#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116844.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_7116844
loop_
_publ_author_name
'Stephane A. Baudron'
'Herve Ruffin'
'Mir Wais Hosseini'
_publ_section_title
;
 On Zn(II) 2,2'-bisdipyrrin circular helicates
;
_journal_name_full               Chem.Commun.
_journal_page_first              5906
_journal_paper_doi               10.1039/C5cc00724K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '2(C96 H72 N12 S6 Zn3), C5 H12, 2(C4 H8 O2) '
_chemical_formula_sum            'C205 H172 N24 O4 S12 Zn6'
_chemical_formula_weight         3812.61
_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
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.448(2)
_cell_angle_beta                 99.538(2)
_cell_angle_gamma                94.693(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3649(5)
_cell_length_b                   18.2896(6)
_cell_length_c                   18.8109(7)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.21
_cell_volume                     4482.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81271
_diffrn_reflns_theta_full        29.43
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         24097
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0631
_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)+(0.0998P)²+1.8278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                13325
_reflns_number_total             24097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00724k2.cif
_cod_data_source_block           compound5a
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7116844
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
C1 C 0.9539(3) 0.6615(3) -0.0901(2) 0.0304(10) Uani 1 1 d . . .
H1 H 0.9282 0.6157 -0.1161 0.037 Uiso 1 1 calc R . .
C2 C 1.0148(4) 0.7147(3) -0.1157(2) 0.0346(11) Uani 1 1 d . . .
H2 H 1.0360 0.7108 -0.1605 0.042 Uiso 1 1 calc R . .
C3 C 1.0372(3) 0.7735(3) -0.0625(2) 0.0288(10) Uani 1 1 d . . .
H3 H 1.0770 0.8173 -0.0639 0.035 Uiso 1 1 calc R . .
C4 C 0.9881(3) 0.7552(2) -0.0042(2) 0.0254(9) Uani 1 1 d . . .
C5 C 0.9815(3) 0.8018(2) 0.0592(2) 0.0240(9) Uani 1 1 d . . .
C6 C 0.9186(3) 0.7874(2) 0.1103(2) 0.0225(9) Uani 1 1 d . . .
C7 C 0.9063(3) 0.8373(2) 0.1714(2) 0.0271(9) Uani 1 1 d . . .
H7 H 0.9368 0.8856 0.1839 0.033 Uiso 1 1 calc R . .
C8 C 0.8416(3) 0.8012(2) 0.2084(2) 0.0266(9) Uani 1 1 d . . .
H8 H 0.8193 0.8204 0.2503 0.032 Uiso 1 1 calc R . .
C9 C 0.8154(3) 0.7289(2) 0.1704(2) 0.0215(8) Uani 1 1 d . . .
C10 C 1.0504(3) 0.8713(2) 0.0737(2) 0.0272(9) Uani 1 1 d . . .
C11 C 1.1554(3) 0.8679(2) 0.0818(2) 0.0302(10) Uani 1 1 d . . .
H11 H 1.1802 0.8218 0.0806 0.036 Uiso 1 1 calc R . .
C12 C 1.2231(4) 0.9300(3) 0.0916(2) 0.0328(10) Uani 1 1 d . . .
H12 H 1.2928 0.9258 0.0969 0.039 Uiso 1 1 calc R . .
C13 C 1.1868(4) 1.0002(3) 0.0934(2) 0.0325(10) Uani 1 1 d . . .
C14 C 1.0834(4) 1.0047(3) 0.0875(3) 0.0352(11) Uani 1 1 d . . .
H14 H 1.0586 1.0508 0.0906 0.042 Uiso 1 1 calc R . .
C15 C 1.0161(3) 0.9408(2) 0.0767(2) 0.0309(10) Uani 1 1 d . . .
H15 H 0.9464 0.9448 0.0715 0.037 Uiso 1 1 calc R . .
C16 C 1.2109(5) 1.1535(3) 0.1162(4) 0.0589(16) Uani 1 1 d . . .
H16A H 1.1654 1.1578 0.0721 0.088 Uiso 1 1 calc R . .
H16B H 1.2574 1.1976 0.1299 0.088 Uiso 1 1 calc R . .
H16C H 1.1723 1.1469 0.1542 0.088 Uiso 1 1 calc R . .
C17 C 0.7507(3) 0.6695(2) 0.1903(2) 0.0212(8) Uani 1 1 d . . .
C18 C 0.6851(3) 0.6144(2) 0.1420(2) 0.0244(9) Uani 1 1 d . . .
H18 H 0.6739 0.6101 0.0915 0.029 Uiso 1 1 calc R . .
C19 C 0.6416(3) 0.5692(2) 0.1830(2) 0.0224(9) Uani 1 1 d . . .
H19 H 0.5953 0.5277 0.1659 0.027 Uiso 1 1 calc R . .
C20 C 0.6800(3) 0.5968(2) 0.2573(2) 0.0197(8) Uani 1 1 d . . .
C21 C 0.6549(3) 0.5640(2) 0.3176(2) 0.0207(8) Uani 1 1 d . . .
C22 C 0.6765(3) 0.5965(2) 0.3902(2) 0.0226(9) Uani 1 1 d . . .
C23 C 0.6586(3) 0.5655(3) 0.4530(2) 0.0301(10) Uani 1 1 d . . .
H23 H 0.6289 0.5179 0.4543 0.036 Uiso 1 1 calc R . .
C24 C 0.6933(4) 0.6185(3) 0.5120(2) 0.0372(11) Uani 1 1 d . . .
H24 H 0.6911 0.6139 0.5605 0.045 Uiso 1 1 calc R . .
C25 C 0.7322(3) 0.6800(3) 0.4845(2) 0.0295(10) Uani 1 1 d . . .
H25 H 0.7612 0.7240 0.5129 0.035 Uiso 1 1 calc R . .
C26 C 0.6053(3) 0.4870(2) 0.3016(2) 0.0219(9) Uani 1 1 d . . .
C27 C 0.6463(3) 0.4340(2) 0.2581(2) 0.0270(9) Uani 1 1 d . . .
H27 H 0.7046 0.4477 0.2398 0.032 Uiso 1 1 calc R . .
C28 C 0.6019(3) 0.3618(2) 0.2419(2) 0.0302(10) Uani 1 1 d . . .
H28 H 0.6297 0.3276 0.2124 0.036 Uiso 1 1 calc R . .
C29 C 0.5160(3) 0.3405(3) 0.2698(2) 0.0313(10) Uani 1 1 d . . .
C30 C 0.4746(3) 0.3917(3) 0.3127(2) 0.0313(10) Uani 1 1 d . . .
H30 H 0.4168 0.3772 0.3312 0.038 Uiso 1 1 calc R . .
C31 C 0.5173(3) 0.4644(2) 0.3285(2) 0.0268(10) Uani 1 1 d . . .
H31 H 0.4878 0.4984 0.3571 0.032 Uiso 1 1 calc R . .
C32 C 0.5223(5) 0.2021(3) 0.1916(4) 0.073(2) Uani 1 1 d . . .
H32A H 0.5169 0.2240 0.1473 0.110 Uiso 1 1 calc R . .
H32B H 0.4952 0.1511 0.1812 0.110 Uiso 1 1 calc R . .
H32C H 0.5927 0.2056 0.2143 0.110 Uiso 1 1 calc R . .
C33 C 0.6937(3) 0.6014(3) -0.0903(2) 0.0277(10) Uani 1 1 d . . .
H33 H 0.7049 0.6485 -0.1036 0.033 Uiso 1 1 calc R . .
C34 C 0.6251(3) 0.5449(3) -0.1315(2) 0.0309(10) Uani 1 1 d . . .
H34 H 0.5839 0.5471 -0.1760 0.037 Uiso 1 1 calc R . .
C35 C 0.6306(3) 0.4852(3) -0.0932(2) 0.0283(10) Uani 1 1 d . . .
H35 H 0.5933 0.4391 -0.1070 0.034 Uiso 1 1 calc R . .
C36 C 0.7036(3) 0.5067(2) -0.0287(2) 0.0229(9) Uani 1 1 d . . .
C37 C 0.7372(3) 0.4634(2) 0.0257(2) 0.0207(8) Uani 1 1 d . . .
C38 C 0.8240(3) 0.4818(2) 0.0811(2) 0.0207(8) Uani 1 1 d . . .
C39 C 0.8519(3) 0.4414(2) 0.1414(2) 0.0249(9) Uani 1 1 d . . .
H39 H 0.8147 0.4001 0.1523 0.030 Uiso 1 1 calc R . .
C40 C 0.9432(3) 0.4748(2) 0.1799(2) 0.0246(9) Uani 1 1 d . . .
H40 H 0.9793 0.4611 0.2222 0.030 Uiso 1 1 calc R . .
C41 C 0.9721(3) 0.5344(2) 0.1428(2) 0.0218(9) Uani 1 1 d . . .
C42 C 0.6759(3) 0.3913(2) 0.0235(2) 0.0227(9) Uani 1 1 d . . .
C43 C 0.7207(3) 0.3247(2) 0.0225(2) 0.0280(10) Uani 1 1 d . . .
H43 H 0.7913 0.3257 0.0287 0.034 Uiso 1 1 calc R . .
C44 C 0.6615(3) 0.2575(2) 0.0124(2) 0.0306(10) Uani 1 1 d . . .
H44 H 0.6926 0.2138 0.0112 0.037 Uiso 1 1 calc R . .
C45 C 0.5552(3) 0.2548(3) 0.0040(2) 0.0314(10) Uani 1 1 d . . .
C46 C 0.5109(4) 0.3205(3) 0.0083(3) 0.0356(11) Uani 1 1 d . . .
H46 H 0.4406 0.3196 0.0047 0.043 Uiso 1 1 calc R . .
C47 C 0.5706(3) 0.3878(3) 0.0179(2) 0.0315(10) Uani 1 1 d . . .
H47 H 0.5395 0.4315 0.0208 0.038 Uiso 1 1 calc R . .
C48 C 0.3591(4) 0.1861(3) -0.0452(4) 0.0603(17) Uani 1 1 d . . .
H48A H 0.3339 0.2136 -0.0066 0.090 Uiso 1 1 calc R . .
H48B H 0.3162 0.1406 -0.0612 0.090 Uiso 1 1 calc R . .
H48C H 0.3588 0.2147 -0.0850 0.090 Uiso 1 1 calc R . .
C49 C 1.0684(3) 0.5801(2) 0.1566(2) 0.0217(8) Uani 1 1 d . . .
C50 C 1.1048(3) 0.6259(2) 0.1078(2) 0.0289(10) Uani 1 1 d . . .
H50 H 1.0715 0.6315 0.0615 0.035 Uiso 1 1 calc R . .
C51 C 1.1971(3) 0.6598(2) 0.1417(2) 0.0276(9) Uani 1 1 d . . .
H51 H 1.2384 0.6933 0.1230 0.033 Uiso 1 1 calc R . .
C52 C 1.2196(3) 0.6349(2) 0.2111(2) 0.0228(9) Uani 1 1 d . . .
C53 C 1.3087(3) 0.6584(2) 0.2618(2) 0.0257(9) Uani 1 1 d . . .
C54 C 1.3396(3) 0.6311(2) 0.3284(2) 0.0259(9) Uani 1 1 d . . .
C55 C 1.4198(3) 0.6610(3) 0.3861(2) 0.0343(11) Uani 1 1 d . . .
H55 H 1.4675 0.7008 0.3857 0.041 Uiso 1 1 calc R . .
C56 C 1.4143(4) 0.6205(3) 0.4423(3) 0.0400(12) Uani 1 1 d . . .
H56 H 1.4571 0.6272 0.4874 0.048 Uiso 1 1 calc R . .
C57 C 1.3316(3) 0.5669(3) 0.4186(2) 0.0342(11) Uani 1 1 d . . .
H57 H 1.3104 0.5319 0.4466 0.041 Uiso 1 1 calc R . .
C58 C 1.3744(3) 0.7223(2) 0.2463(2) 0.0260(9) Uani 1 1 d . . .
C59 C 1.4768(3) 0.7180(3) 0.2416(3) 0.0354(11) Uani 1 1 d . . .
H59 H 1.5042 0.6732 0.2451 0.042 Uiso 1 1 calc R . .
C60 C 1.5382(4) 0.7790(3) 0.2317(3) 0.0399(12) Uani 1 1 d . . .
H60 H 1.6061 0.7745 0.2282 0.048 Uiso 1 1 calc R . .
C61 C 1.5006(3) 0.8468(3) 0.2271(2) 0.0334(11) Uani 1 1 d . A .
C62 C 1.3976(4) 0.8514(3) 0.2307(3) 0.0406(12) Uani 1 1 d . . .
H62 H 1.3704 0.8962 0.2270 0.049 Uiso 1 1 calc R . .
C63 C 1.3363(3) 0.7905(3) 0.2398(3) 0.0360(11) Uani 1 1 d . . .
H63 H 1.2679 0.7948 0.2416 0.043 Uiso 1 1 calc R . .
C64 C 1.534(2) 0.9974(10) 0.254(2) 0.074(9) Uani 0.40(3) 1 d P A 1
H64A H 1.4682 0.9998 0.2249 0.112 Uiso 0.40(3) 1 calc PR A 1
H64B H 1.5774 1.0416 0.2525 0.112 Uiso 0.40(3) 1 calc PR A 1
H64C H 1.5267 0.9928 0.3029 0.112 Uiso 0.40(3) 1 calc PR A 1
C64B C 1.5080(9) 0.9946(7) 0.1956(16) 0.074(7) Uani 0.60(3) 1 d P A 2
H64D H 1.4639 0.9787 0.1498 0.111 Uiso 0.60(3) 1 calc PR A 2
H64E H 1.5505 1.0385 0.1920 0.111 Uiso 0.60(3) 1 calc PR A 2
H64F H 1.4676 1.0050 0.2325 0.111 Uiso 0.60(3) 1 calc PR A 2
C65 C 1.2119(3) 0.3790(3) 0.2638(2) 0.0338(11) Uani 1 1 d . . .
H65 H 1.2625 0.3976 0.2403 0.041 Uiso 1 1 calc R . .
C66 C 1.1909(4) 0.3045(3) 0.2707(3) 0.0375(11) Uani 1 1 d . . .
H66 H 1.2247 0.2656 0.2535 0.045 Uiso 1 1 calc R . .
C67 C 1.1116(4) 0.2996(3) 0.3071(2) 0.0318(10) Uani 1 1 d . . .
H67 H 1.0802 0.2564 0.3189 0.038 Uiso 1 1 calc R . .
C68 C 1.0854(3) 0.3724(2) 0.3238(2) 0.0236(9) Uani 1 1 d . . .
C69 C 1.0087(3) 0.3953(2) 0.3620(2) 0.0238(9) Uani 1 1 d . . .
C70 C 0.9873(3) 0.4686(2) 0.3807(2) 0.0218(9) Uani 1 1 d . . .
C71 C 0.9110(3) 0.4907(2) 0.4203(2) 0.0267(9) Uani 1 1 d . . .
H71 H 0.8665 0.4592 0.4389 0.032 Uiso 1 1 calc R . .
C72 C 0.9138(3) 0.5652(2) 0.4264(2) 0.0263(9) Uani 1 1 d . . .
H72 H 0.8722 0.5945 0.4497 0.032 Uiso 1 1 calc R . .
C73 C 0.9940(3) 0.5899(2) 0.3899(2) 0.0233(9) Uani 1 1 d . . .
C74 C 0.9400(3) 0.3348(2) 0.3820(2) 0.0253(9) Uani 1 1 d . . .
C75 C 0.9771(3) 0.2844(2) 0.4270(2) 0.0300(10) Uani 1 1 d . . .
H75 H 1.0459 0.2896 0.4476 0.036 Uiso 1 1 calc R . .
C76 C 0.9144(4) 0.2273(3) 0.4417(3) 0.0373(11) Uani 1 1 d . . .
H76 H 0.9411 0.1941 0.4720 0.045 Uiso 1 1 calc R . .
C77 C 0.8112(4) 0.2183(3) 0.4117(3) 0.0389(12) Uani 1 1 d . B .
C78 C 0.7729(4) 0.2686(3) 0.3684(3) 0.0437(13) Uani 1 1 d . . .
H78 H 0.7037 0.2640 0.3489 0.052 Uiso 1 1 calc R . .
C79 C 0.8364(3) 0.3259(3) 0.3537(3) 0.0402(12) Uani 1 1 d . . .
H79 H 0.8093 0.3594 0.3240 0.048 Uiso 1 1 calc R . .
C80 C 0.5987(15) 0.1704(13) 0.4130(14) 0.090(5) Uani 0.417(14) 1 d P B 3
H80A H 0.5833 0.1785 0.3629 0.135 Uiso 0.417(14) 1 calc PR B 3
H80B H 0.5932 0.2150 0.4436 0.135 Uiso 0.417(14) 1 calc PR B 3
H80C H 0.5514 0.1315 0.4218 0.135 Uiso 0.417(14) 1 calc PR B 3
C80B C 0.6320(11) 0.1310(9) 0.3673(10) 0.090(5) Uani 0.583(14) 1 d P B 4
H80D H 0.5966 0.1745 0.3700 0.135 Uiso 0.583(14) 1 calc PR B 4
H80E H 0.5877 0.0891 0.3735 0.135 Uiso 0.583(14) 1 calc PR B 4
H80F H 0.6527 0.1230 0.3208 0.135 Uiso 0.583(14) 1 calc PR B 4
C81 C 1.0297(3) 0.6652(2) 0.3848(2) 0.0237(9) Uani 1 1 d . . .
C82 C 1.1323(3) 0.6944(2) 0.3880(2) 0.0309(10) Uani 1 1 d . . .
H82 H 1.1893 0.6682 0.3933 0.037 Uiso 1 1 calc R . .
C83 C 1.1317(3) 0.7676(2) 0.3819(2) 0.0300(10) Uani 1 1 d . . .
H83 H 1.1884 0.8007 0.3821 0.036 Uiso 1 1 calc R . .
C84 C 1.0288(3) 0.7845(2) 0.3751(2) 0.0263(9) Uani 1 1 d . . .
C85 C 0.9966(3) 0.8560(2) 0.3752(2) 0.0266(9) Uani 1 1 d . . .
C86 C 0.8990(3) 0.8757(2) 0.3832(2) 0.0270(9) Uani 1 1 d . . .
C87 C 0.8645(4) 0.9472(3) 0.3888(2) 0.0345(11) Uani 1 1 d . . .
H87 H 0.9033 0.9916 0.3882 0.041 Uiso 1 1 calc R . .
C88 C 0.7638(4) 0.9391(3) 0.3954(3) 0.0422(12) Uani 1 1 d . . .
H88 H 0.7216 0.9765 0.4013 0.051 Uiso 1 1 calc R . .
C89 C 0.7373(4) 0.8628(3) 0.3912(2) 0.0337(11) Uani 1 1 d . . .
H89 H 0.6721 0.8416 0.3926 0.040 Uiso 1 1 calc R . .
C90 C 1.0744(3) 0.9156(2) 0.3660(2) 0.0276(9) Uani 1 1 d . . .
C91 C 1.1076(4) 0.9770(3) 0.4179(2) 0.0353(11) Uani 1 1 d . . .
H91 H 1.0826 0.9807 0.4613 0.042 Uiso 1 1 calc R . .
C92 C 1.1765(4) 1.0323(3) 0.4060(3) 0.0373(12) Uani 1 1 d . . .
H92 H 1.1980 1.0725 0.4416 0.045 Uiso 1 1 calc R . .
C93 C 1.2148(4) 1.0288(3) 0.3412(3) 0.0360(11) Uani 1 1 d . . .
C94 C 1.1835(4) 0.9673(3) 0.2897(3) 0.0356(11) Uani 1 1 d . . .
H94 H 1.2086 0.9638 0.2463 0.043 Uiso 1 1 calc R . .
C95 C 1.1159(3) 0.9118(2) 0.3023(2) 0.0300(10) Uani 1 1 d . . .
H95 H 1.0971 0.8704 0.2675 0.036 Uiso 1 1 calc R . .
C96 C 1.3175(6) 1.1673(3) 0.3948(3) 0.070(2) Uani 1 1 d . . .
H96A H 1.2522 1.1832 0.4005 0.105 Uiso 1 1 calc R . .
H96B H 1.3616 1.2086 0.3869 0.105 Uiso 1 1 calc R . .
H96C H 1.3470 1.1479 0.4379 0.105 Uiso 1 1 calc R . .
N1 N 0.9372(3) 0.6844(2) -0.02360(18) 0.0256(8) Uani 1 1 d . . .
N2 N 0.8592(2) 0.72071(19) 0.11098(17) 0.0228(7) Uani 1 1 d . . .
N3 N 0.7454(2) 0.66027(18) 0.25985(17) 0.0198(7) Uani 1 1 d . . .
N4 N 0.7227(2) 0.66796(19) 0.41183(18) 0.0231(7) Uani 1 1 d . . .
N5 N 0.7416(2) 0.57944(19) -0.02872(17) 0.0227(7) Uani 1 1 d . . .
N6 N 0.8991(2) 0.53985(18) 0.08445(17) 0.0218(7) Uani 1 1 d . . .
N7 N 1.1389(2) 0.58448(19) 0.21819(17) 0.0229(7) Uani 1 1 d . . .
N8 N 1.2863(3) 0.5722(2) 0.35026(19) 0.0262(8) Uani 1 1 d . . .
N9 N 1.1491(3) 0.4205(2) 0.29581(18) 0.0257(8) Uani 1 1 d . . .
N10 N 1.0387(2) 0.53162(18) 0.36329(17) 0.0215(7) Uani 1 1 d . . .
N11 N 0.9671(3) 0.71917(18) 0.37764(18) 0.0235(7) Uani 1 1 d . . .
N12 N 0.8163(3) 0.82439(19) 0.38498(19) 0.0267(8) Uani 1 1 d . . .
S1 S 1.28089(11) 1.07588(7) 0.10246(8) 0.0476(3) Uani 1 1 d . . .
S2 S 0.45227(11) 0.24982(8) 0.25129(8) 0.0491(4) Uani 1 1 d . . .
S3 S 0.48596(11) 0.16651(7) -0.01327(8) 0.0486(4) Uani 1 1 d . . .
S4 S 1.58700(11) 0.92231(8) 0.21911(8) 0.0500(4) Uani 1 1 d . . .
S5 S 0.73722(14) 0.14246(9) 0.43434(10) 0.0662(5) Uani 1 1 d . . .
S6 S 1.30174(12) 1.09739(8) 0.31899(8) 0.0509(4) Uani 1 1 d . . .
Zn1 Zn 0.86209(3) 0.63066(3) 0.04040(2) 0.02208(12) Uani 1 1 d . . .
Zn2 Zn 1.14765(3) 0.52956(3) 0.30370(2) 0.02339(12) Uani 1 1 d . . .
Zn3 Zn 0.81548(3) 0.71666(3) 0.35485(2) 0.02258(12) Uani 1 1 d . . .
C97 C 0.6960(11) 0.0407(9) 0.0806(8) 0.216(2) Uani 1 1 d D . .
H97A H 0.6273 0.0357 0.0895 0.324 Uiso 1 1 calc R . .
H97B H 0.7146 -0.0070 0.0638 0.324 Uiso 1 1 calc R . .
H97C H 0.7008 0.0731 0.0443 0.324 Uiso 1 1 calc R . .
C98 C 0.7590(13) 0.0688(10) 0.1420(9) 0.216(2) Uani 1 1 d D . .
C99 C 0.8863(11) 0.1202(8) 0.2472(8) 0.216(2) Uani 1 1 d D . .
H99A H 0.8931 0.1727 0.2431 0.259 Uiso 1 1 calc R . .
H99B H 0.8354 0.1098 0.2769 0.259 Uiso 1 1 calc R . .
C100 C 0.9842(10) 0.0946(8) 0.2760(8) 0.216(2) Uani 1 1 d D . .
H10A H 0.9746 0.0427 0.2797 0.324 Uiso 1 1 calc R . .
H10B H 1.0105 0.1212 0.3233 0.324 Uiso 1 1 calc R . .
H10C H 1.0316 0.1033 0.2440 0.324 Uiso 1 1 calc R . .
O1 O 0.7304(8) 0.1069(6) 0.1928(6) 0.216(2) Uani 1 1 d D . .
O2 O 0.8607(8) 0.0741(6) 0.1731(6) 0.216(2) Uani 1 1 d D . .
C101 C 0.5000 0.0000 0.5000 0.186(6) Uani 1 2 d SD . .
C102 C 0.4340(10) -0.0997(9) 0.4231(6) 0.186(6) Uani 1 1 d D . .
C103 C 0.4186(13) -0.0298(11) 0.4486(11) 0.186(6) Uani 0.50 1 d PD . .
C104 C 0.5265(12) -0.0652(9) 0.4683(12) 0.186(6) Uani 0.50 1 d PD . .
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'
S S 0.1246 0.1234 '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
N1 C1 C2 111.6(4) . .
N1 C1 H1 124.2 . .
C2 C1 H1 124.2 . .
C3 C2 C1 106.9(4) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.0(4) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N1 C4 C5 124.2(4) . .
N1 C4 C3 108.3(4) . .
C5 C4 C3 127.2(4) . .
C4 C5 C6 126.5(4) . .
C4 C5 C10 115.6(4) . .
C6 C5 C10 118.0(4) . .
N2 C6 C5 125.9(4) . .
N2 C6 C7 108.0(3) . .
C5 C6 C7 126.1(4) . .
C8 C7 C6 107.7(4) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 106.6(4) . .
C7 C8 H8 126.7 . .
C9 C8 H8 126.7 . .
N2 C9 C8 110.8(4) . .
N2 C9 C17 122.3(4) . .
C8 C9 C17 126.9(4) . .
C15 C10 C11 117.4(4) . .
C15 C10 C5 123.4(4) . .
C11 C10 C5 119.2(4) . .
C12 C11 C10 122.2(4) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C13 119.7(4) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 118.9(4) . .
C14 C13 S1 125.5(4) . .
C12 C13 S1 115.6(4) . .
C13 C14 C15 120.3(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C10 C15 C14 121.5(4) . .
C10 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
S1 C16 H16A 109.5 . .
S1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N3 C17 C18 110.4(4) . .
N3 C17 C9 123.2(3) . .
C18 C17 C9 126.4(4) . .
C19 C18 C17 107.1(4) . .
C19 C18 H18 126.4 . .
C17 C18 H18 126.4 . .
C18 C19 C20 107.3(4) . .
C18 C19 H19 126.3 . .
C20 C19 H19 126.3 . .
N3 C20 C21 126.4(3) . .
N3 C20 C19 108.5(3) . .
C21 C20 C19 125.1(4) . .
C22 C21 C20 125.9(4) . .
C22 C21 C26 118.0(4) . .
C20 C21 C26 116.0(3) . .
N4 C22 C21 123.2(4) . .
N4 C22 C23 108.0(4) . .
C21 C22 C23 128.7(4) . .
C24 C23 C22 107.5(4) . .
C24 C23 H23 126.3 . .
C22 C23 H23 126.3 . .
C23 C24 C25 106.2(4) . .
C23 C24 H24 126.9 . .
C25 C24 H24 126.9 . .
N4 C25 C24 111.4(4) . .
N4 C25 H25 124.3 . .
C24 C25 H25 124.3 . .
C27 C26 C31 117.8(4) . .
C27 C26 C21 119.8(4) . .
C31 C26 C21 122.3(4) . .
C28 C27 C26 121.4(4) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 119.8(4) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C30 C29 C28 119.7(4) . .
C30 C29 S2 116.9(3) . .
C28 C29 S2 123.4(4) . .
C29 C30 C31 121.1(4) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C30 C31 C26 120.1(4) . .
C30 C31 H31 119.9 . .
C26 C31 H31 119.9 . .
S2 C32 H32A 109.5 . .
S2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
S2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C33 C34 111.5(4) . .
N5 C33 H33 124.3 . .
C34 C33 H33 124.3 . .
C35 C34 C33 106.3(4) . .
C35 C34 H34 126.9 . .
C33 C34 H34 126.9 . .
C34 C35 C36 107.4(4) . .
C34 C35 H35 126.3 . .
C36 C35 H35 126.3 . .
N5 C36 C37 123.8(4) . .
N5 C36 C35 108.3(4) . .
C37 C36 C35 127.9(4) . .
C36 C37 C38 126.0(4) . .
C36 C37 C42 116.2(3) . .
C38 C37 C42 117.9(4) . .
N6 C38 C37 125.7(4) . .
N6 C38 C39 108.5(3) . .
C37 C38 C39 125.7(4) . .
C40 C39 C38 107.4(4) . .
C40 C39 H39 126.3 . .
C38 C39 H39 126.3 . .
C39 C40 C41 106.7(4) . .
C39 C40 H40 126.6 . .
C41 C40 H40 126.6 . .
N6 C41 C40 110.7(3) . .
N6 C41 C49 121.4(4) . .
C40 C41 C49 127.6(4) . .
C47 C42 C43 117.8(4) . .
C47 C42 C37 120.4(4) . .
C43 C42 C37 121.7(4) . .
C44 C43 C42 121.0(4) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C43 C44 C45 120.5(4) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C46 C45 C44 118.7(4) . .
C46 C45 S3 124.1(4) . .
C44 C45 S3 117.1(4) . .
C45 C46 C47 120.6(4) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C46 C47 C42 121.3(4) . .
C46 C47 H47 119.3 . .
C42 C47 H47 119.3 . .
S3 C48 H48A 109.5 . .
S3 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
S3 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N7 C49 C50 109.8(3) . .
N7 C49 C41 124.4(4) . .
C50 C49 C41 125.7(4) . .
C51 C50 C49 107.0(4) . .
C51 C50 H50 126.5 . .
C49 C50 H50 126.5 . .
C50 C51 C52 108.0(4) . .
C50 C51 H51 126.0 . .
C52 C51 H51 126.0 . .
N7 C52 C53 127.5(4) . .
N7 C52 C51 108.2(3) . .
C53 C52 C51 124.2(4) . .
C52 C53 C54 126.9(4) . .
C52 C53 C58 116.6(4) . .
C54 C53 C58 116.3(4) . .
N8 C54 C53 122.9(4) . .
N8 C54 C55 108.4(4) . .
C53 C54 C55 128.4(4) . .
C56 C55 C54 107.6(4) . .
C56 C55 H55 126.2 . .
C54 C55 H55 126.2 . .
C55 C56 C57 106.1(4) . .
C55 C56 H56 127.0 . .
C57 C56 H56 127.0 . .
N8 C57 C56 111.7(4) . .
N8 C57 H57 124.1 . .
C56 C57 H57 124.1 . .
C59 C58 C63 117.3(4) . .
C59 C58 C53 122.1(4) . .
C63 C58 C53 120.6(4) . .
C60 C59 C58 121.3(4) . .
C60 C59 H59 119.4 . .
C58 C59 H59 119.4 . .
C59 C60 C61 121.0(4) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C60 C61 C62 118.1(4) . .
C60 C61 S4 117.4(4) . .
C62 C61 S4 124.5(4) . .
C63 C62 C61 120.9(5) . .
C63 C62 H62 119.6 . .
C61 C62 H62 119.6 . .
C62 C63 C58 121.4(4) . .
C62 C63 H63 119.3 . .
C58 C63 H63 119.3 . .
S4 C64 H64A 109.5 . .
S4 C64 H64B 109.5 . .
S4 C64 H64C 109.5 . .
S4 C64B H64D 109.5 . .
S4 C64B H64E 109.5 . .
H64D C64B H64E 109.5 . .
S4 C64B H64F 109.5 . .
H64D C64B H64F 109.5 . .
H64E C64B H64F 109.5 . .
N9 C65 C66 111.0(4) . .
N9 C65 H65 124.5 . .
C66 C65 H65 124.5 . .
C67 C66 C65 106.8(4) . .
C67 C66 H66 126.6 . .
C65 C66 H66 126.6 . .
C66 C67 C68 107.5(4) . .
C66 C67 H67 126.3 . .
C68 C67 H67 126.3 . .
N9 C68 C69 123.5(4) . .
N9 C68 C67 108.2(4) . .
C69 C68 C67 128.3(4) . .
C68 C69 C70 127.1(4) . .
C68 C69 C74 116.1(4) . .
C70 C69 C74 116.7(4) . .
N10 C70 C69 125.1(4) . .
N10 C70 C71 108.5(3) . .
C69 C70 C71 126.3(4) . .
C72 C71 C70 108.5(4) . .
C72 C71 H71 125.8 . .
C70 C71 H71 125.8 . .
C71 C72 C73 106.2(4) . .
C71 C72 H72 126.9 . .
C73 C72 H72 126.9 . .
N10 C73 C72 110.3(4) . .
N10 C73 C81 122.6(4) . .
C72 C73 C81 127.0(4) . .
C75 C74 C79 117.4(4) . .
C75 C74 C69 122.0(4) . .
C79 C74 C69 120.6(4) . .
C76 C75 C74 121.3(4) . .
C76 C75 H75 119.4 . .
C74 C75 H75 119.4 . .
C75 C76 C77 120.5(4) . .
C75 C76 H76 119.7 . .
C77 C76 H76 119.7 . .
C78 C77 C76 118.9(5) . .
C78 C77 S5 124.3(4) . .
C76 C77 S5 116.7(4) . .
C77 C78 C79 120.2(5) . .
C77 C78 H78 119.9 . .
C79 C78 H78 119.9 . .
C78 C79 C74 121.6(4) . .
C78 C79 H79 119.2 . .
C74 C79 H79 119.2 . .
S5 C80 H80A 109.5 . .
S5 C80 H80B 109.5 . .
S5 C80 H80C 109.5 . .
S5 C80B H80D 109.5 . .
S5 C80B H80E 109.5 . .
S5 C80B H80F 109.5 . .
N11 C81 C82 110.2(4) . .
N11 C81 C73 123.0(4) . .
C82 C81 C73 126.7(4) . .
C83 C82 C81 107.2(4) . .
C83 C82 H82 126.4 . .
C81 C82 H82 126.4 . .
C82 C83 C84 107.8(4) . .
C82 C83 H83 126.1 . .
C84 C83 H83 126.1 . .
N11 C84 C85 126.0(4) . .
N11 C84 C83 108.0(4) . .
C85 C84 C83 125.5(4) . .
C86 C85 C84 126.3(4) . .
C86 C85 C90 117.8(4) . .
C84 C85 C90 115.9(4) . .
N12 C86 C85 123.5(4) . .
N12 C86 C87 107.7(4) . .
C85 C86 C87 128.7(4) . .
C88 C87 C86 107.8(4) . .
C88 C87 H87 126.1 . .
C86 C87 H87 126.1 . .
C87 C88 C89 105.9(4) . .
C87 C88 H88 127.1 . .
C89 C88 H88 127.1 . .
N12 C89 C88 112.0(4) . .
N12 C89 H89 124.0 . .
C88 C89 H89 124.0 . .
C91 C90 C95 117.3(4) . .
C91 C90 C85 122.9(4) . .
C95 C90 C85 119.8(4) . .
C92 C91 C90 121.1(4) . .
C92 C91 H91 119.4 . .
C90 C91 H91 119.4 . .
C91 C92 C93 120.9(4) . .
C91 C92 H92 119.5 . .
C93 C92 H92 119.5 . .
C94 C93 C92 118.5(4) . .
C94 C93 S6 116.6(4) . .
C92 C93 S6 125.0(4) . .
C95 C94 C93 120.4(4) . .
C95 C94 H94 119.8 . .
C93 C94 H94 119.8 . .
C94 C95 C90 121.8(4) . .
C94 C95 H95 119.1 . .
C90 C95 H95 119.1 . .
S6 C96 H96A 109.5 . .
S6 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
S6 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C1 N1 C4 106.3(4) . .
C1 N1 Zn1 129.1(3) . .
C4 N1 Zn1 124.6(3) . .
C9 N2 C6 106.9(3) . .
C9 N2 Zn1 130.2(3) . .
C6 N2 Zn1 122.4(3) . .
C17 N3 C20 106.6(3) . .
C17 N3 Zn3 132.2(3) . .
C20 N3 Zn3 121.2(3) . .
C25 N4 C22 106.8(3) . .
C25 N4 Zn3 124.5(3) . .
C22 N4 Zn3 122.0(3) . .
C33 N5 C36 106.6(3) . .
C33 N5 Zn1 128.2(3) . .
C36 N5 Zn1 124.2(3) . .
C41 N6 C38 106.7(3) . .
C41 N6 Zn1 128.3(3) . .
C38 N6 Zn1 119.1(3) . .
C49 N7 C52 107.0(3) . .
C49 N7 Zn2 132.4(3) . .
C52 N7 Zn2 120.5(3) . .
C57 N8 C54 106.3(4) . .
C57 N8 Zn2 126.2(3) . .
C54 N8 Zn2 124.6(3) . .
C65 N9 C68 106.5(4) . .
C65 N9 Zn2 127.7(3) . .
C68 N9 Zn2 125.8(3) . .
C73 N10 C70 106.6(3) . .
C73 N10 Zn2 129.3(3) . .
C70 N10 Zn2 124.0(3) . .
C81 N11 C84 106.8(3) . .
C81 N11 Zn3 132.2(3) . .
C84 N11 Zn3 120.0(3) . .
C89 N12 C86 106.6(4) . .
C89 N12 Zn3 128.3(3) . .
C86 N12 Zn3 122.9(3) . .
C13 S1 C16 102.9(3) . .
C29 S2 C32 103.9(3) . .
C45 S3 C48 103.1(2) . .
C64 S4 C61 103.7(6) . .
C64 S4 C64B 35.8(8) . .
C61 S4 C64B 104.8(4) . .
C80B S5 C77 102.9(5) . .
C80B S5 C80 38.3(8) . .
C77 S5 C80 102.7(6) . .
C93 S6 C96 103.0(3) . .
N1 Zn1 N5 102.51(14) . .
N1 Zn1 N6 127.16(14) . .
N5 Zn1 N6 94.72(13) . .
N1 Zn1 N2 94.36(14) . .
N5 Zn1 N2 124.71(14) . .
N6 Zn1 N2 115.68(13) . .
N8 Zn2 N10 118.04(14) . .
N8 Zn2 N7 96.37(14) . .
N10 Zn2 N7 119.99(14) . .
N8 Zn2 N9 106.31(14) . .
N10 Zn2 N9 94.30(14) . .
N7 Zn2 N9 122.75(14) . .
N12 Zn3 N4 105.07(14) . .
N12 Zn3 N11 93.75(14) . .
N4 Zn3 N11 123.23(14) . .
N12 Zn3 N3 126.24(14) . .
N4 Zn3 N3 93.80(13) . .
N11 Zn3 N3 116.96(13) . .
C98 C97 H97A 109.5 . .
C98 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C98 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O1 C98 C97 122.8(18) . .
O1 C98 O2 96.7(13) . .
C97 C98 O2 140.5(18) . .
C100 C99 O2 101.0(11) . .
C100 C99 H99A 111.6 . .
O2 C99 H99A 111.6 . .
C100 C99 H99B 111.6 . .
O2 C99 H99B 111.6 . .
H99A C99 H99B 109.4 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C98 O2 C99 114.0(12) . .
C103 C101 C103 180.0(12) . 2_656
C103 C101 C104 73.4(11) . .
C103 C101 C104 106.6(11) 2_656 .
C103 C101 C104 106.6(11) . 2_656
C103 C101 C104 73.4(11) 2_656 2_656
C104 C101 C104 180.0(17) . 2_656
C103 C102 C104 71.5(11) . .
C102 C103 C101 109.2(12) . .
C101 C104 C102 104.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.334(5) .
C1 C2 1.395(6) .
C1 H1 0.9300 .
C2 C3 1.361(6) .
C2 H2 0.9300 .
C3 C4 1.424(6) .
C3 H3 0.9300 .
C4 N1 1.393(5) .
C4 C5 1.406(6) .
C5 C6 1.411(6) .
C5 C10 1.479(6) .
C6 N2 1.402(5) .
C6 C7 1.424(6) .
C7 C8 1.370(6) .
C7 H7 0.9300 .
C8 C9 1.418(6) .
C8 H8 0.9300 .
C9 N2 1.345(5) .
C9 C17 1.453(6) .
C10 C15 1.385(6) .
C10 C11 1.393(6) .
C11 C12 1.370(6) .
C11 H11 0.9300 .
C12 C13 1.407(7) .
C12 H12 0.9300 .
C13 C14 1.378(7) .
C13 S1 1.766(5) .
C14 C15 1.389(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 S1 1.781(6) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N3 1.351(5) .
C17 C18 1.412(5) .
C18 C19 1.353(6) .
C18 H18 0.9300 .
C19 C20 1.426(5) .
C19 H19 0.9300 .
C20 N3 1.385(5) .
C20 C21 1.418(5) .
C21 C22 1.400(5) .
C21 C26 1.483(6) .
C22 N4 1.385(5) .
C22 C23 1.414(6) .
C23 C24 1.378(6) .
C23 H23 0.9300 .
C24 C25 1.389(7) .
C24 H24 0.9300 .
C25 N4 1.344(5) .
C25 H25 0.9300 .
C26 C27 1.403(6) .
C26 C31 1.405(6) .
C27 C28 1.383(6) .
C27 H27 0.9300 .
C28 C29 1.385(6) .
C28 H28 0.9300 .
C29 C30 1.379(6) .
C29 S2 1.771(5) .
C30 C31 1.383(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 S2 1.777(7) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N5 1.347(5) .
C33 C34 1.392(6) .
C33 H33 0.9300 .
C34 C35 1.375(6) .
C34 H34 0.9300 .
C35 C36 1.419(5) .
C35 H35 0.9300 .
C36 N5 1.384(5) .
C36 C37 1.402(6) .
C37 C38 1.415(5) .
C37 C42 1.487(6) .
C38 N6 1.388(5) .
C38 C39 1.438(6) .
C39 C40 1.368(6) .
C39 H39 0.9300 .
C40 C41 1.420(6) .
C40 H40 0.9300 .
C41 N6 1.361(5) .
C41 C49 1.445(6) .
C42 C47 1.390(6) .
C42 C43 1.400(6) .
C43 C44 1.382(6) .
C43 H43 0.9300 .
C44 C45 1.399(6) .
C44 H44 0.9300 .
C45 C46 1.384(7) .
C45 S3 1.762(5) .
C46 C47 1.387(6) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 S3 1.782(6) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 N7 1.358(5) .
C49 C50 1.426(6) .
C50 C51 1.356(6) .
C50 H50 0.9300 .
C51 C52 1.423(6) .
C51 H51 0.9300 .
C52 N7 1.394(5) .
C52 C53 1.400(6) .
C53 C54 1.410(6) .
C53 C58 1.488(6) .
C54 N8 1.382(5) .
C54 C55 1.418(6) .
C55 C56 1.367(7) .
C55 H55 0.9300 .
C56 C57 1.393(7) .
C56 H56 0.9300 .
C57 N8 1.345(5) .
C57 H57 0.9300 .
C58 C59 1.395(6) .
C58 C63 1.397(6) .
C59 C60 1.378(7) .
C59 H59 0.9300 .
C60 C61 1.383(7) .
C60 H60 0.9300 .
C61 C62 1.398(7) .
C61 S4 1.762(5) .
C62 C63 1.370(7) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 S4 1.708(19) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C64B S4 1.807(13) .
C64B H64D 0.9600 .
C64B H64E 0.9600 .
C64B H64F 0.9600 .
C65 N9 1.345(5) .
C65 C66 1.394(7) .
C65 H65 0.9300 .
C66 C67 1.356(7) .
C66 H66 0.9300 .
C67 C68 1.419(6) .
C67 H67 0.9300 .
C68 N9 1.382(5) .
C68 C69 1.409(6) .
C69 C70 1.412(6) .
C69 C74 1.501(6) .
C70 N10 1.393(5) .
C70 C71 1.417(6) .
C71 C72 1.351(6) .
C71 H71 0.9300 .
C72 C73 1.436(6) .
C72 H72 0.9300 .
C73 N10 1.352(5) .
C73 C81 1.438(6) .
C74 C75 1.386(6) .
C74 C79 1.388(6) .
C75 C76 1.366(6) .
C75 H75 0.9300 .
C76 C77 1.390(7) .
C76 H76 0.9300 .
C77 C78 1.371(7) .
C77 S5 1.769(5) .
C78 C79 1.375(7) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 S5 1.95(2) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C80B S5 1.707(13) .
C80B H80D 0.9600 .
C80B H80E 0.9600 .
C80B H80F 0.9600 .
C81 N11 1.350(5) .
C81 C82 1.420(6) .
C82 C83 1.357(6) .
C82 H82 0.9300 .
C83 C84 1.423(6) .
C83 H83 0.9300 .
C84 N11 1.406(5) .
C84 C85 1.409(6) .
C85 C86 1.408(6) .
C85 C90 1.489(6) .
C86 N12 1.398(6) .
C86 C87 1.420(6) .
C87 C88 1.369(7) .
C87 H87 0.9300 .
C88 C89 1.401(7) .
C88 H88 0.9300 .
C89 N12 1.330(6) .
C89 H89 0.9300 .
C90 C91 1.394(6) .
C90 C95 1.399(6) .
C91 C92 1.373(6) .
C91 H91 0.9300 .
C92 C93 1.395(6) .
C92 H92 0.9300 .
C93 C94 1.386(6) .
C93 S6 1.772(5) .
C94 C95 1.372(6) .
C94 H94 0.9300 .
C95 H95 0.9300 .
C96 S6 1.777(6) .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
N1 Zn1 1.982(3) .
N2 Zn1 2.003(3) .
N3 Zn3 2.002(3) .
N4 Zn3 1.988(3) .
N5 Zn1 1.987(3) .
N6 Zn1 1.999(3) .
N7 Zn2 1.982(3) .
N8 Zn2 1.970(3) .
N9 Zn2 1.985(4) .
N10 Zn2 1.979(3) .
N11 Zn3 1.996(3) .
N12 Zn3 1.987(3) .
C97 C98 1.335(16) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 O1 1.249(16) .
C98 O2 1.378(16) .
C99 C100 1.465(9) .
C99 O2 1.516(14) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 C103 1.361(10) .
C101 C103 1.361(10) 2_656
C101 C104 1.371(10) .
C101 C104 1.371(10) 2_656
C102 C103 1.358(10) .
C102 C104 1.432(10) .
