#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116848.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_7116848
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         'C68 H48 N8 O8 Zn2'
_chemical_formula_sum            'C68 H48 N8 O8 Zn2'
_chemical_formula_weight         1235.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.563(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.8065(15)
_cell_length_b                   16.6644(11)
_cell_length_c                   42.744(3)
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.36
_cell_volume                     16670.1(19)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            110709
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.9126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         22429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0775
_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)+(0.0787P)²+93.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                13288
_reflns_number_total             22429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00724k2.cif
_cod_data_source_block           compound4b
_cod_original_cell_volume        16670.1(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7116848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3531(2) -0.1030(3) 0.26502(12) 0.0321(11) Uani 1 1 d . . .
H1 H 0.3407 -0.0584 0.2749 0.039 Uiso 1 1 calc R . .
C2 C 0.3362(2) -0.1834(3) 0.26968(13) 0.0388(12) Uani 1 1 d . . .
H2 H 0.3109 -0.2001 0.2826 0.047 Uiso 1 1 calc R . .
C3 C 0.3639(2) -0.2309(3) 0.25168(13) 0.0342(11) Uani 1 1 d . . .
H3 H 0.3616 -0.2866 0.2501 0.041 Uiso 1 1 calc R . .
C4 C 0.39726(19) -0.1793(2) 0.23546(11) 0.0246(9) Uani 1 1 d . . .
C5 C 0.43222(19) -0.2003(2) 0.21408(11) 0.0249(9) Uani 1 1 d . . .
C6 C 0.46812(19) -0.1497(2) 0.20031(11) 0.0239(9) Uani 1 1 d . . .
C7 C 0.4950(2) -0.1660(3) 0.17382(12) 0.0326(11) Uani 1 1 d . . .
H7 H 0.4941 -0.2143 0.1629 0.039 Uiso 1 1 calc R . .
C8 C 0.5224(2) -0.0975(3) 0.16749(12) 0.0338(11) Uani 1 1 d . . .
H8 H 0.5427 -0.0900 0.1511 0.041 Uiso 1 1 calc R . .
C9 C 0.5140(2) -0.0404(2) 0.19049(11) 0.0263(10) Uani 1 1 d . . .
C10 C 0.4307(2) -0.2869(3) 0.20406(12) 0.0301(10) Uani 1 1 d . . .
C11 C 0.4813(2) -0.3309(2) 0.20863(13) 0.0351(12) Uani 1 1 d . . .
H11 H 0.5157 -0.3058 0.2169 0.042 Uiso 1 1 calc R . .
C12 C 0.4808(2) -0.4121(3) 0.20100(15) 0.0441(14) Uani 1 1 d . . .
H12 H 0.5146 -0.4415 0.2045 0.053 Uiso 1 1 calc R . .
C13 C 0.4289(2) -0.4490(3) 0.18793(15) 0.0460(15) Uani 1 1 d . . .
C14 C 0.3790(2) -0.4048(3) 0.18296(14) 0.0437(14) Uani 1 1 d . . .
H14 H 0.3447 -0.4290 0.1739 0.052 Uiso 1 1 calc R . .
C15 C 0.3800(2) -0.3245(3) 0.19139(13) 0.0381(12) Uani 1 1 d . . .
H15 H 0.3461 -0.2956 0.1885 0.046 Uiso 1 1 calc R . .
C16 C 0.4254(3) -0.5362(4) 0.17909(18) 0.0620(19) Uani 1 1 d . . .
C17 C 0.4748(4) -0.6567(3) 0.1749(2) 0.097(3) Uani 1 1 d . . .
H17A H 0.4540 -0.6868 0.1882 0.146 Uiso 1 1 calc R . .
H17B H 0.5132 -0.6766 0.1775 0.146 Uiso 1 1 calc R . .
H17C H 0.4565 -0.6623 0.1531 0.146 Uiso 1 1 calc R . .
C18 C 0.53976(19) 0.0380(2) 0.19710(11) 0.0262(10) Uani 1 1 d . . .
C19 C 0.5517(2) 0.0976(3) 0.17565(12) 0.0352(12) Uani 1 1 d . . .
H19 H 0.5454 0.0942 0.1536 0.042 Uiso 1 1 calc R . .
C20 C 0.5743(2) 0.1614(3) 0.19403(13) 0.0357(12) Uani 1 1 d . . .
H20 H 0.5859 0.2100 0.1866 0.043 Uiso 1 1 calc R . .
C21 C 0.5770(2) 0.1398(2) 0.22641(12) 0.0281(10) Uani 1 1 d . . .
C22 C 0.60114(19) 0.1846(2) 0.25339(13) 0.0294(11) Uani 1 1 d . A .
C23 C 0.61083(19) 0.1593(2) 0.28477(12) 0.0289(10) Uani 1 1 d . . .
C24 C 0.6313(2) 0.2058(3) 0.31255(13) 0.0406(13) Uani 1 1 d . . .
H24 H 0.6426 0.2592 0.3130 0.049 Uiso 1 1 calc R . .
C25 C 0.6313(3) 0.1577(3) 0.33804(15) 0.0486(15) Uani 1 1 d . . .
H25 H 0.6419 0.1719 0.3593 0.058 Uiso 1 1 calc R . .
C26 C 0.6119(2) 0.0810(3) 0.32589(14) 0.0403(13) Uani 1 1 d . . .
H26 H 0.6083 0.0363 0.3384 0.048 Uiso 1 1 calc R . .
C27 C 0.6184(2) 0.2700(2) 0.24780(12) 0.0307(11) Uani 1 1 d . . .
C28 C 0.5806(3) 0.3292(3) 0.2449(2) 0.067(2) Uani 1 1 d . A .
H28 H 0.5425 0.3169 0.2449 0.080 Uiso 1 1 calc R . .
C29 C 0.5959(3) 0.4089(3) 0.2421(2) 0.069(2) Uani 1 1 d . . .
H29 H 0.5683 0.4489 0.2409 0.082 Uiso 1 1 calc R A .
C30 C 0.6497(2) 0.4284(2) 0.24090(12) 0.0308(11) Uani 1 1 d . A .
C32A C 0.6896(5) 0.3736(6) 0.2524(7) 0.045(5) Uani 0.50(3) 1 d P A 1
H32A H 0.7277 0.3888 0.2576 0.054 Uiso 0.50(3) 1 calc PR A 1
C33A C 0.6742(6) 0.2939(6) 0.2568(7) 0.046(6) Uani 0.50(3) 1 d P A 1
H33A H 0.7018 0.2571 0.2658 0.055 Uiso 0.50(3) 1 calc PR A 1
C32B C 0.6857(6) 0.3646(8) 0.2325(6) 0.041(5) Uani 0.50(3) 1 d P A 2
H32B H 0.7192 0.3762 0.2251 0.049 Uiso 0.50(3) 1 calc PR A 2
C33B C 0.6689(6) 0.2871(7) 0.2358(7) 0.038(5) Uani 0.50(3) 1 d P A 2
H33B H 0.6908 0.2452 0.2300 0.045 Uiso 0.50(3) 1 calc PR A 2
C33 C 0.6647(2) 0.5146(2) 0.23757(12) 0.0318(11) Uani 1 1 d . . .
C34 C 0.7391(3) 0.6075(3) 0.23744(19) 0.064(2) Uani 1 1 d . . .
H34A H 0.7166 0.6330 0.2192 0.096 Uiso 1 1 calc R A .
H34B H 0.7786 0.6081 0.2354 0.096 Uiso 1 1 calc R . .
H34C H 0.7347 0.6359 0.2564 0.096 Uiso 1 1 calc R . .
N1 N 0.38913(16) -0.10045(19) 0.24469(9) 0.0252(8) Uani 1 1 d . . .
N2 N 0.48112(16) -0.07072(19) 0.21014(9) 0.0231(8) Uani 1 1 d . . .
N3 N 0.55443(16) 0.06320(19) 0.22732(9) 0.0242(8) Uani 1 1 d . . .
N4 N 0.59954(17) 0.0816(2) 0.29455(10) 0.0287(9) Uani 1 1 d . . .
O1 O 0.3818(2) -0.5702(3) 0.16939(19) 0.109(2) Uani 1 1 d . . .
O2 O 0.4758(2) -0.5721(2) 0.18396(13) 0.0666(14) Uani 1 1 d . . .
O3 O 0.63115(18) 0.5682(2) 0.23348(12) 0.0589(12) Uani 1 1 d . A .
O4 O 0.72042(17) 0.5256(2) 0.23942(12) 0.0581(12) Uani 1 1 d . A .
Zn1 Zn 0.43284(2) -0.00651(3) 0.234156(13) 0.02461(13) Uani 1 1 d . . .
C35 C 0.3028(2) 0.1959(3) 0.07794(12) 0.0367(12) Uani 1 1 d . . .
H35 H 0.3180 0.1561 0.0667 0.044 Uiso 1 1 calc R . .
C36 C 0.3200(2) 0.2766(3) 0.07936(14) 0.0420(13) Uani 1 1 d . . .
H36 H 0.3483 0.2990 0.0697 0.050 Uiso 1 1 calc R . .
C37 C 0.2876(2) 0.3156(3) 0.09741(13) 0.0387(12) Uani 1 1 d . . .
H37 H 0.2894 0.3700 0.1023 0.046 Uiso 1 1 calc R . .
C38 C 0.2505(2) 0.2586(3) 0.10743(12) 0.0309(11) Uani 1 1 d . . .
C39 C 0.2083(2) 0.2727(3) 0.12553(12) 0.0310(11) Uani 1 1 d . . .
C40 C 0.1694(2) 0.2163(3) 0.13321(12) 0.0309(11) Uani 1 1 d . . .
C41 C 0.1321(2) 0.2274(3) 0.15554(13) 0.0402(13) Uani 1 1 d . . .
H41 H 0.1271 0.2746 0.1663 0.048 Uiso 1 1 calc R . .
C42 C 0.1049(2) 0.1558(3) 0.15808(13) 0.0375(12) Uani 1 1 d . . .
H42 H 0.0790 0.1445 0.1713 0.045 Uiso 1 1 calc R . .
C43 C 0.1241(2) 0.1025(3) 0.13661(12) 0.0319(11) Uani 1 1 d . . .
C44 C 0.2040(2) 0.3566(3) 0.13714(13) 0.0362(12) Uani 1 1 d . . .
C45 C 0.2451(3) 0.3873(3) 0.16143(15) 0.0489(15) Uani 1 1 d . . .
H45 H 0.2742 0.3544 0.1717 0.059 Uiso 1 1 calc R . .
C46 C 0.2425(3) 0.4680(3) 0.17043(16) 0.0494(15) Uani 1 1 d . . .
H46 H 0.2691 0.4882 0.1873 0.059 Uiso 1 1 calc R . .
C47 C 0.2004(2) 0.5173(3) 0.15415(15) 0.0447(14) Uani 1 1 d . . .
C48 C 0.1583(2) 0.4863(3) 0.13051(14) 0.0428(13) Uani 1 1 d . . .
H48 H 0.1295 0.5194 0.1199 0.051 Uiso 1 1 calc R . .
C49 C 0.1594(2) 0.4057(3) 0.12282(13) 0.0398(12) Uani 1 1 d . . .
H49 H 0.1299 0.3841 0.1079 0.048 Uiso 1 1 calc R . .
C50 C 0.2047(3) 0.6054(3) 0.16152(18) 0.0521(16) Uani 1 1 d . . .
C51 C 0.1764(4) 0.7341(4) 0.1462(2) 0.080(2) Uani 1 1 d . . .
H51A H 0.1770 0.7464 0.1682 0.120 Uiso 1 1 calc R . .
H51B H 0.1455 0.7623 0.1332 0.120 Uiso 1 1 calc R . .
H51C H 0.2119 0.7505 0.1405 0.120 Uiso 1 1 calc R . .
C52 C 0.1026(2) 0.0236(3) 0.12712(12) 0.0312(11) Uani 1 1 d . . .
C53 C 0.0878(2) -0.0407(3) 0.14541(14) 0.0410(13) Uani 1 1 d . . .
H53 H 0.0892 -0.0414 0.1673 0.049 Uiso 1 1 calc R . .
C54 C 0.0708(2) -0.1023(3) 0.12425(13) 0.0414(13) Uani 1 1 d . . .
H54 H 0.0593 -0.1532 0.1294 0.050 Uiso 1 1 calc R . .
C55 C 0.0740(2) -0.0749(3) 0.09343(12) 0.0322(11) Uani 1 1 d . . .
C56 C 0.0577(2) -0.1160(3) 0.06497(13) 0.0350(12) Uani 1 1 d . B .
C57 C 0.0573(2) -0.0870(3) 0.03425(13) 0.0389(12) Uani 1 1 d . . .
C58 C 0.0455(3) -0.1298(4) 0.00479(16) 0.0548(16) Uani 1 1 d . . .
H58 H 0.0330 -0.1826 0.0020 0.066 Uiso 1 1 calc R . .
C59 C 0.0561(3) -0.0781(4) -0.01875(15) 0.0586(18) Uani 1 1 d . . .
H59 H 0.0537 -0.0899 -0.0402 0.070 Uiso 1 1 calc R . .
C60 C 0.0711(3) -0.0045(3) -0.00375(14) 0.0470(14) Uani 1 1 d . . .
H60 H 0.0794 0.0417 -0.0143 0.056 Uiso 1 1 calc R . .
C61 C 0.0375(2) -0.2007(3) 0.06745(14) 0.0382(12) Uani 1 1 d . . .
C62A C -0.0131(11) -0.2158(11) 0.0784(6) 0.044(6) Uani 0.47(5) 1 d P B 3
H62A H -0.0357 -0.1721 0.0814 0.053 Uiso 0.47(5) 1 calc PR B 3
C63A C -0.0325(10) -0.2930(11) 0.0851(8) 0.048(6) Uani 0.47(5) 1 d P B 3
H63A H -0.0650 -0.3012 0.0939 0.058 Uiso 0.47(5) 1 calc PR B 3
C62B C -0.0210(10) -0.2159(12) 0.0593(17) 0.110(18) Uani 0.53(5) 1 d P B 4
H62B H -0.0472 -0.1783 0.0494 0.132 Uiso 0.53(5) 1 calc PR B 4
C63B C -0.0366(7) -0.2943(10) 0.0673(12) 0.064(9) Uani 0.53(5) 1 d P B 4
H63B H -0.0753 -0.3051 0.0657 0.076 Uiso 0.53(5) 1 calc PR B 4
C64 C 0.0017(2) -0.3561(3) 0.07749(14) 0.0404(13) Uani 1 1 d . . .
C65 C 0.0551(2) -0.3426(3) 0.07212(18) 0.0587(19) Uani 1 1 d . B .
H65 H 0.0796 -0.3856 0.0712 0.070 Uiso 1 1 calc R . .
C66 C 0.0736(2) -0.2650(3) 0.06794(18) 0.0572(18) Uani 1 1 d . B .
H66 H 0.1111 -0.2565 0.0654 0.069 Uiso 1 1 calc R . .
C67 C -0.0164(3) -0.4405(3) 0.08294(15) 0.0458(14) Uani 1 1 d . B .
C68 C -0.0921(3) -0.5240(4) 0.0904(2) 0.074(2) Uani 1 1 d . B .
H68A H -0.0875 -0.5594 0.0734 0.111 Uiso 1 1 calc R . .
H68B H -0.1320 -0.5201 0.0916 0.111 Uiso 1 1 calc R . .
H68C H -0.0714 -0.5447 0.1102 0.111 Uiso 1 1 calc R . .
C69 C 0.2605(3) 0.0094(3) 0.16484(15) 0.0494(15) Uani 1 1 d . . .
H69 H 0.2533 0.0566 0.1750 0.059 Uiso 1 1 calc R . .
C70 C 0.2796(3) -0.0627(3) 0.18082(14) 0.0503(15) Uani 1 1 d . . .
H70 H 0.2857 -0.0720 0.2026 0.060 Uiso 1 1 calc R . .
C71 C 0.2872(3) -0.1156(3) 0.15772(14) 0.0455(14) Uani 1 1 d . . .
H71 H 0.3012 -0.1677 0.1609 0.055 Uiso 1 1 calc R . .
C72 C 0.2698(2) -0.0767(3) 0.12774(13) 0.0360(11) Uani 1 1 d . . .
C73 C 0.2671(2) -0.1099(3) 0.09732(13) 0.0357(12) Uani 1 1 d . . .
C74 C 0.2460(2) -0.0704(3) 0.06841(13) 0.0347(11) Uani 1 1 d . . .
C75 C 0.2500(2) -0.0972(3) 0.03722(13) 0.0413(13) Uani 1 1 d . . .
H75 H 0.2639 -0.1466 0.0321 0.050 Uiso 1 1 calc R . .
C76 C 0.2296(2) -0.0376(3) 0.01612(13) 0.0400(13) Uani 1 1 d . . .
H76 H 0.2273 -0.0382 -0.0058 0.048 Uiso 1 1 calc R . .
C77 C 0.2131(2) 0.0249(3) 0.03466(12) 0.0340(11) Uani 1 1 d . . .
C78 C 0.2886(2) -0.1929(3) 0.09576(14) 0.0402(13) Uani 1 1 d . . .
C79 C 0.2534(3) -0.2515(3) 0.07937(16) 0.0503(15) Uani 1 1 d . . .
H79 H 0.2164 -0.2384 0.0696 0.060 Uiso 1 1 calc R . .
C80 C 0.2732(3) -0.3302(3) 0.07741(16) 0.0562(17) Uani 1 1 d . . .
H80 H 0.2491 -0.3693 0.0668 0.067 Uiso 1 1 calc R . .
C81 C 0.3286(3) -0.3497(3) 0.09126(16) 0.0502(15) Uani 1 1 d . . .
C82 C 0.3635(3) -0.2920(3) 0.10783(15) 0.0496(15) Uani 1 1 d . . .
H82 H 0.4005 -0.3056 0.1175 0.060 Uiso 1 1 calc R . .
C83 C 0.3442(2) -0.2132(3) 0.11030(15) 0.0459(14) Uani 1 1 d . . .
H83 H 0.3681 -0.1748 0.1215 0.055 Uiso 1 1 calc R . .
C84 C 0.3472(3) -0.4341(4) 0.08742(18) 0.0608(18) Uani 1 1 d . . .
C85 C 0.4254(4) -0.5219(5) 0.0979(2) 0.097(3) Uani 1 1 d . . .
H85A H 0.4045 -0.5606 0.1078 0.145 Uiso 1 1 calc R . .
H85B H 0.4648 -0.5225 0.1082 0.145 Uiso 1 1 calc R . .
H85C H 0.4228 -0.5351 0.0758 0.145 Uiso 1 1 calc R . .
C86 C 0.1889(2) 0.1030(3) 0.02433(12) 0.0326(11) Uani 1 1 d . . .
C87 C 0.2023(2) 0.1532(3) 0.00070(13) 0.0410(13) Uani 1 1 d . . .
H87 H 0.2257 0.1409 -0.0138 0.049 Uiso 1 1 calc R . .
C88 C 0.1742(2) 0.2246(3) 0.00306(13) 0.0402(13) Uani 1 1 d . . .
H88 H 0.1762 0.2707 -0.0090 0.048 Uiso 1 1 calc R . .
C89 C 0.1412(2) 0.2141(3) 0.02760(11) 0.0301(10) Uani 1 1 d . . .
C90 C 0.1034(2) 0.2697(3) 0.03736(12) 0.0331(11) Uani 1 1 d . . .
C91 C 0.0640(2) 0.2551(3) 0.05687(12) 0.0336(11) Uani 1 1 d . . .
C92 C 0.0321(2) 0.3123(3) 0.07091(13) 0.0400(13) Uani 1 1 d . . .
H92 H 0.0320 0.3676 0.0680 0.048 Uiso 1 1 calc R . .
C93 C 0.0016(2) 0.2707(3) 0.08954(14) 0.0437(13) Uani 1 1 d . . .
H93 H -0.0232 0.2922 0.1018 0.052 Uiso 1 1 calc R . .
C94 C 0.0148(2) 0.1887(3) 0.08674(14) 0.0419(13) Uani 1 1 d . . .
H94 H -0.0002 0.1473 0.0973 0.050 Uiso 1 1 calc R . .
C95 C 0.1107(2) 0.3549(3) 0.02757(12) 0.0339(11) Uani 1 1 d . . .
C96 C 0.1610(2) 0.3952(3) 0.03949(13) 0.0388(12) Uani 1 1 d . . .
H96 H 0.1907 0.3678 0.0523 0.047 Uiso 1 1 calc R . .
C97 C 0.1677(2) 0.4750(3) 0.03278(14) 0.0433(13) Uani 1 1 d . . .
H97 H 0.2012 0.5015 0.0417 0.052 Uiso 1 1 calc R . .
C98 C 0.1249(3) 0.5160(3) 0.01297(14) 0.0456(14) Uani 1 1 d . . .
C99 C 0.0750(3) 0.4764(3) 0.00036(16) 0.0547(17) Uani 1 1 d . . .
H99 H 0.0465 0.5034 -0.0134 0.066 Uiso 1 1 calc R . .
C100 C 0.0668(3) 0.3970(3) 0.00801(14) 0.0460(14) Uani 1 1 d . . .
H100 H 0.0323 0.3716 0.0002 0.055 Uiso 1 1 calc R . .
C101 C 0.1342(4) 0.6031(3) 0.00658(15) 0.0556(18) Uani 1 1 d . . .
C102 C 0.1160(5) 0.7143(5) -0.0242(3) 0.118(4) Uani 1 1 d . . .
H10A H 0.1438 0.7347 -0.0069 0.176 Uiso 1 1 calc R . .
H10B H 0.0831 0.7488 -0.0276 0.176 Uiso 1 1 calc R . .
H10C H 0.1324 0.7127 -0.0431 0.176 Uiso 1 1 calc R . .
N5 N 0.26163(17) 0.1836(2) 0.09478(10) 0.0316(9) Uani 1 1 d . . .
N6 N 0.16310(17) 0.1380(2) 0.12185(9) 0.0295(9) Uani 1 1 d . . .
N7 N 0.09455(17) 0.0035(2) 0.09582(10) 0.0306(9) Uani 1 1 d . . .
N8 N 0.0721(2) -0.0086(2) 0.02750(11) 0.0408(11) Uani 1 1 d . . .
N9 N 0.25427(18) 0.0015(2) 0.13364(10) 0.0343(9) Uani 1 1 d . . .
N10 N 0.22207(18) 0.0058(2) 0.06560(10) 0.0326(9) Uani 1 1 d . . .
N11 N 0.15092(18) 0.1373(2) 0.04020(10) 0.0309(9) Uani 1 1 d . . .
N12 N 0.05161(18) 0.1784(2) 0.06701(10) 0.0340(9) Uani 1 1 d . . .
O5 O 0.2372(2) 0.6327(3) 0.18368(14) 0.0792(16) Uani 1 1 d . . .
O6 O 0.16886(19) 0.6488(2) 0.14123(11) 0.0546(11) Uani 1 1 d . . .
O7 O 0.0153(2) -0.4956(2) 0.08631(13) 0.0674(14) Uani 1 1 d . . .
O8 O -0.0707(2) -0.4463(2) 0.08474(14) 0.0726(15) Uani 1 1 d . . .
O9 O 0.3188(3) -0.4861(3) 0.07386(14) 0.0869(18) Uani 1 1 d . . .
O10 O 0.4022(2) -0.4443(2) 0.10064(13) 0.0696(14) Uani 1 1 d . . .
O11 O 0.1727(2) 0.6411(3) 0.02065(14) 0.0748(15) Uani 1 1 d . . .
O12 O 0.0987(3) 0.6321(3) -0.01650(13) 0.0890(19) Uani 1 1 d . . .
Zn2 Zn 0.22139(2) 0.08264(3) 0.101314(14) 0.03113(15) Uani 1 1 d . . .
Zn3 Zn 0.09289(2) 0.07858(3) 0.059471(14) 0.03076(15) Uani 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
N1 C1 C2 110.8(4) . .
N1 C1 H1 124.6 . .
C2 C1 H1 124.6 . .
C3 C2 C1 106.9(4) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.1(4) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C5 C4 N1 123.7(4) . .
C5 C4 C3 128.2(4) . .
N1 C4 C3 108.1(4) . .
C4 C5 C6 127.4(4) . .
C4 C5 C10 116.4(4) . .
C6 C5 C10 116.2(4) . .
N2 C6 C5 123.9(4) . .
N2 C6 C7 108.1(4) . .
C5 C6 C7 128.0(4) . .
C8 C7 C6 107.4(4) . .
C8 C7 H7 126.3 . .
C6 C7 H7 126.3 . .
C7 C8 C9 107.0(4) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N2 C9 C8 110.7(4) . .
N2 C9 C18 119.4(4) . .
C8 C9 C18 129.5(4) . .
C15 C10 C11 119.2(4) . .
C15 C10 C5 121.4(4) . .
C11 C10 C5 119.4(4) . .
C12 C11 C10 120.7(5) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.3(5) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 119.9(4) . .
C14 C13 C16 118.1(5) . .
C12 C13 C16 122.0(5) . .
C13 C14 C15 120.1(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 120.9(5) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
O1 C16 O2 123.3(6) . .
O1 C16 C13 123.7(6) . .
O2 C16 C13 113.0(6) . .
O2 C17 H17A 109.5 . .
O2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 C19 110.9(4) . .
N3 C18 C9 119.7(4) . .
C19 C18 C9 129.4(4) . .
C20 C19 C18 106.1(4) . .
C20 C19 H19 126.9 . .
C18 C19 H19 126.9 . .
C19 C20 C21 107.7(4) . .
C19 C20 H20 126.1 . .
C21 C20 H20 126.1 . .
N3 C21 C22 124.6(4) . .
N3 C21 C20 108.2(4) . .
C22 C21 C20 127.1(4) . .
C23 C22 C21 127.1(4) . .
C23 C22 C27 116.0(4) . .
C21 C22 C27 116.9(4) . .
C22 C23 N4 124.3(4) . .
C22 C23 C24 127.7(4) . .
N4 C23 C24 108.0(4) . .
C25 C24 C23 107.3(4) . .
C25 C24 H24 126.3 . .
C23 C24 H24 126.3 . .
C24 C25 C26 106.6(5) . .
C24 C25 H25 126.7 . .
C26 C25 H25 126.7 . .
N4 C26 C25 111.1(5) . .
N4 C26 H26 124.5 . .
C25 C26 H26 124.5 . .
C28 C27 C33A 114.5(6) . .
C28 C27 C33B 115.0(6) . .
C33A C27 C33B 37.2(7) . .
C28 C27 C22 121.0(4) . .
C33A C27 C22 120.5(6) . .
C33B C27 C22 121.3(6) . .
C27 C28 C29 122.4(5) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C30 C29 C28 120.5(5) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C32A 116.1(7) . .
C29 C30 C32B 116.5(6) . .
C32A C30 C32B 35.3(7) . .
C29 C30 C33 119.1(4) . .
C32A C30 C33 121.6(6) . .
C32B C30 C33 121.3(6) . .
C30 C32A C33A 120.7(11) . .
C30 C32A H32A 119.7 . .
C33A C32A H32A 119.7 . .
C27 C33A C32A 120.1(11) . .
C27 C33A H33A 119.9 . .
C32A C33A H33A 119.9 . .
C33B C32B C30 118.1(10) . .
C33B C32B H32B 121.0 . .
C30 C32B H32B 121.0 . .
C32B C33B C27 120.6(10) . .
C32B C33B H33B 119.7 . .
C27 C33B H33B 119.7 . .
O3 C33 O4 122.8(4) . .
O3 C33 C30 124.8(5) . .
O4 C33 C30 112.3(4) . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C1 N1 C4 107.1(3) . .
C1 N1 Zn1 127.2(3) . .
C4 N1 Zn1 125.1(3) . .
C9 N2 C6 106.7(3) . .
C9 N2 Zn1 125.2(3) . .
C6 N2 Zn1 123.0(3) . .
C18 N3 C21 107.1(4) . .
C18 N3 Zn1 125.9(3) . 2_655
C21 N3 Zn1 123.9(3) . 2_655
C26 N4 C23 107.0(4) . .
C26 N4 Zn1 127.8(3) . 2_655
C23 N4 Zn1 125.1(3) . 2_655
C16 O2 C17 115.1(6) . .
C33 O4 C34 116.3(4) . .
N1 Zn1 N4 124.61(16) . 2_655
N1 Zn1 N2 93.99(14) . .
N4 Zn1 N2 106.01(15) 2_655 .
N1 Zn1 N3 106.27(15) . 2_655
N4 Zn1 N3 93.60(15) 2_655 2_655
N2 Zn1 N3 136.53(15) . 2_655
N5 C35 C36 111.2(5) . .
N5 C35 H35 124.4 . .
C36 C35 H35 124.4 . .
C37 C36 C35 107.0(5) . .
C37 C36 H36 126.5 . .
C35 C36 H36 126.5 . .
C36 C37 C38 107.7(4) . .
C36 C37 H37 126.2 . .
C38 C37 H37 126.2 . .
C39 C38 N5 124.6(4) . .
C39 C38 C37 127.4(4) . .
N5 C38 C37 107.9(4) . .
C38 C39 C40 126.2(4) . .
C38 C39 C44 116.2(4) . .
C40 C39 C44 117.5(4) . .
N6 C40 C39 125.6(4) . .
N6 C40 C41 108.3(4) . .
C39 C40 C41 126.0(4) . .
C42 C41 C40 107.4(4) . .
C42 C41 H41 126.3 . .
C40 C41 H41 126.3 . .
C41 C42 C43 106.5(4) . .
C41 C42 H42 126.8 . .
C43 C42 H42 126.8 . .
N6 C43 C42 111.0(4) . .
N6 C43 C52 120.5(4) . .
C42 C43 C52 128.1(5) . .
C45 C44 C49 119.3(5) . .
C45 C44 C39 120.8(5) . .
C49 C44 C39 119.9(5) . .
C44 C45 C46 120.0(5) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.7(5) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 120.4(5) . .
C46 C47 C50 117.4(5) . .
C48 C47 C50 122.0(5) . .
C49 C48 C47 119.5(5) . .
C49 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C48 C49 C44 120.9(5) . .
C48 C49 H49 119.6 . .
C44 C49 H49 119.6 . .
O5 C50 O6 124.0(5) . .
O5 C50 C47 123.2(6) . .
O6 C50 C47 112.8(6) . .
O6 C51 H51A 109.5 . .
O6 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O6 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N7 C52 C53 110.8(4) . .
N7 C52 C43 118.7(4) . .
C53 C52 C43 130.5(5) . .
C54 C53 C52 106.0(5) . .
C54 C53 H53 127.0 . .
C52 C53 H53 127.0 . .
C53 C54 C55 108.2(4) . .
C53 C54 H54 125.9 . .
C55 C54 H54 125.9 . .
C56 C55 N7 124.4(4) . .
C56 C55 C54 127.3(4) . .
N7 C55 C54 108.3(4) . .
C55 C56 C57 127.3(4) . .
C55 C56 C61 116.3(5) . .
C57 C56 C61 116.4(5) . .
N8 C57 C56 124.0(5) . .
N8 C57 C58 107.5(5) . .
C56 C57 C58 128.4(5) . .
C59 C58 C57 107.3(5) . .
C59 C58 H58 126.4 . .
C57 C58 H58 126.4 . .
C58 C59 C60 106.2(5) . .
C58 C59 H59 126.9 . .
C60 C59 H59 126.9 . .
N8 C60 C59 111.6(5) . .
N8 C60 H60 124.2 . .
C59 C60 H60 124.2 . .
C66 C61 C62A 115.6(9) . .
C66 C61 C62B 117.1(10) . .
C62A C61 C62B 34(2) . .
C66 C61 C56 121.9(5) . .
C62A C61 C56 120.1(8) . .
C62B C61 C56 118.1(11) . .
C61 C62A C63A 124.6(16) . .
C61 C62A H62A 117.7 . .
C63A C62A H62A 117.7 . .
C64 C63A C62A 114.2(17) . .
C64 C63A H63A 122.9 . .
C62A C63A H63A 122.9 . .
C61 C62B C63B 114(2) . .
C61 C62B H62B 123.2 . .
C63B C62B H62B 123.2 . .
C64 C63B C62B 124.9(16) . .
C64 C63B H63B 117.5 . .
C62B C63B H63B 117.5 . .
C65 C64 C63B 113.9(11) . .
C65 C64 C63A 121.1(9) . .
C63B C64 C63A 31.1(12) . .
C65 C64 C67 119.2(5) . .
C63B C64 C67 123.6(8) . .
C63A C64 C67 118.2(9) . .
C64 C65 C66 120.6(5) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C61 C66 C65 121.1(5) . .
C61 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
O7 C67 O8 123.3(5) . .
O7 C67 C64 123.6(6) . .
O8 C67 C64 113.1(5) . .
O8 C68 H68A 109.5 . .
O8 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O8 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N9 C69 C70 111.6(5) . .
N9 C69 H69 124.2 . .
C70 C69 H69 124.2 . .
C71 C70 C69 105.9(5) . .
C71 C70 H70 127.1 . .
C69 C70 H70 127.1 . .
C70 C71 C72 107.6(5) . .
C70 C71 H71 126.2 . .
C72 C71 H71 126.2 . .
N9 C72 C73 124.7(5) . .
N9 C72 C71 107.8(5) . .
C73 C72 C71 127.5(5) . .
C72 C73 C74 125.2(4) . .
C72 C73 C78 116.9(5) . .
C74 C73 C78 117.9(5) . .
N10 C74 C73 125.3(5) . .
N10 C74 C75 107.6(4) . .
C73 C74 C75 126.9(4) . .
C76 C75 C74 108.2(4) . .
C76 C75 H75 125.9 . .
C74 C75 H75 125.9 . .
C75 C76 C77 105.5(5) . .
C75 C76 H76 127.3 . .
C77 C76 H76 127.3 . .
N10 C77 C76 111.7(4) . .
N10 C77 C86 119.6(4) . .
C76 C77 C86 128.7(5) . .
C79 C78 C83 119.2(5) . .
C79 C78 C73 119.8(5) . .
C83 C78 C73 121.0(5) . .
C78 C79 C80 120.6(6) . .
C78 C79 H79 119.7 . .
C80 C79 H79 119.7 . .
C81 C80 C79 120.0(6) . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C82 C81 C80 119.6(5) . .
C82 C81 C84 123.4(6) . .
C80 C81 C84 116.9(6) . .
C81 C82 C83 121.1(6) . .
C81 C82 H82 119.4 . .
C83 C82 H82 119.4 . .
C78 C83 C82 119.4(5) . .
C78 C83 H83 120.3 . .
C82 C83 H83 120.3 . .
O9 C84 O10 122.7(6) . .
O9 C84 C81 126.2(7) . .
O10 C84 C81 111.1(6) . .
O10 C85 H85A 109.5 . .
O10 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O10 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N11 C86 C87 111.9(4) . .
N11 C86 C77 119.2(4) . .
C87 C86 C77 128.7(5) . .
C88 C87 C86 106.7(5) . .
C88 C87 H87 126.7 . .
C86 C87 H87 126.7 . .
C87 C88 C89 106.6(4) . .
C87 C88 H88 126.7 . .
C89 C88 H88 126.7 . .
N11 C89 C90 124.1(4) . .
N11 C89 C88 108.8(4) . .
C90 C89 C88 127.1(4) . .
C91 C90 C89 127.1(4) . .
C91 C90 C95 117.5(4) . .
C89 C90 C95 115.3(4) . .
C90 C91 N12 123.5(4) . .
C90 C91 C92 127.6(5) . .
N12 C91 C92 108.9(4) . .
C93 C92 C91 106.8(5) . .
C93 C92 H92 126.6 . .
C91 C92 H92 126.6 . .
C92 C93 C94 107.0(5) . .
C92 C93 H93 126.5 . .
C94 C93 H93 126.5 . .
N12 C94 C93 111.1(5) . .
N12 C94 H94 124.4 . .
C93 C94 H94 124.4 . .
C96 C95 C100 118.5(5) . .
C96 C95 C90 119.6(5) . .
C100 C95 C90 121.9(5) . .
C97 C96 C95 121.1(5) . .
C97 C96 H96 119.4 . .
C95 C96 H96 119.4 . .
C96 C97 C98 120.4(5) . .
C96 C97 H97 119.8 . .
C98 C97 H97 119.8 . .
C99 C98 C97 119.3(5) . .
C99 C98 C101 122.4(6) . .
C97 C98 C101 118.2(6) . .
C98 C99 C100 120.8(5) . .
C98 C99 H99 119.6 . .
C100 C99 H99 119.6 . .
C99 C100 C95 119.8(5) . .
C99 C100 H100 120.1 . .
C95 C100 H100 120.1 . .
O11 C101 O12 122.3(6) . .
O11 C101 C98 123.5(6) . .
O12 C101 C98 114.2(6) . .
O12 C102 H10A 109.5 . .
O12 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
O12 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C35 N5 C38 106.2(4) . .
C35 N5 Zn2 129.0(3) . .
C38 N5 Zn2 124.8(3) . .
C43 N6 C40 106.7(4) . .
C43 N6 Zn2 126.4(3) . .
C40 N6 Zn2 123.2(3) . .
C52 N7 C55 106.8(4) . .
C52 N7 Zn3 126.3(3) . .
C55 N7 Zn3 125.2(3) . .
C60 N8 C57 107.3(4) . .
C60 N8 Zn3 127.2(4) . .
C57 N8 Zn3 125.5(4) . .
C69 N9 C72 107.0(4) . .
C69 N9 Zn2 126.2(4) . .
C72 N9 Zn2 126.5(3) . .
C77 N10 C74 106.9(4) . .
C77 N10 Zn2 125.6(3) . .
C74 N10 Zn2 125.6(3) . .
C86 N11 C89 105.8(4) . .
C86 N11 Zn3 125.4(3) . .
C89 N11 Zn3 122.3(3) . .
C94 N12 C91 106.2(4) . .
C94 N12 Zn3 127.7(3) . .
C91 N12 Zn3 125.2(3) . .
C50 O6 C51 113.3(5) . .
C67 O8 C68 117.6(5) . .
C84 O10 C85 116.6(6) . .
C101 O12 C102 110.5(7) . .
N5 Zn2 N9 122.45(17) . .
N5 Zn2 N10 111.40(16) . .
N9 Zn2 N10 92.18(17) . .
N5 Zn2 N6 93.58(16) . .
N9 Zn2 N6 103.04(17) . .
N10 Zn2 N6 137.42(17) . .
N12 Zn3 N7 109.85(16) . .
N12 Zn3 N11 93.27(16) . .
N7 Zn3 N11 135.75(17) . .
N12 Zn3 N8 130.76(19) . .
N7 Zn3 N8 92.49(17) . .
N11 Zn3 N8 100.28(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(6) .
C1 C2 1.423(6) .
C1 H1 0.9300 .
C2 C3 1.357(7) .
C2 H2 0.9300 .
C3 C4 1.434(6) .
C3 H3 0.9300 .
C4 C5 1.389(6) .
C4 N1 1.395(5) .
C5 C6 1.405(6) .
C5 C10 1.503(6) .
C6 N2 1.399(5) .
C6 C7 1.425(6) .
C7 C8 1.365(6) .
C7 H7 0.9300 .
C8 C9 1.409(6) .
C8 H8 0.9300 .
C9 N2 1.347(5) .
C9 C18 1.448(6) .
C10 C15 1.380(7) .
C10 C11 1.392(7) .
C11 C12 1.391(6) .
C11 H11 0.9300 .
C12 C13 1.402(8) .
C12 H12 0.9300 .
C13 C14 1.380(8) .
C13 C16 1.500(7) .
C14 C15 1.385(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O1 1.188(8) .
C16 O2 1.323(8) .
C17 O2 1.462(6) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N3 1.342(6) .
C18 C19 1.415(6) .
C19 C20 1.372(7) .
C19 H19 0.9300 .
C20 C21 1.421(7) .
C20 H20 0.9300 .
C21 N3 1.388(5) .
C21 C22 1.405(7) .
C22 C23 1.385(7) .
C22 C27 1.512(6) .
C23 N4 1.400(5) .
C23 C24 1.427(7) .
C24 C25 1.353(8) .
C24 H24 0.9300 .
C25 C26 1.425(7) .
C25 H25 0.9300 .
C26 N4 1.318(7) .
C26 H26 0.9300 .
C27 C28 1.327(7) .
C27 C33A 1.372(14) .
C27 C33B 1.421(14) .
C28 C29 1.388(7) .
C28 H28 0.9300 .
C29 C30 1.332(7) .
C29 H29 0.9300 .
C30 C32A 1.344(15) .
C30 C32B 1.451(16) .
C30 C33 1.493(6) .
C32A C33A 1.399(14) .
C32A H32A 0.9300 .
C33A H33A 0.9300 .
C32B C33B 1.367(16) .
C32B H32B 0.9300 .
C33B H33B 0.9300 .
C33 O3 1.188(6) .
C33 O4 1.328(6) .
C34 O4 1.444(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
N1 Zn1 1.977(3) .
N2 Zn1 1.988(3) .
N3 Zn1 1.993(4) 2_655
N4 Zn1 1.978(4) 2_655
Zn1 N4 1.978(4) 2_655
Zn1 N3 1.993(4) 2_655
C35 N5 1.333(6) .
C35 C36 1.405(7) .
C35 H35 0.9300 .
C36 C37 1.353(8) .
C36 H36 0.9300 .
C37 C38 1.415(6) .
C37 H37 0.9300 .
C38 C39 1.395(7) .
C38 N5 1.407(6) .
C39 C40 1.401(6) .
C39 C44 1.493(6) .
C40 N6 1.389(6) .
C40 C41 1.431(7) .
C41 C42 1.371(7) .
C41 H41 0.9300 .
C42 C43 1.412(7) .
C42 H42 0.9300 .
C43 N6 1.352(6) .
C43 C52 1.441(6) .
C44 C45 1.386(8) .
C44 C49 1.391(7) .
C45 C46 1.403(7) .
C45 H45 0.9300 .
C46 C47 1.383(8) .
C46 H46 0.9300 .
C47 C48 1.386(8) .
C47 C50 1.501(7) .
C48 C49 1.385(7) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 O5 1.197(8) .
C50 O6 1.316(8) .
C51 O6 1.445(7) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N7 1.358(6) .
C52 C53 1.408(6) .
C53 C54 1.379(8) .
C53 H53 0.9300 .
C54 C55 1.409(7) .
C54 H54 0.9300 .
C55 C56 1.388(7) .
C55 N7 1.392(5) .
C56 C57 1.397(8) .
C56 C61 1.501(6) .
C57 N8 1.396(6) .
C57 C58 1.430(8) .
C58 C59 1.383(9) .
C58 H58 0.9300 .
C59 C60 1.401(8) .
C59 H59 0.9300 .
C60 N8 1.334(7) .
C60 H60 0.9300 .
C61 C66 1.371(7) .
C61 C62A 1.39(2) .
C61 C62B 1.40(3) .
C62A C63A 1.41(3) .
C62A H62A 0.9300 .
C63A C64 1.404(18) .
C63A H63A 0.9300 .
C62B C63B 1.42(3) .
C62B H62B 0.9300 .
C63B C64 1.39(2) .
C63B H63B 0.9300 .
C64 C65 1.351(8) .
C64 C67 1.500(7) .
C65 C66 1.388(7) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 O7 1.180(7) .
C67 O8 1.313(7) .
C68 O8 1.429(7) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 N9 1.321(7) .
C69 C70 1.415(8) .
C69 H69 0.9300 .
C70 C71 1.360(8) .
C70 H70 0.9300 .
C71 C72 1.428(8) .
C71 H71 0.9300 .
C72 N9 1.389(6) .
C72 C73 1.404(7) .
C73 C74 1.409(7) .
C73 C78 1.480(6) .
C74 N10 1.388(6) .
C74 C75 1.425(7) .
C75 C76 1.369(7) .
C75 H75 0.9300 .
C76 C77 1.408(7) .
C76 H76 0.9300 .
C77 N10 1.339(6) .
C77 C86 1.458(6) .
C78 C79 1.390(8) .
C78 C83 1.396(8) .
C79 C80 1.402(8) .
C79 H79 0.9300 .
C80 C81 1.381(9) .
C80 H80 0.9300 .
C81 C82 1.378(8) .
C81 C84 1.492(8) .
C82 C83 1.402(7) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 O9 1.184(8) .
C84 O10 1.337(8) .
C85 O10 1.420(7) .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 N11 1.353(6) .
C86 C87 1.393(7) .
C87 C88 1.378(7) .
C87 H87 0.9300 .
C88 C89 1.431(7) .
C88 H88 0.9300 .
C89 N11 1.391(6) .
C89 C90 1.409(7) .
C90 C91 1.386(7) .
C90 C95 1.499(6) .
C91 N12 1.398(6) .
C91 C92 1.419(7) .
C92 C93 1.362(8) .
C92 H92 0.9300 .
C93 C94 1.412(7) .
C93 H93 0.9300 .
C94 N12 1.334(6) .
C94 H94 0.9300 .
C95 C96 1.385(7) .
C95 C100 1.400(7) .
C96 C97 1.377(7) .
C96 H96 0.9300 .
C97 C98 1.379(8) .
C97 H97 0.9300 .
C98 C99 1.378(9) .
C98 C101 1.501(7) .
C99 C100 1.387(7) .
C99 H99 0.9300 .
C100 H100 0.9300 .
C101 O11 1.183(8) .
C101 O12 1.271(8) .
C102 O12 1.486(9) .
C102 H10A 0.9600 .
C102 H10B 0.9600 .
C102 H10C 0.9600 .
N5 Zn2 1.981(4) .
N6 Zn2 1.999(4) .
N7 Zn3 1.990(4) .
N8 Zn3 1.994(4) .
N9 Zn2 1.989(4) .
N10 Zn2 1.994(4) .
N11 Zn3 1.990(4) .
N12 Zn3 1.988(4) .
