#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:11:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348658.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_4348658
loop_
_publ_author_name
'Hu, Yong'
'Zhang, Lei'
'Chang, Fei-Fan'
'Zhao, Pei-Chen'
'Feng, Gen-Feng'
'Zhang, Kun'
'Huang, Wei'
_publ_section_title
;
 Construction of Chiral [4 + 4] and [2 + 2] Schiff-Base Macrocyclic
 Zinc(II) Complexes Influenced by Counterions and Pendant Arms.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8260
_journal_page_last               8262
_journal_paper_doi               10.1021/acs.inorgchem.6b01493
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C120 H120 Cl12 N12 O12 Zn4'
_chemical_formula_sum            'C120 H120 Cl12 N12 O12 Zn4'
_chemical_formula_weight         2609.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 121.729(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.409(4)
_cell_length_b                   16.0452(15)
_cell_length_c                   30.388(3)
_cell_measurement_reflns_used    5347
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.901
_cell_measurement_theta_min      2.310
_cell_volume                     13440(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0618
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.477
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11819
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0949P)²+4.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6514
_reflns_number_total             11819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01493_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        13440(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348658
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.906
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.38430(2) 0.30160(4) 0.10841(3) 0.0435(2) Uani 1 1 d . . .
Zn2 Zn 0.57958(2) -0.06392(4) 0.19178(3) 0.0498(2) Uani 1 1 d . . .
C1 C 0.32339(19) 0.1692(3) 0.1172(2) 0.0428(13) Uani 1 1 d . . .
C2 C 0.2793(2) 0.2130(3) 0.0877(2) 0.0481(14) Uani 1 1 d . . .
C3 C 0.2355(2) 0.1738(4) 0.0741(2) 0.0539(16) Uani 1 1 d . . .
H3 H 0.2066 0.2033 0.0553 0.065 Uiso 1 1 calc R U .
C4 C 0.23433(19) 0.0931(4) 0.0881(2) 0.0491(15) Uani 1 1 d . . .
C5 C 0.27705(19) 0.0487(3) 0.1160(2) 0.0452(14) Uani 1 1 d . . .
H5 H 0.2763 -0.0063 0.1252 0.054 Uiso 1 1 calc R U .
C6 C 0.32054(17) 0.0855(3) 0.1301(2) 0.0387(13) Uani 1 1 d . . .
C7 C 0.2767(2) 0.2995(4) 0.0732(3) 0.068(2) Uani 1 1 d . . .
H7 H 0.2466 0.3253 0.0575 0.082 Uiso 1 1 calc R U .
C8 C 0.3094(12) 0.443(2) 0.0824(10) 0.069(7) Uani 0.5 1 d . . P
H8 H 0.3144 0.4667 0.1146 0.083 Uiso 0.5 1 d R U P
C9 C 0.3488(5) 0.4691(8) 0.0668(5) 0.043(3) Uani 0.5 1 d . . P
H9 H 0.3419 0.4480 0.0334 0.051 Uiso 0.5 1 d R U P
C10 C 0.3474(3) 0.5633(4) 0.0711(3) 0.099(3) Uani 1 1 d . U .
H10A H 0.3591 0.5878 0.0508 0.119 Uiso 1 1 d R U .
H10B H 0.3689 0.5797 0.1065 0.119 Uiso 1 1 d R U .
C11 C 0.3000(6) 0.5946(11) 0.0182(7) 0.057(4) Uani 0.5 1 d . . P
H11A H 0.2984 0.6547 0.0143 0.068 Uiso 0.5 1 d R U P
H11B H 0.2968 0.5692 -0.0121 0.068 Uiso 0.5 1 d R U P
C12 C 0.2596(10) 0.562(2) 0.0296(10) 0.064(7) Uani 0.5 1 d . . P
H12A H 0.2283 0.5847 0.0041 0.077 Uiso 0.5 1 d R U P
H12B H 0.2676 0.5815 0.0633 0.077 Uiso 0.5 1 d R U P
C13 C 0.2576(2) 0.4642(4) 0.0290(3) 0.071(2) Uani 1 1 d . . .
H13A H 0.2395 0.4481 0.0444 0.085 Uiso 1 1 d R U .
H13B H 0.2406 0.4441 -0.0060 0.085 Uiso 1 1 d R U .
C14 C 0.4321(2) 0.4705(4) 0.1427(3) 0.068(2) Uani 1 1 d . . .
H14 H 0.4304 0.5283 0.1400 0.082 Uiso 1 1 calc R U .
C15 C 0.47862(19) 0.4348(3) 0.1787(2) 0.0448(14) Uani 1 1 d . . .
C16 C 0.4868(2) 0.3480(3) 0.1875(2) 0.0412(13) Uani 1 1 d . . .
C17 C 0.53579(19) 0.3218(3) 0.2227(2) 0.0415(13) Uani 1 1 d . . .
C18 C 0.5725(2) 0.3795(3) 0.2486(2) 0.0459(14) Uani 1 1 d . . .
H18 H 0.6039 0.3617 0.2722 0.055 Uiso 1 1 calc R U .
C19 C 0.5625(2) 0.4634(3) 0.2395(2) 0.0494(15) Uani 1 1 d . . .
C20 C 0.5166(2) 0.4909(3) 0.2046(2) 0.0520(15) Uani 1 1 d . . .
H20 H 0.5108 0.5477 0.1982 0.062 Uiso 1 1 calc R U .
C21 C 0.54643(19) 0.2302(3) 0.2306(2) 0.0412(13) Uani 1 1 d . . .
H21A H 0.5181 0.2015 0.2260 0.049 Uiso 1 1 calc R U .
H21B H 0.5728 0.2209 0.2660 0.049 Uiso 1 1 calc R U .
C22 C 0.51978(19) 0.2043(3) 0.1386(2) 0.0457(14) Uani 1 1 d . . .
H22A H 0.4895 0.1855 0.1345 0.055 Uiso 1 1 calc R U .
H22B H 0.5165 0.2630 0.1298 0.055 Uiso 1 1 calc R U .
C23 C 0.5296(2) 0.1563(3) 0.1028(2) 0.0464(14) Uani 1 1 d . . .
C24 C 0.5407(2) 0.0699(4) 0.1130(2) 0.0468(14) Uani 1 1 d . . .
C25 C 0.5511(2) 0.0261(4) 0.0804(3) 0.0591(17) Uani 1 1 d . . .
C26 C 0.5496(3) 0.0681(4) 0.0383(3) 0.075(2) Uani 1 1 d . . .
H26 H 0.5556 0.0390 0.0157 0.090 Uiso 1 1 calc R U .
C27 C 0.5394(3) 0.1516(4) 0.0313(3) 0.072(2) Uani 1 1 d . . .
C28 C 0.5297(2) 0.1961(4) 0.0628(2) 0.0583(16) Uani 1 1 d . . .
H28 H 0.5232 0.2528 0.0574 0.070 Uiso 1 1 calc R U .
C29 C 0.5634(3) -0.0606(4) 0.0851(3) 0.085(3) Uani 1 1 d . . .
H29 H 0.5653 -0.0852 0.0586 0.102 Uiso 1 1 calc R U .
C30 C 0.6005(9) -0.1860(10) 0.1361(9) 0.071(5) Uani 0.5 1 d . . P
H30 H 0.6348 -0.1772 0.1625 0.085 Uiso 0.5 1 d R U P
C31 C 0.5767(10) -0.2360(12) 0.1536(12) 0.079(6) Uani 0.5 1 d . . P
H31 H 0.5424 -0.2432 0.1267 0.095 Uiso 0.5 1 d R U P
C32 C 0.6069(4) -0.3243(5) 0.1749(4) 0.120(3) Uani 1 1 d . U .
H32A H 0.5740 -0.3440 0.1572 0.144 Uiso 1 1 d R U .
H32B H 0.6244 -0.3472 0.2092 0.144 Uiso 1 1 d R U .
C33 C 0.6362(9) -0.3499(12) 0.1455(8) 0.120(3) Uani 0.5 1 d . U P
H33C H 0.6456 -0.4081 0.1498 0.145 Uiso 0.5 1 d R U P
H33D H 0.6652 -0.3161 0.1589 0.145 Uiso 0.5 1 d R U P
C34 C 0.5921(9) -0.3284(12) 0.0856(9) 0.118(3) Uani 0.5 1 d . U P
H34A H 0.5607 -0.3539 0.0731 0.141 Uiso 0.5 1 d R U P
H34B H 0.6046 -0.3475 0.0646 0.141 Uiso 0.5 1 d R U P
C35 C 0.5958(4) -0.2273(5) 0.0866(4) 0.118(3) Uani 1 1 d . U .
H35A H 0.5621 -0.2326 0.0603 0.141 Uiso 1 1 d R U .
H35B H 0.6119 -0.1953 0.0733 0.141 Uiso 1 1 d R U .
C36 C 0.5760(3) -0.2326(4) 0.2329(3) 0.073(2) Uani 1 1 d . . .
H36 H 0.5779 -0.2904 0.2322 0.088 Uiso 1 1 calc R U .
C37 C 0.5650(2) -0.1973(3) 0.2691(2) 0.0439(13) Uani 1 1 d . . .
C38 C 0.55938(17) -0.1092(3) 0.2741(2) 0.0385(13) Uani 1 1 d . . .
C39 C 0.55319(18) -0.0838(3) 0.3148(2) 0.0391(13) Uani 1 1 d . . .
C40 C 0.54779(19) -0.1414(3) 0.3448(2) 0.0425(13) Uani 1 1 d . . .
H40 H 0.5420 -0.1232 0.3701 0.051 Uiso 1 1 calc R U .
C41 C 0.5507(2) -0.2255(3) 0.3382(2) 0.0468(14) Uani 1 1 d . . .
C42 C 0.5603(2) -0.2523(3) 0.3016(2) 0.0488(15) Uani 1 1 d . . .
H42 H 0.5637 -0.3092 0.2984 0.059 Uiso 1 1 calc R U .
C43 C 0.3753(2) 0.0120(4) 0.0867(2) 0.0498(15) Uani 1 1 d . . .
H43A H 0.3430 0.0355 0.0666 0.060 Uiso 1 1 calc R U .
H43B H 0.3719 -0.0478 0.0883 0.060 Uiso 1 1 calc R U .
C44 C 0.4019(2) 0.0294(4) 0.0588(3) 0.0555(16) Uani 1 1 d . . .
H44A H 0.4091 0.0884 0.0607 0.067 Uiso 1 1 calc R U .
H44B H 0.4324 -0.0010 0.0755 0.067 Uiso 1 1 calc R U .
C45 C 0.3713(3) 0.0032(5) 0.0034(3) 0.076(2) Uani 1 1 d . . .
C46 C 0.3592(4) -0.0809(6) -0.0089(4) 0.113(3) Uani 1 1 d . . .
H46 H 0.3704 -0.1213 0.0168 0.136 Uiso 1 1 calc R U .
C47 C 0.3298(7) -0.1019(9) -0.0609(6) 0.183(7) Uani 1 1 d . U .
H47 H 0.3183 -0.1562 -0.0698 0.219 Uiso 1 1 calc R U .
C48 C 0.3185(8) -0.0498(13) -0.0958(6) 0.219(9) Uani 1 1 d . U .
C49 C 0.3262(6) 0.0324(9) -0.0876(4) 0.176(6) Uani 1 1 d . U .
H49 H 0.3132 0.0700 -0.1149 0.211 Uiso 1 1 calc R U .
C50 C 0.3544(4) 0.0594(6) -0.0366(4) 0.097(3) Uani 1 1 d . . .
H50 H 0.3618 0.1156 -0.0296 0.116 Uiso 1 1 calc R U .
C51 C 0.60739(18) 0.2273(4) 0.2028(2) 0.0477(14) Uani 1 1 d . . .
H51A H 0.6132 0.2036 0.1772 0.057 Uiso 1 1 calc R U .
H51B H 0.6040 0.2871 0.1973 0.057 Uiso 1 1 calc R U .
C52 C 0.6512(2) 0.2105(4) 0.2560(3) 0.0597(17) Uani 1 1 d . . .
H52A H 0.6465 0.2349 0.2822 0.072 Uiso 1 1 calc R U .
H52B H 0.6557 0.1509 0.2620 0.072 Uiso 1 1 calc R U .
C53 C 0.6941(3) 0.2474(7) 0.2589(4) 0.123(2) Uani 1 1 d . U .
C54 C 0.7118(3) 0.3178(7) 0.2637(4) 0.134(2) Uani 1 1 d . U .
H54 H 0.6984 0.3573 0.2750 0.161 Uiso 1 1 calc R U .
C55 C 0.7461(3) 0.3500(7) 0.2561(4) 0.126(2) Uani 1 1 d . U .
H55 H 0.7550 0.4059 0.2627 0.151 Uiso 1 1 calc R U .
C56 C 0.7665(4) 0.2994(8) 0.2390(5) 0.145(2) Uani 1 1 d . U .
C57 C 0.7545(4) 0.2112(8) 0.2342(5) 0.161(3) Uani 1 1 d . U .
H57 H 0.7704 0.1715 0.2260 0.193 Uiso 1 1 calc R U .
C58 C 0.7184(4) 0.1910(8) 0.2426(5) 0.160(3) Uani 1 1 d . U .
H58 H 0.7083 0.1356 0.2373 0.191 Uiso 1 1 calc R U .
C59 C 0.44894(18) 0.0084(3) 0.1762(2) 0.0407(13) Uani 1 1 d . . .
H59A H 0.4641 0.0372 0.2091 0.049 Uiso 1 1 calc R U .
H59B H 0.4691 0.0168 0.1617 0.049 Uiso 1 1 calc R U .
C60 C 0.36688(19) 0.0374(3) 0.1615(2) 0.0432(13) Uani 1 1 d . . .
H60A H 0.3593 -0.0211 0.1618 0.052 Uiso 1 1 calc R U .
H60B H 0.3838 0.0573 0.1970 0.052 Uiso 1 1 calc R U .
C8' C 0.3063(9) 0.4270(15) 0.0588(10) 0.072(7) Uani 0.5 1 d . . P
H8' H 0.3159 0.4213 0.0332 0.086 Uiso 0.5 1 d R U P
C9' C 0.3425(7) 0.4721(10) 0.0936(8) 0.089(5) Uani 0.5 1 d . U P
H9' H 0.3377 0.4809 0.1225 0.107 Uiso 0.5 1 d R U P
C11' C 0.2917(9) 0.5989(11) 0.0467(9) 0.106(8) Uani 0.5 1 d . . P
H11C H 0.2844 0.6005 0.0739 0.127 Uiso 0.5 1 calc R U P
H11D H 0.2898 0.6554 0.0346 0.127 Uiso 0.5 1 calc R U P
C12' C 0.2581(13) 0.5520(18) 0.0074(10) 0.085(10) Uani 0.5 1 d . . P
H12C H 0.2660 0.5471 -0.0192 0.102 Uiso 0.5 1 calc R U P
H12D H 0.2264 0.5778 -0.0077 0.102 Uiso 0.5 1 calc R U P
C30' C 0.5688(7) -0.2022(12) 0.1166(7) 0.060(4) Uani 0.5 1 d . . P
H30' H 0.5364 -0.2261 0.1030 0.072 Uiso 0.5 1 d R U P
C31' C 0.6087(7) -0.2296(12) 0.1753(8) 0.061(5) Uani 0.5 1 d . . P
H31' H 0.6415 -0.2083 0.1884 0.073 Uiso 0.5 1 d R U P
C33' C 0.5981(10) -0.3636(11) 0.1202(10) 0.123(3) Uani 0.5 1 d . U P
H33A H 0.6170 -0.4144 0.1283 0.148 Uiso 0.5 1 d R U P
H33B H 0.5643 -0.3768 0.0958 0.148 Uiso 0.5 1 d R U P
C34' C 0.6200(10) -0.3105(11) 0.1016(10) 0.120(3) Uani 0.5 1 d . U P
H34C H 0.6183 -0.3367 0.0719 0.144 Uiso 0.5 1 d R U P
H34D H 0.6542 -0.3025 0.1270 0.144 Uiso 0.5 1 d R U P
Cl1 Cl 0.17961(5) 0.04467(11) 0.06986(7) 0.0700(5) Uani 1 1 d . . .
Cl2 Cl 0.61005(6) 0.53519(9) 0.27400(7) 0.0661(5) Uani 1 1 d . . .
Cl3 Cl 0.54153(11) 0.20248(14) -0.01906(9) 0.1156(9) Uani 1 1 d . . .
Cl4 Cl 0.54297(7) -0.29725(9) 0.37643(6) 0.0633(5) Uani 1 1 d . . .
Cl5 Cl 0.38620(7) 0.25949(11) 0.03779(6) 0.0754(5) Uani 1 1 d . . .
Cl6 Cl 0.65846(8) -0.01609(16) 0.23953(15) 0.1555(14) Uani 1 1 d . . .
N1 N 0.31254(19) 0.3435(3) 0.0802(2) 0.0677(16) Uani 1 1 d . . .
N2 N 0.39249(18) 0.4300(3) 0.1141(2) 0.0716(17) Uani 1 1 d . . .
N3 N 0.56012(15) 0.1927(3) 0.19390(17) 0.0409(11) Uani 1 1 d . . .
N4 N 0.5718(3) -0.1060(3) 0.1230(3) 0.091(2) Uani 1 1 d . . .
N5 N 0.5836(2) -0.1916(3) 0.2014(2) 0.0767(19) Uani 1 1 d . . .
N6 N 0.39966(14) 0.0462(3) 0.14016(17) 0.0397(11) Uani 1 1 d . . .
O1 O 0.36654(12) 0.2008(2) 0.13414(14) 0.0465(9) Uani 1 1 d . . .
H1A H 0.3826 0.1611 0.1318 0.070 Uiso 1 1 d R U .
O2 O 0.45307(12) 0.2912(2) 0.16725(14) 0.0431(9) Uani 1 1 d . . .
O3 O 0.54131(14) 0.0372(2) 0.15284(16) 0.0506(10) Uani 1 1 d . . .
H3A H 0.5243 0.0607 0.1631 0.076 Uiso 1 1 d R U .
O4 O 0.55919(12) -0.0534(2) 0.24274(14) 0.0427(9) Uani 1 1 d . . .
O5 O 0.2901(8) -0.0785(8) -0.1440(4) 0.403(13) Uani 1 1 d . . .
H5A H 0.2809 -0.0461 -0.1697 0.612 Uiso 1 1 d R U .
O6 O 0.8021(3) 0.3216(7) 0.2270(4) 0.247(6) Uani 1 1 d . . .
H6A H 0.8029 0.3744 0.2256 0.370 Uiso 1 1 d R U .
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'
Cl Cl 0.1484 0.1585 '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
O2 Zn1 O1 89.87(14) . .
O2 Zn1 N2 88.55(17) . .
O1 Zn1 N2 145.0(2) . .
O2 Zn1 N1 149.02(19) . .
O1 Zn1 N1 86.28(17) . .
N2 Zn1 N1 77.5(2) . .
O2 Zn1 Cl5 104.34(11) . .
O1 Zn1 Cl5 106.44(12) . .
N2 Zn1 Cl5 107.85(19) . .
N1 Zn1 Cl5 106.24(17) . .
O4 Zn2 O3 92.00(14) . .
O4 Zn2 N5 89.81(17) . .
O3 Zn2 N5 149.2(2) . .
O4 Zn2 N4 153.7(2) . .
O3 Zn2 N4 87.69(19) . .
N5 Zn2 N4 77.6(2) . .
O4 Zn2 Cl6 101.20(14) . .
O3 Zn2 Cl6 103.80(14) . .
N5 Zn2 Cl6 105.9(2) . .
N4 Zn2 Cl6 104.4(2) . .
O1 C1 C2 124.8(5) . .
O1 C1 C6 118.0(4) . .
C2 C1 C6 117.2(5) . .
C3 C2 C1 119.6(5) . .
C3 C2 C7 117.1(5) . .
C1 C2 C7 123.2(5) . .
C4 C3 C2 121.5(5) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 119.7(5) . .
C3 C4 Cl1 120.9(4) . .
C5 C4 Cl1 119.4(5) . .
C6 C5 C4 120.2(5) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 121.8(5) . .
C5 C6 C60 119.8(5) . .
C1 C6 C60 118.4(4) . .
N1 C7 C2 125.4(5) . .
N1 C7 H7 117.3 . .
C2 C7 H7 117.3 . .
N1 C8 C9 99.6(16) . .
N1 C8 C13 102.5(17) . .
C9 C8 C13 102.2(16) . .
N1 C8 H8 116.4 . .
C9 C8 H8 116.7 . .
C13 C8 H8 116.8 . .
N1 C8 H9' 120.1 . .
C9 C8 H9' 82.7 . .
C13 C8 H9' 135.9 . .
C10 C9 N2 112.5(9) . .
C10 C9 C8 99.6(13) . .
N2 C9 C8 95.9(13) . .
C10 C9 H9 115.6 . .
N2 C9 H9 115.3 . .
C8 C9 H9 115.3 . .
C10 C9 H8' 128.2 . .
N2 C9 H8' 118.6 . .
C8 C9 H8' 68.0 . .
H9 C9 H8' 47.3 . .
C9 C10 C11 106.2(9) . .
C9 C10 C11' 112.2(10) . .
C11 C10 C9' 115.9(9) . .
C11' C10 C9' 99.8(13) . .
C9 C10 H10A 108.2 . .
C11 C10 H10A 73.9 . .
C11' C10 H10A 106.1 . .
C9' C10 H10A 141.3 . .
C9 C10 H10B 109.4 . .
C11 C10 H10B 141.4 . .
C11' C10 H10B 112.7 . .
C9' C10 H10B 87.2 . .
H10A C10 H10B 108.0 . .
C12 C11 C10 98.0(14) . .
C12 C11 H11A 110.9 . .
C10 C11 H11A 113.0 . .
C12 C11 H11B 112.2 . .
C10 C11 H11B 112.9 . .
H11A C11 H11B 109.5 . .
C13 C12 C11 111.2(17) . .
C13 C12 H12A 110.7 . .
C11 C12 H12A 109.2 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.6 . .
C8' C13 C12' 112.3(18) . .
C8' C13 C12 111.9(14) . .
C12' C13 C8 111.7(17) . .
C12 C13 C8 100.3(15) . .
C8' C13 H13A 108.9 . .
C12' C13 H13A 126.5 . .
C12 C13 H13A 107.3 . .
C8 C13 H13A 91.9 . .
C8' C13 H13B 110.6 . .
C12' C13 H13B 88.0 . .
C12 C13 H13B 110.1 . .
C8 C13 H13B 135.9 . .
H13A C13 H13B 107.9 . .
N2 C14 C15 126.1(6) . .
N2 C14 H14 116.9 . .
C15 C14 H14 116.9 . .
C20 C15 C16 120.6(5) . .
C20 C15 C14 115.8(5) . .
C16 C15 C14 123.5(5) . .
O2 C16 C15 124.9(5) . .
O2 C16 C17 118.2(5) . .
C15 C16 C17 116.9(5) . .
C18 C17 C16 120.9(5) . .
C18 C17 C21 120.6(5) . .
C16 C17 C21 118.5(5) . .
C19 C18 C17 119.9(5) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 121.0(5) . .
C20 C19 Cl2 120.3(4) . .
C18 C19 Cl2 118.7(4) . .
C19 C20 C15 120.5(5) . .
C19 C20 H20 119.7 . .
C15 C20 H20 119.7 . .
C17 C21 N3 113.6(4) . .
C17 C21 H21A 108.9 . .
N3 C21 H21A 108.9 . .
C17 C21 H21B 108.9 . .
N3 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C23 C22 N3 110.9(4) . .
C23 C22 H22A 109.5 . .
N3 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
N3 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C28 C23 C24 121.8(5) . .
C28 C23 C22 120.2(5) . .
C24 C23 C22 117.9(5) . .
O3 C24 C25 124.4(5) . .
O3 C24 C23 118.0(5) . .
C25 C24 C23 117.6(5) . .
C24 C25 C26 119.7(6) . .
C24 C25 C29 125.1(6) . .
C26 C25 C29 115.2(6) . .
C27 C26 C25 119.4(6) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C28 C27 C26 122.2(6) . .
C28 C27 Cl3 119.8(5) . .
C26 C27 Cl3 118.0(5) . .
C27 C28 C23 119.3(6) . .
C27 C28 H28 120.4 . .
C23 C28 H28 120.4 . .
N4 C29 C25 124.5(6) . .
N4 C29 H29 117.7 . .
C25 C29 H29 117.7 . .
C31 C30 N4 101.7(16) . .
C31 C30 C35 109.0(18) . .
N4 C30 C35 111.6(14) . .
C31 C30 H30 112.8 . .
N4 C30 H30 111.7 . .
C35 C30 H30 109.8 . .
C31 C30 H31' 79.4 . .
N4 C30 H31' 124.7 . .
C35 C30 H31' 120.2 . .
C30 C31 N5 105.1(18) . .
C30 C31 C32 108.1(16) . .
N5 C31 C32 105.6(17) . .
C30 C31 H31 111.1 . .
N5 C31 H31 112.6 . .
C32 C31 H31 113.8 . .
C30 C31 H30' 84.2 . .
N5 C31 H30' 125.1 . .
C32 C31 H30' 122.9 . .
C31' C32 C33' 112.0(11) . .
C31 C32 C33' 100.4(13) . .
C31' C32 C33 102.8(11) . .
C31 C32 C33 113.0(10) . .
C31' C32 H32A 111.1 . .
C31 C32 H32A 78.9 . .
C33' C32 H32A 76.1 . .
C33 C32 H32A 113.4 . .
C31' C32 H32B 112.0 . .
C31 C32 H32B 130.1 . .
C33' C32 H32B 129.5 . .
C33 C32 H32B 108.2 . .
H32A C32 H32B 109.3 . .
C34 C33 C32 97.6(15) . .
C34 C33 H33C 112.2 . .
C32 C33 H33C 112.9 . .
C34 C33 H33D 115.7 . .
C32 C33 H33D 109.7 . .
H33C C33 H33D 108.5 . .
C34 C33 H33A 75.3 . .
C32 C33 H33A 97.8 . .
H33D C33 H33A 147.9 . .
C34 C33 H34D 73.6 . .
C32 C33 H34D 128.5 . .
H33C C33 H34D 117.4 . .
H33A C33 H34D 126.6 . .
C35 C34 C33 100.0(15) . .
C35 C34 H34A 118.7 . .
C33 C34 H34A 117.7 . .
C35 C34 H34B 106.0 . .
C33 C34 H34B 103.8 . .
H34A C34 H34B 109.1 . .
C35 C34 H33B 128.7 . .
C33 C34 H33B 85.5 . .
H34B C34 H33B 122.3 . .
C35 C34 H34C 93.6 . .
C33 C34 H34C 89.9 . .
H34A C34 H34C 129.9 . .
H33B C34 H34C 137.7 . .
C34' C35 C30 108.3(12) . .
C30 C35 C34 114.0(11) . .
C34' C35 H35A 111.1 . .
C30 C35 H35A 109.1 . .
C34 C35 H35A 81.6 . .
C34' C35 H35B 107.0 . .
C30 C35 H35B 112.1 . .
C34 C35 H35B 125.3 . .
H35A C35 H35B 109.2 . .
N5 C36 C37 126.0(6) . .
N5 C36 H36 117.0 . .
C37 C36 H36 117.0 . .
C42 C37 C36 117.1(5) . .
C42 C37 C38 118.8(5) . .
C36 C37 C38 124.1(5) . .
O4 C38 C39 119.6(4) . .
O4 C38 C37 123.2(5) . .
C39 C38 C37 117.2(5) . .
C40 C39 C38 120.9(5) . .
C40 C39 C59 120.3(5) . 2_655
C38 C39 C59 118.8(5) . 2_655
C39 C40 C41 121.4(5) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
C42 C41 C40 119.3(5) . .
C42 C41 Cl4 120.4(4) . .
C40 C41 Cl4 120.3(4) . .
C41 C42 C37 122.1(5) . .
C41 C42 H42 119.0 . .
C37 C42 H42 119.0 . .
N6 C43 C44 114.3(5) . .
N6 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
N6 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C45 C44 C43 110.0(5) . .
C45 C44 H44A 109.7 . .
C43 C44 H44A 109.7 . .
C45 C44 H44B 109.7 . .
C43 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
C50 C45 C46 118.1(8) . .
C50 C45 C44 122.1(7) . .
C46 C45 C44 119.8(8) . .
C47 C46 C45 117.7(11) . .
C47 C46 H46 121.1 . .
C45 C46 H46 121.1 . .
C48 C47 C46 121.6(14) . .
C48 C47 H47 119.2 . .
C46 C47 H47 119.2 . .
C47 C48 O5 115.3(18) . .
C47 C48 C49 124.0(14) . .
O5 C48 C49 119.7(18) . .
C48 C49 C50 117.5(13) . .
C48 C49 H49 121.2 . .
C50 C49 H49 121.2 . .
C45 C50 C49 120.3(9) . .
C45 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C52 C51 N3 114.8(5) . .
C52 C51 H51A 108.6 . .
N3 C51 H51A 108.6 . .
C52 C51 H51B 108.6 . .
N3 C51 H51B 108.6 . .
H51A C51 H51B 107.5 . .
C53 C52 C51 108.6(6) . .
C53 C52 H52A 110.0 . .
C51 C52 H52A 110.0 . .
C53 C52 H52B 110.0 . .
C51 C52 H52B 110.0 . .
H52A C52 H52B 108.3 . .
C54 C53 C58 108.0(9) . .
C54 C53 C52 137.6(10) . .
C58 C53 C52 113.3(9) . .
C53 C54 C55 134.4(12) . .
C53 C54 H54 112.8 . .
C55 C54 H54 112.8 . .
C56 C55 C54 117.4(11) . .
C56 C55 H55 121.3 . .
C54 C55 H55 121.3 . .
C55 C56 O6 126.1(11) . .
C55 C56 C57 118.6(10) . .
O6 C56 C57 115.2(11) . .
C58 C57 C56 115.0(12) . .
C58 C57 H57 122.5 . .
C56 C57 H57 122.5 . .
C57 C58 C53 126.2(12) . .
C57 C58 H58 116.9 . .
C53 C58 H58 116.9 . .
N6 C59 C39 113.1(4) . 2_655
N6 C59 H59A 109.0 . .
C39 C59 H59A 109.0 2_655 .
N6 C59 H59B 109.0 . .
C39 C59 H59B 109.0 2_655 .
H59A C59 H59B 107.8 . .
C6 C60 N6 111.7(4) . .
C6 C60 H60A 109.3 . .
N6 C60 H60A 109.3 . .
C6 C60 H60B 109.3 . .
N6 C60 H60B 109.3 . .
H60A C60 H60B 107.9 . .
C9' C8' N1 107.1(18) . .
C9' C8' C13 119(2) . .
N1 C8' C13 119.9(19) . .
C9' C8' H8' 99.8 . .
N1 C8' H8' 103.9 . .
C13 C8' H8' 103.5 . .
C8' C9' N2 112.8(17) . .
C8' C9' C10 113.3(17) . .
N2 C9' C10 104.0(15) . .
C8' C9' H8 78.9 . .
N2 C9' H8 126.9 . .
C10 C9' H8 118.8 . .
C8' C9' H9' 107.9 . .
N2 C9' H9' 109.2 . .
C10 C9' H9' 109.6 . .
C12' C11' C10 113(2) . .
C12' C11' H11A 94.7 . .
C10 C11' H11A 89.9 . .
C12' C11' H12B 80.6 . .
C10 C11' H12B 123.2 . .
H11A C11' H12B 145.9 . .
C12' C11' H11C 109.0 . .
C10 C11' H11C 109.0 . .
H11A C11' H11C 139.6 . .
C12' C11' H11D 109.0 . .
C10 C11' H11D 109.0 . .
H12B C11' H11D 118.0 . .
H11C C11' H11D 107.8 . .
C11' C12' C13 108(2) . .
C11' C12' H12A 94.5 . .
C13 C12' H12A 106.2 . .
C11' C12' H12C 110.0 . .
C13 C12' H12C 110.0 . .
H12A C12' H12C 126.0 . .
C11' C12' H12D 110.0 . .
C13 C12' H12D 110.0 . .
H12C C12' H12D 108.4 . .
N4 C30' C31' 99.8(13) . .
N4 C30' H31 120.3 . .
C31' C30' H31 80.7 . .
N4 C30' H30' 115.1 . .
C31' C30' H30' 114.7 . .
C32 C31' N5 112.0(14) . .
C32 C31' C30' 104.9(15) . .
N5 C31' C30' 97.3(12) . .
C32 C31' H30 129.1 . .
N5 C31' H30 118.2 . .
C30' C31' H30 77.1 . .
C32 C31' H31' 112.4 . .
N5 C31' H31' 114.2 . .
C30' C31' H31' 114.9 . .
C34' C33' C32 108.5(17) . .
C34' C33' H33C 87.5 . .
C32 C33' H33C 89.9 . .
C34' C33' H34A 82.1 . .
C32 C33' H34A 128.5 . .
H33C C33' H34A 141.6 . .
C34' C33' H33A 103.2 . .
C32 C33' H33A 108.2 . .
H34A C33' H33A 118.4 . .
C34' C33' H33B 115.4 . .
C32 C33' H33B 112.4 . .
H33C C33' H33B 138.3 . .
H33A C33' H33B 108.6 . .
C33' C34' C35 111.7(17) . .
C33' C34' H33D 83.8 . .
C35 C34' H33D 114.8 . .
C33' C34' H34B 91.8 . .
C35 C34' H34B 106.4 . .
H33D C34' H34B 137.2 . .
C33' C34' H34C 108.5 . .
C35 C34' H34C 109.9 . .
H33D C34' H34C 124.5 . .
C33' C34' H34D 111.5 . .
C35 C34' H34D 108.7 . .
H34B C34' H34D 125.7 . .
H34C C34' H34D 106.4 . .
C7 N1 C8' 122.3(11) . .
C7 N1 C8 119.1(13) . .
C7 N1 Zn1 126.8(4) . .
C8' N1 Zn1 109.7(11) . .
C8 N1 Zn1 112.2(13) . .
C14 N2 C9 122.2(7) . .
C14 N2 C9' 120.8(8) . .
C14 N2 Zn1 126.7(4) . .
C9 N2 Zn1 108.4(6) . .
C9' N2 Zn1 109.7(7) . .
C22 N3 C51 111.0(4) . .
C22 N3 C21 110.6(4) . .
C51 N3 C21 112.4(4) . .
C29 N4 C30 122.6(8) . .
C29 N4 C30' 119.3(9) . .
C29 N4 Zn2 125.5(5) . .
C30 N4 Zn2 106.1(8) . .
C30' N4 Zn2 114.5(7) . .
C36 N5 C31 118.7(9) . .
C36 N5 C31' 122.8(9) . .
C36 N5 Zn2 126.2(4) . .
C31 N5 Zn2 111.3(9) . .
C31' N5 Zn2 109.5(8) . .
C43 N6 C59 113.2(4) . .
C43 N6 C60 110.2(4) . .
C59 N6 C60 111.4(4) . .
C1 O1 Zn1 128.6(3) . .
C1 O1 H1A 104.5 . .
Zn1 O1 H1A 105.0 . .
C16 O2 Zn1 128.9(3) . .
C24 O3 Zn2 125.0(3) . .
C24 O3 H3A 117.6 . .
Zn2 O3 H3A 117.5 . .
C38 O4 Zn2 129.5(3) . .
C48 O5 H5A 120.2 . .
C56 O6 H6A 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.000(3) .
Zn1 O1 2.007(4) .
Zn1 N2 2.073(5) .
Zn1 N1 2.121(5) .
Zn1 Cl5 2.2813(18) .
Zn2 O4 1.985(4) .
Zn2 O3 2.007(4) .
Zn2 N5 2.063(5) .
Zn2 N4 2.082(6) .
Zn2 Cl6 2.308(2) .
C1 O1 1.312(6) .
C1 C2 1.412(7) .
C1 C6 1.416(7) .
C2 C3 1.402(8) .
C2 C7 1.446(8) .
C3 C4 1.369(8) .
C3 H3 0.9300 .
C4 C5 1.381(8) .
C4 Cl1 1.739(6) .
C5 C6 1.372(7) .
C5 H5 0.9300 .
C6 C60 1.502(7) .
C7 N1 1.277(8) .
C7 H7 0.9300 .
C8 N1 1.61(3) .
C8 C9 1.63(4) .
C8 C13 1.64(3) .
C8 H8 0.9800 .
C8 H9' 1.2318 .
C9 C10 1.520(14) .
C9 N2 1.523(13) .
C9 H9 0.9800 .
C9 H8' 1.2740 .
C10 C11 1.614(19) .
C10 C11' 1.65(3) .
C10 C9' 1.66(2) .
C10 H10A 0.9600 .
C10 H10B 0.9602 .
C11 C12 1.61(3) .
C11 H11A 0.9700 .
C11 H11B 0.9599 .
C12 C13 1.56(3) .
C12 H12A 0.9701 .
C12 H12B 0.9699 .
C13 C8' 1.47(2) .
C13 C12' 1.56(3) .
C13 H13A 0.9597 .
C13 H13B 0.9600 .
C14 N2 1.285(8) .
C14 C15 1.437(8) .
C14 H14 0.9300 .
C15 C20 1.388(8) .
C15 C16 1.416(7) .
C16 O2 1.302(6) .
C16 C17 1.434(7) .
C17 C18 1.380(7) .
C17 C21 1.500(7) .
C18 C19 1.379(7) .
C18 H18 0.9300 .
C19 C20 1.370(8) .
C19 Cl2 1.761(6) .
C20 H20 0.9300 .
C21 N3 1.525(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.498(8) .
C22 N3 1.501(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.374(8) .
C23 C24 1.425(8) .
C24 O3 1.310(6) .
C24 C25 1.392(8) .
C25 C26 1.424(9) .
C25 C29 1.435(8) .
C26 C27 1.370(9) .
C26 H26 0.9300 .
C27 C28 1.357(9) .
C27 Cl3 1.768(7) .
C28 H28 0.9300 .
C29 N4 1.264(8) .
C29 H29 0.9300 .
C30 C31 1.40(3) .
C30 N4 1.509(17) .
C30 C35 1.58(2) .
C30 H30 0.9801 .
C31 N5 1.52(2) .
C31 C32 1.65(2) .
C31 H31 0.9799 .
C32 C31' 1.52(2) .
C32 C33' 1.66(2) .
C32 C33 1.662(18) .
C32 H32A 0.9601 .
C32 H32B 0.9599 .
C33 C34 1.66(3) .
C33 H33C 0.9700 .
C33 H33D 0.9701 .
C33 H33A 1.1781 .
C33 H34D 1.2559 .
C34 C35 1.63(2) .
C34 H34A 0.9701 .
C34 H34B 0.9698 .
C34 H34C 1.1329 .
C35 C34' 1.49(2) .
C35 H35A 0.9601 .
C35 H35B 0.9601 .
C36 N5 1.288(8) .
C36 C37 1.442(8) .
C36 H36 0.9300 .
C37 C42 1.390(7) .
C37 C38 1.443(7) .
C38 O4 1.306(6) .
C38 C39 1.411(7) .
C39 C40 1.374(7) .
C39 C59 1.513(7) 2_655
C40 C41 1.375(7) .
C40 H40 0.9300 .
C41 C42 1.371(7) .
C41 Cl4 1.745(6) .
C42 H42 0.9300 .
C43 N6 1.487(7) .
C43 C44 1.519(8) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.497(9) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C50 1.375(11) .
C45 C46 1.400(10) .
C46 C47 1.390(16) .
C46 H46 0.9300 .
C47 C48 1.25(2) .
C47 H47 0.9300 .
C48 O5 1.338(16) .
C48 C49 1.342(18) .
C49 C50 1.389(13) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.512(8) .
C51 N3 1.514(6) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.470(9) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.241(13) .
C53 C58 1.447(14) .
C54 C55 1.352(11) .
C54 H54 0.9300 .
C55 C56 1.313(14) .
C55 H55 0.9300 .
C56 O6 1.427(12) .
C56 C57 1.454(15) .
C57 C58 1.363(14) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 N6 1.510(6) .
C59 C39 1.513(7) 2_655
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 N6 1.516(6) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C8' C9' 1.31(3) .
C8' N1 1.46(3) .
C8' H8' 0.9800 .
C9' N2 1.55(2) .
C9' H9' 0.9799 .
C11' C12' 1.34(3) .
C11' H12B 1.1632 .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C12' H12A 1.0560 .
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C30' N4 1.552(19) .
C30' C31' 1.62(3) .
C30' H31 1.2374 .
C30' H30' 0.9799 .
C31' N5 1.529(18) .
C31' H31' 0.9798 .
C33' C34' 1.40(3) .
C33' H33A 0.9700 .
C33' H33B 0.9700 .
C34' H34B 1.1293 .
C34' H34C 0.9699 .
C34' H34D 0.9699 .
O1 H1A 0.8500 .
O3 H3A 0.8500 .
O5 H5A 0.8499 .
O6 H6A 0.8501 .
