn1 N1 130.5(2) . . ?
O2 Zn1 N5 129.8(2) . . ?
N1 Zn1 N5 95.7(2) . . ?
O2 Zn1 N3 108.18(19) . . ?
N1 Zn1 N3 87.9(2) . . ?
N5 Zn1 N3 89.4(2) . . ?
O2 Zn1 O1 76.79(17) . . ?
N1 Zn1 O1 89.2(2) . . ?
N5 Zn1 O1 86.79(19) . . ?
N3 Zn1 O1 175.00(19) . . ?
O3 Zn2 N11 131.6(2) . . ?
O3 Zn2 N7 129.6(2) . . ?
N11 Zn2 N7 98.2(2) . . ?
O3 Zn2 O4 79.54(18) . . ?
N11 Zn2 O4 93.04(19) . . ?
N7 Zn2 O4 91.9(2) . . ?
O3 Zn2 N9 100.3(2) . . ?
N11 Zn2 N9 86.6(2) . . ?
N7 Zn2 N9 88.7(2) . . ?
O4 Zn2 N9 179.3(2) . . ?
C1 O1 Zn1 109.8(4) . . ?
C6 O2 Zn1 119.7(4) . . ?
C14 O3 Zn2 115.4(4) . . ?
C15 O4 Zn2 111.0(4) . . ?
C24 N1 N2 107.5(6) . . ?
C24 N1 Zn1 137.4(5) . . ?
N2 N1 Zn1 114.6(5) . . ?
C22 N2 N1 109.1(6) . . ?
C22 N2 B1 130.0(6) . . ?
N1 N2 B1 120.6(6) . . ?
C37 N3 N4 105.2(5) . . ?
C37 N3 Zn1 141.3(5) . . ?
N4 N3 Zn1 110.8(4) . . ?
C35 N4 N3 110.7(5) . . ?
C35 N4 B1 128.0(6) . . ?
N3 N4 B1 121.2(5) . . ?
C50 N5 N6 107.2(6) . . ?
C50 N5 Zn1 138.1(5) . . ?
N6 N5 Zn1 113.3(4) . . ?
C48 N6 N5 109.2(6) . . ?
C48 N6 B1 130.2(6) . . ?
N5 N6 B1 120.7(6) . . ?
C63 N7 N8 107.5(6) . . ?
C63 N7 Zn2 137.4(5) . . ?
N8 N7 Zn2 113.1(4) . . ?
C61 N8 N7 108.8(6) . . ?
C61 N8 B2 130.8(6) . . ?
N7 N8 B2 120.4(6) . . ?
C76 N9 N10 105.7(5) . . ?
C76 N9 Zn2 143.9(5) . . ?
N10 N9 Zn2 109.6(4) . . ?
C74 N10 N9 110.5(6) . . ?
C74 N10 B2 128.3(6) . . ?
N9 N10 B2 121.3(5) . . ?
C89 N11 N12 106.3(5) . . ?
C89 N11 Zn2 139.3(5) . . ?
N12 N11 Zn2 114.3(4) . . ?
C87 N12 N11 110.1(5) . . ?
C87 N12 B2 129.7(6) . . ?
N11 N12 B2 120.1(5) . . ?
C2 C1 O1 123.1(6) . . ?
C2 C1 C6 124.3(6) . . ?
O1 C1 C6 112.7(6) . . ?
C1 C2 C3 119.1(6) . . ?
C4 C3 C2 117.3(6) . . ?
C4 C3 C11 123.1(6) . . ?
C2 C3 C11 119.4(6) . . ?
C5 C4 C3 124.1(6) . . ?
C4 C5 C6 118.1(6) . . ?
C4 C5 C7 120.7(6) . . ?
C6 C5 C7 121.2(6) . . ?
O2 C6 C1 120.4(6) . . ?
O2 C6 C5 122.6(6) . . ?
C1 C6 C5 117.1(6) . . ?
C10 C7 C9 107.8(7) . . ?
C10 C7 C5 110.3(6) . . ?
C9 C7 C5 111.6(6) . . ?
C10 C7 C8 110.3(6) . . ?
C9 C7 C8 108.2(7) . . ?
C5 C7 C8 108.5(6) . . ?
O5 C11 C3 121.3(6) . . ?
O5 C11 C12 116.0(6) . . ?
C3 C11 C12 122.7(6) . . ?
C13 C12 C17 120.2(6) . . ?
C13 C12 C11 124.1(6) . . ?
C17 C12 C11 115.5(6) . . ?
C12 C13 C14 119.5(7) . . ?
O3 C14 C13 122.9(7) . . ?
O3 C14 C15 117.8(6) . . ?
C13 C14 C15 119.3(6) . . ?
O4 C15 C16 123.4(6) . . ?
O4 C15 C14 116.0(6) . . ?
C16 C15 C14 120.6(6) . . ?
C17 C16 C15 116.0(6) . . ?
C17 C16 C18 123.0(6) . . ?
C15 C16 C18 121.0(6) . . ?
C16 C17 C12 124.2(7) . . ?
C16 C18 C19 110.8(6) . . ?
C16 C18 C21 112.3(6) . . ?
C19 C18 C21 108.7(6) . . ?
C16 C18 C20 108.1(6) . . ?
C19 C18 C20 109.8(6) . . ?
C21 C18 C20 107.2(6) . . ?
N2 C22 C23 108.2(6) . . ?
N2 C22 C31 122.7(7) . . ?
C23 C22 C31 129.0(7) . . ?
C22 C23 C24 106.2(7) . . ?
N1 C24 C23 109.0(7) . . ?
N1 C24 C25 122.3(7) . . ?
C23 C24 C25 128.7(7) . . ?
C26 C25 C30 117.5(7) . . ?
C26 C25 C24 120.5(7) . . ?
C30 C25 C24 121.8(7) . . ?
C27 C26 C25 120.9(7) . . ?
C26 C27 C28 122.1(7) . . ?
C29 C28 C27 116.1(7) . . ?
C29 C28 C32 121.1(7) . . ?
C27 C28 C32 122.8(7) . . ?
C30 C29 C28 122.9(7) . . ?
C29 C30 C25 120.3(7) . . ?
C33 C32 C28 114.5(7) . . ?
C33 C32 C34 106.8(8) . . ?
C28 C32 C34 109.6(7) . . ?
N4 C35 C36 108.1(6) . . ?
N4 C35 C44 122.2(6) . . ?
C36 C35 C44 129.7(7) . . ?
C35 C36 C37 105.8(6) . . ?
N3 C37 C36 110.1(6) . . ?
N3 C37 C38 124.9(6) . . ?
C36 C37 C38 124.9(6) . . ?
C39 C38 C43 117.9(6) . . ?
C39 C38 C37 122.8(6) . . ?
C43 C38 C37 119.1(6) . . ?
C38 C39 C40 121.1(7) . . ?
C41 C40 C39 120.5(7) . . ?
C42 C41 C40 118.4(7) . . ?
C42 C41 C45 122.0(7) . . ?
C40 C41 C45 119.6(7) . . ?
C41 C42 C43 121.7(7) . . ?
C42 C43 C38 120.3(7) . . ?
C47 C45 C41 112.9(7) . . ?
C47 C45 C46 109.3(7) . . ?
C41 C45 C46 109.1(6) . . ?
N6 C48 C49 107.9(6) . . ?
N6 C48 C57 122.6(7) . . ?
C49 C48 C57 129.4(7) . . ?
C48 C49 C50 105.9(6) . . ?
N5 C50 C49 109.9(6) . . ?
N5 C50 C51 122.5(6) . . ?
C49 C50 C51 127.5(7) . . ?
C56 C51 C52 119.0(7) . . ?
C56 C51 C50 119.4(7) . . ?
C52 C51 C50 121.5(6) . . ?
C53 C52 C51 121.2(7) . . ?
C54 C53 C52 121.2(8) . . ?
C53 C54 C55 117.2(7) . . ?
C53 C54 C58 119.6(8) . . ?
C55 C54 C58 123.3(8) . . ?
C56 C55 C54 122.8(8) . . ?
C51 C56 C55 118.6(8) . . ?
C60 C58 C59 112.5(10) . . ?
C60 C58 C54 108.2(9) . . ?
C59 C58 C54 115.6(8) . . ?
N8 C61 C62 108.7(6) . . ?
N8 C61 C70 123.4(7) . . ?
C62 C61 C70 127.9(7) . . ?
C61 C62 C63 106.4(7) . . ?
N7 C63 C62 108.6(6) . . ?
N7 C63 C64 123.6(7) . . ?
C62 C63 C64 127.8(7) . . ?
C65 C64 C69 117.0(7) . . ?
C65 C64 C63 119.7(7) . . ?
C69 C64 C63 123.3(7) . . ?
C66 C65 C64 121.7(9) . . ?
C67 C66 C65 121.9(9) . . ?
C66 C67 C68 116.9(8) . . ?
C66 C67 C71 122.6(9) . . ?
C68 C67 C71 120.4(10) . . ?
C69 C68 C67 122.0(9) . . ?
C68 C69 C64 120.4(8) . . ?
C72 C71 C73 126.3(11) . . ?
C72 C71 C67 117.5(10) . . ?
C73 C71 C67 113.6(9) . . ?
N10 C74 C75 107.1(6) . . ?
N10 C74 C83 122.7(7) . . ?
C75 C74 C83 130.1(7) . . ?
C74 C75 C76 106.3(6) . . ?
N9 C76 C75 110.4(6) . . ?
N9 C76 C77 122.7(6) . . ?
C75 C76 C77 127.0(7) . . ?
C78 C77 C82 117.8(7) . . ?
C78 C77 C76 123.7(6) . . ?
C82 C77 C76 118.5(6) . . ?
C77 C78 C79 120.5(7) . . ?
C80 C79 C78 122.5(7) . . ?
C79 C80 C81 117.0(7) . . ?
C79 C80 C84 120.8(7) . . ?
C81 C80 C84 122.2(7) . . ?
C80 C81 C82 121.0(7) . . ?
C77 C82 C81 121.1(7) . . ?
C86 C84 C85 112.4(8) . . ?
C86 C84 C80 109.2(8) . . ?
C85 C84 C80 114.1(7) . . ?
N12 C87 C88 107.5(6) . . ?
N12 C87 C96 122.8(6) . . ?
C88 C87 C96 129.7(6) . . ?
C87 C88 C89 106.2(6) . . ?
N11 C89 C88 109.9(6) . . ?
N11 C89 C90 122.2(6) . . ?
C88 C89 C90 127.8(6) . . ?
C91 C90 C95 118.3(7) . . ?
C91 C90 C89 119.2(6) . . ?
C95 C90 C89 122.5(6) . . ?
C90 C91 C92 120.4(7) . . ?
C93 C92 C91 122.0(7) . . ?
C94 C93 C92 116.8(7) . . ?
C94 C93 C97 120.9(7) . . ?
C92 C93 C97 122.3(7) . . ?
C93 C94 C95 122.5(7) . . ?
C94 C95 C90 120.0(7) . . ?
C93 C97 C99 109.8(7) . . ?
C93 C97 C98 112.9(6) . . ?
C99 C97 C98 111.4(8) . . ?
O6 C100 C101 109.2(11) . . ?
N6 B1 N2 110.3(6) . . ?
N6 B1 N4 107.0(6) . . ?
N2 B1 N4 109.9(6) . . ?
N12 B2 N10 109.4(6) . . ?
N12 B2 N8 111.2(6) . . ?
N10 B2 N8 108.4(6) . . ?
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 O2 1.929(4) . ?
Zn1 N1 2.049(6) . ?
Zn1 N5 2.068(6) . ?
Zn1 N3 2.175(5) . ?
Zn1 O1 2.266(5) . ?
Zn2 O3 1.977(5) . ?
Zn2 N11 2.035(6) . ?
Zn2 N7 2.049(6) . ?
Zn2 O4 2.149(5) . ?
Zn2 N9 2.217(6) . ?
O1 C1 1.387(8) . ?
O2 C6 1.323(7) . ?
O3 C14 1.309(8) . ?
O4 C15 1.298(8) . ?
O5 C11 1.237(8) . ?
O6 C100 1.316(14) . ?
N1 C24 1.340(9) . ?
N1 N2 1.374(7) . ?
N2 C22 1.357(9) . ?
N2 B1 1.548(11) . ?
N3 C37 1.352(8) . ?
N3 N4 1.382(7) . ?
N4 C35 1.345(8) . ?
N4 B1 1.560(9) . ?
N5 C50 1.324(8) . ?
N5 N6 1.386(7) . ?
N6 C48 1.348(8) . ?
N6 B1 1.546(10) . ?
N7 C63 1.345(9) . ?
N7 N8 1.382(7) . ?
N8 C61 1.353(9) . ?
N8 B2 1.552(10) . ?
N9 C76 1.345(9) . ?
N9 N10 1.391(7) . ?
N10 C74 1.358(8) . ?
N10 B2 1.539(10) . ?
N11 C89 1.347(8) . ?
N11 N12 1.384(7) . ?
N12 C87 1.364(8) . ?
N12 B2 1.535(9) . ?
C1 C2 1.372(9) . ?
C1 C6 1.412(9) . ?
C2 C3 1.413(9) . ?
C3 C4 1.408(9) . ?
C3 C11 1.445(9) . ?
C4 C5 1.390(9) . ?
C5 C6 1.431(9) . ?
C5 C7 1.536(9) . ?
C7 C10 1.534(11) . ?
C7 C9 1.535(10) . ?
C7 C8 1.545(11) . ?
C11 C12 1.515(9) . ?
C12 C13 1.372(9) . ?
C12 C17 1.428(9) . ?
C13 C14 1.416(9) . ?
C14 C15 1.462(10) . ?
C15 C16 1.441(9) . ?
C16 C17 1.369(9) . ?
C16 C18 1.524(10) . ?
C18 C19 1.533(9) . ?
C18 C21 1.537(9) . ?
C18 C20 1.547(10) . ?
C22 C23 1.371(10) . ?
C22 C31 1.503(10) . ?
C23 C24 1.407(10) . ?
C24 C25 1.477(9) . ?
C25 C26 1.397(10) . ?
C25 C30 1.403(9) . ?
C26 C27 1.381(10) . ?
C27 C28 1.396(10) . ?
C28 C29 1.386(10) . ?
C28 C32 1.518(10) . ?
C29 C30 1.380(10) . ?
C32 C33 1.518(12) . ?
C32 C34 1.547(12) . ?
C35 C36 1.371(9) . ?
C35 C44 1.515(9) . ?
C36 C37 1.404(9) . ?
C37 C38 1.475(9) . ?
C38 C39 1.390(10) . ?
C38 C43 1.396(10) . ?
C39 C40 1.394(10) . ?
C40 C41 1.392(10) . ?
C41 C42 1.369(10) . ?
C41 C45 1.535(9) . ?
C42 C43 1.395(9) . ?
C45 C47 1.519(11) . ?
C45 C46 1.539(11) . ?
C48 C49 1.383(10) . ?
C48 C57 1.495(10) . ?
C49 C50 1.398(9) . ?
C50 C51 1.482(9) . ?
C51 C56 1.380(10) . ?
C51 C52 1.394(9) . ?
C52 C53 1.375(10) . ?
C53 C54 1.368(10) . ?
C54 C55 1.398(11) . ?
C54 C58 1.521(11) . ?
C55 C56 1.389(11) . ?
C58 C60 1.401(13) . ?
C58 C59 1.467(13) . ?
C61 C62 1.367(10) . ?
C61 C70 1.511(9) . ?
C62 C63 1.408(10) . ?
C63 C64 1.467(10) . ?
C64 C65 1.394(11) . ?
C64 C69 1.395(10) . ?
C65 C66 1.379(11) . ?
C66 C67 1.369(12) . ?
C67 C68 1.397(12) . ?
C67 C71 1.494(12) . ?
C68 C69 1.388(10) . ?
C71 C72 1.296(15) . ?
C71 C73 1.486(12) . ?
C74 C75 1.386(10) . ?
C74 C83 1.496(9) . ?
C75 C76 1.399(9) . ?
C76 C77 1.477(10) . ?
C77 C78 1.379(9) . ?
C77 C82 1.387(10) . ?
C78 C79 1.387(10) . ?
C79 C80 1.374(10) . ?
C80 C81 1.388(10) . ?
C80 C84 1.526(10) . ?
C81 C82 1.393(10) . ?
C84 C86 1.475(12) . ?
C84 C85 1.495(11) . ?
C87 C88 1.382(9) . ?
C87 C96 1.496(9) . ?
C88 C89 1.406(9) . ?
C89 C90 1.479(9) . ?
C90 C91 1.388(9) . ?
C90 C95 1.393(9) . ?
C91 C92 1.398(10) . ?
C92 C93 1.385(10) . ?
C93 C94 1.383(10) . ?
C93 C97 1.522(10) . ?
C94 C95 1.392(10) . ?
C97 C99 1.523(12) . ?
C97 C98 1.525(10) . ?
C100 C101 1.481(16) . ?
