#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/68/2206867.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206867
loop_
_publ_author_name
'Tong, Yi-Ping'
'Lin, Yan-Wen'
'Ng, Seik Weng'
_publ_section_title
;Bis[μ-2-(1-butylbenzimidazol-2-yl)phenolato]-1κN³:2κO;1κO:2κN³-bis{[2-(1-butylbenzimidazol-2-yl)phenolato-κ²N³,O]zinc(II)}
 2-(1-butylbenzimidazol-2-yl)phenol disolvate
;
_journal_coeditor_code           BT6722
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1915
_journal_page_last               m1917
_journal_paper_doi               10.1107/S1600536805027418
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn2 (C17 H17 N2 O)4], 2C17 H18 N2 O'
_chemical_formula_moiety         'C68 H68 N8 O4 Zn2, 2C17 H18 N2 O'
_chemical_formula_sum            'C102 H104 N12 O6 Zn2'
_chemical_formula_weight         1724.71
_chemical_name_systematic
;
Bis[μ-2-(1-butylbenzimidazol-2-yl)phenolato]-κ²N³,O';κ²N^3'^,O-
bis{[2-(1-butylbenzimidazol-2-yl)phenolato-κ²N³,O]zinc(II)}
2-(1-butylbenzimidazol-2-yl)phenol disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.070(2)
_cell_angle_beta                 105.9270(10)
_cell_angle_gamma                103.382(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7500(10)
_cell_length_b                   11.8390(10)
_cell_length_c                   18.709(2)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.2
_cell_volume                     2210.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11754
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+0.1952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.172
_refine_ls_wR_factor_ref         0.196
_reflns_number_gt                5409
_reflns_number_total             7679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6722.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2210.0(3)
_cod_database_code               2206867
_cod_database_fobs_code          2206867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 0.69644(5) 0.70785(4) 0.55340(3) 0.0418(2) Uani d . 1 . . Zn
O1 0.7406(3) 0.8693(2) 0.6018(2) 0.0450(10) Uani d . 1 . . O
O2 0.5744(3) 0.6050(3) 0.5926(2) 0.0480(10) Uani d . 1 . . O
O3 0.7220(4) 0.9044(3) 0.7397(2) 0.0610(10) Uani d . 1 . . O
N1 0.8772(3) 0.6890(3) 0.6046(2) 0.0440(10) Uani d . 1 . . N
N2 1.0742(4) 0.7532(4) 0.6909(2) 0.0570(10) Uani d . 1 B . N
N3 0.3755(3) 0.3031(3) 0.5570(2) 0.0400(10) Uani d . 1 . . N
N4 0.4792(4) 0.3909(3) 0.6725(2) 0.0480(10) Uani d . 1 D . N
N5 0.7649(5) 1.0366(4) 0.9307(3) 0.0730(10) Uani d . 1 . . N
N6 0.8909(5) 1.1168(4) 0.8609(2) 0.0650(10) Uani d . 1 B . N
C1 0.8604(2) 0.9408(2) 0.6051(2) 0.0450(10) Uani d G 1 . . C
C2 0.8642(3) 1.0558(2) 0.5917(2) 0.0570(10) Uani d G 1 . . C
C3 0.9840(4) 1.1319(2) 0.5918(2) 0.078(2) Uani d G 1 . . C
C4 1.0999(3) 1.0932(3) 0.6053(2) 0.084(2) Uani d G 1 . . C
C5 1.0961(2) 0.9783(3) 0.6187(2) 0.072(2) Uani d G 1 . . C
C6 0.9763(3) 0.9021(2) 0.6186(2) 0.0500(10) Uani d G 1 . . C
C7 0.9759(4) 0.7827(4) 0.6374(3) 0.0500(10) Uani d . 1 . . C
C8 1.1850(4) 0.8313(6) 0.7518(3) 0.081(2) Uani d DU 1 . . C
C9 1.3221(7) 0.8300(10) 0.7426(5) 0.092(4) Uani d PDU 0.530(10) B 1 C
C10 1.4310(10) 0.9180(10) 0.8052(6) 0.120(5) Uani d PDU 0.530(10) B 1 C
C11 1.4355(6) 0.8720(10) 0.8813(4) 0.162(7) Uani d PDU 0.530(10) B 1 C
C9' 1.3211(6) 0.8300(10) 0.7408(4) 0.105(5) Uani d PRDU 0.470(10) B 2 C
C10' 1.4300(10) 0.865(2) 0.8171(8) 0.140(6) Uani d PDU 0.470(10) B 2 C
C11' 1.425(2) 0.985(2) 0.8522(11) 0.196(9) Uani d PDU 0.470(10) B 2 C
C12 1.0350(3) 0.6356(2) 0.6917(2) 0.0560(10) Uani d G 1 . . C
C13 1.0914(3) 0.5574(3) 0.7343(2) 0.074(2) Uani d G 1 B . C
C14 1.0223(4) 0.4402(3) 0.7245(2) 0.082(2) Uani d G 1 B . C
C15 0.8968(4) 0.4011(2) 0.6720(2) 0.078(2) Uani d G 1 B . C
C16 0.8404(3) 0.4792(3) 0.6294(2) 0.0580(10) Uani d G 1 B . C
C17 0.9095(3) 0.5965(2) 0.6392(2) 0.0470(10) Uani d G 1 B . C
C18 0.4445(2) 0.6056(2) 0.5782(2) 0.0420(10) Uani d G 1 . . C
C19 0.4003(3) 0.7044(2) 0.5589(2) 0.0520(10) Uani d G 1 . . C
C20 0.2659(3) 0.7017(2) 0.5456(2) 0.0590(10) Uani d G 1 . . C
C21 0.1756(2) 0.6001(3) 0.5515(2) 0.0580(10) Uani d G 1 . . C
C22 0.2198(2) 0.5013(2) 0.5708(2) 0.0530(10) Uani d G 1 . . C
C23 0.3543(3) 0.5041(2) 0.5841(2) 0.0410(10) Uani d G 1 . . C
C24 0.4017(4) 0.3997(4) 0.6039(2) 0.0390(10) Uani d . 1 . . C
C25 0.5261(6) 0.4783(5) 0.7369(3) 0.071(2) Uani d DU 1 . . C
C26 0.4330(10) 0.4520(10) 0.7867(6) 0.095(3) Uani d PDU 0.680(10) D 3 C
C27 0.4840(10) 0.5510(10) 0.8524(6) 0.134(5) Uani d PDU 0.680(10) D 3 C
C26' 0.460(3) 0.459(2) 0.8000(10) 0.104(6) Uani d PDU 0.320(10) D 4 C
C28 0.405(2) 0.520(2) 0.9089(7) 0.200(8) Uani d PDU 0.680(10) D 3 C
C27' 0.550(3) 0.539(3) 0.8720(7) 0.142(8) Uani d PDU 0.320(10) D 4 C
C28' 0.504(4) 0.653(2) 0.876(2) 0.213(13) Uani d PDU 0.320(10) D 4 C
C29 0.5063(3) 0.2844(2) 0.6703(2) 0.0490(10) Uani d G 1 . . C
C30 0.5811(3) 0.2283(3) 0.72270(10) 0.066(2) Uani d G 1 D . C
C31 0.5905(3) 0.1165(3) 0.7026(2) 0.073(2) Uani d G 1 D . C
C32 0.5251(3) 0.0608(2) 0.6302(2) 0.068(2) Uani d G 1 D . C
C33 0.4503(3) 0.1169(2) 0.57780(10) 0.0580(10) Uani d G 1 D . C
C34 0.4409(3) 0.2287(2) 0.59790(10) 0.0430(10) Uani d G 1 D . C
C35 0.7922(3) 0.8469(3) 0.7902(2) 0.0500(10) Uani d G 1 . . C
C36 0.8063(3) 0.7364(3) 0.77110(10) 0.0550(10) Uani d G 1 . . C
C37 0.8760(4) 0.6798(2) 0.8255(2) 0.067(2) Uani d G 1 . . C
C38 0.9316(4) 0.7337(3) 0.8990(2) 0.079(2) Uani d G 1 . . C
C39 0.9175(4) 0.8442(3) 0.91810(10) 0.075(2) Uani d G 1 . . C
C40 0.8479(3) 0.9007(2) 0.8637(2) 0.0560(10) Uani d G 1 . . C
C41 0.8324(5) 1.0176(4) 0.8851(3) 0.0590(10) Uani d . 1 . . C
C42 0.9734(6) 1.1286(6) 0.8107(4) 0.094(2) Uani d DU 1 . . C
C43 1.1220(8) 1.1900(10) 0.8427(9) 0.119(4) Uani d PDU 0.530(10) B 1 C
C44 1.1929(9) 1.1180(10) 0.8977(9) 0.144(5) Uani d PDU 0.530(10) B 1 C
C45 1.3452(7) 1.1640(10) 0.9104(7) 0.188(8) Uani d PDU 0.530(10) B 1 C
C43' 1.1172(7) 1.1280(10) 0.8533(7) 0.116(5) Uani d PRDU 0.470(10) B 2 C
C44' 1.1840(10) 1.2390(10) 0.9090(10) 0.151(6) Uani d PDU 0.470(10) B 2 C
C45' 1.3260(10) 1.236(2) 0.9540(10) 0.178(9) Uani d PDU 0.470(10) B 2 C
C46 0.8589(4) 1.2070(3) 0.8927(2) 0.069(2) Uani d G 1 . . C
C47 0.8865(4) 1.3272(4) 0.8902(2) 0.093(2) Uani d G 1 B . C
C48 0.8345(5) 1.3962(3) 0.9307(3) 0.111(3) Uani d G 1 B . C
C49 0.7549(5) 1.3452(4) 0.9736(3) 0.114(3) Uani d G 1 B . C
C50 0.7273(4) 1.2251(4) 0.9761(2) 0.103(2) Uani d G 1 B . C
C51 0.7793(4) 1.1560(3) 0.9356(2) 0.073(2) Uani d G 1 B . C
H3o 0.7339 0.8916 0.6988 0.091 Uiso calc R 1 . . H
H2 0.7866 1.0817 0.5827 0.069 Uiso calc R 1 . . H
H3 0.9865 1.2088 0.5828 0.094 Uiso calc R 1 . . H
H4 1.1800 1.1442 0.6054 0.100 Uiso calc R 1 . . H
H5 1.1737 0.9524 0.6277 0.086 Uiso calc R 1 . . H
H8a 1.1802 0.8064 0.7997 0.097 Uiso calc R 1 A 1 H
H8b 1.1748 0.9106 0.7515 0.097 Uiso calc R 1 A 1 H
H9a 1.3267 0.8517 0.6940 0.111 Uiso calc PR 0.530(10) B 1 H
H9b 1.3356 0.7519 0.7459 0.111 Uiso calc PR 0.530(10) B 1 H
H10a 1.4117 0.9934 0.8057 0.144 Uiso calc PR 0.530(10) B 1 H
H10b 1.5176 0.9263 0.7963 0.144 Uiso calc PR 0.530(10) B 1 H
H11a 1.5061 0.9237 0.9204 0.243 Uiso calc PR 0.530(10) B 1 H
H11b 1.4514 0.7951 0.8799 0.243 Uiso calc PR 0.530(10) B 1 H
H11c 1.3514 0.8672 0.8911 0.243 Uiso calc PR 0.530(10) B 1 H
H9c 1.3416 0.8845 0.7062 0.126 Uiso calc PR 0.470(10) B 2 H
H9d 1.3183 0.7524 0.7200 0.126 Uiso calc PR 0.470(10) B 2 H
H10c 1.5173 0.8709 0.8104 0.168 Uiso calc PR 0.470(10) B 2 H
H10d 1.4146 0.8063 0.8501 0.168 Uiso calc PR 0.470(10) B 2 H
H11d 1.5004 1.0129 0.8958 0.294 Uiso calc PR 0.470(10) B 2 H
H11e 1.3437 0.9754 0.8661 0.294 Uiso calc PR 0.470(10) B 2 H
H11f 1.4267 1.0396 0.8164 0.294 Uiso calc PR 0.470(10) B 2 H
H13 1.1753 0.5836 0.7694 0.089 Uiso calc R 1 . . H
H14 1.0600 0.3879 0.7530 0.098 Uiso calc R 1 . . H
H15 0.8506 0.3227 0.6655 0.094 Uiso calc R 1 . . H
H16 0.7565 0.4531 0.5943 0.070 Uiso calc R 1 . . H
H19 0.4607 0.7723 0.5549 0.062 Uiso calc R 1 . . H
H20 0.2363 0.7678 0.5327 0.071 Uiso calc R 1 . . H
H21 0.0857 0.5983 0.5426 0.069 Uiso calc R 1 . . H
H22 0.1595 0.4334 0.5748 0.063 Uiso calc R 1 . . H
H25a 0.5275 0.5551 0.7208 0.085 Uiso calc R 1 C 3 H
H25b 0.6166 0.4785 0.7651 0.085 Uiso calc R 1 C 3 H
H26a 0.4353 0.3773 0.8054 0.113 Uiso calc PR 0.680(10) D 3 H
H26b 0.3418 0.4482 0.7582 0.113 Uiso calc PR 0.680(10) D 3 H
H27a 0.5783 0.5617 0.8765 0.161 Uiso calc PR 0.680(10) D 3 H
H27b 0.4706 0.6242 0.8340 0.161 Uiso calc PR 0.680(10) D 3 H
H28a 0.4361 0.5817 0.9500 0.300 Uiso calc PR 0.680(10) D 3 H
H28b 0.4188 0.4484 0.9271 0.300 Uiso calc PR 0.680(10) D 3 H
H28c 0.3116 0.5109 0.8848 0.300 Uiso calc PR 0.680(10) D 3 H
H26c 0.4477 0.3776 0.8094 0.124 Uiso calc PR 0.320(10) D 4 H
H26d 0.3732 0.4753 0.7852 0.124 Uiso calc PR 0.320(10) D 4 H
H27c 0.5433 0.5004 0.9156 0.170 Uiso calc PR 0.320(10) D 4 H
H27d 0.6425 0.5576 0.8718 0.170 Uiso calc PR 0.320(10) D 4 H
H28d 0.5437 0.6949 0.9251 0.319 Uiso calc PR 0.320(10) D 4 H
H28e 0.4084 0.6343 0.8639 0.319 Uiso calc PR 0.320(10) D 4 H
H28f 0.5317 0.7009 0.8401 0.319 Uiso calc PR 0.320(10) D 4 H
H30 0.6249 0.2656 0.7711 0.079 Uiso calc R 1 . . H
H31 0.6406 0.0790 0.7376 0.088 Uiso calc R 1 . . H
H32 0.5314 -0.0140 0.6168 0.082 Uiso calc R 1 . . H
H33 0.4065 0.0797 0.5294 0.069 Uiso calc R 1 . . H
H36 0.7691 0.7003 0.7220 0.066 Uiso calc R 1 . . H
H37 0.8854 0.6059 0.8127 0.081 Uiso calc R 1 . . H
H38 0.9782 0.6958 0.9354 0.095 Uiso calc R 1 . . H
H39 0.9547 0.8802 0.9672 0.089 Uiso calc R 1 . . H
H42a 0.9351 1.1702 0.7706 0.112 Uiso calc R 1 B 1 H
H42b 0.9662 1.0507 0.7882 0.112 Uiso calc R 1 B 1 H
H43a 1.1325 1.2668 0.8683 0.143 Uiso calc PR 0.530(10) B 1 H
H43b 1.1624 1.2009 0.8023 0.143 Uiso calc PR 0.530(10) B 1 H
H44a 1.1635 1.0355 0.8772 0.173 Uiso calc PR 0.530(10) B 1 H
H44b 1.1722 1.1251 0.9448 0.173 Uiso calc PR 0.530(10) B 1 H
H45a 1.3932 1.1348 0.9536 0.282 Uiso calc PR 0.530(10) B 1 H
H45b 1.3692 1.2480 0.9183 0.282 Uiso calc PR 0.530(10) B 1 H
H45c 1.3677 1.1381 0.8672 0.282 Uiso calc PR 0.530(10) B 1 H
H43c 1.1162 1.0595 0.8799 0.139 Uiso calc PR 0.470(10) B 2 H
H43d 1.1681 1.1234 0.8181 0.139 Uiso calc PR 0.470(10) B 2 H
H44c 1.1311 1.2451 0.9432 0.181 Uiso calc PR 0.470(10) B 2 H
H44d 1.1878 1.3074 0.8825 0.181 Uiso calc PR 0.470(10) B 2 H
H45d 1.3449 1.2683 1.0047 0.268 Uiso calc PR 0.470(10) B 2 H
H45e 1.3895 1.2800 0.9318 0.268 Uiso calc PR 0.470(10) B 2 H
H45f 1.3320 1.1558 0.9522 0.268 Uiso calc PR 0.470(10) B 2 H
H47 0.9398 1.3613 0.8615 0.112 Uiso calc R 1 . . H
H48 0.8530 1.4766 0.9290 0.133 Uiso calc R 1 . . H
H49 0.7201 1.3914 1.0007 0.137 Uiso calc R 1 . . H
H50 0.6741 1.1909 1.0048 0.124 Uiso calc R 1 . . H
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 . 111.30(10) yes
O1 Zn1 N1 . 92.50(10) yes
O1 Zn1 N3 2_666 111.90(10) yes
O2 Zn1 N1 . 106.40(10) yes
O2 Zn1 N3 2_666 110.40(10) yes
N1 Zn1 N3 2_666 123.1(2) yes
C1 O1 Zn1 . 118.1(2) no
C18 O2 Zn1 . 123.0(2) no
C7 N1 C17 . 106.6(3) no
C7 N1 Zn1 . 119.6(3) no
C17 N1 Zn1 . 128.2(3) no
C12 N2 C7 . 107.2(4) no
C12 N2 C8 . 122.6(4) no
C7 N2 C8 . 128.4(4) no
C24 N3 C34 . 105.7(3) no
C24 N3 Zn1 2_666 124.4(3) no
C34 N3 Zn1 2_666 127.7(3) no
C24 N4 C29 . 108.0(3) no
C24 N4 C25 . 126.5(4) no
C29 N4 C25 . 125.5(4) no
C41 N5 C51 . 103.9(4) no
C46 N6 C41 . 107.4(5) no
C46 N6 C42 . 124.4(5) no
C41 N6 C42 . 128.2(5) no
O1 C1 C2 . 117.6(2) no
O1 C1 C6 . 122.3(2) no
C2 C1 C6 . 120.0 no
C1 C2 C3 . 120.0 no
C4 C3 C2 . 120.0 no
C3 C4 C5 . 120.0 no
C6 C5 C4 . 120.0 no
C5 C6 C1 . 120.0 no
C5 C6 C7 . 119.2(3) no
C1 C6 C7 . 120.7(3) no
N1 C7 N2 . 110.8(4) no
N1 C7 C6 . 123.7(4) no
N2 C7 C6 . 125.4(4) no
N2 C8 C9 . 111.6(5) no
N2 C8 C9' . 110.8(6) no
C8 C9 C10 . 108.6(6) no
C9 C10 C11 . 109.0(7) no
C8 C9' C10' . 109.1(6) no
C9' C10' C11' . 108.9(7) no
N2 C12 C13 . 133.4(3) no
N2 C12 C17 . 106.5(3) no
C13 C12 C17 . 120.0 no
C12 C13 C14 . 120.0 no
C15 C14 C13 . 120.0 no
C16 C15 C14 . 120.0 no
C15 C16 C17 . 120.0 no
N1 C17 C16 . 131.3(3) no
N1 C17 C12 . 108.7(3) no
C16 C17 C12 . 120.0 no
O2 C18 C19 . 121.9(2) no
O2 C18 C23 . 118.1(2) no
C19 C18 C23 . 120.0 no
C20 C19 C18 . 120.0 no
C19 C20 C21 . 120.0 no
C22 C21 C20 . 120.0 no
C21 C22 C23 . 120.0 no
C22 C23 C18 . 120.0 no
C22 C23 C24 . 120.4(2) no
C18 C23 C24 . 119.6(2) no
N3 C24 N4 . 111.5(4) no
N3 C24 C23 . 124.8(4) no
N4 C24 C23 . 123.7(4) no
N4 C25 C26 . 109.6(5) no
N4 C25 C26' . 118.1(8) no
C25 C26 C27 . 107.4(6) no
C28 C27 C26 . 109.0(7) no
C25 C26' C27' . 109.7(8) no
C28' C27' C26' . 109.1(8) no
N4 C29 C30 . 133.8(2) no
N4 C29 C34 . 106.2(2) no
C30 C29 C34 . 120.0 no
C31 C30 C29 . 120.0 no
C30 C31 C32 . 120.0 no
C31 C32 C33 . 120.0 no
C34 C33 C32 . 120.0 no
N3 C34 C33 . 131.4(2) no
N3 C34 C29 . 108.6(2) no
C33 C34 C29 . 120.0 no
O3 C35 C36 . 122.3(3) no
O3 C35 C40 . 117.7(3) no
C36 C35 C40 . 120.0 no
C35 C36 C37 . 120.0 no
C38 C37 C36 . 120.0 no
C37 C38 C39 . 120.0 no
C40 C39 C38 . 120.0 no
C39 C40 C35 . 120.0 no
C39 C40 C41 . 119.3(3) no
C35 C40 C41 . 120.7(3) no
N5 C41 N6 . 113.2(5) no
N5 C41 C40 . 123.6(5) no
N6 C41 C40 . 123.2(5) no
N6 C42 C43 . 118.4(8) no
N6 C42 C43' . 110.2(7) no
C42 C43 C44 . 110.2(6) no
C43 C44 C45 . 107.5(6) no
C44' C43' C42 . 109.8(6) no
C43' C44' C45' . 109.4(7) no
N6 C46 C47 . 135.3(4) no
N6 C46 C51 . 104.7(4) no
C47 C46 C51 . 120.0 no
C46 C47 C48 . 120.0 no
C47 C48 C49 . 120.0 no
C50 C49 C48 . 120.0 no
C49 C50 C51 . 120.0 no
N5 C51 C50 . 129.2(4) no
N5 C51 C46 . 110.8(4) no
C50 C51 C46 . 120.0 no
C3 C2 H2 . 120.0 no
C1 C2 H2 . 120.0 no
C2 C3 H3 . 120.0 no
C4 C3 H3 . 120.0 no
C5 C4 H4 . 120.0 no
C3 C4 H4 . 120.0 no
C4 C5 H5 . 120.0 no
C6 C5 H5 . 120.0 no
N2 C8 H8a . 109.3 no
C9 C8 H8a . 109.3 no
C9' C8 H8a . 110.4 no
N2 C8 H8b . 109.3 no
C9 C8 H8b . 109.3 no
C9' C8 H8b . 109.0 no
H8a C8 H8b . 108.0 no
C8 C9 H9a . 110.0 no
C10 C9 H9a . 110.0 no
C8 C9 H9b . 110.0 no
C10 C9 H9b . 110.0 no
H9a C9 H9b . 108.3 no
C9 C10 H10a . 109.9 no
C11 C10 H10a . 109.9 no
C9 C10 H10b . 109.9 no
C11 C10 H10b . 109.9 no
H10a C10 H10b . 108.3 no
C10 C11 H11a . 109.5 no
C10 C11 H11b . 109.5 no
H11a C11 H11b . 109.5 no
C10 C11 H11c . 109.5 no
H11a C11 H11c . 109.5 no
H11b C11 H11c . 109.5 no
C8 C9' H9c . 109.9 no
C10' C9' H9c . 109.9 no
C8 C9' H9d . 109.9 no
C10' C9' H9d . 109.9 no
H9c C9' H9d . 108.3 no
C9' C10' H10c . 109.9 no
C11' C10' H10c . 109.9 no
C9' C10' H10d . 109.9 no
C11' C10' H10d . 109.9 no
H10c C10' H10d . 108.3 no
C10' C11' H11d . 109.5 no
C10' C11' H11e . 109.5 no
H11d C11' H11e . 109.5 no
C10' C11' H11f . 109.5 no
H11d C11' H11f . 109.5 no
H11e C11' H11f . 109.5 no
C12 C13 H13 . 120.0 no
C14 C13 H13 . 120.0 no
C15 C14 H14 . 120.0 no
C13 C14 H14 . 120.0 no
C14 C15 H15 . 120.0 no
C16 C15 H15 . 120.0 no
C17 C16 H16 . 120.0 no
C15 C16 H16 . 120.0 no
C18 C19 H19 . 120.0 no
C20 C19 H19 . 120.0 no
C21 C20 H20 . 120.0 no
C19 C20 H20 . 120.0 no
C20 C21 H21 . 120.0 no
C22 C21 H21 . 120.0 no
C23 C22 H22 . 120.0 no
C21 C22 H22 . 120.0 no
N4 C25 H25a . 109.8 no
C26' C25 H25a . 111.7 no
C26 C25 H25a . 109.8 no
N4 C25 H25b . 109.8 no
C26' C25 H25b . 98.4 no
C26 C25 H25b . 109.8 no
H25a C25 H25b . 108.2 no
C25 C26 H26a . 110.2 no
C27 C26 H26a . 110.2 no
C25 C26 H26b . 110.2 no
C27 C26 H26b . 110.2 no
H26a C26 H26b . 108.5 no
C28 C27 H27a . 109.9 no
C26 C27 H27a . 109.9 no
C28 C27 H27b . 109.9 no
C26 C27 H27b . 109.9 no
H27a C27 H27b . 108.3 no
C27 C28 H28a . 109.5 no
C27 C28 H28b . 109.5 no
H28a C28 H28b . 109.5 no
C27 C28 H28c . 109.5 no
H28a C28 H28c . 109.5 no
H28b C28 H28c . 109.5 no
C25 C26' H26c . 109.7 no
C27' C26' H26c . 109.7 no
C25 C26' H26d . 109.7 no
C27' C26' H26d . 109.7 no
H26c C26' H26d . 108.2 no
C28' C27' H27c . 109.9 no
C26' C27' H27c . 109.9 no
C28' C27' H27d . 109.9 no
C26' C27' H27d . 109.9 no
H27c C27' H27d . 108.3 no
C27' C28' H28d . 109.5 no
C27' C28' H28e . 109.5 no
H28d C28' H28e . 109.5 no
C27' C28' H28f . 109.5 no
H28d C28' H28f . 109.5 no
H28e C28' H28f . 109.5 no
C31 C30 H30 . 120.0 no
C29 C30 H30 . 120.0 no
C32 C31 H31 . 120.0 no
C30 C31 H31 . 120.0 no
C33 C32 H32 . 120.0 no
C31 C32 H32 . 120.0 no
C32 C33 H33 . 120.0 no
C34 C33 H33 . 120.0 no
C37 C36 H36 . 120.0 no
C35 C36 H36 . 120.0 no
C36 C37 H37 . 120.0 no
C38 C37 H37 . 120.0 no
C39 C38 H38 . 120.0 no
C37 C38 H38 . 120.0 no
C38 C39 H39 . 120.0 no
C40 C39 H39 . 120.0 no
N6 C42 H42a . 107.7 no
C43 C42 H42a . 107.7 no
C43' C42 H42a . 133.8 no
N6 C42 H42b . 107.7 no
C43 C42 H42b . 107.7 no
C43' C42 H42b . 85.4 no
H42a C42 H42b . 107.1 no
C42 C43 H43a . 109.6 no
C44 C43 H43a . 109.6 no
C42 C43 H43b . 109.6 no
C44 C43 H43b . 109.6 no
H43a C43 H43b . 108.1 no
C43 C44 H44a . 110.2 no
C45 C44 H44a . 110.2 no
C43 C44 H44b . 110.2 no
C45 C44 H44b . 110.2 no
H44a C44 H44b . 108.5 no
C44 C45 H45a . 109.5 no
C44 C45 H45b . 109.5 no
H45a C45 H45b . 109.5 no
C44 C45 H45c . 109.5 no
H45a C45 H45c . 109.5 no
H45b C45 H45c . 109.5 no
C44' C43' H43c . 109.7 no
C42 C43' H43c . 109.7 no
C44' C43' H43d . 109.7 no
C42 C43' H43d . 109.7 no
H43c C43' H43d . 108.2 no
C43' C44' H44c . 109.8 no
C45' C44' H44c . 109.8 no
C43' C44' H44d . 109.8 no
C45' C44' H44d . 109.8 no
H44c C44' H44d . 108.2 no
C44' C45' H45d . 109.5 no
C44' C45' H45e . 109.5 no
H45d C45' H45e . 109.5 no
C44' C45' H45f . 109.5 no
H45d C45' H45f . 109.5 no
H45e C45' H45f . 109.5 no
C46 C47 H47 . 120.0 no
C48 C47 H47 . 120.0 no
C49 C48 H48 . 120.0 no
C47 C48 H48 . 120.0 no
C48 C49 H49 . 120.0 no
C50 C49 H49 . 120.0 no
C51 C50 H50 . 120.0 no
C49 C50 H50 . 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.963(3) yes
Zn1 O2 . 1.904(3) yes
Zn1 N1 . 1.987(3) yes
Zn1 N3 2_666 1.981(3) yes
O1 C1 . 1.351(3) no
O2 C18 . 1.349(3) no
O3 C35 . 1.357(4) no
N1 C7 . 1.327(5) no
N1 C17 . 1.367(4) no
N2 C12 . 1.361(5) no
N2 C7 . 1.366(6) no
N2 C8 . 1.484(6) no
N3 C24 . 1.329(5) no
N3 C34 . 1.386(4) no
N3 Zn1 2_666 1.981(3) no
N4 C24 . 1.349(5) no
N4 C29 . 1.359(4) no
N4 C25 . 1.438(6) no
N5 C41 . 1.303(7) no
N5 C51 . 1.381(5) no
N6 C46 . 1.352(5) no
N6 C41 . 1.361(7) no
N6 C42 . 1.450(8) no
C1 C2 . 1.3900 no
C1 C6 . 1.3900 no
C2 C3 . 1.3900 no
C3 C4 . 1.3900 no
C4 C5 . 1.3900 no
C5 C6 . 1.3900 no
C6 C7 . 1.474(5) no
C8 C9 . 1.534(5) no
C8 C9' . 1.535(5) no
C9 C10 . 1.542(5) no
C10 C11 . 1.544(5) no
C9' C10' . 1.540(5) no
C10' C11' . 1.545(5) no
C12 C13 . 1.3900 no
C12 C17 . 1.3900 no
C13 C14 . 1.3900 no
C14 C15 . 1.3900 no
C15 C16 . 1.3900 no
C16 C17 . 1.3900 no
C18 C19 . 1.3900 no
C18 C23 . 1.3900 no
C19 C20 . 1.3900 no
C20 C21 . 1.3900 no
C21 C22 . 1.3900 no
C22 C23 . 1.3900 no
C23 C24 . 1.470(5) no
C25 C26 . 1.538(5) no
C25 C26' . 1.538(5) no
C26 C27 . 1.542(5) no
C27 C28 . 1.532(5) no
C26' C27' . 1.542(5) no
C27' C28' . 1.540(5) no
C29 C30 . 1.3900 no
C29 C34 . 1.3900 no
C30 C31 . 1.3900 no
C31 C32 . 1.3900 no
C32 C33 . 1.3900 no
C33 C34 . 1.3900 no
C35 C36 . 1.3900 no
C35 C40 . 1.3900 no
C36 C37 . 1.3900 no
C37 C38 . 1.3900 no
C38 C39 . 1.3900 no
C39 C40 . 1.3900 no
C40 C41 . 1.478(6) no
C42 C43 . 1.527(5) no
C42 C43' . 1.536(5) no
C43 C44 . 1.533(5) no
C44 C45 . 1.548(5) no
C43' C44' . 1.533(5) no
C44' C45' . 1.540(5) no
C46 C47 . 1.39 no
C46 C51 . 1.39 no
C47 C48 . 1.39 no
C48 C49 . 1.39 no
C49 C50 . 1.39 no
C50 C51 . 1.39 no
O3 H3o . 0.82 no
C2 H2 . 0.93 no
C3 H3 . 0.93 no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C8 H8a . 0.97 no
C8 H8b . 0.97 no
C9 H9a . 0.97 no
C9 H9b . 0.97 no
C10 H10a . 0.97 no
C10 H10b . 0.97 no
C11 H11a . 0.96 no
C11 H11b . 0.96 no
C11 H11c . 0.96 no
C9' H9c . 0.97 no
C9' H9d . 0.97 no
C10' H10c . 0.97 no
C10' H10d . 0.97 no
C11' H11d . 0.96 no
C11' H11e . 0.96 no
C11' H11f . 0.96 no
C13 H13 . 0.93 no
C14 H14 . 0.93 no
C15 H15 . 0.93 no
C16 H16 . 0.93 no
C19 H19 . 0.93 no
C20 H20 . 0.93 no
C21 H21 . 0.93 no
C22 H22 . 0.93 no
C25 H25a . 0.97 no
C25 H25b . 0.97 no
C26 H26a . 0.97 no
C26 H26b . 0.97 no
C27 H27a . 0.97 no
C27 H27b . 0.97 no
C28 H28a . 0.96 no
C28 H28b . 0.96 no
C28 H28c . 0.96 no
C26' H26c . 0.97 no
C26' H26d . 0.97 no
C27' H27c . 0.97 no
C27' H27d . 0.97 no
C28' H28d . 0.96 no
C28' H28e . 0.96 no
C28' H28f . 0.96 no
C30 H30 . 0.93 no
C31 H31 . 0.93 no
C32 H32 . 0.93 no
C33 H33 . 0.93 no
C36 H36 . 0.93 no
C37 H37 . 0.93 no
C38 H38 . 0.93 no
C39 H39 . 0.93 no
C42 H42a . 0.97 no
C42 H42b . 0.97 no
C43 H43a . 0.97 no
C43 H43b . 0.97 no
C44 H44a . 0.97 no
C44 H44b . 0.97 no
C45 H45a . 0.96 no
C45 H45b . 0.96 no
C45 H45c . 0.96 no
C43' H43c . 0.97 no
C43' H43d . 0.97 no
C44' H44c . 0.97 no
C44' H44d . 0.97 no
C45' H45d . 0.96 no
C45' H45e . 0.96 no
C45' H45f . 0.96 no
C47 H47 . 0.93 no
C48 H48 . 0.93 no
C49 H49 . 0.93 no
C50 H50 . 0.93 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3o O1 0.82 1.84 2.660(4) 172 yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O2 Zn1 O1 C1 . 152.8(2) no
N3 Zn1 O1 C1 2_666 -83.1(3) no
N1 Zn1 O1 C1 . 44.1(3) no
O1 Zn1 O2 C18 . 71.5(3) no
N3 Zn1 O2 C18 2_666 -53.3(3) no
N1 Zn1 O2 C18 . 170.9(3) no
O2 Zn1 N1 C7 . -128.1(3) no
O1 Zn1 N1 C7 . -15.1(3) no
N3 Zn1 N1 C7 2_666 103.1(4) no
O2 Zn1 N1 C17 . 21.9(4) no
O1 Zn1 N1 C17 . 134.9(3) no
N3 Zn1 N1 C17 2_666 -106.9(3) no
Zn1 O1 C1 C2 . 139.1(2) no
Zn1 O1 C1 C6 . -38.6(4) no
O1 C1 C2 C3 . -177.7(3) no
C4 C5 C6 C7 . -176.3(4) no
O1 C1 C6 C5 . 177.6(3) no
O1 C1 C6 C7 . -6.1(4) no
C2 C1 C6 C7 . 176.2(4) no
C17 N1 C7 N2 . 2.1(5) no
Zn1 N1 C7 N2 . 157.9(3) no
C17 N1 C7 C6 . -177.1(4) no
Zn1 N1 C7 C6 . -21.3(6) no
C12 N2 C7 N1 . -0.1(5) no
C8 N2 C7 N1 . -164.7(5) no
C12 N2 C7 C6 . 179.0(4) no
C8 N2 C7 C6 . 14.5(8) no
C5 C6 C7 N1 . -143.0(4) no
C1 C6 C7 N1 . 40.7(6) no
C5 C6 C7 N2 . 37.9(6) no
C1 C6 C7 N2 . -138.4(4) no
C12 N2 C8 C9 . 81.2(9) no
C7 N2 C8 C9 . -116.4(8) no
C12 N2 C8 C9' . 82.1(8) no
C7 N2 C8 C9' . -115.5(7) no
N2 C8 C9 C10 . 177.1(8) no
C8 C9 C10 C11 . 67.7(12) no
N2 C8 C9' C10' . -156.0(10) no
C8 C9' C10' C11' . -55(2) no
C7 N2 C12 C13 . -178.6(3) no
C8 N2 C12 C13 . -13.0(6) no
C7 N2 C12 C17 . -1.8(4) no
C8 N2 C12 C17 . 163.8(4) no
N2 C12 C13 C14 . 176.4(4) no
C7 N1 C17 C16 . 177.3(3) no
Zn1 N1 C17 C16 . 24.3(5) no
C7 N1 C17 C12 . -3.3(4) no
Zn1 N1 C17 C12 . -156.2(3) no
C15 C16 C17 N1 . 179.4(4) no
N2 C12 C17 N1 . 3.2(3) no
C13 C12 C17 N1 . -179.5(3) no
N2 C12 C17 C16 . -177.3(3) no
Zn1 O2 C18 C19 . -24.9(4) no
Zn1 O2 C18 C23 . 156.1(2) no
O2 C18 C19 C20 . -179.0(3) no
C21 C22 C23 C24 . -179.5(3) no
O2 C18 C23 C22 . 179.1(3) no
O2 C18 C23 C24 . -1.5(4) no
C19 C18 C23 C24 . 179.5(3) no
C34 N3 C24 N4 . -0.4(5) no
Zn1 N3 C24 N4 2_666 -164.7(3) no
C34 N3 C24 C23 . 178.9(3) no
Zn1 N3 C24 C23 2_666 14.6(5) no
C29 N4 C24 N3 . 0.6(5) no
C25 N4 C24 N3 . -179.6(4) no
C29 N4 C24 C23 . -178.7(3) no
C25 N4 C24 C23 . 1.1(7) no
C22 C23 C24 N3 . 71.0(5) no
C18 C23 C24 N3 . -108.5(4) no
C22 C23 C24 N4 . -109.9(4) no
C18 C23 C24 N4 . 70.7(5) no
C24 N4 C25 C26' . 106(2) no
C29 N4 C25 C26' . -75(2) no
C24 N4 C25 C26 . 96.7(9) no
C29 N4 C25 C26 . -83.6(9) no
N4 C25 C26 C27 . -177.0(10) no
C25 C26 C27 C28 . -173.0(10) no
N4 C25 C26' C27' . 163.0(10) no
C25 C26' C27' C28' . 94(3) no
C24 N4 C29 C30 . 179.0(3) no
C25 N4 C29 C30 . -0.8(6) no
C24 N4 C29 C34 . -0.6(4) no
C25 N4 C29 C34 . 179.7(4) no
N4 C29 C30 C31 . -179.5(4) no
C24 N3 C34 C33 . -179.1(3) no
Zn1 N3 C34 C33 2_666 -15.5(4) no
C24 N3 C34 C29 . 0.0(3) no
Zn1 N3 C34 C29 2_666 163.6(2) no
C32 C33 C34 N3 . 179.1(3) no
N4 C29 C34 N3 . 0.4(3) no
C30 C29 C34 N3 . -179.3(3) no
N4 C29 C34 C33 . 179.6(3) no
O3 C35 C36 C37 . -178.1(3) no
C38 C39 C40 C41 . 179.2(4) no
O3 C35 C40 C39 . 178.2(3) no
O3 C35 C40 C41 . -1.0(4) no
C36 C35 C40 C41 . -179.2(4) no
C51 N5 C41 N6 . 0.7(6) no
C51 N5 C41 C40 . 178.9(4) no
C46 N6 C41 N5 . -0.2(6) no
C42 N6 C41 N5 . 179.6(5) no
C46 N6 C41 C40 . -178.4(4) no
C42 N6 C41 C40 . 1.5(8) no
C39 C40 C41 N5 . -65.0(6) no
C35 C40 C41 N5 . 114.3(5) no
C39 C40 C41 N6 . 113.0(5) no
C35 C40 C41 N6 . -67.8(5) no
C46 N6 C42 C43 . 68.9(8) no
C41 N6 C42 C43 . -111.0(8) no
C46 N6 C42 C43' . 99.6(7) no
C41 N6 C42 C43' . -80.2(8) no
N6 C42 C43 C44 . 67(2) no
C42 C43 C44 C45 . 164.0(10) no
N6 C42 C43' C44' . -68.0(10) no
C42 C43' C44' C45' . 178(2) no
C41 N6 C46 C47 . -179.7(4) no
C42 N6 C46 C47 . 0.4(7) no
C41 N6 C46 C51 . -0.3(4) no
C42 N6 C46 C51 . 179.8(4) no
N6 C46 C47 C48 . 179.3(5) no
C41 N5 C51 C50 . 179.4(3) no
C41 N5 C51 C46 . -0.9(5) no
C49 C50 C51 N5 . 179.6(5) no
N6 C46 C51 N5 . 0.8(4) no
C47 C46 C51 N5 . -179.7(4) no
N6 C46 C51 C50 . -179.5(4) no
