# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1915920'
loop_
_audit_author_name
_audit_author_address
'Saad Makhseed'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C147 H132 N16 O27 Zn'
_chemical_formula_weight         2620.06

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   23.940(11)
_cell_length_b                   28.050(13)
_cell_length_c                   23.991(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.850(8)
_cell_angle_gamma                90.00
_cell_volume                     13973(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3972
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.97

_exptl_crystal_description       platlet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5488
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9465
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            102734
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.08
_reflns_number_total             24158
_reflns_number_gt                14696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24158
_refine_ls_number_parameters     1798
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1287
_refine_ls_wR_factor_ref         0.3647
_refine_ls_wR_factor_gt          0.3375
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_restrained_S_all      1.259
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43813(4) 0.26044(3) 0.30890(4) 0.0479(2) Uani 1 1 d D . .
C75 C 0.7671(4) 0.3989(3) 0.6411(4) 0.073(2) Uani 1 1 d D . .
C81A C 0.7330(6) 0.4431(6) 0.6484(9) 0.056(3) Uani 0.507(8) 1 d PDU A 1
H81A H 0.7441 0.4482 0.6936 0.068 Uiso 0.507(8) 1 calc PR A 1
H81B H 0.7428 0.4723 0.6317 0.068 Uiso 0.507(8) 1 calc PR A 1
O12A O 0.6682(4) 0.4287(3) 0.6095(5) 0.056(2) Uani 0.507(8) 1 d PDU A 1
C82A C 0.6254(6) 0.4679(5) 0.5901(7) 0.058(3) Uani 0.507(8) 1 d PDU A 1
H82A H 0.6406 0.4922 0.5707 0.070 Uiso 0.507(8) 1 calc PR A 1
H82B H 0.5825 0.4570 0.5561 0.070 Uiso 0.507(8) 1 calc PR A 1
C83A C 0.6184(8) 0.4893(5) 0.6370(7) 0.062(3) Uani 0.507(8) 1 d PDU A 1
C84A C 0.6137(14) 0.5074(7) 0.6847(12) 0.065(5) Uani 0.507(8) 1 d PDU A 1
H84A H 0.6103 0.5206 0.7194 0.078 Uiso 0.507(8) 1 calc PR A 1
C81B C 0.7101(8) 0.4270(4) 0.6419(10) 0.058(3) Uani 0.493(8) 1 d PDU A 2
H81C H 0.6696 0.4249 0.6002 0.069 Uiso 0.493(8) 1 calc PR A 2
H81D H 0.7024 0.4158 0.6767 0.069 Uiso 0.493(8) 1 calc PR A 2
O12B O 0.7367(5) 0.4735(4) 0.6539(6) 0.063(3) Uani 0.493(8) 1 d PDU A 2
C82B C 0.6921(8) 0.5102(5) 0.6295(8) 0.067(3) Uani 0.493(8) 1 d PDU A 2
H82C H 0.7153 0.5400 0.6315 0.081 Uiso 0.493(8) 1 calc PR A 2
H82D H 0.6619 0.5034 0.5836 0.081 Uiso 0.493(8) 1 calc PR A 2
C83B C 0.6568(8) 0.5184(6) 0.6588(8) 0.069(3) Uani 0.493(8) 1 d PDU A 2
C84B C 0.6181(14) 0.5244(8) 0.6819(13) 0.069(5) Uani 0.493(8) 1 d PDU A 2
H84B H 0.5899 0.5287 0.6986 0.083 Uiso 0.493(8) 1 calc PR A 2
C46 C 0.2137(5) 0.5136(4) 0.1622(6) 0.102(3) Uani 1 1 d DU . .
H46A H 0.1869 0.5051 0.1163 0.122 Uiso 0.542(11) 1 calc PR B 1
H46B H 0.2282 0.4835 0.1870 0.122 Uiso 0.542(11) 1 calc PR B 1
H46C H 0.1845 0.5386 0.1621 0.122 Uiso 0.458(11) 1 calc PR B 2
H46D H 0.1933 0.5017 0.1175 0.122 Uiso 0.458(11) 1 calc PR B 2
O5A O 0.1826(6) 0.5342(5) 0.1781(7) 0.093(3) Uani 0.542(11) 1 d PDU B 1
C47A C 0.1331(8) 0.5053(8) 0.1858(10) 0.100(4) Uani 0.542(11) 1 d PDU B 1
H47A H 0.1549 0.4797 0.2179 0.120 Uiso 0.542(11) 1 calc PR B 1
H47B H 0.1101 0.5261 0.2010 0.120 Uiso 0.542(11) 1 calc PR B 1
C48A C 0.0898(9) 0.4855(8) 0.1274(11) 0.099(4) Uani 0.542(11) 1 d PDU B 1
C49A C 0.0636(14) 0.4543(10) 0.0772(13) 0.100(6) Uani 0.542(11) 1 d PDU B 1
H49A H 0.0454 0.4325 0.0422 0.121 Uiso 0.542(11) 1 calc PR B 1
O5B O 0.2083(6) 0.4833(6) 0.1900(8) 0.090(3) Uani 0.458(11) 1 d PDU B 2
C47B C 0.1453(8) 0.4678(10) 0.1818(11) 0.096(4) Uani 0.458(11) 1 d PDU B 2
H47C H 0.1514 0.4377 0.2057 0.115 Uiso 0.458(11) 1 calc PR B 2
H47D H 0.1299 0.4922 0.2009 0.115 Uiso 0.458(11) 1 calc PR B 2
C48B C 0.0993(8) 0.4610(10) 0.1189(10) 0.092(5) Uani 0.458(11) 1 d PDU B 2
C49B C 0.0503(17) 0.4623(13) 0.0574(13) 0.101(7) Uani 0.458(11) 1 d PDU B 2
H49B H 0.0159 0.4633 0.0142 0.121 Uiso 0.458(11) 1 calc PR B 2
O1 O 0.2047(2) 0.41505(18) 0.0158(3) 0.0641(14) Uani 1 1 d . . .
O2 O 0.0493(4) 0.3191(2) -0.0499(5) 0.116(3) Uani 1 1 d . . .
O4 O 0.2733(2) 0.48235(18) 0.0956(3) 0.0759(17) Uani 1 1 d . B .
O6 O 0.4607(3) 0.5193(2) 0.1517(4) 0.102(2) Uani 1 1 d . B .
O7 O 0.6462(2) 0.48767(15) 0.4564(2) 0.0501(11) Uani 1 1 d . A .
O8 O 0.6993(3) 0.43892(19) 0.3800(3) 0.0659(14) Uani 1 1 d . A .
O9 O 0.5719(4) 0.5630(2) 0.4877(3) 0.093(2) Uani 1 1 d . A .
O10 O 0.7268(2) 0.42383(15) 0.5329(2) 0.0501(11) Uani 1 1 d . . .
O11 O 0.8219(3) 0.3074(2) 0.5054(3) 0.0817(17) Uani 1 1 d . . .
O13 O 0.7283(2) 0.10633(16) 0.5478(2) 0.0605(14) Uani 1 1 d . . .
O14 O 0.7604(3) 0.2283(2) 0.6619(3) 0.0867(18) Uani 1 1 d . . .
O16 O 0.6469(2) 0.03848(15) 0.4805(2) 0.0551(12) Uani 1 1 d . . .
O17 O 0.5521(3) -0.0375(2) 0.5619(3) 0.0701(15) Uani 1 1 d . . .
O18 O 0.5854(3) 0.0111(2) 0.2845(3) 0.0750(16) Uani 1 1 d . . .
O19 O 0.2890(2) 0.03396(16) 0.0975(2) 0.0543(12) Uani 1 1 d . . .
O20 O 0.3590(2) 0.0877(2) 0.0417(3) 0.0677(14) Uani 1 1 d . . .
O21 O 0.3428(3) -0.0598(2) 0.2540(3) 0.0854(18) Uani 1 1 d . . .
O22 O 0.2036(2) 0.09818(16) 0.0254(2) 0.0527(12) Uani 1 1 d . . .
O23 O 0.2267(3) 0.1857(2) -0.1053(3) 0.0835(18) Uani 1 1 d . . .
O25 O 0.3881(3) 0.26093(19) 0.3580(3) 0.0720(15) Uani 1 1 d DU . .
H25 H 0.375(3) 0.2354(10) 0.362(3) 0.086 Uiso 1 1 d D . .
N1 N 0.3885(3) 0.30934(19) 0.2401(3) 0.0490(14) Uani 1 1 d . . .
N2 N 0.4468(3) 0.38147(19) 0.2946(3) 0.0495(13) Uani 1 1 d . . .
N3 N 0.5061(3) 0.31160(19) 0.3559(3) 0.0497(14) Uani 1 1 d . A .
N4 N 0.5927(3) 0.26312(18) 0.4355(3) 0.0478(13) Uani 1 1 d . A .
N5 N 0.5071(3) 0.21150(18) 0.3574(3) 0.0462(13) Uani 1 1 d . A .
N6 N 0.4521(3) 0.13950(18) 0.2989(3) 0.0467(13) Uani 1 1 d . . .
N7 N 0.3910(3) 0.20973(19) 0.2413(3) 0.0493(14) Uani 1 1 d . . .
N8 N 0.3100(3) 0.2586(2) 0.1552(3) 0.0560(15) Uani 1 1 d . . .
N9 N 0.2594(3) 0.3547(2) 0.0883(3) 0.0558(15) Uani 1 1 d . . .
N10 N 0.3372(3) 0.4287(2) 0.1753(3) 0.0585(16) Uani 1 1 d . . .
N11 N 0.5677(3) 0.43190(19) 0.3975(3) 0.0477(13) Uani 1 1 d . A .
N12 N 0.6559(3) 0.36086(18) 0.4819(3) 0.0436(12) Uani 1 1 d . . .
N13 N 0.6561(3) 0.1660(2) 0.4899(3) 0.0565(15) Uani 1 1 d . . .
N14 N 0.5689(3) 0.09261(19) 0.4126(3) 0.0480(13) Uani 1 1 d . A .
N15 N 0.3499(3) 0.0894(2) 0.1773(3) 0.0513(14) Uani 1 1 d . . .
N16 N 0.2599(3) 0.1600(2) 0.0948(3) 0.0501(14) Uani 1 1 d . . .
C1 C 0.3354(3) 0.3008(2) 0.1810(4) 0.0538(18) Uani 1 1 d . . .
C2 C 0.3086(3) 0.3458(3) 0.1487(4) 0.0529(17) Uani 1 1 d . . .
C3 C 0.2505(3) 0.3996(3) 0.0742(4) 0.0553(18) Uani 1 1 d . . .
C4 C 0.2892(4) 0.4371(3) 0.1192(4) 0.064(2) Uani 1 1 d . . .
C5 C 0.3475(3) 0.3817(2) 0.1914(4) 0.0512(17) Uani 1 1 d . . .
C6 C 0.3976(3) 0.3581(2) 0.2476(4) 0.0516(17) Uani 1 1 d . . .
C7 C 0.4974(3) 0.3596(2) 0.3439(3) 0.0460(15) Uani 1 1 d . A .
C8 C 0.5547(3) 0.3847(2) 0.3918(3) 0.0447(15) Uani 1 1 d . . .
C9 C 0.6251(3) 0.4425(2) 0.4447(3) 0.0456(15) Uani 1 1 d . . .
C10 C 0.6695(3) 0.4066(2) 0.4877(3) 0.0448(15) Uani 1 1 d . A .
C11 C 0.5961(3) 0.3510(2) 0.4312(3) 0.0455(15) Uani 1 1 d . A .
C12 C 0.5655(3) 0.3044(2) 0.4086(3) 0.0462(15) Uani 1 1 d . . .
C13 C 0.5654(3) 0.2202(2) 0.4109(3) 0.0480(16) Uani 1 1 d . . .
C14 C 0.5972(3) 0.1755(2) 0.4391(3) 0.0504(17) Uani 1 1 d . A .
C15 C 0.6696(3) 0.1212(2) 0.5005(3) 0.0516(17) Uani 1 1 d . . .
C16 C 0.6250(3) 0.0837(2) 0.4629(4) 0.0559(18) Uani 1 1 d . . .
C17 C 0.5560(3) 0.1391(2) 0.4008(3) 0.0468(16) Uani 1 1 d . . .
C18 C 0.4988(3) 0.1631(2) 0.3488(3) 0.0477(16) Uani 1 1 d . A .
C19 C 0.4040(3) 0.1617(2) 0.2503(3) 0.0504(16) Uani 1 1 d . . .
C20 C 0.3550(3) 0.1359(2) 0.1931(3) 0.0507(17) Uani 1 1 d . . .
C21 C 0.3002(3) 0.0797(2) 0.1213(3) 0.0496(16) Uani 1 1 d . . .
C22 C 0.2534(3) 0.1154(3) 0.0803(3) 0.0509(17) Uani 1 1 d . . .
C23 C 0.3113(3) 0.1704(2) 0.1515(3) 0.0522(17) Uani 1 1 d . . .
C24 C 0.3364(3) 0.2167(2) 0.1835(4) 0.0526(17) Uani 1 1 d . . .
C25 C 0.1893(4) 0.3839(3) -0.0356(4) 0.062(2) Uani 1 1 d . . .
C26 C 0.1366(4) 0.3544(3) -0.0581(4) 0.063(2) Uani 1 1 d . . .
O26 O 0.1210(9) 0.2850(7) 0.1419(9) 0.240(7) Uiso 1 1 d D . .
H26 H 0.1274 0.2739 0.1130 0.360 Uiso 1 1 calc . . .
C145 C 0.3947(10) 0.2970(5) 0.4002(9) 0.161(5) Uani 1 1 d DU . .
H14A H 0.4282 0.2883 0.4437 0.242 Uiso 1 1 calc R . .
H14B H 0.3537 0.3016 0.3994 0.242 Uiso 1 1 calc R . .
H14C H 0.4069 0.3266 0.3873 0.242 Uiso 1 1 calc R . .
C147 C 0.1745(12) 0.3178(9) 0.1835(13) 0.238(11) Uiso 1 1 d D . .
H14S H 0.1646 0.3500 0.1650 0.357 Uiso 1 1 calc R . .
H14T H 0.2146 0.3066 0.1862 0.357 Uiso 1 1 calc R . .
H14U H 0.1796 0.3185 0.2266 0.357 Uiso 1 1 calc R . .
O27 O 0.5815(10) 0.2507(7) 0.2155(10) 0.247(7) Uiso 1 1 d . . .
H27A H 0.6091 0.2460 0.2542 0.371 Uiso 1 1 calc D . .
C27 C 0.1206(5) 0.3271(3) -0.1132(5) 0.082(3) Uani 1 1 d . . .
H27 H 0.0834 0.3074 -0.1309 0.099 Uiso 1 1 calc R . .
C28 C 0.1586(6) 0.3284(4) -0.1425(5) 0.088(3) Uani 1 1 d . . .
C146 C 0.5276(10) 0.2775(8) 0.2117(11) 0.192(8) Uiso 1 1 d . . .
H14P H 0.5256 0.2725 0.2511 0.288 Uiso 1 1 calc R . .
H14Q H 0.4874 0.2665 0.1746 0.288 Uiso 1 1 calc R . .
H14R H 0.5336 0.3115 0.2069 0.288 Uiso 1 1 calc R . .
C29 C 0.2136(5) 0.3584(4) -0.1157(5) 0.083(3) Uani 1 1 d . . .
H29 H 0.2400 0.3596 -0.1350 0.100 Uiso 1 1 calc R . .
C30 C 0.2292(4) 0.3856(3) -0.0625(5) 0.075(2) Uani 1 1 d . . .
C31 C 0.0966(4) 0.3552(3) -0.0258(4) 0.071(2) Uani 1 1 d . . .
H31A H 0.1250 0.3507 0.0211 0.085 Uiso 1 1 calc R . .
H31B H 0.0754 0.3866 -0.0327 0.085 Uiso 1 1 calc R . .
C32 C 0.0060(6) 0.3201(5) -0.0262(7) 0.111(4) Uani 1 1 d . . .
H32A H 0.0310 0.3221 0.0213 0.133 Uiso 1 1 calc R . .
H32B H -0.0184 0.2898 -0.0377 0.133 Uiso 1 1 calc R . .
C33 C -0.0378(6) 0.3579(5) -0.0494(6) 0.099(3) Uani 1 1 d . . .
C34 C -0.0781(7) 0.3876(6) -0.0746(10) 0.148(6) Uani 1 1 d . . .
H34 H -0.1104 0.4113 -0.0948 0.177 Uiso 1 1 calc R . .
C35 C 0.1393(8) 0.2984(4) -0.2008(6) 0.123(5) Uani 1 1 d . . .
H35A H 0.0964 0.2850 -0.2155 0.184 Uiso 1 1 calc R . .
H35B H 0.1704 0.2724 -0.1901 0.184 Uiso 1 1 calc R . .
H35C H 0.1384 0.3181 -0.2349 0.184 Uiso 1 1 calc R . .
C36 C 0.2872(5) 0.4185(4) -0.0320(6) 0.100(3) Uani 1 1 d U . .
H36A H 0.2725 0.4510 -0.0295 0.120 Uiso 1 1 calc R . .
H36B H 0.3167 0.4076 0.0124 0.120 Uiso 1 1 calc R . .
O3 O 0.3214(4) 0.4207(3) -0.0651(4) 0.117(2) Uani 1 1 d U . .
C37 C 0.3744(7) 0.4577(6) -0.0344(9) 0.146(5) Uani 1 1 d U . .
H37A H 0.3551 0.4898 -0.0399 0.176 Uiso 1 1 calc R . .
H37B H 0.4009 0.4513 0.0122 0.176 Uiso 1 1 calc R . .
C38 C 0.4147(7) 0.4566(6) -0.0636(8) 0.135(5) Uani 1 1 d U . .
C39 C 0.4467(9) 0.4574(9) -0.0910(11) 0.200(9) Uani 1 1 d U . .
H39 H 0.4713 0.4580 -0.1122 0.240 Uiso 1 1 calc R . .
C40 C 0.3024(4) 0.5209(3) 0.1394(4) 0.075(3) Uani 1 1 d . . .
C41 C 0.2707(4) 0.5400(3) 0.1710(5) 0.075(2) Uani 1 1 d . B .
C42 C 0.2968(4) 0.5797(3) 0.2076(4) 0.075(2) Uani 1 1 d . . .
H42 H 0.2758 0.5932 0.2285 0.091 Uiso 1 1 calc R B .
C43 C 0.3525(4) 0.6014(3) 0.2159(5) 0.073(2) Uani 1 1 d . B .
C44 C 0.3811(4) 0.5810(3) 0.1859(5) 0.082(3) Uani 1 1 d . . .
H44 H 0.4204 0.5948 0.1930 0.098 Uiso 1 1 calc R B .
C45 C 0.3583(4) 0.5410(3) 0.1448(5) 0.074(2) Uani 1 1 d . B .
C50 C 0.3801(6) 0.6449(3) 0.2567(6) 0.102(4) Uani 1 1 d . . .
H50A H 0.3483 0.6707 0.2400 0.154 Uiso 1 1 calc R B .
H50B H 0.4189 0.6548 0.2560 0.154 Uiso 1 1 calc R . .
H50C H 0.3911 0.6376 0.3010 0.154 Uiso 1 1 calc R . .
C51 C 0.3911(4) 0.5218(3) 0.1100(6) 0.088(3) Uani 1 1 d . . .
H51A H 0.3742 0.4896 0.0933 0.105 Uiso 1 1 calc R B .
H51B H 0.3811 0.5426 0.0728 0.105 Uiso 1 1 calc R . .
C52 C 0.4827(5) 0.4809(4) 0.1976(6) 0.095(3) Uani 1 1 d U . .
H52A H 0.4583 0.4815 0.2210 0.114 Uiso 1 1 calc R B .
H52B H 0.5287 0.4859 0.2294 0.114 Uiso 1 1 calc R . .
C53 C 0.4749(6) 0.4350(4) 0.1680(7) 0.106(3) Uani 1 1 d U B .
C54 C 0.4630(10) 0.3982(5) 0.1435(11) 0.167(7) Uani 1 1 d U . .
H54 H 0.4532 0.3679 0.1233 0.201 Uiso 1 1 calc R B .
C55 C 0.6211(3) 0.5182(2) 0.4018(3) 0.0494(16) Uani 1 1 d . . .
C56 C 0.6553(3) 0.5205(3) 0.3698(4) 0.0544(18) Uani 1 1 d . A .
C57 C 0.6341(4) 0.5527(3) 0.3184(4) 0.062(2) Uani 1 1 d . . .
H57 H 0.6560 0.5544 0.2945 0.075 Uiso 1 1 calc R A .
C58 C 0.5812(4) 0.5825(3) 0.3020(4) 0.0559(18) Uani 1 1 d . A .
C59 C 0.5490(4) 0.5786(3) 0.3361(4) 0.063(2) Uani 1 1 d . . .
H59 H 0.5127 0.5984 0.3244 0.075 Uiso 1 1 calc R A .
C60 C 0.5676(3) 0.5470(2) 0.3868(4) 0.0530(17) Uani 1 1 d . A .
C61 C 0.7135(4) 0.4887(3) 0.3875(4) 0.066(2) Uani 1 1 d . . .
H61A H 0.7323 0.4975 0.3603 0.079 Uiso 1 1 calc R A .
H61B H 0.7465 0.4950 0.4327 0.079 Uiso 1 1 calc R . .
C62 C 0.6496(5) 0.4259(4) 0.3175(5) 0.084(3) Uani 1 1 d U . .
H62A H 0.6081 0.4366 0.3130 0.101 Uiso 1 1 calc R A .
H62B H 0.6482 0.3906 0.3151 0.101 Uiso 1 1 calc R . .
C63 C 0.6530(6) 0.4437(4) 0.2621(7) 0.103(3) Uani 1 1 d U A .
C64 C 0.6553(9) 0.4602(7) 0.2160(8) 0.152(6) Uani 1 1 d U . .
H64 H 0.6572 0.4730 0.1803 0.183 Uiso 1 1 calc R A .
C65 C 0.5589(4) 0.6188(3) 0.2469(4) 0.071(2) Uani 1 1 d . . .
H65A H 0.5291 0.6033 0.2061 0.107 Uiso 1 1 calc R A .
H65B H 0.5964 0.6307 0.2449 0.107 Uiso 1 1 calc R . .
H65C H 0.5372 0.6454 0.2546 0.107 Uiso 1 1 calc R . .
C66 C 0.5325(5) 0.5436(3) 0.4238(5) 0.075(2) Uani 1 1 d . . .
H66A H 0.4915 0.5615 0.4011 0.090 Uiso 1 1 calc R A .
H66B H 0.5222 0.5098 0.4269 0.090 Uiso 1 1 calc R . .
C67 C 0.5340(8) 0.5767(4) 0.5173(7) 0.130(5) Uani 1 1 d U . .
H67A H 0.5083 0.5489 0.5168 0.156 Uiso 1 1 calc R A .
H67B H 0.5638 0.5850 0.5629 0.156 Uiso 1 1 calc R . .
C68 C 0.4921(7) 0.6154(4) 0.4877(7) 0.108(4) Uani 1 1 d U A .
C69 C 0.4568(7) 0.6497(4) 0.4645(7) 0.109(4) Uani 1 1 d U . .
H69 H 0.4293 0.6765 0.4463 0.131 Uiso 1 1 calc R A .
C70 C 0.7674(3) 0.3925(2) 0.5845(3) 0.0508(17) Uani 1 1 d . A .
C71 C 0.8087(3) 0.3622(2) 0.5776(4) 0.0506(17) Uani 1 1 d . . .
C72 C 0.8498(3) 0.3351(3) 0.6305(4) 0.0554(18) Uani 1 1 d . A .
H72 H 0.8787 0.3136 0.6271 0.066 Uiso 1 1 calc R . .
C73 C 0.8500(4) 0.3386(3) 0.6889(4) 0.0601(19) Uani 1 1 d . . .
C74 C 0.8092(4) 0.3709(3) 0.6928(4) 0.072(2) Uani 1 1 d . A .
H74 H 0.8098 0.3742 0.7324 0.086 Uiso 1 1 calc R . .
C76 C 0.8099(4) 0.3583(3) 0.5150(4) 0.0610(19) Uani 1 1 d . A .
H76A H 0.7681 0.3690 0.4787 0.073 Uiso 1 1 calc R . .
H76B H 0.8443 0.3788 0.5168 0.073 Uiso 1 1 calc R . .
C77 C 0.7646(5) 0.2779(3) 0.4821(4) 0.081(2) Uani 1 1 d DU . .
H77A H 0.7778 0.2445 0.4958 0.097 Uiso 1 1 calc R . .
H77B H 0.7391 0.2889 0.5018 0.097 Uiso 1 1 calc R . .
C78 C 0.7251(5) 0.2793(4) 0.4136(5) 0.092(3) Uani 1 1 d DU . .
C79 C 0.6981(5) 0.2919(3) 0.3584(5) 0.152(5) Uani 1 1 d DU . .
H79 H 0.6767 0.3018 0.3148 0.183 Uiso 1 1 calc RD . .
C80 C 0.8945(4) 0.3078(3) 0.7455(4) 0.065(2) Uani 1 1 d . A .
H80A H 0.9052 0.3244 0.7856 0.098 Uiso 1 1 calc R . .
H80B H 0.9340 0.3015 0.7441 0.098 Uiso 1 1 calc R . .
H80C H 0.8730 0.2776 0.7436 0.098 Uiso 1 1 calc R . .
C85 C 0.7802(3) 0.1385(2) 0.5612(4) 0.0559(19) Uani 1 1 d . . .
C86 C 0.7998(4) 0.1714(2) 0.6112(4) 0.0525(17) Uani 1 1 d . . .
C87 C 0.8536(4) 0.1991(3) 0.6253(4) 0.0564(18) Uani 1 1 d . . .
H87 H 0.8680 0.2223 0.6584 0.068 Uiso 1 1 calc R . .
C88 C 0.8874(4) 0.1932(3) 0.5909(4) 0.064(2) Uani 1 1 d . . .
C89 C 0.8634(4) 0.1598(3) 0.5423(4) 0.070(2) Uani 1 1 d . . .
H89 H 0.8852 0.1557 0.5187 0.084 Uiso 1 1 calc R . .
C90 C 0.8102(4) 0.1319(3) 0.5257(4) 0.0601(19) Uani 1 1 d . . .
C91 C 0.7656(4) 0.1781(3) 0.6482(4) 0.065(2) Uani 1 1 d . . .
H91A H 0.7218 0.1644 0.6235 0.078 Uiso 1 1 calc R . .
H91B H 0.7889 0.1605 0.6893 0.078 Uiso 1 1 calc R . .
C92 C 0.7075(4) 0.2525(3) 0.6086(5) 0.080(3) Uani 1 1 d U . .
H92A H 0.7147 0.2873 0.6149 0.096 Uiso 1 1 calc R . .
H92B H 0.7078 0.2440 0.5686 0.096 Uiso 1 1 calc R . .
C93 C 0.6456(6) 0.2417(5) 0.6002(8) 0.118(4) Uani 1 1 d U . .
C94 C 0.5939(7) 0.2287(6) 0.5987(12) 0.196(10) Uani 1 1 d U . .
H94 H 0.5553 0.2191 0.5976 0.235 Uiso 1 1 calc R . .
C95 C 0.9477(5) 0.2230(3) 0.6092(6) 0.087(3) Uani 1 1 d . . .
H95A H 0.9837 0.2018 0.6178 0.131 Uiso 1 1 calc R . .
H95B H 0.9586 0.2417 0.6478 0.131 Uiso 1 1 calc R . .
H95C H 0.9394 0.2446 0.5738 0.131 Uiso 1 1 calc R . .
C96 C 0.7870(5) 0.0973(3) 0.4731(4) 0.079(3) Uani 1 1 d U . .
H96A H 0.8180 0.0961 0.4571 0.095 Uiso 1 1 calc R . .
H96B H 0.7862 0.0654 0.4901 0.095 Uiso 1 1 calc R . .
O15 O 0.7244(3) 0.1076(2) 0.4203(3) 0.0762(16) Uani 1 1 d U . .
C97 C 0.7266(5) 0.1425(4) 0.3793(5) 0.086(3) Uani 1 1 d U . .
H97A H 0.7539 0.1695 0.4050 0.104 Uiso 1 1 calc R . .
H97B H 0.6827 0.1547 0.3501 0.104 Uiso 1 1 calc R . .
C98 C 0.7526(8) 0.1220(8) 0.3424(7) 0.164(6) Uani 1 1 d U . .
C99 C 0.7730(10) 0.1063(12) 0.3118(10) 0.251(13) Uani 1 1 d U . .
H99 H 0.7899 0.0934 0.2866 0.302 Uiso 1 1 calc R . .
C100 C 0.6036(3) -0.0003(2) 0.4457(4) 0.0526(17) Uani 1 1 d . . .
C101 C 0.5773(3) -0.0238(3) 0.4767(4) 0.0542(18) Uani 1 1 d . . .
C102 C 0.5390(3) -0.0641(3) 0.4461(4) 0.0604(19) Uani 1 1 d . . .
H102 H 0.5189 -0.0805 0.4661 0.072 Uiso 1 1 calc R . .
C103 C 0.5299(4) -0.0802(3) 0.3878(4) 0.063(2) Uani 1 1 d . . .
C104 C 0.5586(4) -0.0541(3) 0.3591(4) 0.064(2) Uani 1 1 d . . .
H104 H 0.5523 -0.0642 0.3186 0.077 Uiso 1 1 calc R . .
C105 C 0.5958(3) -0.0142(3) 0.3875(4) 0.0553(18) Uani 1 1 d . . .
C106 C 0.5893(4) -0.0075(3) 0.5422(4) 0.064(2) Uani 1 1 d . . .
H10A H 0.6357 -0.0100 0.5741 0.077 Uiso 1 1 calc R . .
H10B H 0.5761 0.0262 0.5399 0.077 Uiso 1 1 calc R . .
C107 C 0.5744(4) -0.0350(3) 0.6285(4) 0.072(2) Uani 1 1 d . . .
H10C H 0.5427 -0.0508 0.6374 0.086 Uiso 1 1 calc R . .
H10D H 0.5768 -0.0010 0.6409 0.086 Uiso 1 1 calc R . .
C108 C 0.6358(5) -0.0564(4) 0.6672(5) 0.080(3) Uani 1 1 d . . .
C109 C 0.6860(6) -0.0753(4) 0.6954(6) 0.098(3) Uani 1 1 d . . .
H109 H 0.7267 -0.0907 0.7182 0.118 Uiso 1 1 calc R . .
C110 C 0.4908(4) -0.1244(3) 0.3568(5) 0.079(3) Uani 1 1 d . . .
H11A H 0.4451 -0.1159 0.3314 0.118 Uiso 1 1 calc R . .
H11B H 0.4969 -0.1473 0.3902 0.118 Uiso 1 1 calc R . .
H11C H 0.5050 -0.1387 0.3287 0.118 Uiso 1 1 calc R . .
C111 C 0.6256(4) 0.0109(3) 0.3520(4) 0.066(2) Uani 1 1 d . . .
H11D H 0.6355 0.0443 0.3673 0.079 Uiso 1 1 calc R . .
H11E H 0.6667 -0.0050 0.3630 0.079 Uiso 1 1 calc R . .
C112 C 0.5344(4) 0.0456(3) 0.2634(4) 0.070(2) Uani 1 1 d . . .
H11F H 0.4967 0.0342 0.2232 0.084 Uiso 1 1 calc R . .
H11G H 0.5212 0.0484 0.2964 0.084 Uiso 1 1 calc R . .
C113 C 0.5526(4) 0.0919(4) 0.2523(5) 0.080(3) Uani 1 1 d . . .
C114 C 0.5637(6) 0.1305(5) 0.2410(6) 0.114(4) Uani 1 1 d . . .
H114 H 0.5726 0.1616 0.2318 0.137 Uiso 1 1 calc R . .
C115 C 0.3446(3) 0.0045(2) 0.1209(4) 0.0549(18) Uani 1 1 d . . .
C116 C 0.3789(4) 0.0057(3) 0.0876(4) 0.0593(19) Uani 1 1 d . . .
C117 C 0.4317(4) -0.0249(3) 0.1097(4) 0.061(2) Uani 1 1 d . . .
H117 H 0.4563 -0.0248 0.0885 0.073 Uiso 1 1 calc R . .
C118 C 0.4497(4) -0.0553(3) 0.1612(4) 0.068(2) Uani 1 1 d . . .
C119 C 0.4126(4) -0.0557(3) 0.1912(4) 0.063(2) Uani 1 1 d . . .
H119 H 0.4232 -0.0772 0.2257 0.075 Uiso 1 1 calc R . .
C120 C 0.3604(4) -0.0253(3) 0.1716(4) 0.0590(19) Uani 1 1 d . . .
C121 C 0.3579(4) 0.0365(3) 0.0288(4) 0.069(2) Uani 1 1 d . . .
H12A H 0.3866 0.0301 0.0109 0.083 Uiso 1 1 calc R . .
H12B H 0.3137 0.0273 -0.0042 0.083 Uiso 1 1 calc R . .
C122 C 0.4231(4) 0.1037(3) 0.0837(5) 0.070(2) Uani 1 1 d . . .
H12C H 0.4519 0.0937 0.0672 0.084 Uiso 1 1 calc R . .
H12D H 0.4396 0.0898 0.1271 0.084 Uiso 1 1 calc R . .
C123 C 0.4210(5) 0.1560(4) 0.0866(5) 0.085(3) Uani 1 1 d . . .
C124 C 0.4174(7) 0.1990(5) 0.0869(6) 0.117(4) Uani 1 1 d . . .
H124 H 0.4145 0.2327 0.0871 0.141 Uiso 1 1 calc R . .
C125 C 0.5069(4) -0.0892(4) 0.1839(5) 0.082(3) Uani 1 1 d . . .
H12U H 0.5237 -0.0877 0.1541 0.123 Uiso 1 1 calc R . .
H12V H 0.4929 -0.1219 0.1851 0.123 Uiso 1 1 calc R . .
H12W H 0.5408 -0.0799 0.2270 0.123 Uiso 1 1 calc R . .
C126 C 0.3181(4) -0.0262(3) 0.2022(4) 0.069(2) Uani 1 1 d . . .
H12E H 0.3168 0.0059 0.2186 0.083 Uiso 1 1 calc R . .
H12F H 0.2736 -0.0352 0.1696 0.083 Uiso 1 1 calc R . .
C127 C 0.3013(5) -0.0649(4) 0.2820(6) 0.094(3) Uani 1 1 d U . .
H12G H 0.2916 -0.0329 0.2925 0.113 Uiso 1 1 calc R . .
H12H H 0.3244 -0.0832 0.3225 0.113 Uiso 1 1 calc R . .
C128 C 0.2408(7) -0.0892(5) 0.2385(7) 0.116(4) Uani 1 1 d U . .
C129 C 0.1937(9) -0.1086(7) 0.2013(8) 0.155(7) Uani 1 1 d U . .
H129 H 0.1553 -0.1243 0.1711 0.186 Uiso 1 1 calc R . .
C130 C 0.1551(3) 0.1309(3) -0.0148(4) 0.059(2) Uani 1 1 d . . .
C131 C 0.1659(4) 0.1602(3) -0.0562(4) 0.061(2) Uani 1 1 d . . .
C132 C 0.1134(4) 0.1880(3) -0.0994(4) 0.079(3) Uani 1 1 d . . .
H132 H 0.1176 0.2075 -0.1295 0.095 Uiso 1 1 calc R . .
C133 C 0.0553(4) 0.1878(3) -0.0994(5) 0.082(3) Uani 1 1 d . . .
C134 C 0.0484(4) 0.1600(4) -0.0569(5) 0.082(3) Uani 1 1 d . . .
H134 H 0.0085 0.1605 -0.0573 0.099 Uiso 1 1 calc R . .
C135 C 0.0980(4) 0.1306(3) -0.0125(5) 0.070(2) Uani 1 1 d . . .
C136 C 0.2279(4) 0.1570(3) -0.0555(4) 0.073(2) Uani 1 1 d . . .
H13A H 0.2631 0.1680 -0.0133 0.087 Uiso 1 1 calc R . .
H13B H 0.2365 0.1234 -0.0614 0.087 Uiso 1 1 calc R . .
C137 C 0.2873(5) 0.1812(5) -0.1038(5) 0.097(3) Uani 1 1 d . . .
H13C H 0.2964 0.1472 -0.1073 0.117 Uiso 1 1 calc R . .
H13D H 0.3225 0.1940 -0.0628 0.117 Uiso 1 1 calc R . .
C138 C 0.2821(7) 0.2100(5) -0.1614(6) 0.115(4) Uani 1 1 d . . .
C139 C 0.2788(7) 0.2309(6) -0.2021(7) 0.122(5) Uani 1 1 d . . .
H139 H 0.2760 0.2488 -0.2370 0.146 Uiso 1 1 calc R . .
C140 C -0.0018(5) 0.2191(4) -0.1457(5) 0.099(3) Uani 1 1 d . . .
H14D H -0.0417 0.2061 -0.1499 0.148 Uiso 1 1 calc R . .
H14E H -0.0047 0.2195 -0.1879 0.148 Uiso 1 1 calc R . .
H14F H 0.0047 0.2517 -0.1289 0.148 Uiso 1 1 calc R . .
C141 C 0.0920(5) 0.0979(4) 0.0348(6) 0.093(3) Uani 1 1 d U . .
H14G H 0.0484 0.1011 0.0293 0.111 Uiso 1 1 calc R . .
H14H H 0.0976 0.0644 0.0255 0.111 Uiso 1 1 calc R . .
O24 O 0.1409(4) 0.1096(3) 0.1021(5) 0.119(2) Uani 1 1 d U . .
C142 C 0.1279(7) 0.1508(6) 0.1239(8) 0.143(5) Uani 1 1 d DU . .
H14I H 0.0889 0.1464 0.1277 0.172 Uiso 1 1 calc R . .
H14J H 0.1193 0.1767 0.0926 0.172 Uiso 1 1 calc R . .
C143 C 0.1825(8) 0.1642(6) 0.1869(7) 0.135(5) Uani 1 1 d DU . .
C144 C 0.2320(9) 0.1798(9) 0.2351(9) 0.199(9) Uani 1 1 d DU . .
H144 H 0.2695 0.1916 0.2717 0.239 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.013(6) . ?
Zn1 N1 2.016(5) . ?
Zn1 N7 2.026(6) . ?
Zn1 N3 2.038(6) . ?
Zn1 O25 2.055(6) . ?
C75 C70 1.373(11) . ?
C75 C74 1.389(11) . ?
C75 C81A 1.543(15) . ?
C75 C81B 1.585(15) . ?
C81A O12A 1.414(14) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
O12A C82A 1.415(14) . ?
C82A C83A 1.357(13) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.307(14) . ?
C84A H84A 0.9500 . ?
C81B O12B 1.419(15) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
O12B C82B 1.385(15) . ?
C82B C83B 1.362(13) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B C84B 1.305(14) . ?
C84B H84B 0.9500 . ?
C46 O5B 1.126(14) . ?
C46 O5A 1.148(13) . ?
C46 C41 1.471(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
O5A C47A 1.522(18) . ?
C47A C48A 1.379(17) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.363(18) . ?
C49A H49A 0.9500 . ?
O5B C47B 1.486(18) . ?
C47B C48B 1.369(18) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.353(18) . ?
C49B H49B 0.9500 . ?
O1 C3 1.351(8) . ?
O1 C25 1.403(10) . ?
O2 C32 1.409(14) . ?
O2 C31 1.410(10) . ?
O4 C4 1.364(8) . ?
O4 C40 1.424(10) . ?
O6 C52 1.437(13) . ?
O6 C51 1.457(12) . ?
O7 C9 1.342(8) . ?
O7 C55 1.423(8) . ?
O8 C62 1.423(11) . ?
O8 C61 1.428(10) . ?
O9 C66 1.448(12) . ?
O9 C67 1.456(12) . ?
O10 C10 1.346(8) . ?
O10 C70 1.433(8) . ?
O11 C77 1.455(11) . ?
O11 C76 1.497(10) . ?
O13 C15 1.359(8) . ?
O13 C85 1.438(9) . ?
O14 C92 1.445(12) . ?
O14 C91 1.463(10) . ?
O16 C16 1.357(8) . ?
O16 C100 1.447(8) . ?
O17 C107 1.412(10) . ?
O17 C106 1.464(9) . ?
O18 C111 1.415(10) . ?
O18 C112 1.441(10) . ?
O19 C21 1.375(8) . ?
O19 C115 1.424(8) . ?
O20 C122 1.425(9) . ?
O20 C121 1.468(10) . ?
O21 C126 1.431(10) . ?
O21 C127 1.456(12) . ?
O22 C22 1.351(8) . ?
O22 C130 1.416(8) . ?
O23 C136 1.429(10) . ?
O23 C137 1.437(12) . ?
O25 C145 1.383(13) . ?
O25 H25 0.800(15) . ?
N1 C1 1.375(9) . ?
N1 C6 1.382(8) . ?
N2 C6 1.330(9) . ?
N2 C7 1.346(8) . ?
N3 C12 1.368(8) . ?
N3 C7 1.372(8) . ?
N4 C12 1.327(8) . ?
N4 C13 1.356(8) . ?
N5 C13 1.367(9) . ?
N5 C18 1.372(8) . ?
N6 C19 1.317(9) . ?
N6 C18 1.338(9) . ?
N7 C24 1.367(9) . ?
N7 C19 1.376(8) . ?
N8 C1 1.335(9) . ?
N8 C24 1.346(9) . ?
N9 C3 1.295(9) . ?
N9 C2 1.360(9) . ?
N10 C4 1.285(9) . ?
N10 C5 1.362(8) . ?
N11 C9 1.308(9) . ?
N11 C8 1.351(8) . ?
N12 C10 1.314(8) . ?
N12 C11 1.368(8) . ?
N13 C15 1.290(8) . ?
N13 C14 1.355(9) . ?
N14 C16 1.307(9) . ?
N14 C17 1.336(8) . ?
N15 C21 1.305(9) . ?
N15 C20 1.347(9) . ?
N16 C22 1.290(9) . ?
N16 C23 1.335(9) . ?
C1 C2 1.452(9) . ?
C2 C5 1.407(10) . ?
C3 C4 1.459(11) . ?
C5 C6 1.444(9) . ?
C7 C8 1.460(9) . ?
C8 C11 1.355(9) . ?
C9 C10 1.452(9) . ?
C11 C12 1.466(9) . ?
C13 C14 1.449(9) . ?
C14 C17 1.399(9) . ?
C15 C16 1.451(10) . ?
C17 C18 1.479(9) . ?
C19 C20 1.476(9) . ?
C20 C23 1.412(9) . ?
C21 C22 1.458(9) . ?
C23 C24 1.476(10) . ?
C25 C26 1.373(11) . ?
C25 C30 1.395(13) . ?
C26 C27 1.407(13) . ?
C26 C31 1.504(13) . ?
O26 C147 1.488(10) . ?
O26 H26 0.8399 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C147 H14S 0.9800 . ?
C147 H14T 0.9800 . ?
C147 H14U 0.9800 . ?
O27 C146 1.46(2) . ?
O27 H27A 0.8400 . ?
C27 C28 1.398(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.419(15) . ?
C28 C35 1.495(15) . ?
C146 H14P 0.9800 . ?
C146 H14Q 0.9800 . ?
C146 H14R 0.9800 . ?
C29 C30 1.371(14) . ?
C29 H29 0.9500 . ?
C30 C36 1.518(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.397(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.187(18) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O3 1.394(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O3 C37 1.517(15) . ?
C37 C38 1.45(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.23(2) . ?
C39 H39 0.9500 . ?
C40 C45 1.398(13) . ?
C40 C41 1.418(14) . ?
C41 C42 1.362(13) . ?
C42 C43 1.386(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.344(14) . ?
C43 C50 1.496(13) . ?
C44 C45 1.413(13) . ?
C44 H44 0.9500 . ?
C45 C51 1.501(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.438(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.151(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(11) . ?
C55 C60 1.402(10) . ?
C56 C57 1.405(11) . ?
C56 C61 1.526(10) . ?
C57 C58 1.399(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(12) . ?
C58 C65 1.538(10) . ?
C59 C60 1.388(11) . ?
C59 H59 0.9500 . ?
C60 C66 1.499(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.460(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.224(19) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.405(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.218(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.375(10) . ?
C71 C72 1.382(10) . ?
C71 C76 1.519(11) . ?
C72 C73 1.404(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.367(11) . ?
C73 C80 1.511(10) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.433(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.201(9) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C85 C90 1.372(12) . ?
C85 C86 1.397(10) . ?
C86 C87 1.395(10) . ?
C86 C91 1.489(11) . ?
C87 C88 1.424(11) . ?
C87 H87 0.9500 . ?
C88 C89 1.378(12) . ?
C88 C95 1.530(12) . ?
C89 C90 1.374(12) . ?
C89 H89 0.9500 . ?
C90 C96 1.464(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.426(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.274(17) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 O15 1.430(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O15 C97 1.407(11) . ?
C97 C98 1.431(18) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.15(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.361(11) . ?
C100 C105 1.369(11) . ?
C101 C102 1.408(10) . ?
C101 C106 1.522(12) . ?
C102 C103 1.383(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(12) . ?
C103 C110 1.508(11) . ?
C104 C105 1.382(10) . ?
C104 H104 0.9500 . ?
C105 C111 1.526(12) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.422(13) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.173(14) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.435(13) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.179(14) . ?
C114 H114 0.9500 . ?
C115 C120 1.364(11) . ?
C115 C116 1.402(11) . ?
C116 C117 1.396(11) . ?
C116 C121 1.511(12) . ?
C117 C118 1.382(12) . ?
C117 H117 0.9500 . ?
C118 C119 1.395(13) . ?
C118 C125 1.528(11) . ?
C119 C120 1.388(10) . ?
C119 H119 0.9500 . ?
C120 C126 1.519(12) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.472(13) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.208(15) . ?
C124 H124 0.9500 . ?
C125 H12U 0.9800 . ?
C125 H12V 0.9800 . ?
C125 H12W 0.9800 . ?
C126 H12E 0.9900 . ?
C126 H12F 0.9900 . ?
C127 C128 1.465(17) . ?
C127 H12G 0.9900 . ?
C127 H12H 0.9900 . ?
C128 C129 1.167(19) . ?
C129 H129 0.9500 . ?
C130 C135 1.396(12) . ?
C130 C131 1.408(12) . ?
C131 C132 1.402(11) . ?
C131 C136 1.479(12) . ?
C132 C133 1.391(14) . ?
C132 H132 0.9500 . ?
C133 C134 1.357(15) . ?
C133 C140 1.536(12) . ?
C134 C135 1.404(12) . ?
C134 H134 0.9500 . ?
C135 C141 1.519(14) . ?
C136 H13A 0.9900 . ?
C136 H13B 0.9900 . ?
C137 C138 1.552(16) . ?
C137 H13C 0.9900 . ?
C137 H13D 0.9900 . ?
C138 C139 1.109(16) . ?
C139 H139 0.9500 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 O24 1.484(14) . ?
C141 H14G 0.9900 . ?
C141 H14H 0.9900 . ?
O24 C142 1.368(15) . ?
C142 C143 1.473(9) . ?
C142 H14I 0.9900 . ?
C142 H14J 0.9900 . ?
C143 C144 1.251(10) . ?
C144 H144 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N1 156.5(2) . . ?
N5 Zn1 N7 87.3(2) . . ?
N1 Zn1 N7 87.5(2) . . ?
N5 Zn1 N3 87.8(2) . . ?
N1 Zn1 N3 87.5(2) . . ?
N7 Zn1 N3 155.6(2) . . ?
N5 Zn1 O25 102.6(2) . . ?
N1 Zn1 O25 101.0(2) . . ?
N7 Zn1 O25 102.3(2) . . ?
N3 Zn1 O25 102.2(2) . . ?
C70 C75 C74 116.8(7) . . ?
C70 C75 C81A 118.8(10) . . ?
C74 C75 C81A 122.9(10) . . ?
C70 C75 C81B 120.4(10) . . ?
C74 C75 C81B 121.1(10) . . ?
C81A C75 C81B 24.6(7) . . ?
O12A C81A C75 99.4(9) . . ?
O12A C81A H81A 111.9 . . ?
C75 C81A H81A 111.9 . . ?
O12A C81A H81B 111.9 . . ?
C75 C81A H81B 111.9 . . ?
H81A C81A H81B 109.6 . . ?
C81A O12A C82A 111.8(10) . . ?
C83A C82A O12A 116.0(12) . . ?
C83A C82A H82A 108.3 . . ?
O12A C82A H82A 108.3 . . ?
C83A C82A H82B 108.3 . . ?
O12A C82A H82B 108.3 . . ?
H82A C82A H82B 107.4 . . ?
C84A C83A C82A 176.2(18) . . ?
C83A C84A H84A 180.0 . . ?
O12B C81B C75 99.1(10) . . ?
O12B C81B H81C 112.0 . . ?
C75 C81B H81C 112.0 . . ?
O12B C81B H81D 112.0 . . ?
C75 C81B H81D 112.0 . . ?
H81C C81B H81D 109.6 . . ?
C82B O12B C81B 115.0(12) . . ?
C83B C82B O12B 116.9(13) . . ?
C83B C82B H82C 108.1 . . ?
O12B C82B H82C 108.1 . . ?
C83B C82B H82D 108.1 . . ?
O12B C82B H82D 108.1 . . ?
H82C C82B H82D 107.3 . . ?
C84B C83B C82B 174(2) . . ?
C83B C84B H84B 180.0 . . ?
O5B C46 O5A 84.2(13) . . ?
O5B C46 C41 131.8(13) . . ?
O5A C46 C41 114.0(12) . . ?
O5B C46 H46A 106.0 . . ?
O5A C46 H46A 108.8 . . ?
C41 C46 H46A 108.8 . . ?
O5B C46 H46B 27.2 . . ?
O5A C46 H46B 108.8 . . ?
C41 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
O5B C46 H46C 104.3 . . ?
O5A C46 H46C 21.4 . . ?
C41 C46 H46C 104.3 . . ?
H46A C46 H46C 95.7 . . ?
H46B C46 H46C 129.9 . . ?
O5B C46 H46D 104.3 . . ?
O5A C46 H46D 118.6 . . ?
C41 C46 H46D 104.3 . . ?
H46A C46 H46D 9.9 . . ?
H46B C46 H46D 101.5 . . ?
H46C C46 H46D 105.6 . . ?
C46 O5A C47A 116.3(14) . . ?
C48A C47A O5A 109.3(14) . . ?
C48A C47A H47A 109.8 . . ?
O5A C47A H47A 109.8 . . ?
C48A C47A H47B 109.8 . . ?
O5A C47A H47B 109.8 . . ?
H47A C47A H47B 108.3 . . ?
C49A C48A C47A 160(2) . . ?
C48A C49A H49A 180.0 . . ?
C46 O5B C47B 123.5(14) . . ?
C48B C47B O5B 113.1(15) . . ?
C48B C47B H47C 109.0 . . ?
O5B C47B H47C 109.0 . . ?
C48B C47B H47D 109.0 . . ?
O5B C47B H47D 109.0 . . ?
H47C C47B H47D 107.8 . . ?
C49B C48B C47B 170(4) . . ?
C48B C49B H49B 180.0 . . ?
C3 O1 C25 115.8(6) . . ?
C32 O2 C31 114.9(8) . . ?
C4 O4 C40 117.9(6) . . ?
C52 O6 C51 114.9(8) . . ?
C9 O7 C55 115.8(5) . . ?
C62 O8 C61 113.9(7) . . ?
C66 O9 C67 112.3(10) . . ?
C10 O10 C70 117.2(5) . . ?
C77 O11 C76 112.6(6) . . ?
C15 O13 C85 114.4(5) . . ?
C92 O14 C91 112.9(7) . . ?
C16 O16 C100 117.9(5) . . ?
C107 O17 C106 112.8(6) . . ?
C111 O18 C112 112.1(6) . . ?
C21 O19 C115 115.3(5) . . ?
C122 O20 C121 110.9(6) . . ?
C126 O21 C127 112.6(7) . . ?
C22 O22 C130 117.4(5) . . ?
C136 O23 C137 109.2(7) . . ?
C145 O25 Zn1 122.5(8) . . ?
C145 O25 H25 118.9(17) . . ?
Zn1 O25 H25 114.9(13) . . ?
C1 N1 C6 108.1(5) . . ?
C1 N1 Zn1 126.3(4) . . ?
C6 N1 Zn1 125.2(4) . . ?
C6 N2 C7 123.4(6) . . ?
C12 N3 C7 108.7(5) . . ?
C12 N3 Zn1 125.7(4) . . ?
C7 N3 Zn1 125.4(4) . . ?
C12 N4 C13 123.2(6) . . ?
C13 N5 C18 108.8(5) . . ?
C13 N5 Zn1 125.5(4) . . ?
C18 N5 Zn1 124.8(4) . . ?
C19 N6 C18 122.1(6) . . ?
C24 N7 C19 109.1(5) . . ?
C24 N7 Zn1 125.6(4) . . ?
C19 N7 Zn1 124.7(4) . . ?
C1 N8 C24 123.4(6) . . ?
C3 N9 C2 113.5(6) . . ?
C4 N10 C5 114.5(6) . . ?
C9 N11 C8 113.5(5) . . ?
C10 N12 C11 112.6(5) . . ?
C15 N13 C14 114.5(6) . . ?
C16 N14 C17 113.9(6) . . ?
C21 N15 C20 113.5(6) . . ?
C22 N16 C23 114.4(6) . . ?
N8 C1 N1 127.3(6) . . ?
N8 C1 C2 123.1(7) . . ?
N1 C1 C2 109.6(6) . . ?
N9 C2 C5 123.6(6) . . ?
N9 C2 C1 130.2(7) . . ?
C5 C2 C1 106.1(6) . . ?
N9 C3 O1 121.7(7) . . ?
N9 C3 C4 123.2(6) . . ?
O1 C3 C4 115.1(6) . . ?
N10 C4 O4 121.6(7) . . ?
N10 C4 C3 123.4(6) . . ?
O4 C4 C3 114.9(6) . . ?
N10 C5 C2 121.7(6) . . ?
N10 C5 C6 131.1(6) . . ?
C2 C5 C6 107.1(6) . . ?
N2 C6 N1 127.9(6) . . ?
N2 C6 C5 122.7(6) . . ?
N1 C6 C5 109.2(6) . . ?
N2 C7 N3 127.5(6) . . ?
N2 C7 C8 123.7(6) . . ?
N3 C7 C8 108.8(6) . . ?
N11 C8 C11 124.2(6) . . ?
N11 C8 C7 129.0(6) . . ?
C11 C8 C7 106.8(6) . . ?
N11 C9 O7 121.2(6) . . ?
N11 C9 C10 122.7(6) . . ?
O7 C9 C10 116.1(6) . . ?
N12 C10 O10 122.3(5) . . ?
N12 C10 C9 123.1(6) . . ?
O10 C10 C9 114.6(6) . . ?
C8 C11 N12 123.9(6) . . ?
C8 C11 C12 107.9(6) . . ?
N12 C11 C12 128.2(6) . . ?
N4 C12 N3 127.7(6) . . ?
N4 C12 C11 124.3(6) . . ?
N3 C12 C11 107.9(5) . . ?
N4 C13 N5 127.8(6) . . ?
N4 C13 C14 122.6(6) . . ?
N5 C13 C14 109.6(6) . . ?
N13 C14 C17 121.7(6) . . ?
N13 C14 C13 131.3(6) . . ?
C17 C14 C13 107.0(6) . . ?
N13 C15 O13 121.2(6) . . ?
N13 C15 C16 123.3(6) . . ?
O13 C15 C16 115.6(6) . . ?
N14 C16 O16 121.8(6) . . ?
N14 C16 C15 122.4(6) . . ?
O16 C16 C15 115.7(6) . . ?
N14 C17 C14 124.1(6) . . ?
N14 C17 C18 130.0(6) . . ?
C14 C17 C18 105.9(6) . . ?
N6 C18 N5 128.2(6) . . ?
N6 C18 C17 122.7(6) . . ?
N5 C18 C17 108.6(6) . . ?
N6 C19 N7 129.1(6) . . ?
N6 C19 C20 122.1(6) . . ?
N7 C19 C20 108.8(6) . . ?
N15 C20 C23 122.3(6) . . ?
N15 C20 C19 130.9(6) . . ?
C23 C20 C19 106.7(6) . . ?
N15 C21 O19 120.7(6) . . ?
N15 C21 C22 123.6(6) . . ?
O19 C21 C22 115.7(6) . . ?
N16 C22 O22 122.7(6) . . ?
N16 C22 C21 122.4(6) . . ?
O22 C22 C21 115.0(6) . . ?
N16 C23 C20 123.7(6) . . ?
N16 C23 C24 130.7(6) . . ?
C20 C23 C24 105.7(6) . . ?
N8 C24 N7 127.5(6) . . ?
N8 C24 C23 122.6(6) . . ?
N7 C24 C23 109.7(5) . . ?
C26 C25 C30 123.0(9) . . ?
C26 C25 O1 120.6(7) . . ?
C30 C25 O1 116.4(8) . . ?
C25 C26 C27 117.8(9) . . ?
C25 C26 C31 119.0(7) . . ?
C27 C26 C31 123.1(8) . . ?
C147 O26 H26 109.5 . . ?
O25 C145 H14A 109.4 . . ?
O25 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
O25 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
O26 C147 H14S 109.5 . . ?
O26 C147 H14T 109.5 . . ?
H14S C147 H14T 109.5 . . ?
O26 C147 H14U 109.5 . . ?
H14S C147 H14U 109.5 . . ?
H14T C147 H14U 109.5 . . ?
C146 O27 H27A 109.5 . . ?
C28 C27 C26 121.0(10) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.6(9) . . ?
C27 C28 C35 118.6(12) . . ?
C29 C28 C35 122.8(11) . . ?
O27 C146 H14P 109.5 . . ?
O27 C146 H14Q 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
O27 C146 H14R 109.5 . . ?
H14P C146 H14R 109.5 . . ?
H14Q C146 H14R 109.5 . . ?
C30 C29 C28 120.8(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 118.7(10) . . ?
C29 C30 C36 123.1(10) . . ?
C25 C30 C36 118.1(9) . . ?
O2 C31 C26 111.5(8) . . ?
O2 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
O2 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
O2 C32 C33 114.4(11) . . ?
O2 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
O2 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 173.6(16) . . ?
C33 C34 H34 180.0 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C30 114.1(10) . . ?
O3 C36 H36A 108.7 . . ?
C30 C36 H36A 108.7 . . ?
O3 C36 H36B 108.7 . . ?
C30 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 O3 C37 109.9(10) . . ?
C38 C37 O3 110.4(13) . . ?
C38 C37 H37A 109.6 . . ?
O3 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
O3 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 176.4(19) . . ?
C38 C39 H39 180.0 . . ?
C45 C40 C41 122.7(8) . . ?
C45 C40 O4 118.0(10) . . ?
C41 C40 O4 119.0(8) . . ?
C42 C41 C40 117.2(8) . . ?
C42 C41 C46 126.9(11) . . ?
C40 C41 C46 115.9(10) . . ?
C41 C42 C43 123.6(10) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C44 C43 C42 116.5(9) . . ?
C44 C43 C50 121.3(9) . . ?
C42 C43 C50 122.2(10) . . ?
C43 C44 C45 126.0(9) . . ?
C43 C44 H44 117.0 . . ?
C45 C44 H44 117.0 . . ?
C40 C45 C44 113.9(9) . . ?
C40 C45 C51 123.1(9) . . ?
C44 C45 C51 123.0(8) . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 C45 111.8(9) . . ?
O6 C51 H51A 109.3 . . ?
C45 C51 H51A 109.3 . . ?
O6 C51 H51B 109.3 . . ?
C45 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
O6 C52 C53 112.5(11) . . ?
O6 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
O6 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 173.6(15) . . ?
C53 C54 H54 180.0 . . ?
C56 C55 C60 123.6(7) . . ?
C56 C55 O7 116.5(6) . . ?
C60 C55 O7 119.7(6) . . ?
C55 C56 C57 117.7(7) . . ?
C55 C56 C61 122.2(7) . . ?
C57 C56 C61 120.1(7) . . ?
C58 C57 C56 120.7(8) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 118.8(7) . . ?
C59 C58 C65 120.3(7) . . ?
C57 C58 C65 120.9(8) . . ?
C58 C59 C60 122.7(7) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C55 116.4(7) . . ?
C59 C60 C66 122.0(7) . . ?
C55 C60 C66 121.6(7) . . ?
O8 C61 C56 114.1(6) . . ?
O8 C61 H61A 108.7 . . ?
C56 C61 H61A 108.7 . . ?
O8 C61 H61B 108.7 . . ?
C56 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
O8 C62 C63 118.4(9) . . ?
O8 C62 H62A 107.7 . . ?
C63 C62 H62A 107.7 . . ?
O8 C62 H62B 107.7 . . ?
C63 C62 H62B 107.7 . . ?
H62A C62 H62B 107.1 . . ?
C64 C63 C62 177.8(14) . . ?
C63 C64 H64 180.0 . . ?
C58 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C58 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 C60 109.9(7) . . ?
O9 C66 H66A 109.7 . . ?
C60 C66 H66A 109.7 . . ?
O9 C66 H66B 109.7 . . ?
C60 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 O9 114.7(8) . . ?
C68 C67 H67A 108.6 . . ?
O9 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
O9 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C69 C68 C67 177.4(14) . . ?
C68 C69 H69 180.0 . . ?
C75 C70 C71 123.9(7) . . ?
C75 C70 O10 116.1(6) . . ?
C71 C70 O10 119.6(7) . . ?
C70 C71 C72 117.1(7) . . ?
C70 C71 C76 122.1(7) . . ?
C72 C71 C76 120.9(7) . . ?
C71 C72 C73 121.7(7) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C74 C73 C72 117.8(7) . . ?
C74 C73 C80 121.6(8) . . ?
C72 C73 C80 120.6(7) . . ?
C73 C74 C75 122.7(8) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
O11 C76 C71 108.7(6) . . ?
O11 C76 H76A 110.0 . . ?
C71 C76 H76A 110.0 . . ?
O11 C76 H76B 110.0 . . ?
C71 C76 H76B 110.0 . . ?
H76A C76 H76B 108.3 . . ?
C78 C77 O11 112.5(8) . . ?
C78 C77 H77A 109.1 . . ?
O11 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
O11 C77 H77B 109.1 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C77 163.6(11) . . ?
C78 C79 H79 180.0 . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C90 C85 C86 124.6(7) . . ?
C90 C85 O13 115.9(7) . . ?
C86 C85 O13 119.3(7) . . ?
C85 C86 C87 116.7(7) . . ?
C85 C86 C91 123.2(7) . . ?
C87 C86 C91 120.1(7) . . ?
C86 C87 C88 121.3(7) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C89 C88 C87 116.7(7) . . ?
C89 C88 C95 123.5(8) . . ?
C87 C88 C95 119.8(8) . . ?
C90 C89 C88 124.7(8) . . ?
C90 C89 H89 117.6 . . ?
C88 C89 H89 117.6 . . ?
C85 C90 C89 116.0(7) . . ?
C85 C90 C96 122.3(8) . . ?
C89 C90 C96 121.7(9) . . ?
O14 C91 C86 112.8(6) . . ?
O14 C91 H91A 109.0 . . ?
C86 C91 H91A 109.0 . . ?
O14 C91 H91B 109.0 . . ?
C86 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C93 C92 O14 114.6(9) . . ?
C93 C92 H92A 108.6 . . ?
O14 C92 H92A 108.6 . . ?
C93 C92 H92B 108.6 . . ?
O14 C92 H92B 108.6 . . ?
H92A C92 H92B 107.6 . . ?
C94 C93 C92 173.0(16) . . ?
C93 C94 H94 180.0 . . ?
C88 C95 H95A 109.5 . . ?
C88 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C88 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O15 C96 C90 114.2(7) . . ?
O15 C96 H96A 108.7 . . ?
C90 C96 H96A 108.7 . . ?
O15 C96 H96B 108.7 . . ?
C90 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C97 O15 C96 111.9(7) . . ?
O15 C97 C98 109.3(11) . . ?
O15 C97 H97A 109.8 . . ?
C98 C97 H97A 109.8 . . ?
O15 C97 H97B 109.8 . . ?
C98 C97 H97B 109.8 . . ?
H97A C97 H97B 108.3 . . ?
C99 C98 C97 178(2) . . ?
C98 C99 H99 180.0 . . ?
C101 C100 C105 123.6(7) . . ?
C101 C100 O16 116.3(7) . . ?
C105 C100 O16 119.8(7) . . ?
C100 C101 C102 117.6(7) . . ?
C100 C101 C106 121.2(7) . . ?
C102 C101 C106 121.2(7) . . ?
C103 C102 C101 121.5(8) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 117.3(7) . . ?
C102 C103 C110 121.0(8) . . ?
C104 C103 C110 121.7(8) . . ?
C105 C104 C103 122.5(8) . . ?
C105 C104 H104 118.7 . . ?
C103 C104 H104 118.7 . . ?
C100 C105 C104 117.4(8) . . ?
C100 C105 C111 124.9(7) . . ?
C104 C105 C111 117.7(7) . . ?
O17 C106 C101 109.2(6) . . ?
O17 C106 H10A 109.8 . . ?
C101 C106 H10A 109.8 . . ?
O17 C106 H10B 109.8 . . ?
C101 C106 H10B 109.8 . . ?
H10A C106 H10B 108.3 . . ?
O17 C107 C108 113.7(8) . . ?
O17 C107 H10C 108.8 . . ?
C108 C107 H10C 108.8 . . ?
O17 C107 H10D 108.8 . . ?
C108 C107 H10D 108.8 . . ?
H10C C107 H10D 107.7 . . ?
C109 C108 C107 175.5(12) . . ?
C108 C109 H109 180.0 . . ?
C103 C110 H11A 109.5 . . ?
C103 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C103 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O18 C111 C105 113.6(7) . . ?
O18 C111 H11D 108.8 . . ?
C105 C111 H11D 108.8 . . ?
O18 C111 H11E 108.8 . . ?
C105 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C113 C112 O18 113.0(8) . . ?
C113 C112 H11F 109.0 . . ?
O18 C112 H11F 109.0 . . ?
C113 C112 H11G 109.0 . . ?
O18 C112 H11G 109.0 . . ?
H11F C112 H11G 107.8 . . ?
C114 C113 C112 176.0(11) . . ?
C113 C114 H114 180.0 . . ?
C120 C115 C116 122.7(7) . . ?
C120 C115 O19 119.8(7) . . ?
C116 C115 O19 117.4(7) . . ?
C117 C116 C115 116.5(8) . . ?
C117 C116 C121 121.5(8) . . ?
C115 C116 C121 121.9(7) . . ?
C118 C117 C116 122.6(8) . . ?
C118 C117 H117 118.7 . . ?
C116 C117 H117 118.7 . . ?
C117 C118 C119 118.1(7) . . ?
C117 C118 C125 121.9(9) . . ?
C119 C118 C125 120.0(8) . . ?
C120 C119 C118 121.1(8) . . ?
C120 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C115 C120 C119 118.9(8) . . ?
C115 C120 C126 119.0(7) . . ?
C119 C120 C126 122.0(8) . . ?
O20 C121 C116 113.6(7) . . ?
O20 C121 H12A 108.8 . . ?
C116 C121 H12A 108.8 . . ?
O20 C121 H12B 108.8 . . ?
C116 C121 H12B 108.8 . . ?
H12A C121 H12B 107.7 . . ?
O20 C122 C123 107.3(7) . . ?
O20 C122 H12C 110.3 . . ?
C123 C122 H12C 110.3 . . ?
O20 C122 H12D 110.3 . . ?
C123 C122 H12D 110.3 . . ?
H12C C122 H12D 108.5 . . ?
C124 C123 C122 177.7(12) . . ?
C123 C124 H124 180.0 . . ?
C118 C125 H12U 109.5 . . ?
C118 C125 H12V 109.5 . . ?
H12U C125 H12V 109.5 . . ?
C118 C125 H12W 109.5 . . ?
H12U C125 H12W 109.5 . . ?
H12V C125 H12W 109.5 . . ?
O21 C126 C120 110.2(7) . . ?
O21 C126 H12E 109.6 . . ?
C120 C126 H12E 109.6 . . ?
O21 C126 H12F 109.6 . . ?
C120 C126 H12F 109.6 . . ?
H12E C126 H12F 108.1 . . ?
O21 C127 C128 112.2(10) . . ?
O21 C127 H12G 109.2 . . ?
C128 C127 H12G 109.2 . . ?
O21 C127 H12H 109.2 . . ?
C128 C127 H12H 109.2 . . ?
H12G C127 H12H 107.9 . . ?
C129 C128 C127 176.1(15) . . ?
C128 C129 H129 180.0 . . ?
C135 C130 C131 124.0(7) . . ?
C135 C130 O22 117.1(7) . . ?
C131 C130 O22 118.8(7) . . ?
C132 C131 C130 115.8(8) . . ?
C132 C131 C136 124.5(8) . . ?
C130 C131 C136 119.5(7) . . ?
C133 C132 C131 121.7(9) . . ?
C133 C132 H132 119.1 . . ?
C131 C132 H132 119.1 . . ?
C134 C133 C132 119.9(8) . . ?
C134 C133 C140 118.3(10) . . ?
C132 C133 C140 121.8(10) . . ?
C133 C134 C135 122.3(9) . . ?
C133 C134 H134 118.8 . . ?
C135 C134 H134 118.8 . . ?
C130 C135 C134 116.2(9) . . ?
C130 C135 C141 119.5(8) . . ?
C134 C135 C141 124.3(9) . . ?
O23 C136 C131 110.8(7) . . ?
O23 C136 H13A 109.5 . . ?
C131 C136 H13A 109.5 . . ?
O23 C136 H13B 109.5 . . ?
C131 C136 H13B 109.5 . . ?
H13A C136 H13B 108.1 . . ?
O23 C137 C138 107.4(9) . . ?
O23 C137 H13C 110.2 . . ?
C138 C137 H13C 110.2 . . ?
O23 C137 H13D 110.2 . . ?
C138 C137 H13D 110.2 . . ?
H13C C137 H13D 108.5 . . ?
C139 C138 C137 179.2(19) . . ?
C138 C139 H139 180.0 . . ?
C133 C140 H14D 109.5 . . ?
C133 C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C133 C140 H14F 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
O24 C141 C135 111.2(8) . . ?
O24 C141 H14G 109.4 . . ?
C135 C141 H14G 109.4 . . ?
O24 C141 H14H 109.4 . . ?
C135 C141 H14H 109.4 . . ?
H14G C141 H14H 108.0 . . ?
C142 O24 C141 113.4(10) . . ?
O24 C142 C143 110.8(12) . . ?
O24 C142 H14I 109.5 . . ?
C143 C142 H14I 109.5 . . ?
O24 C142 H14J 109.5 . . ?
C143 C142 H14J 109.5 . . ?
H14I C142 H14J 108.1 . . ?
C144 C143 C142 170(2) . . ?
C143 C144 H144 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C70 C75 C81A O12A 75.0(14) . . . . ?
C74 C75 C81A O12A -119.7(12) . . . . ?
C81B C75 C81A O12A -26(2) . . . . ?
C75 C81A O12A C82A -160.7(11) . . . . ?
C81A O12A C82A C83A -69.8(17) . . . . ?
O12A C82A C83A C84A -11(31) . . . . ?
C70 C75 C81B O12B -91.2(14) . . . . ?
C74 C75 C81B O12B 104.0(13) . . . . ?
C81A C75 C81B O12B 2(2) . . . . ?
C75 C81B O12B C82B 151.3(12) . . . . ?
C81B O12B C82B C83B 71(2) . . . . ?
O12B C82B C83B C84B -108(19) . . . . ?
O5B C46 O5A C47A -32.0(18) . . . . ?
C41 C46 O5A C47A -165.5(12) . . . . ?
C46 O5A C47A C48A -62(2) . . . . ?
O5A C47A C48A C49A 85(7) . . . . ?
O5A C46 O5B C47B 50(2) . . . . ?
C41 C46 O5B C47B 166.9(17) . . . . ?
C46 O5B C47B C48B 50(3) . . . . ?
O5B C47B C48B C49B -97(16) . . . . ?
N5 Zn1 O25 C145 103.8(11) . . . . ?
N1 Zn1 O25 C145 -76.4(11) . . . . ?
N7 Zn1 O25 C145 -166.2(11) . . . . ?
N3 Zn1 O25 C145 13.4(11) . . . . ?
N5 Zn1 N1 C1 91.1(8) . . . . ?
N7 Zn1 N1 C1 13.7(6) . . . . ?
N3 Zn1 N1 C1 169.8(6) . . . . ?
O25 Zn1 N1 C1 -88.3(6) . . . . ?
N5 Zn1 N1 C6 -97.1(7) . . . . ?
N7 Zn1 N1 C6 -174.5(6) . . . . ?
N3 Zn1 N1 C6 -18.5(6) . . . . ?
O25 Zn1 N1 C6 83.4(6) . . . . ?
N5 Zn1 N3 C12 -13.6(6) . . . . ?
N1 Zn1 N3 C12 -170.6(6) . . . . ?
N7 Zn1 N3 C12 -92.2(8) . . . . ?
O25 Zn1 N3 C12 88.7(6) . . . . ?
N5 Zn1 N3 C7 173.3(6) . . . . ?
N1 Zn1 N3 C7 16.4(6) . . . . ?
N7 Zn1 N3 C7 94.7(7) . . . . ?
O25 Zn1 N3 C7 -84.3(6) . . . . ?
N1 Zn1 N5 C13 94.2(8) . . . . ?
N7 Zn1 N5 C13 171.7(6) . . . . ?
N3 Zn1 N5 C13 15.6(6) . . . . ?
O25 Zn1 N5 C13 -86.3(6) . . . . ?
N1 Zn1 N5 C18 -97.6(7) . . . . ?
N7 Zn1 N5 C18 -20.1(5) . . . . ?
N3 Zn1 N5 C18 -176.2(5) . . . . ?
O25 Zn1 N5 C18 81.9(5) . . . . ?
N5 Zn1 N7 C24 -173.5(6) . . . . ?
N1 Zn1 N7 C24 -16.5(6) . . . . ?
N3 Zn1 N7 C24 -94.9(8) . . . . ?
O25 Zn1 N7 C24 84.2(6) . . . . ?
N5 Zn1 N7 C19 16.1(6) . . . . ?
N1 Zn1 N7 C19 173.2(6) . . . . ?
N3 Zn1 N7 C19 94.8(7) . . . . ?
O25 Zn1 N7 C19 -86.1(6) . . . . ?
C24 N8 C1 N1 -4.0(12) . . . . ?
C24 N8 C1 C2 176.7(7) . . . . ?
C6 N1 C1 N8 -179.6(7) . . . . ?
Zn1 N1 C1 N8 -6.7(11) . . . . ?
C6 N1 C1 C2 -0.3(8) . . . . ?
Zn1 N1 C1 C2 172.7(5) . . . . ?
C3 N9 C2 C5 -1.7(11) . . . . ?
C3 N9 C2 C1 -176.6(8) . . . . ?
N8 C1 C2 N9 -5.7(13) . . . . ?
N1 C1 C2 N9 174.9(7) . . . . ?
N8 C1 C2 C5 178.7(7) . . . . ?
N1 C1 C2 C5 -0.7(9) . . . . ?
C2 N9 C3 O1 178.5(7) . . . . ?
C2 N9 C3 C4 -0.7(11) . . . . ?
C25 O1 C3 N9 -29.3(10) . . . . ?
C25 O1 C3 C4 150.0(7) . . . . ?
C5 N10 C4 O4 -178.9(7) . . . . ?
C5 N10 C4 C3 -3.4(12) . . . . ?
C40 O4 C4 N10 -13.1(13) . . . . ?
C40 O4 C4 C3 171.1(8) . . . . ?
N9 C3 C4 N10 3.6(13) . . . . ?
O1 C3 C4 N10 -175.7(8) . . . . ?
N9 C3 C4 O4 179.3(7) . . . . ?
O1 C3 C4 O4 0.1(11) . . . . ?
C4 N10 C5 C2 1.0(11) . . . . ?
C4 N10 C5 C6 176.4(8) . . . . ?
N9 C2 C5 N10 1.7(12) . . . . ?
C1 C2 C5 N10 177.6(7) . . . . ?
N9 C2 C5 C6 -174.6(7) . . . . ?
C1 C2 C5 C6 1.3(8) . . . . ?
C7 N2 C6 N1 0.3(12) . . . . ?
C7 N2 C6 C5 -172.6(7) . . . . ?
C1 N1 C6 N2 -172.6(8) . . . . ?
Zn1 N1 C6 N2 14.4(11) . . . . ?
C1 N1 C6 C5 1.1(8) . . . . ?
Zn1 N1 C6 C5 -172.0(5) . . . . ?
N10 C5 C6 N2 -3.3(13) . . . . ?
C2 C5 C6 N2 172.6(7) . . . . ?
N10 C5 C6 N1 -177.4(7) . . . . ?
C2 C5 C6 N1 -1.5(8) . . . . ?
C6 N2 C7 N3 -2.9(11) . . . . ?
C6 N2 C7 C8 173.1(7) . . . . ?
C12 N3 C7 N2 176.6(7) . . . . ?
Zn1 N3 C7 N2 -9.4(10) . . . . ?
C12 N3 C7 C8 0.0(8) . . . . ?
Zn1 N3 C7 C8 174.1(5) . . . . ?
C9 N11 C8 C11 1.0(10) . . . . ?
C9 N11 C8 C7 -177.3(7) . . . . ?
N2 C7 C8 N11 1.8(12) . . . . ?
N3 C7 C8 N11 178.5(6) . . . . ?
N2 C7 C8 C11 -176.7(7) . . . . ?
N3 C7 C8 C11 -0.1(8) . . . . ?
C8 N11 C9 O7 178.6(6) . . . . ?
C8 N11 C9 C10 -1.7(10) . . . . ?
C55 O7 C9 N11 -30.1(9) . . . . ?
C55 O7 C9 C10 150.2(6) . . . . ?
C11 N12 C10 O10 -177.4(6) . . . . ?
C11 N12 C10 C9 0.3(9) . . . . ?
C70 O10 C10 N12 -14.8(9) . . . . ?
C70 O10 C10 C9 167.3(6) . . . . ?
N11 C9 C10 N12 1.2(11) . . . . ?
O7 C9 C10 N12 -179.2(6) . . . . ?
N11 C9 C10 O10 179.0(6) . . . . ?
O7 C9 C10 O10 -1.3(9) . . . . ?
N11 C8 C11 N12 0.4(11) . . . . ?
C7 C8 C11 N12 179.0(6) . . . . ?
N11 C8 C11 C12 -178.6(6) . . . . ?
C7 C8 C11 C12 0.1(8) . . . . ?
C10 N12 C11 C8 -1.0(10) . . . . ?
C10 N12 C11 C12 177.7(7) . . . . ?
C13 N4 C12 N3 4.3(11) . . . . ?
C13 N4 C12 C11 -174.8(6) . . . . ?
C7 N3 C12 N4 -179.2(7) . . . . ?
Zn1 N3 C12 N4 6.8(11) . . . . ?
C7 N3 C12 C11 0.0(8) . . . . ?
Zn1 N3 C12 C11 -174.0(4) . . . . ?
C8 C11 C12 N4 179.1(7) . . . . ?
N12 C11 C12 N4 0.2(12) . . . . ?
C8 C11 C12 N3 -0.1(8) . . . . ?
N12 C11 C12 N3 -179.0(7) . . . . ?
C12 N4 C13 N5 -1.8(11) . . . . ?
C12 N4 C13 C14 176.8(7) . . . . ?
C18 N5 C13 N4 178.7(7) . . . . ?
Zn1 N5 C13 N4 -11.6(11) . . . . ?
C18 N5 C13 C14 -0.1(8) . . . . ?
Zn1 N5 C13 C14 169.7(5) . . . . ?
C15 N13 C14 C17 -1.8(11) . . . . ?
C15 N13 C14 C13 -178.0(8) . . . . ?
N4 C13 C14 N13 -2.3(13) . . . . ?
N5 C13 C14 N13 176.6(8) . . . . ?
N4 C13 C14 C17 -178.9(7) . . . . ?
N5 C13 C14 C17 -0.1(8) . . . . ?
C14 N13 C15 O13 176.5(7) . . . . ?
C14 N13 C15 C16 -2.1(11) . . . . ?
C85 O13 C15 N13 -29.7(10) . . . . ?
C85 O13 C15 C16 149.0(7) . . . . ?
C17 N14 C16 O16 -177.4(7) . . . . ?
C17 N14 C16 C15 -2.3(11) . . . . ?
C100 O16 C16 N14 -6.3(11) . . . . ?
C100 O16 C16 C15 178.3(7) . . . . ?
N13 C15 C16 N14 4.5(13) . . . . ?
O13 C15 C16 N14 -174.2(7) . . . . ?
N13 C15 C16 O16 179.9(7) . . . . ?
O13 C15 C16 O16 1.2(11) . . . . ?
C16 N14 C17 C14 -1.7(10) . . . . ?
C16 N14 C17 C18 179.4(7) . . . . ?
N13 C14 C17 N14 4.0(12) . . . . ?
C13 C14 C17 N14 -179.0(6) . . . . ?
N13 C14 C17 C18 -176.8(7) . . . . ?
C13 C14 C17 C18 0.2(8) . . . . ?
C19 N6 C18 N5 -3.2(11) . . . . ?
C19 N6 C18 C17 -174.4(7) . . . . ?
C13 N5 C18 N6 -172.0(7) . . . . ?
Zn1 N5 C18 N6 18.1(10) . . . . ?
C13 N5 C18 C17 0.2(8) . . . . ?
Zn1 N5 C18 C17 -169.7(5) . . . . ?
N14 C17 C18 N6 -8.4(12) . . . . ?
C14 C17 C18 N6 172.5(7) . . . . ?
N14 C17 C18 N5 178.8(7) . . . . ?
C14 C17 C18 N5 -0.2(8) . . . . ?
C18 N6 C19 N7 -1.7(12) . . . . ?
C18 N6 C19 C20 175.6(7) . . . . ?
C24 N7 C19 N6 179.4(7) . . . . ?
Zn1 N7 C19 N6 -9.0(11) . . . . ?
C24 N7 C19 C20 1.7(8) . . . . ?
Zn1 N7 C19 C20 173.4(5) . . . . ?
C21 N15 C20 C23 -1.9(10) . . . . ?
C21 N15 C20 C19 -178.4(8) . . . . ?
N6 C19 C20 N15 -3.3(13) . . . . ?
N7 C19 C20 N15 174.5(7) . . . . ?
N6 C19 C20 C23 179.8(7) . . . . ?
N7 C19 C20 C23 -2.4(8) . . . . ?
C20 N15 C21 O19 178.6(6) . . . . ?
C20 N15 C21 C22 -1.5(11) . . . . ?
C115 O19 C21 N15 -26.1(10) . . . . ?
C115 O19 C21 C22 154.0(7) . . . . ?
C23 N16 C22 O22 178.8(7) . . . . ?
C23 N16 C22 C21 -2.5(10) . . . . ?
C130 O22 C22 N16 -4.2(10) . . . . ?
C130 O22 C22 C21 177.0(7) . . . . ?
N15 C21 C22 N16 4.1(12) . . . . ?
O19 C21 C22 N16 -176.0(7) . . . . ?
N15 C21 C22 O22 -177.1(7) . . . . ?
O19 C21 C22 O22 2.8(9) . . . . ?
C22 N16 C23 C20 -1.0(11) . . . . ?
C22 N16 C23 C24 177.4(8) . . . . ?
N15 C20 C23 N16 3.5(12) . . . . ?
C19 C20 C23 N16 -179.3(7) . . . . ?
N15 C20 C23 C24 -175.2(7) . . . . ?
C19 C20 C23 C24 2.0(8) . . . . ?
C1 N8 C24 N7 0.5(12) . . . . ?
C1 N8 C24 C23 -173.8(7) . . . . ?
C19 N7 C24 N8 -175.3(7) . . . . ?
Zn1 N7 C24 N8 13.1(11) . . . . ?
C19 N7 C24 C23 -0.5(8) . . . . ?
Zn1 N7 C24 C23 -172.0(5) . . . . ?
N16 C23 C24 N8 -4.5(13) . . . . ?
C20 C23 C24 N8 174.1(7) . . . . ?
N16 C23 C24 N7 -179.6(8) . . . . ?
C20 C23 C24 N7 -1.0(9) . . . . ?
C3 O1 C25 C26 97.9(8) . . . . ?
C3 O1 C25 C30 -83.4(8) . . . . ?
C30 C25 C26 C27 -4.0(11) . . . . ?
O1 C25 C26 C27 174.6(6) . . . . ?
C30 C25 C26 C31 179.9(7) . . . . ?
O1 C25 C26 C31 -1.5(10) . . . . ?
C25 C26 C27 C28 2.5(12) . . . . ?
C31 C26 C27 C28 178.5(8) . . . . ?
C26 C27 C28 C29 -0.5(13) . . . . ?
C26 C27 C28 C35 179.7(8) . . . . ?
C27 C28 C29 C30 -0.2(13) . . . . ?
C35 C28 C29 C30 179.5(9) . . . . ?
C28 C29 C30 C25 -1.1(13) . . . . ?
C28 C29 C30 C36 -179.6(9) . . . . ?
C26 C25 C30 C29 3.3(12) . . . . ?
O1 C25 C30 C29 -175.3(7) . . . . ?
C26 C25 C30 C36 -178.1(8) . . . . ?
O1 C25 C30 C36 3.3(11) . . . . ?
C32 O2 C31 C26 -174.4(9) . . . . ?
C25 C26 C31 O2 -173.1(7) . . . . ?
C27 C26 C31 O2 11.0(11) . . . . ?
C31 O2 C32 C33 71.3(14) . . . . ?
O2 C32 C33 C34 76(13) . . . . ?
C29 C30 C36 O3 3.3(14) . . . . ?
C25 C30 C36 O3 -175.2(8) . . . . ?
C30 C36 O3 C37 174.9(10) . . . . ?
C36 O3 C37 C38 173.5(13) . . . . ?
O3 C37 C38 C39 86(33) . . . . ?
C4 O4 C40 C45 94.5(9) . . . . ?
C4 O4 C40 C41 -91.2(9) . . . . ?
C45 C40 C41 C42 0.2(12) . . . . ?
O4 C40 C41 C42 -173.7(7) . . . . ?
C45 C40 C41 C46 -177.9(8) . . . . ?
O4 C40 C41 C46 8.1(11) . . . . ?
O5B C46 C41 C42 -89(2) . . . . ?
O5A C46 C41 C42 15.7(18) . . . . ?
O5B C46 C41 C40 89(2) . . . . ?
O5A C46 C41 C40 -166.4(12) . . . . ?
C40 C41 C42 C43 -1.0(13) . . . . ?
C46 C41 C42 C43 176.9(9) . . . . ?
C41 C42 C43 C44 -0.4(13) . . . . ?
C41 C42 C43 C50 -179.7(9) . . . . ?
C42 C43 C44 C45 2.9(14) . . . . ?
C50 C43 C44 C45 -177.9(9) . . . . ?
C41 C40 C45 C44 1.8(11) . . . . ?
O4 C40 C45 C44 175.8(7) . . . . ?
C41 C40 C45 C51 -178.2(8) . . . . ?
O4 C40 C45 C51 -4.2(12) . . . . ?
C43 C44 C45 C40 -3.5(13) . . . . ?
C43 C44 C45 C51 176.5(9) . . . . ?
C52 O6 C51 C45 74.8(10) . . . . ?
C40 C45 C51 O6 -135.5(8) . . . . ?
C44 C45 C51 O6 44.5(12) . . . . ?
C51 O6 C52 C53 70.6(12) . . . . ?
O6 C52 C53 C54 -88(16) . . . . ?
C9 O7 C55 C56 -90.1(7) . . . . ?
C9 O7 C55 C60 95.4(7) . . . . ?
C60 C55 C56 C57 -1.5(10) . . . . ?
O7 C55 C56 C57 -175.8(6) . . . . ?
C60 C55 C56 C61 179.8(7) . . . . ?
O7 C55 C56 C61 5.6(10) . . . . ?
C55 C56 C57 C58 2.0(11) . . . . ?
C61 C56 C57 C58 -179.3(7) . . . . ?
C56 C57 C58 C59 -1.8(11) . . . . ?
C56 C57 C58 C65 178.4(7) . . . . ?
C57 C58 C59 C60 1.1(11) . . . . ?
C65 C58 C59 C60 -179.1(7) . . . . ?
C58 C59 C60 C55 -0.6(11) . . . . ?
C58 C59 C60 C66 179.3(8) . . . . ?
C56 C55 C60 C59 0.8(10) . . . . ?
O7 C55 C60 C59 174.9(6) . . . . ?
C56 C55 C60 C66 -179.1(7) . . . . ?
O7 C55 C60 C66 -5.1(10) . . . . ?
C62 O8 C61 C56 55.1(9) . . . . ?
C55 C56 C61 O8 61.8(10) . . . . ?
C57 C56 C61 O8 -116.9(8) . . . . ?
C61 O8 C62 C63 48.5(11) . . . . ?
O8 C62 C63 C64 -71(42) . . . . ?
C67 O9 C66 C60 159.2(7) . . . . ?
C59 C60 C66 O9 -109.2(8) . . . . ?
C55 C60 C66 O9 70.8(9) . . . . ?
C66 O9 C67 C68 -66.9(15) . . . . ?
O9 C67 C68 C69 -128(27) . . . . ?
C74 C75 C70 C71 -3.2(13) . . . . ?
C81A C75 C70 C71 163.0(8) . . . . ?
C81B C75 C70 C71 -168.7(8) . . . . ?
C74 C75 C70 O10 -176.0(7) . . . . ?
C81A C75 C70 O10 -9.8(11) . . . . ?
C81B C75 C70 O10 18.5(11) . . . . ?
C10 O10 C70 C75 -99.8(8) . . . . ?
C10 O10 C70 C71 87.1(8) . . . . ?
C75 C70 C71 C72 3.2(11) . . . . ?
O10 C70 C71 C72 175.7(6) . . . . ?
C75 C70 C71 C76 -176.6(7) . . . . ?
O10 C70 C71 C76 -4.0(10) . . . . ?
C70 C71 C72 C73 -0.6(10) . . . . ?
C76 C71 C72 C73 179.2(7) . . . . ?
C71 C72 C73 C74 -1.8(11) . . . . ?
C71 C72 C73 C80 178.6(7) . . . . ?
C72 C73 C74 C75 1.7(13) . . . . ?
C80 C73 C74 C75 -178.7(8) . . . . ?
C70 C75 C74 C73 0.6(14) . . . . ?
C81A C75 C74 C73 -165.0(10) . . . . ?
C81B C75 C74 C73 166.0(10) . . . . ?
C77 O11 C76 C71 78.1(8) . . . . ?
C70 C71 C76 O11 -143.3(7) . . . . ?
C72 C71 C76 O11 36.9(9) . . . . ?
C76 O11 C77 C78 85.6(9) . . . . ?
O11 C77 C78 C79 -32(5) . . . . ?
C15 O13 C85 C90 -89.1(8) . . . . ?
C15 O13 C85 C86 95.5(8) . . . . ?
C90 C85 C86 C87 0.0(10) . . . . ?
O13 C85 C86 C87 175.0(6) . . . . ?
C90 C85 C86 C91 179.2(7) . . . . ?
O13 C85 C86 C91 -5.8(10) . . . . ?
C85 C86 C87 C88 -1.2(10) . . . . ?
C91 C86 C87 C88 179.6(7) . . . . ?
C86 C87 C88 C89 1.5(11) . . . . ?
C86 C87 C88 C95 -177.8(7) . . . . ?
C87 C88 C89 C90 -0.7(12) . . . . ?
C95 C88 C89 C90 178.7(8) . . . . ?
C86 C85 C90 C89 0.8(11) . . . . ?
O13 C85 C90 C89 -174.4(6) . . . . ?
C86 C85 C90 C96 -179.1(7) . . . . ?
O13 C85 C90 C96 5.7(10) . . . . ?
C88 C89 C90 C85 -0.4(12) . . . . ?
C88 C89 C90 C96 179.5(8) . . . . ?
C92 O14 C91 C86 81.9(8) . . . . ?
C85 C86 C91 O14 -139.3(7) . . . . ?
C87 C86 C91 O14 39.8(10) . . . . ?
C91 O14 C92 C93 76.2(11) . . . . ?
O14 C92 C93 C94 0(14) . . . . ?
C85 C90 C96 O15 64.0(11) . . . . ?
C89 C90 C96 O15 -115.9(9) . . . . ?
C90 C96 O15 C97 80.5(10) . . . . ?
C96 O15 C97 C98 73.8(12) . . . . ?
O15 C97 C98 C99 165(95) . . . . ?
C16 O16 C100 C101 -104.8(7) . . . . ?
C16 O16 C100 C105 81.1(9) . . . . ?
C105 C100 C101 C102 -1.3(10) . . . . ?
O16 C100 C101 C102 -175.2(6) . . . . ?
C105 C100 C101 C106 178.3(7) . . . . ?
O16 C100 C101 C106 4.4(9) . . . . ?
C100 C101 C102 C103 2.1(11) . . . . ?
C106 C101 C102 C103 -177.5(7) . . . . ?
C101 C102 C103 C104 -2.1(11) . . . . ?
C101 C102 C103 C110 177.7(7) . . . . ?
C102 C103 C104 C105 1.3(11) . . . . ?
C110 C103 C104 C105 -178.5(7) . . . . ?
C101 C100 C105 C104 0.5(11) . . . . ?
O16 C100 C105 C104 174.2(6) . . . . ?
C101 C100 C105 C111 -178.9(7) . . . . ?
O16 C100 C105 C111 -5.2(10) . . . . ?
C103 C104 C105 C100 -0.4(11) . . . . ?
C103 C104 C105 C111 178.9(7) . . . . ?
C107 O17 C106 C101 161.9(6) . . . . ?
C100 C101 C106 O17 176.6(6) . . . . ?
C102 C101 C106 O17 -3.8(10) . . . . ?
C106 O17 C107 C108 -69.2(9) . . . . ?
O17 C107 C108 C109 -12(15) . . . . ?
C112 O18 C111 C105 76.6(8) . . . . ?
C100 C105 C111 O18 -144.2(7) . . . . ?
C104 C105 C111 O18 36.5(9) . . . . ?
C111 O18 C112 C113 88.1(9) . . . . ?
O18 C112 C113 C114 160(18) . . . . ?
C21 O19 C115 C120 95.8(8) . . . . ?
C21 O19 C115 C116 -87.8(8) . . . . ?
C120 C115 C116 C117 -1.3(10) . . . . ?
O19 C115 C116 C117 -177.5(6) . . . . ?
C120 C115 C116 C121 175.7(7) . . . . ?
O19 C115 C116 C121 -0.5(10) . . . . ?
C115 C116 C117 C118 0.6(10) . . . . ?
C121 C116 C117 C118 -176.3(7) . . . . ?
C116 C117 C118 C119 1.1(11) . . . . ?
C116 C117 C118 C125 178.8(7) . . . . ?
C117 C118 C119 C120 -2.3(11) . . . . ?
C125 C118 C119 C120 180.0(7) . . . . ?
C116 C115 C120 C119 0.1(11) . . . . ?
O19 C115 C120 C119 176.2(6) . . . . ?
C116 C115 C120 C126 -176.4(7) . . . . ?
O19 C115 C120 C126 -0.2(10) . . . . ?
C118 C119 C120 C115 1.7(11) . . . . ?
C118 C119 C120 C126 178.1(7) . . . . ?
C122 O20 C121 C116 64.8(9) . . . . ?
C117 C116 C121 O20 -120.3(8) . . . . ?
C115 C116 C121 O20 62.9(9) . . . . ?
C121 O20 C122 C123 172.0(7) . . . . ?
O20 C122 C123 C124 -24(33) . . . . ?
C127 O21 C126 C120 -175.5(8) . . . . ?
C115 C120 C126 O21 179.8(7) . . . . ?
C119 C120 C126 O21 3.4(11) . . . . ?
C126 O21 C127 C128 70.1(12) . . . . ?
O21 C127 C128 C129 -3(27) . . . . ?
C22 O22 C130 C135 -101.7(8) . . . . ?
C22 O22 C130 C131 80.7(8) . . . . ?
C135 C130 C131 C132 -3.9(11) . . . . ?
O22 C130 C131 C132 173.5(6) . . . . ?
C135 C130 C131 C136 -179.0(8) . . . . ?
O22 C130 C131 C136 -1.6(10) . . . . ?
C130 C131 C132 C133 2.4(12) . . . . ?
C136 C131 C132 C133 177.3(8) . . . . ?
C131 C132 C133 C134 -0.3(13) . . . . ?
C131 C132 C133 C140 178.7(8) . . . . ?
C132 C133 C134 C135 -0.5(14) . . . . ?
C140 C133 C134 C135 -179.6(8) . . . . ?
C131 C130 C135 C134 3.2(12) . . . . ?
O22 C130 C135 C134 -174.3(7) . . . . ?
C131 C130 C135 C141 -179.2(8) . . . . ?
O22 C130 C135 C141 3.3(11) . . . . ?
C133 C134 C135 C130 -0.8(13) . . . . ?
C133 C134 C135 C141 -178.3(10) . . . . ?
C137 O23 C136 C131 -179.1(8) . . . . ?
C132 C131 C136 O23 -0.9(12) . . . . ?
C130 C131 C136 O23 173.8(7) . . . . ?
C136 O23 C137 C138 176.2(9) . . . . ?
O23 C137 C138 C139 104(100) . . . . ?
C130 C135 C141 O24 61.1(12) . . . . ?
C134 C135 C141 O24 -121.6(10) . . . . ?
C135 C141 O24 C142 73.4(13) . . . . ?
C141 O24 C142 C143 -171.6(12) . . . . ?
O24 C142 C143 C144 93(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         2.860
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_solve1
_database_code_depnum_ccdc_archive 'CCDC 1915921'
loop_
_audit_author_name
_audit_author_address
'Saad Makhseed'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 N2 O6'
_chemical_formula_weight         612.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6219(11)
_cell_length_b                   16.3765(13)
_cell_length_c                   16.6547(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.607(4)
_cell_angle_gamma                90
_cell_volume                     3383.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.5626
_cell_measurement_theta_max      65.9035

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_source_type              'Incoatec Cu-ImS'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            23446
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.055
_diffrn_reflns_theta_max         66.182
_diffrn_reflns_theta_full        66.182
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             5674
_reflns_number_gt                4020
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+4.5283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5674
_refine_ls_number_parameters     427
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.7119(2) 0.74842(15) 0.37165(16) 0.0660(7) Uani 1 1 d . . . . .
O4 O 0.8652(2) 0.86650(13) 0.26419(12) 0.0569(6) Uani 1 1 d . . . . .
O1 O 0.8112(2) 0.87608(13) 0.11034(12) 0.0571(6) Uani 1 1 d . . . . .
O2 O 1.0056(2) 0.80611(17) 0.02552(16) 0.0716(7) Uani 1 1 d . . . . .
C33 C 1.2739(7) 0.8045(5) 0.3539(4) 0.112(2) Uani 1 1 d . . . . .
C34 C 1.3581(7) 0.8270(6) 0.3856(4) 0.154(4) Uani 1 1 d . . . . .
H34 H 1.425821 0.845097 0.411029 0.185 Uiso 1 1 calc R U . . .
C38 C 0.6336(4) 0.5586(3) 0.3208(3) 0.0808(12) Uani 1 1 d . . . . .
H38 H 0.643017 0.502593 0.316142 0.097 Uiso 1 1 calc R U . . .
C37 C 0.6217(3) 0.6290(3) 0.3266(2) 0.0668(10) Uani 1 1 d . . . . .
C36 C 0.6115(3) 0.7173(2) 0.3333(3) 0.0728(11) Uani 1 1 d . . . . .
H36A H 0.590532 0.741259 0.279476 0.087 Uiso 1 1 calc R U . . .
H36B H 0.556838 0.730430 0.365244 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7176(3) 0.8357(2) 0.3726(2) 0.0616(10) Uani 1 1 d . . . . .
H35A H 0.673073 0.857905 0.409014 0.074 Uiso 1 1 calc R U . . .
H35B H 0.692529 0.857366 0.318244 0.074 Uiso 1 1 calc R U . . .
C29 C 0.8334(3) 0.85748(19) 0.4020(2) 0.0528(8) Uani 1 1 d . . . . .
C24 C 0.9037(3) 0.86813(19) 0.34852(18) 0.0495(8) Uani 1 1 d . . . . .
C6 C 0.8581(3) 0.79336(18) 0.22418(18) 0.0453(7) Uani 1 1 d . . . . .
C7 C 0.8284(3) 0.79837(18) 0.13972(18) 0.0434(7) Uani 1 1 d . . . . .
C9 C 0.7863(3) 0.88984(19) 0.02598(18) 0.0506(8) Uani 1 1 d . . . . .
C14 C 0.8707(3) 0.9037(2) -0.0157(2) 0.0586(9) Uani 1 1 d . . . . .
C16 C 0.9857(3) 0.8915(2) 0.0248(3) 0.0738(11) Uani 1 1 d . . . . .
H16A H 1.033507 0.919701 -0.005274 0.089 Uiso 1 1 calc R U . . .
H16B H 0.997487 0.912609 0.080124 0.089 Uiso 1 1 calc R U . . .
C17 C 1.1083(4) 0.7856(3) 0.0707(3) 0.0829(13) Uani 1 1 d . . . . .
H17A H 1.117573 0.808889 0.125151 0.100 Uiso 1 1 calc R U . . .
H17B H 1.164492 0.806879 0.043887 0.100 Uiso 1 1 calc R U . . .
C18 C 1.1146(4) 0.6974(3) 0.0754(3) 0.0805(13) Uani 1 1 d . . . . .
C19 C 1.1186(5) 0.6267(4) 0.0774(3) 0.1016(16) Uani 1 1 d . . . . .
H19 H 1.121877 0.569965 0.078968 0.122 Uiso 1 1 calc R U . . .
C23 C 0.3902(5) 0.8214(5) 0.1563(4) 0.132(2) Uani 1 1 d . U . . .
H23 H 0.384632 0.807393 0.209508 0.159 Uiso 1 1 calc R U . . .
C20 C 0.5906(4) 0.8833(3) 0.0358(2) 0.0771(11) Uani 1 1 d D U . . .
H20A H 0.615308 0.846586 0.081036 0.093 Uiso 0.761(8) 1 calc R U P A 1
H20B H 0.569539 0.934421 0.057808 0.093 Uiso 0.761(8) 1 calc R U P A 1
H20C H 0.586402 0.825180 0.045790 0.093 Uiso 0.239(8) 1 calc R U P A 2
H20D H 0.608534 0.910255 0.088420 0.093 Uiso 0.239(8) 1 calc R U P A 2
O3A O 0.5022(3) 0.8490(3) -0.0163(2) 0.0824(14) Uani 0.761(8) 1 d D U P A 1
O3B O 0.4936(9) 0.9094(10) -0.0018(8) 0.083(3) Uani 0.239(8) 1 d D U P A 2
C21 C 0.4019(4) 0.8629(3) 0.0081(3) 0.0937(13) Uani 1 1 d D U . . .
H21A H 0.346447 0.833524 -0.028813 0.112 Uiso 0.761(8) 1 calc R U P A 1
H21B H 0.385137 0.920616 0.002259 0.112 Uiso 0.761(8) 1 calc R U P A 1
H21C H 0.399745 0.813975 -0.024992 0.112 Uiso 0.239(8) 1 calc R U P A 2
H21D H 0.337821 0.894456 -0.013044 0.112 Uiso 0.239(8) 1 calc R U P A 2
C22 C 0.3971(4) 0.8387(4) 0.0907(3) 0.0930(14) Uani 1 1 d . U . . .
C10 C 0.6800(3) 0.8984(2) -0.01078(19) 0.0551(9) Uani 1 1 d . . . . .
C8 C 0.8194(3) 0.7292(2) 0.0929(2) 0.0538(8) Uani 1 1 d . . . . .
H8 H 0.799554 0.733147 0.036434 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8398(3) 0.65322(19) 0.12942(19) 0.0487(8) Uani 1 1 d . . . . .
C1 C 0.8352(3) 0.5813(2) 0.0803(2) 0.0655(10) Uani 1 1 d . . . . .
N1 N 0.8303(4) 0.5251(2) 0.0404(3) 0.1030(14) Uani 1 1 d . . . . .
C4 C 0.8692(3) 0.64768(19) 0.2139(2) 0.0492(8) Uani 1 1 d . . . . .
C5 C 0.8783(3) 0.7183(2) 0.2609(2) 0.0535(8) Uani 1 1 d . . . . .
H5 H 0.898227 0.714763 0.317384 0.064 Uiso 1 1 calc R U . . .
C25 C 1.0110(3) 0.8888(2) 0.3748(2) 0.0561(9) Uani 1 1 d . . . . .
C26 C 1.0477(3) 0.8949(2) 0.4583(2) 0.0621(9) Uani 1 1 d . . . . .
H26 H 1.119736 0.907786 0.477127 0.075 Uiso 1 1 calc R U . . .
C27 C 0.9817(4) 0.8827(2) 0.5145(2) 0.0631(10) Uani 1 1 d . . . . .
C28 C 0.8750(3) 0.8646(2) 0.4851(2) 0.0616(10) Uani 1 1 d . . . . .
H28 H 0.829025 0.856909 0.522193 0.074 Uiso 1 1 calc R U . . .
C30 C 1.0251(4) 0.8882(3) 0.6044(2) 0.0891(14) Uani 1 1 d . . . . .
H30A H 1.063160 0.838874 0.622498 0.134 Uiso 1 1 calc R U . . .
H30B H 0.966507 0.895430 0.633178 0.134 Uiso 1 1 calc R U . . .
H30C H 1.073365 0.933853 0.614969 0.134 Uiso 1 1 calc R U . . .
C31 C 1.0843(4) 0.9075(2) 0.3156(2) 0.0690(10) Uani 1 1 d . . . . .
H31A H 1.051834 0.950150 0.278711 0.083 Uiso 1 1 calc R U . . .
H31B H 1.152034 0.928282 0.345714 0.083 Uiso 1 1 calc R U . . .
O5 O 1.1058(3) 0.8387(2) 0.26861(17) 0.0881(9) Uani 1 1 d . . . . .
C32 C 1.1675(6) 0.7777(3) 0.3155(4) 0.113(2) Uani 1 1 d . . . . .
H32A H 1.174566 0.731462 0.280478 0.136 Uiso 1 1 calc R U . . .
H32B H 1.129132 0.759227 0.357530 0.136 Uiso 1 1 calc R U . . .
C2 C 0.8864(3) 0.5688(2) 0.2513(2) 0.0659(10) Uani 1 1 d . . . . .
N2 N 0.9002(4) 0.5063(2) 0.2803(3) 0.0969(13) Uani 1 1 d . . . . .
C13 C 0.8437(4) 0.9259(2) -0.0971(2) 0.0678(11) Uani 1 1 d . . . . .
H13 H 0.898589 0.933446 -0.126720 0.081 Uiso 1 1 calc R U . . .
C12 C 0.7389(4) 0.9371(2) -0.1357(2) 0.0679(11) Uani 1 1 d . . . . .
C11 C 0.6586(3) 0.9218(2) -0.0923(2) 0.0648(10) Uani 1 1 d . . . . .
H11 H 0.587259 0.927441 -0.118387 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7119(5) 0.9642(4) -0.2236(3) 0.1104(19) Uani 1 1 d . . . . .
H15A H 0.639624 0.947897 -0.246561 0.166 Uiso 1 1 calc R U . . .
H15B H 0.761196 0.939426 -0.253883 0.166 Uiso 1 1 calc R U . . .
H15C H 0.717722 1.022548 -0.226316 0.166 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O6 C36 1.405(5) . ?
O6 C35 1.430(4) . ?
O4 C6 1.365(4) . ?
O4 C24 1.399(4) . ?
O1 C7 1.366(4) . ?
O1 C9 1.400(4) . ?
O2 C17 1.414(5) . ?
O2 C16 1.420(5) . ?
C33 C34 1.156(10) . ?
C33 C32 1.445(10) . ?
C34 H34 0.9300 . ?
C38 C37 1.168(6) . ?
C38 H38 0.9300 . ?
C37 C36 1.458(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 C29 1.498(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 C24 1.379(5) . ?
C29 C28 1.391(5) . ?
C24 C25 1.386(5) . ?
C6 C5 1.376(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.367(4) . ?
C9 C10 1.375(5) . ?
C9 C14 1.393(5) . ?
C14 C13 1.383(5) . ?
C14 C16 1.497(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.448(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.160(7) . ?
C19 H19 0.9300 . ?
C23 C22 1.147(7) . ?
C23 H23 0.9300 . ?
C20 O3B 1.338(12) . ?
C20 O3A 1.399(5) . ?
C20 C10 1.503(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
O3A C21 1.417(6) . ?
O3B C21 1.421(12) . ?
C21 C22 1.443(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C10 C11 1.389(5) . ?
C8 C3 1.389(5) . ?
C8 H8 0.9300 . ?
C3 C4 1.391(4) . ?
C3 C1 1.429(5) . ?
C1 N1 1.131(5) . ?
C4 C5 1.388(4) . ?
C4 C2 1.433(5) . ?
C5 H5 0.9300 . ?
C25 C26 1.386(5) . ?
C25 C31 1.503(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(6) . ?
C27 C30 1.499(5) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O5 1.425(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O5 C32 1.411(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C2 N2 1.132(5) . ?
C13 C12 1.372(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.372(6) . ?
C12 C15 1.508(5) . ?
C11 H11 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O6 C35 114.0(3) . . ?
C6 O4 C24 119.1(2) . . ?
C7 O1 C9 120.0(2) . . ?
C17 O2 C16 112.5(3) . . ?
C34 C33 C32 178.6(7) . . ?
C33 C34 H34 180.0 . . ?
C37 C38 H38 180.0 . . ?
C38 C37 C36 177.6(5) . . ?
O6 C36 C37 108.1(3) . . ?
O6 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O6 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O6 C35 C29 106.6(3) . . ?
O6 C35 H35A 110.4 . . ?
C29 C35 H35A 110.4 . . ?
O6 C35 H35B 110.4 . . ?
C29 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C24 C29 C28 117.6(3) . . ?
C24 C29 C35 121.6(3) . . ?
C28 C29 C35 120.8(3) . . ?
C29 C24 C25 122.2(3) . . ?
C29 C24 O4 120.1(3) . . ?
C25 C24 O4 117.4(3) . . ?
O4 C6 C5 125.2(3) . . ?
O4 C6 C7 115.1(3) . . ?
C5 C6 C7 119.7(3) . . ?
O1 C7 C8 125.2(3) . . ?
O1 C7 C6 114.4(3) . . ?
C8 C7 C6 120.5(3) . . ?
C10 C9 C14 122.3(3) . . ?
C10 C9 O1 118.9(3) . . ?
C14 C9 O1 118.4(3) . . ?
C13 C14 C9 117.3(4) . . ?
C13 C14 C16 121.3(4) . . ?
C9 C14 C16 121.3(3) . . ?
O2 C16 C14 106.9(3) . . ?
O2 C16 H16A 110.3 . . ?
C14 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C14 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O2 C17 C18 107.5(4) . . ?
O2 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 C17 178.5(6) . . ?
C18 C19 H19 180.0 . . ?
C22 C23 H23 180.0 . . ?
O3B C20 C10 114.5(6) . . ?
O3A C20 C10 109.6(3) . . ?
O3A C20 H20A 109.8 . . ?
C10 C20 H20A 109.8 . . ?
O3A C20 H20B 109.8 . . ?
C10 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O3B C20 H20C 108.6 . . ?
C10 C20 H20C 108.6 . . ?
O3B C20 H20D 108.6 . . ?
C10 C20 H20D 108.6 . . ?
H20C C20 H20D 107.6 . . ?
C20 O3A C21 114.2(4) . . ?
C20 O3B C21 118.0(10) . . ?
O3A C21 C22 115.2(5) . . ?
O3B C21 C22 115.9(7) . . ?
O3A C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
O3A C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
O3B C21 H21C 108.3 . . ?
C22 C21 H21C 108.3 . . ?
O3B C21 H21D 108.3 . . ?
C22 C21 H21D 108.3 . . ?
H21C C21 H21D 107.4 . . ?
C23 C22 C21 177.5(7) . . ?
C9 C10 C11 117.5(3) . . ?
C9 C10 C20 121.2(3) . . ?
C11 C10 C20 121.4(4) . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C8 C3 C4 119.7(3) . . ?
C8 C3 C1 120.2(3) . . ?
C4 C3 C1 120.1(3) . . ?
N1 C1 C3 178.8(5) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C2 121.0(3) . . ?
C3 C4 C2 119.3(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C31 120.7(4) . . ?
C24 C25 C31 121.7(3) . . ?
C27 C26 C25 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C30 121.0(4) . . ?
C28 C27 C30 121.4(4) . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C25 113.7(3) . . ?
O5 C31 H31A 108.8 . . ?
C25 C31 H31A 108.8 . . ?
O5 C31 H31B 108.8 . . ?
C25 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 O5 C31 113.4(3) . . ?
O5 C32 C33 113.7(5) . . ?
O5 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
O5 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N2 C2 C4 179.5(5) . . ?
C12 C13 C14 122.4(4) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C15 120.6(4) . . ?
C13 C12 C15 121.4(4) . . ?
C12 C11 C10 122.4(4) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 O6 C36 C37 172.2(3) . . . . ?
C36 O6 C35 C29 -170.5(3) . . . . ?
O6 C35 C29 C24 90.4(4) . . . . ?
O6 C35 C29 C28 -87.1(4) . . . . ?
C28 C29 C24 C25 -2.8(5) . . . . ?
C35 C29 C24 C25 179.6(3) . . . . ?
C28 C29 C24 O4 -176.2(3) . . . . ?
C35 C29 C24 O4 6.3(5) . . . . ?
C6 O4 C24 C29 -87.6(4) . . . . ?
C6 O4 C24 C25 98.8(4) . . . . ?
C24 O4 C6 C5 5.1(5) . . . . ?
C24 O4 C6 C7 -174.4(3) . . . . ?
C9 O1 C7 C8 -2.7(5) . . . . ?
C9 O1 C7 C6 176.7(3) . . . . ?
O4 C6 C7 O1 0.0(4) . . . . ?
C5 C6 C7 O1 -179.5(3) . . . . ?
O4 C6 C7 C8 179.5(3) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C7 O1 C9 C10 96.8(4) . . . . ?
C7 O1 C9 C14 -90.5(4) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
O1 C9 C14 C13 -173.1(3) . . . . ?
C10 C9 C14 C16 -178.0(3) . . . . ?
O1 C9 C14 C16 9.5(5) . . . . ?
C17 O2 C16 C14 -173.2(3) . . . . ?
C13 C14 C16 O2 -98.9(4) . . . . ?
C9 C14 C16 O2 78.3(4) . . . . ?
C16 O2 C17 C18 173.3(4) . . . . ?
C10 C20 O3A C21 -155.1(4) . . . . ?
C10 C20 O3B C21 145.1(9) . . . . ?
C20 O3A C21 C22 -53.8(7) . . . . ?
C20 O3B C21 C22 46.9(15) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
O1 C9 C10 C11 172.3(3) . . . . ?
C14 C9 C10 C20 -179.8(3) . . . . ?
O1 C9 C10 C20 -7.3(5) . . . . ?
O3B C20 C10 C9 167.2(8) . . . . ?
O3A C20 C10 C9 -145.3(4) . . . . ?
O3B C20 C10 C11 -12.4(10) . . . . ?
O3A C20 C10 C11 35.1(6) . . . . ?
O1 C7 C8 C3 179.4(3) . . . . ?
C6 C7 C8 C3 0.0(5) . . . . ?
C7 C8 C3 C4 0.1(5) . . . . ?
C7 C8 C3 C1 -177.1(3) . . . . ?
C8 C3 C4 C5 -0.2(5) . . . . ?
C1 C3 C4 C5 177.0(3) . . . . ?
C8 C3 C4 C2 177.8(3) . . . . ?
C1 C3 C4 C2 -5.0(5) . . . . ?
O4 C6 C5 C4 -179.5(3) . . . . ?
C7 C6 C5 C4 0.0(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C2 C4 C5 C6 -177.8(3) . . . . ?
C29 C24 C25 C26 3.0(5) . . . . ?
O4 C24 C25 C26 176.5(3) . . . . ?
C29 C24 C25 C31 -174.5(3) . . . . ?
O4 C24 C25 C31 -1.0(5) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C31 C25 C26 C27 176.4(3) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C25 C26 C27 C30 178.7(4) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C30 C27 C28 C29 -178.6(4) . . . . ?
C24 C29 C28 C27 0.9(5) . . . . ?
C35 C29 C28 C27 178.4(3) . . . . ?
C26 C25 C31 O5 115.6(4) . . . . ?
C24 C25 C31 O5 -67.0(5) . . . . ?
C25 C31 O5 C32 -67.4(5) . . . . ?
C31 O5 C32 C33 -62.6(5) . . . . ?
C9 C14 C13 C12 2.4(6) . . . . ?
C16 C14 C13 C12 179.7(4) . . . . ?
C14 C13 C12 C11 -3.1(6) . . . . ?
C14 C13 C12 C15 177.8(4) . . . . ?
C13 C12 C11 C10 2.2(6) . . . . ?
C15 C12 C11 C10 -178.7(4) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C20 C10 C11 C12 179.0(4) . . . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_solve03
_database_code_depnum_ccdc_archive 'CCDC 1941881'
loop_
_audit_author_name
_audit_author_address
'Saad Makhseed' 'Kuwait University'
_audit_update_record             
;
2019-07-20 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H16 O3'
_chemical_formula_weight         244.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.6619(4)
_cell_length_b                   23.4349(19)
_cell_length_c                   12.2946(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.466(6)
_cell_angle_gamma                90
_cell_volume                     1331.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2316
_cell_measurement_theta_min      4.0878
_cell_measurement_theta_max      65.1079

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              'Incoatec Cu-ImS'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'

_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            11842
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.088
_diffrn_reflns_theta_max         66.637
_diffrn_reflns_theta_full        66.637
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             2295
_reflns_number_gt                1501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+0.8471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2295
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1941(4) 0.91214(8) 0.43919(14) 0.0481(5) Uani 1 1 d . . . . .
H1 H 0.303262 0.937101 0.466904 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1781(5) 0.91491(10) 0.3276(2) 0.0350(6) Uani 1 1 d . . . . .
O2 O -0.0472(5) 0.77874(8) 0.32849(17) 0.0626(6) Uani 1 1 d . . . . .
C2 C -0.0093(5) 0.87679(10) 0.2671(2) 0.0373(6) Uani 1 1 d . . . . .
C3 C -0.0290(6) 0.87793(11) 0.1539(2) 0.0486(7) Uani 1 1 d . . . . .
H3 H -0.154482 0.852587 0.113632 0.058 Uiso 1 1 calc R U . . .
O3 O 0.4113(4) 1.03342(7) 0.40388(14) 0.0430(5) Uani 1 1 d . . . . .
C4 C 0.1302(7) 0.91522(13) 0.0979(2) 0.0557(8) Uani 1 1 d . . . . .
C6 C 0.3413(5) 0.95357(10) 0.2742(2) 0.0384(6) Uani 1 1 d . . . . .
C5 C 0.3134(6) 0.95272(12) 0.1609(2) 0.0486(7) Uani 1 1 d . . . . .
H5 H 0.421910 0.978332 0.125365 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1393(7) 0.76978(14) 0.4277(3) 0.0672(9) Uani 1 1 d . . . . .
H8A H 0.259722 0.803265 0.443665 0.081 Uiso 1 1 calc R U . . .
H8B H 0.265409 0.737694 0.418575 0.081 Uiso 1 1 calc R U . . .
C7 C -0.1826(6) 0.83373(11) 0.3213(2) 0.0489(7) Uani 1 1 d . . . . .
H7A H -0.205736 0.846863 0.394444 0.059 Uiso 1 1 calc R U . . .
H7B H -0.373575 0.830502 0.279764 0.059 Uiso 1 1 calc R U . . .
C9 C -0.0204(8) 0.75854(14) 0.5204(3) 0.0636(9) Uani 1 1 d . . . . .
C10 C -0.1522(10) 0.74993(17) 0.5927(4) 0.0843(12) Uani 1 1 d . . . . .
H10 H -0.257645 0.743050 0.650631 0.101 Uiso 1 1 calc R U . . .
C11 C 0.1100(10) 0.91398(18) -0.0257(3) 0.0938(14) Uani 1 1 d . . . . .
H11A H 0.234793 0.942685 -0.049584 0.141 Uiso 1 1 calc R U . . .
H11B H 0.168297 0.877121 -0.048907 0.141 Uiso 1 1 calc R U . . .
H11C H -0.085896 0.921349 -0.057152 0.141 Uiso 1 1 calc R U . . .
C12 C 0.5494(6) 0.99385(11) 0.3378(2) 0.0433(7) Uani 1 1 d . . . . .
H12A H 0.691759 0.971938 0.384969 0.052 Uiso 1 1 calc R U . . .
H12B H 0.650923 1.015127 0.286870 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2465(6) 1.07651(11) 0.3419(2) 0.0475(7) Uani 1 1 d . . . . .
H13A H 0.126255 1.095981 0.388961 0.057 Uiso 1 1 calc R U . . .
H13B H 0.119757 1.058643 0.282839 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4287(7) 1.11823(12) 0.2958(2) 0.0526(8) Uani 1 1 d . . . . .
C15 C 0.5730(9) 1.15274(14) 0.2619(3) 0.0773(11) Uani 1 1 d . . . . .
H15 H 0.688268 1.180334 0.234818 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.365(3) . ?
O1 H1 0.8200 . ?
C1 C2 1.395(3) . ?
C1 C6 1.400(4) . ?
O2 C8 1.419(4) . ?
O2 C7 1.433(3) . ?
C2 C3 1.383(4) . ?
C2 C7 1.501(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
O3 C13 1.427(3) . ?
O3 C12 1.439(3) . ?
C4 C5 1.389(4) . ?
C4 C11 1.511(4) . ?
C6 C5 1.382(4) . ?
C6 C12 1.499(3) . ?
C5 H5 0.9300 . ?
C8 C9 1.463(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.163(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.457(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.163(4) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
O1 C1 C2 117.0(2) . . ?
O1 C1 C6 122.7(2) . . ?
C2 C1 C6 120.3(2) . . ?
C8 O2 C7 113.7(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 119.3(2) . . ?
C1 C2 C7 122.0(2) . . ?
C2 C3 C4 122.8(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C13 O3 C12 113.8(2) . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C11 121.3(3) . . ?
C5 C4 C11 121.8(3) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C12 120.3(2) . . ?
C1 C6 C12 121.2(2) . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O2 C8 C9 112.3(3) . . ?
O2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
O2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
O2 C7 C2 112.0(2) . . ?
O2 C7 H7A 109.2 . . ?
C2 C7 H7A 109.2 . . ?
O2 C7 H7B 109.2 . . ?
C2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C10 C9 C8 178.7(4) . . ?
C9 C10 H10 180.0 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C6 113.2(2) . . ?
O3 C12 H12A 108.9 . . ?
C6 C12 H12A 108.9 . . ?
O3 C12 H12B 108.9 . . ?
C6 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
O3 C13 C14 112.4(2) . . ?
O3 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
O3 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 177.7(3) . . ?
C14 C15 H15 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.3(2) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
O1 C1 C2 C7 -1.1(3) . . . . ?
C6 C1 C2 C7 178.5(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C7 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C11 178.0(3) . . . . ?
O1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
O1 C1 C6 C12 1.1(4) . . . . ?
C2 C1 C6 C12 -178.4(2) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C12 C6 C5 C4 178.1(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C11 C4 C5 C6 -178.2(3) . . . . ?
C7 O2 C8 C9 75.9(3) . . . . ?
C8 O2 C7 C2 91.7(3) . . . . ?
C3 C2 C7 O2 80.6(3) . . . . ?
C1 C2 C7 O2 -97.7(3) . . . . ?
C13 O3 C12 C6 -72.1(3) . . . . ?
C5 C6 C12 O3 119.4(3) . . . . ?
C1 C6 C12 O3 -62.6(3) . . . . ?
C12 O3 C13 C14 -71.6(3) . . . . ?

_refine_diff_density_max         0.176
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_shelxl_sq
_database_code_depnum_ccdc_archive 'CCDC 1915923'
loop_
_audit_author_name
_audit_author_address
'Saad Makhseed'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H128 N8 O24 Zn'
_chemical_formula_weight         2515.99

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8844(13)
_cell_length_b                   13.9073(13)
_cell_length_c                   20.6328(19)
_cell_angle_alpha                98.862(7)
_cell_angle_beta                 106.525(7)
_cell_angle_gamma                94.899(7)
_cell_volume                     3469.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10842
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27487
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12186
_reflns_number_gt                6351
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12186
_refine_ls_number_parameters     842
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1380
_refine_ls_wR_factor_ref         0.4200
_refine_ls_wR_factor_gt          0.3840
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_restrained_S_all      1.544
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03111(12) 0.52137(8) 0.49436(7) 0.0698(6) Uani 0.5 1 d . . P . .
O2 O 1.2613(4) 0.0224(3) 0.40980(19) 0.0962(14) Uani 1 1 d . . . . .
O3 O 0.9761(6) -0.1534(5) 0.2864(3) 0.139(2) Uani 1 1 d . . . . .
O5 O 1.3620(4) 0.0679(3) 0.53981(19) 0.0990(14) Uani 1 1 d . . . . .
O6 O 1.6561(8) 0.2238(8) 0.5650(5) 0.230(3) Uani 1 1 d D U . . .
O7 O 1.3056(8) -0.0684(5) 0.6553(4) 0.181(2) Uani 1 1 d . U . . .
O8 O 0.6150(4) 0.4088(2) 0.11570(17) 0.0955(14) Uani 1 1 d . . . . .
O9 O 0.3420(7) 0.5169(7) 0.1611(5) 0.197(3) Uani 1 1 d D U . . .
O10 O 0.8349(7) 0.5915(6) 0.0653(4) 0.181(3) Uani 1 1 d . U . . .
O11 O 0.6984(4) 0.2503(2) 0.11391(17) 0.0952(14) Uani 1 1 d . . . . .
O12 O 0.9554(7) 0.2285(6) 0.0352(3) 0.163(2) Uani 1 1 d . U . . .
O13 O 0.5040(5) 0.0230(4) 0.1334(3) 0.1265(18) Uani 1 1 d . . . . .
N1 N 1.0722(4) 0.3799(3) 0.49554(19) 0.0804(14) Uani 1 1 d . . . . .
N2 N 1.1886(4) 0.4027(3) 0.61438(19) 0.0757(13) Uani 1 1 d . . . . .
N3 N 0.9211(4) 0.4636(3) 0.4005(2) 0.0779(13) Uani 1 1 d . . . . .
N4 N 0.9913(4) 0.3105(3) 0.37450(18) 0.0741(13) Uani 1 1 d . . . . .
O4 O 1.4047(8) 0.2061(7) 0.3918(5) 0.212(3) Uani 1 1 d D U . . .
C1 C 1.0583(5) 0.3113(4) 0.4369(2) 0.0763(16) Uani 1 1 d . . . . .
C2 C 1.1330(5) 0.2393(4) 0.4539(2) 0.0732(15) Uani 1 1 d . . . . .
C3 C 1.1538(5) 0.1575(4) 0.4129(3) 0.0830(17) Uani 1 1 d . . . . .
H3 H 1.114229 0.139109 0.365441 0.100 Uiso 1 1 calc R U . . .
C4 C 1.2336(5) 0.1046(4) 0.4437(3) 0.0801(17) Uani 1 1 d . . . . .
C5 C 1.2864(5) 0.1294(4) 0.5147(3) 0.0810(17) Uani 1 1 d . . . . .
C6 C 1.2684(5) 0.2110(4) 0.5549(2) 0.0745(15) Uani 1 1 d . . . . .
H6 H 1.308259 0.229391 0.602340 0.089 Uiso 1 1 calc R U . . .
C7 C 1.1892(5) 0.2657(3) 0.5231(2) 0.0719(15) Uani 1 1 d . . . . .
C8 C 1.1499(5) 0.3546(3) 0.5484(2) 0.0707(15) Uani 1 1 d . . . . .
C9 C 1.1582(5) 0.4883(3) 0.6367(2) 0.0749(16) Uani 1 1 d . . . . .
C10 C 1.2001(5) 0.5426(3) 0.7070(2) 0.0733(16) Uani 1 1 d . . . . .
C11 C 1.2798(5) 0.5249(4) 0.7655(2) 0.0829(18) Uani 1 1 d . . . . .
H11 H 1.312420 0.466205 0.764399 0.099 Uiso 1 1 calc R U . . .
C12 C 0.9266(5) 0.3783(4) 0.3590(2) 0.0763(16) Uani 1 1 d . . . . .
C13 C 0.8467(5) 0.3718(4) 0.2906(2) 0.0762(16) Uani 1 1 d . . . . .
C14 C 0.8188(5) 0.2996(4) 0.2322(2) 0.0795(17) Uani 1 1 d . . . . .
H14 H 0.852977 0.241762 0.231023 0.095 Uiso 1 1 calc R U . . .
C15 C 0.7387(5) 0.3154(4) 0.1754(2) 0.0810(17) Uani 1 1 d . . . . .
C16 C 0.6920(5) 0.4039(4) 0.1763(2) 0.0817(18) Uani 1 1 d . . . . .
C17 C 1.2352(7) 0.0141(5) 0.3368(3) 0.102(2) Uani 1 1 d . . . . .
C18 C 1.1439(6) -0.0551(5) 0.2980(3) 0.096(2) Uani 1 1 d . . . . .
C19 C 1.1190(7) -0.0656(6) 0.2264(4) 0.110(2) Uani 1 1 d . . . . .
H19 H 1.055087 -0.108013 0.198336 0.132 Uiso 1 1 calc R U . . .
C20 C 1.1802(8) -0.0191(7) 0.1961(4) 0.115(2) Uani 1 1 d . . . . .
C21 C 1.2735(9) 0.0404(6) 0.2360(5) 0.130(3) Uani 1 1 d . . . . .
H21 H 1.320178 0.070017 0.214216 0.156 Uiso 1 1 calc R U . . .
C22 C 1.3018(9) 0.0587(6) 0.3059(4) 0.120(2) Uani 1 1 d . U . . .
C23 C 1.0765(8) -0.1048(8) 0.3333(4) 0.134(3) Uani 1 1 d . . . . .
H23A H 1.117241 -0.153241 0.356873 0.161 Uiso 1 1 calc R U . . .
H23B H 1.061886 -0.055832 0.368723 0.161 Uiso 1 1 calc R U . . .
C24 C 0.9128(8) -0.2102(8) 0.3163(5) 0.135(3) Uani 1 1 d . . . . .
H24A H 0.912530 -0.172687 0.361141 0.162 Uiso 1 1 calc R U . . .
H24B H 0.944430 -0.271275 0.324388 0.162 Uiso 1 1 calc R U . . .
C25 C 0.8032(9) -0.2337(6) 0.2704(4) 0.122(3) Uani 1 1 d . . . . .
C26 C 0.7123(9) -0.2553(6) 0.2328(4) 0.134(3) Uani 1 1 d . . . . .
H26 H 0.639729 -0.272534 0.202792 0.161 Uiso 1 1 calc R U . . .
C27 C 1.1470(9) -0.0343(8) 0.1140(4) 0.150(3) Uani 1 1 d . . . . .
H27A H 1.213071 -0.034453 0.099503 0.180 Uiso 1 1 calc R U . . .
H27B H 1.107808 0.019326 0.098479 0.180 Uiso 1 1 calc R U . . .
H27C H 1.099709 -0.097136 0.093842 0.180 Uiso 1 1 calc R U . . .
C31 C 1.5694(15) 0.3063(17) 0.3136(11) 0.285(7) Uani 1 1 d D U . . .
H31 H 1.635118 0.318137 0.302124 0.342 Uiso 1 1 calc R U . . .
C30 C 1.4844(16) 0.2910(15) 0.3284(10) 0.249(5) Uani 1 1 d D U . . .
C29 C 1.3786(14) 0.2659(12) 0.3424(8) 0.231(4) Uani 1 1 d D U . . .
H29A H 1.351761 0.325839 0.360514 0.277 Uiso 1 1 calc R U . . .
H29B H 1.322132 0.230174 0.300173 0.277 Uiso 1 1 calc R U . . .
C28 C 1.4151(10) 0.1175(8) 0.3532(6) 0.167(3) Uani 1 1 d D U . . .
H28A H 1.452558 0.075963 0.384956 0.201 Uiso 1 1 calc R U . . .
H28B H 1.461539 0.131458 0.323988 0.201 Uiso 1 1 calc R U . . .
C32 C 1.4351(7) 0.0995(5) 0.6055(3) 0.100(2) Uani 1 1 d . . . . .
C33 C 1.5344(8) 0.1469(7) 0.6129(4) 0.121(2) Uani 1 1 d . U . . .
C34 C 1.6096(8) 0.1807(7) 0.6778(5) 0.140(3) Uani 1 1 d . . . . .
H34 H 1.678298 0.217148 0.683100 0.168 Uiso 1 1 calc R U . . .
C35 C 1.5797(10) 0.1585(8) 0.7364(5) 0.146(4) Uani 1 1 d . . . . .
C36 C 1.4799(10) 0.1085(7) 0.7272(4) 0.139(4) Uani 1 1 d . . . . .
H36 H 1.461570 0.094970 0.766645 0.167 Uiso 1 1 calc R U . . .
C37 C 1.4030(9) 0.0759(6) 0.6630(4) 0.130(3) Uani 1 1 d . U . . .
C38 C 1.5636(9) 0.1534(9) 0.5491(6) 0.165(3) Uani 1 1 d D U . . .
H38A H 1.579237 0.088746 0.529410 0.198 Uiso 1 1 calc R U . . .
H38B H 1.501870 0.172455 0.514689 0.198 Uiso 1 1 calc R U . . .
C41 C 1.8454(11) 0.3843(11) 0.5348(8) 0.262(6) Uani 1 1 d D U . . .
H41 H 1.882311 0.447872 0.538279 0.314 Uiso 1 1 calc R U . . .
C40 C 1.7957(14) 0.2988(12) 0.5301(10) 0.276(5) Uani 1 1 d D U . . .
C39 C 1.7117(13) 0.2106(11) 0.5154(8) 0.249(4) Uani 1 1 d D U . . .
H39A H 1.659826 0.203756 0.468648 0.299 Uiso 1 1 calc R U . . .
H39B H 1.747403 0.150401 0.517965 0.299 Uiso 1 1 calc R U . . .
C42 C 1.6570(9) 0.1920(9) 0.8084(4) 0.201(6) Uani 1 1 d . . . . .
H42A H 1.721671 0.158061 0.813609 0.241 Uiso 1 1 calc R U . . .
H42B H 1.620205 0.176716 0.841860 0.241 Uiso 1 1 calc R U . . .
H42C H 1.679414 0.263092 0.816552 0.241 Uiso 1 1 calc R U . . .
C43 C 1.2894(10) 0.0277(7) 0.6534(6) 0.153(3) Uani 1 1 d . U . . .
H43A H 1.261046 0.055568 0.691031 0.184 Uiso 1 1 calc R U . . .
H43B H 1.238474 0.034149 0.608697 0.184 Uiso 1 1 calc R U . . .
C44 C 1.2005(13) -0.1251(9) 0.6439(8) 0.189(3) Uani 1 1 d . U . . .
H44A H 1.210012 -0.194105 0.647823 0.227 Uiso 1 1 calc R U . . .
H44B H 1.152765 -0.124691 0.596916 0.227 Uiso 1 1 calc R U . . .
C45 C 1.1492(13) -0.0829(9) 0.6950(8) 0.187(4) Uani 1 1 d . U . . .
C46 C 1.0985(12) -0.0429(10) 0.7321(8) 0.208(5) Uani 1 1 d . U . . .
H46 H 1.059565 -0.012340 0.760528 0.250 Uiso 1 1 calc R U . . .
C47 C 0.5896(6) 0.5025(4) 0.1019(2) 0.0820(19) Uani 1 1 d . . . . .
C48 C 0.4967(7) 0.5326(4) 0.1109(3) 0.103(2) Uani 1 1 d . U . . .
C49 C 0.4643(6) 0.6182(4) 0.0914(3) 0.095(2) Uani 1 1 d . . . . .
H49 H 0.399652 0.640137 0.098189 0.114 Uiso 1 1 calc R U . . .
C50 C 0.5288(7) 0.6734(4) 0.0609(3) 0.092(2) Uani 1 1 d . . . . .
C51 C 0.6197(6) 0.6411(5) 0.0526(3) 0.093(2) Uani 1 1 d . . . . .
H51 H 0.662378 0.678460 0.032097 0.112 Uiso 1 1 calc R U . . .
C52 C 0.6558(6) 0.5529(5) 0.0730(3) 0.091(2) Uani 1 1 d . . . . .
C53 C 0.4229(9) 0.4688(7) 0.1410(6) 0.157(3) Uani 1 1 d D U . . .
H53A H 0.386668 0.409343 0.106064 0.189 Uiso 1 1 calc R U . . .
H53B H 0.470056 0.446877 0.181497 0.189 Uiso 1 1 calc R U . . .
C56 C 0.5285(15) 0.5785(16) 0.3250(11) 0.302(8) Uani 1 1 d D U . . .
H56 H 0.595070 0.599310 0.361101 0.362 Uiso 1 1 calc R U . . .
C55 C 0.4412(15) 0.5513(15) 0.2777(10) 0.281(6) Uani 1 1 d D U . . .
C54 C 0.3304(13) 0.5120(13) 0.2270(6) 0.233(4) Uani 1 1 d D U . . .
H54A H 0.308230 0.443332 0.230102 0.280 Uiso 1 1 calc R U . . .
H54B H 0.274720 0.552475 0.236049 0.280 Uiso 1 1 calc R U . . .
C57 C 0.4887(7) 0.7677(4) 0.0403(3) 0.119(3) Uani 1 1 d . . . . .
H57A H 0.410344 0.754622 0.015588 0.143 Uiso 1 1 calc R U . . .
H57B H 0.528446 0.791013 0.010393 0.143 Uiso 1 1 calc R U . . .
H57C H 0.501751 0.817965 0.081663 0.143 Uiso 1 1 calc R U . . .
C58 C 0.7502(8) 0.5159(7) 0.0585(5) 0.133(3) Uani 1 1 d . U . . .
H58A H 0.778170 0.471080 0.090287 0.160 Uiso 1 1 calc R U . . .
H58B H 0.727622 0.477554 0.010964 0.160 Uiso 1 1 calc R U . . .
C59 C 0.8944(10) 0.6177(10) 0.1423(6) 0.182(3) Uani 1 1 d . U . . .
H59A H 0.941840 0.680803 0.149816 0.218 Uiso 1 1 calc R U . . .
H59B H 0.838030 0.631315 0.165215 0.218 Uiso 1 1 calc R U . . .
C60 C 0.9583(12) 0.5570(11) 0.1785(8) 0.187(4) Uani 1 1 d . U . . .
C61 C 1.0154(13) 0.5075(12) 0.2120(9) 0.227(6) Uani 1 1 d . U . . .
H61 H 1.060698 0.468199 0.238472 0.272 Uiso 1 1 calc R U . . .
C62 C 0.7372(6) 0.1594(4) 0.1079(3) 0.098(2) Uani 1 1 d . . . . .
C63 C 0.8173(7) 0.1505(5) 0.0768(3) 0.113(2) Uani 1 1 d . U . . .
C64 C 0.8521(8) 0.0568(7) 0.0670(4) 0.135(3) Uani 1 1 d . . . . .
H64 H 0.908498 0.048354 0.046186 0.163 Uiso 1 1 calc R U . . .
C65 C 0.8061(10) -0.0226(6) 0.0870(5) 0.139(4) Uani 1 1 d . . . . .
C66 C 0.7258(9) -0.0090(5) 0.1175(4) 0.128(3) Uani 1 1 d . . . . .
H66 H 0.694384 -0.063741 0.131239 0.154 Uiso 1 1 calc R U . . .
C67 C 0.6874(7) 0.0808(5) 0.1296(3) 0.107(3) Uani 1 1 d . . . . .
C68 C 0.8620(8) 0.2422(6) 0.0572(4) 0.130(2) Uani 1 1 d . U . . .
H68A H 0.804590 0.260759 0.019698 0.156 Uiso 1 1 calc R U . . .
H68B H 0.881680 0.296859 0.097269 0.156 Uiso 1 1 calc R U . . .
C69 C 1.0037(11) 0.3221(9) 0.0185(6) 0.178(3) Uani 1 1 d . U . . .
H69A H 1.023932 0.374789 0.059856 0.213 Uiso 1 1 calc R U . . .
H69B H 1.071035 0.310385 0.006250 0.213 Uiso 1 1 calc R U . . .
C70 C 0.9295(12) 0.3534(11) -0.0364(8) 0.190(4) Uani 1 1 d . U . . .
C71 C 0.8736(12) 0.3858(11) -0.0746(8) 0.197(5) Uani 1 1 d . U . . .
H71 H 0.824891 0.414068 -0.107955 0.237 Uiso 1 1 calc R U . . .
C72 C 0.8439(10) -0.1221(6) 0.0726(6) 0.202(6) Uani 1 1 d . . . . .
H72A H 0.909779 -0.114069 0.058212 0.243 Uiso 1 1 calc R U . . .
H72B H 0.785997 -0.166038 0.035951 0.243 Uiso 1 1 calc R U . . .
H72C H 0.860138 -0.150427 0.114487 0.243 Uiso 1 1 calc R U . . .
C73 C 0.5998(9) 0.0921(6) 0.1654(4) 0.132(3) Uani 1 1 d . . . . .
H73A H 0.630263 0.084315 0.213787 0.159 Uiso 1 1 calc R U . . .
H73B H 0.579810 0.159317 0.165817 0.159 Uiso 1 1 calc R U . . .
C74 C 0.4381(7) 0.0497(5) 0.0747(4) 0.117(3) Uani 1 1 d . . . . .
H74A H 0.382763 -0.006994 0.048019 0.140 Uiso 1 1 calc R U . . .
H74B H 0.483536 0.066509 0.045553 0.140 Uiso 1 1 calc R U . . .
C75 C 0.3842(8) 0.1306(7) 0.0902(5) 0.131(3) Uani 1 1 d . . . . .
C76 C 0.3361(11) 0.1972(8) 0.1038(7) 0.188(5) Uani 1 1 d . . . . .
H76 H 0.297907 0.249886 0.114615 0.226 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 1.057(3) 2_766 ?
Zn1 N1 2.021(4) 2_766 ?
Zn1 N3 2.042(4) . ?
Zn1 N3 2.051(4) 2_766 ?
Zn1 N1 2.083(4) . ?
Zn1 C41 2.246(13) 2_866 ?
Zn1 H41 1.522(14) 2_866 ?
O2 C4 1.376(6) . ?
O2 C17 1.430(7) . ?
O3 C24 1.413(10) . ?
O3 C23 1.417(10) . ?
O5 C32 1.392(7) . ?
O5 C5 1.394(5) . ?
O6 C38 1.403(8) . ?
O6 C39 1.405(9) . ?
O7 C43 1.375(10) . ?
O7 C44 1.446(14) . ?
O8 C16 1.372(5) . ?
O8 C47 1.421(6) . ?
O9 C53 1.408(8) . ?
O9 C54 1.421(9) . ?
O10 C58 1.409(11) . ?
O10 C59 1.524(13) . ?
O11 C15 1.375(5) . ?
O11 C62 1.399(6) . ?
O12 C68 1.420(11) . ?
O12 C69 1.524(13) . ?
O13 C74 1.390(8) . ?
O13 C73 1.423(10) . ?
N1 C8 1.368(5) . ?
N1 C1 1.378(6) . ?
N2 C9 1.340(6) . ?
N2 C8 1.352(6) . ?
N3 C12 1.372(6) . ?
N3 C9 1.381(6) 2_766 ?
N4 C12 1.328(6) . ?
N4 C1 1.328(6) . ?
O4 C28 1.399(8) . ?
O4 C29 1.399(8) . ?
C1 C2 1.461(6) . ?
C2 C7 1.380(6) . ?
C2 C3 1.402(7) . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(7) . ?
C5 C6 1.375(7) . ?
C6 C7 1.399(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.453(6) . ?
C9 C10 1.453(6) . ?
C10 C13 1.379(6) 2_766 ?
C10 C11 1.415(6) . ?
C11 C16 1.372(7) 2_766 ?
C11 H11 0.9500 . ?
C12 C13 1.475(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(7) . ?
C17 C22 1.369(11) . ?
C17 C18 1.409(10) . ?
C18 C19 1.400(9) . ?
C18 C23 1.475(11) . ?
C19 C20 1.323(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(12) . ?
C20 C27 1.599(10) . ?
C21 C22 1.359(11) . ?
C21 H21 0.9500 . ?
C22 C28 1.579(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.437(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.189(11) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C30 1.228(8) . ?
C31 H31 0.9500 . ?
C30 C29 1.497(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 C33 1.344(11) . ?
C32 C37 1.435(12) . ?
C33 C34 1.395(11) . ?
C33 C38 1.481(13) . ?
C34 C35 1.438(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.357(15) . ?
C35 C42 1.511(10) . ?
C36 C37 1.390(12) . ?
C36 H36 0.9500 . ?
C37 C43 1.503(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 C40 1.277(8) . ?
C41 H41 0.9500 . ?
C40 C39 1.497(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.473(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.239(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.353(10) . ?
C47 C52 1.375(9) . ?
C48 C49 1.376(8) . ?
C48 C53 1.562(12) . ?
C49 C50 1.418(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.336(9) . ?
C50 C57 1.527(7) . ?
C51 C52 1.430(8) . ?
C51 H51 0.9500 . ?
C52 C58 1.449(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C56 C55 1.244(8) . ?
C56 H56 0.9500 . ?
C55 C54 1.507(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.383(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.198(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.367(11) . ?
C62 C67 1.414(11) . ?
C63 C64 1.419(10) . ?
C63 C68 1.513(12) . ?
C64 C65 1.381(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.368(14) . ?
C65 C72 1.520(10) . ?
C66 C67 1.395(10) . ?
C66 H66 0.9500 . ?
C67 C73 1.520(12) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.412(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.088(15) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.413(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.199(13) . ?
C76 H76 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Zn1 N1 78.3(2) 2_766 2_766 ?
Zn1 Zn1 N3 75.5(2) 2_766 . ?
N1 Zn1 N3 86.63(17) 2_766 . ?
Zn1 Zn1 N3 74.6(2) 2_766 2_766 ?
N1 Zn1 N3 87.39(17) 2_766 2_766 ?
N3 Zn1 N3 150.07(9) . 2_766 ?
Zn1 Zn1 N1 71.9(2) 2_766 . ?
N1 Zn1 N1 150.20(9) 2_766 . ?
N3 Zn1 N1 85.99(16) . . ?
N3 Zn1 N1 84.78(15) 2_766 . ?
Zn1 Zn1 C41 176.2(5) 2_766 2_866 ?
N1 Zn1 C41 99.1(5) 2_766 2_866 ?
N3 Zn1 C41 101.6(4) . 2_866 ?
N3 Zn1 C41 108.3(4) 2_766 2_866 ?
N1 Zn1 C41 110.7(5) . 2_866 ?
Zn1 Zn1 H41 161.3(6) 2_766 2_866 ?
N1 Zn1 H41 115.3(7) 2_766 2_866 ?
N3 Zn1 H41 91.9(6) . 2_866 ?
N3 Zn1 H41 117.0(6) 2_766 2_866 ?
N1 Zn1 H41 93.8(7) . 2_866 ?
C41 Zn1 H41 19.1(2) 2_866 2_866 ?
C4 O2 C17 115.5(4) . . ?
C24 O3 C23 113.7(6) . . ?
C32 O5 C5 117.8(4) . . ?
C38 O6 C39 112.1(10) . . ?
C43 O7 C44 107.8(10) . . ?
C16 O8 C47 118.8(4) . . ?
C53 O9 C54 118.6(10) . . ?
C58 O10 C59 104.9(9) . . ?
C15 O11 C62 118.7(4) . . ?
C68 O12 C69 112.0(8) . . ?
C74 O13 C73 111.8(6) . . ?
C8 N1 C1 108.4(4) . . ?
C8 N1 Zn1 125.7(3) . 2_766 ?
C1 N1 Zn1 124.3(3) . 2_766 ?
C8 N1 Zn1 124.0(3) . . ?
C1 N1 Zn1 123.5(3) . . ?
Zn1 N1 Zn1 29.80(9) 2_766 . ?
C9 N2 C8 123.1(4) . . ?
C12 N3 C9 108.5(4) . 2_766 ?
C12 N3 Zn1 125.0(3) . . ?
C9 N3 Zn1 125.6(3) 2_766 . ?
C12 N3 Zn1 121.5(3) . 2_766 ?
C9 N3 Zn1 124.5(3) 2_766 2_766 ?
Zn1 N3 Zn1 29.93(9) . 2_766 ?
C12 N4 C1 124.3(4) . . ?
C28 O4 C29 102.8(12) . . ?
N4 C1 N1 126.9(4) . . ?
N4 C1 C2 124.7(4) . . ?
N1 C1 C2 108.3(4) . . ?
C7 C2 C3 121.4(4) . . ?
C7 C2 C1 107.3(4) . . ?
C3 C2 C1 131.3(4) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
O2 C4 C3 123.9(4) . . ?
O2 C4 C5 115.8(4) . . ?
C3 C4 C5 120.1(5) . . ?
C6 C5 O5 123.4(4) . . ?
C6 C5 C4 122.1(4) . . ?
O5 C5 C4 114.4(4) . . ?
C5 C6 C7 117.4(4) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C7 C6 120.8(4) . . ?
C2 C7 C8 106.5(4) . . ?
C6 C7 C8 132.7(4) . . ?
N2 C8 N1 127.5(4) . . ?
N2 C8 C7 123.0(4) . . ?
N1 C8 C7 109.5(4) . . ?
N2 C9 N3 126.8(4) . 2_766 ?
N2 C9 C10 124.3(4) . . ?
N3 C9 C10 108.7(4) 2_766 . ?
C13 C10 C11 120.7(4) 2_766 . ?
C13 C10 C9 107.4(4) 2_766 . ?
C11 C10 C9 131.7(4) . . ?
C16 C11 C10 117.2(4) 2_766 . ?
C16 C11 H11 121.4 2_766 . ?
C10 C11 H11 121.4 . . ?
N4 C12 N3 128.2(4) . . ?
N4 C12 C13 123.2(4) . . ?
N3 C12 C13 108.6(4) . . ?
C10 C13 C14 122.6(4) 2_766 . ?
C10 C13 C12 106.4(4) 2_766 . ?
C14 C13 C12 131.1(4) . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
O11 C15 C14 124.8(4) . . ?
O11 C15 C16 113.9(4) . . ?
C14 C15 C16 121.2(4) . . ?
C11 C16 O8 124.5(4) 2_766 . ?
C11 C16 C15 121.3(4) 2_766 . ?
O8 C16 C15 114.1(4) . . ?
C22 C17 C18 121.2(6) . . ?
C22 C17 O2 123.0(7) . . ?
C18 C17 O2 115.2(7) . . ?
C19 C18 C17 115.7(8) . . ?
C19 C18 C23 124.4(7) . . ?
C17 C18 C23 119.7(6) . . ?
C20 C19 C18 123.1(8) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C19 C20 C21 118.9(7) . . ?
C19 C20 C27 120.6(8) . . ?
C21 C20 C27 120.6(9) . . ?
C22 C21 C20 122.2(9) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C17 118.4(9) . . ?
C21 C22 C28 123.1(9) . . ?
C17 C22 C28 118.0(8) . . ?
O3 C23 C18 111.3(7) . . ?
O3 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
O3 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
O3 C24 C25 108.7(8) . . ?
O3 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
O3 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C24 178.4(10) . . ?
C25 C26 H26 180.0 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C31 H31 180.0 . . ?
C31 C30 C29 176(2) . . ?
O4 C29 C30 103.8(13) . . ?
O4 C29 H29A 111.0 . . ?
C30 C29 H29A 111.0 . . ?
O4 C29 H29B 111.0 . . ?
C30 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
O4 C28 C22 113.1(10) . . ?
O4 C28 H28A 109.0 . . ?
C22 C28 H28A 109.0 . . ?
O4 C28 H28B 109.0 . . ?
C22 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C33 C32 O5 119.4(7) . . ?
C33 C32 C37 122.3(7) . . ?
O5 C32 C37 118.3(8) . . ?
C32 C33 C34 121.2(9) . . ?
C32 C33 C38 117.0(8) . . ?
C34 C33 C38 121.5(10) . . ?
C33 C34 C35 117.7(10) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
C36 C35 C34 119.7(8) . . ?
C36 C35 C42 119.5(12) . . ?
C34 C35 C42 120.9(12) . . ?
C35 C36 C37 123.4(10) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C32 115.6(10) . . ?
C36 C37 C43 123.2(10) . . ?
C32 C37 C43 120.9(8) . . ?
O6 C38 C33 108.9(9) . . ?
O6 C38 H38A 109.9 . . ?
C33 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C33 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C41 Zn1 148.3(16) . 2_866 ?
C40 C41 H41 180.0 . . ?
Zn1 C41 H41 31.7 2_866 . ?
C41 C40 C39 164.8(19) . . ?
O6 C39 C40 107.6(13) . . ?
O6 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O6 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C37 101.7(8) . . ?
O7 C43 H43A 111.4 . . ?
C37 C43 H43A 111.4 . . ?
O7 C43 H43B 111.4 . . ?
C37 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
O7 C44 C45 109.7(12) . . ?
O7 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
O7 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 172.7(15) . . ?
C45 C46 H46 180.0 . . ?
C48 C47 C52 123.6(5) . . ?
C48 C47 O8 119.0(7) . . ?
C52 C47 O8 117.1(6) . . ?
C47 C48 C49 120.2(7) . . ?
C47 C48 C53 120.5(6) . . ?
C49 C48 C53 119.3(8) . . ?
C48 C49 C50 119.0(7) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C51 C50 C49 119.0(6) . . ?
C51 C50 C57 124.3(8) . . ?
C49 C50 C57 116.6(7) . . ?
C50 C51 C52 123.1(7) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C47 C52 C51 115.1(6) . . ?
C47 C52 C58 123.0(7) . . ?
C51 C52 C58 121.7(8) . . ?
O9 C53 C48 114.6(8) . . ?
O9 C53 H53A 108.6 . . ?
C48 C53 H53A 108.6 . . ?
O9 C53 H53B 108.6 . . ?
C48 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C55 C56 H56 180.0 . . ?
C56 C55 C54 173(2) . . ?
O9 C54 C55 105.6(14) . . ?
O9 C54 H54A 110.6 . . ?
C55 C54 H54A 110.6 . . ?
O9 C54 H54B 110.6 . . ?
C55 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O10 C58 C52 112.7(8) . . ?
O10 C58 H58A 109.1 . . ?
C52 C58 H58A 109.1 . . ?
O10 C58 H58B 109.1 . . ?
C52 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 O10 123.8(12) . . ?
C60 C59 H59A 106.4 . . ?
O10 C59 H59A 106.4 . . ?
C60 C59 H59B 106.4 . . ?
O10 C59 H59B 106.4 . . ?
H59A C59 H59B 106.5 . . ?
C61 C60 C59 177.5(18) . . ?
C60 C61 H61 180.0 . . ?
C63 C62 O11 117.0(7) . . ?
C63 C62 C67 123.7(6) . . ?
O11 C62 C67 119.2(7) . . ?
C62 C63 C64 117.0(9) . . ?
C62 C63 C68 116.9(6) . . ?
C64 C63 C68 126.1(9) . . ?
C65 C64 C63 121.7(10) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C66 C65 C64 118.4(7) . . ?
C66 C65 C72 122.4(12) . . ?
C64 C65 C72 119.2(12) . . ?
C65 C66 C67 123.7(9) . . ?
C65 C66 H66 118.2 . . ?
C67 C66 H66 118.2 . . ?
C66 C67 C62 115.5(9) . . ?
C66 C67 C73 121.3(9) . . ?
C62 C67 C73 123.2(7) . . ?
O12 C68 C63 111.9(8) . . ?
O12 C68 H68A 109.2 . . ?
C63 C68 H68A 109.2 . . ?
O12 C68 H68B 109.2 . . ?
C63 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C70 C69 O12 111.9(11) . . ?
C70 C69 H69A 109.2 . . ?
O12 C69 H69A 109.2 . . ?
C70 C69 H69B 109.2 . . ?
O12 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 C69 173.2(19) . . ?
C70 C71 H71 180.0 . . ?
C65 C72 H72A 109.5 . . ?
C65 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C65 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O13 C73 C67 113.1(7) . . ?
O13 C73 H73A 109.0 . . ?
C67 C73 H73A 109.0 . . ?
O13 C73 H73B 109.0 . . ?
C67 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
O13 C74 C75 112.6(7) . . ?
O13 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
O13 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 177.8(12) . . ?
C75 C76 H76 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N4 C1 N1 0.7(10) . . . . ?
C12 N4 C1 C2 -177.4(6) . . . . ?
C8 N1 C1 N4 -179.1(6) . . . . ?
Zn1 N1 C1 N4 14.9(9) 2_766 . . . ?
Zn1 N1 C1 N4 -21.2(9) . . . . ?
C8 N1 C1 C2 -0.8(7) . . . . ?
Zn1 N1 C1 C2 -166.8(4) 2_766 . . . ?
Zn1 N1 C1 C2 157.1(4) . . . . ?
N4 C1 C2 C7 179.3(6) . . . . ?
N1 C1 C2 C7 0.9(7) . . . . ?
N4 C1 C2 C3 0.8(11) . . . . ?
N1 C1 C2 C3 -177.6(6) . . . . ?
C7 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 177.5(6) . . . . ?
C17 O2 C4 C3 23.0(10) . . . . ?
C17 O2 C4 C5 -161.4(6) . . . . ?
C2 C3 C4 O2 179.2(6) . . . . ?
C2 C3 C4 C5 3.8(10) . . . . ?
C32 O5 C5 C6 -11.0(10) . . . . ?
C32 O5 C5 C4 165.7(7) . . . . ?
O2 C4 C5 C6 178.6(6) . . . . ?
C3 C4 C5 C6 -5.7(10) . . . . ?
O2 C4 C5 O5 1.8(9) . . . . ?
C3 C4 C5 O5 177.5(6) . . . . ?
O5 C5 C6 C7 -179.4(6) . . . . ?
C4 C5 C6 C7 4.2(10) . . . . ?
C3 C2 C7 C6 -0.6(10) . . . . ?
C1 C2 C7 C6 -179.2(6) . . . . ?
C3 C2 C7 C8 178.0(6) . . . . ?
C1 C2 C7 C8 -0.6(7) . . . . ?
C5 C6 C7 C2 -1.1(9) . . . . ?
C5 C6 C7 C8 -179.2(6) . . . . ?
C9 N2 C8 N1 -3.7(10) . . . . ?
C9 N2 C8 C7 175.1(6) . . . . ?
C1 N1 C8 N2 179.3(6) . . . . ?
Zn1 N1 C8 N2 -14.9(9) 2_766 . . . ?
Zn1 N1 C8 N2 21.6(9) . . . . ?
C1 N1 C8 C7 0.4(7) . . . . ?
Zn1 N1 C8 C7 166.1(4) 2_766 . . . ?
Zn1 N1 C8 C7 -157.4(4) . . . . ?
C2 C7 C8 N2 -178.8(6) . . . . ?
C6 C7 C8 N2 -0.5(11) . . . . ?
C2 C7 C8 N1 0.2(7) . . . . ?
C6 C7 C8 N1 178.5(6) . . . . ?
C8 N2 C9 N3 5.6(10) . . . 2_766 ?
C8 N2 C9 C10 -178.7(6) . . . . ?
N2 C9 C10 C13 177.6(6) . . . 2_766 ?
N3 C9 C10 C13 -6.0(7) 2_766 . . 2_766 ?
N2 C9 C10 C11 2.6(11) . . . . ?
N3 C9 C10 C11 179.0(6) 2_766 . . . ?
C13 C10 C11 C16 -0.1(10) 2_766 . . 2_766 ?
C9 C10 C11 C16 174.3(7) . . . 2_766 ?
C1 N4 C12 N3 5.2(11) . . . . ?
C1 N4 C12 C13 -175.2(6) . . . . ?
C9 N3 C12 N4 -179.6(6) 2_766 . . . ?
Zn1 N3 C12 N4 11.1(9) . . . . ?
Zn1 N3 C12 N4 -24.7(9) 2_766 . . . ?
C9 N3 C12 C13 0.7(7) 2_766 . . . ?
Zn1 N3 C12 C13 -168.6(4) . . . . ?
Zn1 N3 C12 C13 155.6(4) 2_766 . . . ?
N4 C12 C13 C10 -176.7(6) . . . 2_766 ?
N3 C12 C13 C10 3.1(7) . . . 2_766 ?
N4 C12 C13 C14 2.4(11) . . . . ?
N3 C12 C13 C14 -177.8(7) . . . . ?
C10 C13 C14 C15 -1.5(10) 2_766 . . . ?
C12 C13 C14 C15 179.6(6) . . . . ?
C62 O11 C15 C14 2.4(10) . . . . ?
C62 O11 C15 C16 -178.5(7) . . . . ?
C13 C14 C15 O11 -177.8(6) . . . . ?
C13 C14 C15 C16 3.2(10) . . . . ?
C47 O8 C16 C11 23.4(10) . . . 2_766 ?
C47 O8 C16 C15 -159.2(6) . . . . ?
O11 C15 C16 C11 177.4(6) . . . 2_766 ?
C14 C15 C16 C11 -3.4(11) . . . 2_766 ?
O11 C15 C16 O8 0.0(9) . . . . ?
C14 C15 C16 O8 179.1(6) . . . . ?
C4 O2 C17 C22 84.3(8) . . . . ?
C4 O2 C17 C18 -104.7(6) . . . . ?
C22 C17 C18 C19 -7.5(9) . . . . ?
O2 C17 C18 C19 -178.6(5) . . . . ?
C22 C17 C18 C23 177.4(7) . . . . ?
O2 C17 C18 C23 6.3(9) . . . . ?
C17 C18 C19 C20 4.3(11) . . . . ?
C23 C18 C19 C20 179.2(8) . . . . ?
C18 C19 C20 C21 1.4(12) . . . . ?
C18 C19 C20 C27 -179.9(7) . . . . ?
C19 C20 C21 C22 -4.4(13) . . . . ?
C27 C20 C21 C22 176.9(8) . . . . ?
C20 C21 C22 C17 1.3(13) . . . . ?
C20 C21 C22 C28 173.1(8) . . . . ?
C18 C17 C22 C21 4.8(11) . . . . ?
O2 C17 C22 C21 175.3(6) . . . . ?
C18 C17 C22 C28 -167.3(7) . . . . ?
O2 C17 C22 C28 3.1(10) . . . . ?
C24 O3 C23 C18 174.3(7) . . . . ?
C19 C18 C23 O3 -8.2(11) . . . . ?
C17 C18 C23 O3 166.5(6) . . . . ?
C23 O3 C24 C25 164.6(8) . . . . ?
C28 O4 C29 C30 -74.2(15) . . . . ?
C29 O4 C28 C22 -73.6(13) . . . . ?
C21 C22 C28 O4 115.8(10) . . . . ?
C17 C22 C28 O4 -72.4(12) . . . . ?
C5 O5 C32 C33 -94.3(7) . . . . ?
C5 O5 C32 C37 88.6(7) . . . . ?
O5 C32 C33 C34 179.3(6) . . . . ?
C37 C32 C33 C34 -3.7(11) . . . . ?
O5 C32 C33 C38 -6.1(10) . . . . ?
C37 C32 C33 C38 170.9(8) . . . . ?
C32 C33 C34 C35 3.3(11) . . . . ?
C38 C33 C34 C35 -171.1(9) . . . . ?
C33 C34 C35 C36 -1.7(12) . . . . ?
C33 C34 C35 C42 179.6(7) . . . . ?
C34 C35 C36 C37 0.4(13) . . . . ?
C42 C35 C36 C37 179.2(7) . . . . ?
C35 C36 C37 C32 -0.6(11) . . . . ?
C35 C36 C37 C43 -174.9(8) . . . . ?
C33 C32 C37 C36 2.3(10) . . . . ?
O5 C32 C37 C36 179.3(5) . . . . ?
C33 C32 C37 C43 176.7(7) . . . . ?
O5 C32 C37 C43 -6.3(9) . . . . ?
C39 O6 C38 C33 158.7(12) . . . . ?
C32 C33 C38 O6 165.9(9) . . . . ?
C34 C33 C38 O6 -19.5(14) . . . . ?
Zn1 C41 C40 C39 -116(7) 2_866 . . . ?
C38 O6 C39 C40 169.9(13) . . . . ?
C41 C40 C39 O6 -78(8) . . . . ?
C44 O7 C43 C37 -177.9(9) . . . . ?
C36 C37 C43 O7 -84.5(10) . . . . ?
C32 C37 C43 O7 101.5(8) . . . . ?
C43 O7 C44 C45 -55.8(13) . . . . ?
C16 O8 C47 C48 -102.1(7) . . . . ?
C16 O8 C47 C52 84.6(6) . . . . ?
C52 C47 C48 C49 -0.6(9) . . . . ?
O8 C47 C48 C49 -173.4(5) . . . . ?
C52 C47 C48 C53 177.2(6) . . . . ?
O8 C47 C48 C53 4.3(9) . . . . ?
C47 C48 C49 C50 0.9(9) . . . . ?
C53 C48 C49 C50 -176.9(6) . . . . ?
C48 C49 C50 C51 -0.6(8) . . . . ?
C48 C49 C50 C57 180.0(5) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C57 C50 C51 C52 179.4(5) . . . . ?
C48 C47 C52 C51 0.0(8) . . . . ?
O8 C47 C52 C51 172.9(4) . . . . ?
C48 C47 C52 C58 -174.8(6) . . . . ?
O8 C47 C52 C58 -1.9(8) . . . . ?
C50 C51 C52 C47 0.3(8) . . . . ?
C50 C51 C52 C58 175.2(6) . . . . ?
C54 O9 C53 C48 -131.5(12) . . . . ?
C47 C48 C53 O9 167.4(8) . . . . ?
C49 C48 C53 O9 -14.8(12) . . . . ?
C53 O9 C54 C55 56.3(17) . . . . ?
C59 O10 C58 C52 81.4(9) . . . . ?
C47 C52 C58 O10 -147.6(7) . . . . ?
C51 C52 C58 O10 37.9(10) . . . . ?
C58 O10 C59 C60 70.4(15) . . . . ?
C15 O11 C62 C63 -98.6(7) . . . . ?
C15 O11 C62 C67 85.7(7) . . . . ?
O11 C62 C63 C64 -176.3(5) . . . . ?
C67 C62 C63 C64 -0.8(9) . . . . ?
O11 C62 C63 C68 4.7(8) . . . . ?
C67 C62 C63 C68 -179.8(5) . . . . ?
C62 C63 C64 C65 1.0(10) . . . . ?
C68 C63 C64 C65 179.8(7) . . . . ?
C63 C64 C65 C66 -0.6(11) . . . . ?
C63 C64 C65 C72 177.7(6) . . . . ?
C64 C65 C66 C67 0.1(12) . . . . ?
C72 C65 C66 C67 -178.2(6) . . . . ?
C65 C66 C67 C62 0.1(10) . . . . ?
C65 C66 C67 C73 -178.4(7) . . . . ?
C63 C62 C67 C66 0.3(8) . . . . ?
O11 C62 C67 C66 175.7(5) . . . . ?
C63 C62 C67 C73 178.8(6) . . . . ?
O11 C62 C67 C73 -5.8(8) . . . . ?
C69 O12 C68 C63 -177.4(7) . . . . ?
C62 C63 C68 O12 171.0(6) . . . . ?
C64 C63 C68 O12 -7.9(10) . . . . ?
C68 O12 C69 C70 -62.4(13) . . . . ?
C74 O13 C73 C67 -78.5(8) . . . . ?
C66 C67 C73 O13 -54.3(8) . . . . ?
C62 C67 C73 O13 127.3(6) . . . . ?
C73 O13 C74 C75 -72.5(10) . . . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_solve1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1915922'
loop_
_audit_author_name
_audit_author_address
'Saad Makhseed'
;Kuwait University
Kuwait
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N4 O6'
_chemical_formula_weight         614.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8709(4)
_cell_length_b                   15.6947(4)
_cell_length_c                   16.5272(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.507(2)
_cell_angle_gamma                90
_cell_volume                     3335.38(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3693
_cell_measurement_theta_min      3.8859
_cell_measurement_theta_max      52.3172

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_source_type              'Incoatec Cu-ImS'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_device_type  'Bruker X8 Prospector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28049
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.264
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_full        66.617
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5828
_reflns_number_gt                2669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5828
_refine_ls_number_parameters     417
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.1979
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.2462(2) 0.6567(2) 0.21275(18) 0.0851(9) Uani 1 1 d . . . . .
O4 O 0.0235(2) 0.63047(16) 0.16577(14) 0.0675(7) Uani 1 1 d . . . . .
O2 O 0.3406(3) 0.5148(2) 0.0360(2) 0.1221(14) Uani 1 1 d . . . . .
N3 N 0.1384(3) 0.75381(19) 0.01333(18) 0.0655(9) Uani 1 1 d . . . . .
O3 O -0.0678(2) 0.67201(18) -0.06976(18) 0.0806(8) Uani 1 1 d . . . . .
C5 C 0.1009(3) 0.6902(2) 0.0532(2) 0.0578(9) Uani 1 1 d . . . . .
O1 O 0.1100(2) 0.60960(16) 0.02705(14) 0.0682(7) Uani 1 1 d . . . . .
C7 C 0.1446(3) 0.5974(2) -0.0532(2) 0.0617(10) Uani 1 1 d . . . . .
C36 C -0.3871(7) 0.6515(8) 0.1016(6) 0.211(4) Uani 1 1 d . U . . .
H36 H -0.399493 0.636057 0.047666 0.254 Uiso 1 1 calc R U . . .
C32 C 0.3468(5) 0.8518(5) 0.1873(4) 0.125(2) Uani 1 1 d . . . . .
H32 H 0.363327 0.901594 0.160241 0.149 Uiso 1 1 calc R U . . .
C31 C 0.3263(4) 0.7897(4) 0.2211(3) 0.0976(16) Uani 1 1 d . . . . .
C30 C 0.2981(4) 0.7149(4) 0.2651(3) 0.1033(16) Uani 1 1 d . . . . .
H30A H 0.360165 0.688524 0.289199 0.124 Uiso 1 1 calc R U . . .
H30B H 0.253271 0.730668 0.308298 0.124 Uiso 1 1 calc R U . . .
C29 C 0.2046(4) 0.5870(3) 0.2549(3) 0.0906(14) Uani 1 1 d . . . . .
H29A H 0.256104 0.567209 0.295181 0.109 Uiso 1 1 calc R U . . .
H29B H 0.190725 0.540752 0.216988 0.109 Uiso 1 1 calc R U . . .
C27 C 0.1071(3) 0.6082(3) 0.2957(2) 0.0766(12) Uani 1 1 d . . . . .
C22 C 0.0170(3) 0.6336(3) 0.2515(2) 0.0651(10) Uani 1 1 d . . . . .
C6 C 0.0534(3) 0.7015(2) 0.1282(2) 0.0579(9) Uani 1 1 d . . . . .
C8 C 0.2494(3) 0.5928(2) -0.0656(2) 0.0690(11) Uani 1 1 d . . . . .
C14 C 0.3292(4) 0.5986(3) 0.0033(3) 0.0890(14) Uani 1 1 d . . . . .
H14A H 0.394979 0.618768 -0.015912 0.107 Uiso 1 1 calc R U . . .
H14B H 0.306272 0.637726 0.044316 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4027(5) 0.5077(4) 0.1026(3) 0.1116(18) Uani 1 1 d . . . . .
H15A H 0.373838 0.540115 0.146243 0.134 Uiso 1 1 calc R U . . .
H15B H 0.470592 0.531067 0.092214 0.134 Uiso 1 1 calc R U . . .
C16 C 0.4136(4) 0.4193(4) 0.1267(3) 0.0903(14) Uani 1 1 d . . . . .
C17 C 0.4311(4) 0.3507(5) 0.1458(4) 0.119(2) Uani 1 1 d . . . . .
H17 H 0.445285 0.294838 0.161338 0.142 Uiso 1 1 calc R U . . .
C26 C 0.0999(4) 0.6054(3) 0.3794(3) 0.0964(15) Uani 1 1 d . . . . .
H26 H 0.157938 0.588469 0.410909 0.116 Uiso 1 1 calc R U . . .
C25 C 0.0126(5) 0.6263(4) 0.4168(3) 0.1048(18) Uani 1 1 d . . . . .
C28 C 0.0070(6) 0.6238(5) 0.5093(3) 0.162(3) Uani 1 1 d . . . . .
H28A H -0.061604 0.606952 0.523432 0.243 Uiso 1 1 calc R U . . .
H28B H 0.022262 0.679270 0.531146 0.243 Uiso 1 1 calc R U . . .
H28C H 0.056802 0.583484 0.531219 0.243 Uiso 1 1 calc R U . . .
C24 C -0.0736(4) 0.6504(4) 0.3710(3) 0.1033(17) Uani 1 1 d . . . . .
H24 H -0.133953 0.664672 0.396739 0.124 Uiso 1 1 calc R U . . .
C23 C -0.0734(3) 0.6541(3) 0.2859(3) 0.0800(13) Uani 1 1 d . . . . .
C3 C 0.1246(3) 0.8318(2) 0.0463(2) 0.0640(10) Uani 1 1 d . . . . .
C4 C 0.0748(3) 0.8435(2) 0.1167(2) 0.0621(10) Uani 1 1 d . . . . .
C2 C 0.0588(4) 0.9270(3) 0.1480(3) 0.0806(12) Uani 1 1 d . . . . .
N1 N 0.0477(4) 0.9951(3) 0.1704(3) 0.1176(15) Uani 1 1 d . . . . .
N4 N 0.0396(2) 0.7763(2) 0.15942(18) 0.0635(8) Uani 1 1 d . . . . .
C1 C 0.1704(4) 0.9022(3) 0.0056(3) 0.0894(14) Uani 1 1 d . . . . .
N2 N 0.2092(5) 0.9587(3) -0.0231(3) 0.1302(19) Uani 1 1 d . . . . .
C9 C 0.2780(4) 0.5781(3) -0.1445(3) 0.0812(12) Uani 1 1 d . . . . .
H9 H 0.348357 0.574945 -0.154871 0.097 Uiso 1 1 calc R U . . .
C10 C 0.2057(4) 0.5679(3) -0.2084(3) 0.0802(13) Uani 1 1 d . . . . .
C13 C 0.2413(5) 0.5537(4) -0.2936(3) 0.118(2) Uani 1 1 d . . . . .
H13A H 0.235343 0.494384 -0.307076 0.177 Uiso 1 1 calc R U . . .
H13B H 0.312484 0.571283 -0.296546 0.177 Uiso 1 1 calc R U . . .
H13C H 0.198635 0.586566 -0.331098 0.177 Uiso 1 1 calc R U . . .
C11 C 0.1028(4) 0.5704(3) -0.1907(2) 0.0775(13) Uani 1 1 d . . . . .
H11 H 0.053346 0.561751 -0.232682 0.093 Uiso 1 1 calc R U . . .
C12 C 0.0682(3) 0.5851(2) -0.1134(2) 0.0658(10) Uani 1 1 d . . . . .
C18 C -0.0431(3) 0.5885(3) -0.0960(3) 0.0781(12) Uani 1 1 d . . . . .
H18A H -0.084946 0.574303 -0.144369 0.094 Uiso 1 1 calc R U . . .
H18B H -0.058120 0.547512 -0.054181 0.094 Uiso 1 1 calc R U . . .
C19 C -0.1607(3) 0.6765(3) -0.0281(3) 0.0875(14) Uani 1 1 d . . . . .
H19A H -0.157636 0.637594 0.017620 0.105 Uiso 1 1 calc R U . . .
H19B H -0.219282 0.660594 -0.063790 0.105 Uiso 1 1 calc R U . . .
C20 C -0.1728(4) 0.7629(4) -0.0002(3) 0.0899(14) Uani 1 1 d . . . . .
C21 C -0.1790(4) 0.8321(4) 0.0218(3) 0.1069(17) Uani 1 1 d . . . . .
H21 H -0.184030 0.888153 0.039490 0.128 Uiso 1 1 calc R U . . .
C33 C -0.1678(4) 0.6808(4) 0.2348(3) 0.1094(17) Uani 1 1 d . U . . .
H33A H -0.162526 0.740417 0.220034 0.131 Uiso 1 1 calc R U . . .
H33B H -0.173237 0.647173 0.185578 0.131 Uiso 1 1 calc R U . . .
O6 O -0.2554(3) 0.6677(3) 0.2808(3) 0.1499(15) Uani 1 1 d . U . . .
C34 C -0.3542(5) 0.6960(5) 0.2455(5) 0.152(2) Uani 1 1 d . U . . .
H34A H -0.409454 0.674365 0.277889 0.182 Uiso 1 1 calc R U . . .
H34B H -0.356734 0.757712 0.247496 0.182 Uiso 1 1 calc R U . . .
C35 C -0.3721(6) 0.6703(5) 0.1673(5) 0.141(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C30 1.407(5) . ?
O5 C29 1.414(5) . ?
O4 C6 1.341(4) . ?
O4 C22 1.424(4) . ?
O2 C15 1.337(5) . ?
O2 C14 1.428(5) . ?
N3 C5 1.301(4) . ?
N3 C3 1.354(5) . ?
O3 C19 1.408(5) . ?
O3 C18 1.421(5) . ?
C5 O1 1.343(4) . ?
C5 C6 1.417(5) . ?
O1 C7 1.429(4) . ?
C7 C8 1.376(5) . ?
C7 C12 1.382(5) . ?
C36 C35 1.134(10) . ?
C36 H36 0.9300 . ?
C32 C31 1.159(7) . ?
C32 H32 0.9300 . ?
C31 C30 1.435(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 C27 1.489(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C27 C26 1.392(6) . ?
C27 C22 1.400(6) . ?
C22 C23 1.356(6) . ?
C6 N4 1.297(5) . ?
C8 C9 1.390(6) . ?
C8 C14 1.503(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.448(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.141(7) . ?
C17 H17 0.9300 . ?
C26 C25 1.347(7) . ?
C26 H26 0.9300 . ?
C25 C24 1.369(8) . ?
C25 C28 1.533(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 C23 1.407(6) . ?
C24 H24 0.9300 . ?
C23 C33 1.509(7) . ?
C3 C4 1.366(5) . ?
C3 C1 1.433(6) . ?
C4 N4 1.359(5) . ?
C4 C2 1.427(6) . ?
C2 N1 1.141(5) . ?
C1 N2 1.132(6) . ?
C9 C10 1.386(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(6) . ?
C10 C13 1.517(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9300 . ?
C12 C18 1.474(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.443(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.150(7) . ?
C21 H21 0.9300 . ?
C33 O6 1.402(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
O6 C34 1.445(7) . ?
C34 C35 1.363(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O5 C29 112.3(4) . . ?
C6 O4 C22 117.5(3) . . ?
C15 O2 C14 115.8(4) . . ?
C5 N3 C3 115.6(3) . . ?
C19 O3 C18 113.7(3) . . ?
N3 C5 O1 121.4(3) . . ?
N3 C5 C6 122.0(3) . . ?
O1 C5 C6 116.5(3) . . ?
C5 O1 C7 117.3(3) . . ?
C8 C7 C12 123.8(4) . . ?
C8 C7 O1 119.5(4) . . ?
C12 C7 O1 116.5(4) . . ?
C35 C36 H36 180.0 . . ?
C31 C32 H32 180.0 . . ?
C32 C31 C30 177.6(7) . . ?
O5 C30 C31 110.1(4) . . ?
O5 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
O5 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
O5 C29 C27 113.2(4) . . ?
O5 C29 H29A 108.9 . . ?
C27 C29 H29A 108.9 . . ?
O5 C29 H29B 108.9 . . ?
C27 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C26 C27 C22 116.0(5) . . ?
C26 C27 C29 122.5(5) . . ?
C22 C27 C29 121.5(4) . . ?
C23 C22 C27 123.7(4) . . ?
C23 C22 O4 120.9(4) . . ?
C27 C22 O4 115.2(4) . . ?
N4 C6 O4 121.4(3) . . ?
N4 C6 C5 122.2(3) . . ?
O4 C6 C5 116.4(3) . . ?
C7 C8 C9 116.8(4) . . ?
C7 C8 C14 121.7(4) . . ?
C9 C8 C14 121.4(4) . . ?
O2 C14 C8 106.7(4) . . ?
O2 C14 H14A 110.4 . . ?
C8 C14 H14A 110.4 . . ?
O2 C14 H14B 110.4 . . ?
C8 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
O2 C15 C16 110.7(5) . . ?
O2 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 174.2(6) . . ?
C16 C17 H17 180.0 . . ?
C25 C26 C27 122.8(5) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 C28 121.8(6) . . ?
C24 C25 C28 119.1(6) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C22 C23 C24 116.6(5) . . ?
C22 C23 C33 121.1(4) . . ?
C24 C23 C33 122.3(5) . . ?
N3 C3 C4 122.6(3) . . ?
N3 C3 C1 116.4(4) . . ?
C4 C3 C1 120.9(4) . . ?
N4 C4 C3 121.2(3) . . ?
N4 C4 C2 117.9(4) . . ?
C3 C4 C2 120.9(4) . . ?
N1 C2 C4 177.3(6) . . ?
C6 N4 C4 116.2(3) . . ?
N2 C1 C3 176.7(6) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 117.3(4) . . ?
C11 C10 C13 122.5(5) . . ?
C9 C10 C13 120.2(5) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 C12 123.5(4) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C7 C12 C11 116.0(4) . . ?
C7 C12 C18 121.4(4) . . ?
C11 C12 C18 122.5(4) . . ?
O3 C18 C12 109.0(3) . . ?
O3 C18 H18A 109.9 . . ?
C12 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
C12 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O3 C19 C20 108.0(4) . . ?
O3 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O3 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C21 C20 C19 177.8(6) . . ?
C20 C21 H21 180.0 . . ?
O6 C33 C23 107.7(4) . . ?
O6 C33 H33A 110.2 . . ?
C23 C33 H33A 110.2 . . ?
O6 C33 H33B 110.2 . . ?
C23 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C33 O6 C34 116.8(5) . . ?
C35 C34 O6 113.6(6) . . ?
C35 C34 H34A 108.8 . . ?
O6 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
O6 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 177.9(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N3 C5 O1 -179.6(3) . . . . ?
C3 N3 C5 C6 -3.1(5) . . . . ?
N3 C5 O1 C7 -11.5(5) . . . . ?
C6 C5 O1 C7 171.8(3) . . . . ?
C5 O1 C7 C8 87.8(4) . . . . ?
C5 O1 C7 C12 -96.4(4) . . . . ?
C29 O5 C30 C31 -172.1(4) . . . . ?
C30 O5 C29 C27 77.4(5) . . . . ?
O5 C29 C27 C26 -116.4(5) . . . . ?
O5 C29 C27 C22 62.6(5) . . . . ?
C26 C27 C22 C23 -0.4(6) . . . . ?
C29 C27 C22 C23 -179.5(4) . . . . ?
C26 C27 C22 O4 -175.9(4) . . . . ?
C29 C27 C22 O4 5.0(6) . . . . ?
C6 O4 C22 C23 92.1(5) . . . . ?
C6 O4 C22 C27 -92.3(4) . . . . ?
C22 O4 C6 N4 -25.6(5) . . . . ?
C22 O4 C6 C5 154.3(3) . . . . ?
N3 C5 C6 N4 3.8(6) . . . . ?
O1 C5 C6 N4 -179.5(3) . . . . ?
N3 C5 C6 O4 -176.1(3) . . . . ?
O1 C5 C6 O4 0.6(5) . . . . ?
C12 C7 C8 C9 2.5(6) . . . . ?
O1 C7 C8 C9 177.9(3) . . . . ?
C12 C7 C8 C14 -174.2(4) . . . . ?
O1 C7 C8 C14 1.2(6) . . . . ?
C15 O2 C14 C8 -174.9(4) . . . . ?
C7 C8 C14 O2 84.8(5) . . . . ?
C9 C8 C14 O2 -91.8(5) . . . . ?
C14 O2 C15 C16 -176.1(4) . . . . ?
C22 C27 C26 C25 -0.5(7) . . . . ?
C29 C27 C26 C25 178.6(5) . . . . ?
C27 C26 C25 C24 0.8(8) . . . . ?
C27 C26 C25 C28 -179.3(5) . . . . ?
C26 C25 C24 C23 -0.1(8) . . . . ?
C28 C25 C24 C23 179.9(5) . . . . ?
C27 C22 C23 C24 1.0(7) . . . . ?
O4 C22 C23 C24 176.2(4) . . . . ?
C27 C22 C23 C33 -179.9(4) . . . . ?
O4 C22 C23 C33 -4.7(7) . . . . ?
C25 C24 C23 C22 -0.7(7) . . . . ?
C25 C24 C23 C33 -179.8(5) . . . . ?
C5 N3 C3 C4 0.1(6) . . . . ?
C5 N3 C3 C1 176.7(4) . . . . ?
N3 C3 C4 N4 2.6(6) . . . . ?
C1 C3 C4 N4 -173.9(4) . . . . ?
N3 C3 C4 C2 -177.9(4) . . . . ?
C1 C3 C4 C2 5.5(6) . . . . ?
O4 C6 N4 C4 178.9(3) . . . . ?
C5 C6 N4 C4 -1.0(5) . . . . ?
C3 C4 N4 C6 -2.0(5) . . . . ?
C2 C4 N4 C6 178.5(4) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C14 C8 C9 C10 176.4(4) . . . . ?
C8 C9 C10 C11 -1.9(6) . . . . ?
C8 C9 C10 C13 178.7(4) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C13 C10 C11 C12 -178.5(4) . . . . ?
C8 C7 C12 C11 -2.3(6) . . . . ?
O1 C7 C12 C11 -177.9(3) . . . . ?
C8 C7 C12 C18 178.3(4) . . . . ?
O1 C7 C12 C18 2.8(5) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C10 C11 C12 C18 179.3(4) . . . . ?
C19 O3 C18 C12 -161.2(4) . . . . ?
C7 C12 C18 O3 63.7(5) . . . . ?
C11 C12 C18 O3 -115.5(4) . . . . ?
C18 O3 C19 C20 176.1(4) . . . . ?
C22 C23 C33 O6 158.8(5) . . . . ?
C24 C23 C33 O6 -22.1(7) . . . . ?
C23 C33 O6 C34 175.0(5) . . . . ?
C33 O6 C34 C35 48.2(9) . . . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050

