#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014887.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_7014887
loop_
_publ_author_name
'Le Roux, Erwan'
'Merle, Nicolas'
'Törnroos, Karl W'
_publ_section_title
;
 Synthesis and characterisation of trigonal C(2)-chiral di- and
 tetra-substituted bis(oxazoline) alkyl zinc complexes and their
 reactivity towards protic reagents.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1768
_journal_page_last               1777
_journal_paper_doi               10.1039/c0dt01252a
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C38 H34 N4 O4 Zn'
_chemical_formula_sum            'C38 H34 N4 O4 Zn'
_chemical_formula_weight         676.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.3033(7)
_cell_length_b                   16.6104(11)
_cell_length_c                   75.385(5)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.39
_cell_volume                     12901.5(15)
_computing_cell_refinement
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (2008). APEX2, version 2008.5-0, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2009). DIAMOND. Version 3.2c. Crystal Impact GbR, Bonn,
Germany.
;
_computing_publication_material
;
Bruker AXS (2008). SHELXTL. Version 2008/1. Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker TXS APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_number            110073
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and
absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shaped'
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.088(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         19733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+76.2005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                19509
_reflns_number_total             19733
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01252A.TXT
_cod_data_source_block           EW3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7014887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79957(4) 0.16732(2) 0.557870(5) 0.01440(8) Uani 1 1 d . . .
N1 N 0.8711(3) 0.27827(19) 0.55478(4) 0.0189(6) Uani 1 1 d . . .
O1 O 0.8963(4) 0.40971(18) 0.56147(4) 0.0341(8) Uani 1 1 d . . .
C1 C 0.9484(4) 0.3112(2) 0.53982(6) 0.0222(8) Uani 1 1 d . . .
H1A H 1.0268 0.2769 0.5379 0.027 Uiso 1 1 calc R . .
Zn2 Zn 0.65715(4) -0.03123(3) 0.690507(6) 0.01730(9) Uani 1 1 d . . .
N2 N 0.7128(3) 0.1898(2) 0.58054(4) 0.0223(7) Uani 1 1 d . . .
O2 O 0.6288(4) 0.2697(2) 0.60173(4) 0.0387(9) Uani 1 1 d . . .
C2 C 0.9897(5) 0.3930(3) 0.54781(7) 0.0335(11) Uani 1 1 d . . .
H2A H 1.0783 0.3896 0.5529 0.040 Uiso 1 1 calc R . .
H2B H 0.9884 0.4357 0.5386 0.040 Uiso 1 1 calc R . .
N3 N 0.6808(3) 0.11119(18) 0.54150(4) 0.0157(6) Uani 1 1 d . . .
O3 O 0.6269(3) 0.03594(18) 0.51777(4) 0.0234(6) Uani 1 1 d . . .
C3 C 0.8439(5) 0.3367(2) 0.56589(5) 0.0263(8) Uani 1 1 d . . .
O4 O 1.0736(3) 0.03044(18) 0.53206(4) 0.0207(5) Uani 1 1 d . . .
N4 N 0.9507(3) 0.09815(18) 0.55184(4) 0.0162(6) Uani 1 1 d . . .
C4 C 0.7698(5) 0.3323(3) 0.58142(5) 0.0297(10) Uani 1 1 d . . .
H4A H 0.7617 0.3796 0.5884 0.036 Uiso 1 1 calc R . .
O5 O 0.4785(4) 0.1897(2) 0.69966(5) 0.0358(8) Uani 1 1 d . . .
N5 N 0.5684(4) 0.0665(2) 0.70036(5) 0.0223(7) Uani 1 1 d . . .
C5 C 0.7073(5) 0.2630(3) 0.58721(5) 0.0269(9) Uani 1 1 d . . .
N6 N 0.7070(3) 0.0215(2) 0.66838(4) 0.0206(6) Uani 1 1 d . . .
O6 O 0.7070(4) 0.1201(2) 0.64773(4) 0.0329(7) Uani 1 1 d . . .
C6 C 0.5906(6) 0.1898(4) 0.60640(7) 0.0432(14) Uani 1 1 d . . .
H6A H 0.4980 0.1881 0.6099 0.052 Uiso 1 1 calc R . .
H6B H 0.6439 0.1691 0.6163 0.052 Uiso 1 1 calc R . .
N7 N 0.5128(3) -0.1106(2) 0.69507(5) 0.0230(7) Uani 1 1 d . . .
O7 O 0.3928(3) -0.1753(2) 0.71583(4) 0.0293(7) Uani 1 1 d . . .
C7 C 0.6140(4) 0.1406(3) 0.58948(6) 0.0270(9) Uani 1 1 d . . .
H7A H 0.5330 0.1408 0.5822 0.032 Uiso 1 1 calc R . .
O8 O 0.8408(3) -0.1648(2) 0.72872(4) 0.0318(7) Uani 1 1 d . . .
N8 N 0.7824(3) -0.0948(2) 0.70431(4) 0.0184(6) Uani 1 1 d . . .
C8 C 0.8684(4) 0.3145(2) 0.52288(5) 0.0184(7) Uani 1 1 d . . .
C9 C 0.8672(4) 0.2464(2) 0.51191(6) 0.0253(8) Uani 1 1 d . . .
H9A H 0.9181 0.2008 0.5150 0.030 Uiso 1 1 calc R . .
C10 C 0.7924(5) 0.2451(3) 0.49664(6) 0.0276(8) Uani 1 1 d . . .
H10A H 0.7920 0.1986 0.4893 0.033 Uiso 1 1 calc R . .
C11 C 0.7185(4) 0.3113(3) 0.49208(6) 0.0277(9) Uani 1 1 d . . .
H11A H 0.6688 0.3107 0.4815 0.033 Uiso 1 1 calc R . .
C12 C 0.7167(4) 0.3792(3) 0.50304(5) 0.0234(8) Uani 1 1 d . . .
H12A H 0.6647 0.4244 0.5000 0.028 Uiso 1 1 calc R . .
C13 C 0.7917(4) 0.3800(2) 0.51838(5) 0.0196(7) Uani 1 1 d . . .
H13A H 0.7903 0.4259 0.5259 0.024 Uiso 1 1 calc R . .
C14 C 0.6547(4) 0.0539(3) 0.59289(5) 0.0233(8) Uani 1 1 d . . .
C15 C 0.7833(4) 0.0306(3) 0.59425(5) 0.0258(8) Uani 1 1 d . . .
H15A H 0.8501 0.0692 0.5925 0.031 Uiso 1 1 calc R . .
C16 C 0.8156(5) -0.0485(3) 0.59811(6) 0.0278(9) Uani 1 1 d . . .
H16A H 0.9044 -0.0635 0.5989 0.033 Uiso 1 1 calc R . .
C17 C 0.7199(6) -0.1061(3) 0.60085(6) 0.0373(11) Uani 1 1 d . . .
H17A H 0.7420 -0.1600 0.6039 0.045 Uiso 1 1 calc R . .
C18 C 0.5910(6) -0.0829(4) 0.59906(8) 0.0436(14) Uani 1 1 d . . .
H18A H 0.5242 -0.1217 0.6006 0.052 Uiso 1 1 calc R . .
C19 C 0.5591(5) -0.0054(4) 0.59513(7) 0.0384(12) Uani 1 1 d . . .
H19A H 0.4703 0.0089 0.5939 0.046 Uiso 1 1 calc R . .
C20 C 0.5385(4) 0.1156(2) 0.54031(5) 0.0183(7) Uani 1 1 d . . .
H20A H 0.4999 0.0757 0.5487 0.022 Uiso 1 1 calc R . .
C21 C 0.5159(4) 0.0865(2) 0.52123(6) 0.0224(8) Uani 1 1 d . . .
H21A H 0.4341 0.0555 0.5203 0.027 Uiso 1 1 calc R . .
H21B H 0.5127 0.1324 0.5129 0.027 Uiso 1 1 calc R . .
C22 C 0.7226(4) 0.0624(2) 0.52897(5) 0.0170(7) Uani 1 1 d . . .
C23 C 0.8494(4) 0.0352(2) 0.52588(5) 0.0195(7) Uani 1 1 d . . .
H23A H 0.8660 0.0019 0.5159 0.023 Uiso 1 1 calc R . .
C24 C 0.9517(4) 0.0557(2) 0.53709(5) 0.0184(7) Uani 1 1 d . . .
C25 C 1.1596(4) 0.0494(2) 0.54639(5) 0.0228(7) Uani 1 1 d . . .
H25A H 1.2420 0.0722 0.5419 0.027 Uiso 1 1 calc R . .
H25B H 1.1792 0.0008 0.5535 0.027 Uiso 1 1 calc R . .
C26 C 1.0862(3) 0.1116(2) 0.55748(5) 0.0182(6) Uani 1 1 d . . .
H26A H 1.1132 0.1665 0.5535 0.022 Uiso 1 1 calc R . .
C27 C 0.4855(4) 0.1981(2) 0.54451(5) 0.0179(7) Uani 1 1 d . . .
C28 C 0.5351(4) 0.2662(2) 0.53615(5) 0.0212(7) Uani 1 1 d . . .
H28A H 0.6017 0.2604 0.5275 0.025 Uiso 1 1 calc R . .
C29 C 0.4892(4) 0.3421(2) 0.54019(6) 0.0256(8) Uani 1 1 d . . .
H29A H 0.5245 0.3879 0.5344 0.031 Uiso 1 1 calc R . .
C30 C 0.3914(4) 0.3521(3) 0.55278(6) 0.0269(9) Uani 1 1 d . . .
H30A H 0.3592 0.4043 0.5555 0.032 Uiso 1 1 calc R . .
C31 C 0.3412(4) 0.2845(3) 0.56136(5) 0.0243(8) Uani 1 1 d . . .
H31A H 0.2755 0.2905 0.5701 0.029 Uiso 1 1 calc R . .
C32 C 0.3874(4) 0.2084(2) 0.55711(6) 0.0229(7) Uani 1 1 d . . .
H32A H 0.3518 0.1626 0.5629 0.028 Uiso 1 1 calc R . .
C33 C 1.0999(4) 0.1072(3) 0.57751(5) 0.0198(7) Uani 1 1 d . . .
C34 C 1.0818(4) 0.1779(2) 0.58753(6) 0.0263(8) Uani 1 1 d . . .
H34A H 1.0653 0.2275 0.5817 0.032 Uiso 1 1 calc R . .
C35 C 1.0881(5) 0.1754(3) 0.60591(6) 0.0326(10) Uani 1 1 d . . .
H35A H 1.0744 0.2231 0.6126 0.039 Uiso 1 1 calc R . .
C36 C 1.1141(5) 0.1040(3) 0.61456(6) 0.0340(10) Uani 1 1 d . . .
H36A H 1.1205 0.1028 0.6271 0.041 Uiso 1 1 calc R . .
C37 C 1.1310(5) 0.0339(3) 0.60480(6) 0.0337(10) Uani 1 1 d . . .
H37A H 1.1474 -0.0156 0.6107 0.040 Uiso 1 1 calc R . .
C38 C 1.1240(4) 0.0359(3) 0.58658(6) 0.0294(9) Uani 1 1 d . . .
H38A H 1.1360 -0.0125 0.5801 0.035 Uiso 1 1 calc R . .
C39 C 0.5135(4) 0.0785(3) 0.71854(5) 0.0226(8) Uani 1 1 d . . .
H39A H 0.4591 0.0310 0.7218 0.027 Uiso 1 1 calc R . .
C40 C 0.4261(5) 0.1516(3) 0.71554(7) 0.0378(11) Uani 1 1 d . . .
H40A H 0.3349 0.1348 0.7137 0.045 Uiso 1 1 calc R . .
H40B H 0.4298 0.1887 0.7258 0.045 Uiso 1 1 calc R . .
C41 C 0.5491(4) 0.1316(3) 0.69125(6) 0.0266(8) Uani 1 1 d . . .
C42 C 0.5892(5) 0.1487(3) 0.67374(6) 0.0288(9) Uani 1 1 d . . .
H42A H 0.5639 0.1980 0.6684 0.035 Uiso 1 1 calc R . .
C43 C 0.6653(4) 0.0945(3) 0.66423(5) 0.0244(8) Uani 1 1 d . . .
C44 C 0.7647(5) 0.0501(3) 0.63947(5) 0.0284(9) Uani 1 1 d . . .
H44A H 0.8404 0.0654 0.6321 0.034 Uiso 1 1 calc R . .
H44B H 0.7009 0.0215 0.6320 0.034 Uiso 1 1 calc R . .
C45 C 0.8060(4) -0.0016(3) 0.65521(5) 0.0220(7) Uani 1 1 d . . .
H45A H 0.8931 0.0168 0.6594 0.026 Uiso 1 1 calc R . .
C46 C 0.6197(4) 0.0886(3) 0.73178(6) 0.0252(8) Uani 1 1 d . . .
C47 C 0.6877(5) 0.1618(3) 0.73287(7) 0.0379(11) Uani 1 1 d . . .
H47A H 0.6613 0.2055 0.7256 0.046 Uiso 1 1 calc R . .
C48 C 0.7904(6) 0.1720(5) 0.74406(8) 0.0531(16) Uani 1 1 d . . .
H48A H 0.8350 0.2220 0.7444 0.064 Uiso 1 1 calc R . .
C49 C 0.8293(6) 0.1099(5) 0.75482(8) 0.0570(18) Uani 1 1 d . . .
H49A H 0.9000 0.1174 0.7628 0.068 Uiso 1 1 calc R . .
C50 C 0.7656(5) 0.0357(5) 0.75419(7) 0.0510(16) Uani 1 1 d . . .
H50A H 0.7929 -0.0073 0.7616 0.061 Uiso 1 1 calc R . .
C51 C 0.6599(5) 0.0250(3) 0.74239(6) 0.0354(10) Uani 1 1 d . . .
H51A H 0.6168 -0.0255 0.7418 0.042 Uiso 1 1 calc R . .
C52 C 0.8120(4) -0.0903(3) 0.65118(5) 0.0217(7) Uani 1 1 d . . .
C53 C 0.7039(5) -0.1401(3) 0.65167(5) 0.0262(8) Uani 1 1 d . . .
H53A H 0.6219 -0.1182 0.6548 0.031 Uiso 1 1 calc R . .
C54 C 0.7138(5) -0.2215(3) 0.64769(6) 0.0322(9) Uani 1 1 d . . .
H54A H 0.6386 -0.2546 0.6480 0.039 Uiso 1 1 calc R . .
C55 C 0.8318(6) -0.2544(3) 0.64329(7) 0.0384(11) Uani 1 1 d . . .
H55A H 0.8386 -0.3103 0.6408 0.046 Uiso 1 1 calc R . .
C56 C 0.9408(5) -0.2058(3) 0.64245(6) 0.0346(11) Uani 1 1 d . . .
H56A H 1.0218 -0.2281 0.6390 0.041 Uiso 1 1 calc R . .
C57 C 0.9325(4) -0.1239(3) 0.64673(6) 0.0299(9) Uani 1 1 d . . .
H57A H 1.0082 -0.0913 0.6466 0.036 Uiso 1 1 calc R . .
C58 C 0.3756(4) -0.0978(3) 0.68982(6) 0.0269(8) Uani 1 1 d . . .
H58A H 0.3504 -0.0416 0.6931 0.032 Uiso 1 1 calc R . .
C59 C 0.3035(5) -0.1558(4) 0.70197(6) 0.0409(13) Uani 1 1 d . . .
H59A H 0.2247 -0.1301 0.7069 0.049 Uiso 1 1 calc R . .
H59B H 0.2776 -0.2049 0.6954 0.049 Uiso 1 1 calc R . .
C60 C 0.5139(4) -0.1502(2) 0.71022(6) 0.0209(7) Uani 1 1 d . . .
C61 C 0.6188(4) -0.1685(3) 0.72125(6) 0.0268(8) Uani 1 1 d . . .
H61A H 0.6046 -0.1996 0.7316 0.032 Uiso 1 1 calc R . .
C62 C 0.7434(4) -0.1420(2) 0.71735(6) 0.0242(8) Uani 1 1 d . . .
C63 C 0.9545(4) -0.1188(3) 0.72355(6) 0.0302(10) Uani 1 1 d . . .
H63A H 1.0335 -0.1527 0.7240 0.036 Uiso 1 1 calc R . .
H63B H 0.9666 -0.0718 0.7314 0.036 Uiso 1 1 calc R . .
C64 C 0.9265(4) -0.0918(3) 0.70451(6) 0.0244(8) Uani 1 1 d . . .
H64A H 0.9614 -0.1329 0.6961 0.029 Uiso 1 1 calc R . .
C65 C 0.3598(4) -0.1075(3) 0.66995(6) 0.0244(8) Uani 1 1 d . . .
C66 C 0.3359(4) -0.1821(3) 0.66203(6) 0.0300(9) Uani 1 1 d . . .
H66A H 0.3276 -0.2289 0.6692 0.036 Uiso 1 1 calc R . .
C67 C 0.3243(5) -0.1881(3) 0.64363(7) 0.0383(11) Uani 1 1 d . . .
H67A H 0.3078 -0.2388 0.6383 0.046 Uiso 1 1 calc R . .
C68 C 0.3369(5) -0.1201(4) 0.63329(7) 0.0405(12) Uani 1 1 d . . .
H68A H 0.3277 -0.1240 0.6208 0.049 Uiso 1 1 calc R . .
C69 C 0.3626(5) -0.0467(3) 0.64089(6) 0.0337(10) Uani 1 1 d . . .
H69A H 0.3734 -0.0005 0.6336 0.040 Uiso 1 1 calc R . .
C70 C 0.3730(4) -0.0396(3) 0.65922(6) 0.0259(8) Uani 1 1 d . . .
H70A H 0.3890 0.0115 0.6644 0.031 Uiso 1 1 calc R . .
C71 C 0.9790(4) -0.0099(2) 0.69960(5) 0.0210(7) Uani 1 1 d . . .
C72 C 1.0734(4) -0.0008(3) 0.68649(5) 0.0244(8) Uani 1 1 d . . .
H72A H 1.1068 -0.0472 0.6807 0.029 Uiso 1 1 calc R . .
C73 C 1.1196(5) 0.0743(3) 0.68166(6) 0.0338(10) Uani 1 1 d . . .
H73A H 1.1827 0.0793 0.6725 0.041 Uiso 1 1 calc R . .
C74 C 1.0733(4) 0.1420(3) 0.69020(8) 0.0341(10) Uani 1 1 d . . .
H74A H 1.1069 0.1936 0.6873 0.041 Uiso 1 1 calc R . .
C75 C 0.9769(5) 0.1345(3) 0.70317(7) 0.0306(9) Uani 1 1 d . . .
H75A H 0.9428 0.1811 0.7088 0.037 Uiso 1 1 calc R . .
C76 C 0.9314(5) 0.0587(3) 0.70770(6) 0.0276(9) Uani 1 1 d . . .
H76A H 0.8661 0.0538 0.7165 0.033 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N3 110.59(14) . . ?
N2 Zn1 N4 131.71(14) . . ?
N3 Zn1 N4 94.00(13) . . ?
N2 Zn1 N1 95.39(14) . . ?
N3 Zn1 N1 126.30(13) . . ?
N4 Zn1 N1 102.56(14) . . ?
C3 N1 C1 109.1(3) . . ?
C3 N1 Zn1 121.9(3) . . ?
C1 N1 Zn1 128.8(2) . . ?
C3 O1 C2 105.5(3) . . ?
N1 C1 C8 111.1(3) . . ?
N1 C1 C2 100.1(4) . . ?
C8 C1 C2 116.4(3) . . ?
N1 C1 H1A 109.6 . . ?
C8 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N6 Zn2 N8 121.35(14) . . ?
N6 Zn2 N5 94.22(14) . . ?
N8 Zn2 N5 122.56(14) . . ?
N6 Zn2 N7 129.27(14) . . ?
N8 Zn2 N7 92.43(14) . . ?
N5 Zn2 N7 97.45(15) . . ?
C5 N2 C7 107.9(4) . . ?
C5 N2 Zn1 121.8(3) . . ?
C7 N2 Zn1 127.5(3) . . ?
C5 O2 C6 106.5(4) . . ?
O1 C2 C1 105.3(4) . . ?
O1 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
O1 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C22 N3 C20 108.3(3) . . ?
C22 N3 Zn1 122.4(3) . . ?
C20 N3 Zn1 129.3(2) . . ?
C22 O3 C21 105.8(3) . . ?
N1 C3 O1 114.6(4) . . ?
N1 C3 C4 127.7(4) . . ?
O1 C3 C4 117.7(4) . . ?
C24 O4 C25 106.9(3) . . ?
C24 N4 C26 108.5(3) . . ?
C24 N4 Zn1 120.6(3) . . ?
C26 N4 Zn1 126.0(2) . . ?
C5 C4 C3 123.9(4) . . ?
C5 C4 H4A 118.0 . . ?
C3 C4 H4A 118.0 . . ?
C41 O5 C40 105.8(3) . . ?
C41 N5 C39 108.4(3) . . ?
C41 N5 Zn2 123.3(3) . . ?
C39 N5 Zn2 128.3(3) . . ?
N2 C5 O2 114.0(4) . . ?
N2 C5 C4 128.7(4) . . ?
O2 C5 C4 117.2(4) . . ?
C43 N6 C45 107.7(3) . . ?
C43 N6 Zn2 121.8(3) . . ?
C45 N6 Zn2 129.9(3) . . ?
C43 O6 C44 105.6(3) . . ?
O2 C6 C7 104.2(4) . . ?
O2 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
O2 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C60 N7 C58 108.1(3) . . ?
C60 N7 Zn2 117.9(3) . . ?
C58 N7 Zn2 124.3(3) . . ?
C60 O7 C59 106.8(3) . . ?
N2 C7 C14 114.4(3) . . ?
N2 C7 C6 101.2(4) . . ?
C14 C7 C6 114.0(4) . . ?
N2 C7 H7A 109.0 . . ?
C14 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C62 O8 C63 106.1(3) . . ?
C62 N8 C64 108.5(3) . . ?
C62 N8 Zn2 120.9(3) . . ?
C64 N8 Zn2 130.1(3) . . ?
C13 C8 C9 118.9(4) . . ?
C13 C8 C1 122.9(3) . . ?
C9 C8 C1 118.1(3) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C19 117.8(5) . . ?
C15 C14 C7 122.7(4) . . ?
C19 C14 C7 119.4(4) . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 118.2(5) . . ?
C18 C17 H17A 120.9 . . ?
C16 C17 H17A 120.9 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C14 121.4(5) . . ?
C18 C19 H19A 119.3 . . ?
C14 C19 H19A 119.3 . . ?
N3 C20 C27 113.2(3) . . ?
N3 C20 C21 101.1(3) . . ?
C27 C20 C21 115.3(3) . . ?
N3 C20 H20A 109.0 . . ?
C27 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
O3 C21 C20 103.5(3) . . ?
O3 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
O3 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
N3 C22 O3 113.8(3) . . ?
N3 C22 C23 128.5(3) . . ?
O3 C22 C23 117.7(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
N4 C24 O4 113.7(3) . . ?
N4 C24 C23 129.6(4) . . ?
O4 C24 C23 116.7(3) . . ?
O4 C25 C26 104.7(3) . . ?
O4 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O4 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
N4 C26 C33 111.6(3) . . ?
N4 C26 C25 102.0(3) . . ?
C33 C26 C25 117.7(3) . . ?
N4 C26 H26A 108.4 . . ?
C33 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C28 C27 C32 118.3(4) . . ?
C28 C27 C20 120.7(4) . . ?
C32 C27 C20 121.1(3) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C27 121.1(4) . . ?
C31 C32 H32A 119.4 . . ?
C27 C32 H32A 119.4 . . ?
C38 C33 C34 118.1(4) . . ?
C38 C33 C26 123.1(4) . . ?
C34 C33 C26 118.8(4) . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C33 121.3(5) . . ?
C37 C38 H38A 119.3 . . ?
C33 C38 H38A 119.3 . . ?
C46 C39 N5 110.5(3) . . ?
C46 C39 C40 116.3(4) . . ?
N5 C39 C40 101.1(3) . . ?
C46 C39 H39A 109.5 . . ?
N5 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O5 C40 C39 104.4(4) . . ?
O5 C40 H40A 110.9 . . ?
C39 C40 H40A 110.9 . . ?
O5 C40 H40B 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
N5 C41 O5 115.2(4) . . ?
N5 C41 C42 128.2(4) . . ?
O5 C41 C42 116.6(4) . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
N6 C43 O6 113.1(4) . . ?
N6 C43 C42 130.8(4) . . ?
O6 C43 C42 116.1(4) . . ?
O6 C44 C45 103.4(3) . . ?
O6 C44 H44A 111.1 . . ?
C45 C44 H44A 111.1 . . ?
O6 C44 H44B 111.1 . . ?
C45 C44 H44B 111.1 . . ?
H44A C44 H44B 109.0 . . ?
N6 C45 C52 114.8(3) . . ?
N6 C45 C44 100.6(3) . . ?
C52 C45 C44 114.0(3) . . ?
N6 C45 H45A 109.0 . . ?
C52 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C51 C46 C47 118.4(5) . . ?
C51 C46 C39 121.3(4) . . ?
C47 C46 C39 120.1(4) . . ?
C48 C47 C46 122.0(6) . . ?
C48 C47 H47A 119.0 . . ?
C46 C47 H47A 119.0 . . ?
C47 C48 C49 120.0(6) . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C48 C49 C50 120.4(6) . . ?
C48 C49 H49A 119.8 . . ?
C50 C49 H49A 119.8 . . ?
C49 C50 C51 119.5(6) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C46 C51 C50 119.7(6) . . ?
C46 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
C53 C52 C57 118.7(4) . . ?
C53 C52 C45 123.0(4) . . ?
C57 C52 C45 118.3(4) . . ?
C52 C53 C54 121.0(4) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 119.8(5) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C56 C57 C52 119.7(5) . . ?
C56 C57 H57A 120.1 . . ?
C52 C57 H57A 120.1 . . ?
N7 C58 C65 110.5(3) . . ?
N7 C58 C59 102.3(4) . . ?
C65 C58 C59 118.3(4) . . ?
N7 C58 H58A 108.4 . . ?
C65 C58 H58A 108.4 . . ?
C59 C58 H58A 108.4 . . ?
O7 C59 C58 105.6(4) . . ?
O7 C59 H59A 110.6 . . ?
C58 C59 H59A 110.6 . . ?
O7 C59 H59B 110.6 . . ?
C58 C59 H59B 110.6 . . ?
H59A C59 H59B 108.8 . . ?
N7 C60 O7 114.1(4) . . ?
N7 C60 C61 129.0(4) . . ?
O7 C60 C61 116.8(4) . . ?
C62 C61 C60 121.4(4) . . ?
C62 C61 H61A 119.3 . . ?
C60 C61 H61A 119.3 . . ?
N8 C62 O8 114.0(4) . . ?
N8 C62 C61 128.8(4) . . ?
O8 C62 C61 117.1(4) . . ?
O8 C63 C64 104.7(3) . . ?
O8 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
O8 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
N8 C64 C71 112.7(3) . . ?
N8 C64 C63 100.8(3) . . ?
C71 C64 C63 115.2(4) . . ?
N8 C64 H64A 109.3 . . ?
C71 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C70 C65 C66 119.1(4) . . ?
C70 C65 C58 118.5(4) . . ?
C66 C65 C58 122.4(4) . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
C68 C67 C66 119.7(5) . . ?
C68 C67 H67A 120.2 . . ?
C66 C67 H67A 120.2 . . ?
C69 C68 C67 120.7(5) . . ?
C69 C68 H68A 119.7 . . ?
C67 C68 H68A 119.7 . . ?
C68 C69 C70 120.3(5) . . ?
C68 C69 H69A 119.8 . . ?
C70 C69 H69A 119.8 . . ?
C69 C70 C65 120.0(5) . . ?
C69 C70 H70A 120.0 . . ?
C65 C70 H70A 120.0 . . ?
C76 C71 C72 118.1(4) . . ?
C76 C71 C64 120.5(4) . . ?
C72 C71 C64 121.4(4) . . ?
C73 C72 C71 121.6(4) . . ?
C73 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C74 C73 C72 119.5(4) . . ?
C74 C73 H73A 120.3 . . ?
C72 C73 H73A 120.3 . . ?
C73 C74 C75 119.9(5) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C71 C76 C75 121.3(4) . . ?
C71 C76 H76A 119.3 . . ?
C75 C76 H76A 119.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.964(3) . ?
Zn1 N3 1.972(3) . ?
Zn1 N4 1.988(3) . ?
Zn1 N1 1.998(3) . ?
N1 C3 1.312(5) . ?
N1 C1 1.485(5) . ?
O1 C3 1.369(5) . ?
O1 C2 1.436(7) . ?
C1 C8 1.521(6) . ?
C1 C2 1.547(6) . ?
C1 H1A 1.0000 . ?
Zn2 N6 1.953(3) . ?
Zn2 N8 1.966(3) . ?
Zn2 N5 2.006(3) . ?
Zn2 N7 2.017(4) . ?
N2 C5 1.317(5) . ?
N2 C7 1.468(6) . ?
O2 C5 1.366(5) . ?
O2 C6 1.429(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C22 1.318(5) . ?
N3 C20 1.470(5) . ?
O3 C22 1.371(4) . ?
O3 C21 1.442(5) . ?
C3 C4 1.400(7) . ?
O4 C24 1.377(5) . ?
O4 C25 1.433(5) . ?
N4 C24 1.317(5) . ?
N4 C26 1.476(5) . ?
C4 C5 1.390(7) . ?
C4 H4A 0.9500 . ?
O5 C41 1.365(5) . ?
O5 C40 1.458(6) . ?
N5 C41 1.297(5) . ?
N5 C39 1.496(5) . ?
N6 C43 1.325(5) . ?
N6 C45 1.474(5) . ?
O6 C43 1.383(5) . ?
O6 C44 1.446(6) . ?
C6 C7 1.534(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N7 C60 1.318(5) . ?
N7 C58 1.484(5) . ?
O7 C60 1.381(5) . ?
O7 C59 1.429(6) . ?
C7 C14 1.522(6) . ?
C7 H7A 1.0000 . ?
O8 C62 1.373(5) . ?
O8 C63 1.452(6) . ?
N8 C62 1.320(5) . ?
N8 C64 1.486(5) . ?
C8 C13 1.386(5) . ?
C8 C9 1.401(6) . ?
C9 C10 1.385(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.398(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(6) . ?
C14 C19 1.403(7) . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.363(9) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C27 1.509(5) . ?
C20 C21 1.536(6) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.401(5) . ?
C23 C24 1.392(6) . ?
C23 H23A 0.9500 . ?
C25 C26 1.529(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C33 1.518(6) . ?
C26 H26A 1.0000 . ?
C27 C28 1.393(5) . ?
C27 C32 1.397(6) . ?
C28 C29 1.381(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.395(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.391(6) . ?
C33 C34 1.408(6) . ?
C34 C35 1.387(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.388(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.376(7) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C46 1.490(6) . ?
C39 C40 1.529(6) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.412(6) . ?
C42 C43 1.392(6) . ?
C42 H42A 0.9500 . ?
C44 C45 1.525(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C52 1.506(6) . ?
C45 H45A 1.0000 . ?
C46 C51 1.389(7) . ?
C46 C47 1.406(7) . ?
C47 C48 1.363(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.372(10) . ?
C48 H48A 0.9500 . ?
C49 C50 1.397(10) . ?
C49 H49A 0.9500 . ?
C50 C51 1.417(8) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.388(6) . ?
C52 C57 1.402(6) . ?
C53 C54 1.388(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.373(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.386(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.399(7) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C65 1.516(6) . ?
C58 C59 1.523(6) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.397(6) . ?
C61 C62 1.388(6) . ?
C61 H61A 0.9500 . ?
C63 C64 1.531(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C71 1.511(6) . ?
C64 H64A 1.0000 . ?
C65 C70 1.394(6) . ?
C65 C66 1.397(6) . ?
C66 C67 1.396(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.379(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.372(8) . ?
C68 H68A 0.9500 . ?
C69 C70 1.391(6) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C76 1.382(6) . ?
C71 C72 1.395(5) . ?
C72 C73 1.384(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.380(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.399(7) . ?
C74 H74A 0.9500 . ?
C75 C76 1.387(7) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 N1 C3 -4.2(3) . . . . ?
N3 Zn1 N1 C3 116.3(3) . . . . ?
N4 Zn1 N1 C3 -139.1(3) . . . . ?
N2 Zn1 N1 C1 -177.9(3) . . . . ?
N3 Zn1 N1 C1 -57.4(4) . . . . ?
N4 Zn1 N1 C1 47.2(3) . . . . ?
C3 N1 C1 C8 -108.2(4) . . . . ?
Zn1 N1 C1 C8 66.1(4) . . . . ?
C3 N1 C1 C2 15.4(4) . . . . ?
Zn1 N1 C1 C2 -170.3(3) . . . . ?
N3 Zn1 N2 C5 -125.6(3) . . . . ?
N4 Zn1 N2 C5 118.6(3) . . . . ?
N1 Zn1 N2 C5 6.5(3) . . . . ?
N3 Zn1 N2 C7 33.4(4) . . . . ?
N4 Zn1 N2 C7 -82.4(4) . . . . ?
N1 Zn1 N2 C7 165.5(3) . . . . ?
C3 O1 C2 C1 21.7(4) . . . . ?
N1 C1 C2 O1 -22.2(4) . . . . ?
C8 C1 C2 O1 97.6(4) . . . . ?
N2 Zn1 N3 C22 -152.5(3) . . . . ?
N4 Zn1 N3 C22 -14.9(3) . . . . ?
N1 Zn1 N3 C22 93.9(3) . . . . ?
N2 Zn1 N3 C20 29.1(3) . . . . ?
N4 Zn1 N3 C20 166.8(3) . . . . ?
N1 Zn1 N3 C20 -84.5(3) . . . . ?
C1 N1 C3 O1 -2.7(5) . . . . ?
Zn1 N1 C3 O1 -177.4(3) . . . . ?
C1 N1 C3 C4 177.9(4) . . . . ?
Zn1 N1 C3 C4 3.1(6) . . . . ?
C2 O1 C3 N1 -12.7(5) . . . . ?
C2 O1 C3 C4 166.8(4) . . . . ?
N2 Zn1 N4 C24 141.2(3) . . . . ?
N3 Zn1 N4 C24 18.9(3) . . . . ?
N1 Zn1 N4 C24 -109.6(3) . . . . ?
N2 Zn1 N4 C26 -66.6(4) . . . . ?
N3 Zn1 N4 C26 171.1(3) . . . . ?
N1 Zn1 N4 C26 42.5(3) . . . . ?
N1 C3 C4 C5 -2.8(7) . . . . ?
O1 C3 C4 C5 177.8(4) . . . . ?
N6 Zn2 N5 C41 7.5(4) . . . . ?
N8 Zn2 N5 C41 139.3(4) . . . . ?
N7 Zn2 N5 C41 -123.0(4) . . . . ?
N6 Zn2 N5 C39 -172.8(4) . . . . ?
N8 Zn2 N5 C39 -41.1(4) . . . . ?
N7 Zn2 N5 C39 56.6(4) . . . . ?
C7 N2 C5 O2 8.9(5) . . . . ?
Zn1 N2 C5 O2 171.6(3) . . . . ?
C7 N2 C5 C4 -171.0(4) . . . . ?
Zn1 N2 C5 C4 -8.3(6) . . . . ?
C6 O2 C5 N2 7.7(5) . . . . ?
C6 O2 C5 C4 -172.4(4) . . . . ?
C3 C4 C5 N2 5.8(7) . . . . ?
C3 C4 C5 O2 -174.1(4) . . . . ?
N8 Zn2 N6 C43 -140.0(3) . . . . ?
N5 Zn2 N6 C43 -7.4(4) . . . . ?
N7 Zn2 N6 C43 95.8(4) . . . . ?
N8 Zn2 N6 C45 29.5(4) . . . . ?
N5 Zn2 N6 C45 162.1(4) . . . . ?
N7 Zn2 N6 C45 -94.7(4) . . . . ?
C5 O2 C6 C7 -19.9(5) . . . . ?
N6 Zn2 N7 C60 166.6(3) . . . . ?
N8 Zn2 N7 C60 31.6(3) . . . . ?
N5 Zn2 N7 C60 -91.7(3) . . . . ?
N6 Zn2 N7 C58 -51.5(4) . . . . ?
N8 Zn2 N7 C58 173.4(3) . . . . ?
N5 Zn2 N7 C58 50.2(3) . . . . ?
C5 N2 C7 C14 -143.2(4) . . . . ?
Zn1 N2 C7 C14 55.4(5) . . . . ?
C5 N2 C7 C6 -20.2(4) . . . . ?
Zn1 N2 C7 C6 178.5(3) . . . . ?
O2 C6 C7 N2 24.0(5) . . . . ?
O2 C6 C7 C14 147.3(4) . . . . ?
N6 Zn2 N8 C62 -167.5(3) . . . . ?
N5 Zn2 N8 C62 73.1(4) . . . . ?
N7 Zn2 N8 C62 -27.4(3) . . . . ?
N6 Zn2 N8 C64 22.4(4) . . . . ?
N5 Zn2 N8 C64 -97.0(4) . . . . ?
N7 Zn2 N8 C64 162.6(4) . . . . ?
N1 C1 C8 C13 88.1(4) . . . . ?
C2 C1 C8 C13 -25.7(6) . . . . ?
N1 C1 C8 C9 -88.3(4) . . . . ?
C2 C1 C8 C9 157.9(4) . . . . ?
C13 C8 C9 C10 1.2(6) . . . . ?
C1 C8 C9 C10 177.7(4) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C9 C8 C13 C12 -1.4(6) . . . . ?
C1 C8 C13 C12 -177.8(4) . . . . ?
C11 C12 C13 C8 0.3(6) . . . . ?
N2 C7 C14 C15 24.5(6) . . . . ?
C6 C7 C14 C15 -91.4(5) . . . . ?
N2 C7 C14 C19 -156.8(4) . . . . ?
C6 C7 C14 C19 87.4(5) . . . . ?
C19 C14 C15 C16 -1.5(6) . . . . ?
C7 C14 C15 C16 177.2(4) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 2.0(7) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C18 C19 C14 -0.6(8) . . . . ?
C15 C14 C19 C18 2.0(7) . . . . ?
C7 C14 C19 C18 -176.7(5) . . . . ?
C22 N3 C20 C27 -143.8(3) . . . . ?
Zn1 N3 C20 C27 34.7(5) . . . . ?
C22 N3 C20 C21 -19.9(4) . . . . ?
Zn1 N3 C20 C21 158.6(3) . . . . ?
C22 O3 C21 C20 -24.6(4) . . . . ?
N3 C20 C21 O3 26.6(4) . . . . ?
C27 C20 C21 O3 149.1(3) . . . . ?
C20 N3 C22 O3 5.3(4) . . . . ?
Zn1 N3 C22 O3 -173.4(2) . . . . ?
C20 N3 C22 C23 -174.7(4) . . . . ?
Zn1 N3 C22 C23 6.7(5) . . . . ?
C21 O3 C22 N3 13.1(4) . . . . ?
C21 O3 C22 C23 -166.9(3) . . . . ?
N3 C22 C23 C24 3.2(6) . . . . ?
O3 C22 C23 C24 -176.8(3) . . . . ?
C26 N4 C24 O4 5.2(4) . . . . ?
Zn1 N4 C24 O4 161.7(2) . . . . ?
C26 N4 C24 C23 -172.7(4) . . . . ?
Zn1 N4 C24 C23 -16.2(6) . . . . ?
C25 O4 C24 N4 8.5(4) . . . . ?
C25 O4 C24 C23 -173.2(3) . . . . ?
C22 C23 C24 N4 2.5(6) . . . . ?
C22 C23 C24 O4 -175.4(3) . . . . ?
C24 O4 C25 C26 -17.8(4) . . . . ?
C24 N4 C26 C33 -142.2(3) . . . . ?
Zn1 N4 C26 C33 62.9(4) . . . . ?
C24 N4 C26 C25 -15.6(4) . . . . ?
Zn1 N4 C26 C25 -170.5(3) . . . . ?
O4 C25 C26 N4 20.0(4) . . . . ?
O4 C25 C26 C33 142.4(3) . . . . ?
N3 C20 C27 C28 50.9(5) . . . . ?
C21 C20 C27 C28 -64.8(5) . . . . ?
N3 C20 C27 C32 -127.8(4) . . . . ?
C21 C20 C27 C32 116.5(4) . . . . ?
C32 C27 C28 C29 0.2(6) . . . . ?
C20 C27 C28 C29 -178.6(4) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C27 1.1(7) . . . . ?
C28 C27 C32 C31 -0.6(6) . . . . ?
C20 C27 C32 C31 178.1(4) . . . . ?
N4 C26 C33 C38 88.6(4) . . . . ?
C25 C26 C33 C38 -28.8(5) . . . . ?
N4 C26 C33 C34 -88.5(4) . . . . ?
C25 C26 C33 C34 154.0(4) . . . . ?
C38 C33 C34 C35 -0.1(6) . . . . ?
C26 C33 C34 C35 177.2(4) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C34 C35 C36 C37 -1.6(8) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C36 C37 C38 C33 -0.2(7) . . . . ?
C34 C33 C38 C37 -0.4(6) . . . . ?
C26 C33 C38 C37 -177.5(4) . . . . ?
C41 N5 C39 C46 -107.2(4) . . . . ?
Zn2 N5 C39 C46 73.1(5) . . . . ?
C41 N5 C39 C40 16.6(5) . . . . ?
Zn2 N5 C39 C40 -163.1(3) . . . . ?
C41 O5 C40 C39 20.3(5) . . . . ?
C46 C39 C40 O5 97.9(5) . . . . ?
N5 C39 C40 O5 -21.9(5) . . . . ?
C39 N5 C41 O5 -4.5(6) . . . . ?
Zn2 N5 C41 O5 175.2(3) . . . . ?
C39 N5 C41 C42 177.1(5) . . . . ?
Zn2 N5 C41 C42 -3.1(7) . . . . ?
C40 O5 C41 N5 -10.5(6) . . . . ?
C40 O5 C41 C42 168.0(5) . . . . ?
N5 C41 C42 C43 -3.8(8) . . . . ?
O5 C41 C42 C43 177.9(4) . . . . ?
C45 N6 C43 O6 10.9(5) . . . . ?
Zn2 N6 C43 O6 -177.6(3) . . . . ?
C45 N6 C43 C42 -168.1(5) . . . . ?
Zn2 N6 C43 C42 3.4(7) . . . . ?
C44 O6 C43 N6 9.8(5) . . . . ?
C44 O6 C43 C42 -171.0(4) . . . . ?
C41 C42 C43 N6 3.7(8) . . . . ?
C41 C42 C43 O6 -175.3(4) . . . . ?
C43 O6 C44 C45 -25.2(5) . . . . ?
C43 N6 C45 C52 -148.1(4) . . . . ?
Zn2 N6 C45 C52 41.2(5) . . . . ?
C43 N6 C45 C44 -25.3(4) . . . . ?
Zn2 N6 C45 C44 164.0(3) . . . . ?
O6 C44 C45 N6 30.2(4) . . . . ?
O6 C44 C45 C52 153.5(4) . . . . ?
N5 C39 C46 C51 -99.5(5) . . . . ?
C40 C39 C46 C51 146.0(4) . . . . ?
N5 C39 C46 C47 76.1(5) . . . . ?
C40 C39 C46 C47 -38.5(6) . . . . ?
C51 C46 C47 C48 -0.4(7) . . . . ?
C39 C46 C47 C48 -176.1(4) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C47 C48 C49 C50 1.0(9) . . . . ?
C48 C49 C50 C51 -0.3(8) . . . . ?
C47 C46 C51 C50 1.2(6) . . . . ?
C39 C46 C51 C50 176.8(4) . . . . ?
C49 C50 C51 C46 -0.9(7) . . . . ?
N6 C45 C52 C53 32.0(5) . . . . ?
C44 C45 C52 C53 -83.3(5) . . . . ?
N6 C45 C52 C57 -148.1(4) . . . . ?
C44 C45 C52 C57 96.6(5) . . . . ?
C57 C52 C53 C54 -0.6(6) . . . . ?
C45 C52 C53 C54 179.4(4) . . . . ?
C52 C53 C54 C55 0.4(7) . . . . ?
C53 C54 C55 C56 -1.4(8) . . . . ?
C54 C55 C56 C57 2.5(7) . . . . ?
C55 C56 C57 C52 -2.6(7) . . . . ?
C53 C52 C57 C56 1.6(6) . . . . ?
C45 C52 C57 C56 -178.3(4) . . . . ?
C60 N7 C58 C65 -141.4(4) . . . . ?
Zn2 N7 C58 C65 73.7(4) . . . . ?
C60 N7 C58 C59 -14.4(5) . . . . ?
Zn2 N7 C58 C59 -159.4(3) . . . . ?
C60 O7 C59 C58 -14.4(5) . . . . ?
N7 C58 C59 O7 17.3(5) . . . . ?
C65 C58 C59 O7 139.0(4) . . . . ?
C58 N7 C60 O7 6.3(5) . . . . ?
Zn2 N7 C60 O7 153.8(3) . . . . ?
C58 N7 C60 C61 -172.4(4) . . . . ?
Zn2 N7 C60 C61 -24.9(6) . . . . ?
C59 O7 C60 N7 5.5(5) . . . . ?
C59 O7 C60 C61 -175.6(4) . . . . ?
N7 C60 C61 C62 2.4(7) . . . . ?
O7 C60 C61 C62 -176.3(4) . . . . ?
C64 N8 C62 O8 9.0(5) . . . . ?
Zn2 N8 C62 O8 -163.0(3) . . . . ?
C64 N8 C62 C61 -173.4(5) . . . . ?
Zn2 N8 C62 C61 14.5(6) . . . . ?
C63 O8 C62 N8 7.4(5) . . . . ?
C63 O8 C62 C61 -170.5(4) . . . . ?
C60 C61 C62 N8 4.2(8) . . . . ?
C60 C61 C62 O8 -178.3(4) . . . . ?
C62 O8 C63 C64 -19.8(5) . . . . ?
C62 N8 C64 C71 -143.6(4) . . . . ?
Zn2 N8 C64 C71 27.5(5) . . . . ?
C62 N8 C64 C63 -20.2(5) . . . . ?
Zn2 N8 C64 C63 150.8(3) . . . . ?
O8 C63 C64 N8 23.8(4) . . . . ?
O8 C63 C64 C71 145.4(4) . . . . ?
N7 C58 C65 C70 -90.8(5) . . . . ?
C59 C58 C65 C70 151.8(4) . . . . ?
N7 C58 C65 C66 87.6(5) . . . . ?
C59 C58 C65 C66 -29.9(6) . . . . ?
C70 C65 C66 C67 -0.6(7) . . . . ?
C58 C65 C66 C67 -178.9(4) . . . . ?
C65 C66 C67 C68 0.2(7) . . . . ?
C66 C67 C68 C69 0.9(8) . . . . ?
C67 C68 C69 C70 -1.7(8) . . . . ?
C68 C69 C70 C65 1.3(7) . . . . ?
C66 C65 C70 C69 -0.2(6) . . . . ?
C58 C65 C70 C69 178.3(4) . . . . ?
N8 C64 C71 C76 49.3(5) . . . . ?
C63 C64 C71 C76 -65.7(5) . . . . ?
N8 C64 C71 C72 -128.7(4) . . . . ?
C63 C64 C71 C72 116.4(4) . . . . ?
C76 C71 C72 C73 0.4(6) . . . . ?
C64 C71 C72 C73 178.5(4) . . . . ?
C71 C72 C73 C74 1.2(7) . . . . ?
C72 C73 C74 C75 -2.4(7) . . . . ?
C73 C74 C75 C76 1.9(7) . . . . ?
C72 C71 C76 C75 -0.9(7) . . . . ?
C64 C71 C76 C75 -178.9(4) . . . . ?
C74 C75 C76 C71 -0.3(7) . . . . ?
