#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/52/1515221.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_1515221
loop_
_publ_author_name
'Pawlicki, Miłosz'
'Morisue, Mitsuhiko'
'Davis, Nicola K. S.'
'McLean, Daniel G.'
'Haley, Joy E.'
'Beuerman, Erich'
'Drobizhev, Mikhail'
'Rebane, Aleksander'
'Thompson, Amber L.'
'Pascu, Sofia I.'
'Accorsi, Gianluca'
'Armaroli, Nicola'
'Anderson, Harry L.'
_publ_section_title
;
 Engineering conjugation in para-phenylene-bridged porphyrin tapes
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1541
_journal_paper_doi               10.1039/c2sc00023g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C136 H122 N16 Zn2, 4(C6 H12), 2(C6 H6)'
_chemical_formula_sum            'C172 H182 N16 Zn2'
_chemical_formula_weight         2604.20
_chemical_melting_point          ?
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-12-20
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                80.953(8)
_cell_angle_beta                 87.360(11)
_cell_angle_gamma                69.226(11)
_cell_formula_units_Z            1
_cell_length_a                   12.428(4)
_cell_length_b                   14.323(5)
_cell_length_c                   21.854(8)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.6
_cell_measurement_theta_min      0.9
_cell_volume                     3592(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details
;
scan:
Number of images: 175
Slice: -60.0000 - 115.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 0.0000
Phi: 0.0000
XTD: 59.6795
2theta: 29.9985
scan:
Number of images: 120
Slice: -60.0000 - 60.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -50.0000
Phi: 0.0000
XTD: 59.6795
2theta: 29.9985
scan:
Number of images: 120
Slice: -60.0000 - 60.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -50.0000
Phi: 120.0000
XTD: 59.6795
2theta: 29.9985
scan:
Number of images: 120
Slice: -60.0000 - 60.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -50.0000
Phi: 240.0000
XTD: 59.6795
2theta: 29.9985
scan:
Number of images: 120
Slice: -10.0000 - 110.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 50.0000
Phi: 0.0000
XTD: 59.6795
2theta: 29.9985
scan:
Number of images: 120
Slice: -10.0000 - 110.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 50.0000
Phi: 120.0000
XTD: 59.6795
2theta: 29.9985
scan:
Number of images: 120
Slice: -10.0000 - 110.0000
Image width: 1.0000
Exp time: 2.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 50.0000
Phi: 240.0000
XTD: 59.6795
2theta: 29.9985
;
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58776
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         31.733
_diffrn_reflns_theta_min         0.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_exptl_crystal_colour            clear_intense_green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         22840
_refine_ls_number_restraints     648
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.0007499
_refine_ls_shift/su_mean         0.0000562
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
94.9 153. 87.7 32.7 6.79
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2040
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2040
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                18736
_reflns_number_total             22887
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.43
_oxford_diffrn_Wilson_scale      2.50
_oxford_refine_ls_r_factor_ref   0.0953
_oxford_refine_ls_scale          0.6383(11)
_oxford_reflns_number_all        22840
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title DIA0131
_cod_data_source_file            c2sc00023g.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1515221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65303(2) 0.958791(19) 0.220743(10) 0.0282 1.0000 Uani . . . .
N2 N 0.74007(16) 1.02174(14) 0.15391(7) 0.0305 1.0000 Uani . . . .
C3 C 0.79577(19) 1.08677(17) 0.16100(9) 0.0317 1.0000 Uani . . . .
C4 C 0.78913(19) 1.13451(17) 0.21352(9) 0.0312 1.0000 Uani . . . .
C5 C 0.8452(2) 1.21262(17) 0.20974(9) 0.0323 1.0000 Uani . . . .
C6 C 0.8007(2) 1.30309(19) 0.16896(10) 0.0382 1.0000 Uani . . . .
C7 C 0.8454(2) 1.3802(2) 0.16708(11) 0.0412 1.0000 Uani . . . .
C8 C 0.9376(2) 1.36325(19) 0.20718(12) 0.0415 1.0000 Uani . . . .
C9 C 0.9844(2) 1.27415(19) 0.24843(11) 0.0397 1.0000 Uani . . . .
C10 C 0.9373(2) 1.19841(19) 0.24875(10) 0.0367 1.0000 Uani . . . .
C11 C 1.0848(3) 1.2564(2) 0.29271(16) 0.0548 1.0000 Uani . . . .
C12 C 1.0557(5) 1.2179(4) 0.35898(18) 0.0852 1.0000 Uani . . . .
C13 C 1.1918(3) 1.1766(3) 0.2716(2) 0.0790 1.0000 Uani . . . .
C14 C 1.1106(4) 1.3526(3) 0.2940(2) 0.0832 1.0000 Uani . . . .
C15 C 0.7914(3) 1.4821(2) 0.12501(16) 0.0568 1.0000 Uani . . . .
C16 C 0.6766(8) 1.4987(6) 0.0932(4) 0.0648 0.480(8) Uani . P 1 1
C17 C 0.7737(13) 1.4613(8) 0.0610(5) 0.1118 0.520(8) Uani . P 1 2
C18 C 0.8747(9) 1.4941(6) 0.0696(4) 0.0796 0.480(8) Uani . P 1 1
C19 C 0.8674(10) 1.5434(7) 0.1206(5) 0.0903 0.520(8) Uani . P 1 2
C20 C 0.7715(10) 1.5710(5) 0.1605(5) 0.0805 0.480(8) Uani . P 1 1
C21 C 0.6791(10) 1.5339(7) 0.1571(8) 0.1357 0.520(8) Uani . P 1 2
C22 C 0.7298(2) 1.11878(17) 0.26851(9) 0.0321 1.0000 Uani . . . .
N23 N 0.67526(16) 1.04919(14) 0.28204(7) 0.0298 1.0000 Uani . . . .
C24 C 0.62837(19) 1.06032(17) 0.33984(9) 0.0304 1.0000 Uani . . . .
C25 C 0.6532(2) 1.14005(19) 0.36313(10) 0.0372 1.0000 Uani . . . .
C26 C 0.7154(2) 1.17610(19) 0.31892(10) 0.0365 1.0000 Uani . . . .
C27 C 0.55600(18) 1.00837(17) 0.36818(8) 0.0297 1.0000 Uani . . . .
C28 C 0.50047(17) 0.96226(16) 0.33426(8) 0.0278 1.0000 Uani . . . .
N29 N 0.51982(16) 0.93849(14) 0.27563(7) 0.0293 1.0000 Uani . . . .
C30 C 0.43842(19) 0.89840(17) 0.26227(9) 0.0305 1.0000 Uani . . . .
C31 C 0.44280(18) 0.84950(17) 0.21074(9) 0.0301 1.0000 Uani . . . .
C32 C 0.38009(19) 0.77713(17) 0.21323(9) 0.0307 1.0000 Uani . . . .
C33 C 0.30643(19) 0.78075(17) 0.16573(9) 0.0327 1.0000 Uani . . . .
C34 C 0.2573(2) 0.70651(19) 0.16677(10) 0.0356 1.0000 Uani . . . .
C35 C 0.1797(3) 0.7130(2) 0.11202(12) 0.0463 1.0000 Uani . . . .
C36 C 0.0829(3) 0.8160(3) 0.10258(16) 0.0592 1.0000 Uani . . . .
C37 C 0.1285(3) 0.6293(3) 0.12119(17) 0.0625 1.0000 Uani . . . .
C38 C 0.2537(3) 0.7030(3) 0.05261(14) 0.0650 1.0000 Uani . . . .
C39 C 0.2825(2) 0.62858(19) 0.21713(11) 0.0397 1.0000 Uani . . . .
C40 C 0.3548(2) 0.62338(19) 0.26611(11) 0.0393 1.0000 Uani . . . .
C41 C 0.4029(2) 0.69824(18) 0.26292(10) 0.0347 1.0000 Uani . . . .
C42 C 0.3847(3) 0.5352(2) 0.32012(15) 0.0545 1.0000 Uani . . . .
C43 C 0.4211(6) 0.5618(4) 0.37830(18) 0.0958 1.0000 Uani . . . .
C44 C 0.2865(6) 0.4983(5) 0.3344(3) 0.1402 1.0000 Uani . . . .
C45 C 0.4856(7) 0.4484(4) 0.3010(3) 0.1504 1.0000 Uani . . . .
C46 C 0.51620(19) 0.85296(17) 0.15926(9) 0.0302 1.0000 Uani . . . .
N47 N 0.59052(16) 0.90568(15) 0.15210(8) 0.0309 1.0000 Uani . . . .
C48 C 0.64381(19) 0.88922(17) 0.09587(9) 0.0316 1.0000 Uani . . . .
C49 C 0.72621(19) 0.92974(17) 0.06965(9) 0.0308 1.0000 Uani . . . .
C50 C 0.76807(19) 0.99379(17) 0.09625(9) 0.0311 1.0000 Uani . . . .
C51 C 0.8465(2) 1.04101(19) 0.06658(10) 0.0364 1.0000 Uani . . . .
C52 C 0.8628(2) 1.09886(18) 0.10639(10) 0.0355 1.0000 Uani . . . .
C53 C 0.7745(2) 0.89944(18) 0.00831(9) 0.0335 1.0000 Uani . . . .
C54 C 0.8511(2) 0.8014(2) 0.00641(12) 0.0449 1.0000 Uani . . . .
C55 C 0.8961(3) 0.7725(3) -0.05022(15) 0.0557 1.0000 Uani . . . .
C56 C 0.8657(3) 0.8391(3) -0.10430(13) 0.0561 1.0000 Uani . . . .
C57 C 0.7879(4) 0.9351(3) -0.10296(12) 0.0606 1.0000 Uani . . . .
C58 C 0.7421(3) 0.9655(2) -0.04657(11) 0.0498 1.0000 Uani . . . .
C59 C 0.6012(2) 0.82561(19) 0.06692(9) 0.0346 1.0000 Uani . . . .
C60 C 0.5239(2) 0.80140(18) 0.10662(9) 0.0342 1.0000 Uani . . . .
C61 C 0.35511(19) 0.90898(17) 0.31336(9) 0.0307 1.0000 Uani . . . .
C62 C 0.40148(18) 0.94252(17) 0.35899(8) 0.0293 1.0000 Uani . . . .
C63 C 0.35181(19) 0.96428(17) 0.41617(9) 0.0303 1.0000 Uani . . . .
C64 C 0.42441(18) 0.98670(17) 0.45841(8) 0.0297 1.0000 Uani . . . .
C65 C 0.52506(18) 1.00563(17) 0.43454(9) 0.0293 1.0000 Uani . . . .
C66 C 0.59807(19) 1.01639(18) 0.47792(9) 0.0315 1.0000 Uani . . . .
C67 C 0.24044(19) 0.96060(19) 0.42547(9) 0.0340 1.0000 Uani . . . .
C68 C 0.1835(2) 0.93520(19) 0.37870(10) 0.0347 1.0000 Uani . . . .
C69 C 0.2424(2) 0.90866(18) 0.32206(9) 0.0335 1.0000 Uani . . . .
C70 C 0.1714(2) 0.8995(2) 0.27560(11) 0.0398 1.0000 Uani . . . .
N71 N 0.1002(2) 0.9021(2) 0.24244(12) 0.0540 1.0000 Uani . . . .
N72 N 0.07329(19) 0.9397(2) 0.38546(10) 0.0462 1.0000 Uani . . . .
C73 C 0.1721(2) 0.9925(2) 0.47814(11) 0.0425 1.0000 Uani . . . .
N74 N 0.1108(2) 1.0185(3) 0.51804(11) 0.0599 1.0000 Uani . . . .
N75 N 0.78712(18) 0.81907(16) 0.25421(9) 0.0370 1.0000 Uani . . . .
C76 C 0.7676(3) 0.7319(2) 0.26582(14) 0.0481 1.0000 Uani . . . .
C77 C 0.8504(3) 0.6420(3) 0.29166(19) 0.0649 1.0000 Uani . . . .
C78 C 0.9565(4) 0.6416(3) 0.3046(2) 0.0761 1.0000 Uani . . . .
C79 C 0.9799(3) 0.7294(3) 0.2900(2) 0.0778 1.0000 Uani . . . .
C80 C 0.8922(3) 0.8171(2) 0.26503(18) 0.0574 1.0000 Uani . . . .
C81 C 0.4577(5) 1.3677(4) 0.0754(2) 0.0900 1.0000 Uani . . . .
C82 C 0.5150(4) 1.2561(4) 0.06244(17) 0.0778 1.0000 Uani . . . .
C83 C 0.4539(4) 1.1902(3) 0.09540(16) 0.0664 1.0000 Uani . . . .
C84 C 0.4414(4) 1.1970(3) 0.16345(16) 0.0671 1.0000 Uani . . . .
C85 C 0.3841(4) 1.3040(4) 0.1759(2) 0.0822 1.0000 Uani . . . .
C86 C 0.4460(4) 1.3719(4) 0.1429(2) 0.0844 1.0000 Uani . . . .
C87 C 0.6285(4) 0.7299(3) 0.41813(17) 0.0691 1.0000 Uani . . . .
C88 C 0.7192(4) 0.7547(3) 0.4323(2) 0.0759 1.0000 Uani . . . .
C89 C 0.7410(5) 0.7612(3) 0.4923(2) 0.0818 1.0000 Uani . . . .
C90 C 0.6687(5) 0.7414(3) 0.53914(19) 0.0836 1.0000 Uani . . . .
C91 C 0.5774(4) 0.7161(3) 0.52494(19) 0.0762 1.0000 Uani . . . .
C92 C 0.5566(4) 0.7104(3) 0.4643(2) 0.0730 1.0000 Uani . . . .
C93 C 0.0691(6) 0.6154(6) 0.5027(4) 0.1003 0.528(10) Uani D P 2 1
C94 C 0.1184(8) 0.6904(6) 0.4685(3) 0.1045 0.528(10) Uani D P 2 1
C95 C 0.1686(7) 0.7275(4) 0.5172(4) 0.0999 0.528(10) Uani D P 2 1
C96 C 0.2698(6) 0.6386(6) 0.5456(4) 0.0986 0.528(10) Uani D P 2 1
C97 C 0.2207(7) 0.5626(6) 0.5796(3) 0.1004 0.528(10) Uani D P 2 1
C98 C 0.1696(7) 0.5263(4) 0.5306(4) 0.1014 0.528(10) Uani D P 2 1
C99 C 0.0975(10) 0.5978(8) 0.4866(5) 0.1199 0.472(10) Uani D P 2 2
C100 C 0.0813(8) 0.7070(7) 0.4875(5) 0.1187 0.472(10) Uani D P 2 2
C101 C 0.1997(9) 0.7102(7) 0.4968(5) 0.1208 0.472(10) Uani D P 2 2
C102 C 0.2383(9) 0.6557(8) 0.5608(5) 0.1192 0.472(10) Uani D P 2 2
C103 C 0.2547(8) 0.5467(7) 0.5598(5) 0.1220 0.472(10) Uani D P 2 2
C104 C 0.1365(9) 0.5433(7) 0.5508(5) 0.1216 0.472(10) Uani D P 2 2
H61 H 0.7394 1.3103 0.1432 0.0460 1.0000 Uiso R . . .
H81 H 0.9702 1.4137 0.2054 0.0502 1.0000 Uiso R . . .
H101 H 0.9674 1.1374 0.2761 0.0443 1.0000 Uiso R . . .
H122 H 1.1207 1.2038 0.3859 0.1281 1.0000 Uiso R . . .
H123 H 0.9887 1.2701 0.3736 0.1282 1.0000 Uiso R . . .
H121 H 1.0383 1.1566 0.3586 0.1275 1.0000 Uiso R . . .
H131 H 1.2530 1.1635 0.3012 0.1191 1.0000 Uiso R . . .
H133 H 1.2135 1.2022 0.2305 0.1187 1.0000 Uiso R . . .
H132 H 1.1779 1.1133 0.2700 0.1186 1.0000 Uiso R . . .
H142 H 1.1765 1.3357 0.3207 0.1248 1.0000 Uiso R . . .
H141 H 1.1282 1.3798 0.2526 0.1247 1.0000 Uiso R . . .
H143 H 1.0438 1.4013 0.3111 0.1248 1.0000 Uiso R . . .
H251 H 0.6290 1.1625 0.4016 0.0451 1.0000 Uiso R . . .
H261 H 0.7446 1.2293 0.3203 0.0440 1.0000 Uiso R . . .
H331 H 0.2898 0.8343 0.1319 0.0392 1.0000 Uiso R . . .
H361 H 0.0350 0.8216 0.0674 0.0887 1.0000 Uiso R . . .
H362 H 0.1139 0.8706 0.0967 0.0887 1.0000 Uiso R . . .
H363 H 0.0374 0.8199 0.1399 0.0888 1.0000 Uiso R . . .
H373 H 0.0817 0.6361 0.0856 0.0935 1.0000 Uiso R . . .
H371 H 0.0795 0.6368 0.1577 0.0934 1.0000 Uiso R . . .
H372 H 0.1897 0.5632 0.1254 0.0931 1.0000 Uiso R . . .
H381 H 0.2065 0.7057 0.0172 0.0979 1.0000 Uiso R . . .
H382 H 0.2843 0.7582 0.0446 0.0974 1.0000 Uiso R . . .
H383 H 0.3175 0.6379 0.0595 0.0980 1.0000 Uiso R . . .
H391 H 0.2506 0.5777 0.2188 0.0487 1.0000 Uiso R . . .
H411 H 0.4544 0.6958 0.2950 0.0425 1.0000 Uiso R . . .
H432 H 0.4375 0.5041 0.4109 0.1427 1.0000 Uiso R . . .
H431 H 0.4887 0.5813 0.3692 0.1431 1.0000 Uiso R . . .
H433 H 0.3543 0.6186 0.3883 0.1430 1.0000 Uiso R . . .
H442 H 0.3066 0.4458 0.3697 0.2076 1.0000 Uiso R . . .
H441 H 0.2190 0.5530 0.3435 0.2079 1.0000 Uiso R . . .
H443 H 0.2705 0.4720 0.2990 0.2079 1.0000 Uiso R . . .
H451 H 0.5017 0.3910 0.3328 0.2239 1.0000 Uiso R . . .
H452 H 0.5511 0.4689 0.2952 0.2241 1.0000 Uiso R . . .
H453 H 0.4678 0.4308 0.2628 0.2240 1.0000 Uiso R . . .
H511 H 0.8789 1.0333 0.0271 0.0439 1.0000 Uiso R . . .
H521 H 0.9087 1.1401 0.1000 0.0431 1.0000 Uiso R . . .
H541 H 0.8729 0.7542 0.0435 0.0542 1.0000 Uiso R . . .
H551 H 0.9490 0.7062 -0.0505 0.0679 1.0000 Uiso R . . .
H561 H 0.8983 0.8187 -0.1423 0.0685 1.0000 Uiso R . . .
H571 H 0.7653 0.9803 -0.1398 0.0740 1.0000 Uiso R . . .
H581 H 0.6883 1.0304 -0.0462 0.0601 1.0000 Uiso R . . .
H591 H 0.6219 0.8059 0.0281 0.0420 1.0000 Uiso R . . .
H601 H 0.4826 0.7590 0.1018 0.0416 1.0000 Uiso R . . .
H661 H 0.6661 1.0268 0.4631 0.0375 1.0000 Uiso R . . .
H761 H 0.6932 0.7334 0.2562 0.0578 1.0000 Uiso R . . .
H771 H 0.8332 0.5826 0.3002 0.0780 1.0000 Uiso R . . .
H781 H 1.0128 0.5829 0.3241 0.0910 1.0000 Uiso R . . .
H791 H 1.0523 0.7311 0.2975 0.0929 1.0000 Uiso R . . .
H801 H 0.9069 0.8787 0.2556 0.0688 1.0000 Uiso R . . .
H811 H 0.5027 1.4077 0.0562 0.1065 1.0000 Uiso R . . .
H812 H 0.3794 1.3956 0.0579 0.1074 1.0000 Uiso R . . .
H821 H 0.5941 1.2311 0.0770 0.0940 1.0000 Uiso R . . .
H822 H 0.5141 1.2542 0.0189 0.0942 1.0000 Uiso R . . .
H832 H 0.3738 1.2153 0.0783 0.0794 1.0000 Uiso R . . .
H831 H 0.4953 1.1198 0.0895 0.0793 1.0000 Uiso R . . .
H841 H 0.5201 1.1725 0.1823 0.0801 1.0000 Uiso R . . .
H842 H 0.3993 1.1524 0.1833 0.0803 1.0000 Uiso R . . .
H851 H 0.3804 1.3055 0.2216 0.0994 1.0000 Uiso R . . .
H852 H 0.3047 1.3294 0.1564 0.0994 1.0000 Uiso R . . .
H861 H 0.4040 1.4430 0.1489 0.1017 1.0000 Uiso R . . .
H862 H 0.5236 1.3472 0.1618 0.1014 1.0000 Uiso R . . .
H871 H 0.6158 0.7240 0.3765 0.0831 1.0000 Uiso R . . .
H881 H 0.7692 0.7676 0.4011 0.0914 1.0000 Uiso R . . .
H891 H 0.8026 0.7799 0.5011 0.0984 1.0000 Uiso R . . .
H901 H 0.6808 0.7469 0.5797 0.1012 1.0000 Uiso R . . .
H911 H 0.5278 0.7028 0.5552 0.0921 1.0000 Uiso R . . .
H921 H 0.4932 0.6928 0.4549 0.0881 1.0000 Uiso R . . .
H162 H 0.6510 1.5637 0.0683 0.0969 0.480(8) Uiso R P 1 1
H161 H 0.6198 1.4955 0.1242 0.0969 0.480(8) Uiso R P 1 1
H163 H 0.6877 1.4472 0.0678 0.0967 0.480(8) Uiso R P 1 1
H171 H 0.7513 1.5232 0.0326 0.1738 0.520(8) Uiso R P 1 2
H172 H 0.8447 1.4152 0.0473 0.1740 0.520(8) Uiso R P 1 2
H173 H 0.7150 1.4321 0.0625 0.1738 0.520(8) Uiso R P 1 2
H181 H 0.8428 1.5593 0.0453 0.1168 0.480(8) Uiso R P 1 1
H182 H 0.9481 1.4865 0.0858 0.1168 0.480(8) Uiso R P 1 1
H183 H 0.8853 1.4432 0.0437 0.1168 0.480(8) Uiso R P 1 1
H191 H 0.8262 1.6101 0.1001 0.1389 0.520(8) Uiso R P 1 2
H192 H 0.8897 1.5464 0.1614 0.1388 0.520(8) Uiso R P 1 2
H193 H 0.9346 1.5122 0.0975 0.1389 0.520(8) Uiso R P 1 2
H201 H 0.7387 1.6340 0.1333 0.1180 0.480(8) Uiso R P 1 1
H203 H 0.8436 1.5676 0.1765 0.1179 0.480(8) Uiso R P 1 1
H202 H 0.7197 1.5681 0.1942 0.1180 0.480(8) Uiso R P 1 1
H213 H 0.6492 1.6040 0.1396 0.2050 0.520(8) Uiso R P 1 2
H211 H 0.6927 1.5273 0.2008 0.2050 0.520(8) Uiso R P 1 2
H212 H 0.6242 1.5031 0.1504 0.2049 0.520(8) Uiso R P 1 2
H3 H 0.0373 0.9530 0.4207 0.0557 1.0000 Uiso R . . .
H6 H 0.0428 0.9222 0.3565 0.0547 1.0000 Uiso R . . .
H931 H 0.0192 0.6444 0.5358 0.1191 0.528(10) Uiso R P 2 1
H932 H 0.0255 0.5949 0.4750 0.1193 0.528(10) Uiso R P 2 1
H941 H 0.0586 0.7463 0.4444 0.1244 0.528(10) Uiso R P 2 1
H942 H 0.1779 0.6569 0.4411 0.1241 0.528(10) Uiso R P 2 1
H951 H 0.1118 0.7504 0.5489 0.1183 0.528(10) Uiso R P 2 1
H952 H 0.1941 0.7829 0.4999 0.1182 0.528(10) Uiso R P 2 1
H961 H 0.3144 0.6593 0.5727 0.1173 0.528(10) Uiso R P 2 1
H962 H 0.3176 0.6095 0.5120 0.1172 0.528(10) Uiso R P 2 1
H971 H 0.1629 0.5947 0.6085 0.1178 0.528(10) Uiso R P 2 1
H972 H 0.2804 0.5065 0.6033 0.1183 0.528(10) Uiso R P 2 1
H981 H 0.1437 0.4707 0.5486 0.1213 0.528(10) Uiso R P 2 1
H982 H 0.2249 0.5050 0.4982 0.1211 0.528(10) Uiso R P 2 1
H991 H 0.0261 0.5904 0.4758 0.1563 0.472(10) Uiso R P 2 2
H992 H 0.1580 0.5698 0.4582 0.1562 0.472(10) Uiso R P 2 2
H1001 H 0.0326 0.7305 0.5221 0.1543 0.472(10) Uiso R P 2 2
H1002 H 0.0461 0.7484 0.4489 0.1544 0.472(10) Uiso R P 2 2
H1011 H 0.1974 0.7795 0.4940 0.1573 0.472(10) Uiso R P 2 2
H1012 H 0.2544 0.6744 0.4678 0.1571 0.472(10) Uiso R P 2 2
H1021 H 0.3105 0.6626 0.5707 0.1532 0.472(10) Uiso R P 2 2
H1022 H 0.1798 0.6835 0.5905 0.1532 0.472(10) Uiso R P 2 2
H1031 H 0.2903 0.5047 0.5985 0.1563 0.472(10) Uiso R P 2 2
H1032 H 0.3022 0.5253 0.5244 0.1563 0.472(10) Uiso R P 2 2
H1041 H 0.0828 0.5780 0.5808 0.1560 0.472(10) Uiso R P 2 2
H1042 H 0.1385 0.4736 0.5548 0.1562 0.472(10) Uiso R P 2 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0070 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2340 1.3590 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Zn1 N23 . 89.53(7) yes
N2 . Zn1 N29 . 160.62(8) yes
N23 . Zn1 N29 . 88.95(7) yes
N2 . Zn1 N47 . 89.14(7) yes
N23 . Zn1 N47 . 163.64(8) yes
N29 . Zn1 N47 . 86.93(7) yes
N2 . Zn1 N75 . 100.65(8) yes
N23 . Zn1 N75 . 99.52(8) yes
N29 . Zn1 N75 . 98.66(8) yes
N47 . Zn1 N75 . 96.75(8) yes
Zn1 . N2 C3 . 127.21(13) yes
Zn1 . N2 C50 . 125.40(14) yes
C3 . N2 C50 . 106.71(16) yes
N2 . C3 C4 . 125.31(18) yes
N2 . C3 C52 . 109.66(17) yes
C4 . C3 C52 . 125.03(19) yes
C3 . C4 C5 . 117.48(17) yes
C3 . C4 C22 . 125.62(19) yes
C5 . C4 C22 . 116.83(18) yes
C4 . C5 C6 . 119.6(2) yes
C4 . C5 C10 . 120.9(2) yes
C6 . C5 C10 . 119.4(2) yes
C5 . C6 C7 . 121.3(2) yes
C5 . C6 H61 . 117.5 no
C7 . C6 H61 . 121.2 no
C6 . C7 C8 . 117.6(2) yes
C6 . C7 C15 . 121.1(2) yes
C8 . C7 C15 . 121.2(2) yes
C7 . C8 C9 . 122.8(2) yes
C7 . C8 H81 . 118.4 no
C9 . C8 H81 . 118.7 no
C8 . C9 C10 . 117.8(2) yes
C8 . C9 C11 . 122.5(2) yes
C10 . C9 C11 . 119.6(2) yes
C9 . C10 C5 . 121.1(2) yes
C9 . C10 H101 . 119.6 no
C5 . C10 H101 . 119.3 no
C9 . C11 C12 . 109.8(3) yes
C9 . C11 C13 . 108.8(3) yes
C12 . C11 C13 . 108.7(3) yes
C9 . C11 C14 . 112.1(3) yes
C12 . C11 C14 . 108.4(3) yes
C13 . C11 C14 . 108.9(3) yes
C11 . C12 H122 . 109.1 no
C11 . C12 H123 . 109.3 no
H122 . C12 H123 . 109.3 no
C11 . C12 H121 . 109.1 no
H122 . C12 H121 . 110.1 no
H123 . C12 H121 . 109.8 no
C11 . C13 H131 . 107.8 no
C11 . C13 H133 . 109.2 no
H131 . C13 H133 . 110.0 no
C11 . C13 H132 . 111.0 no
H131 . C13 H132 . 109.3 no
H133 . C13 H132 . 109.5 no
C11 . C14 H142 . 107.9 no
C11 . C14 H141 . 110.6 no
H142 . C14 H141 . 109.1 no
C11 . C14 H143 . 108.2 no
H142 . C14 H143 . 109.6 no
H141 . C14 H143 . 111.3 no
C7 . C15 C16 . 115.9(3) yes
C7 . C15 C18 . 110.5(4) yes
C16 . C15 C18 . 104.5(6) yes
C7 . C15 C20 . 111.4(4) yes
C16 . C15 C20 . 107.2(6) yes
C18 . C15 C20 . 106.7(6) yes
C7 . C15 C17 . 108.2(4) yes
C7 . C15 C19 . 111.2(4) yes
C17 . C15 C19 . 109.5(7) yes
C7 . C15 C21 . 103.9(5) yes
C17 . C15 C21 . 113.4(9) yes
C19 . C15 C21 . 110.5(7) yes
C15 . C16 H162 . 109.0 no
C15 . C16 H161 . 109.5 no
H162 . C16 H161 . 109.4 no
C15 . C16 H163 . 109.4 no
H162 . C16 H163 . 110.0 no
H161 . C16 H163 . 109.5 no
C15 . C17 H171 . 109.5 no
C15 . C17 H172 . 109.4 no
H171 . C17 H172 . 109.0 no
C15 . C17 H173 . 109.7 no
H171 . C17 H173 . 109.7 no
H172 . C17 H173 . 109.5 no
C15 . C18 H181 . 109.9 no
C15 . C18 H182 . 109.6 no
H181 . C18 H182 . 109.4 no
C15 . C18 H183 . 110.2 no
H181 . C18 H183 . 109.1 no
H182 . C18 H183 . 108.7 no
C15 . C19 H191 . 109.0 no
C15 . C19 H192 . 109.4 no
H191 . C19 H192 . 109.9 no
C15 . C19 H193 . 108.9 no
H191 . C19 H193 . 110.0 no
H192 . C19 H193 . 109.6 no
C15 . C20 H201 . 110.3 no
C15 . C20 H203 . 109.4 no
H201 . C20 H203 . 109.0 no
C15 . C20 H202 . 110.0 no
H201 . C20 H202 . 108.9 no
H203 . C20 H202 . 109.3 no
C15 . C21 H213 . 109.1 no
C15 . C21 H211 . 110.0 no
H213 . C21 H211 . 109.7 no
C15 . C21 H212 . 109.3 no
H213 . C21 H212 . 109.0 no
H211 . C21 H212 . 109.8 no
C4 . C22 N23 . 126.10(18) yes
C4 . C22 C26 . 124.01(19) yes
N23 . C22 C26 . 109.88(17) yes
C22 . N23 Zn1 . 125.50(13) yes
C22 . N23 C24 . 106.49(16) yes
Zn1 . N23 C24 . 127.61(14) yes
N23 . C24 C25 . 109.63(17) yes
N23 . C24 C27 . 123.85(18) yes
C25 . C24 C27 . 126.17(18) yes
C24 . C25 C26 . 107.03(18) yes
C24 . C25 H251 . 125.6 no
C26 . C25 H251 . 127.4 no
C22 . C26 C25 . 106.97(19) yes
C22 . C26 H261 . 125.6 no
C25 . C26 H261 . 127.4 no
C24 . C27 C28 . 122.56(17) yes
C24 . C27 C65 . 122.83(17) yes
C28 . C27 C65 . 114.42(17) yes
C27 . C28 N29 . 130.13(18) yes
C27 . C28 C62 . 119.73(17) yes
N29 . C28 C62 . 109.89(17) yes
C28 . N29 Zn1 . 123.25(13) yes
C28 . N29 C30 . 108.02(16) yes
Zn1 . N29 C30 . 128.71(13) yes
N29 . C30 C31 . 124.33(18) yes
N29 . C30 C61 . 108.35(16) yes
C31 . C30 C61 . 127.15(18) yes
C30 . C31 C32 . 118.83(17) yes
C30 . C31 C46 . 124.12(18) yes
C32 . C31 C46 . 116.44(17) yes
C31 . C32 C33 . 122.72(19) yes
C31 . C32 C41 . 118.38(18) yes
C33 . C32 C41 . 118.73(19) yes
C32 . C33 C34 . 121.3(2) yes
C32 . C33 H331 . 119.5 no
C34 . C33 H331 . 119.2 no
C33 . C34 C35 . 118.8(2) yes
C33 . C34 C39 . 118.3(2) yes
C35 . C34 C39 . 122.9(2) yes
C34 . C35 C36 . 109.7(2) yes
C34 . C35 C37 . 112.6(2) yes
C36 . C35 C37 . 109.7(3) yes
C34 . C35 C38 . 108.2(2) yes
C36 . C35 C38 . 108.2(3) yes
C37 . C35 C38 . 108.3(3) yes
C35 . C36 H361 . 110.3 no
C35 . C36 H362 . 110.9 no
H361 . C36 H362 . 110.3 no
C35 . C36 H363 . 106.6 no
H361 . C36 H363 . 109.4 no
H362 . C36 H363 . 109.3 no
C35 . C37 H373 . 109.4 no
C35 . C37 H371 . 108.5 no
H373 . C37 H371 . 108.5 no
C35 . C37 H372 . 110.3 no
H373 . C37 H372 . 108.4 no
H371 . C37 H372 . 111.6 no
C35 . C38 H381 . 109.7 no
C35 . C38 H382 . 109.7 no
H381 . C38 H382 . 109.6 no
C35 . C38 H383 . 107.8 no
H381 . C38 H383 . 110.1 no
H382 . C38 H383 . 109.8 no
C34 . C39 C40 . 122.0(2) yes
C34 . C39 H391 . 119.8 no
C40 . C39 H391 . 118.3 no
C39 . C40 C41 . 117.9(2) yes
C39 . C40 C42 . 121.2(2) yes
C41 . C40 C42 . 120.8(2) yes
C32 . C41 C40 . 121.8(2) yes
C32 . C41 H411 . 118.2 no
C40 . C41 H411 . 120.0 no
C40 . C42 C43 . 112.8(3) yes
C40 . C42 C44 . 111.3(3) yes
C43 . C42 C44 . 109.6(4) yes
C40 . C42 C45 . 108.3(3) yes
C43 . C42 C45 . 107.2(4) yes
C44 . C42 C45 . 107.5(5) yes
C42 . C43 H432 . 109.2 no
C42 . C43 H431 . 108.9 no
H432 . C43 H431 . 111.3 no
C42 . C43 H433 . 104.2 no
H432 . C43 H433 . 111.4 no
H431 . C43 H433 . 111.6 no
C42 . C44 H442 . 109.1 no
C42 . C44 H441 . 109.8 no
H442 . C44 H441 . 109.4 no
C42 . C44 H443 . 109.7 no
H442 . C44 H443 . 109.7 no
H441 . C44 H443 . 109.2 no
C42 . C45 H451 . 109.4 no
C42 . C45 H452 . 108.5 no
H451 . C45 H452 . 109.7 no
C42 . C45 H453 . 110.2 no
H451 . C45 H453 . 109.4 no
H452 . C45 H453 . 109.5 no
C31 . C46 N47 . 125.22(18) yes
C31 . C46 C60 . 124.95(19) yes
N47 . C46 C60 . 109.83(17) yes
C46 . N47 Zn1 . 127.30(13) yes
C46 . N47 C48 . 106.15(16) yes
Zn1 . N47 C48 . 123.75(14) yes
N47 . C48 C49 . 125.55(18) yes
N47 . C48 C59 . 110.07(18) yes
C49 . C48 C59 . 124.37(18) yes
C48 . C49 C50 . 125.73(18) yes
C48 . C49 C53 . 116.18(18) yes
C50 . C49 C53 . 118.08(18) yes
C49 . C50 N2 . 125.30(18) yes
C49 . C50 C51 . 125.02(18) yes
N2 . C50 C51 . 109.68(18) yes
C50 . C51 C52 . 106.83(18) yes
C50 . C51 H511 . 126.2 no
C52 . C51 H511 . 126.9 no
C3 . C52 C51 . 107.10(19) yes
C3 . C52 H521 . 125.7 no
C51 . C52 H521 . 127.2 no
C49 . C53 C54 . 119.3(2) yes
C49 . C53 C58 . 121.6(2) yes
C54 . C53 C58 . 119.0(2) yes
C53 . C54 C55 . 119.8(3) yes
C53 . C54 H541 . 120.3 no
C55 . C54 H541 . 119.8 no
C54 . C55 C56 . 120.9(3) yes
C54 . C55 H551 . 118.7 no
C56 . C55 H551 . 120.4 no
C55 . C56 C57 . 119.6(2) yes
C55 . C56 H561 . 119.9 no
C57 . C56 H561 . 120.5 no
C56 . C57 C58 . 120.3(3) yes
C56 . C57 H571 . 120.0 no
C58 . C57 H571 . 119.7 no
C57 . C58 C53 . 120.3(3) yes
C57 . C58 H581 . 119.7 no
C53 . C58 H581 . 119.9 no
C48 . C59 C60 . 106.86(18) yes
C48 . C59 H591 . 126.1 no
C60 . C59 H591 . 127.0 no
C46 . C60 C59 . 107.05(19) yes
C46 . C60 H601 . 125.1 no
C59 . C60 H601 . 127.8 no
C30 . C61 C62 . 105.00(17) yes
C30 . C61 C69 . 136.73(18) yes
C62 . C61 C69 . 117.39(18) yes
C28 . C62 C61 . 108.12(16) yes
C28 . C62 C63 . 125.59(18) yes
C61 . C62 C63 . 125.89(19) yes
C62 . C63 C64 . 114.84(18) yes
C62 . C63 C67 . 116.06(18) yes
C64 . C63 C67 . 129.10(18) yes
C63 . C64 C66 2_676 121.77(18) yes
C63 . C64 C65 . 118.76(16) yes
C66 2_676 C64 C65 . 119.34(18) yes
C27 . C65 C64 . 122.70(17) yes
C27 . C65 C66 . 120.63(17) yes
C64 . C65 C66 . 116.59(16) yes
C64 2_676 C66 C65 . 124.03(18) yes
C64 2_676 C66 H661 . 118.3 no
C65 . C66 H661 . 117.7 no
C63 . C67 C68 . 121.02(18) yes
C63 . C67 C73 . 123.06(19) yes
C68 . C67 C73 . 115.55(19) yes
C67 . C68 C69 . 119.84(19) yes
C67 . C68 N72 . 121.0(2) yes
C69 . C68 N72 . 119.1(2) yes
C68 . C69 C61 . 119.36(18) yes
C68 . C69 C70 . 114.4(2) yes
C61 . C69 C70 . 125.48(19) yes
C69 . C70 N71 . 169.4(3) yes
C68 . N72 H3 . 119.9 no
C68 . N72 H6 . 118.0 no
H3 . N72 H6 . 121.7 no
C67 . C73 N74 . 175.3(3) yes
Zn1 . N75 C76 . 121.54(19) yes
Zn1 . N75 C80 . 120.49(19) yes
C76 . N75 C80 . 118.0(2) yes
N75 . C76 C77 . 122.6(3) yes
N75 . C76 H761 . 117.5 no
C77 . C76 H761 . 119.9 no
C76 . C77 C78 . 118.9(3) yes
C76 . C77 H771 . 120.4 no
C78 . C77 H771 . 120.7 no
C77 . C78 C79 . 119.2(3) yes
C77 . C78 H781 . 120.8 no
C79 . C78 H781 . 120.0 no
C78 . C79 C80 . 118.7(3) yes
C78 . C79 H791 . 121.2 no
C80 . C79 H791 . 120.0 no
C79 . C80 N75 . 122.4(3) yes
C79 . C80 H801 . 119.4 no
N75 . C80 H801 . 118.1 no
C82 . C81 C86 . 111.3(4) yes
C82 . C81 H811 . 109.6 no
C86 . C81 H811 . 110.9 no
C82 . C81 H812 . 108.7 no
C86 . C81 H812 . 106.5 no
H811 . C81 H812 . 109.8 no
C81 . C82 C83 . 111.3(3) yes
C81 . C82 H821 . 107.9 no
C83 . C82 H821 . 109.3 no
C81 . C82 H822 . 110.1 no
C83 . C82 H822 . 109.2 no
H821 . C82 H822 . 109.1 no
C82 . C83 C84 . 112.5(3) yes
C82 . C83 H832 . 108.0 no
C84 . C83 H832 . 105.7 no
C82 . C83 H831 . 109.7 no
C84 . C83 H831 . 109.7 no
H832 . C83 H831 . 111.2 no
C83 . C84 C85 . 112.5(4) yes
C83 . C84 H841 . 108.1 no
C85 . C84 H841 . 106.2 no
C83 . C84 H842 . 109.5 no
C85 . C84 H842 . 111.7 no
H841 . C84 H842 . 108.8 no
C84 . C85 C86 . 111.0(4) yes
C84 . C85 H851 . 110.0 no
C86 . C85 H851 . 111.5 no
C84 . C85 H852 . 106.4 no
C86 . C85 H852 . 106.2 no
H851 . C85 H852 . 111.6 no
C85 . C86 C81 . 112.8(4) yes
C85 . C86 H861 . 110.1 no
C81 . C86 H861 . 108.5 no
C85 . C86 H862 . 106.4 no
C81 . C86 H862 . 108.7 no
H861 . C86 H862 . 110.3 no
C88 . C87 C92 . 120.0(4) yes
C88 . C87 H871 . 120.1 no
C92 . C87 H871 . 119.9 no
C87 . C88 C89 . 121.1(4) yes
C87 . C88 H881 . 120.7 no
C89 . C88 H881 . 118.1 no
C88 . C89 C90 . 119.1(5) yes
C88 . C89 H891 . 120.0 no
C90 . C89 H891 . 121.0 no
C89 . C90 C91 . 119.9(4) yes
C89 . C90 H901 . 120.5 no
C91 . C90 H901 . 119.6 no
C90 . C91 C92 . 120.2(4) yes
C90 . C91 H911 . 121.6 no
C92 . C91 H911 . 118.2 no
C91 . C92 C87 . 119.8(4) yes
C91 . C92 H921 . 119.6 no
C87 . C92 H921 . 120.6 no
C94 . C93 C98 . 106.32(5) yes
C94 . C93 H931 . 110.2 no
C98 . C93 H931 . 109.2 no
C94 . C93 H932 . 111.3 no
C98 . C93 H932 . 110.5 no
H931 . C93 H932 . 109.3 no
C93 . C94 C95 . 106.33(4) yes
C93 . C94 H941 . 110.7 no
C95 . C94 H941 . 110.8 no
C93 . C94 H942 . 109.2 no
C95 . C94 H942 . 110.4 no
H941 . C94 H942 . 109.4 no
C94 . C95 C96 . 106.33(5) yes
C94 . C95 H951 . 110.3 no
C96 . C95 H951 . 109.8 no
C94 . C95 H952 . 112.4 no
C96 . C95 H952 . 109.7 no
H951 . C95 H952 . 108.3 no
C95 . C96 C97 . 106.34(5) yes
C95 . C96 H961 . 111.2 no
C97 . C96 H961 . 112.3 no
C95 . C96 H962 . 107.9 no
C97 . C96 H962 . 108.8 no
H961 . C96 H962 . 110.0 no
C96 . C97 C98 . 106.32(4) yes
C96 . C97 H971 . 109.4 no
C98 . C97 H971 . 111.6 no
C96 . C97 H972 . 110.9 no
C98 . C97 H972 . 110.8 no
H971 . C97 H972 . 107.8 no
C97 . C98 C93 . 106.33(5) yes
C97 . C98 H981 . 111.3 no
C93 . C98 H981 . 110.0 no
C97 . C98 H982 . 110.7 no
C93 . C98 H982 . 108.5 no
H981 . C98 H982 . 109.8 no
C100 . C99 C104 . 106.33(4) yes
C100 . C99 H991 . 111.3 no
C104 . C99 H991 . 110.4 no
C100 . C99 H992 . 109.8 no
C104 . C99 H992 . 108.0 no
H991 . C99 H992 . 110.9 no
C99 . C100 C101 . 106.33(4) yes
C99 . C100 H1001 . 109.2 no
C101 . C100 H1001 . 109.8 no
C99 . C100 H1002 . 110.5 no
C101 . C100 H1002 . 111.3 no
H1001 . C100 H1002 . 109.7 no
C100 . C101 C102 . 106.33(5) yes
C100 . C101 H1011 . 111.3 no
C102 . C101 H1011 . 108.9 no
C100 . C101 H1012 . 111.3 no
C102 . C101 H1012 . 107.7 no
H1011 . C101 H1012 . 111.1 no
C101 . C102 C103 . 106.32(5) yes
C101 . C102 H1021 . 109.3 no
C103 . C102 H1021 . 110.6 no
C101 . C102 H1022 . 109.8 no
C103 . C102 H1022 . 110.3 no
H1021 . C102 H1022 . 110.4 no
C102 . C103 C104 . 106.33(4) yes
C102 . C103 H1031 . 110.9 no
C104 . C103 H1031 . 111.0 no
C102 . C103 H1032 . 107.9 no
C104 . C103 H1032 . 109.4 no
H1031 . C103 H1032 . 111.1 no
C103 . C104 C99 . 106.32(5) yes
C103 . C104 H1041 . 110.8 no
C99 . C104 H1041 . 109.0 no
C103 . C104 H1042 . 111.4 no
C99 . C104 H1042 . 110.2 no
H1041 . C104 H1042 . 109.2 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 N2 . 2.0611(17) yes
Zn1 N23 . 2.0929(17) yes
Zn1 N29 . 2.0767(17) yes
Zn1 N47 . 2.0779(17) yes
Zn1 N75 . 2.145(2) yes
N2 C3 . 1.372(3) yes
N2 C50 . 1.374(2) yes
C3 C4 . 1.411(3) yes
C3 C52 . 1.447(3) yes
C4 C5 . 1.504(3) yes
C4 C22 . 1.411(3) yes
C5 C6 . 1.398(3) yes
C5 C10 . 1.396(3) yes
C6 C7 . 1.397(3) yes
C6 H61 . 0.934 no
C7 C8 . 1.403(4) yes
C7 C15 . 1.538(4) yes
C8 C9 . 1.393(4) yes
C8 H81 . 0.941 no
C9 C10 . 1.403(3) yes
C9 C11 . 1.538(4) yes
C10 H101 . 0.940 no
C11 C12 . 1.541(5) yes
C11 C13 . 1.523(6) yes
C11 C14 . 1.526(4) yes
C12 H122 . 0.965 no
C12 H123 . 0.981 no
C12 H121 . 0.976 no
C13 H131 . 0.969 no
C13 H133 . 0.978 no
C13 H132 . 0.987 no
C14 H142 . 0.962 no
C14 H141 . 0.974 no
C14 H143 . 0.979 no
C15 C16 . 1.542(8) yes
C15 C18 . 1.586(9) yes
C15 C20 . 1.533(8) yes
C15 C17 . 1.516(11) yes
C15 C19 . 1.492(8) yes
C15 C21 . 1.527(14) yes
C16 H162 . 0.954 no
C16 H161 . 0.964 no
C16 H163 . 0.960 no
C17 H171 . 0.957 no
C17 H172 . 0.964 no
C17 H173 . 0.959 no
C18 H181 . 0.955 no
C18 H182 . 0.956 no
C18 H183 . 0.961 no
C19 H191 . 0.956 no
C19 H192 . 0.956 no
C19 H193 . 0.959 no
C20 H201 . 0.962 no
C20 H203 . 0.960 no
C20 H202 . 0.962 no
C21 H213 . 0.960 no
C21 H211 . 0.962 no
C21 H212 . 0.961 no
C22 N23 . 1.381(3) yes
C22 C26 . 1.443(3) yes
N23 C24 . 1.375(2) yes
C24 C25 . 1.451(3) yes
C24 C27 . 1.423(3) yes
C25 C26 . 1.362(3) yes
C25 H251 . 0.945 no
C26 H261 . 0.957 no
C27 C28 . 1.409(3) yes
C27 C65 . 1.481(3) yes
C28 N29 . 1.366(2) yes
C28 C62 . 1.422(3) yes
N29 C30 . 1.389(3) yes
C30 C31 . 1.406(3) yes
C30 C61 . 1.476(3) yes
C31 C32 . 1.495(3) yes
C31 C46 . 1.421(3) yes
C32 C33 . 1.398(3) yes
C32 C41 . 1.397(3) yes
C33 C34 . 1.399(3) yes
C33 H331 . 0.949 no
C34 C35 . 1.542(3) yes
C34 C39 . 1.397(3) yes
C35 C36 . 1.528(5) yes
C35 C37 . 1.529(4) yes
C35 C38 . 1.552(4) yes
C36 H361 . 0.969 no
C36 H362 . 0.976 no
C36 H363 . 0.968 no
C37 H373 . 0.964 no
C37 H371 . 0.977 no
C37 H372 . 0.975 no
C38 H381 . 0.981 no
C38 H382 . 0.981 no
C38 H383 . 0.981 no
C39 C40 . 1.405(3) yes
C39 H391 . 0.941 no
C40 C41 . 1.392(3) yes
C40 C42 . 1.538(4) yes
C41 H411 . 0.959 no
C42 C43 . 1.514(5) yes
C42 C44 . 1.496(5) yes
C42 C45 . 1.517(7) yes
C43 H432 . 0.970 no
C43 H431 . 0.979 no
C43 H433 . 0.980 no
C44 H442 . 0.962 no
C44 H441 . 0.962 no
C44 H443 . 0.969 no
C45 H451 . 0.957 no
C45 H452 . 0.957 no
C45 H453 . 0.964 no
C46 N47 . 1.376(3) yes
C46 C60 . 1.444(3) yes
N47 C48 . 1.382(2) yes
C48 C49 . 1.406(3) yes
C48 C59 . 1.437(3) yes
C49 C50 . 1.409(3) yes
C49 C53 . 1.507(3) yes
C50 C51 . 1.449(3) yes
C51 C52 . 1.359(3) yes
C51 H511 . 0.940 no
C52 H521 . 0.948 no
C53 C54 . 1.394(4) yes
C53 C58 . 1.384(3) yes
C54 C55 . 1.396(4) yes
C54 H541 . 0.953 no
C55 C56 . 1.371(5) yes
C55 H551 . 0.944 no
C56 C57 . 1.376(5) yes
C56 H561 . 0.949 no
C57 C58 . 1.401(4) yes
C57 H571 . 0.935 no
C58 H581 . 0.934 no
C59 C60 . 1.364(3) yes
C59 H591 . 0.934 no
C60 H601 . 0.942 no
C61 C62 . 1.399(3) yes
C61 C69 . 1.407(3) yes
C62 C63 . 1.398(3) yes
C63 C64 . 1.465(3) yes
C63 C67 . 1.408(3) yes
C64 C66 2_676 1.404(3) yes
C64 C65 . 1.430(3) yes
C65 C66 . 1.403(3) yes
C66 H661 . 0.944 no
C67 C68 . 1.429(3) yes
C67 C73 . 1.434(3) yes
C68 C69 . 1.442(3) yes
C68 N72 . 1.351(3) yes
C69 C70 . 1.425(3) yes
C70 N71 . 1.157(3) yes
N72 H3 . 0.885 no
N72 H6 . 0.864 no
C73 N74 . 1.148(3) yes
N75 C76 . 1.338(3) yes
N75 C80 . 1.328(4) yes
C76 C77 . 1.386(4) yes
C76 H761 . 0.950 no
C77 C78 . 1.359(6) yes
C77 H771 . 0.938 no
C78 C79 . 1.375(5) yes
C78 H781 . 0.936 no
C79 C80 . 1.390(5) yes
C79 H791 . 0.931 no
C80 H801 . 0.953 no
C81 C82 . 1.567(7) yes
C81 C86 . 1.485(7) yes
C81 H811 . 0.973 no
C81 H812 . 0.982 no
C82 C83 . 1.493(6) yes
C82 H821 . 0.969 no
C82 H822 . 0.957 no
C83 C84 . 1.503(5) yes
C83 H832 . 0.999 no
C83 H831 . 0.983 no
C84 C85 . 1.506(6) yes
C84 H841 . 0.999 no
C84 H842 . 1.000 no
C85 C86 . 1.521(7) yes
C85 H851 . 1.002 no
C85 H852 . 1.011 no
C86 H861 . 0.993 no
C86 H862 . 0.988 no
C87 C88 . 1.357(6) yes
C87 C92 . 1.379(6) yes
C87 H871 . 0.952 no
C88 C89 . 1.376(6) yes
C88 H881 . 0.942 no
C89 C90 . 1.392(7) yes
C89 H891 . 0.932 no
C90 C91 . 1.370(7) yes
C90 H901 . 0.926 no
C91 C92 . 1.381(6) yes
C91 H911 . 0.927 no
C92 H921 . 0.948 no
C93 C94 . 1.502(4) yes
C93 C98 . 1.502(4) yes
C93 H931 . 0.975 no
C93 H932 . 0.973 no
C94 C95 . 1.509(4) yes
C94 H941 . 0.976 no
C94 H942 . 0.967 no
C95 C96 . 1.508(4) yes
C95 H951 . 0.974 no
C95 H952 . 0.972 no
C96 C97 . 1.512(4) yes
C96 H961 . 0.974 no
C96 H962 . 0.972 no
C97 C98 . 1.515(4) yes
C97 H971 . 0.970 no
C97 H972 . 0.972 no
C98 H981 . 0.983 no
C98 H982 . 0.970 no
C99 C100 . 1.508(4) yes
C99 C104 . 1.504(4) yes
C99 H991 . 0.975 no
C99 H992 . 0.966 no
C100 C101 . 1.512(4) yes
C100 H1001 . 0.971 no
C100 H1002 . 0.973 no
C101 C102 . 1.501(4) yes
C101 H1011 . 0.976 no
C101 H1012 . 0.970 no
C102 C103 . 1.506(4) yes
C102 H1021 . 0.974 no
C102 H1022 . 0.969 no
C103 C104 . 1.509(4) yes
C103 H1031 . 0.978 no
C103 H1032 . 0.972 no
C104 H1041 . 0.974 no
C104 H1042 . 0.980 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C66 H661 C73 2_676 127.01 0.944 2.345 3.009(6) yes
C80 H801 N71 1_655 128.12 0.953 2.537 3.214(6) yes
N72 H3 N74 2_576 154.25 0.885 2.182 3.003(6) yes
N72 H6 N71 . 132.18 0.864 2.592 3.237(6) yes
