# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LA44_123K
_database_code_depnum_ccdc_archive 'CCDC 1442417'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_audit_creation_date             2015-12-14
_audit_creation_method           CRYSTALS_ver_14.61_build_5809

_oxford_structure_analysis_title 'la44_123k_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Angelo Lanzillotto'



# start Validation Reply Form

_vrf_PLAT601_LA44_123K           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 146 Ang3
RESPONSE: On a different version of refinement SQUEEZE was used: it could only find less than 10 electrons/formula. The R-factor also did not change. 
For these reasons it has been prefered to present a non-squeezed refinement.
;
#end of refcif 

_cell_length_a                   13.1741(13)
_cell_length_b                   20.850(3)
_cell_length_c                   19.578(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.558(6)
_cell_angle_gamma                90
_cell_volume                     5249.2(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

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 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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 -1.5491 0.6778 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'


_cell_formula_units_Z            4

# Given Formula = C65 H41 N7 O1 Zn1 
# Dc =      1.27 Fooo =   2072.00 Mu =     10.42 M =   1001.47
# Found Formula = C68 H47 N7 O1 Zn1 
# Dc =      1.32 FOOO =   2168.00 Mu =     10.63 M =   1043.55

_chemical_formula_sum            'C68 H47 N7 O1 Zn1'
_chemical_formula_moiety         'C68 H47 N7 O1 Zn1'
_chemical_formula_weight         1043.55


_cell_measurement_reflns_used    9147
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    1.063

# Sheldrick geometric approximatio 0.91 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            66771
_reflns_number_total             9749
_diffrn_reflns_av_R_equivalents  0.078
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9749 
# Theoretical number of reflections is about 20041 


_diffrn_reflns_theta_min         3.137
_diffrn_reflns_theta_max         70.339
_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.08
_refine_diff_density_max         1.83


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9715
_refine_ls_number_restraints     788
_refine_ls_number_parameters     694
_oxford_refine_ls_R_factor_ref   0.1059
_refine_ls_wR_factor_ref         0.2583
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0015574
_refine_ls_shift/su_mean         0.0000303


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9715
_refine_ls_R_factor_all          0.1059
_refine_ls_wR_factor_all         0.2583

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7565
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_gt          0.2457

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 14.7 22.6 10.5 2.47 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 1.14224(4) 0.36225(3) 1.04967(3) 0.0296 1.0000 Uani . U . . . .
N1 N 1.0036(2) 0.37625(17) 1.07716(19) 0.0295 1.0000 Uani . U . . . .
N2 N 1.2090(2) 0.33903(17) 1.15194(18) 0.0293 1.0000 Uani . U . . . .
N3 N 1.2866(2) 0.36200(17) 1.02731(18) 0.0283 1.0000 Uani . U . . . .
N4 N 1.0784(2) 0.39663(17) 0.95094(18) 0.0282 1.0000 Uani . U . . . .
N5 N 0.4012(3) 0.3483(2) 0.5329(2) 0.0446 1.0000 Uani . U . . . .
N6 N 0.4029(3) 0.51989(18) 0.54964(18) 0.0327 1.0000 Uani . U . . . .
N7 N 0.4816(3) 0.6817(2) 0.6011(2) 0.0418 1.0000 Uani . U . . . .
C1 C 0.9797(3) 0.3605(2) 1.1405(2) 0.0300 1.0000 Uani . U . . . .
C2 C 1.0513(3) 0.3404(2) 1.2003(2) 0.0305 1.0000 Uani . U . . . .
C3 C 1.0098(3) 0.3282(2) 1.2646(2) 0.0349 1.0000 Uani . U . . . .
C4 C 0.9626(3) 0.3778(3) 1.2944(3) 0.0433 1.0000 Uani . U . . . .
C5 C 0.9238(4) 0.3666(3) 1.3542(3) 0.0523 1.0000 Uani . U . . . .
C6 C 0.9324(4) 0.3068(3) 1.3844(3) 0.0542 1.0000 Uani . U . . . .
C7 C 0.9794(4) 0.2571(3) 1.3560(3) 0.0497 1.0000 Uani . U . . . .
C8 C 1.0173(3) 0.2685(2) 1.2961(2) 0.0390 1.0000 Uani . U . . . .
C9 C 1.1586(3) 0.3308(2) 1.2055(2) 0.0279 1.0000 Uani . U . . . .
C10 C 1.2319(3) 0.3110(2) 1.2674(2) 0.0332 1.0000 Uani . U . . . .
C11 C 1.3258(3) 0.3064(2) 1.2510(2) 0.0329 1.0000 Uani . U . . . .
C12 C 1.3119(3) 0.3250(2) 1.1789(2) 0.0287 1.0000 Uani . U . . . .
C13 C 1.3924(3) 0.3287(2) 1.1422(2) 0.0303 1.0000 Uani . U . . . .
C14 C 1.5001(3) 0.3108(2) 1.1803(2) 0.0317 1.0000 Uani . U . . . .
C15 C 1.5540(3) 0.3466(3) 1.2363(3) 0.0413 1.0000 Uani . U . . . .
C16 C 1.6551(4) 0.3283(3) 1.2700(3) 0.0481 1.0000 Uani . U . . . .
C17 C 1.7019(3) 0.2763(3) 1.2487(3) 0.0453 1.0000 Uani . U . . . .
C18 C 1.6485(4) 0.2404(3) 1.1933(3) 0.0489 1.0000 Uani . U . . . .
C19 C 1.5474(4) 0.2574(2) 1.1595(3) 0.0427 1.0000 Uani . U . . . .
C20 C 1.3798(3) 0.3489(2) 1.0731(2) 0.0298 1.0000 Uani . U . . . .
C21 C 1.4643(3) 0.3599(2) 1.0380(2) 0.0337 1.0000 Uani . U . . . .
C22 C 1.4221(3) 0.3784(2) 0.9724(2) 0.0327 1.0000 Uani . U . . . .
C23 C 1.3112(3) 0.3804(2) 0.9651(2) 0.0291 1.0000 Uani . U . . . .
C24 C 1.2393(3) 0.39803(19) 0.9041(2) 0.0275 1.0000 Uani . U . . . .
C25 C 1.2790(3) 0.4142(2) 0.8404(2) 0.0333 1.0000 Uani . U . . . .
C26 C 1.3166(4) 0.3650(3) 0.8036(3) 0.0485 1.0000 Uani . U . . . .
C27 C 1.3493(5) 0.3799(4) 0.7425(3) 0.0741 1.0000 Uani . U . . . .
C28 C 1.3431(4) 0.4409(5) 0.7179(3) 0.0793 1.0000 Uani . U . . . .
C29 C 1.3065(4) 0.4890(4) 0.7540(3) 0.0683 1.0000 Uani . U . . . .
C30 C 1.2752(3) 0.4756(3) 0.8157(3) 0.0464 1.0000 Uani . U . . . .
C31 C 1.1315(3) 0.40495(19) 0.8990(2) 0.0259 1.0000 Uani . U . . . .
C32 C 1.0607(3) 0.4227(2) 0.8352(2) 0.0297 1.0000 Uani . U . . . .
C33 C 0.9638(3) 0.4272(2) 0.8485(2) 0.0295 1.0000 Uani . U . . . .
C34 C 0.9751(3) 0.41002(19) 0.9223(2) 0.0250 1.0000 Uani . U . . . .
C35 C 0.8963(3) 0.40582(19) 0.9603(2) 0.0262 1.0000 Uani . U . . . .
C36 C 0.7860(3) 0.41804(19) 0.9233(2) 0.0264 1.0000 Uani . U . . . .
C37 C 0.7343(3) 0.3769(2) 0.8712(2) 0.0302 1.0000 Uani . U . . . .
C38 C 0.6324(3) 0.3895(2) 0.8364(2) 0.0346 1.0000 Uani . U . . . .
C39 C 0.5809(3) 0.4430(2) 0.8546(3) 0.0381 1.0000 Uani . U . . . .
C40 C 0.6308(3) 0.4833(2) 0.9075(3) 0.0354 1.0000 Uani . U . . . .
C41 C 0.7329(3) 0.4712(2) 0.9422(2) 0.0307 1.0000 Uani . U . . . .
C42 C 0.9100(3) 0.3895(2) 1.0312(2) 0.0274 1.0000 Uani . U . . . .
C43 C 0.8264(3) 0.3820(2) 1.0675(2) 0.0326 1.0000 Uani . U . . . .
C44 C 0.8685(3) 0.3642(2) 1.1335(2) 0.0359 1.0000 Uani . U . . . .
C45 C 0.8714(3) 0.4464(2) 0.7936(2) 0.0296 1.0000 Uani . U . . . .
C46 C 0.8414(3) 0.4098(2) 0.7337(2) 0.0327 1.0000 Uani . U . . . .
C47 C 0.7541(3) 0.4259(2) 0.6825(2) 0.0330 1.0000 Uani . U . . . .
C48 C 0.6939(3) 0.4789(2) 0.6907(2) 0.0299 1.0000 Uani . U . . . .
C49 C 0.7279(3) 0.5178(2) 0.7488(2) 0.0289 1.0000 Uani . U . . . .
C50 C 0.8157(3) 0.5023(2) 0.7998(2) 0.0298 1.0000 Uani . U . . . .
C51 C 0.5939(3) 0.4934(2) 0.6403(2) 0.0305 1.0000 Uani . U . . . .
C52 C 0.5315(3) 0.4439(2) 0.6055(2) 0.0311 1.0000 Uani . U . . . .
C53 C 0.4360(3) 0.4596(2) 0.5606(2) 0.0310 1.0000 Uani . U . . . .
C54 C 0.3661(3) 0.4086(2) 0.5245(2) 0.0354 1.0000 Uani . U . . . .
C55 C 0.2704(3) 0.4238(3) 0.4809(3) 0.0417 1.0000 Uani . U . . . .
C56 C 0.2081(4) 0.3754(3) 0.4474(3) 0.0518 1.0000 Uani . U . . . .
C57 C 0.2430(4) 0.3133(3) 0.4563(3) 0.0535 1.0000 Uani . U . . . .
C58 C 0.3402(4) 0.3019(3) 0.4984(3) 0.0528 1.0000 Uani . U . . . .
C59 C 0.5591(3) 0.5559(2) 0.6271(2) 0.0327 1.0000 Uani . U . . . .
C60 C 0.4627(3) 0.5675(2) 0.5820(2) 0.0328 1.0000 Uani . U . . . .
C61 C 0.4252(3) 0.6341(2) 0.5655(2) 0.0359 1.0000 Uani . U . . . .
C62 C 0.3353(4) 0.6465(3) 0.5155(3) 0.0441 1.0000 Uani . U . . . .
C63 C 0.3049(4) 0.7086(3) 0.5001(3) 0.0520 1.0000 Uani . U . . . .
C64 C 0.3624(4) 0.7577(3) 0.5365(3) 0.0463 1.0000 Uani . U . . . .
C65 C 0.4507(4) 0.7413(3) 0.5867(3) 0.0472 1.0000 Uani . U . . . .
C66 C 1.0747(5) 0.2136(3) 1.0744(4) 0.0741 1.0000 Uani D U . . . .
C67 C 1.1705(7) 0.1856(5) 1.1193(5) 0.1120 1.0000 Uani D U . . . .
C68 C 0.9749(10) 0.1840(11) 1.0837(8) 0.2538 1.0000 Uani D U . . . .
O1 O 1.0801(4) 0.2567(2) 1.0336(3) 0.0712 1.0000 Uani . U . . . .
H41 H 0.9570 0.4192 1.2738 0.0517 1.0000 Uiso R . . . . .
H51 H 0.8916 0.4004 1.3742 0.0610 1.0000 Uiso R . . . . .
H61 H 0.9057 0.2995 1.4250 0.0640 1.0000 Uiso R . . . . .
H71 H 0.9857 0.2159 1.3773 0.0591 1.0000 Uiso R . . . . .
H81 H 1.0488 0.2344 1.2761 0.0469 1.0000 Uiso R . . . . .
H101 H 1.2167 0.3027 1.3118 0.0382 1.0000 Uiso R . . . . .
H111 H 1.3891 0.2933 1.2811 0.0384 1.0000 Uiso R . . . . .
H151 H 1.5229 0.3838 1.2511 0.0484 1.0000 Uiso R . . . . .
H161 H 1.6910 0.3523 1.3091 0.0570 1.0000 Uiso R . . . . .
H171 H 1.7708 0.2649 1.2713 0.0527 1.0000 Uiso R . . . . .
H181 H 1.6807 0.2040 1.1780 0.0578 1.0000 Uiso R . . . . .
H191 H 1.5110 0.2320 1.1218 0.0497 1.0000 Uiso R . . . . .
H211 H 1.5363 0.3553 1.0581 0.0385 1.0000 Uiso R . . . . .
H221 H 1.4588 0.3881 0.9369 0.0372 1.0000 Uiso R . . . . .
H261 H 1.3202 0.3223 0.8208 0.0567 1.0000 Uiso R . . . . .
H271 H 1.3756 0.3470 0.7176 0.0875 1.0000 Uiso R . . . . .
H281 H 1.3639 0.4505 0.6755 0.0940 1.0000 Uiso R . . . . .
H291 H 1.3029 0.5318 0.7370 0.0811 1.0000 Uiso R . . . . .
H301 H 1.2508 0.5089 0.8412 0.0551 1.0000 Uiso R . . . . .
H321 H 1.0785 0.4299 0.7913 0.0337 1.0000 Uiso R . . . . .
H371 H 0.7688 0.3398 0.8596 0.0345 1.0000 Uiso R . . . . .
H381 H 0.5981 0.3617 0.8003 0.0395 1.0000 Uiso R . . . . .
H391 H 0.5114 0.4519 0.8308 0.0431 1.0000 Uiso R . . . . .
H401 H 0.5954 0.5196 0.9202 0.0403 1.0000 Uiso R . . . . .
H411 H 0.7664 0.4987 0.9789 0.0348 1.0000 Uiso R . . . . .
H431 H 0.7545 0.3885 1.0479 0.0366 1.0000 Uiso R . . . . .
H441 H 0.8317 0.3555 1.1691 0.0410 1.0000 Uiso R . . . . .
H461 H 0.8806 0.3728 0.7277 0.0385 1.0000 Uiso R . . . . .
H471 H 0.7357 0.4007 0.6413 0.0379 1.0000 Uiso R . . . . .
H491 H 0.6905 0.5559 0.7539 0.0333 1.0000 Uiso R . . . . .
H501 H 0.8380 0.5297 0.8390 0.0345 1.0000 Uiso R . . . . .
H521 H 0.5531 0.4004 0.6119 0.0361 1.0000 Uiso R . . . . .
H551 H 0.2483 0.4672 0.4747 0.0494 1.0000 Uiso R . . . . .
H561 H 0.1420 0.3846 0.4184 0.0598 1.0000 Uiso R . . . . .
H571 H 0.2015 0.2788 0.4340 0.0607 1.0000 Uiso R . . . . .
H581 H 0.3653 0.2590 0.5032 0.0621 1.0000 Uiso R . . . . .
H591 H 0.6004 0.5907 0.6488 0.0392 1.0000 Uiso R . . . . .
H621 H 0.2954 0.6120 0.4919 0.0516 1.0000 Uiso R . . . . .
H631 H 0.2448 0.7177 0.4648 0.0601 1.0000 Uiso R . . . . .
H641 H 0.3429 0.8013 0.5276 0.0549 1.0000 Uiso R . . . . .
H651 H 0.4910 0.7747 0.6123 0.0548 1.0000 Uiso R . . . . .
H671 H 1.2297 0.2044 1.1068 0.1283 1.0000 Uiso R . . . . .
H672 H 1.1716 0.1946 1.1670 0.1283 1.0000 Uiso R . . . . .
H673 H 1.1717 0.1405 1.1126 0.1283 1.0000 Uiso R . . . . .
H681 H 0.9196 0.2047 1.0522 0.2736 1.0000 Uiso R . . . . .
H682 H 0.9702 0.1931 1.1304 0.2736 1.0000 Uiso R . . . . .
H683 H 0.9703 0.1390 1.0761 0.2736 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06924(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.034(3) yes
Zn1 . N2 . 2.062(3) yes
Zn1 . N3 . 2.042(3) yes
Zn1 . N4 . 2.062(3) yes
Zn1 . O1 . 2.345(4) yes
N1 . C1 . 1.383(5) yes
N1 . C42 . 1.387(5) yes
N2 . C9 . 1.368(5) yes
N2 . C12 . 1.375(5) yes
N3 . C20 . 1.381(5) yes
N3 . C23 . 1.382(5) yes
N4 . C31 . 1.365(5) yes
N4 . C34 . 1.383(5) yes
N5 . C54 . 1.337(6) yes
N5 . C58 . 1.343(7) yes
N6 . C53 . 1.332(6) yes
N6 . C60 . 1.339(6) yes
N7 . C61 . 1.342(6) yes
N7 . C65 . 1.319(6) yes
C1 . C2 . 1.400(6) yes
C1 . C44 . 1.443(6) yes
C2 . C3 . 1.499(6) yes
C2 . C9 . 1.410(5) yes
C3 . C4 . 1.397(7) yes
C3 . C8 . 1.384(7) yes
C4 . C5 . 1.395(7) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.374(9) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.384(9) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.392(7) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.436(6) yes
C10 . C11 . 1.348(6) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.438(6) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.406(6) yes
C13 . C14 . 1.500(5) yes
C13 . C20 . 1.392(6) yes
C14 . C15 . 1.388(7) yes
C14 . C19 . 1.381(7) yes
C15 . C16 . 1.405(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.356(8) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.377(8) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.398(6) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.447(6) yes
C21 . C22 . 1.341(6) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.437(5) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.402(6) yes
C24 . C25 . 1.492(5) yes
C24 . C31 . 1.409(5) yes
C25 . C26 . 1.404(7) yes
C25 . C30 . 1.366(7) yes
C26 . C27 . 1.393(8) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.356(12) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.374(11) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.387(7) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.950 no
C31 . C32 . 1.435(6) yes
C32 . C33 . 1.361(5) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.464(6) yes
C33 . C45 . 1.494(5) yes
C34 . C35 . 1.406(5) yes
C35 . C36 . 1.497(5) yes
C35 . C42 . 1.402(6) yes
C36 . C37 . 1.393(6) yes
C36 . C41 . 1.402(6) yes
C37 . C38 . 1.392(6) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.391(7) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.384(7) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.392(6) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C42 . C43 . 1.442(5) yes
C43 . C44 . 1.343(6) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
C45 . C46 . 1.383(6) yes
C45 . C50 . 1.396(6) yes
C46 . C47 . 1.394(6) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.389(6) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.391(6) yes
C48 . C51 . 1.496(5) yes
C49 . C50 . 1.392(6) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . C52 . 1.401(6) yes
C51 . C59 . 1.386(6) yes
C52 . C53 . 1.407(6) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.481(6) yes
C54 . C55 . 1.397(6) yes
C55 . C56 . 1.374(7) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.373(8) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.384(7) yes
C57 . H571 . 0.950 no
C58 . H581 . 0.950 no
C59 . C60 . 1.401(6) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.484(6) yes
C61 . C62 . 1.387(6) yes
C62 . C63 . 1.369(8) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.376(8) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.393(7) yes
C64 . H641 . 0.950 no
C65 . H651 . 0.950 no
C66 . C67 . 1.490(4) yes
C66 . C68 . 1.499(5) yes
C66 . O1 . 1.215(8) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C67 . H673 . 0.950 no
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N2 . 89.69(14) yes
N1 . Zn1 . N3 . 171.35(14) yes
N2 . Zn1 . N3 . 89.27(13) yes
N1 . Zn1 . N4 . 89.52(13) yes
N2 . Zn1 . N4 . 173.24(14) yes
N3 . Zn1 . N4 . 90.51(13) yes
N1 . Zn1 . O1 . 82.10(16) yes
N2 . Zn1 . O1 . 88.43(16) yes
N3 . Zn1 . O1 . 106.45(16) yes
N4 . Zn1 . O1 . 98.11(16) yes
Zn1 . N1 . C1 . 126.6(3) yes
Zn1 . N1 . C42 . 125.5(3) yes
C1 . N1 . C42 . 106.5(3) yes
Zn1 . N2 . C9 . 126.8(3) yes
Zn1 . N2 . C12 . 126.8(3) yes
C9 . N2 . C12 . 106.4(3) yes
Zn1 . N3 . C20 . 126.8(3) yes
Zn1 . N3 . C23 . 126.6(3) yes
C20 . N3 . C23 . 106.3(3) yes
Zn1 . N4 . C31 . 124.9(2) yes
Zn1 . N4 . C34 . 127.9(3) yes
C31 . N4 . C34 . 106.9(3) yes
C54 . N5 . C58 . 117.7(4) yes
C53 . N6 . C60 . 119.0(4) yes
C61 . N7 . C65 . 118.4(4) yes
N1 . C1 . C2 . 125.3(4) yes
N1 . C1 . C44 . 109.1(4) yes
C2 . C1 . C44 . 125.5(4) yes
C1 . C2 . C3 . 116.9(3) yes
C1 . C2 . C9 . 125.8(4) yes
C3 . C2 . C9 . 117.3(4) yes
C2 . C3 . C4 . 120.2(4) yes
C2 . C3 . C8 . 121.5(4) yes
C4 . C3 . C8 . 118.3(4) yes
C3 . C4 . C5 . 120.4(5) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 120.1(5) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.6(5) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . C8 . 119.0(5) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C3 . 121.6(5) yes
C7 . C8 . H81 . 119.3 no
C3 . C8 . H81 . 119.1 no
C2 . C9 . N2 . 125.0(4) yes
C2 . C9 . C10 . 125.5(4) yes
N2 . C9 . C10 . 109.5(3) yes
C9 . C10 . C11 . 107.6(4) yes
C9 . C10 . H101 . 126.0 no
C11 . C10 . H101 . 126.3 no
C10 . C11 . C12 . 106.7(4) yes
C10 . C11 . H111 . 126.9 no
C12 . C11 . H111 . 126.4 no
C11 . C12 . N2 . 109.8(3) yes
C11 . C12 . C13 . 124.6(4) yes
N2 . C12 . C13 . 125.6(4) yes
C12 . C13 . C14 . 117.9(4) yes
C12 . C13 . C20 . 124.8(4) yes
C14 . C13 . C20 . 117.3(4) yes
C13 . C14 . C15 . 121.7(4) yes
C13 . C14 . C19 . 119.6(4) yes
C15 . C14 . C19 . 118.7(4) yes
C14 . C15 . C16 . 119.7(5) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 121.4(5) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 119.2(4) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 120.4(5) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C14 . 120.6(5) yes
C18 . C19 . H191 . 119.7 no
C14 . C19 . H191 . 119.6 no
C13 . C20 . N3 . 126.2(4) yes
C13 . C20 . C21 . 124.6(4) yes
N3 . C20 . C21 . 109.1(4) yes
C20 . C21 . C22 . 107.4(4) yes
C20 . C21 . H211 . 126.1 no
C22 . C21 . H211 . 126.5 no
C21 . C22 . C23 . 107.7(4) yes
C21 . C22 . H221 . 126.1 no
C23 . C22 . H221 . 126.1 no
C22 . C23 . N3 . 109.4(4) yes
C22 . C23 . C24 . 125.2(4) yes
N3 . C23 . C24 . 125.4(3) yes
C23 . C24 . C25 . 118.4(3) yes
C23 . C24 . C31 . 124.9(4) yes
C25 . C24 . C31 . 116.7(4) yes
C24 . C25 . C26 . 119.4(4) yes
C24 . C25 . C30 . 121.0(4) yes
C26 . C25 . C30 . 119.5(5) yes
C25 . C26 . C27 . 119.2(6) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 120.5(6) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 120.2(5) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 120.4(7) yes
C28 . C29 . H291 . 120.1 no
C30 . C29 . H291 . 119.5 no
C29 . C30 . C25 . 120.1(6) yes
C29 . C30 . H301 . 120.5 no
C25 . C30 . H301 . 119.3 no
C24 . C31 . N4 . 127.3(4) yes
C24 . C31 . C32 . 122.8(4) yes
N4 . C31 . C32 . 109.9(3) yes
C31 . C32 . C33 . 108.0(4) yes
C31 . C32 . H321 . 125.9 no
C33 . C32 . H321 . 126.1 no
C32 . C33 . C34 . 105.9(3) yes
C32 . C33 . C45 . 122.1(4) yes
C34 . C33 . C45 . 131.9(3) yes
C33 . C34 . N4 . 109.2(3) yes
C33 . C34 . C35 . 127.5(3) yes
N4 . C34 . C35 . 123.3(4) yes
C34 . C35 . C36 . 118.9(4) yes
C34 . C35 . C42 . 126.0(4) yes
C36 . C35 . C42 . 115.0(3) yes
C35 . C36 . C37 . 121.2(4) yes
C35 . C36 . C41 . 119.6(4) yes
C37 . C36 . C41 . 119.1(3) yes
C36 . C37 . C38 . 120.6(4) yes
C36 . C37 . H371 . 119.6 no
C38 . C37 . H371 . 119.8 no
C37 . C38 . C39 . 119.9(4) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 120.1 no
C38 . C39 . C40 . 120.0(4) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 119.9 no
C39 . C40 . C41 . 120.4(4) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 119.6 no
C36 . C41 . C40 . 120.0(4) yes
C36 . C41 . H411 . 120.0 no
C40 . C41 . H411 . 120.0 no
C35 . C42 . N1 . 126.5(3) yes
C35 . C42 . C43 . 124.4(3) yes
N1 . C42 . C43 . 109.0(3) yes
C42 . C43 . C44 . 107.6(4) yes
C42 . C43 . H431 . 125.9 no
C44 . C43 . H431 . 126.4 no
C1 . C44 . C43 . 107.7(4) yes
C1 . C44 . H441 . 126.1 no
C43 . C44 . H441 . 126.2 no
C33 . C45 . C46 . 120.0(4) yes
C33 . C45 . C50 . 121.5(4) yes
C46 . C45 . C50 . 118.5(4) yes
C45 . C46 . C47 . 121.1(4) yes
C45 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 119.5 no
C46 . C47 . C48 . 120.7(4) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 119.6 no
C47 . C48 . C49 . 117.9(4) yes
C47 . C48 . C51 . 121.8(4) yes
C49 . C48 . C51 . 120.2(4) yes
C48 . C49 . C50 . 121.4(4) yes
C48 . C49 . H491 . 119.3 no
C50 . C49 . H491 . 119.3 no
C45 . C50 . C49 . 120.1(4) yes
C45 . C50 . H501 . 119.7 no
C49 . C50 . H501 . 120.1 no
C48 . C51 . C52 . 120.8(4) yes
C48 . C51 . C59 . 121.4(4) yes
C52 . C51 . C59 . 117.8(4) yes
C51 . C52 . C53 . 118.8(4) yes
C51 . C52 . H521 . 120.8 no
C53 . C52 . H521 . 120.4 no
C52 . C53 . N6 . 122.5(4) yes
C52 . C53 . C54 . 120.6(4) yes
N6 . C53 . C54 . 116.9(4) yes
C53 . C54 . N5 . 117.1(4) yes
C53 . C54 . C55 . 120.9(4) yes
N5 . C54 . C55 . 122.0(4) yes
C54 . C55 . C56 . 119.4(5) yes
C54 . C55 . H551 . 120.3 no
C56 . C55 . H551 . 120.3 no
C55 . C56 . C57 . 118.9(5) yes
C55 . C56 . H561 . 120.8 no
C57 . C56 . H561 . 120.3 no
C56 . C57 . C58 . 118.6(5) yes
C56 . C57 . H571 . 120.8 no
C58 . C57 . H571 . 120.6 no
C57 . C58 . N5 . 123.3(5) yes
C57 . C58 . H581 . 118.5 no
N5 . C58 . H581 . 118.1 no
C51 . C59 . C60 . 119.8(4) yes
C51 . C59 . H591 . 120.1 no
C60 . C59 . H591 . 120.1 no
C59 . C60 . N6 . 122.0(4) yes
C59 . C60 . C61 . 120.8(4) yes
N6 . C60 . C61 . 117.1(4) yes
C60 . C61 . N7 . 117.2(4) yes
C60 . C61 . C62 . 121.4(4) yes
N7 . C61 . C62 . 121.3(4) yes
C61 . C62 . C63 . 119.8(5) yes
C61 . C62 . H621 . 119.8 no
C63 . C62 . H621 . 120.4 no
C62 . C63 . C64 . 119.2(5) yes
C62 . C63 . H631 . 120.4 no
C64 . C63 . H631 . 120.4 no
C63 . C64 . C65 . 117.6(5) yes
C63 . C64 . H641 . 121.3 no
C65 . C64 . H641 . 121.1 no
C64 . C65 . N7 . 123.7(5) yes
C64 . C65 . H651 . 118.5 no
N7 . C65 . H651 . 117.8 no
C67 . C66 . C68 . 114.8(10) yes
C67 . C66 . O1 . 121.0(7) yes
C68 . C66 . O1 . 124.2(9) yes
C66 . C67 . H671 . 109.0 no
C66 . C67 . H672 . 109.4 no
H671 . C67 . H672 . 109.5 no
C66 . C67 . H673 . 110.1 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 109.5 no
C66 . C68 . H681 . 107.6 no
C66 . C68 . H682 . 106.1 no
H681 . C68 . H682 . 109.5 no
C66 . C68 . H683 . 114.6 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
Zn1 . O1 . C66 . 132.4(5) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 0 6 x .
0 2 0 x .
0 1 1 x .
4 1 18 x .
-5 16 10 x .
-3 2 2 x .
-1 3 2 x .
3 0 0 x .
-2 0 4 x .
-1 8 3 x .
-1 7 1 x .
-4 2 1 x .
3 3 2 x .
4 0 0 x .
0 2 3 x .
-1 1 5 x .
5 4 2 x .
3 0 4 x .
-3 3 4 x .
2 0 0 x .
3 1 2 x .
2 0 18 x .
-6 23 1 x .
0 3 4 x .
-2 4 20 x .
-3 18 2 x .
-2 2 3 x .
-3 22 1 x .
1 21 0 x .
3 1 17 x .
-6 17 3 x .
1 2 19 x .
-5 17 3 x .
-9 17 3 x .
