# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_KE072
_database_code_depnum_ccdc_archive 'CCDC 1989433'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-10 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2017-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C24 H20 N2 O4'
_chemical_formula_sum            'C24 H20 N2 O4'
_chemical_formula_weight         400.44
_chemical_oxdiff_formula         'C24 H20 O2 N2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.6587(6)
_cell_length_b                   11.0602(8)
_cell_length_c                   12.3929(8)
_cell_angle_alpha                87.763(5)
_cell_angle_beta                 74.272(6)
_cell_angle_gamma                87.728(6)
_cell_volume                     1009.23(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5090
_cell_measurement_theta_min      2.5660
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3176
_exptl_crystal_description       block
_exptl_crystal_F_000             420.2185
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 9 0 0.1239
6 5 -11 0.1173
-6 -8 -14 0.1403
-9 -9 -3 0.1617
-5 -4 11 0.1702
2 4 17 0.1428
7 9 12 0.1364
-5 12 -8 0.0290
-5 5 12 0.1518
-1 -5 16 0.1463
3 -10 13 0.1265
6 -12 5 0.1150

_exptl_crystal_preparation       'Cut from a larger crystal'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.154
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.6528 9.1348 0.2971 -0.7876 -0.4262 0.4450
5.7750 5.0450 -10.5795 -0.3641 -0.1898 0.9118
-6.0330 -7.7452 -14.3106 0.7606 0.4210 0.4942
-8.7707 -9.4955 -2.7222 0.8346 0.4533 -0.3130
-5.3129 -4.4724 11.4639 0.3090 0.1595 -0.9376
2.3404 4.1209 16.9903 -0.4666 -0.2638 -0.8442
7.4045 8.9256 11.6149 -0.8443 -0.4645 -0.2672
-5.2991 12.0981 -7.8889 -0.4637 0.8428 0.2732
-5.2508 4.5261 11.5849 -0.2120 0.4040 -0.8899
-0.8381 -4.5404 15.5335 0.1408 -0.2396 -0.9606
2.8808 -9.9106 12.9566 0.3627 -0.6508 -0.6670
6.0931 -12.2894 4.8550 0.4794 -0.8754 -0.0620

_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11573
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.48
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0756
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  51.00   1.00    7.50    --  -17.48  57.00  60.00   87
  2  ω    -24.00  24.00   1.00    7.50    --  -17.48-100.00 -60.00   48
  3  ω    -24.00  24.00   1.00    7.50    --  -17.48-100.00  90.00   48
  4  ω    -40.00  53.00   1.00    7.50    --  -17.48  38.00 -60.00   93
  5  ω     -1.00  86.00   1.00    7.50    --   17.95  57.00 -30.00   87
  6  ω    -51.00  47.00   1.00    7.50    --   17.95 -77.00-180.00   98
  7  ω     35.00  92.00   1.00    7.50    --   17.95 178.00  90.00   57
  8  ω     -1.00  15.00   1.00    7.50    --   17.95  57.00-150.00   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299349000
_diffrn_orient_matrix_UB_12      -0.0575569000
_diffrn_orient_matrix_UB_13      -0.0093765000
_diffrn_orient_matrix_UB_21      -0.0782900000
_diffrn_orient_matrix_UB_22      0.0278724000
_diffrn_orient_matrix_UB_23      -0.0115003000
_diffrn_orient_matrix_UB_31      0.0473347000
_diffrn_orient_matrix_UB_32      0.0057538000
_diffrn_orient_matrix_UB_33      -0.0576059000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2619
_reflns_number_total             3968
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4157
_refine_diff_density_min         -0.4030
_refine_diff_density_rms         0.0945
_refine_ls_d_res_high            0.8106
_refine_ls_d_res_low             8.2250
_refine_ls_goodness_of_fit_ref   1.0487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.0487
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.0143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1194
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C20(H20), C25(H25), C30(H30)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C28(H28a,H28b,
 H28c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O1 O 0.2285(2) 0.06929(13) 0.97377(11) 0.0278(4) Uani 1.000000 .
O2 O 0.4872(2) -0.33962(13) 0.96732(10) 0.0292(4) Uani 1.000000 .
O3 O 0.3827(2) -0.53175(13) 0.34345(11) 0.0263(4) Uani 1.000000 .
O4 O 1.0081(2) -0.47218(14) 0.16793(11) 0.0333(4) Uani 1.000000 .
C5 C 0.3305(3) -0.02830(19) 0.92441(16) 0.0208(5) Uani 1.000000 .
C6 C 0.4558(3) -0.22995(19) 0.92096(16) 0.0214(5) Uani 1.000000 .
N7 N 0.7719(3) 0.17546(18) 0.70071(15) 0.0313(5) Uani 1.000000 .
C8 C 0.5298(3) -0.36043(19) 0.39551(15) 0.0207(5) Uani 1.000000 .
H8 H 0.4246(3) -0.33441(19) 0.44781(15) 0.0248(6) Uiso 1.000000 R
C9 C 0.6929(3) -0.18811(19) 0.44445(16) 0.0198(5) Uani 1.000000 .
C10 C 0.8455(3) -0.4398(2) 0.24066(16) 0.0238(5) Uani 1.000000 .
C11 C 0.6891(3) -0.50489(19) 0.25906(15) 0.0224(5) Uani 1.000000 .
H11 H 0.6895(3) -0.57566(19) 0.22084(15) 0.0269(6) Uiso 1.000000 R
C12 C 0.3521(3) -0.13573(19) 0.98118(16) 0.0220(5) Uani 1.000000 .
H12 H 0.2986(3) -0.14491(19) 1.05782(16) 0.0264(6) Uiso 1.000000 R
C13 C 0.5162(3) -0.10704(19) 0.75070(16) 0.0201(5) Uani 1.000000 .
C14 C 0.5363(3) -0.21613(19) 0.80627(15) 0.0212(5) Uani 1.000000 .
H14 H 0.6035(3) -0.27999(19) 0.76680(15) 0.0254(6) Uiso 1.000000 R
C15 C 0.4139(3) -0.01214(19) 0.80987(16) 0.0213(5) Uani 1.000000 .
H15 H 0.4012(3) 0.06147(19) 0.77347(16) 0.0255(6) Uiso 1.000000 R
N16 N 0.9566(3) 0.20701(19) 0.37558(16) 0.0373(5) Uani 1.000000 .
C17 C 1.0241(4) -0.5901(2) 0.12097(18) 0.0370(7) Uani 1.000000 .
H17a H 1.1474(5) -0.6057(6) 0.0788(10) 0.0555(10) Uiso 1.000000 GR
H17b H 0.990(2) -0.6501(2) 0.18030(19) 0.0555(10) Uiso 1.000000 GR
H17c H 0.9459(15) -0.5933(5) 0.0724(10) 0.0555(10) Uiso 1.000000 GR
C18 C 0.7929(3) 0.01142(19) 0.46393(16) 0.0208(5) Uani 1.000000 .
C19 C 0.6895(3) -0.29587(19) 0.37638(15) 0.0206(5) Uani 1.000000 .
C20 C 0.7884(3) -0.08551(19) 0.39762(16) 0.0214(5) Uani 1.000000 .
H20 H 0.8492(3) -0.08224(19) 0.32167(16) 0.0257(6) Uiso 1.000000 R
C21 C 0.1365(3) 0.0573(2) 1.09091(16) 0.0307(6) Uani 1.000000 .
H21a H 0.0598(15) -0.0113(8) 1.1034(2) 0.0460(9) Uiso 1.000000 GR
H21b H 0.2242(3) 0.0460(13) 1.13324(19) 0.0460(9) Uiso 1.000000 GR
H21c H 0.0640(15) 0.1293(6) 1.1144(3) 0.0460(9) Uiso 1.000000 GR
C22 C 0.4285(3) -0.3548(2) 1.08733(16) 0.0328(6) Uani 1.000000 .
H22a H 0.4617(17) -0.4350(5) 1.10872(17) 0.0491(9) Uiso 1.000000 GR
H22b H 0.4855(15) -0.2965(9) 1.12091(16) 0.0491(9) Uiso 1.000000 GR
H22c H 0.2991(4) -0.3431(13) 1.11250(19) 0.0491(9) Uiso 1.000000 GR
C23 C 0.5306(3) -0.46341(19) 0.33554(16) 0.0210(5) Uani 1.000000 .
C24 C 0.8856(3) 0.1202(2) 0.41424(17) 0.0248(5) Uani 1.000000 .
C25 C 0.8453(3) -0.33407(19) 0.29785(16) 0.0232(5) Uani 1.000000 .
H25 H 0.9497(3) -0.28917(19) 0.28333(16) 0.0278(6) Uiso 1.000000 R
C26 C 0.7375(3) 0.1018(2) 0.64780(17) 0.0225(5) Uani 1.000000 .
C27 C 0.7046(3) 0.00632(18) 0.58005(16) 0.0197(5) Uani 1.000000 .
C28 C 0.2131(3) -0.4924(2) 0.41636(17) 0.0288(6) Uani 1.000000 .
H28a H 0.1813(9) -0.4127(5) 0.3930(7) 0.0431(8) Uiso 1.000000 GR
H28b H 0.1207(5) -0.5473(7) 0.4132(8) 0.0431(8) Uiso 1.000000 GR
H28c H 0.2233(6) -0.4909(11) 0.4918(2) 0.0431(8) Uiso 1.000000 GR
C29 C 0.6062(3) -0.09478(19) 0.62841(15) 0.0188(5) Uani 1.000000 .
C30 C 0.6012(3) -0.18976(19) 0.55857(16) 0.0208(5) Uani 1.000000 .
H30 H 0.5340(3) -0.25702(19) 0.58923(16) 0.0249(6) Uiso 1.000000 R


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 C5 1.369(2) . ?
O1 C21 1.435(2) . ?
O2 C6 1.363(2) . ?
O2 C22 1.437(2) . ?
O3 C23 1.366(2) . ?
O3 C28 1.429(2) . ?
O4 C10 1.368(2) . ?
O4 C17 1.436(2) . ?
C5 C12 1.384(3) . ?
C5 C15 1.397(3) . ?
C6 C12 1.396(3) . ?
C6 C14 1.392(3) . ?
N7 C26 1.147(3) . ?
C8 C19 1.401(3) . ?
C8 C23 1.383(3) . ?
C9 C19 1.492(3) . ?
C9 C20 1.394(3) . ?
C9 C30 1.398(3) . ?
C10 C11 1.383(3) . ?
C10 C25 1.390(3) . ?
C11 C23 1.396(3) . ?
C13 C14 1.390(3) . ?
C13 C15 1.392(3) . ?
C13 C29 1.488(3) . ?
N16 C24 1.144(3) . ?
C18 C20 1.383(3) . ?
C18 C24 1.451(3) . ?
C18 C27 1.414(3) . ?
C19 C25 1.383(3) . ?
C26 C27 1.445(3) . ?
C27 C29 1.395(3) . ?
C29 C30 1.395(3) . ?

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
C21 O1 C5 117.37(16) . . ?
C22 O2 C6 118.11(16) . . ?
C28 O3 C23 117.91(16) . . ?
C17 O4 C10 117.47(18) . . ?
C12 C5 O1 123.91(18) . . ?
C15 C5 O1 114.77(19) . . ?
C15 C5 C12 121.31(19) . . ?
C12 C6 O2 124.07(18) . . ?
C14 C6 O2 115.20(18) . . ?
C14 C6 C12 120.73(19) . . ?
C23 C8 C19 119.07(19) . . ?
C20 C9 C19 121.63(18) . . ?
C30 C9 C19 119.75(19) . . ?
C30 C9 C20 118.61(19) . . ?
C11 C10 O4 124.25(19) . . ?
C25 C10 O4 115.3(2) . . ?
C25 C10 C11 120.4(2) . . ?
C23 C11 C10 119.38(19) . . ?
C6 C12 C5 118.58(18) . . ?
C15 C13 C14 119.75(18) . . ?
C29 C13 C14 118.70(18) . . ?
C29 C13 C15 121.55(19) . . ?
C13 C14 C6 120.09(18) . . ?
C13 C15 C5 119.50(19) . . ?
C24 C18 C20 120.09(18) . . ?
C27 C18 C20 120.44(19) . . ?
C27 C18 C24 119.46(18) . . ?
C9 C19 C8 119.58(18) . . ?
C25 C19 C8 120.38(19) . . ?
C25 C19 C9 120.0(2) . . ?
C18 C20 C9 120.10(18) . . ?
C8 C23 O3 124.77(19) . . ?
C11 C23 O3 114.39(18) . . ?
C11 C23 C8 120.8(2) . . ?
C18 C24 N16 179.0(2) . . ?
C19 C25 C10 119.8(2) . . ?
C27 C26 N7 176.7(2) . . ?
C26 C27 C18 117.73(19) . . ?
C29 C27 C18 120.41(18) . . ?
C29 C27 C26 121.47(18) . . ?
C27 C29 C13 122.73(18) . . ?
C30 C29 C13 119.60(19) . . ?
C30 C29 C27 117.59(18) . . ?
C29 C30 C9 122.8(2) . . ?

_olex2_date_sample_data_collection 2017-04-18
_olex2_exptl_crystal_mounting_method 
'Crystal soaked in perfluoro polyether oil and mounted on MiTeGen sample holder directly into the precooled cryostream.'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.898
####################################################################### 
# 
# 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_mo_ke043
_database_code_depnum_ccdc_archive 'CCDC 1989726'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2016-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C28 H30 B2 N4 O4), 2(H0.5 O0.13)'
_chemical_formula_sum            'C14 H16 B N2 O2.25'
_chemical_formula_weight         259.10
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   26.6432(10)
_cell_length_b                   6.8628(5)
_cell_length_c                   7.9989(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1462.57(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.4360
_cell_measurement_theta_min      2.9510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_preparation       'Cut from a larger crystal'
_exptl_crystal_recrystallization_method 'Crystallised from methanol solution'
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.57 158.83   0.80    8.00    --    7.38  73.77  -0.09  218
  2  ω    -15.57 158.83   0.80    8.00    --    7.38  73.77 -63.06  218
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0219111000
_diffrn_orient_matrix_UB_12      -0.0354954000
_diffrn_orient_matrix_UB_13      0.0400967000
_diffrn_orient_matrix_UB_21      0.0134502000
_diffrn_orient_matrix_UB_22      -0.0079126000
_diffrn_orient_matrix_UB_23      0.0762142000
_diffrn_orient_matrix_UB_31      -0.0069271000
_diffrn_orient_matrix_UB_32      0.0967257000
_diffrn_orient_matrix_UB_33      0.0211443000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1056
_reflns_number_total             1406
_reflns_odcompleteness_completeness 92.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.58
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1406
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²+1.8580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C13-C12 \\sim C12-C14 \\sim C11-C9 \\sim C10-C9
 with sigma of 0.01
 C13-C14 \\sim C10-C11
 with sigma of 0.01
3. Restrained planarity
 O2, B1, O1, C9, C12
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C4, C3, C5, C2, H3, C6, H5, C8, C1, H6, N2, C7, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, O1, C9, C12, B1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, O1, C9, C12, C13, C11, B1, C14, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: O2(0.5) O1(0.5) C9(0.5) C12(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) O3(0.125) H3A(0.25) H3B(0.25)
7.a Riding coordinates:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C10(H10A,H10B,
 H10C), O3(H3A,H3B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C2 C 0.03747(13) 0.2500 0.4295(4) 0.0333(8) Uani 1 2 d S TU P . .
C8 C 0.05587(13) 0.2500 0.5978(5) 0.0350(9) Uani 1 2 d S TU P . .
C3 C -0.01358(13) 0.2500 0.3985(4) 0.0324(8) Uani 1 2 d S TU P . .
H3 H -0.0358 0.2500 0.4883 0.039 Uiso 1 2 calc RS TU P . .
C4 C -0.03269(14) 0.2500 0.2367(5) 0.0396(9) Uani 1 2 d S TU P A .
N2 N 0.06944(13) 0.2500 0.7340(4) 0.0512(10) Uani 1 2 d S TU P . .
C1 C 0.07124(15) 0.2500 0.2955(5) 0.0577(13) Uani 1 2 d S TU P . .
N1 N 0.16687(15) 0.2500 0.3497(5) 0.109(2) Uani 1 2 d S TU P . .
C7 C 0.12444(17) 0.2500 0.3263(6) 0.0786(19) Uani 1 2 d S TU P . .
C6 C 0.05259(17) 0.2500 0.1333(6) 0.088(2) Uani 1 2 d S TU P . .
H6 H 0.0746 0.2500 0.0431 0.106 Uiso 1 2 calc RS TU P . .
C5 C 0.00155(17) 0.2500 0.1058(5) 0.0706(17) Uani 1 2 d S TU P . .
H5 H -0.0103 0.2500 -0.0035 0.085 Uiso 1 2 calc RS TU P . .
O2 O -0.11269(12) 0.2073(5) 0.0570(4) 0.0428(15) Uani 0.5 1 d . U . A -1
O1 O -0.12339(11) 0.2841(6) 0.3334(4) 0.0308(13) Uani 0.5 1 d . U . A -1
C9 C -0.17343(16) 0.2623(9) 0.2607(6) 0.0599(15) Uani 0.5 1 d D U . A -1
C12 C -0.1664(2) 0.2137(8) 0.0860(8) 0.080(3) Uani 0.5 1 d D U . A -1
C13 C -0.1974(2) 0.3039(14) -0.0504(8) 0.084(3) Uani 0.5 1 d D U . A -1
H13A H -0.1878 0.4382 -0.0599 0.126 Uiso 0.5 1 d R . . A -1
H13B H -0.1913 0.2386 -0.1546 0.126 Uiso 0.5 1 d R . . A -1
H13C H -0.2325 0.2959 -0.0237 0.126 Uiso 0.5 1 d R . . A -1
C11 C -0.2118(2) 0.1699(16) 0.3722(10) 0.117(5) Uani 0.5 1 d D U . A -1
H11A H -0.2024 0.0486 0.4233 0.175 Uiso 0.5 1 d R . . A -1
H11B H -0.2154 0.2678 0.4570 0.175 Uiso 0.5 1 d R . . A -1
H11C H -0.2430 0.1540 0.3140 0.175 Uiso 0.5 1 d R . . A -1
B1 B -0.09081(16) 0.2500 0.2075(5) 0.0378(10) Uani 1 2 d S TU P . .
C14 C -0.1748(3) -0.0089(11) 0.0719(17) 0.138(4) Uani 0.5 1 d D U . A -1
H14A H -0.1651 -0.0740 -0.0293 0.207 Uiso 0.5 1 d R . . A -1
H14B H -0.1567 -0.0635 0.1645 0.207 Uiso 0.5 1 d R . . A -1
H14C H -0.2102 -0.0256 0.0897 0.207 Uiso 0.5 1 d R . . A -1
C10 C -0.1862(3) 0.4837(11) 0.2673(12) 0.099(3) Uani 0.5 1 d D U . A -1
H10A H -0.1852 0.5303 0.3804 0.148 Uiso 0.5 1 d R . . A -1
H10B H -0.1615 0.5509 0.2018 0.148 Uiso 0.5 1 d R . . A -1
H10C H -0.2189 0.5071 0.2211 0.148 Uiso 0.5 1 d R . . A -1
O3 O -0.0909(4) 0.2500 -0.2978(13) 0.063(4) Uani 0.25 2 d S TU P . .
H3A H -0.0599 0.2500 -0.3231 0.094 Uiso 0.5 2 d RS T P . .
H3B H -0.0908 0.2500 -0.1923 0.094 Uiso 0.5 2 d RS T P . .


_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
C2 C8 1.432(5) . ?
C2 C3 1.383(5) . ?
C2 C1 1.400(5) . ?
C8 N2 1.148(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.389(6) . ?
C4 B1 1.566(6) . ?
C1 C7 1.439(6) . ?
C1 C6 1.389(6) . ?
N1 C7 1.146(6) . ?
C6 C5 1.377(6) . ?
O2 C12 1.449(7) . ?
O2 B1 1.369(5) . ?
O1 C9 1.462(5) . ?
O1 B1 1.350(5) . ?
C9 C12 1.450(8) . ?
C9 C11 1.497(6) . ?
C9 C11 1.434(8) 8_565 ?
C9 C10 1.558(7) . ?
C12 C13 1.503(6) . ?
C12 C14 2.042(11) 8_565 ?
C12 C14 1.548(7) . ?
C13 C12 1.375(7) 8_565 ?
B1 O2 1.369(5) 8_565 ?

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
C3 C2 C8 120.4(3) . . ?
C3 C2 C1 119.7(3) . . ?
C1 C2 C8 120.0(3) . . ?
N2 C8 C2 178.3(4) . . ?
C2 C3 C4 121.8(3) . . ?
C3 C4 B1 120.1(3) . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 B1 122.5(4) . . ?
C2 C1 C7 120.2(4) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 C7 120.8(4) . . ?
N1 C7 C1 179.6(5) . . ?
C5 C6 C1 120.1(4) . . ?
C6 C5 C4 121.9(4) . . ?
B1 O2 C12 105.9(4) . . ?
B1 O1 C9 105.8(3) . . ?
O1 C9 C11 115.4(4) . . ?
O1 C9 C10 95.0(4) . . ?
C12 C9 O1 106.8(4) . . ?
C12 C9 C11 124.4(5) . . ?
C12 C9 C10 106.6(4) . . ?
C11 C9 O1 111.7(5) 8_565 . ?
C11 C9 C12 140.1(5) 8_565 . ?
C11 C9 C11 44.0(9) 8_565 . ?
C11 C9 C10 60.4(6) 8_565 . ?
C11 C9 C10 104.1(6) . . ?
O2 C12 C9 106.8(4) . . ?
O2 C12 C13 116.1(5) . . ?
O2 C12 C14 97.4(4) . 8_565 ?
O2 C12 C14 95.9(5) . . ?
C9 C12 C13 122.2(5) . . ?
C9 C12 C14 79.1(5) . 8_565 ?
C9 C12 C14 106.2(6) . . ?
C13 C12 C14 105.9(6) . . ?
C13 C12 C14 59.4(5) . 8_565 ?
C14 C12 C14 163.6(6) . 8_565 ?
C12 C13 C12 19.3(5) 8_565 . ?
O2 B1 C4 123.5(3) . . ?
O2 B1 C4 123.5(3) 8_565 . ?
O2 B1 O2 24.7(3) . 8_565 ?
O1 B1 C4 121.6(3) . . ?
O1 B1 O2 114.8(4) . . ?
O1 B1 O2 110.2(3) . 8_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B O2 0.84 2.10 2.912(10) 161.8 .
O3 H3B O2 0.84 2.10 2.912(10) 161.8 8_565

_shelx_SHELXL_version_number     2014/7

_olex2_exptl_crystal_mounting_method 
'crystal soaked in perfluoro polyether oil and mounted on MiTeGen sample holder directly into the pre-cooled cryostream'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_159aim17
_database_code_depnum_ccdc_archive 'CCDC 1989437'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
katharina.edkins@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H34 F48 Mg N8 O, 2.5[C3H6O], 2.5[C6H14]'
_chemical_formula_sum            'C118.50 H84 F48 Mg N8 O3.50'
_chemical_formula_weight         2612.24
_chemical_melting_point          ?
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'
F F 0.0727 0.0534 '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'
Mg Mg 0.1719 0.1771 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3959(12)
_cell_length_b                   15.9579(18)
_cell_length_c                   19.8503(14)
_cell_angle_alpha                104.367(8)
_cell_angle_beta                 101.254(8)
_cell_angle_gamma                97.571(10)
_cell_volume                     2776.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1665
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.4200
_cell_measurement_theta_min      6.3580
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10196
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        54.312
_diffrn_reflns_theta_max         54.312
_diffrn_reflns_theta_min         4.734
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -34.00   1.00   10.00    --    0.00 178.00 150.00   49
  2  ω    -24.00  40.00   1.00   10.00    --    0.00  45.00  47.00   64
  3  ω     17.00  70.00   1.00   10.00    --    0.00  37.00  90.00   53
  4  ω     68.00 118.00   1.00   50.00    --   66.68  57.00 -90.00   50
  5  ω     30.00  92.00   1.00   50.00    --   66.68 -57.00   0.00   62
  6  ω     32.00 145.00   1.00   50.00    --   66.68  19.00-120.00  113
  7  ω     63.00 140.00   1.00   50.00    --   66.68  37.00 120.00   77
  8  ω     31.00  68.00   1.00   50.00    --   66.68-125.00   0.00   37
  9  ω     20.00  96.00   1.00   50.00    --   66.68 -77.00-150.00   76
 10  ω     56.00 122.00   1.00   50.00    --   66.68-125.00  30.00   66
 11  ω     -2.00  29.00   1.00   50.00    --   66.68 -37.00 -60.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1599365000
_diffrn_orient_matrix_UB_12      0.0062723000
_diffrn_orient_matrix_UB_13      0.0410054000
_diffrn_orient_matrix_UB_21      -0.0219194000
_diffrn_orient_matrix_UB_22      -0.1012990000
_diffrn_orient_matrix_UB_23      -0.0214035000
_diffrn_orient_matrix_UB_31      0.0541294000
_diffrn_orient_matrix_UB_32      0.0009909000
_diffrn_orient_matrix_UB_33      -0.0682765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3156
_reflns_number_total             6083
_reflns_odcompleteness_completeness 91.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.57
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2732
_refine_special_details          
;         
 The structure shows high degree of disorder in all CF3 groups. A solvent 
 mask was calculated and 185 electrons were found in a volume of 736Å³ 
 in 2 voids per unit cell. This is consistent with the presence of 2.5[C3H6O], 
 2.5[C6H14] per Formula Unit which account for 205 electrons per unit cell. 
 The electron count is short because the ligand water molecule is only present 
 on one side of the disordered complex, and when it is *not* present, the 
 acetone/hexane solvent fills the void. In order to mask this, the mask was 
 first calculated *including* the bound water molecule and the electron count 
 pointed towards an equal amount of acetone and hexane (plus the water). 
 The final R1 of that masked structure was 7.77%. Since we do not want to 
 lose the information that there *is* a water molecule, we re-calcuated the 
 mask with the ligand in position. This makes it impossible for the mask to 
 evaluate the residual density nearby that bound water molecule, leading to 
 a lower electron count than expected.'
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C01J-F2
 1.328 with sigma of 0.02
 F01W-C01J
 1.328 with sigma of 0.02
 C023-F01Y
 1.328 with sigma of 0.02
 F3-C01J
 1.328 with sigma of 0.02
 C023-F024
 1.328 with sigma of 0.02
 C023-F01X
 1.328 with sigma of 0.02
 C023-F0
 1.328 with sigma of 0.02
 C023-F025
 1.328 with sigma of 0.02
 C023-F1
 1.328 with sigma of 0.02
 F01V-C01J
 1.328 with sigma of 0.02
 F01U-C01J
 1.328 with sigma of 0.02
 F007-C01J
 1.328 with sigma of 0.02
 Mg00-O1
 2 with sigma of 0.001
 C01R-F6 \\sim C01R-F5 \\sim C01R-F4
 with sigma of 0.02
3. Rigid bond restraints
 Mg00
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Mg00, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C01R: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
F013 \\sim C01R \\sim F00F \\sim F00B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Mg00: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
Mg00 \\sim O1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F01W) \\sim Ueq, Uanis(F2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F025) \\sim Ueq, Uanis(F0) \\sim Ueq, Uanis(F01X) \\sim Ueq, Uanis(F01Y)
\\sim Ueq, Uanis(F024) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 F00G, F01P, C01W, F021
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, F3A, F2A, C01S, F1B, F2B, F3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5, F00B, F00F, F013, C01R, F4, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01V, F2, F01W, F007, C01J, F01U, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00N, C00J, C00Q, C00K, C00U, C011
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mg00
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01X, C023, F024, F025, F0, F01Y, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F002, F00I, F015, C022, F8, F00J, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F0)=Sof(F01Y)=Sof(F1)=1-FVAR(1)
 Sof(F01X)=Sof(F024)=Sof(F025)=FVAR(1)
 Sof(F2)=Sof(F01W)=Sof(F3)=1-FVAR(2)
 Sof(F007)=Sof(F01U)=Sof(F01V)=FVAR(2)
 Fixed Sof: F002(0.5) Mg00(0.5) F00B(0.70745) F1A(0.14319) F00F(0.70745)
 F00G(0.57209) F00I(0.5) F3A(0.14319) F013(0.70745) F015(0.5) F2A(0.14319)
 F01P(0.57209) F021(0.57209) F1B(0.85681) F2B(0.85681) F3B(0.85681) F4(0.29255)
 F5(0.29255) F6(0.29255) F7(0.42791) F01Q(0.42791) F00H(0.42791) F8(0.5)
 F00J(0.5) F9(0.5) O1(0.5) H1A(0.5) H1B(0.5)
7.a Riding coordinates:
 O1(H1A,H1B)
7.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C010(H010), C011(H011), C018(H018), C01F(H01F), C01G(H01G), C01K(H01K),
 C01N(H01N), C01O(H01O), C01Q(H01Q), C01Z(H01Z)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
F001 F 0.2725(6) 0.1242(3) 0.0693(3) 0.0894(17) Uani 1 1 d . . . . .
F002 F 0.956(5) 0.075(3) 0.0428(16) 0.074(6) Uani 0.5 1 d . . P A 2
Mg00 Mg 0.5734(6) 0.5293(3) 0.5088(2) 0.0523(14) Uani 0.5 1 d D U P . .
F004 F 0.3131(8) 0.1651(3) 0.1815(3) 0.116(2) Uani 1 1 d . . . . .
N005 N 0.5324(7) 0.4091(4) 0.3317(3) 0.0484(17) Uani 1 1 d . . . . .
F006 F 0.6627(7) 0.9249(4) 0.4466(3) 0.105(2) Uani 1 1 d . . . . .
F007 F 0.3421(8) 0.9549(3) 0.2275(3) 0.073(3) Uani 0.811(12) 1 d D . P B 1
N008 N 0.3514(8) 0.6598(4) 0.4454(3) 0.0510(18) Uani 1 1 d . . . . .
F009 F 0.4781(7) 0.1234(3) 0.1322(4) 0.116(2) Uani 1 1 d . . . . .
N00A N 0.4537(8) 0.5282(4) 0.4085(3) 0.0564(19) Uani 1 1 d . . . . .
F00B F -0.1419(18) 0.7018(11) -0.0299(8) 0.117(6) Uani 0.7074 1 d . U P C 1
F1A F 0.745(6) 0.324(3) 0.014(3) 0.089(15) Uani 0.1432 1 d . . P D 1
N00D N 0.4237(8) 0.6019(4) 0.5463(3) 0.062(2) Uani 1 1 d . . . . .
F00E F 0.5548(7) 0.8308(4) 0.3481(3) 0.129(3) Uani 1 1 d . . . . .
F00F F -0.0952(14) 0.5728(6) -0.0268(6) 0.095(3) Uani 0.7074 1 d . U P C 1
F00G F 0.608(4) -0.161(2) 0.1749(16) 0.135(11) Uani 0.5721 1 d . . P E 1
C00H C 0.2108(8) 0.6830(4) 0.1697(4) 0.0403(19) Uani 1 1 d . . . . .
F00I F 1.022(2) 0.2006(15) 0.1188(14) 0.090(6) Uani 0.5 1 d . . P A 1
C00J C 0.4077(9) 0.5169(5) 0.2856(4) 0.0453(19) Uani 1 1 d . . . . .
C00K C 0.3281(9) 0.5531(4) 0.1766(4) 0.045(2) Uani 1 1 d . . . . .
H00K H 0.313616 0.540142 0.127179 0.054 Uiso 1 1 calc R U . . .
F00L F 0.5519(8) 0.9649(5) 0.3618(4) 0.136(3) Uani 1 1 d . . . . .
C00M C 0.0947(9) 0.6451(5) 0.1116(4) 0.048(2) Uani 1 1 d . . . . .
H00M H 0.061796 0.584440 0.098329 0.058 Uiso 1 1 calc R U . . .
C00N C 0.3621(9) 0.5922(5) 0.3211(4) 0.050(2) Uani 1 1 d . . . . .
C00O C 0.4367(9) 0.4186(5) 0.1689(3) 0.043(2) Uani 1 1 d . . . . .
C00P C 0.4269(9) 0.2615(5) 0.1273(4) 0.048(2) Uani 1 1 d . . . . .
C00Q C 0.3922(9) 0.4957(5) 0.2111(4) 0.0454(19) Uani 1 1 d . . . . .
F3A F 0.515(5) 0.364(2) -0.043(2) 0.066(9) Uani 0.1432 1 d . U P D 1
C00S C 0.0244(9) 0.6951(5) 0.0717(4) 0.050(2) Uani 1 1 d . . . . .
C00T C 0.2476(9) 0.8571(5) 0.6245(4) 0.051(2) Uani 1 1 d . . . . .
H00T H 0.210725 0.908099 0.623117 0.061 Uiso 1 1 calc R U . . .
C00U C 0.2851(9) 0.6282(5) 0.2124(4) 0.047(2) Uani 1 1 d . . . . .
C00V C 0.3928(9) 0.3339(5) 0.1721(4) 0.044(2) Uani 1 1 d . . . . .
H00V H 0.338965 0.325065 0.205238 0.053 Uiso 1 1 calc R U . . .
C00W C 0.3697(9) 0.6623(5) 0.5141(4) 0.051(2) Uani 1 1 d . . . . .
C00X C 0.5070(9) 0.2727(5) 0.0782(4) 0.054(2) Uani 1 1 d . . . . .
H00X H 0.529983 0.224248 0.048182 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.2562(9) 0.7726(5) 0.1873(4) 0.050(2) Uani 1 1 d . . . . .
H00Y H 0.334271 0.800027 0.226739 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.7591(9) 0.1086(5) 0.2445(4) 0.054(2) Uani 1 1 d . . . . .
C010 C 0.0733(9) 0.7841(5) 0.0901(4) 0.050(2) Uani 1 1 d . . . . .
H010 H 0.028143 0.817864 0.063409 0.060 Uiso 1 1 calc R U . . .
C011 C 0.3005(8) 0.6497(4) 0.2864(4) 0.046(2) Uani 1 1 d . . . . .
H011 H 0.271268 0.699495 0.311182 0.055 Uiso 1 1 calc R U . . .
C012 C 0.3288(9) 0.7305(5) 0.5666(4) 0.049(2) Uani 1 1 d . . . . .
F013 F -0.2271(11) 0.6307(7) 0.0364(6) 0.100(3) Uani 0.7074 1 d . U P C 1
C014 C 0.7317(9) 0.1670(5) 0.3104(4) 0.052(2) Uani 1 1 d . . . . .
F015 F 0.750(2) 0.1343(14) 0.0299(10) 0.105(7) Uani 0.5 1 d . . P A 2
C016 C 0.1895(9) 0.8233(5) 0.1480(4) 0.047(2) Uani 1 1 d . . . . .
C017 C 0.3714(11) 0.1706(5) 0.1277(5) 0.059(2) Uani 1 1 d . . . . .
C018 C 0.7258(9) 0.0176(5) 0.2286(4) 0.055(2) Uani 1 1 d . . . . .
H018 H 0.688604 -0.008283 0.260309 0.066 Uiso 1 1 calc R U . . .
C019 C 0.5832(9) 0.3718(5) 0.3820(4) 0.053(2) Uani 1 1 d . . . . .
C01A C 0.3882(10) 0.5971(5) 0.3970(4) 0.054(2) Uani 1 1 d . . . . .
C01B C 0.5530(9) 0.3564(5) 0.0739(4) 0.052(2) Uani 1 1 d . . . . .
F2A F 0.701(6) 0.438(3) 0.033(3) 0.060(9) Uani 0.1432 1 d . U P D 1
C01D C 0.4700(9) 0.4793(5) 0.3428(4) 0.051(2) Uani 1 1 d . . . . .
C01E C 0.4045(11) 0.8916(5) 0.4190(4) 0.061(2) Uani 1 1 d . . . . .
C01F C 0.5163(9) 0.4281(5) 0.1178(4) 0.052(2) Uani 1 1 d . . . . .
H01F H 0.545208 0.484044 0.113163 0.063 Uiso 1 1 calc R U . . .
C01G C 0.6767(9) 0.2432(5) 0.3082(4) 0.055(2) Uani 1 1 d . . . . .
H01G H 0.660625 0.260289 0.266241 0.065 Uiso 1 1 calc R U . . .
C01H C 0.7470(10) -0.0345(5) 0.1671(5) 0.061(2) Uani 1 1 d . . . . .
C01I C 0.8345(10) 0.0913(6) 0.1326(4) 0.062(2) Uani 1 1 d . . . . .
C01J C 0.2478(11) 0.9215(5) 0.1673(4) 0.066(2) Uani 1 1 d D . . . .
C01K C 0.3990(11) 0.8545(5) 0.4759(4) 0.059(2) Uani 1 1 d . . . . .
H01K H 0.482686 0.836910 0.497388 0.071 Uiso 1 1 calc R U . . .
C01L C 0.6465(9) 0.2925(5) 0.3688(4) 0.052(2) Uani 1 1 d . . . . .
C01M C 0.2731(10) 0.8436(5) 0.5006(4) 0.050(2) Uani 1 1 d . . . . .
C01N C 0.8154(10) 0.1454(5) 0.1949(4) 0.060(2) Uani 1 1 d . . . . .
H01N H 0.839719 0.206248 0.204302 0.072 Uiso 1 1 calc R U . . .
C01O C 0.7969(10) 0.0010(6) 0.1166(4) 0.061(2) Uani 1 1 d . . . . .
H01O H 0.804704 -0.035249 0.073433 0.073 Uiso 1 1 calc R U . . .
F01P F 0.8310(17) -0.1630(9) 0.1823(8) 0.097(4) Uani 0.5721 1 d . . P E 1
C01Q C 0.1501(10) 0.8696(5) 0.4687(4) 0.061(2) Uani 1 1 d . . . . .
H01Q H 0.065664 0.864668 0.486361 0.073 Uiso 1 1 calc R U . . .
C01R C -0.1037(12) 0.6508(6) 0.0089(5) 0.071(2) Uani 1 1 d D U . . .
C01S C 0.6390(13) 0.3698(7) 0.0196(5) 0.071(3) Uani 1 1 d . . . . .
C01T C 0.2797(10) 0.8083(5) 0.5630(4) 0.052(2) Uani 1 1 d . . . . .
F01U F 0.3236(14) 0.9383(5) 0.1194(5) 0.129(4) Uani 0.811(12) 1 d D . P B 1
F01V F 0.1456(11) 0.9665(6) 0.1628(8) 0.147(6) Uani 0.811(12) 1 d D . P B 1
C01W C 0.7063(15) -0.1328(7) 0.1497(6) 0.082(3) Uani 1 1 d . . . . .
F01X F 0.0281(18) 0.9562(13) 0.3192(8) 0.143(6) Uani 0.71(2) 1 d D U P F 1
C01Y C 0.5449(12) 0.9033(7) 0.3954(5) 0.074(3) Uani 1 1 d . . . . .
C01Z C 0.2776(12) 0.9162(6) 0.3868(4) 0.071(3) Uani 1 1 d . . . . .
H01Z H 0.278958 0.941280 0.349301 0.085 Uiso 1 1 calc R U . . .
C020 C 0.1494(12) 0.9034(6) 0.4103(5) 0.073(3) Uani 1 1 d . . . . .
F021 F 0.692(3) -0.1754(10) 0.0829(9) 0.113(6) Uani 0.5721 1 d . . P E 1
C022 C 0.8847(14) 0.1323(8) 0.0792(6) 0.083(3) Uani 1 1 d . . . . .
C023 C 0.0198(16) 0.9350(8) 0.3779(6) 0.106(4) Uani 1 1 d D . . . .
F024 F -0.1018(12) 0.8687(11) 0.3586(9) 0.150(6) Uani 0.71(2) 1 d D U P F 1
F025 F -0.017(2) 1.0009(12) 0.4205(8) 0.173(7) Uani 0.71(2) 1 d D U P F 1
F0 F 0.068(4) 1.0262(13) 0.397(2) 0.144(10) Uani 0.29(2) 1 d D U P F 2
F01Y F -0.009(4) 0.904(2) 0.3072(10) 0.106(9) Uani 0.29(2) 1 d D U P F 2
F1 F -0.085(3) 0.934(3) 0.4110(19) 0.124(10) Uani 0.29(2) 1 d D U P F 2
F2 F 0.189(4) 0.9556(15) 0.2241(13) 0.076(9) Uani 0.189(12) 1 d D U P B 2
F01W F 0.171(4) 0.956(2) 0.1222(13) 0.051(8) Uani 0.189(12) 1 d D U P B 2
F3 F 0.387(2) 0.947(3) 0.174(3) 0.116(11) Uani 0.189(12) 1 d D U P B 2
F1B F 0.6565(11) 0.2971(6) -0.0222(5) 0.105(3) Uani 0.8568 1 d . . P D 2
F2B F 0.7734(11) 0.4193(8) 0.0514(5) 0.134(4) Uani 0.8568 1 d . . P D 2
F3B F 0.5834(13) 0.4150(7) -0.0220(5) 0.129(4) Uani 0.8568 1 d . . P D 2
F4 F -0.190(3) 0.5887(18) 0.0142(17) 0.105(8) Uani 0.2925 1 d D U P C 2
F5 F -0.056(3) 0.6173(18) -0.0461(12) 0.096(7) Uani 0.2925 1 d D U P C 2
F6 F -0.183(4) 0.701(2) -0.012(2) 0.086(9) Uani 0.2925 1 d D U P C 2
F7 F 0.804(3) -0.1724(16) 0.1352(18) 0.146(10) Uani 0.4279 1 d . U P E 2
F01Q F 0.642(5) -0.161(2) 0.1976(15) 0.093(9) Uani 0.4279 1 d . . P E 2
F00H F 0.586(3) -0.1647(16) 0.0904(12) 0.139(9) Uani 0.4279 1 d . . P E 2
F8 F 0.807(2) 0.1796(16) 0.0526(14) 0.106(8) Uani 0.5 1 d . . P A 1
F00J F 0.949(3) 0.2094(15) 0.1029(14) 0.107(7) Uani 0.5 1 d . . P A 2
F9 F 0.936(5) 0.087(3) 0.0268(17) 0.079(6) Uani 0.5 1 d . . P A 1
O1 O 0.7737(8) 0.6051(8) 0.5324(7) 0.109(5) Uani 0.5 1 d D U P . .
H1A H 0.823184 0.617803 0.503558 0.164 Uiso 0.5 1 d R U P . .
H1B H 0.828574 0.631803 0.573718 0.164 Uiso 0.5 1 d R U P . .


_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
F001 C017 1.315(9) . ?
F002 C022 1.35(3) . ?
Mg00 N00A 2.110(7) 2_666 y
Mg00 N00A 2.083(7) . y
Mg00 N00D 2.071(8) . y
Mg00 N00D 2.114(8) 2_666 y
Mg00 O1 2.0001(11) . y
F004 C017 1.308(10) . ?
N005 C019 1.328(9) . ?
N005 C01D 1.322(9) . ?
F006 C01Y 1.290(11) . ?
F007 C01J 1.282(9) . ?
N008 C00W 1.332(9) . ?
N008 C01A 1.337(9) . ?
F009 C017 1.334(9) . ?
N00A C01A 1.373(9) . ?
N00A C01D 1.391(9) . ?
F00B C01R 1.292(14) . ?
F1A C01S 1.31(5) . ?
N00D C00W 1.379(9) . ?
N00D C019 1.397(9) 2_666 ?
F00E C01Y 1.324(10) . ?
F00F C01R 1.291(13) . ?
F00G C01W 1.22(3) . ?
C00H C00M 1.369(9) . ?
C00H C00U 1.506(9) . ?
C00H C00Y 1.372(9) . ?
F00I C022 1.51(2) . ?
C00J C00N 1.399(10) . ?
C00J C00Q 1.406(10) . ?
C00J C01D 1.472(9) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.402(9) . ?
C00K C00U 1.384(10) . ?
F00L C01Y 1.318(10) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.396(9) . ?
C00N C011 1.396(9) . ?
C00N C01A 1.458(10) . ?
C00O C00Q 1.467(10) . ?
C00O C00V 1.381(9) . ?
C00O C01F 1.398(10) . ?
C00P C00V 1.388(10) . ?
C00P C00X 1.373(10) . ?
C00P C017 1.478(11) . ?
F3A C01S 1.50(5) . ?
C00S C010 1.366(10) . ?
C00S C01R 1.501(12) . ?
C00T H00T 0.9300 . ?
C00T C014 1.423(9) 2_666 ?
C00T C01T 1.385(10) . ?
C00U C011 1.398(10) . ?
C00V H00V 0.9300 . ?
C00W C012 1.456(10) . ?
C00X H00X 0.9300 . ?
C00X C01B 1.378(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.382(9) . ?
C00Z C014 1.496(10) . ?
C00Z C018 1.387(10) . ?
C00Z C01N 1.415(11) . ?
C010 H010 0.9300 . ?
C010 C016 1.371(10) . ?
C011 H011 0.9300 . ?
C012 C01L 1.404(9) 2_666 ?
C012 C01T 1.394(10) . ?
F013 C01R 1.407(14) . ?
C014 C01G 1.389(10) . ?
F015 C022 1.45(2) . ?
C016 C01J 1.515(11) . ?
C018 H018 0.9300 . ?
C018 C01H 1.362(10) . ?
C019 C01L 1.455(10) . ?
C01B C01F 1.383(10) . ?
C01B C01S 1.507(11) . ?
F2A C01S 1.10(5) . ?
C01E C01K 1.407(10) . ?
C01E C01Y 1.488(13) . ?
C01E C01Z 1.391(12) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01L 1.368(10) . ?
C01H C01O 1.391(11) . ?
C01H C01W 1.500(13) . ?
C01I C01N 1.380(11) . ?
C01I C01O 1.377(11) . ?
C01I C022 1.493(13) . ?
C01J F01U 1.350(10) . ?
C01J F01V 1.276(10) . ?
C01J F2 1.376(17) . ?
C01J F01W 1.316(18) . ?
C01J F3 1.290(19) . ?
C01K H01K 0.9300 . ?
C01K C01M 1.373(11) . ?
C01M C01Q 1.372(11) . ?
C01M C01T 1.476(10) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
F01P C01W 1.425(19) . ?
C01Q H01Q 0.9300 . ?
C01Q C020 1.395(10) . ?
C01R F4 1.23(2) . ?
C01R F5 1.282(19) . ?
C01R F6 1.25(2) . ?
C01S F1B 1.298(12) . ?
C01S F2B 1.340(13) . ?
C01S F3B 1.304(12) . ?
C01W F021 1.302(18) . ?
C01W F7 1.22(2) . ?
C01W F01Q 1.36(3) . ?
C01W F00H 1.40(2) . ?
F01X C023 1.305(12) . ?
C01Z H01Z 0.9300 . ?
C01Z C020 1.382(12) . ?
C020 C023 1.472(14) . ?
C022 F8 1.25(2) . ?
C022 F00J 1.23(2) . ?
C022 F9 1.33(3) . ?
C023 F024 1.372(13) . ?
C023 F025 1.310(14) . ?
C023 F0 1.397(18) . ?
C023 F01Y 1.325(18) . ?
C023 F1 1.287(18) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?

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
N00A Mg00 N00A 138.5(3) . 2_666 y
N00A Mg00 N00D 82.1(3) . 2_666 y
N00A Mg00 N00D 82.4(3) 2_666 2_666 y
N00D Mg00 N00A 84.1(3) . . y
N00D Mg00 N00A 82.5(3) . 2_666 y
N00D Mg00 N00D 138.4(3) . 2_666 y
O1 Mg00 N00A 110.4(5) . . y
O1 Mg00 N00A 111.1(5) . 2_666 y
O1 Mg00 N00D 110.7(5) . . y
O1 Mg00 N00D 110.9(5) . 2_666 y
C01D N005 C019 124.5(6) . . ?
C00W N008 C01A 123.4(6) . . ?
Mg00 N00A Mg00 41.5(3) . 2_666 ?
C01A N00A Mg00 122.9(5) . 2_666 ?
C01A N00A Mg00 122.6(5) . . ?
C01A N00A C01D 107.7(6) . . ?
C01D N00A Mg00 126.0(5) . . ?
C01D N00A Mg00 122.2(5) . 2_666 ?
Mg00 N00D Mg00 41.6(3) . 2_666 ?
C00W N00D Mg00 122.1(5) . . ?
C00W N00D Mg00 124.5(5) . 2_666 ?
C00W N00D C019 107.4(6) . 2_666 ?
C019 N00D Mg00 124.5(5) 2_666 . ?
C019 N00D Mg00 123.4(5) 2_666 2_666 ?
C00M C00H C00U 121.1(6) . . ?
C00M C00H C00Y 117.2(6) . . ?
C00Y C00H C00U 121.6(7) . . ?
C00N C00J C00Q 120.1(6) . . ?
C00N C00J C01D 104.5(6) . . ?
C00Q C00J C01D 135.3(7) . . ?
C00Q C00K H00K 118.3 . . ?
C00U C00K H00K 118.3 . . ?
C00U C00K C00Q 123.5(7) . . ?
C00H C00M H00M 119.1 . . ?
C00H C00M C00S 121.8(7) . . ?
C00S C00M H00M 119.1 . . ?
C00J C00N C01A 108.5(6) . . ?
C011 C00N C00J 123.3(7) . . ?
C011 C00N C01A 128.2(7) . . ?
C00V C00O C00Q 123.3(7) . . ?
C00V C00O C01F 116.8(7) . . ?
C01F C00O C00Q 119.6(6) . . ?
C00V C00P C017 121.6(8) . . ?
C00X C00P C00V 120.3(7) . . ?
C00X C00P C017 118.0(7) . . ?
C00J C00Q C00O 124.3(6) . . ?
C00K C00Q C00J 116.0(7) . . ?
C00K C00Q C00O 119.7(6) . . ?
C00M C00S C01R 119.8(7) . . ?
C010 C00S C00M 119.5(7) . . ?
C010 C00S C01R 120.6(7) . . ?
C014 C00T H00T 118.4 2_666 . ?
C01T C00T H00T 118.4 . . ?
C01T C00T C014 123.2(7) . 2_666 ?
C00K C00U C00H 119.1(6) . . ?
C00K C00U C011 120.8(6) . . ?
C011 C00U C00H 120.0(6) . . ?
C00O C00V C00P 121.8(7) . . ?
C00O C00V H00V 119.1 . . ?
C00P C00V H00V 119.1 . . ?
N008 C00W N00D 126.9(7) . . ?
N008 C00W C012 123.3(6) . . ?
N00D C00W C012 109.7(6) . . ?
C00P C00X H00X 120.4 . . ?
C00P C00X C01B 119.3(7) . . ?
C01B C00X H00X 120.4 . . ?
C00H C00Y H00Y 119.0 . . ?
C00H C00Y C016 122.0(7) . . ?
C016 C00Y H00Y 119.0 . . ?
C018 C00Z C014 121.7(7) . . ?
C018 C00Z C01N 117.9(7) . . ?
C01N C00Z C014 120.4(7) . . ?
C00S C010 H010 120.2 . . ?
C00S C010 C016 119.6(7) . . ?
C016 C010 H010 120.2 . . ?
C00N C011 C00U 116.2(7) . . ?
C00N C011 H011 121.9 . . ?
C00U C011 H011 121.9 . . ?
C01L C012 C00W 106.8(6) 2_666 . ?
C01T C012 C00W 132.5(6) . . ?
C01T C012 C01L 120.7(7) . 2_666 ?
C00T C014 C00Z 120.7(7) 2_666 . ?
C01G C014 C00T 118.6(7) . 2_666 ?
C01G C014 C00Z 120.6(7) . . ?
C00Y C016 C01J 120.2(7) . . ?
C010 C016 C00Y 119.8(7) . . ?
C010 C016 C01J 120.0(6) . . ?
F001 C017 F009 104.1(7) . . ?
F001 C017 C00P 114.0(7) . . ?
F004 C017 F001 106.5(8) . . ?
F004 C017 F009 104.2(7) . . ?
F004 C017 C00P 114.6(7) . . ?
F009 C017 C00P 112.4(8) . . ?
C00Z C018 H018 119.6 . . ?
C01H C018 C00Z 120.7(8) . . ?
C01H C018 H018 119.6 . . ?
N005 C019 N00D 126.2(6) . 2_666 ?
N005 C019 C01L 124.2(7) . . ?
N00D C019 C01L 109.6(6) 2_666 . ?
N008 C01A N00A 127.6(6) . . ?
N008 C01A C00N 123.4(7) . . ?
N00A C01A C00N 109.0(7) . . ?
C00X C01B C01F 120.1(7) . . ?
C00X C01B C01S 120.0(7) . . ?
C01F C01B C01S 119.8(7) . . ?
N005 C01D N00A 126.2(6) . . ?
N005 C01D C00J 123.6(7) . . ?
N00A C01D C00J 110.3(6) . . ?
C01K C01E C01Y 119.2(9) . . ?
C01Z C01E C01K 118.4(9) . . ?
C01Z C01E C01Y 122.4(9) . . ?
C00O C01F H01F 119.2 . . ?
C01B C01F C00O 121.6(7) . . ?
C01B C01F H01F 119.2 . . ?
C014 C01G H01G 120.6 . . ?
C01L C01G C014 118.7(7) . . ?
C01L C01G H01G 120.6 . . ?
C018 C01H C01O 121.8(8) . . ?
C018 C01H C01W 120.0(8) . . ?
C01O C01H C01W 118.0(8) . . ?
C01N C01I C022 118.7(9) . . ?
C01O C01I C01N 121.1(8) . . ?
C01O C01I C022 119.9(8) . . ?
F007 C01J C016 115.9(6) . . ?
F007 C01J F01U 103.3(8) . . ?
F01U C01J C016 109.2(7) . . ?
F01V C01J F007 109.7(9) . . ?
F01V C01J C016 113.1(9) . . ?
F01V C01J F01U 104.4(10) . . ?
F2 C01J C016 103.5(12) . . ?
F01W C01J C016 110.2(17) . . ?
F01W C01J F2 95.8(18) . . ?
F3 C01J C016 117(2) . . ?
F3 C01J F2 118(3) . . ?
F3 C01J F01W 110(2) . . ?
C01E C01K H01K 119.2 . . ?
C01M C01K C01E 121.6(9) . . ?
C01M C01K H01K 119.2 . . ?
C012 C01L C019 106.4(7) 2_666 . ?
C01G C01L C012 122.3(7) . 2_666 ?
C01G C01L C019 131.3(7) . . ?
C01K C01M C01T 117.9(8) . . ?
C01Q C01M C01K 118.8(7) . . ?
C01Q C01M C01T 123.2(8) . . ?
C00Z C01N H01N 119.9 . . ?
C01I C01N C00Z 120.2(8) . . ?
C01I C01N H01N 119.9 . . ?
C01H C01O H01O 121.0 . . ?
C01I C01O C01H 118.1(7) . . ?
C01I C01O H01O 121.0 . . ?
C01M C01Q H01Q 119.4 . . ?
C01M C01Q C020 121.2(9) . . ?
C020 C01Q H01Q 119.4 . . ?
F00B C01R C00S 113.1(11) . . ?
F00B C01R F013 104.8(11) . . ?
F00F C01R F00B 114.6(12) . . ?
F00F C01R C00S 115.1(9) . . ?
F00F C01R F013 100.3(10) . . ?
F013 C01R C00S 107.2(9) . . ?
F4 C01R C00S 117.3(15) . . ?
F4 C01R F5 104(2) . . ?
F4 C01R F6 106(3) . . ?
F5 C01R C00S 109.8(15) . . ?
F6 C01R C00S 115(2) . . ?
F6 C01R F5 103(2) . . ?
F1A C01S F3A 123(3) . . ?
F1A C01S C01B 115(2) . . ?
F3A C01S C01B 100.3(17) . . ?
F2A C01S F1A 102(3) . . ?
F2A C01S F3A 104(3) . . ?
F2A C01S C01B 113(3) . . ?
F1B C01S C01B 114.1(9) . . ?
F1B C01S F2B 107.7(11) . . ?
F1B C01S F3B 106.5(10) . . ?
F2B C01S C01B 111.3(9) . . ?
F3B C01S C01B 114.5(9) . . ?
F3B C01S F2B 101.9(10) . . ?
C00T C01T C012 116.4(6) . . ?
C00T C01T C01M 119.8(7) . . ?
C012 C01T C01M 123.6(7) . . ?
F00G C01W C01H 116.0(17) . . ?
F00G C01W F01P 103.2(19) . . ?
F00G C01W F021 113(2) . . ?
F01P C01W C01H 107.4(11) . . ?
F021 C01W C01H 115.2(12) . . ?
F021 C01W F01P 100.0(14) . . ?
F7 C01W C01H 115.0(16) . . ?
F7 C01W F01Q 112(2) . . ?
F7 C01W F00H 106.4(19) . . ?
F01Q C01W C01H 114.1(17) . . ?
F01Q C01W F00H 98(2) . . ?
F00H C01W C01H 109.8(14) . . ?
F006 C01Y F00E 108.0(10) . . ?
F006 C01Y F00L 106.2(9) . . ?
F006 C01Y C01E 114.4(8) . . ?
F00E C01Y C01E 110.9(8) . . ?
F00L C01Y F00E 104.8(8) . . ?
F00L C01Y C01E 111.9(9) . . ?
C01E C01Z H01Z 119.9 . . ?
C020 C01Z C01E 120.3(8) . . ?
C020 C01Z H01Z 119.9 . . ?
C01Q C020 C023 121.4(9) . . ?
C01Z C020 C01Q 119.5(9) . . ?
C01Z C020 C023 118.8(8) . . ?
F002 C022 F015 107(2) . . ?
F002 C022 C01I 106.2(17) . . ?
F015 C022 C01I 105.0(12) . . ?
C01I C022 F00I 107.2(13) . . ?
F8 C022 F00I 99.6(15) . . ?
F8 C022 C01I 119.0(14) . . ?
F8 C022 F9 106.3(18) . . ?
F00J C022 F002 117(3) . . ?
F00J C022 F015 104.7(15) . . ?
F00J C022 C01I 115.6(16) . . ?
F9 C022 F00I 99(3) . . ?
F9 C022 C01I 121.4(19) . . ?
F01X C023 C020 114.9(12) . . ?
F01X C023 F024 105.2(13) . . ?
F01X C023 F025 107.4(13) . . ?
F024 C023 C020 108.9(10) . . ?
F025 C023 C020 115.2(12) . . ?
F025 C023 F024 104.3(15) . . ?
F0 C023 C020 103.3(17) . . ?
F01Y C023 C020 109.5(16) . . ?
F01Y C023 F0 109(2) . . ?
F1 C023 C020 114.3(15) . . ?
F1 C023 F0 98(2) . . ?
F1 C023 F01Y 121(2) . . ?
Mg00 O1 H1A 127.9 . . ?
Mg00 O1 H1B 127.6 . . ?
H1A O1 H1B 104.5 . . ?

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
Mg00 N00A C01A N008 -21.0(12) . . . . ?
Mg00 N00A C01A N008 28.8(12) 2_666 . . . ?
Mg00 N00A C01A C00N 159.2(6) . . . . ?
Mg00 N00A C01A C00N -150.9(6) 2_666 . . . ?
Mg00 N00A C01D N005 19.3(12) . . . . ?
Mg00 N00A C01D N005 -31.2(12) 2_666 . . . ?
Mg00 N00A C01D C00J -160.4(5) . . . . ?
Mg00 N00A C01D C00J 149.2(5) 2_666 . . . ?
Mg00 N00D C00W N008 29.2(12) . . . . ?
Mg00 N00D C00W N008 -20.9(12) 2_666 . . . ?
Mg00 N00D C00W C012 -152.7(6) . . . . ?
Mg00 N00D C00W C012 157.1(6) 2_666 . . . ?
N005 C019 C01L C012 -173.7(8) . . . 2_666 ?
N005 C019 C01L C01G 4.4(15) . . . . ?
N008 C00W C012 C01L 175.5(8) . . . 2_666 ?
N008 C00W C012 C01T -7.1(15) . . . . ?
N00D C00W C012 C01L -2.6(10) . . . 2_666 ?
N00D C00W C012 C01T 174.8(9) . . . . ?
N00D C019 C01L C012 2.7(9) 2_666 . . 2_666 ?
N00D C019 C01L C01G -179.3(9) 2_666 . . . ?
C00H C00M C00S C010 1.0(12) . . . . ?
C00H C00M C00S C01R -179.3(8) . . . . ?
C00H C00U C011 C00N 176.0(7) . . . . ?
C00H C00Y C016 C010 0.6(12) . . . . ?
C00H C00Y C016 C01J -177.1(8) . . . . ?
C00J C00N C011 C00U 0.3(12) . . . . ?
C00J C00N C01A N008 -177.5(8) . . . . ?
C00J C00N C01A N00A 2.3(10) . . . . ?
C00K C00U C011 C00N 0.6(11) . . . . ?
C00M C00H C00U C00K 49.1(11) . . . . ?
C00M C00H C00U C011 -126.3(8) . . . . ?
C00M C00H C00Y C016 -0.6(11) . . . . ?
C00M C00S C010 C016 -0.9(12) . . . . ?
C00M C00S C01R F00B -169.1(11) . . . . ?
C00M C00S C01R F00F -34.7(15) . . . . ?
C00M C00S C01R F013 75.9(10) . . . . ?
C00M C00S C01R F4 37(2) . . . . ?
C00M C00S C01R F5 -81.6(17) . . . . ?
C00M C00S C01R F6 162(2) . . . . ?
C00N C00J C00Q C00K -0.8(11) . . . . ?
C00N C00J C00Q C00O 179.9(8) . . . . ?
C00N C00J C01D N005 -176.6(8) . . . . ?
C00N C00J C01D N00A 3.1(9) . . . . ?
C00P C00X C01B C01F -1.1(12) . . . . ?
C00P C00X C01B C01S -179.1(8) . . . . ?
C00Q C00J C00N C011 -0.1(13) . . . . ?
C00Q C00J C00N C01A 178.9(7) . . . . ?
C00Q C00J C01D N005 0.9(15) . . . . ?
C00Q C00J C01D N00A -179.5(9) . . . . ?
C00Q C00K C00U C00H -177.2(7) . . . . ?
C00Q C00K C00U C011 -1.8(12) . . . . ?
C00Q C00O C00V C00P 174.6(7) . . . . ?
C00Q C00O C01F C01B -176.1(8) . . . . ?
C00S C010 C016 C00Y 0.2(12) . . . . ?
C00S C010 C016 C01J 177.9(7) . . . . ?
C00T C014 C01G C01L 0.9(12) 2_666 . . . ?
C00U C00H C00M C00S 179.8(7) . . . . ?
C00U C00H C00Y C016 179.4(7) . . . . ?
C00U C00K C00Q C00J 1.8(11) . . . . ?
C00U C00K C00Q C00O -178.9(7) . . . . ?
C00V C00O C00Q C00J 51.7(12) . . . . ?
C00V C00O C00Q C00K -127.5(8) . . . . ?
C00V C00O C01F C01B -1.8(11) . . . . ?
C00V C00P C00X C01B -0.1(12) . . . . ?
C00V C00P C017 F001 111.0(9) . . . . ?
C00V C00P C017 F004 -12.1(12) . . . . ?
C00V C00P C017 F009 -130.9(8) . . . . ?
C00W N008 C01A N00A -2.5(14) . . . . ?
C00W N008 C01A C00N 177.2(8) . . . . ?
C00W C012 C01T C00T 178.6(9) . . . . ?
C00W C012 C01T C01M -6.8(15) . . . . ?
C00X C00P C00V C00O 0.4(12) . . . . ?
C00X C00P C017 F001 -65.4(11) . . . . ?
C00X C00P C017 F004 171.5(8) . . . . ?
C00X C00P C017 F009 52.7(10) . . . . ?
C00X C01B C01F C00O 2.1(12) . . . . ?
C00X C01B C01S F1A -44(3) . . . . ?
C00X C01B C01S F3A 89.8(18) . . . . ?
C00X C01B C01S F2A -160(3) . . . . ?
C00X C01B C01S F1B 3.2(14) . . . . ?
C00X C01B C01S F2B -118.9(11) . . . . ?
C00X C01B C01S F3B 126.3(11) . . . . ?
C00Y C00H C00M C00S -0.3(11) . . . . ?
C00Y C00H C00U C00K -130.9(8) . . . . ?
C00Y C00H C00U C011 53.7(10) . . . . ?
C00Y C016 C01J F007 -11.6(12) . . . . ?
C00Y C016 C01J F01U 104.5(10) . . . . ?
C00Y C016 C01J F01V -139.6(11) . . . . ?
C00Y C016 C01J F2 -80.1(17) . . . . ?
C00Y C016 C01J F01W 178.4(17) . . . . ?
C00Y C016 C01J F3 51(3) . . . . ?
C00Z C014 C01G C01L 176.9(8) . . . . ?
C00Z C018 C01H C01O -2.5(14) . . . . ?
C00Z C018 C01H C01W -178.2(9) . . . . ?
C010 C00S C01R F00B 10.7(16) . . . . ?
C010 C00S C01R F00F 145.0(11) . . . . ?
C010 C00S C01R F013 -104.4(9) . . . . ?
C010 C00S C01R F4 -143(2) . . . . ?
C010 C00S C01R F5 98.2(17) . . . . ?
C010 C00S C01R F6 -18(2) . . . . ?
C010 C016 C01J F007 170.6(8) . . . . ?
C010 C016 C01J F01U -73.2(11) . . . . ?
C010 C016 C01J F01V 42.7(13) . . . . ?
C010 C016 C01J F2 102.1(17) . . . . ?
C010 C016 C01J F01W 0.6(19) . . . . ?
C010 C016 C01J F3 -127(3) . . . . ?
C011 C00N C01A N008 1.5(14) . . . . ?
C011 C00N C01A N00A -178.7(8) . . . . ?
C014 C00T C01T C012 2.6(12) 2_666 . . . ?
C014 C00T C01T C01M -172.3(8) 2_666 . . . ?
C014 C00Z C018 C01H 177.8(8) . . . . ?
C014 C00Z C01N C01I -177.2(8) . . . . ?
C014 C01G C01L C012 0.9(13) . . . 2_666 ?
C014 C01G C01L C019 -176.9(8) . . . . ?
C017 C00P C00V C00O -175.9(7) . . . . ?
C017 C00P C00X C01B 176.3(7) . . . . ?
C018 C00Z C014 C00T 36.0(12) . . . 2_666 ?
C018 C00Z C014 C01G -139.9(8) . . . . ?
C018 C00Z C01N C01I 0.7(13) . . . . ?
C018 C01H C01O C01I 4.3(14) . . . . ?
C018 C01H C01W F00G 27(2) . . . . ?
C018 C01H C01W F01P -87.6(13) . . . . ?
C018 C01H C01W F021 161.9(15) . . . . ?
C018 C01H C01W F7 -128(2) . . . . ?
C018 C01H C01W F01Q 3(3) . . . . ?
C018 C01H C01W F00H 112.1(17) . . . . ?
C019 N005 C01D N00A 3.6(14) . . . . ?
C019 N005 C01D C00J -176.8(8) . . . . ?
C019 N00D C00W N008 -177.1(8) 2_666 . . . ?
C019 N00D C00W C012 1.0(9) 2_666 . . . ?
C01A N008 C00W N00D -1.9(14) . . . . ?
C01A N008 C00W C012 -179.7(8) . . . . ?
C01A N00A C01D N005 177.9(8) . . . . ?
C01A N00A C01D C00J -1.8(9) . . . . ?
C01A C00N C011 C00U -178.6(8) . . . . ?
C01D N005 C019 N00D 1.7(13) . . . 2_666 ?
C01D N005 C019 C01L 177.5(8) . . . . ?
C01D N00A C01A N008 179.5(8) . . . . ?
C01D N00A C01A C00N -0.3(9) . . . . ?
C01D C00J C00N C011 177.8(7) . . . . ?
C01D C00J C00N C01A -3.2(9) . . . . ?
C01D C00J C00Q C00K -178.0(8) . . . . ?
C01D C00J C00Q C00O 2.8(14) . . . . ?
C01E C01K C01M C01Q 0.0(12) . . . . ?
C01E C01K C01M C01T -176.9(7) . . . . ?
C01E C01Z C020 C01Q 3.0(14) . . . . ?
C01E C01Z C020 C023 176.4(9) . . . . ?
C01F C00O C00Q C00J -134.4(8) . . . . ?
C01F C00O C00Q C00K 46.4(11) . . . . ?
C01F C00O C00V C00P 0.6(11) . . . . ?
C01F C01B C01S F1A 138(3) . . . . ?
C01F C01B C01S F3A -88.2(18) . . . . ?
C01F C01B C01S F2A 22(3) . . . . ?
C01F C01B C01S F1B -174.8(10) . . . . ?
C01F C01B C01S F2B 63.1(13) . . . . ?
C01F C01B C01S F3B -51.7(14) . . . . ?
C01K C01E C01Y F006 -36.3(12) . . . . ?
C01K C01E C01Y F00E 86.2(10) . . . . ?
C01K C01E C01Y F00L -157.1(8) . . . . ?
C01K C01E C01Z C020 -0.5(13) . . . . ?
C01K C01M C01Q C020 2.6(13) . . . . ?
C01K C01M C01T C00T 121.4(9) . . . . ?
C01K C01M C01T C012 -53.0(11) . . . . ?
C01L C012 C01T C00T -4.3(12) 2_666 . . . ?
C01L C012 C01T C01M 170.3(8) 2_666 . . . ?
C01M C01Q C020 C01Z -4.1(14) . . . . ?
C01M C01Q C020 C023 -177.3(10) . . . . ?
C01N C00Z C014 C00T -146.3(8) . . . 2_666 ?
C01N C00Z C014 C01G 37.8(12) . . . . ?
C01N C00Z C018 C01H 0.0(13) . . . . ?
C01N C01I C01O C01H -3.6(14) . . . . ?
C01N C01I C022 F002 153(2) . . . . ?
C01N C01I C022 F00I 52.3(15) . . . . ?
C01N C01I C022 F015 -93.0(14) . . . . ?
C01N C01I C022 F8 -60(2) . . . . ?
C01N C01I C022 F00J 21.9(19) . . . . ?
C01N C01I C022 F9 165(3) . . . . ?
C01O C01H C01W F00G -149(2) . . . . ?
C01O C01H C01W F01P 96.5(13) . . . . ?
C01O C01H C01W F021 -14(2) . . . . ?
C01O C01H C01W F7 56(2) . . . . ?
C01O C01H C01W F01Q -172(2) . . . . ?
C01O C01H C01W F00H -63.8(19) . . . . ?
C01O C01I C01N C00Z 1.2(14) . . . . ?
C01O C01I C022 F002 -32(3) . . . . ?
C01O C01I C022 F00I -132.8(13) . . . . ?
C01O C01I C022 F015 81.9(14) . . . . ?
C01O C01I C022 F8 115.3(18) . . . . ?
C01O C01I C022 F00J -163.3(15) . . . . ?
C01O C01I C022 F9 -20(3) . . . . ?
C01Q C01M C01T C00T -55.4(12) . . . . ?
C01Q C01M C01T C012 130.2(9) . . . . ?
C01Q C020 C023 F01X -173.1(14) . . . . ?
C01Q C020 C023 F024 -55.5(15) . . . . ?
C01Q C020 C023 F025 61.2(19) . . . . ?
C01Q C020 C023 F0 110(2) . . . . ?
C01Q C020 C023 F01Y -134.5(19) . . . . ?
C01Q C020 C023 F1 5(3) . . . . ?
C01R C00S C010 C016 179.3(8) . . . . ?
C01S C01B C01F C00O -179.9(8) . . . . ?
C01T C01M C01Q C020 179.3(8) . . . . ?
C01W C01H C01O C01I -179.9(9) . . . . ?
C01Y C01E C01K C01M 178.9(8) . . . . ?
C01Y C01E C01Z C020 179.6(8) . . . . ?
C01Z C01E C01K C01M -1.0(12) . . . . ?
C01Z C01E C01Y F006 143.6(9) . . . . ?
C01Z C01E C01Y F00E -93.9(11) . . . . ?
C01Z C01E C01Y F00L 22.8(13) . . . . ?
C01Z C020 C023 F01X 13.6(19) . . . . ?
C01Z C020 C023 F024 131.2(12) . . . . ?
C01Z C020 C023 F025 -112.1(16) . . . . ?
C01Z C020 C023 F0 -64(2) . . . . ?
C01Z C020 C023 F01Y 52(2) . . . . ?
C01Z C020 C023 F1 -169(2) . . . . ?
C022 C01I C01N C00Z 176.0(9) . . . . ?
C022 C01I C01O C01H -178.4(9) . . . . ?

_smtbx_masks_special_details     
'A solvent mask was calculated and 185 electrons were found in a volume of 736Å³ in 2 voids per unit cell. This is consistent with the presence of 2.5[C3H6O], 2.5[C6H14] per Formula Unit which account for 205 electrons per unit cell. The electron count is short because the ligand water molecule is only present in one side of the disordered complex, and when it is *not* present, the acetone/hexane solvent fills the void. In order to mask this, the mask was first calculated *including* the bound water molecule and the electron count pointed towards an equal amount of acetone and hexane (plus the water). The final R1 of that masked structure was 7.77%. Since we do not want to lose the information that there *is* a water molecule, we re-calcuated the mask with the ligand in position. This makes it impossible for the mask to evaluate the residual density nearby that bound water molecule, leading to a lower electron count than expected. '
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 720.6 184.2 '2.5 acetone,2.5 hexane'
2 0.500 0.000 0.000 15.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_159aim17            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction obtained from the crystals was weak and high-
angle reflections missing. Thus, collection was reduced to avoid
counting noise. 
;
_vrf_PLAT029_159aim17            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.896 Why?  
RESPONSE: The diffraction obtained from the crystals was weak and high-
angle reflections missing. Thus, collection was reduced to avoid
counting noise.
;
_vrf_PLAT088_159aim17            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.02 Note  
RESPONSE: The diffraction obtained from the crystals was weak and high-
angle reflections missing. Thus, collection was reduced to avoid
counting noise.
;
_vrf_PLAT340_159aim17            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01202 Ang.  
RESPONSE: This is due to lack of high-angle data.
;
_vrf_PLAT420_159aim17            
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: The coordinated oxygen atom is most likely a partial occupation
of water and acetone. In addition, it points into a highly disordered
solvent cloud, which will contain a hydrogen bond acceptor. This was 
not possible to be modelled and thus has been masked by a solvent mask.
;
_vrf_PLAT911_159aim17            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.527        702 Report
RESPONSE: The missing reflections are due to reduced covering at higher angles
due to the low intensity diffraction observed. We thus did not want to record 
background only.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_ke069
_database_code_depnum_ccdc_archive 'CCDC 1989438'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2017-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 N2'
_chemical_formula_sum            'C36 H44 N2'
_chemical_formula_weight         504.73
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9530(12)
_cell_length_b                   11.4420(14)
_cell_length_c                   15.907(2)
_cell_angle_alpha                105.674(4)
_cell_angle_beta                 90.147(4)
_cell_angle_gamma                102.422(4)
_cell_volume                     1529.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0884 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.9217. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_preparation       'Cut from a larger crystal'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.147
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3611
_reflns_number_total             5988
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEXII (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+0.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C6(H6), C24(H24), C10(H10), C12(H12), C14(H14), C8(H8), C26(H26)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C32(H32A,H32B,
 H32C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C16(H16A,
 H16B,H16C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C),
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.7744(3) 0.5026(2) 1.07680(14) 0.0353(6) Uani 1 1 d . . . . .
C28 C 1.0131(2) 0.4023(2) 0.71213(14) 0.0167(5) Uani 1 1 d . . . . .
H28 H 1.0640 0.4295 0.7688 0.020 Uiso 1 1 calc R . . . .
C5 C 0.6560(2) 0.66069(19) 0.83702(14) 0.0147(5) Uani 1 1 d . . . . .
C23 C 0.8754(2) 0.43413(19) 0.70008(14) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.7270(2) 0.5950(2) 0.76790(14) 0.0158(5) Uani 1 1 d . . . . .
H6 H 0.7221 0.6126 0.7130 0.019 Uiso 1 1 calc R . . . .
C24 C 0.8021(3) 0.3963(2) 0.61605(14) 0.0168(5) Uani 1 1 d . . . . .
H24 H 0.7082 0.4188 0.6075 0.020 Uiso 1 1 calc R . . . .
C10 C 0.4379(2) 0.7700(2) 0.85549(14) 0.0164(5) Uani 1 1 d . . . . .
H10 H 0.3827 0.7092 0.8812 0.020 Uiso 1 1 calc R . . . .
C7 C 0.8046(2) 0.50489(19) 0.77547(14) 0.0148(5) Uani 1 1 d . . . . .
C11 C 0.3740(2) 0.8677(2) 0.84826(14) 0.0149(5) Uani 1 1 d . . . . .
C4 C 0.6622(2) 0.6329(2) 0.91745(14) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.4580(2) 0.9540(2) 0.80895(14) 0.0170(5) Uani 1 1 d . . . . .
H12 H 0.4154 1.0211 0.8037 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7435(3) 0.5442(2) 0.92634(14) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.6616(3) 0.8476(2) 0.78586(14) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.7590 0.8396 0.7645 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5820(2) 0.7603(2) 0.82543(14) 0.0151(5) Uani 1 1 d . . . . .
C27 C 1.0788(2) 0.3310(2) 0.64274(15) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.5401(3) 0.7371(2) 1.05665(14) 0.0343(6) Uani 1 1 d . . . . .
C13 C 0.6012(3) 0.9464(2) 0.77704(14) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.8128(3) 0.4805(2) 0.85650(14) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.8661 0.4201 0.8637 0.021 Uiso 1 1 calc R . . . .
C25 C 0.8640(3) 0.3267(2) 0.54525(14) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.2230(3) 0.8852(2) 0.88993(15) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.7588(3) 0.5208(2) 1.01000(16) 0.0234(6) Uani 1 1 d . . . . .
C26 C 1.0016(3) 0.2952(2) 0.56081(15) 0.0198(5) Uani 1 1 d . . . . .
H26 H 1.0448 0.2468 0.5129 0.024 Uiso 1 1 calc R . . . .
C33 C 1.2298(3) 0.2958(2) 0.65963(15) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.5936(3) 0.6934(2) 0.99344(16) 0.0228(6) Uani 1 1 d . . . . .
C19 C 0.6952(3) 1.0448(2) 0.73728(15) 0.0210(5) Uani 1 1 d . . . . .
C29 C 0.7867(3) 0.2812(2) 0.45256(15) 0.0224(6) Uani 1 1 d . . . . .
C35 C 1.2071(3) 0.2209(2) 0.72717(17) 0.0282(6) Uani 1 1 d . . . . .
H35A H 1.1756 0.2711 0.7815 0.042 Uiso 1 1 calc GR . . . .
H35B H 1.3036 0.1990 0.7389 0.042 Uiso 1 1 calc GR . . . .
H35C H 1.1277 0.1446 0.7042 0.042 Uiso 1 1 calc GR . . . .
C34 C 1.2819(3) 0.2166(2) 0.57645(16) 0.0318(6) Uani 1 1 d . . . . .
H34A H 1.2039 0.1392 0.5539 0.048 Uiso 1 1 calc GR . . . .
H34B H 1.3789 0.1967 0.5897 0.048 Uiso 1 1 calc GR . . . .
H34C H 1.2963 0.2628 0.5324 0.048 Uiso 1 1 calc GR . . . .
C36 C 1.3554(3) 0.4138(2) 0.69617(18) 0.0315(6) Uani 1 1 d . . . . .
H36A H 1.3722 0.4617 0.6531 0.047 Uiso 1 1 calc GR . . . .
H36B H 1.4506 0.3906 0.7085 0.047 Uiso 1 1 calc GR . . . .
H36C H 1.3237 0.4645 0.7503 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.8961(3) 0.3282(3) 0.38917(16) 0.0341(7) Uani 1 1 d . . . . .
H32A H 0.9247 0.4194 0.4081 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.8454 0.3003 0.3303 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.9884 0.2949 0.3885 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.5981(3) 1.1278(3) 0.71413(19) 0.0363(7) Uani 1 1 d . . . . .
H22A H 0.5123 1.0761 0.6730 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.6614 1.1872 0.6871 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.5583 1.1734 0.7674 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.8192(3) 1.1313(2) 0.80671(18) 0.0330(7) Uani 1 1 d . . . . .
H21A H 0.7705 1.1709 0.8585 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.8800 1.1955 0.7828 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.8863 1.0826 0.8231 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.1400(3) 0.9593(3) 0.84629(18) 0.0373(7) Uani 1 1 d . . . . .
H18A H 0.2035 1.0433 0.8548 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.0419 0.9646 0.8725 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.1215 0.9173 0.7835 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.1137(3) 0.7609(2) 0.8835(2) 0.0368(7) Uani 1 1 d . . . . .
H16A H 0.0970 0.7112 0.8222 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.0157 0.7754 0.9063 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.1581 0.7161 0.9180 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.6404(3) 0.3275(3) 0.44657(17) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.5656 0.2945 0.4840 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.5976 0.2989 0.3858 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.6642 0.4187 0.4660 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.2626(3) 0.9566(3) 0.98569(16) 0.0393(7) Uani 1 1 d . . . . .
H17A H 0.3149 0.9093 1.0143 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.1683 0.9685 1.0147 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.3300 1.0379 0.9898 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.7689(4) 0.9847(3) 0.65645(19) 0.0481(9) Uani 1 1 d . . . . .
H20A H 0.8415 0.9401 0.6724 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.8234 1.0491 0.6306 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.6895 0.9260 0.6139 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.7473(4) 0.1382(2) 0.42442(18) 0.0453(8) Uani 1 1 d . . . . .
H31A H 0.8412 0.1077 0.4259 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.6990 0.1080 0.3649 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.6764 0.1075 0.4646 0.068 Uiso 1 1 calc GR . . . .


_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
N1 C1 1.150(3) . ?
C28 H28 0.9500 . ?
C28 C23 1.385(3) . ?
C28 C27 1.397(3) . ?
C5 C6 1.393(3) . ?
C5 C4 1.403(3) . ?
C5 C9 1.487(3) . ?
C23 C24 1.402(3) . ?
C23 C7 1.482(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C10 C9 1.393(3) . ?
C7 C8 1.395(3) . ?
C11 C12 1.396(3) . ?
C11 C15 1.535(3) . ?
C4 C3 1.405(3) . ?
C4 C2 1.433(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C3 C8 1.382(3) . ?
C3 C1 1.438(3) . ?
C14 H14 0.9500 . ?
C14 C9 1.392(3) . ?
C14 C13 1.392(3) . ?
C27 C26 1.389(3) . ?
C27 C33 1.534(3) . ?
N2 C2 1.151(3) . ?
C13 C19 1.535(3) . ?
C8 H8 0.9500 . ?
C25 C26 1.396(3) . ?
C25 C29 1.533(3) . ?
C15 C18 1.529(3) . ?
C15 C16 1.520(3) . ?
C15 C17 1.521(3) . ?
C26 H26 0.9500 . ?
C33 C35 1.534(3) . ?
C33 C34 1.526(3) . ?
C33 C36 1.531(3) . ?
C19 C22 1.529(3) . ?
C19 C21 1.537(3) . ?
C19 C20 1.510(4) . ?
C29 C32 1.528(3) . ?
C29 C30 1.527(4) . ?
C29 C31 1.535(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C23 C28 H28 119.3 . . ?
C23 C28 C27 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C6 C5 C4 117.97(19) . . ?
C6 C5 C9 120.1(2) . . ?
C4 C5 C9 121.91(19) . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 C7 120.4(2) . . ?
C24 C23 C7 120.4(2) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.1(2) . . ?
C7 C6 H6 118.5 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C6 C7 C23 121.8(2) . . ?
C6 C7 C8 118.2(2) . . ?
C8 C7 C23 119.98(19) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C15 120.3(2) . . ?
C12 C11 C15 121.7(2) . . ?
C5 C4 C3 119.38(19) . . ?
C5 C4 C2 123.4(2) . . ?
C3 C4 C2 117.1(2) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.1(2) . . ?
C13 C12 H12 118.4 . . ?
C4 C3 C1 119.8(2) . . ?
C8 C3 C4 121.3(2) . . ?
C8 C3 C1 119.0(2) . . ?
C9 C14 H14 119.4 . . ?
C9 C14 C13 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C10 C9 C5 121.5(2) . . ?
C14 C9 C5 118.7(2) . . ?
C14 C9 C10 119.8(2) . . ?
C28 C27 C33 119.6(2) . . ?
C26 C27 C28 117.2(2) . . ?
C26 C27 C33 123.2(2) . . ?
C12 C13 C14 117.4(2) . . ?
C12 C13 C19 122.6(2) . . ?
C14 C13 C19 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 C7 120.1(2) . . ?
C3 C8 H8 120.0 . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 C29 123.2(2) . . ?
C26 C25 C29 119.4(2) . . ?
C18 C15 C11 111.92(19) . . ?
C16 C15 C11 111.63(19) . . ?
C16 C15 C18 107.6(2) . . ?
C16 C15 C17 109.5(2) . . ?
C17 C15 C11 107.24(18) . . ?
C17 C15 C18 108.9(2) . . ?
N1 C1 C3 178.5(3) . . ?
C27 C26 C25 123.4(2) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C27 C33 C35 109.03(18) . . ?
C34 C33 C27 111.8(2) . . ?
C34 C33 C35 108.4(2) . . ?
C34 C33 C36 108.9(2) . . ?
C36 C33 C27 109.91(19) . . ?
C36 C33 C35 108.7(2) . . ?
N2 C2 C4 176.2(2) . . ?
C13 C19 C21 108.15(19) . . ?
C22 C19 C13 112.09(19) . . ?
C22 C19 C21 106.2(2) . . ?
C20 C19 C13 111.2(2) . . ?
C20 C19 C22 109.1(2) . . ?
C20 C19 C21 110.0(2) . . ?
C25 C29 C31 108.78(19) . . ?
C32 C29 C25 109.79(19) . . ?
C32 C29 C31 109.1(2) . . ?
C30 C29 C25 112.5(2) . . ?
C30 C29 C32 107.6(2) . . ?
C30 C29 C31 109.0(2) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal soaked in perfluoro polyether oil and mounted on MiTeGen sample holder directly into the pre-cooled cryostream'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ke070
_database_code_depnum_ccdc_archive 'CCDC 1989434'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
katharina.edkins@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H176 N8 Zn, C144 H178 N8 O Zn'
_chemical_formula_sum            'C288 H354 N16 O Zn2'
_chemical_formula_weight         4186.59
_chemical_melting_point          ?
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.5182(8)
_cell_length_b                   19.5876(9)
_cell_length_c                   22.5521(9)
_cell_angle_alpha                99.467(3)
_cell_angle_beta                 111.596(2)
_cell_angle_gamma                95.906(2)
_cell_volume                     7781.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4660
_cell_measurement_temperature    120
_cell_measurement_theta_max      48.89
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2262
_exptl_crystal_recrystallization_method 
'Crystallised by slow evaporation from acetone'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2699
_diffrn_reflns_av_unetI/netI     0.2307
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101564
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.104
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8419
_reflns_number_total             31289
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEXII (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00074(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         31289
_refine_ls_number_restraints     1354
_refine_ls_R_factor_all          0.2863
_refine_ls_R_factor_gt           0.1402
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1842P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3666
_refine_ls_wR_factor_ref         0.4498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C03Y) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Zn02(0.5) O046(0.5) H04D(0.5) H04E(0.5)
5.a Riding coordinates:
 C045(H04S,H04R,H04T), C3(H3A,H3B,H3C), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,
 H2AC), C9(H9A,H9B,H9C)
5.b Rotating group:
 O046(H04D,H04E)
5.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00I(H00I), C00L(H00L), C00N(H00N), C00P(H00P),
 C00S(H00S), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C017(H017),
 C01C(H01C), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01L),
 C01O(H01O), C01P(H01P), C01T(H01T), C01Y(H01Y), C023(H023), C026(H026),
 C027(H027), C029(H029), C02D(H02T), C02G(H02G), C02H(H02H), C02J(H02J),
 C02Q(H02Q), C02X(H02X)
5.d Idealised Me refined as rotating group:
 C022(H02P,H02R,H02S), C02F(H02A,H02B,H02C), C02K(H02D,H02E,H02F), C02L(H02U,
 H02V,H02W), C02U(H02Y,H,HA), C02W(H02I,H02K,H02L), C02Z(H02M,H02N,H02O),
 C032(H1,HB,HC), C034(H03A,H03B,H03C), C035(H2,HD,HE), C036(H03D,H03E,H03F),
 C037(H3,HF,HG), C038(H4,HH,HI), C039(H03G,H03H,H03I), C03A(H03J,H03K,H03L),
 C03B(H03M,H03N,H03O), C03C(H5,HJ,HK), C03D(H6,HL,HM), C03F(H7,HN,HO), C03G(H8,
 HP,HQ), C03J(H03P,H03Q,H03R), C03K(H03S,H03T,H03U), C03L(H9,HR,HS), C03M(H03V,
 H03W,H03X), C03O(H10,HT,HU), C03P(H11,HV,HW), C03Q(H03Y,HX,HY), C03T(H12,HZ,
 H16), C03U(H13,H17,H18), C03W(H03Z,H19,H20), C03X(H14,H21,H22), C03Y(H15,H23,
 H24), C03Z(H03,H25,H26), C040(H04I,H04J,H04K), C041(H04A,H04B,H04C), C042(H04L,
 H04M,H04N), C044(H04O,H04P,H04Q), C048(H04F,H04G,H04H), C049(H04U,H04V,H04W),
 C04A(H04X,H04Y,H27), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.500000 0.000000 0.500000 0.1823(18) Uani 1 2 d S . P . .
Zn02 Zn 0.51511(15) 0.52409(14) 0.50008(14) 0.0712(8) Uani 0.5 1 d . . P . .
N003 N 0.4798(4) -0.0151(4) 0.3426(3) 0.0637(18) Uani 1 1 d . . . . .
N004 N 0.3478(4) 0.0773(4) 0.4713(3) 0.0609(17) Uani 1 1 d . . . . .
N005 N 0.4284(4) 0.0257(4) 0.4219(3) 0.069(2) Uani 1 1 d . . . . .
N006 N 0.6537(4) 0.4229(4) 0.5347(3) 0.0695(19) Uani 1 1 d . . . . .
N008 N 0.4453(4) 0.0377(4) 0.5541(3) 0.0641(18) Uani 1 1 d . . . . .
N009 N 0.4187(4) 0.5111(4) 0.4188(3) 0.077(2) Uani 1 1 d . . . . .
N00A N 0.4618(4) 0.4512(4) 0.3381(3) 0.079(2) Uani 1 1 d . . . . .
N00B N 0.5498(4) 0.4503(4) 0.4471(3) 0.080(2) Uani 1 1 d . . . . .
C00C C 0.4831(5) 0.0415(5) 0.1731(4) 0.0604(17) Uani 1 1 d . . . . .
C00D C 0.3335(5) -0.0040(4) 0.1426(4) 0.0578(18) Uani 1 1 d . . . . .
H00D H 0.282188 -0.020307 0.132739 0.069 Uiso 1 1 calc R U . . .
C00E C 0.3791(5) 0.0301(5) 0.2059(4) 0.0598(18) Uani 1 1 d . . . . .
C00F C 0.4114(4) 0.0716(4) 0.6393(4) 0.0553(17) Uani 1 1 d . . . . .
C00G C 0.2484(4) 0.1136(5) 0.2728(4) 0.0617(18) Uani 1 1 d . . . . .
C00H C 0.7489(4) 0.2140(4) 0.3915(4) 0.0597(17) Uani 1 1 d . . . . .
H00H H 0.727721 0.214096 0.423304 0.072 Uiso 1 1 calc R U . . .
C00I C 0.4358(5) 0.0091(5) 0.1111(4) 0.063(2) Uani 1 1 d . . . . .
H00I H 0.456245 0.003005 0.078761 0.075 Uiso 1 1 calc R U . . .
C00J C 0.2335(5) 0.1356(5) 0.5358(4) 0.0642(17) Uani 1 1 d . . . . .
C00K C 0.3692(5) 0.0468(5) 0.3197(4) 0.062(2) Uani 1 1 d . . . . .
C00L C 0.1276(5) 0.1265(5) 0.1813(4) 0.0632(18) Uani 1 1 d . . . . .
H00L H 0.126887 0.081796 0.156933 0.076 Uiso 1 1 calc R U . . .
C00M C 0.3706(5) 0.0587(5) 0.4235(4) 0.069(2) Uani 1 1 d . . . . .
C00N C 0.2847(4) 0.0837(5) 0.2323(4) 0.0624(19) Uani 1 1 d . . . . .
H00N H 0.265541 0.086975 0.187726 0.075 Uiso 1 1 calc R U . . .
C00O C 0.2512(5) 0.5697(5) 0.3138(4) 0.069(2) Uani 1 1 d . . . . .
C00P C 0.3248(5) 0.1710(5) 0.8877(4) 0.064(2) Uani 1 1 d . . . . .
H00P H 0.318004 0.183958 0.927405 0.077 Uiso 1 1 calc R U . . .
C00Q C 0.2631(5) 0.5231(5) 0.2093(4) 0.0670(19) Uani 1 1 d . . . . .
C00R C 0.7962(5) 0.1666(5) 0.3870(4) 0.074(2) Uani 1 1 d . . . . .
C00S C 0.1889(5) 0.2222(5) 0.2780(4) 0.0677(19) Uani 1 1 d . . . . .
H00S H 0.227940 0.241055 0.319691 0.081 Uiso 1 1 calc R U . . .
C00T C 0.1864(5) 0.1541(5) 0.2442(4) 0.0662(18) Uani 1 1 d . . . . .
C00U C 0.3496(5) 0.1191(5) 0.7072(4) 0.0625(19) Uani 1 1 d . . . . .
C00V C 0.2987(5) 0.1354(5) 0.6539(4) 0.068(2) Uani 1 1 d . . . . .
H00V H 0.260641 0.158507 0.660127 0.082 Uiso 1 1 calc R U . . .
C00W C 0.2976(5) 0.1211(5) 0.5904(4) 0.0637(19) Uani 1 1 d . . . . .
C00X C 0.2733(4) 0.1068(5) 0.3360(4) 0.064(2) Uani 1 1 d . . . . .
H00X H 0.250123 0.125491 0.363940 0.077 Uiso 1 1 calc R U . . .
C00Y C 0.4083(5) 0.0868(4) 0.7013(4) 0.061(2) Uani 1 1 d . . . . .
H00Y H 0.444818 0.075442 0.737990 0.073 Uiso 1 1 calc R U . . .
C00Z C 0.0723(5) 0.1639(5) 0.1559(4) 0.0681(18) Uani 1 1 d . . . . .
C010 C 0.2733(5) 0.1197(5) 0.7755(4) 0.0614(19) Uani 1 1 d . . . . .
H010 H 0.231471 0.095670 0.737123 0.074 Uiso 1 1 calc R U . . .
C011 C 0.4301(5) 0.0142(5) 0.3616(4) 0.064(2) Uani 1 1 d . . . . .
C012 C 0.3321(4) 0.0729(5) 0.3586(4) 0.0611(19) Uani 1 1 d . . . . .
C013 C 0.3959(5) 0.1884(5) 0.8879(4) 0.0618(18) Uani 1 1 d . . . . .
C014 C 0.3429(5) 0.1379(5) 0.7725(4) 0.0640(19) Uani 1 1 d . . . . .
C015 C 0.6778(5) 0.3070(4) 0.3583(4) 0.0607(16) Uani 1 1 d . . . . .
C016 C 0.7323(5) 0.2597(5) 0.3519(4) 0.0624(17) Uani 1 1 d . . . . .
C017 C 0.3939(5) 0.3708(5) 0.1218(4) 0.0644(18) Uani 1 1 d . . . . .
H017 H 0.354184 0.374584 0.083179 0.077 Uiso 1 1 calc R U . . .
C018 C 0.2652(5) 0.1366(5) 0.8339(4) 0.068(2) Uani 1 1 d . . . . .
C019 C 0.3579(5) 0.0883(5) 0.5837(4) 0.066(2) Uani 1 1 d . . . . .
C01A C 0.3445(5) 0.0512(5) 0.2534(4) 0.0617(19) Uani 1 1 d . . . . .
C01B C 0.5671(5) 0.3574(5) 0.2988(4) 0.0668(18) Uani 1 1 d . . . . .
C01C C 0.2280(5) 0.5584(5) 0.2456(4) 0.068(2) Uani 1 1 d . . . . .
H01C H 0.184893 0.576310 0.222378 0.082 Uiso 1 1 calc R U . . .
C01D C 0.5703(5) 0.3898(5) 0.3613(4) 0.071(2) Uani 1 1 d . . . . .
C01E C 0.3854(5) 0.3152(5) 0.1501(4) 0.0682(17) Uani 1 1 d . . . . .
C01F C 0.1282(5) 0.1014(5) 0.4329(4) 0.0646(16) Uani 1 1 d . . . . .
C01G C 0.6229(5) 0.3170(4) 0.2988(4) 0.0625(18) Uani 1 1 d . . . . .
H01G H 0.624174 0.295870 0.258224 0.075 Uiso 1 1 calc R U . . .
C01H C 0.4030(5) 0.1711(4) 0.8293(4) 0.0603(19) Uani 1 1 d . . . . .
H01H H 0.450780 0.182310 0.827785 0.072 Uiso 1 1 calc R U . . .
C01I C 0.2437(5) 0.5678(5) 0.1074(5) 0.079(2) Uani 1 1 d . . . . .
H01I H 0.277193 0.609798 0.134050 0.094 Uiso 1 1 calc R U . . .
C01J C 0.0938(5) 0.6532(5) 0.3800(4) 0.071(2) Uani 1 1 d . . . . .
H01J H 0.057432 0.671709 0.393403 0.086 Uiso 1 1 calc R U . . .
C01K C 0.8138(5) 0.2204(5) 0.3011(4) 0.072(2) Uani 1 1 d . . . . .
C01L C 0.4447(5) 0.3124(5) 0.2085(4) 0.0681(19) Uani 1 1 d . . . . .
H01L H 0.440412 0.274563 0.229137 0.082 Uiso 1 1 calc R U . . .
C01M C 0.3512(5) 0.5057(5) 0.3102(4) 0.068(2) Uani 1 1 d . . . . .
C01N C 0.6250(5) 0.3798(5) 0.4174(4) 0.068(2) Uani 1 1 d . . . . .
C01O C 0.3247(5) 0.4940(5) 0.2421(4) 0.070(2) Uani 1 1 d . . . . .
H01O H 0.348104 0.466820 0.218806 0.084 Uiso 1 1 calc R U . . .
C01P C 0.1091(5) 0.1676(5) 0.4468(5) 0.075(2) Uani 1 1 d . . . . .
H01P H 0.065797 0.178413 0.415560 0.090 Uiso 1 1 calc R U . . .
C01Q C 0.1488(5) 0.2165(5) 0.5021(5) 0.0738(19) Uani 1 1 d . . . . .
C01R C 0.5348(5) -0.0389(5) 0.3827(4) 0.065(2) Uani 1 1 d . . . . .
C01S C 0.4579(6) 0.4213(6) 0.1474(5) 0.077(2) Uani 1 1 d . . . . .
C01T C 0.1700(6) 0.6561(5) 0.3184(5) 0.082(3) Uani 1 1 d . . . . .
H01T H 0.186459 0.676805 0.289571 0.098 Uiso 1 1 calc R U . . .
C01U C 0.3808(5) 0.0659(5) 0.5302(4) 0.067(2) Uani 1 1 d . . . . .
C01V C 0.5097(5) 0.3638(5) 0.2367(4) 0.0710(18) Uani 1 1 d . . . . .
C01W C 0.3596(5) -0.0158(4) 0.0913(4) 0.0594(17) Uani 1 1 d . . . . .
C01X C 0.2003(5) 0.6031(5) 0.3416(4) 0.069(2) Uani 1 1 d . . . . .
C01Y C 0.4559(5) 0.0522(5) 0.2204(4) 0.064(2) Uani 1 1 d . . . . .
H01Y H 0.488707 0.074930 0.263789 0.077 Uiso 1 1 calc R U . . .
C01Z C 0.2307(5) 0.5147(5) 0.1366(4) 0.0676(18) Uani 1 1 d . . . . .
C020 C 0.3143(5) 0.5425(5) 0.3452(4) 0.068(2) Uani 1 1 d . . . . .
C021 C 0.1138(6) 0.6818(6) 0.3361(5) 0.089(3) Uani 1 1 d . . . . .
C022 C 0.6100(5) 0.0987(5) 0.2577(4) 0.077(2) Uani 1 1 d . . . . .
H02P H 0.585246 0.132136 0.276290 0.115 Uiso 1 1 calc R U . . .
H02R H 0.659914 0.122222 0.264436 0.115 Uiso 1 1 calc R U . . .
H02S H 0.614620 0.058950 0.279347 0.115 Uiso 1 1 calc R U . . .
C023 C 0.5139(5) 0.4168(5) 0.2039(4) 0.075(2) Uani 1 1 d . . . . .
H023 H 0.557867 0.451821 0.221639 0.090 Uiso 1 1 calc R U . . .
C024 C 0.5652(5) 0.0731(5) 0.1873(4) 0.0713(17) Uani 1 1 d . . . . .
C025 C 0.1244(5) 0.5981(5) 0.4062(4) 0.0686(19) Uani 1 1 d . . . . .
C026 C 0.1947(5) 0.0882(5) 0.4799(4) 0.0647(18) Uani 1 1 d . . . . .
H026 H 0.211818 0.045356 0.471540 0.078 Uiso 1 1 calc R U . . .
C027 C 0.0800(5) 0.2316(5) 0.1903(4) 0.072(2) Uani 1 1 d . . . . .
H027 H 0.044627 0.259409 0.170678 0.086 Uiso 1 1 calc R U . . .
C028 C 0.5226(5) 0.4353(5) 0.3816(4) 0.071(2) Uani 1 1 d . . . . .
C029 C 0.6792(5) 0.3391(5) 0.4171(4) 0.072(2) Uani 1 1 d . . . . .
H029 H 0.716060 0.333882 0.456861 0.087 Uiso 1 1 calc R U . . .
C02A C 0.6394(5) 0.4535(5) 0.5846(4) 0.077(3) Uani 1 1 d . . . . .
C02B C 0.6114(5) 0.4220(6) 0.4736(4) 0.078(3) Uani 1 1 d . . . . .
C02C C 0.0785(5) 0.0466(6) 0.3718(5) 0.083(2) Uani 1 1 d . . . . .
C02D C 0.2096(5) 0.2001(5) 0.5460(4) 0.0691(19) Uani 1 1 d . . . . .
H02T H 0.237618 0.233617 0.585710 0.083 Uiso 1 1 calc R U . . .
C02E C 0.1357(5) 0.2619(5) 0.2515(5) 0.0698(18) Uani 1 1 d . . . . .
C02F C 0.1028(5) 0.6255(5) 0.5111(4) 0.073(2) Uani 1 1 d . . . . .
H02A H 0.155838 0.642946 0.538879 0.109 Uiso 1 1 calc R U . . .
H02B H 0.077577 0.606069 0.536615 0.109 Uiso 1 1 calc R U . . .
H02C H 0.079417 0.664255 0.494771 0.109 Uiso 1 1 calc R U . . .
C02G C 0.7611(5) 0.2621(5) 0.3060(4) 0.069(2) Uani 1 1 d . . . . .
H02G H 0.745423 0.292483 0.276649 0.083 Uiso 1 1 calc R U . . .
C02H C 0.1779(5) 0.5736(5) 0.3856(4) 0.065(2) Uani 1 1 d . . . . .
H02H H 0.199967 0.535906 0.401692 0.078 Uiso 1 1 calc R U . . .
C02I C 0.3165(6) 0.2598(6) 0.1241(5) 0.082(2) Uani 1 1 d . . . . .
C02J C 0.1601(6) 0.5030(6) 0.0060(5) 0.087(3) Uani 1 1 d . . . . .
H02J H 0.136074 0.498712 -0.039822 0.104 Uiso 1 1 calc R U . . .
C02K C 0.1399(5) 0.5132(5) 0.4793(4) 0.078(2) Uani 1 1 d . . . . .
H02D H 0.134739 0.474124 0.443826 0.118 Uiso 1 1 calc R U . . .
H02E H 0.121371 0.495457 0.509814 0.118 Uiso 1 1 calc R U . . .
H02F H 0.192833 0.535067 0.502565 0.118 Uiso 1 1 calc R U . . .
C02L C 0.6040(4) 0.0198(5) 0.1603(4) 0.072(2) Uani 1 1 d . . . . .
H02U H 0.610502 -0.017851 0.184593 0.109 Uiso 1 1 calc R U . . .
H02V H 0.653153 0.043273 0.165008 0.109 Uiso 1 1 calc R U . . .
H02W H 0.573380 -0.000284 0.113987 0.109 Uiso 1 1 calc R U . . .
C02M C 0.4619(6) 0.2266(7) 0.9492(5) 0.091(2) Uani 1 1 d . . . . .
C02N C 0.2105(6) 0.5631(6) 0.0411(5) 0.081(2) Uani 1 1 d . . . . .
C02O C 0.0108(5) 0.1299(6) 0.0883(5) 0.082(2) Uani 1 1 d . . . . .
C02P C 0.3071(5) -0.0550(5) 0.0236(4) 0.0728(18) Uani 1 1 d . . . . .
C02Q C 0.1783(5) 0.4539(5) 0.0973(4) 0.075(2) Uani 1 1 d . . . . .
H02Q H 0.169201 0.416905 0.117381 0.090 Uiso 1 1 calc R U . . .
C02R C 0.1865(5) 0.1136(6) 0.8336(5) 0.082(2) Uani 1 1 d . . . . .
C02S C 0.8468(6) 0.2228(6) 0.2490(5) 0.088(2) Uani 1 1 d . . . . .
C02T C 0.8195(6) 0.1155(6) 0.4314(5) 0.083(2) Uani 1 1 d . . . . .
C02U C 0.2791(5) -0.1276(5) 0.0237(4) 0.084(2) Uani 1 1 d . . . . .
H02Y H 0.321206 -0.152680 0.037793 0.127 Uiso 1 1 calc R U . . .
H H 0.243817 -0.151563 -0.020390 0.127 Uiso 1 1 calc R U . . .
HA H 0.253584 -0.126901 0.053968 0.127 Uiso 1 1 calc R U . . .
C02V C 0.1404(5) 0.4460(5) 0.0319(4) 0.074(2) Uani 1 1 d . . . . .
C02W C 0.3329(6) 0.1853(5) 0.1133(5) 0.089(3) Uani 1 1 d . . . . .
H02I H 0.355579 0.172398 0.155605 0.134 Uiso 1 1 calc R U . . .
H02K H 0.367590 0.183239 0.091067 0.134 Uiso 1 1 calc R U . . .
H02L H 0.286140 0.152352 0.086348 0.134 Uiso 1 1 calc R U . . .
C02X C 0.8278(5) 0.1719(5) 0.3412(4) 0.078(2) Uani 1 1 d . . . . .
H02X H 0.860744 0.140651 0.337012 0.093 Uiso 1 1 calc R U . . .
C02Y C 0.0957(6) 0.5664(5) 0.4517(5) 0.0767(19) Uani 1 1 d . . . . .
C02Z C 0.2743(5) 0.2679(5) 0.1706(4) 0.082(2) Uani 1 1 d . . . . .
H02M H 0.226725 0.234715 0.150987 0.123 Uiso 1 1 calc R U . . .
H02N H 0.264597 0.316051 0.177499 0.123 Uiso 1 1 calc R U . . .
H02O H 0.305080 0.258057 0.212587 0.123 Uiso 1 1 calc R U . . .
C030 C 0.1419(6) 0.3370(6) 0.2833(6) 0.088(2) Uani 1 1 d . . . . .
C031 C 0.4150(6) 0.4876(6) 0.3572(5) 0.085(3) Uani 1 1 d . . . . .
C032 C -0.0512(5) 0.1740(6) 0.0663(5) 0.092(3) Uani 1 1 d . . . . .
H1 H -0.071596 0.183768 0.099993 0.138 Uiso 1 1 calc R U . . .
HB H -0.091285 0.147832 0.025259 0.138 Uiso 1 1 calc R U . . .
HC H -0.030272 0.218429 0.059800 0.138 Uiso 1 1 calc R U . . .
C034 C 0.2603(5) 0.2661(5) 0.0568(4) 0.089(3) Uani 1 1 d . . . . .
H03A H 0.286672 0.270643 0.027726 0.134 Uiso 1 1 calc R U . . .
H03B H 0.237471 0.307758 0.062168 0.134 Uiso 1 1 calc R U . . .
H03C H 0.221200 0.224017 0.037815 0.134 Uiso 1 1 calc R U . . .
C035 C 0.1832(5) 0.1354(6) 0.8991(4) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.194469 0.186790 0.912722 0.141 Uiso 1 1 calc R U . . .
HD H 0.220052 0.115337 0.931044 0.141 Uiso 1 1 calc R U . . .
HE H 0.132944 0.118212 0.896334 0.141 Uiso 1 1 calc R U . . .
C036 C 0.8056(6) 0.0419(5) 0.3873(5) 0.097(3) Uani 1 1 d . . . . .
H03D H 0.751630 0.025877 0.362515 0.145 Uiso 1 1 calc R U . . .
H03E H 0.825771 0.008708 0.414450 0.145 Uiso 1 1 calc R U . . .
H03F H 0.830463 0.044533 0.356871 0.145 Uiso 1 1 calc R U . . .
C037 C 0.5667(5) 0.1350(5) 0.1535(5) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.528000 0.122266 0.109003 0.125 Uiso 1 1 calc R U . . .
HF H 0.615932 0.145992 0.151715 0.125 Uiso 1 1 calc R U . . .
HG H 0.557046 0.176305 0.178239 0.125 Uiso 1 1 calc R U . . .
C038 C 0.1114(6) -0.0192(6) 0.3621(5) 0.096(3) Uani 1 1 d . . . . .
H4 H 0.074009 -0.054836 0.325701 0.144 Uiso 1 1 calc R U . . .
HH H 0.125914 -0.037482 0.402083 0.144 Uiso 1 1 calc R U . . .
HI H 0.155616 -0.007701 0.352311 0.144 Uiso 1 1 calc R U . . .
C039 C 0.0640(6) 0.3325(5) 0.0271(5) 0.103(3) Uani 1 1 d . . . . .
H03G H 0.108544 0.311445 0.045338 0.155 Uiso 1 1 calc R U . . .
H03H H 0.021211 0.295312 -0.000651 0.155 Uiso 1 1 calc R U . . .
H03I H 0.053198 0.358265 0.062792 0.155 Uiso 1 1 calc R U . . .
C03A C 0.0149(5) 0.5325(5) 0.4143(5) 0.088(3) Uani 1 1 d . . . . .
H03J H -0.013914 0.567440 0.395813 0.132 Uiso 1 1 calc R U . . .
H03K H -0.004878 0.514207 0.443856 0.132 Uiso 1 1 calc R U . . .
H03L H 0.010958 0.493777 0.378995 0.132 Uiso 1 1 calc R U . . .
C03B C 0.9019(6) 0.1362(6) 0.4779(5) 0.105(3) Uani 1 1 d . . . . .
H03M H 0.933178 0.137313 0.452483 0.158 Uiso 1 1 calc R U . . .
H03N H 0.915077 0.101643 0.505247 0.158 Uiso 1 1 calc R U . . .
H03O H 0.910253 0.182786 0.505726 0.158 Uiso 1 1 calc R U . . .
C03C C 0.3427(5) -0.0510(6) -0.0265(4) 0.090(3) Uani 1 1 d . . . . .
H5 H 0.359910 -0.001680 -0.024848 0.136 Uiso 1 1 calc R U . . .
HJ H 0.305546 -0.073145 -0.070479 0.136 Uiso 1 1 calc R U . . .
HK H 0.385396 -0.075768 -0.016262 0.136 Uiso 1 1 calc R U . . .
C03D C 0.2384(5) -0.0170(6) 0.0022(4) 0.085(2) Uani 1 1 d . . . . .
H6 H 0.214668 -0.016343 0.033693 0.127 Uiso 1 1 calc R U . . .
HL H 0.202283 -0.042210 -0.041207 0.127 Uiso 1 1 calc R U . . .
HM H 0.255169 0.031323 0.000678 0.127 Uiso 1 1 calc R U . . .
C03E C 0.0781(6) 0.3825(6) -0.0131(5) 0.093(2) Uani 1 1 d . . . . .
C03F C -0.0250(5) 0.0582(6) 0.0920(6) 0.103(3) Uani 1 1 d . . . . .
H7 H 0.011779 0.026716 0.099168 0.154 Uiso 1 1 calc R U . . .
HN H -0.068122 0.037785 0.050922 0.154 Uiso 1 1 calc R U . . .
HO H -0.041717 0.064126 0.128256 0.154 Uiso 1 1 calc R U . . .
C03G C 0.0638(6) 0.0749(6) 0.3099(4) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.111096 0.086093 0.304715 0.139 Uiso 1 1 calc R U . . .
HP H 0.041932 0.117443 0.313308 0.139 Uiso 1 1 calc R U . . .
HQ H 0.028990 0.039157 0.271968 0.139 Uiso 1 1 calc R U . . .
C03I C 0.1234(7) 0.2855(7) 0.5187(5) 0.099(2) Uani 1 1 d . . . . .
C03J C 0.1061(6) 0.3451(6) -0.0644(5) 0.105(3) Uani 1 1 d . . . . .
H03P H 0.115649 0.378489 -0.089661 0.157 Uiso 1 1 calc R U . . .
H03Q H 0.067766 0.305067 -0.094003 0.157 Uiso 1 1 calc R U . . .
H03R H 0.152425 0.328494 -0.041807 0.157 Uiso 1 1 calc R U . . .
C03K C 0.0048(6) 0.4107(6) -0.0497(5) 0.111(3) Uani 1 1 d . . . . .
H03S H -0.005476 0.444504 -0.018240 0.166 Uiso 1 1 calc R U . . .
H03T H -0.037406 0.371273 -0.070712 0.166 Uiso 1 1 calc R U . . .
H03U H 0.011633 0.433854 -0.082999 0.166 Uiso 1 1 calc R U . . .
C03L C 0.1249(5) 0.1384(6) 0.7808(5) 0.103(3) Uani 1 1 d . . . . .
H9 H 0.075733 0.115419 0.776470 0.155 Uiso 1 1 calc R U . . .
HR H 0.130199 0.126108 0.739011 0.155 Uiso 1 1 calc R U . . .
HS H 0.129401 0.189522 0.793326 0.155 Uiso 1 1 calc R U . . .
C03M C 0.3999(6) 0.4794(6) 0.0505(5) 0.104(3) Uani 1 1 d . . . . .
H03V H 0.394597 0.435391 0.020131 0.157 Uiso 1 1 calc R U . . .
H03W H 0.409544 0.519350 0.031851 0.157 Uiso 1 1 calc R U . . .
H03X H 0.353658 0.480814 0.058064 0.157 Uiso 1 1 calc R U . . .
C03N C 0.2248(8) 0.6236(7) 0.0102(6) 0.117(3) Uani 1 1 d . . . . .
C03O C 0.0420(6) 0.1178(6) 0.0343(5) 0.100(3) Uani 1 1 d . . . . .
H10 H 0.063269 0.163233 0.029774 0.150 Uiso 1 1 calc R U . . .
HT H 0.001382 0.093584 -0.007240 0.150 Uiso 1 1 calc R U . . .
HU H 0.081014 0.088921 0.046130 0.150 Uiso 1 1 calc R U . . .
C03P C 0.0575(6) 0.3000(6) 0.4614(5) 0.103(3) Uani 1 1 d . . . . .
H11 H 0.070770 0.298178 0.423337 0.154 Uiso 1 1 calc R U . . .
HV H 0.046753 0.346655 0.474101 0.154 Uiso 1 1 calc R U . . .
HW H 0.013175 0.264253 0.450372 0.154 Uiso 1 1 calc R U . . .
C03Q C 0.5373(6) 0.4854(7) 0.0986(6) 0.119(4) Uani 1 1 d . . . . .
H03Y H 0.581292 0.488965 0.138929 0.178 Uiso 1 1 calc R U . . .
HX H 0.543396 0.526168 0.079796 0.178 Uiso 1 1 calc R U . . .
HY H 0.532172 0.442190 0.067286 0.178 Uiso 1 1 calc R U . . .
C03T C 0.0037(6) 0.0209(7) 0.3780(5) 0.113(4) Uani 1 1 d . . . . .
H12 H -0.028004 -0.015484 0.339269 0.170 Uiso 1 1 calc R U . . .
HZ H -0.022362 0.060612 0.381438 0.170 Uiso 1 1 calc R U . . .
H16 H 0.014446 0.001423 0.417135 0.170 Uiso 1 1 calc R U . . .
C03U C 0.1697(6) 0.0309(6) 0.8181(5) 0.106(3) Uani 1 1 d . . . . .
H13 H 0.212139 0.013628 0.847161 0.158 Uiso 1 1 calc R U . . .
H17 H 0.162013 0.012560 0.772554 0.158 Uiso 1 1 calc R U . . .
H18 H 0.124475 0.014896 0.824942 0.158 Uiso 1 1 calc R U . . .
C03W C 0.9149(6) 0.1884(7) 0.2612(5) 0.117(4) Uani 1 1 d . . . . .
H03Z H 0.931517 0.189082 0.225182 0.176 Uiso 1 1 calc R U . . .
H19 H 0.902385 0.139620 0.264011 0.176 Uiso 1 1 calc R U . . .
H20 H 0.955221 0.214161 0.302317 0.176 Uiso 1 1 calc R U . . .
C03X C 0.0993(7) 0.2856(6) 0.5742(5) 0.118(4) Uani 1 1 d . . . . .
H14 H 0.067169 0.240558 0.566938 0.177 Uiso 1 1 calc R U . . .
H21 H 0.071307 0.323920 0.577211 0.177 Uiso 1 1 calc R U . . .
H22 H 0.143452 0.292358 0.615033 0.177 Uiso 1 1 calc R U . . .
C03Y C 0.4481(6) 0.2428(8) 1.0097(5) 0.135(4) Uani 1 1 d . U . . .
H15 H 0.494535 0.267617 1.045966 0.202 Uiso 1 1 calc R U . . .
H23 H 0.430768 0.198910 1.019587 0.202 Uiso 1 1 calc R U . . .
H24 H 0.409695 0.272539 1.003703 0.202 Uiso 1 1 calc R U . . .
C03Z C 0.7689(7) 0.1107(6) 0.4713(6) 0.121(4) Uani 1 1 d . . . . .
H03 H 0.782914 0.153521 0.505574 0.181 Uiso 1 1 calc R U . . .
H25 H 0.775910 0.069772 0.491362 0.181 Uiso 1 1 calc R U . . .
H26 H 0.716280 0.105663 0.441975 0.181 Uiso 1 1 calc R U . . .
C040 C 0.1887(7) 0.3465(6) 0.5338(6) 0.121(4) Uani 1 1 d . . . . .
H04I H 0.228146 0.347931 0.576464 0.181 Uiso 1 1 calc R U . . .
H04J H 0.170225 0.391210 0.534661 0.181 Uiso 1 1 calc R U . . .
H04K H 0.209000 0.339068 0.499945 0.181 Uiso 1 1 calc R U . . .
C041 C 0.8779(7) 0.3021(7) 0.2542(7) 0.130(4) Uani 1 1 d . . . . .
H04A H 0.913600 0.322917 0.298973 0.195 Uiso 1 1 calc R U . . .
H04B H 0.836217 0.328123 0.242834 0.195 Uiso 1 1 calc R U . . .
H04C H 0.903015 0.304593 0.223960 0.195 Uiso 1 1 calc R U . . .
C042 C 0.2145(7) 0.3644(7) 0.3488(7) 0.148(5) Uani 1 1 d . . . . .
H04L H 0.214537 0.334638 0.379720 0.223 Uiso 1 1 calc R U . . .
H04M H 0.214441 0.413061 0.368098 0.223 Uiso 1 1 calc R U . . .
H04N H 0.259311 0.362583 0.339055 0.223 Uiso 1 1 calc R U . . .
C044 C 0.0793(7) 0.3457(7) 0.3021(7) 0.144(4) Uani 1 1 d . . . . .
H04O H 0.032610 0.334430 0.262942 0.215 Uiso 1 1 calc R U . . .
H04P H 0.085909 0.394539 0.324993 0.215 Uiso 1 1 calc R U . . .
H04Q H 0.077017 0.314142 0.331067 0.215 Uiso 1 1 calc R U . . .
C045 C 0.4964(8) 0.2957(7) 0.9420(6) 0.160(5) Uani 1 1 d . . . . .
H04S H 0.548138 0.309555 0.974259 0.240 Uiso 1 1 d R U . . .
H04R H 0.496068 0.290675 0.897879 0.240 Uiso 1 1 d R U . . .
H04T H 0.467428 0.331905 0.949109 0.240 Uiso 1 1 d R U . . .
O046 O 0.5819(7) 0.6289(7) 0.5058(7) 0.093(4) Uani 0.5 1 d . . P . .
H04D H 0.573228 0.679352 0.519573 0.139 Uiso 0.5 1 d R U P . .
H04E H 0.628819 0.637679 0.495019 0.139 Uiso 0.5 1 d R U P . .
C048 C 0.7903(6) 0.1991(8) 0.1842(5) 0.154(5) Uani 1 1 d . . . . .
H04F H 0.805205 0.221558 0.154019 0.231 Uiso 1 1 calc R U . . .
H04G H 0.742748 0.211543 0.183581 0.231 Uiso 1 1 calc R U . . .
H04H H 0.784385 0.147897 0.170765 0.231 Uiso 1 1 calc R U . . .
C049 C 0.1534(8) 0.3873(6) 0.2438(6) 0.138(4) Uani 1 1 d . . . . .
H04U H 0.194318 0.377229 0.230319 0.207 Uiso 1 1 calc R U . . .
H04V H 0.166146 0.435436 0.270059 0.207 Uiso 1 1 calc R U . . .
H04W H 0.107345 0.382556 0.204939 0.207 Uiso 1 1 calc R U . . .
C04A C 0.5227(7) 0.1828(8) 0.9646(5) 0.149(4) Uani 1 1 d . . . . .
H04X H 0.565439 0.207922 1.004270 0.223 Uiso 1 1 calc R U . . .
H04Y H 0.538769 0.174159 0.928026 0.223 Uiso 1 1 calc R U . . .
H27 H 0.503527 0.137785 0.971396 0.223 Uiso 1 1 calc R U . . .
C11 C 0.0818(8) 0.7446(7) 0.3084(6) 0.108(3) Uani 1 1 d . . . . .
C1 C 0.0517(7) 0.7308(7) 0.2365(5) 0.124(4) Uani 1 1 d . . . . .
H1A H 0.088544 0.712866 0.221007 0.187 Uiso 1 1 calc R U . . .
H1B H 0.041001 0.774576 0.222158 0.187 Uiso 1 1 calc R U . . .
H1C H 0.005417 0.695873 0.218482 0.187 Uiso 1 1 calc R U . . .
C2 C 0.0296(7) 0.7723(6) 0.3343(5) 0.111(4) Uani 1 1 d . . . . .
H2A H -0.014690 0.735943 0.321629 0.166 Uiso 1 1 calc R U . . .
H2B H 0.014493 0.813314 0.316578 0.166 Uiso 1 1 calc R U . . .
H2C H 0.053894 0.786149 0.382043 0.166 Uiso 1 1 calc R U . . .
C3 C 0.1504(8) 0.8086(7) 0.3272(7) 0.148(4) Uani 1 1 d . . . . .
H3A H 0.183821 0.793819 0.305983 0.223 Uiso 1 1 d R U . . .
H3B H 0.178471 0.821850 0.374643 0.223 Uiso 1 1 d R U . . .
H3C H 0.130291 0.849070 0.311533 0.223 Uiso 1 1 d R U . . .
C1AA C 0.2968(8) 0.6727(8) 0.0514(7) 0.168(5) Uani 1 1 d . U . . .
H1AA H 0.336049 0.645283 0.068487 0.252 Uiso 1 1 d R U . . .
H1AB H 0.291069 0.702963 0.087817 0.252 Uiso 1 1 d R U . . .
H1AC H 0.310739 0.701963 0.024807 0.252 Uiso 1 1 d R U . . .
C2AA C 0.2475(9) 0.5917(8) -0.0487(7) 0.168(5) Uani 1 1 d . U . . .
H2AA H 0.255628 0.543333 -0.047426 0.251 Uiso 1 1 d R U . . .
H2AB H 0.293248 0.620643 -0.045546 0.251 Uiso 1 1 d R U . . .
H2AC H 0.206378 0.592013 -0.089856 0.251 Uiso 1 1 d R U . . .
C0AA C 0.1631(8) 0.6551(8) -0.0161(8) 0.179(5) Uani 1 1 d . U . . .
H0AA H 0.165141 0.696389 0.016103 0.269 Uiso 1 1 calc R U . . .
H0AB H 0.117118 0.621466 -0.027394 0.269 Uiso 1 1 calc R U . . .
H0AC H 0.163603 0.669757 -0.055449 0.269 Uiso 1 1 calc R U . . .
C4 C 0.4645(6) 0.4837(6) 0.1146(6) 0.095(2) Uani 1 1 d . . . . .
C9 C 0.4724(8) 0.5546(6) 0.1631(6) 0.127(4) Uani 1 1 d . . . . .
H9A H 0.433129 0.549946 0.180160 0.191 Uiso 1 1 d R U . . .
H9B H 0.521639 0.564636 0.199360 0.191 Uiso 1 1 d R U . . .
H9C H 0.467089 0.593086 0.139860 0.191 Uiso 1 1 d 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
Zn01 N005 1.984(7) . ?
Zn01 N005 1.984(7) 2_656 ?
Zn01 N008 1.999(6) . ?
Zn01 N008 1.999(6) 2_656 ?
Zn02 Zn02 1.059(5) 2_666 ?
Zn02 N009 2.042(8) . ?
Zn02 N009 2.085(8) 2_666 ?
Zn02 N00B 2.079(8) 2_666 ?
Zn02 N00B 2.051(8) . ?
Zn02 O046 2.273(14) . ?
N003 C011 1.340(10) . ?
N003 C01R 1.309(10) . ?
N004 C00M 1.324(10) . ?
N004 C01U 1.314(9) . ?
N005 C00M 1.365(10) . ?
N005 C011 1.353(9) . ?
N006 C02A 1.322(11) . ?
N006 C02B 1.316(10) . ?
N008 C01R 1.327(10) 2_656 ?
N008 C01U 1.387(10) . ?
N009 C02A 1.374(11) 2_666 ?
N009 C031 1.363(11) . ?
N00A C028 1.337(11) . ?
N00A C031 1.363(11) . ?
N00B C028 1.342(10) . ?
N00B C02B 1.351(11) . ?
C00C C00I 1.358(11) . ?
C00C C01Y 1.354(10) . ?
C00C C024 1.552(11) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.381(10) . ?
C00D C01W 1.420(10) . ?
C00E C01A 1.489(10) . ?
C00E C01Y 1.415(11) . ?
C00F C00Y 1.406(10) . ?
C00F C019 1.418(11) . ?
C00F C01R 1.476(11) 2_656 ?
C00G C00N 1.437(11) . ?
C00G C00T 1.517(11) . ?
C00G C00X 1.362(11) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.393(11) . ?
C00H C016 1.347(11) . ?
C00I H00I 0.9500 . ?
C00I C01W 1.392(11) . ?
C00J C00W 1.490(11) . ?
C00J C026 1.338(11) . ?
C00J C02D 1.404(12) . ?
C00K C011 1.498(11) . ?
C00K C012 1.398(10) . ?
C00K C01A 1.411(10) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.429(11) . ?
C00L C00Z 1.371(11) . ?
C00M C012 1.465(11) . ?
C00N H00N 0.9500 . ?
C00N C01A 1.356(11) . ?
C00O C01C 1.405(11) . ?
C00O C01X 1.506(12) . ?
C00O C020 1.385(12) . ?
C00P H00P 0.9500 . ?
C00P C013 1.393(11) . ?
C00P C018 1.345(11) . ?
C00Q C01C 1.394(11) . ?
C00Q C01O 1.394(12) . ?
C00Q C01Z 1.498(11) . ?
C00R C02T 1.516(13) . ?
C00R C02X 1.397(12) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.408(12) . ?
C00S C02E 1.380(12) . ?
C00U C00V 1.359(11) . ?
C00U C00Y 1.402(11) . ?
C00U C014 1.513(11) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.404(11) . ?
C00W C019 1.441(11) . ?
C00X H00X 0.9500 . ?
C00X C012 1.363(11) . ?
C00Y H00Y 0.9500 . ?
C00Z C027 1.384(12) . ?
C00Z C02O 1.537(12) . ?
C010 H010 0.9500 . ?
C010 C014 1.399(11) . ?
C010 C018 1.374(11) . ?
C013 C01H 1.371(10) . ?
C013 C02M 1.510(12) . ?
C014 C01H 1.380(11) . ?
C015 C016 1.510(11) . ?
C015 C01G 1.436(11) . ?
C015 C029 1.362(11) . ?
C016 C02G 1.353(11) . ?
C017 H017 0.9500 . ?
C017 C01E 1.374(11) . ?
C017 C01S 1.376(12) . ?
C018 C02R 1.553(12) . ?
C019 C01U 1.452(11) . ?
C01B C01D 1.422(11) . ?
C01B C01G 1.412(11) . ?
C01B C01V 1.471(12) . ?
C01C H01C 0.9500 . ?
C01D C01N 1.382(11) . ?
C01D C028 1.491(12) . ?
C01E C01L 1.412(11) . ?
C01E C02I 1.498(13) . ?
C01F C01P 1.403(12) . ?
C01F C026 1.422(11) . ?
C01F C02C 1.519(13) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01Z 1.370(12) . ?
C01I C02N 1.375(12) . ?
C01J H01J 0.9500 . ?
C01J C021 1.366(12) . ?
C01J C025 1.397(12) . ?
C01K C02G 1.401(12) . ?
C01K C02S 1.537(12) . ?
C01K C02X 1.397(12) . ?
C01L H01L 0.9500 . ?
C01L C01V 1.400(12) . ?
C01M C01O 1.397(11) . ?
C01M C020 1.415(11) . ?
C01M C031 1.428(12) . ?
C01N C029 1.389(12) . ?
C01N C02B 1.520(11) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.348(13) . ?
C01Q C02D 1.347(12) . ?
C01Q C03I 1.523(13) . ?
C01S C023 1.364(12) . ?
C01S C4 1.547(14) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.334(12) . ?
C01T C021 1.409(12) . ?
C01V C023 1.382(12) . ?
C01W C02P 1.508(11) . ?
C01X C02H 1.401(11) . ?
C01Y H01Y 0.9500 . ?
C01Z C02Q 1.409(12) . ?
C020 C02A 1.489(12) 2_666 ?
C021 C11 1.556(14) . ?
C022 H02P 0.9800 . ?
C022 H02R 0.9800 . ?
C022 H02S 0.9800 . ?
C022 C024 1.471(11) . ?
C023 H023 0.9500 . ?
C024 C02L 1.525(11) . ?
C024 C037 1.539(12) . ?
C025 C02H 1.386(11) . ?
C025 C02Y 1.523(12) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02E 1.389(12) . ?
C029 H029 0.9500 . ?
C02C C038 1.518(13) . ?
C02C C03G 1.526(12) . ?
C02C C03T 1.557(13) . ?
C02D H02T 0.9500 . ?
C02E C030 1.497(13) . ?
C02F H02A 0.9800 . ?
C02F H02B 0.9800 . ?
C02F H02C 0.9800 . ?
C02F C02Y 1.572(12) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I C02W 1.527(13) . ?
C02I C02Z 1.551(12) . ?
C02I C034 1.545(12) . ?
C02J H02J 0.9500 . ?
C02J C02N 1.365(13) . ?
C02J C02V 1.422(13) . ?
C02K H02D 0.9800 . ?
C02K H02E 0.9800 . ?
C02K H02F 0.9800 . ?
C02K C02Y 1.490(12) . ?
C02L H02U 0.9800 . ?
C02L H02V 0.9800 . ?
C02L H02W 0.9800 . ?
C02M C03Y 1.478(13) . ?
C02M C045 1.510(15) . ?
C02M C04A 1.506(14) . ?
C02N C03N 1.521(14) . ?
C02O C032 1.541(12) . ?
C02O C03F 1.532(13) . ?
C02O C03O 1.546(13) . ?
C02P C02U 1.471(12) . ?
C02P C03C 1.537(11) . ?
C02P C03D 1.558(12) . ?
C02Q H02Q 0.9500 . ?
C02Q C02V 1.359(12) . ?
C02R C035 1.495(12) . ?
C02R C03L 1.535(13) . ?
C02R C03U 1.574(14) . ?
C02S C03W 1.507(13) . ?
C02S C041 1.578(14) . ?
C02S C048 1.432(13) . ?
C02T C036 1.545(13) . ?
C02T C03B 1.527(13) . ?
C02T C03Z 1.568(13) . ?
C02U H02Y 0.9800 . ?
C02U H 0.9800 . ?
C02U HA 0.9800 . ?
C02V C03E 1.557(13) . ?
C02W H02I 0.9800 . ?
C02W H02K 0.9800 . ?
C02W H02L 0.9800 . ?
C02X H02X 0.9500 . ?
C02Y C03A 1.503(12) . ?
C02Z H02M 0.9800 . ?
C02Z H02N 0.9800 . ?
C02Z H02O 0.9800 . ?
C030 C042 1.588(14) . ?
C030 C044 1.451(13) . ?
C030 C049 1.485(14) . ?
C032 H1 0.9800 . ?
C032 HB 0.9800 . ?
C032 HC 0.9800 . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 H2 0.9800 . ?
C035 HD 0.9800 . ?
C035 HE 0.9800 . ?
C036 H03D 0.9800 . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C037 H3 0.9800 . ?
C037 HF 0.9800 . ?
C037 HG 0.9800 . ?
C038 H4 0.9800 . ?
C038 HH 0.9800 . ?
C038 HI 0.9800 . ?
C039 H03G 0.9800 . ?
C039 H03H 0.9800 . ?
C039 H03I 0.9800 . ?
C039 C03E 1.509(13) . ?
C03A H03J 0.9800 . ?
C03A H03K 0.9800 . ?
C03A H03L 0.9800 . ?
C03B H03M 0.9800 . ?
C03B H03N 0.9800 . ?
C03B H03O 0.9800 . ?
C03C H5 0.9800 . ?
C03C HJ 0.9800 . ?
C03C HK 0.9800 . ?
C03D H6 0.9800 . ?
C03D HL 0.9800 . ?
C03D HM 0.9800 . ?
C03E C03J 1.563(14) . ?
C03E C03K 1.574(14) . ?
C03F H7 0.9800 . ?
C03F HN 0.9800 . ?
C03F HO 0.9800 . ?
C03G H8 0.9800 . ?
C03G HP 0.9800 . ?
C03G HQ 0.9800 . ?
C03I C03P 1.540(13) . ?
C03I C03X 1.492(14) . ?
C03I C040 1.549(15) . ?
C03J H03P 0.9800 . ?
C03J H03Q 0.9800 . ?
C03J H03R 0.9800 . ?
C03K H03S 0.9800 . ?
C03K H03T 0.9800 . ?
C03K H03U 0.9800 . ?
C03L H9 0.9800 . ?
C03L HR 0.9800 . ?
C03L HS 0.9800 . ?
C03M H03V 0.9800 . ?
C03M H03W 0.9800 . ?
C03M H03X 0.9800 . ?
C03M C4 1.511(13) . ?
C03N C1AA 1.493(16) . ?
C03N C2AA 1.603(17) . ?
C03N C0AA 1.389(16) . ?
C03O H10 0.9800 . ?
C03O HT 0.9800 . ?
C03O HU 0.9800 . ?
C03P H11 0.9800 . ?
C03P HV 0.9800 . ?
C03P HW 0.9800 . ?
C03Q H03Y 0.9800 . ?
C03Q HX 0.9800 . ?
C03Q HY 0.9800 . ?
C03Q C4 1.588(14) . ?
C03T H12 0.9800 . ?
C03T HZ 0.9800 . ?
C03T H16 0.9800 . ?
C03U H13 0.9800 . ?
C03U H17 0.9800 . ?
C03U H18 0.9800 . ?
C03W H03Z 0.9800 . ?
C03W H19 0.9800 . ?
C03W H20 0.9800 . ?
C03X H14 0.9800 . ?
C03X H21 0.9800 . ?
C03X H22 0.9800 . ?
C03Y H15 0.9800 . ?
C03Y H23 0.9800 . ?
C03Y H24 0.9800 . ?
C03Z H03 0.9800 . ?
C03Z H25 0.9800 . ?
C03Z H26 0.9800 . ?
C040 H04I 0.9800 . ?
C040 H04J 0.9800 . ?
C040 H04K 0.9800 . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C042 H04L 0.9800 . ?
C042 H04M 0.9800 . ?
C042 H04N 0.9800 . ?
C044 H04O 0.9800 . ?
C044 H04P 0.9800 . ?
C044 H04Q 0.9800 . ?
C045 H04S 0.9801 . ?
C045 H04R 0.9801 . ?
C045 H04T 0.9799 . ?
O046 H04D 1.0364 . ?
O046 H04E 1.0360 . ?
C048 H04F 0.9800 . ?
C048 H04G 0.9800 . ?
C048 H04H 0.9800 . ?
C049 H04U 0.9800 . ?
C049 H04V 0.9800 . ?
C049 H04W 0.9800 . ?
C04A H04X 0.9800 . ?
C04A H04Y 0.9800 . ?
C04A H27 0.9800 . ?
C11 C1 1.472(14) . ?
C11 C2 1.456(14) . ?
C11 C3 1.614(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9803 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9802 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9801 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9799 . ?
C2AA H2AC 0.9798 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C4 C9 1.573(15) . ?
C9 H9A 0.9799 . ?
C9 H9B 0.9802 . ?
C9 H9C 0.9797 . ?

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
N005 Zn01 N005 180.0 . 2_656 ?
N005 Zn01 N008 88.9(3) 2_656 . ?
N005 Zn01 N008 88.9(3) . 2_656 ?
N005 Zn01 N008 91.1(3) . . ?
N005 Zn01 N008 91.1(3) 2_656 2_656 ?
N008 Zn01 N008 180.0 . 2_656 ?
Zn02 Zn02 N009 72.9(4) 2_666 2_666 ?
Zn02 Zn02 N009 77.4(4) 2_666 . ?
Zn02 Zn02 N00B 73.7(4) 2_666 2_666 ?
Zn02 Zn02 N00B 76.6(4) 2_666 . ?
Zn02 Zn02 O046 177.2(5) 2_666 . ?
N009 Zn02 N009 150.29(16) . 2_666 ?
N009 Zn02 N00B 87.8(3) . . ?
N009 Zn02 N00B 85.8(3) . 2_666 ?
N009 Zn02 O046 104.8(4) . . ?
N009 Zn02 O046 104.9(4) 2_666 . ?
N00B Zn02 N009 85.9(3) 2_666 2_666 ?
N00B Zn02 N009 85.4(3) . 2_666 ?
N00B Zn02 N00B 150.29(17) . 2_666 ?
N00B Zn02 O046 104.6(5) 2_666 . ?
N00B Zn02 O046 105.1(4) . . ?
C01R N003 C011 122.0(7) . . ?
C01U N004 C00M 123.1(7) . . ?
C00M N005 Zn01 122.7(5) . . ?
C011 N005 Zn01 125.8(6) . . ?
C011 N005 C00M 111.5(7) . . ?
C02B N006 C02A 122.8(8) . . ?
C01R N008 Zn01 125.0(6) 2_656 . ?
C01R N008 C01U 110.8(7) 2_656 . ?
C01U N008 Zn01 124.2(5) . . ?
Zn02 N009 Zn02 29.71(17) . 2_666 ?
C02A N009 Zn02 124.5(6) 2_666 . ?
C02A N009 Zn02 125.8(6) 2_666 2_666 ?
C031 N009 Zn02 123.7(7) . 2_666 ?
C031 N009 Zn02 122.7(6) . . ?
C031 N009 C02A 108.9(8) . 2_666 ?
C028 N00A C031 121.5(8) . . ?
Zn02 N00B Zn02 29.71(17) . 2_666 ?
C028 N00B Zn02 123.0(6) . 2_666 ?
C028 N00B Zn02 122.9(6) . . ?
C028 N00B C02B 112.3(8) . . ?
C02B N00B Zn02 123.6(6) . . ?
C02B N00B Zn02 120.2(6) . 2_666 ?
C00I C00C C024 119.9(7) . . ?
C01Y C00C C00I 119.3(8) . . ?
C01Y C00C C024 120.5(8) . . ?
C00E C00D H00D 118.4 . . ?
C00E C00D C01W 123.3(8) . . ?
C01W C00D H00D 118.4 . . ?
C00D C00E C01A 119.3(8) . . ?
C00D C00E C01Y 117.8(7) . . ?
C01Y C00E C01A 122.3(8) . . ?
C00Y C00F C019 122.2(8) . . ?
C00Y C00F C01R 131.1(8) . 2_656 ?
C019 C00F C01R 106.7(7) . 2_656 ?
C00N C00G C00T 118.7(7) . . ?
C00X C00G C00N 118.5(8) . . ?
C00X C00G C00T 122.8(8) . . ?
C00R C00H H00H 119.2 . . ?
C016 C00H H00H 119.2 . . ?
C016 C00H C00R 121.7(8) . . ?
C00C C00I H00I 117.4 . . ?
C00C C00I C01W 125.1(7) . . ?
C01W C00I H00I 117.4 . . ?
C026 C00J C00W 123.0(9) . . ?
C026 C00J C02D 119.1(9) . . ?
C02D C00J C00W 117.7(8) . . ?
C012 C00K C011 106.2(7) . . ?
C012 C00K C01A 121.0(8) . . ?
C01A C00K C011 132.7(7) . . ?
C00T C00L H00L 119.7 . . ?
C00Z C00L H00L 119.7 . . ?
C00Z C00L C00T 120.5(9) . . ?
N004 C00M N005 131.0(8) . . ?
N004 C00M C012 121.1(8) . . ?
N005 C00M C012 107.8(7) . . ?
C00G C00N H00N 117.8 . . ?
C01A C00N C00G 124.3(8) . . ?
C01A C00N H00N 117.8 . . ?
C01C C00O C01X 115.8(8) . . ?
C020 C00O C01C 114.9(8) . . ?
C020 C00O C01X 129.0(8) . . ?
C013 C00P H00P 118.5 . . ?
C018 C00P H00P 118.5 . . ?
C018 C00P C013 123.0(8) . . ?
C01C C00Q C01O 118.3(8) . . ?
C01C C00Q C01Z 118.7(8) . . ?
C01O C00Q C01Z 122.9(8) . . ?
C00H C00R C02T 124.6(8) . . ?
C00H C00R C02X 115.7(9) . . ?
C02X C00R C02T 119.4(9) . . ?
C00T C00S H00S 119.4 . . ?
C02E C00S H00S 119.4 . . ?
C02E C00S C00T 121.2(9) . . ?
C00L C00T C00G 121.2(8) . . ?
C00S C00T C00G 119.9(8) . . ?
C00S C00T C00L 118.9(8) . . ?
C00V C00U C00Y 119.5(8) . . ?
C00V C00U C014 119.3(8) . . ?
C00Y C00U C014 121.2(8) . . ?
C00U C00V H00V 117.1 . . ?
C00U C00V C00W 125.7(8) . . ?
C00W C00V H00V 117.1 . . ?
C00V C00W C00J 119.1(8) . . ?
C00V C00W C019 115.3(8) . . ?
C019 C00W C00J 125.4(7) . . ?
C00G C00X H00X 120.6 . . ?
C012 C00X C00G 118.9(8) . . ?
C012 C00X H00X 120.6 . . ?
C00F C00Y H00Y 121.0 . . ?
C00U C00Y C00F 118.0(8) . . ?
C00U C00Y H00Y 121.0 . . ?
C00L C00Z C027 117.3(9) . . ?
C00L C00Z C02O 117.0(9) . . ?
C027 C00Z C02O 125.3(9) . . ?
C014 C010 H010 120.0 . . ?
C018 C010 H010 120.0 . . ?
C018 C010 C014 120.0(8) . . ?
N003 C011 N005 128.0(8) . . ?
N003 C011 C00K 124.6(7) . . ?
N005 C011 C00K 107.2(7) . . ?
C00K C012 C00M 107.1(7) . . ?
C00X C012 C00K 122.2(8) . . ?
C00X C012 C00M 130.6(7) . . ?
C00P C013 C02M 122.0(8) . . ?
C01H C013 C00P 116.9(8) . . ?
C01H C013 C02M 121.1(8) . . ?
C010 C014 C00U 118.6(8) . . ?
C01H C014 C00U 122.7(8) . . ?
C01H C014 C010 118.6(7) . . ?
C01G C015 C016 117.0(7) . . ?
C029 C015 C016 122.8(8) . . ?
C029 C015 C01G 120.2(8) . . ?
C00H C016 C015 118.0(7) . . ?
C00H C016 C02G 121.7(9) . . ?
C02G C016 C015 120.3(8) . . ?
C01E C017 H017 118.7 . . ?
C01E C017 C01S 122.6(9) . . ?
C01S C017 H017 118.7 . . ?
C00P C018 C010 119.4(8) . . ?
C00P C018 C02R 123.6(8) . . ?
C010 C018 C02R 117.0(8) . . ?
C00F C019 C00W 119.2(7) . . ?
C00F C019 C01U 105.7(7) . . ?
C00W C019 C01U 135.2(8) . . ?
C00K C01A C00E 128.4(8) . . ?
C00N C01A C00E 116.4(7) . . ?
C00N C01A C00K 115.0(7) . . ?
C01D C01B C01V 123.8(8) . . ?
C01G C01B C01D 116.1(8) . . ?
C01G C01B C01V 120.2(8) . . ?
C00O C01C H01C 117.3 . . ?
C00Q C01C C00O 125.3(9) . . ?
C00Q C01C H01C 117.3 . . ?
C01B C01D C028 132.3(9) . . ?
C01N C01D C01B 120.2(9) . . ?
C01N C01D C028 107.5(8) . . ?
C017 C01E C01L 117.2(9) . . ?
C017 C01E C02I 124.1(9) . . ?
C01L C01E C02I 118.7(9) . . ?
C01P C01F C026 116.5(9) . . ?
C01P C01F C02C 121.0(9) . . ?
C026 C01F C02C 122.5(9) . . ?
C015 C01G H01G 119.1 . . ?
C01B C01G C015 121.8(8) . . ?
C01B C01G H01G 119.1 . . ?
C013 C01H C014 122.0(8) . . ?
C013 C01H H01H 119.0 . . ?
C014 C01H H01H 119.0 . . ?
C01Z C01I H01I 118.5 . . ?
C01Z C01I C02N 123.0(10) . . ?
C02N C01I H01I 118.5 . . ?
C021 C01J H01J 118.4 . . ?
C021 C01J C025 123.1(9) . . ?
C025 C01J H01J 118.4 . . ?
C02G C01K C02S 121.3(9) . . ?
C02X C01K C02G 115.8(8) . . ?
C02X C01K C02S 122.5(9) . . ?
C01E C01L H01L 119.1 . . ?
C01V C01L C01E 121.7(9) . . ?
C01V C01L H01L 119.1 . . ?
C01O C01M C020 121.4(9) . . ?
C01O C01M C031 131.5(9) . . ?
C020 C01M C031 107.1(8) . . ?
C01D C01N C029 123.6(8) . . ?
C01D C01N C02B 105.4(8) . . ?
C029 C01N C02B 131.0(8) . . ?
C00Q C01O C01M 118.3(8) . . ?
C00Q C01O H01O 120.8 . . ?
C01M C01O H01O 120.8 . . ?
C01F C01P H01P 118.3 . . ?
C01Q C01P C01F 123.5(9) . . ?
C01Q C01P H01P 118.3 . . ?
C01P C01Q C03I 122.5(9) . . ?
C02D C01Q C01P 117.5(9) . . ?
C02D C01Q C03I 119.7(10) . . ?
N003 C01R N008 130.4(8) . 2_656 ?
N003 C01R C00F 121.2(7) . 2_656 ?
N008 C01R C00F 108.4(7) 2_656 2_656 ?
C017 C01S C4 120.8(9) . . ?
C023 C01S C017 118.5(10) . . ?
C023 C01S C4 120.6(10) . . ?
C01X C01T H01T 119.7 . . ?
C01X C01T C021 120.7(9) . . ?
C021 C01T H01T 119.7 . . ?
N004 C01U N008 127.7(7) . . ?
N004 C01U C019 123.6(8) . . ?
N008 C01U C019 108.5(7) . . ?
C01L C01V C01B 117.5(9) . . ?
C023 C01V C01B 125.6(9) . . ?
C023 C01V C01L 116.9(9) . . ?
C00D C01W C02P 120.4(8) . . ?
C00I C01W C00D 113.7(8) . . ?
C00I C01W C02P 125.8(7) . . ?
C01T C01X C00O 119.2(8) . . ?
C01T C01X C02H 120.1(9) . . ?
C02H C01X C00O 120.3(8) . . ?
C00C C01Y C00E 120.7(8) . . ?
C00C C01Y H01Y 119.6 . . ?
C00E C01Y H01Y 119.6 . . ?
C01I C01Z C00Q 122.0(9) . . ?
C01I C01Z C02Q 118.4(9) . . ?
C02Q C01Z C00Q 119.2(8) . . ?
C00O C020 C01M 121.6(8) . . ?
C00O C020 C02A 133.1(8) . 2_666 ?
C01M C020 C02A 105.2(8) . 2_666 ?
C01J C021 C01T 118.2(9) . . ?
C01J C021 C11 123.5(9) . . ?
C01T C021 C11 118.1(9) . . ?
H02P C022 H02R 109.5 . . ?
H02P C022 H02S 109.5 . . ?
H02R C022 H02S 109.5 . . ?
C024 C022 H02P 109.5 . . ?
C024 C022 H02R 109.5 . . ?
C024 C022 H02S 109.5 . . ?
C01S C023 C01V 123.1(10) . . ?
C01S C023 H023 118.5 . . ?
C01V C023 H023 118.5 . . ?
C022 C024 C00C 112.0(7) . . ?
C022 C024 C02L 108.2(8) . . ?
C022 C024 C037 108.3(8) . . ?
C02L C024 C00C 111.9(8) . . ?
C02L C024 C037 106.4(7) . . ?
C037 C024 C00C 109.8(8) . . ?
C01J C025 C02Y 119.8(8) . . ?
C02H C025 C01J 116.1(8) . . ?
C02H C025 C02Y 124.0(9) . . ?
C00J C026 C01F 120.5(9) . . ?
C00J C026 H026 119.7 . . ?
C01F C026 H026 119.7 . . ?
C00Z C027 H027 117.5 . . ?
C00Z C027 C02E 124.9(9) . . ?
C02E C027 H027 117.5 . . ?
N00A C028 N00B 130.4(9) . . ?
N00A C028 C01D 121.9(8) . . ?
N00B C028 C01D 107.5(8) . . ?
C015 C029 C01N 118.1(9) . . ?
C015 C029 H029 121.0 . . ?
C01N C029 H029 121.0 . . ?
N006 C02A N009 126.3(9) . 2_666 ?
N006 C02A C020 125.3(9) . 2_666 ?
N009 C02A C020 108.3(7) 2_666 2_666 ?
N006 C02B N00B 131.7(8) . . ?
N006 C02B C01N 121.1(8) . . ?
N00B C02B C01N 107.1(8) . . ?
C01F C02C C03G 112.0(9) . . ?
C01F C02C C03T 109.1(8) . . ?
C038 C02C C01F 113.5(8) . . ?
C038 C02C C03G 105.9(8) . . ?
C038 C02C C03T 105.2(10) . . ?
C03G C02C C03T 111.0(9) . . ?
C00J C02D H02T 118.6 . . ?
C01Q C02D C00J 122.8(10) . . ?
C01Q C02D H02T 118.6 . . ?
C00S C02E C027 116.8(9) . . ?
C00S C02E C030 121.9(9) . . ?
C027 C02E C030 120.9(9) . . ?
H02A C02F H02B 109.5 . . ?
H02A C02F H02C 109.5 . . ?
H02B C02F H02C 109.5 . . ?
C02Y C02F H02A 109.5 . . ?
C02Y C02F H02B 109.5 . . ?
C02Y C02F H02C 109.5 . . ?
C016 C02G C01K 120.9(9) . . ?
C016 C02G H02G 119.6 . . ?
C01K C02G H02G 119.6 . . ?
C01X C02H H02H 119.2 . . ?
C025 C02H C01X 121.7(9) . . ?
C025 C02H H02H 119.2 . . ?
C01E C02I C02W 113.0(9) . . ?
C01E C02I C02Z 110.0(8) . . ?
C01E C02I C034 112.2(8) . . ?
C02W C02I C02Z 110.2(9) . . ?
C02W C02I C034 105.0(8) . . ?
C034 C02I C02Z 106.0(8) . . ?
C02N C02J H02J 117.0 . . ?
C02N C02J C02V 125.9(10) . . ?
C02V C02J H02J 117.0 . . ?
H02D C02K H02E 109.5 . . ?
H02D C02K H02F 109.5 . . ?
H02E C02K H02F 109.5 . . ?
C02Y C02K H02D 109.5 . . ?
C02Y C02K H02E 109.5 . . ?
C02Y C02K H02F 109.5 . . ?
C024 C02L H02U 109.5 . . ?
C024 C02L H02V 109.5 . . ?
C024 C02L H02W 109.5 . . ?
H02U C02L H02V 109.5 . . ?
H02U C02L H02W 109.5 . . ?
H02V C02L H02W 109.5 . . ?
C03Y C02M C013 116.7(9) . . ?
C03Y C02M C045 105.8(11) . . ?
C03Y C02M C04A 104.8(10) . . ?
C045 C02M C013 112.5(9) . . ?
C04A C02M C013 109.9(10) . . ?
C04A C02M C045 106.4(11) . . ?
C01I C02N C03N 121.7(11) . . ?
C02J C02N C01I 115.5(10) . . ?
C02J C02N C03N 122.6(10) . . ?
C00Z C02O C032 112.8(9) . . ?
C00Z C02O C03O 112.5(8) . . ?
C032 C02O C03O 107.0(8) . . ?
C03F C02O C00Z 108.1(8) . . ?
C03F C02O C032 108.2(8) . . ?
C03F C02O C03O 108.1(10) . . ?
C01W C02P C03C 111.8(7) . . ?
C01W C02P C03D 107.4(8) . . ?
C02U C02P C01W 110.8(8) . . ?
C02U C02P C03C 112.9(8) . . ?
C02U C02P C03D 107.5(8) . . ?
C03C C02P C03D 106.1(8) . . ?
C01Z C02Q H02Q 118.7 . . ?
C02V C02Q C01Z 122.6(10) . . ?
C02V C02Q H02Q 118.7 . . ?
C018 C02R C03U 107.6(8) . . ?
C035 C02R C018 113.0(8) . . ?
C035 C02R C03L 111.1(9) . . ?
C035 C02R C03U 104.6(9) . . ?
C03L C02R C018 112.1(8) . . ?
C03L C02R C03U 108.0(9) . . ?
C01K C02S C041 108.0(9) . . ?
C03W C02S C01K 113.3(9) . . ?
C03W C02S C041 103.5(9) . . ?
C048 C02S C01K 111.6(9) . . ?
C048 C02S C03W 114.1(10) . . ?
C048 C02S C041 105.4(11) . . ?
C00R C02T C036 107.4(8) . . ?
C00R C02T C03B 111.8(9) . . ?
C00R C02T C03Z 110.3(8) . . ?
C036 C02T C03Z 107.1(10) . . ?
C03B C02T C036 110.0(9) . . ?
C03B C02T C03Z 110.0(9) . . ?
C02P C02U H02Y 109.5 . . ?
C02P C02U H 109.5 . . ?
C02P C02U HA 109.5 . . ?
H02Y C02U H 109.5 . . ?
H02Y C02U HA 109.5 . . ?
H C02U HA 109.5 . . ?
C02J C02V C03E 120.6(9) . . ?
C02Q C02V C02J 114.5(10) . . ?
C02Q C02V C03E 124.9(9) . . ?
C02I C02W H02I 109.5 . . ?
C02I C02W H02K 109.5 . . ?
C02I C02W H02L 109.5 . . ?
H02I C02W H02K 109.5 . . ?
H02I C02W H02L 109.5 . . ?
H02K C02W H02L 109.5 . . ?
C00R C02X C01K 123.8(9) . . ?
C00R C02X H02X 118.1 . . ?
C01K C02X H02X 118.1 . . ?
C025 C02Y C02F 110.0(8) . . ?
C02K C02Y C025 111.7(8) . . ?
C02K C02Y C02F 107.1(8) . . ?
C02K C02Y C03A 109.6(9) . . ?
C03A C02Y C025 108.8(8) . . ?
C03A C02Y C02F 109.6(8) . . ?
C02I C02Z H02M 109.5 . . ?
C02I C02Z H02N 109.5 . . ?
C02I C02Z H02O 109.5 . . ?
H02M C02Z H02N 109.5 . . ?
H02M C02Z H02O 109.5 . . ?
H02N C02Z H02O 109.5 . . ?
C02E C030 C042 113.3(9) . . ?
C044 C030 C02E 110.8(10) . . ?
C044 C030 C042 105.2(10) . . ?
C044 C030 C049 113.0(11) . . ?
C049 C030 C02E 113.1(10) . . ?
C049 C030 C042 100.8(11) . . ?
N009 C031 C01M 110.5(8) . . ?
N00A C031 N009 128.6(9) . . ?
N00A C031 C01M 120.9(8) . . ?
C02O C032 H1 109.5 . . ?
C02O C032 HB 109.5 . . ?
C02O C032 HC 109.5 . . ?
H1 C032 HB 109.5 . . ?
H1 C032 HC 109.5 . . ?
HB C032 HC 109.5 . . ?
C02I C034 H03A 109.5 . . ?
C02I C034 H03B 109.5 . . ?
C02I C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C02R C035 H2 109.5 . . ?
C02R C035 HD 109.5 . . ?
C02R C035 HE 109.5 . . ?
H2 C035 HD 109.5 . . ?
H2 C035 HE 109.5 . . ?
HD C035 HE 109.5 . . ?
C02T C036 H03D 109.5 . . ?
C02T C036 H03E 109.5 . . ?
C02T C036 H03F 109.5 . . ?
H03D C036 H03E 109.5 . . ?
H03D C036 H03F 109.5 . . ?
H03E C036 H03F 109.5 . . ?
C024 C037 H3 109.5 . . ?
C024 C037 HF 109.5 . . ?
C024 C037 HG 109.5 . . ?
H3 C037 HF 109.5 . . ?
H3 C037 HG 109.5 . . ?
HF C037 HG 109.5 . . ?
C02C C038 H4 109.5 . . ?
C02C C038 HH 109.5 . . ?
C02C C038 HI 109.5 . . ?
H4 C038 HH 109.5 . . ?
H4 C038 HI 109.5 . . ?
HH C038 HI 109.5 . . ?
H03G C039 H03H 109.5 . . ?
H03G C039 H03I 109.5 . . ?
H03H C039 H03I 109.5 . . ?
C03E C039 H03G 109.5 . . ?
C03E C039 H03H 109.5 . . ?
C03E C039 H03I 109.5 . . ?
C02Y C03A H03J 109.5 . . ?
C02Y C03A H03K 109.5 . . ?
C02Y C03A H03L 109.5 . . ?
H03J C03A H03K 109.5 . . ?
H03J C03A H03L 109.5 . . ?
H03K C03A H03L 109.5 . . ?
C02T C03B H03M 109.5 . . ?
C02T C03B H03N 109.5 . . ?
C02T C03B H03O 109.5 . . ?
H03M C03B H03N 109.5 . . ?
H03M C03B H03O 109.5 . . ?
H03N C03B H03O 109.5 . . ?
C02P C03C H5 109.5 . . ?
C02P C03C HJ 109.5 . . ?
C02P C03C HK 109.5 . . ?
H5 C03C HJ 109.5 . . ?
H5 C03C HK 109.5 . . ?
HJ C03C HK 109.5 . . ?
C02P C03D H6 109.5 . . ?
C02P C03D HL 109.5 . . ?
C02P C03D HM 109.5 . . ?
H6 C03D HL 109.5 . . ?
H6 C03D HM 109.5 . . ?
HL C03D HM 109.5 . . ?
C02V C03E C03J 107.3(9) . . ?
C02V C03E C03K 108.9(9) . . ?
C039 C03E C02V 109.9(9) . . ?
C039 C03E C03J 110.5(10) . . ?
C039 C03E C03K 110.9(10) . . ?
C03J C03E C03K 109.1(9) . . ?
C02O C03F H7 109.5 . . ?
C02O C03F HN 109.5 . . ?
C02O C03F HO 109.5 . . ?
H7 C03F HN 109.5 . . ?
H7 C03F HO 109.5 . . ?
HN C03F HO 109.5 . . ?
C02C C03G H8 109.5 . . ?
C02C C03G HP 109.5 . . ?
C02C C03G HQ 109.5 . . ?
H8 C03G HP 109.5 . . ?
H8 C03G HQ 109.5 . . ?
HP C03G HQ 109.5 . . ?
C01Q C03I C03P 113.6(10) . . ?
C01Q C03I C040 108.1(9) . . ?
C03P C03I C040 105.0(10) . . ?
C03X C03I C01Q 110.2(10) . . ?
C03X C03I C03P 107.4(10) . . ?
C03X C03I C040 112.6(11) . . ?
C03E C03J H03P 109.5 . . ?
C03E C03J H03Q 109.5 . . ?
C03E C03J H03R 109.5 . . ?
H03P C03J H03Q 109.5 . . ?
H03P C03J H03R 109.5 . . ?
H03Q C03J H03R 109.5 . . ?
C03E C03K H03S 109.5 . . ?
C03E C03K H03T 109.5 . . ?
C03E C03K H03U 109.5 . . ?
H03S C03K H03T 109.5 . . ?
H03S C03K H03U 109.5 . . ?
H03T C03K H03U 109.5 . . ?
C02R C03L H9 109.5 . . ?
C02R C03L HR 109.5 . . ?
C02R C03L HS 109.5 . . ?
H9 C03L HR 109.5 . . ?
H9 C03L HS 109.5 . . ?
HR C03L HS 109.5 . . ?
H03V C03M H03W 109.5 . . ?
H03V C03M H03X 109.5 . . ?
H03W C03M H03X 109.5 . . ?
C4 C03M H03V 109.5 . . ?
C4 C03M H03W 109.5 . . ?
C4 C03M H03X 109.5 . . ?
C02N C03N C2AA 106.9(11) . . ?
C1AA C03N C02N 112.9(11) . . ?
C1AA C03N C2AA 97.8(11) . . ?
C0AA C03N C02N 114.4(12) . . ?
C0AA C03N C1AA 115.8(14) . . ?
C0AA C03N C2AA 107.1(13) . . ?
C02O C03O H10 109.5 . . ?
C02O C03O HT 109.5 . . ?
C02O C03O HU 109.5 . . ?
H10 C03O HT 109.5 . . ?
H10 C03O HU 109.5 . . ?
HT C03O HU 109.5 . . ?
C03I C03P H11 109.5 . . ?
C03I C03P HV 109.5 . . ?
C03I C03P HW 109.5 . . ?
H11 C03P HV 109.5 . . ?
H11 C03P HW 109.5 . . ?
HV C03P HW 109.5 . . ?
H03Y C03Q HX 109.5 . . ?
H03Y C03Q HY 109.5 . . ?
HX C03Q HY 109.5 . . ?
C4 C03Q H03Y 109.5 . . ?
C4 C03Q HX 109.5 . . ?
C4 C03Q HY 109.5 . . ?
C02C C03T H12 109.5 . . ?
C02C C03T HZ 109.5 . . ?
C02C C03T H16 109.5 . . ?
H12 C03T HZ 109.5 . . ?
H12 C03T H16 109.5 . . ?
HZ C03T H16 109.5 . . ?
C02R C03U H13 109.5 . . ?
C02R C03U H17 109.5 . . ?
C02R C03U H18 109.5 . . ?
H13 C03U H17 109.5 . . ?
H13 C03U H18 109.5 . . ?
H17 C03U H18 109.5 . . ?
C02S C03W H03Z 109.5 . . ?
C02S C03W H19 109.5 . . ?
C02S C03W H20 109.5 . . ?
H03Z C03W H19 109.5 . . ?
H03Z C03W H20 109.5 . . ?
H19 C03W H20 109.5 . . ?
C03I C03X H14 109.5 . . ?
C03I C03X H21 109.5 . . ?
C03I C03X H22 109.5 . . ?
H14 C03X H21 109.5 . . ?
H14 C03X H22 109.5 . . ?
H21 C03X H22 109.5 . . ?
C02M C03Y H15 109.5 . . ?
C02M C03Y H23 109.5 . . ?
C02M C03Y H24 109.5 . . ?
H15 C03Y H23 109.5 . . ?
H15 C03Y H24 109.5 . . ?
H23 C03Y H24 109.5 . . ?
C02T C03Z H03 109.5 . . ?
C02T C03Z H25 109.5 . . ?
C02T C03Z H26 109.5 . . ?
H03 C03Z H25 109.5 . . ?
H03 C03Z H26 109.5 . . ?
H25 C03Z H26 109.5 . . ?
C03I C040 H04I 109.5 . . ?
C03I C040 H04J 109.5 . . ?
C03I C040 H04K 109.5 . . ?
H04I C040 H04J 109.5 . . ?
H04I C040 H04K 109.5 . . ?
H04J C040 H04K 109.5 . . ?
C02S C041 H04A 109.5 . . ?
C02S C041 H04B 109.5 . . ?
C02S C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C030 C042 H04L 109.5 . . ?
C030 C042 H04M 109.5 . . ?
C030 C042 H04N 109.5 . . ?
H04L C042 H04M 109.5 . . ?
H04L C042 H04N 109.5 . . ?
H04M C042 H04N 109.5 . . ?
C030 C044 H04O 109.5 . . ?
C030 C044 H04P 109.5 . . ?
C030 C044 H04Q 109.5 . . ?
H04O C044 H04P 109.5 . . ?
H04O C044 H04Q 109.5 . . ?
H04P C044 H04Q 109.5 . . ?
C02M C045 H04S 109.5 . . ?
C02M C045 H04R 109.5 . . ?
C02M C045 H04T 109.4 . . ?
H04S C045 H04R 109.5 . . ?
H04S C045 H04T 109.5 . . ?
H04R C045 H04T 109.5 . . ?
Zn02 O046 H04D 129.1 . . ?
Zn02 O046 H04E 128.0 . . ?
H04D O046 H04E 102.9 . . ?
C02S C048 H04F 109.5 . . ?
C02S C048 H04G 109.5 . . ?
C02S C048 H04H 109.5 . . ?
H04F C048 H04G 109.5 . . ?
H04F C048 H04H 109.5 . . ?
H04G C048 H04H 109.5 . . ?
C030 C049 H04U 109.5 . . ?
C030 C049 H04V 109.5 . . ?
C030 C049 H04W 109.5 . . ?
H04U C049 H04V 109.5 . . ?
H04U C049 H04W 109.5 . . ?
H04V C049 H04W 109.5 . . ?
C02M C04A H04X 109.5 . . ?
C02M C04A H04Y 109.5 . . ?
C02M C04A H27 109.5 . . ?
H04X C04A H04Y 109.5 . . ?
H04X C04A H27 109.5 . . ?
H04Y C04A H27 109.5 . . ?
C021 C11 C3 108.6(11) . . ?
C1 C11 C021 113.1(10) . . ?
C1 C11 C3 101.1(11) . . ?
C2 C11 C021 114.5(10) . . ?
C2 C11 C1 111.9(10) . . ?
C2 C11 C3 106.5(11) . . ?
C11 C1 H1A 109.5 . . ?
C11 C1 H1B 109.5 . . ?
C11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C2 H2A 109.5 . . ?
C11 C2 H2B 109.5 . . ?
C11 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C3 H3A 109.0 . . ?
C11 C3 H3B 110.5 . . ?
C11 C3 H3C 108.9 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C03N C1AA H1AA 109.1 . . ?
C03N C1AA H1AB 109.7 . . ?
C03N C1AA H1AC 109.7 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C03N C2AA H2AA 110.4 . . ?
C03N C2AA H2AB 109.9 . . ?
C03N C2AA H2AC 108.1 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C03N C0AA H0AA 109.5 . . ?
C03N C0AA H0AB 109.5 . . ?
C03N C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C01S C4 C03Q 108.8(9) . . ?
C01S C4 C9 109.5(9) . . ?
C03M C4 C01S 114.4(9) . . ?
C03M C4 C03Q 106.1(9) . . ?
C03M C4 C9 109.0(10) . . ?
C9 C4 C03Q 108.8(10) . . ?
C4 C9 H9A 109.0 . . ?
C4 C9 H9B 109.7 . . ?
C4 C9 H9C 109.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Zn01 N005 C00M N004 -3.2(16) . . . . ?
Zn01 N005 C00M C012 176.9(6) . . . . ?
Zn01 N005 C011 N003 -1.1(15) . . . . ?
Zn01 N005 C011 C00K -175.8(6) . . . . ?
Zn01 N008 C01U N004 -5.0(14) . . . . ?
Zn01 N008 C01U C019 -179.3(6) . . . . ?
Zn02 N009 C031 N00A 20.4(17) . . . . ?
Zn02 N009 C031 N00A -15.3(17) 2_666 . . . ?
Zn02 N009 C031 C01M -160.4(7) . . . . ?
Zn02 N009 C031 C01M 164.0(7) 2_666 . . . ?
Zn02 N00B C028 N00A 20.8(16) 2_666 . . . ?
Zn02 N00B C028 N00A -14.8(16) . . . . ?
Zn02 N00B C028 C01D -154.7(6) 2_666 . . . ?
Zn02 N00B C028 C01D 169.8(6) . . . . ?
Zn02 N00B C02B N006 -21.5(17) 2_666 . . . ?
Zn02 N00B C02B N006 13.5(17) . . . . ?
Zn02 N00B C02B C01N 154.6(6) 2_666 . . . ?
Zn02 N00B C02B C01N -170.5(6) . . . . ?
N004 C00M C012 C00K -179.7(9) . . . . ?
N004 C00M C012 C00X 2.9(16) . . . . ?
N005 C00M C012 C00K 0.1(11) . . . . ?
N005 C00M C012 C00X -177.2(9) . . . . ?
C00C C00I C01W C00D 0.6(14) . . . . ?
C00C C00I C01W C02P -176.8(9) . . . . ?
C00D C00E C01A C00K 138.8(10) . . . . ?
C00D C00E C01A C00N -46.5(12) . . . . ?
C00D C00E C01Y C00C 1.3(13) . . . . ?
C00D C01W C02P C02U -62.8(11) . . . . ?
C00D C01W C02P C03C 170.3(8) . . . . ?
C00D C01W C02P C03D 54.4(11) . . . . ?
C00E C00D C01W C00I 1.0(13) . . . . ?
C00E C00D C01W C02P 178.5(8) . . . . ?
C00F C019 C01U N004 -174.9(9) . . . . ?
C00F C019 C01U N008 -0.3(11) . . . . ?
C00G C00N C01A C00E -174.1(8) . . . . ?
C00G C00N C01A C00K 1.3(14) . . . . ?
C00G C00X C012 C00K 2.2(14) . . . . ?
C00G C00X C012 C00M 179.2(9) . . . . ?
C00H C00R C02T C036 129.9(10) . . . . ?
C00H C00R C02T C03B -109.4(11) . . . . ?
C00H C00R C02T C03Z 13.4(15) . . . . ?
C00H C00R C02X C01K -0.5(15) . . . . ?
C00H C016 C02G C01K -4.7(14) . . . . ?
C00I C00C C01Y C00E 0.1(14) . . . . ?
C00I C00C C024 C022 -173.6(9) . . . . ?
C00I C00C C024 C02L -52.0(12) . . . . ?
C00I C00C C024 C037 66.0(11) . . . . ?
C00I C01W C02P C02U 114.4(10) . . . . ?
C00I C01W C02P C03C -12.5(14) . . . . ?
C00I C01W C02P C03D -128.4(9) . . . . ?
C00J C00W C019 C00F -173.9(8) . . . . ?
C00J C00W C019 C01U 6.3(18) . . . . ?
C00L C00Z C027 C02E -6.4(14) . . . . ?
C00L C00Z C02O C032 176.2(8) . . . . ?
C00L C00Z C02O C03F 56.6(11) . . . . ?
C00L C00Z C02O C03O -62.6(12) . . . . ?
C00M N004 C01U N008 4.1(16) . . . . ?
C00M N004 C01U C019 177.7(9) . . . . ?
C00M N005 C011 N003 178.1(9) . . . . ?
C00M N005 C011 C00K 3.4(11) . . . . ?
C00N C00G C00T C00L 47.3(12) . . . . ?
C00N C00G C00T C00S -128.5(9) . . . . ?
C00N C00G C00X C012 0.8(13) . . . . ?
C00O C01X C02H C025 -172.4(8) . . . . ?
C00P C013 C01H C014 -0.1(13) . . . . ?
C00P C013 C02M C03Y 1.8(16) . . . . ?
C00P C013 C02M C045 -120.7(11) . . . . ?
C00P C013 C02M C04A 120.9(10) . . . . ?
C00P C018 C02R C035 1.6(15) . . . . ?
C00P C018 C02R C03L 128.0(10) . . . . ?
C00P C018 C02R C03U -113.4(11) . . . . ?
C00Q C01Z C02Q C02V 172.6(9) . . . . ?
C00R C00H C016 C015 177.4(8) . . . . ?
C00R C00H C016 C02G -0.3(14) . . . . ?
C00S C02E C030 C042 0.0(14) . . . . ?
C00S C02E C030 C044 -118.0(11) . . . . ?
C00S C02E C030 C049 113.9(12) . . . . ?
C00T C00G C00N C01A 174.6(8) . . . . ?
C00T C00G C00X C012 -176.3(8) . . . . ?
C00T C00L C00Z C027 6.4(13) . . . . ?
C00T C00L C00Z C02O -179.3(8) . . . . ?
C00T C00S C02E C027 0.0(13) . . . . ?
C00T C00S C02E C030 -173.5(9) . . . . ?
C00U C00V C00W C00J 173.6(9) . . . . ?
C00U C00V C00W C019 -2.1(15) . . . . ?
C00U C014 C01H C013 179.4(8) . . . . ?
C00V C00U C00Y C00F -0.8(13) . . . . ?
C00V C00U C014 C010 49.0(13) . . . . ?
C00V C00U C014 C01H -132.3(10) . . . . ?
C00V C00W C019 C00F 1.6(13) . . . . ?
C00V C00W C019 C01U -178.2(10) . . . . ?
C00W C00J C026 C01F 171.8(7) . . . . ?
C00W C00J C02D C01Q -174.8(8) . . . . ?
C00W C019 C01U N004 4.9(18) . . . . ?
C00W C019 C01U N008 179.5(10) . . . . ?
C00X C00G C00N C01A -2.6(14) . . . . ?
C00X C00G C00T C00L -135.6(9) . . . . ?
C00X C00G C00T C00S 48.6(13) . . . . ?
C00Y C00F C019 C00W -0.8(14) . . . . ?
C00Y C00F C019 C01U 179.0(8) . . . . ?
C00Y C00U C00V C00W 1.8(15) . . . . ?
C00Y C00U C014 C010 -132.7(9) . . . . ?
C00Y C00U C014 C01H 46.1(13) . . . . ?
C00Z C00L C00T C00G -179.5(8) . . . . ?
C00Z C00L C00T C00S -3.7(13) . . . . ?
C00Z C027 C02E C00S 3.2(14) . . . . ?
C00Z C027 C02E C030 176.7(9) . . . . ?
C010 C014 C01H C013 -1.9(14) . . . . ?
C010 C018 C02R C035 -179.1(9) . . . . ?
C010 C018 C02R C03L -52.7(13) . . . . ?
C010 C018 C02R C03U 65.9(11) . . . . ?
C011 N003 C01R N008 -2.6(16) . . . 2_656 ?
C011 N003 C01R C00F 179.4(8) . . . 2_656 ?
C011 N005 C00M N004 177.5(10) . . . . ?
C011 N005 C00M C012 -2.3(11) . . . . ?
C011 C00K C012 C00M 1.8(10) . . . . ?
C011 C00K C012 C00X 179.4(8) . . . . ?
C011 C00K C01A C00E -7.5(17) . . . . ?
C011 C00K C01A C00N 177.8(9) . . . . ?
C012 C00K C011 N003 -178.1(9) . . . . ?
C012 C00K C011 N005 -3.2(11) . . . . ?
C012 C00K C01A C00E 176.4(9) . . . . ?
C012 C00K C01A C00N 1.7(13) . . . . ?
C013 C00P C018 C010 -2.4(15) . . . . ?
C013 C00P C018 C02R 176.9(9) . . . . ?
C014 C00U C00V C00W -179.8(9) . . . . ?
C014 C00U C00Y C00F -179.2(8) . . . . ?
C014 C010 C018 C00P 0.3(14) . . . . ?
C014 C010 C018 C02R -179.0(9) . . . . ?
C015 C016 C02G C01K 177.6(8) . . . . ?
C016 C00H C00R C02T 177.7(9) . . . . ?
C016 C00H C00R C02X 2.9(14) . . . . ?
C016 C015 C01G C01B 177.0(8) . . . . ?
C016 C015 C029 C01N -178.1(8) . . . . ?
C017 C01E C01L C01V -0.1(12) . . . . ?
C017 C01E C02I C02W 126.5(9) . . . . ?
C017 C01E C02I C02Z -109.8(10) . . . . ?
C017 C01E C02I C034 8.0(13) . . . . ?
C017 C01S C023 C01V 0.3(15) . . . . ?
C017 C01S C4 C03M -6.1(15) . . . . ?
C017 C01S C4 C03Q -124.5(10) . . . . ?
C017 C01S C4 C9 116.6(11) . . . . ?
C018 C00P C013 C01H 2.3(14) . . . . ?
C018 C00P C013 C02M -179.6(10) . . . . ?
C018 C010 C014 C00U -179.4(8) . . . . ?
C018 C010 C014 C01H 1.8(14) . . . . ?
C019 C00F C00Y C00U 0.4(13) . . . . ?
C01A C00E C01Y C00C -169.6(8) . . . . ?
C01A C00K C011 N003 5.4(17) . . . . ?
C01A C00K C011 N005 -179.7(10) . . . . ?
C01A C00K C012 C00M 178.8(8) . . . . ?
C01A C00K C012 C00X -3.6(14) . . . . ?
C01B C01D C01N C029 0.1(15) . . . . ?
C01B C01D C01N C02B 179.6(9) . . . . ?
C01B C01D C028 N00A 2.8(17) . . . . ?
C01B C01D C028 N00B 178.8(10) . . . . ?
C01B C01V C023 C01S -177.9(9) . . . . ?
C01C C00O C01X C01T -41.8(14) . . . . ?
C01C C00O C01X C02H 130.6(9) . . . . ?
C01C C00O C020 C01M -0.5(15) . . . . ?
C01C C00O C020 C02A 174.8(10) . . . 2_666 ?
C01C C00Q C01O C01M -4.2(14) . . . . ?
C01C C00Q C01Z C01I 80.3(12) . . . . ?
C01C C00Q C01Z C02Q -92.1(11) . . . . ?
C01D C01B C01G C015 2.4(13) . . . . ?
C01D C01B C01V C01L -91.6(12) . . . . ?
C01D C01B C01V C023 87.5(12) . . . . ?
C01D C01N C029 C015 -0.4(15) . . . . ?
C01D C01N C02B N006 178.9(9) . . . . ?
C01D C01N C02B N00B 2.4(11) . . . . ?
C01E C017 C01S C023 -1.9(14) . . . . ?
C01E C017 C01S C4 -178.9(9) . . . . ?
C01E C01L C01V C01B 177.8(8) . . . . ?
C01E C01L C01V C023 -1.4(13) . . . . ?
C01F C01P C01Q C02D -0.5(14) . . . . ?
C01F C01P C01Q C03I -174.8(9) . . . . ?
C01G C015 C016 C00H -138.0(8) . . . . ?
C01G C015 C016 C02G 39.8(12) . . . . ?
C01G C015 C029 C01N 1.7(13) . . . . ?
C01G C01B C01D C01N -1.1(14) . . . . ?
C01G C01B C01D C028 -179.8(9) . . . . ?
C01G C01B C01V C01L 87.9(10) . . . . ?
C01G C01B C01V C023 -93.0(12) . . . . ?
C01H C013 C02M C03Y 179.9(10) . . . . ?
C01H C013 C02M C045 57.4(14) . . . . ?
C01H C013 C02M C04A -61.0(13) . . . . ?
C01I C01Z C02Q C02V -0.1(14) . . . . ?
C01I C02N C03N C1AA 22.8(18) . . . . ?
C01I C02N C03N C2AA 129.2(11) . . . . ?
C01I C02N C03N C0AA -112.4(15) . . . . ?
C01J C021 C11 C1 -128.3(12) . . . . ?
C01J C021 C11 C2 1.4(19) . . . . ?
C01J C021 C11 C3 120.3(12) . . . . ?
C01J C025 C02H C01X 0.6(14) . . . . ?
C01J C025 C02Y C02F -55.9(12) . . . . ?
C01J C025 C02Y C02K -174.6(9) . . . . ?
C01J C025 C02Y C03A 64.2(12) . . . . ?
C01L C01E C02I C02W -55.9(11) . . . . ?
C01L C01E C02I C02Z 67.8(11) . . . . ?
C01L C01E C02I C034 -174.4(8) . . . . ?
C01L C01V C023 C01S 1.2(14) . . . . ?
C01N C01D C028 N00A -176.0(9) . . . . ?
C01N C01D C028 N00B -0.1(11) . . . . ?
C01O C00Q C01C C00O 2.5(15) . . . . ?
C01O C00Q C01Z C01I -103.0(12) . . . . ?
C01O C00Q C01Z C02Q 84.6(12) . . . . ?
C01O C01M C020 C00O -1.4(15) . . . . ?
C01O C01M C020 C02A -177.8(9) . . . 2_666 ?
C01O C01M C031 N009 179.2(10) . . . . ?
C01O C01M C031 N00A -1.5(19) . . . . ?
C01P C01F C026 C00J 3.9(12) . . . . ?
C01P C01F C02C C038 175.1(9) . . . . ?
C01P C01F C02C C03G 55.3(11) . . . . ?
C01P C01F C02C C03T -68.0(12) . . . . ?
C01P C01Q C02D C00J 1.4(14) . . . . ?
C01P C01Q C03I C03P -11.1(16) . . . . ?
C01P C01Q C03I C03X 109.5(12) . . . . ?
C01P C01Q C03I C040 -127.1(11) . . . . ?
C01R N003 C011 N005 1.7(16) . . . . ?
C01R N003 C011 C00K 175.6(9) . . . . ?
C01R N008 C01U N004 175.3(9) 2_656 . . . ?
C01R N008 C01U C019 1.0(11) 2_656 . . . ?
C01R C00F C00Y C00U 179.6(9) 2_656 . . . ?
C01R C00F C019 C00W 179.8(8) 2_656 . . . ?
C01R C00F C019 C01U -0.3(10) 2_656 . . . ?
C01S C017 C01E C01L 1.7(13) . . . . ?
C01S C017 C01E C02I 179.3(9) . . . . ?
C01T C01X C02H C025 0.0(15) . . . . ?
C01T C021 C11 C1 56.1(17) . . . . ?
C01T C021 C11 C2 -174.1(11) . . . . ?
C01T C021 C11 C3 -55.3(14) . . . . ?
C01U N004 C00M N005 0.4(17) . . . . ?
C01U N004 C00M C012 -179.8(9) . . . . ?
C01V C01B C01D C01N 178.4(9) . . . . ?
C01V C01B C01D C028 -0.3(17) . . . . ?
C01V C01B C01G C015 -177.2(8) . . . . ?
C01W C00D C00E C01A 169.3(8) . . . . ?
C01W C00D C00E C01Y -1.9(13) . . . . ?
C01X C00O C01C C00Q -174.3(9) . . . . ?
C01X C00O C020 C01M 172.9(9) . . . . ?
C01X C00O C020 C02A -11.9(19) . . . 2_666 ?
C01X C01T C021 C01J 3.1(17) . . . . ?
C01X C01T C021 C11 178.9(10) . . . . ?
C01Y C00C C00I C01W -1.1(15) . . . . ?
C01Y C00C C024 C022 13.3(13) . . . . ?
C01Y C00C C024 C02L 135.0(9) . . . . ?
C01Y C00C C024 C037 -107.1(10) . . . . ?
C01Y C00E C01A C00K -50.4(14) . . . . ?
C01Y C00E C01A C00N 124.2(9) . . . . ?
C01Z C00Q C01C C00O 179.3(9) . . . . ?
C01Z C00Q C01O C01M 179.1(9) . . . . ?
C01Z C01I C02N C02J 3.2(15) . . . . ?
C01Z C01I C02N C03N 178.7(10) . . . . ?
C01Z C02Q C02V C02J 2.4(14) . . . . ?
C01Z C02Q C02V C03E -175.5(9) . . . . ?
C020 C00O C01C C00Q 0.0(15) . . . . ?
C020 C00O C01X C01T 144.8(11) . . . . ?
C020 C00O C01X C02H -42.7(15) . . . . ?
C020 C01M C01O C00Q 3.8(14) . . . . ?
C020 C01M C031 N009 0.2(13) . . . . ?
C020 C01M C031 N00A 179.5(10) . . . . ?
C021 C01J C025 C02H 0.7(15) . . . . ?
C021 C01J C025 C02Y -176.3(10) . . . . ?
C021 C01T C01X C00O 170.6(9) . . . . ?
C021 C01T C01X C02H -1.9(16) . . . . ?
C023 C01S C4 C03M 177.0(10) . . . . ?
C023 C01S C4 C03Q 58.5(13) . . . . ?
C023 C01S C4 C9 -60.3(13) . . . . ?
C024 C00C C00I C01W -174.2(9) . . . . ?
C024 C00C C01Y C00E 173.2(8) . . . . ?
C025 C01J C021 C01T -2.5(17) . . . . ?
C025 C01J C021 C11 -178.1(11) . . . . ?
C026 C00J C00W C00V -129.4(10) . . . . ?
C026 C00J C00W C019 45.9(14) . . . . ?
C026 C00J C02D C01Q 0.4(14) . . . . ?
C026 C01F C01P C01Q -2.1(13) . . . . ?
C026 C01F C02C C038 -6.9(13) . . . . ?
C026 C01F C02C C03G -126.8(9) . . . . ?
C026 C01F C02C C03T 110.0(10) . . . . ?
C027 C00Z C02O C032 -10.0(14) . . . . ?
C027 C00Z C02O C03F -129.6(10) . . . . ?
C027 C00Z C02O C03O 111.2(11) . . . . ?
C027 C02E C030 C042 -173.2(10) . . . . ?
C027 C02E C030 C044 68.8(13) . . . . ?
C027 C02E C030 C049 -59.3(13) . . . . ?
C028 N00A C031 N009 -2.4(19) . . . . ?
C028 N00A C031 C01M 178.4(10) . . . . ?
C028 N00B C02B N006 -178.6(11) . . . . ?
C028 N00B C02B C01N -2.6(12) . . . . ?
C028 C01D C01N C029 179.1(9) . . . . ?
C028 C01D C01N C02B -1.4(11) . . . . ?
C029 C015 C016 C00H 41.8(13) . . . . ?
C029 C015 C016 C02G -140.4(9) . . . . ?
C029 C015 C01G C01B -2.8(13) . . . . ?
C029 C01N C02B N006 -1.6(17) . . . . ?
C029 C01N C02B N00B -178.2(10) . . . . ?
C02A N006 C02B N00B 2.1(19) . . . . ?
C02A N006 C02B C01N -173.5(9) . . . . ?
C02A N009 C031 N00A 179.0(11) 2_666 . . . ?
C02A N009 C031 C01M -1.8(13) 2_666 . . . ?
C02B N006 C02A N009 -1.2(17) . . . 2_666 ?
C02B N006 C02A C020 -178.8(10) . . . 2_666 ?
C02B N00B C028 N00A 177.2(10) . . . . ?
C02B N00B C028 C01D 1.7(12) . . . . ?
C02B C01N C029 C015 -179.8(9) . . . . ?
C02C C01F C01P C01Q 176.0(9) . . . . ?
C02C C01F C026 C00J -174.2(8) . . . . ?
C02D C00J C00W C00V 45.6(12) . . . . ?
C02D C00J C00W C019 -139.1(9) . . . . ?
C02D C00J C026 C01F -3.1(13) . . . . ?
C02D C01Q C03I C03P 174.8(9) . . . . ?
C02D C01Q C03I C03X -64.7(14) . . . . ?
C02D C01Q C03I C040 58.7(13) . . . . ?
C02E C00S C00T C00G 176.2(8) . . . . ?
C02E C00S C00T C00L 0.3(13) . . . . ?
C02G C01K C02S C03W 166.2(10) . . . . ?
C02G C01K C02S C041 52.1(12) . . . . ?
C02G C01K C02S C048 -63.3(15) . . . . ?
C02G C01K C02X C00R -4.1(15) . . . . ?
C02H C025 C02Y C02F 127.3(9) . . . . ?
C02H C025 C02Y C02K 8.6(14) . . . . ?
C02H C025 C02Y C03A -112.6(10) . . . . ?
C02I C01E C01L C01V -177.8(8) . . . . ?
C02J C02N C03N C1AA -162.0(12) . . . . ?
C02J C02N C03N C2AA -55.6(15) . . . . ?
C02J C02N C03N C0AA 62.8(18) . . . . ?
C02J C02V C03E C039 -175.6(9) . . . . ?
C02J C02V C03E C03J 64.1(13) . . . . ?
C02J C02V C03E C03K -53.9(13) . . . . ?
C02M C013 C01H C014 -178.2(9) . . . . ?
C02N C01I C01Z C00Q -175.4(9) . . . . ?
C02N C01I C01Z C02Q -2.9(14) . . . . ?
C02N C02J C02V C02Q -2.1(16) . . . . ?
C02N C02J C02V C03E 175.9(10) . . . . ?
C02O C00Z C027 C02E 179.9(9) . . . . ?
C02Q C02V C03E C039 2.2(15) . . . . ?
C02Q C02V C03E C03J -118.1(11) . . . . ?
C02Q C02V C03E C03K 123.9(11) . . . . ?
C02S C01K C02G C016 179.9(9) . . . . ?
C02S C01K C02X C00R -177.3(9) . . . . ?
C02T C00R C02X C01K -175.7(9) . . . . ?
C02V C02J C02N C01I -0.6(16) . . . . ?
C02V C02J C02N C03N -176.1(11) . . . . ?
C02X C00R C02T C036 -55.5(12) . . . . ?
C02X C00R C02T C03B 65.3(12) . . . . ?
C02X C00R C02T C03Z -171.9(10) . . . . ?
C02X C01K C02G C016 6.7(14) . . . . ?
C02X C01K C02S C03W -21.0(15) . . . . ?
C02X C01K C02S C041 -135.0(10) . . . . ?
C02X C01K C02S C048 109.6(13) . . . . ?
C02Y C025 C02H C01X 177.5(9) . . . . ?
C031 N00A C028 N00B -0.7(18) . . . . ?
C031 N00A C028 C01D 174.2(9) . . . . ?
C031 C01M C01O C00Q -175.0(10) . . . . ?
C031 C01M C020 C00O 177.7(9) . . . . ?
C031 C01M C020 C02A 1.3(11) . . . 2_666 ?
C03I C01Q C02D C00J 175.9(9) . . . . ?
C4 C01S C023 C01V 177.3(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 2482.9 568.2 '8 H2O,16 C3H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KE044
_database_code_depnum_ccdc_archive 'CCDC 1989727'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2016-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C20 H26 B2 N2 O4'
_chemical_formula_sum            'C20 H26 B2 N2 O4'
_chemical_formula_weight         380.09
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.6361(9)
_cell_length_b                   11.8505(8)
_cell_length_c                   13.0118(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.200(2)
_cell_angle_gamma                90
_cell_volume                     2101.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9416.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2014
_exptl_crystal_description       plate
_exptl_crystal_F_000             808.3933
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Crystallised by sublimation'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.174
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56745
_diffrn_reflns_theta_full        25.9999
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3285
_reflns_number_total             4131
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.7377
_refine_diff_density_min         -0.2907
_refine_diff_density_rms         0.0694
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             8.9419
_refine_ls_goodness_of_fit_ref   1.0539
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.0539
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+1.4011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1237
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C11(H11a,H11b,H11c), C13(H13a,H13b,H13c), C10(H10a,H10b,H10c), C14(H14a,
 H14b,H14c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O3 O 0.40448(8) 0.86322(10) 0.54087(9) 0.0221(3) Uani 1.000000 .
O4 O 0.31595(9) 0.72611(10) 0.45612(10) 0.0239(3) Uani 1.000000 .
O2 O 0.77246(9) 0.71220(11) 0.63467(10) 0.0264(3) Uani 1.000000 .
O1 O 0.78590(8) 0.54762(10) 0.72518(10) 0.0260(3) Uani 1.000000 .
N2 N 0.40596(12) 0.26663(14) 0.66847(13) 0.0312(4) Uani 1.000000 .
C6 C 0.45472(12) 0.65762(14) 0.57827(12) 0.0160(3) Uani 1.000000 .
C3 C 0.57677(12) 0.48745(14) 0.66404(12) 0.0176(4) Uani 1.000000 .
C1 C 0.41712(11) 0.55079(14) 0.59968(12) 0.0160(3) Uani 1.000000 .
C2 C 0.47795(12) 0.46567(14) 0.64168(12) 0.0166(3) Uani 1.000000 .
C5 C 0.55427(12) 0.67600(14) 0.60161(12) 0.0170(4) Uani 1.000000 .
C4 C 0.61629(12) 0.59328(14) 0.64408(12) 0.0177(4) Uani 1.000000 .
N1 N 0.23172(12) 0.50554(15) 0.57817(14) 0.0356(4) Uani 1.000000 .
C8 C 0.43811(13) 0.35493(15) 0.65826(13) 0.0210(4) Uani 1.000000 .
C15 C 0.33988(12) 0.92351(15) 0.46597(13) 0.0217(4) Uani 1.000000 .
C18 C 0.26239(12) 0.83081(15) 0.43506(14) 0.0241(4) Uani 1.000000 .
C7 C 0.31403(13) 0.52647(15) 0.58479(13) 0.0228(4) Uani 1.000000 .
C12 C 0.86930(13) 0.71519(16) 0.68649(15) 0.0270(4) Uani 1.000000 .
C16 C 0.40320(13) 0.95705(16) 0.37757(15) 0.0271(4) Uani 1.000000 .
C9 C 0.88638(12) 0.58953(17) 0.71752(15) 0.0273(4) Uani 1.000000 .
C17 C 0.30059(16) 1.02676(17) 0.51794(16) 0.0334(5) Uani 1.000000 .
B2 B 0.39015(13) 0.75164(16) 0.52470(14) 0.0176(4) Uani 1.000000 .
C19 C 0.22908(15) 0.82969(18) 0.32249(16) 0.0347(5) Uani 1.000000 .
B1 B 0.72702(14) 0.61835(17) 0.66876(15) 0.0201(4) Uani 1.000000 .
C20 C 0.17460(14) 0.8279(2) 0.50312(17) 0.0384(5) Uani 1.000000 .
C11 C 0.93954(15) 0.5727(2) 0.82056(18) 0.0462(6) Uani 1.000000 .
C13 C 0.94162(15) 0.7605(2) 0.61182(19) 0.0460(6) Uani 1.000000 .
C10 C 0.93315(15) 0.5189(2) 0.6356(2) 0.0468(6) Uani 1.000000 .
C14 C 0.86030(16) 0.7938(2) 0.7773(2) 0.0455(6) Uani 1.000000 .
H5 H 0.58101(12) 0.74824(14) 0.58790(12) 0.0204(4) Uiso 1.000000 R
H3 H 0.61754(12) 0.42980(14) 0.69308(12) 0.0212(4) Uiso 1.000000 R
H16a H 0.4574(6) 1.0047(9) 0.4035(2) 0.0407(6) Uiso 1.000000 GR
H16b H 0.4297(8) 0.88909(17) 0.3459(6) 0.0407(6) Uiso 1.000000 GR
H16c H 0.3634(3) 0.9990(9) 0.3262(5) 0.0407(6) Uiso 1.000000 GR
H17a H 0.2667(9) 1.00416(19) 0.5797(6) 0.0501(7) Uiso 1.000000 GR
H17b H 0.35506(19) 1.0774(6) 0.5373(10) 0.0501(7) Uiso 1.000000 GR
H17c H 0.2545(8) 1.0659(7) 0.4706(4) 0.0501(7) Uiso 1.000000 GR
H19a H 0.2860(2) 0.8182(12) 0.27988(17) 0.0520(7) Uiso 1.000000 GR
H19b H 0.1820(8) 0.7683(8) 0.3103(3) 0.0520(7) Uiso 1.000000 GR
H19c H 0.1978(10) 0.9019(5) 0.3046(3) 0.0520(7) Uiso 1.000000 GR
H20a H 0.1379(6) 0.7578(6) 0.4907(9) 0.0577(8) Uiso 1.000000 GR
H20b H 0.19724(15) 0.8314(13) 0.57545(18) 0.0577(8) Uiso 1.000000 GR
H20c H 0.1320(6) 0.8927(7) 0.4872(8) 0.0577(8) Uiso 1.000000 GR
H11a H 0.9020(6) 0.6082(12) 0.8746(2) 0.0693(9) Uiso 1.000000 GR
H11b H 0.9463(11) 0.4918(2) 0.8347(6) 0.0693(9) Uiso 1.000000 GR
H11c H 1.0048(5) 0.6073(12) 0.8192(5) 0.0693(9) Uiso 1.000000 GR
H13a H 0.9376(9) 0.7159(9) 0.5484(5) 0.0690(9) Uiso 1.000000 GR
H13b H 0.9260(8) 0.8395(5) 0.5960(10) 0.0690(9) Uiso 1.000000 GR
H13c H 1.0082(2) 0.7556(13) 0.6426(5) 0.0690(9) Uiso 1.000000 GR
H10a H 0.9288(11) 0.4389(2) 0.6538(7) 0.0702(9) Uiso 1.000000 GR
H10b H 0.8987(8) 0.5318(11) 0.5692(3) 0.0702(9) Uiso 1.000000 GR
H10c H 1.0022(4) 0.5404(10) 0.6308(9) 0.0702(9) Uiso 1.000000 GR
H14a H 0.8375(12) 0.8679(4) 0.7530(2) 0.0682(9) Uiso 1.000000 GR
H14b H 0.8131(9) 0.7626(7) 0.8247(7) 0.0682(9) Uiso 1.000000 GR
H14c H 0.9245(3) 0.8018(11) 0.8132(8) 0.0682(9) Uiso 1.000000 GR


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
O3 C15 1.473(2) . ?
O3 B2 1.352(2) . ?
O4 C18 1.460(2) . ?
O4 B2 1.357(2) . ?
O2 C12 1.460(2) . ?
O2 B1 1.356(2) . ?
O1 C9 1.464(2) . ?
O1 B1 1.357(2) . ?
N2 C8 1.144(2) . ?
C6 C1 1.398(2) . ?
C6 C5 1.397(2) . ?
C6 B2 1.567(2) . ?
C3 C2 1.392(2) . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C1 C2 1.403(2) . ?
C1 C7 1.441(2) . ?
C2 C8 1.440(2) . ?
C5 C4 1.395(2) . ?
C5 H5 0.9500 . ?
C4 B1 1.560(2) . ?
N1 C7 1.149(2) . ?
C15 C18 1.566(2) . ?
C15 C16 1.517(2) . ?
C15 C17 1.506(3) . ?
C18 C19 1.517(3) . ?
C18 C20 1.517(3) . ?
C12 C9 1.558(3) . ?
C12 C13 1.509(3) . ?
C12 C14 1.514(3) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C9 C11 1.513(3) . ?
C9 C10 1.515(3) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?

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
B2 O3 C15 106.99(13) . . ?
B2 O4 C18 106.79(13) . . ?
B1 O2 C12 106.58(14) . . ?
B1 O1 C9 106.82(14) . . ?
C5 C6 C1 117.31(15) . . ?
B2 C6 C1 121.90(14) . . ?
B2 C6 C5 120.71(15) . . ?
C4 C3 C2 120.41(15) . . ?
H3 C3 C2 119.79(10) . . ?
H3 C3 C4 119.79(9) . . ?
C2 C1 C6 120.84(14) . . ?
C7 C1 C6 121.18(15) . . ?
C7 C1 C2 117.88(15) . . ?
C1 C2 C3 120.08(15) . . ?
C8 C2 C3 120.37(15) . . ?
C8 C2 C1 119.52(15) . . ?
C4 C5 C6 123.09(15) . . ?
H5 C5 C6 118.45(10) . . ?
H5 C5 C4 118.45(10) . . ?
C5 C4 C3 118.26(15) . . ?
B1 C4 C3 120.75(15) . . ?
B1 C4 C5 121.00(15) . . ?
C2 C8 N2 178.04(18) . . ?
C18 C15 O3 102.13(13) . . ?
C16 C15 O3 106.57(13) . . ?
C16 C15 C18 112.77(15) . . ?
C17 C15 O3 108.11(14) . . ?
C17 C15 C18 115.91(15) . . ?
C17 C15 C16 110.49(16) . . ?
C15 C18 O4 102.72(13) . . ?
C19 C18 O4 107.63(15) . . ?
C19 C18 C15 115.35(15) . . ?
C20 C18 O4 105.75(15) . . ?
C20 C18 C15 113.94(16) . . ?
C20 C18 C19 110.48(16) . . ?
N1 C7 C1 176.48(19) . . ?
C9 C12 O2 102.71(13) . . ?
C13 C12 O2 108.24(16) . . ?
C13 C12 C9 114.33(17) . . ?
C14 C12 O2 106.06(15) . . ?
C14 C12 C9 113.68(18) . . ?
C14 C12 C13 111.00(18) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C12 C9 O1 102.17(13) . . ?
C11 C9 O1 108.23(15) . . ?
C11 C9 C12 114.66(17) . . ?
C10 C9 O1 106.31(16) . . ?
C10 C9 C12 114.10(18) . . ?
C10 C9 C11 110.53(18) . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
O4 B2 O3 114.83(15) . . ?
C6 B2 O3 123.43(15) . . ?
C6 B2 O4 121.73(15) . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
O1 B1 O2 114.54(16) . . ?
C4 B1 O2 122.66(16) . . ?
C4 B1 O1 122.80(16) . . ?
H20a C20 C18 109.5 . . ?
H20b C20 C18 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C18 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H11a C11 C9 109.5 . . ?
H11b C11 C9 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C9 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H10a C10 C9 109.5 . . ?
H10b C10 C9 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C9 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal soaked in perfluoro polyether oil and mounted on a MiTeGen sample holder directly into the pre-cooled cryostream'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ke060
_database_code_depnum_ccdc_archive 'CCDC 1989436'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
katharina.edkins@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H8 F12 N2, 0.5[C6H14]'
_chemical_formula_sum            'C27 H15 F12 N2'
_chemical_formula_weight         595.41
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.3200(12)
_cell_length_b                   8.4133(4)
_cell_length_c                   22.4036(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.7836(14)
_cell_angle_gamma                90
_cell_volume                     4935.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9122
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0745 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.9122. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_preparation       'Cut from a larger crystal'
_exptl_crystal_recrystallization_method 
'Crystallise from hexane/dichloromethane solution by slow cooling'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.201
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34315
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.794
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          
'Crystal contains solvent that could not be refined, a solvent mask has been used.'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4178
_reflns_number_total             5262
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEXII (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+8.4179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          
'Two CF3 groups show disorder, to model this appropriately, soft ISOR restraints and DFIX has been used. Without these constraints, the model did not yield physically appropriateness.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-F4 = C5-F5 = C5-F6 = C5-F4A = C5-F5A = C5-F6A
 1.328 with sigma of 0.02
 F4-F5 = F4-F6 = F5-F6
 2.125 with sigma of 0.02
 F4A-F5A = F4A-F6A = F5A-F6A
 2.125 with sigma of 0.02
 C5-F5 \\sim C5-F4 \\sim C5-F6 \\sim C5-F5A \\sim C5-F4A \\sim C5-F6A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F5)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(F3A)=Sof(C1A)=Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Fixed Sof: F5(0.5) F4(0.5) F6(0.5) F4A(0.5) F5A(0.5) F6A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C18(H18), C22(H22), C10(H10), C20(H20), C4(H4), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
F8 F 0.71056(5) 0.99623(13) 0.48920(5) 0.0402(3) Uani 1 1 d . . . . .
F9 F 0.63775(5) 0.99207(14) 0.52386(6) 0.0414(3) Uani 1 1 d . . . . .
F7 F 0.70570(5) 0.95668(13) 0.58254(5) 0.0346(3) Uani 1 1 d . . . . .
F12 F 0.66132(7) 0.57081(16) 0.34438(5) 0.0553(4) Uani 1 1 d . . . . .
C9 C 0.62898(6) 0.16859(19) 0.66113(7) 0.0173(3) Uani 1 1 d . . . . .
C23 C 0.68356(7) 0.9221(2) 0.52810(8) 0.0213(4) Uani 1 1 d . . . . .
C14 C 0.63109(6) 0.27122(19) 0.61254(7) 0.0170(3) Uani 1 1 d . . . . .
H14 H 0.603241 0.273073 0.582072 0.020 Uiso 1 1 calc R U . . .
N1 N 0.79440(6) 0.53760(19) 0.64739(7) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.59115(7) -0.0980(2) 0.67619(8) 0.0201(4) Uani 1 1 d . . . . .
H6 H 0.624703 -0.140417 0.682796 0.024 Uiso 1 1 calc R U . . .
F10 F 0.60937(7) 0.4067(3) 0.37456(6) 0.0750(6) Uani 1 1 d . . . . .
C12 C 0.71355(6) 0.3655(2) 0.65187(7) 0.0167(3) Uani 1 1 d . . . . .
C18 C 0.67978(6) 0.6437(2) 0.56517(7) 0.0167(3) Uani 1 1 d . . . . .
H18 H 0.685217 0.683592 0.604969 0.020 Uiso 1 1 calc R U . . .
F11 F 0.68740(8) 0.3469(2) 0.37757(6) 0.0737(6) Uani 1 1 d . . . . .
C11 C 0.71179(6) 0.2622(2) 0.70099(7) 0.0184(3) Uani 1 1 d . . . . .
C22 C 0.66414(6) 0.4249(2) 0.49677(7) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.658399 0.314795 0.489595 0.022 Uiso 1 1 calc R U . . .
C17 C 0.67247(6) 0.4813(2) 0.55532(7) 0.0163(3) Uani 1 1 d . . . . .
C16 C 0.75843(7) 0.4616(2) 0.64834(7) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.58419(6) 0.0632(2) 0.66476(7) 0.0183(4) Uani 1 1 d . . . . .
C21 C 0.66421(7) 0.5296(2) 0.44874(7) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.66986(7) 0.1649(2) 0.70585(8) 0.0195(4) Uani 1 1 d . . . . .
H10 H 0.668997 0.096260 0.739404 0.023 Uiso 1 1 calc R U . . .
N2 N 0.78845(7) 0.2584(2) 0.78255(8) 0.0366(4) Uani 1 1 d . . . . .
C20 C 0.67177(6) 0.6915(2) 0.45802(7) 0.0181(3) Uani 1 1 d . . . . .
H20 H 0.671913 0.762539 0.425089 0.022 Uiso 1 1 calc R U . . .
C24 C 0.65576(8) 0.4644(2) 0.38613(8) 0.0270(4) Uani 1 1 d . . . . .
C19 C 0.67913(6) 0.7470(2) 0.51689(7) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.75441(7) 0.2593(2) 0.74690(8) 0.0246(4) Uani 1 1 d . . . . .
C13 C 0.67247(6) 0.37078(19) 0.60712(7) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.49994(7) -0.1371(2) 0.66965(9) 0.0281(4) Uani 1 1 d . . . . .
H4 H 0.471311 -0.205327 0.670997 0.034 Uiso 1 1 calc R U . . .
C2 C 0.49323(7) 0.0241(2) 0.65931(9) 0.0295(4) Uani 1 1 d . . . . .
C3 C 0.54920(7) -0.1974(2) 0.67800(8) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.53485(7) 0.1241(2) 0.65618(9) 0.0253(4) Uani 1 1 d . . . . .
H8 H 0.529631 0.234078 0.648186 0.030 Uiso 1 1 calc R U . . .
C5 C 0.55790(8) -0.3711(2) 0.68919(11) 0.0370(5) Uani 1 1 d D . . . .
F5 F 0.5624(3) -0.4024(8) 0.7471(2) 0.081(3) Uani 0.5 1 d D U P A 1
F4 F 0.5204(3) -0.4616(9) 0.6676(4) 0.112(4) Uani 0.5 1 d D U P A 1
F6 F 0.5873(5) -0.4249(12) 0.6541(6) 0.171(6) Uani 0.5 1 d D U P A 1
F4A F 0.51614(17) -0.4533(7) 0.6806(4) 0.073(2) Uani 0.5 1 d D U P A 2
F5A F 0.5783(3) -0.4063(8) 0.7411(3) 0.125(4) Uani 0.5 1 d D U P A 2
F6A F 0.5984(3) -0.4276(10) 0.6669(6) 0.107(3) Uani 0.5 1 d D U P A 2
C1 C 0.4389(3) 0.0905(12) 0.6477(5) 0.033(2) Uani 0.661(8) 1 d . . P B 1
F1 F 0.41108(11) 0.0074(6) 0.60623(19) 0.0749(14) Uani 0.661(8) 1 d . . P B 1
F2 F 0.41594(19) 0.0785(11) 0.69536(16) 0.109(3) Uani 0.661(8) 1 d . . P B 1
F3 F 0.43786(14) 0.2358(5) 0.6298(3) 0.092(2) Uani 0.661(8) 1 d . . P B 1
F3A F 0.4384(2) 0.2203(11) 0.6933(6) 0.098(4) Uani 0.339(8) 1 d . . P B 2
C1A C 0.4437(9) 0.089(3) 0.6599(14) 0.074(8) Uani 0.339(8) 1 d . . P B 2
F1A F 0.4268(4) 0.142(2) 0.6054(4) 0.114(7) Uani 0.339(8) 1 d . . P B 2
F2A F 0.4079(4) 0.0004(14) 0.6767(8) 0.125(7) Uani 0.339(8) 1 d . . P B 2


_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
F8 C23 1.333(2) . ?
F9 C23 1.336(2) . ?
F7 C23 1.330(2) . ?
F12 C24 1.313(2) . ?
C9 C14 1.395(2) . ?
C9 C7 1.484(2) . ?
C9 C10 1.395(2) . ?
C23 C19 1.497(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(2) . ?
N1 C16 1.144(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(2) . ?
C6 C3 1.389(2) . ?
F10 C24 1.315(3) . ?
C12 C11 1.407(2) . ?
C12 C16 1.440(2) . ?
C12 C13 1.399(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(2) . ?
C18 C19 1.386(2) . ?
F11 C24 1.319(2) . ?
C11 C10 1.387(2) . ?
C11 C15 1.444(2) . ?
C22 H22 0.9500 . ?
C22 C17 1.391(2) . ?
C22 C21 1.391(2) . ?
C17 C13 1.487(2) . ?
C7 C8 1.391(2) . ?
C21 C20 1.389(2) . ?
C21 C24 1.502(2) . ?
C10 H10 0.9500 . ?
N2 C15 1.138(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C2 1.384(3) . ?
C4 C3 1.387(3) . ?
C2 C8 1.389(3) . ?
C2 C1 1.534(7) . ?
C2 C1A 1.41(2) . ?
C3 C5 1.496(3) . ?
C8 H8 0.9500 . ?
C5 F5 1.318(5) . ?
C5 F4 1.301(6) . ?
C5 F6 1.243(8) . ?
C5 F4A 1.297(5) . ?
C5 F5A 1.266(7) . ?
C5 F6A 1.311(7) . ?
C1 F1 1.323(11) . ?
C1 F2 1.282(10) . ?
C1 F3 1.286(11) . ?
F3A C1A 1.35(3) . ?
C1A F1A 1.33(3) . ?
C1A F2A 1.29(3) . ?

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
C14 C9 C7 120.46(15) . . ?
C14 C9 C10 119.07(15) . . ?
C10 C9 C7 120.46(15) . . ?
F8 C23 F9 106.51(15) . . ?
F8 C23 C19 112.83(15) . . ?
F9 C23 C19 111.52(15) . . ?
F7 C23 F8 106.51(15) . . ?
F7 C23 F9 106.14(14) . . ?
F7 C23 C19 112.86(14) . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.32(15) . . ?
C13 C14 H14 118.8 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C3 120.18(16) . . ?
C3 C6 H6 119.9 . . ?
C11 C12 C16 118.80(15) . . ?
C13 C12 C11 119.74(15) . . ?
C13 C12 C16 121.45(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.01(15) . . ?
C12 C11 C15 118.89(15) . . ?
C10 C11 C12 121.01(15) . . ?
C10 C11 C15 120.10(15) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C17 120.09(16) . . ?
C18 C17 C13 120.00(15) . . ?
C22 C17 C18 119.30(15) . . ?
C22 C17 C13 120.69(15) . . ?
N1 C16 C12 177.90(18) . . ?
C6 C7 C9 120.19(15) . . ?
C6 C7 C8 119.29(16) . . ?
C8 C7 C9 120.52(16) . . ?
C22 C21 C24 118.68(16) . . ?
C20 C21 C22 121.09(16) . . ?
C20 C21 C24 120.23(15) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.52(15) . . ?
C11 C10 H10 120.2 . . ?
C21 C20 H20 120.8 . . ?
C21 C20 C19 118.32(15) . . ?
C19 C20 H20 120.8 . . ?
F12 C24 F10 106.20(17) . . ?
F12 C24 F11 106.87(18) . . ?
F12 C24 C21 113.56(16) . . ?
F10 C24 F11 106.35(19) . . ?
F10 C24 C21 111.47(16) . . ?
F11 C24 C21 111.92(16) . . ?
C18 C19 C23 119.43(15) . . ?
C18 C19 C20 121.17(16) . . ?
C20 C19 C23 119.31(15) . . ?
N2 C15 C11 179.0(2) . . ?
C14 C13 C12 118.32(15) . . ?
C14 C13 C17 120.46(14) . . ?
C12 C13 C17 121.22(15) . . ?
C2 C4 H4 120.6 . . ?
C2 C4 C3 118.86(17) . . ?
C3 C4 H4 120.6 . . ?
C4 C2 C8 120.93(18) . . ?
C4 C2 C1 119.1(4) . . ?
C4 C2 C1A 118.7(11) . . ?
C8 C2 C1 119.9(4) . . ?
C8 C2 C1A 119.9(11) . . ?
C6 C3 C5 118.96(17) . . ?
C4 C3 C6 120.72(17) . . ?
C4 C3 C5 120.32(17) . . ?
C7 C8 H8 120.0 . . ?
C2 C8 C7 120.00(17) . . ?
C2 C8 H8 120.0 . . ?
F5 C5 C3 110.9(3) . . ?
F4 C5 C3 114.3(4) . . ?
F4 C5 F5 103.8(5) . . ?
F6 C5 C3 110.1(6) . . ?
F6 C5 F5 123.4(8) . . ?
F6 C5 F4 92.8(7) . . ?
F4A C5 C3 112.5(3) . . ?
F4A C5 F6A 117.4(5) . . ?
F5A C5 C3 115.2(3) . . ?
F5A C5 F4A 106.6(5) . . ?
F5A C5 F6A 88.8(6) . . ?
F6A C5 C3 114.0(4) . . ?
F1 C1 C2 111.5(6) . . ?
F2 C1 C2 109.8(8) . . ?
F2 C1 F1 105.7(7) . . ?
F2 C1 F3 109.8(7) . . ?
F3 C1 C2 112.9(6) . . ?
F3 C1 F1 106.9(9) . . ?
F3A C1A C2 118.0(19) . . ?
F1A C1A C2 110(2) . . ?
F1A C1A F3A 101.0(18) . . ?
F2A C1A C2 118.8(19) . . ?
F2A C1A F3A 101(2) . . ?
F2A C1A F1A 106(2) . . ?

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
F8 C23 C19 C18 143.69(16) . . . . ?
F8 C23 C19 C20 -39.6(2) . . . . ?
F9 C23 C19 C18 -96.48(19) . . . . ?
F9 C23 C19 C20 80.2(2) . . . . ?
F7 C23 C19 C18 22.9(2) . . . . ?
F7 C23 C19 C20 -160.40(15) . . . . ?
C9 C14 C13 C12 0.8(2) . . . . ?
C9 C14 C13 C17 -178.41(15) . . . . ?
C9 C7 C8 C2 179.58(17) . . . . ?
C14 C9 C7 C6 129.96(18) . . . . ?
C14 C9 C7 C8 -49.4(2) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
C6 C7 C8 C2 0.2(3) . . . . ?
C6 C3 C5 F5 88.9(4) . . . . ?
C6 C3 C5 F4 -154.3(5) . . . . ?
C6 C3 C5 F6 -51.4(8) . . . . ?
C6 C3 C5 F4A -170.0(4) . . . . ?
C6 C3 C5 F5A 67.5(6) . . . . ?
C6 C3 C5 F6A -33.1(7) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C18 C17 C13 C14 124.30(18) . . . . ?
C18 C17 C13 C12 -54.9(2) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C11 C12 C13 C17 178.52(15) . . . . ?
C22 C17 C13 C14 -54.3(2) . . . . ?
C22 C17 C13 C12 126.47(18) . . . . ?
C22 C21 C20 C19 -0.2(3) . . . . ?
C22 C21 C24 F12 -173.97(17) . . . . ?
C22 C21 C24 F10 66.1(2) . . . . ?
C22 C21 C24 F11 -52.9(2) . . . . ?
C17 C18 C19 C23 175.96(16) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C17 C22 C21 C20 -0.9(3) . . . . ?
C17 C22 C21 C24 179.22(16) . . . . ?
C16 C12 C11 C10 -178.72(16) . . . . ?
C16 C12 C11 C15 1.7(2) . . . . ?
C16 C12 C13 C14 178.03(15) . . . . ?
C16 C12 C13 C17 -2.7(2) . . . . ?
C7 C9 C14 C13 -179.43(15) . . . . ?
C7 C9 C10 C11 178.75(16) . . . . ?
C7 C6 C3 C4 -1.3(3) . . . . ?
C7 C6 C3 C5 178.78(18) . . . . ?
C21 C22 C17 C18 1.3(2) . . . . ?
C21 C22 C17 C13 179.96(15) . . . . ?
C21 C20 C19 C23 -175.59(16) . . . . ?
C21 C20 C19 C18 1.1(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C10 C9 C7 C6 -49.2(2) . . . . ?
C10 C9 C7 C8 131.47(18) . . . . ?
C20 C21 C24 F12 6.2(3) . . . . ?
C20 C21 C24 F10 -113.7(2) . . . . ?
C20 C21 C24 F11 127.3(2) . . . . ?
C24 C21 C20 C19 179.59(16) . . . . ?
C19 C18 C17 C22 -0.5(2) . . . . ?
C19 C18 C17 C13 -179.17(15) . . . . ?
C15 C11 C10 C9 -179.87(16) . . . . ?
C13 C12 C11 C10 0.1(3) . . . . ?
C13 C12 C11 C15 -179.56(16) . . . . ?
C4 C2 C8 C7 -1.4(3) . . . . ?
C4 C2 C1 F1 -49.6(9) . . . . ?
C4 C2 C1 F2 67.2(9) . . . . ?
C4 C2 C1 F3 -170.0(6) . . . . ?
C4 C2 C1A F3A 130.5(17) . . . . ?
C4 C2 C1A F1A -114.3(17) . . . . ?
C4 C2 C1A F2A 8(3) . . . . ?
C4 C3 C5 F5 -91.1(4) . . . . ?
C4 C3 C5 F4 25.8(5) . . . . ?
C4 C3 C5 F6 128.7(8) . . . . ?
C4 C3 C5 F4A 10.0(5) . . . . ?
C4 C3 C5 F5A -112.4(5) . . . . ?
C4 C3 C5 F6A 146.9(7) . . . . ?
C2 C4 C3 C6 0.2(3) . . . . ?
C2 C4 C3 C5 -179.91(19) . . . . ?
C3 C6 C7 C9 -178.27(16) . . . . ?
C3 C6 C7 C8 1.1(3) . . . . ?
C3 C4 C2 C8 1.2(3) . . . . ?
C3 C4 C2 C1 177.7(5) . . . . ?
C3 C4 C2 C1A -170.5(15) . . . . ?
C8 C2 C1 F1 127.0(6) . . . . ?
C8 C2 C1 F2 -116.2(8) . . . . ?
C8 C2 C1 F3 6.6(10) . . . . ?
C8 C2 C1A F3A -41(3) . . . . ?
C8 C2 C1A F1A 74(2) . . . . ?
C8 C2 C1A F2A -164(2) . . . . ?
C1 C2 C8 C7 -177.9(5) . . . . ?
C1A C2 C8 C7 170.2(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.847 0.000 166.8 47.9 '1 C6H14'
2 0.000 -0.646 0.500 166.8 47.9 '1 C6H14'
3 0.500 -0.938 0.000 166.8 47.9 '1 C6H14'
4 0.500 -0.375 0.500 166.8 47.9 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 
'Crystal soaked in perfluoro polyether oil and mounted on a MiTeGen sample holder directly into the pre-cooled cryostream'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT215_ke060               
;
PROBLEM: Disordered F4A       has ADP max/min Ratio .....        5.1 Note  
RESPONSE: These atoms are part of a disordered CF3 group. The disorder is 
modelled over two positions, but more positions are possible.
;
_vrf_PLAT213_ke060               
;
PROBLEM: Atom F2              has ADP max/min Ratio .....        4.6 prolat
RESPONSE: These atoms are part of a disordered CF3 group. The disorder is 
modelled over two positions, but more positions are possible.
;
####################################################################### 
# 
# 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_ke067
_database_code_depnum_ccdc_archive 'CCDC 1989435'
loop_
_audit_author_name
_audit_author_address
'Katharina Edkins'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
katharina.edkins@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H35 F48 N8.6 O0.5 Zn, 6(C5 H5 N)'
_chemical_formula_sum            'C129 H65 F48 N14.60 O0.50 Zn'
_chemical_formula_weight         2804.72
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8387(6)
_cell_length_b                   15.9659(11)
_cell_length_c                   19.7070(13)
_cell_angle_alpha                104.0668(18)
_cell_angle_beta                 102.2170(17)
_cell_angle_gamma                94.6532(19)
_cell_volume                     2906.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.7980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1291 before and 0.0814 after correction. The Ratio of minimum to maximum transmission is 0.8236. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1407
_exptl_crystal_preparation       'cut from a larger crystal'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.185
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7658
_reflns_number_total             11412
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEXII (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         11412
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+6.4935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          
'Solvent in the PC unit is highly disordered. In order to make chemical sense, the molecules of pyridine are highly restrained. Some of the CF3 groups show rotational disorder and have been modelled over 2 positions. Additional positions are possible.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{N3, O2}
3. Restrained distances
 F13A-C74A
 1.328 with sigma of 0.02
 C74-F80
 1.328 with sigma of 0.02
 F80A-C74A
 1.328 with sigma of 0.02
 C74-F12
 1.328 with sigma of 0.02
 F12A-C74A
 1.328 with sigma of 0.02
 C74-F13
 1.328 with sigma of 0.02
 F1-C62
 1.328 with sigma of 0.02
 F1A-C62
 1.328 with sigma of 0.02
 F0AB-C62
 1.328 with sigma of 0.02
 F1AA-C62
 1.328 with sigma of 0.02
 F0AA-C62
 1.328 with sigma of 0.02
 F1AB-C62
 1.328 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C74 \\sim C74A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F3AB \\sim F6 \\sim F6A \\sim F2AA \\sim F2AB \\sim F3AA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C18) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(N0AA)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.002
Uanis(C2AA) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2AA) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.002
Uanis(C5A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4AB) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.002
Uanis(C74A) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C8AA)
\\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.002
Uanis(N3) = Uanis(O2)
5. Others
 Fixed Sof: F12(0.5) C74(0.5) F80(0.5) Zn1(0.5) F13(0.5) N0AA(0.7) C3(0.7)
 H3(0.7) C0AA(0.7) H0AA(0.7) C16(0.7) H16(0.7) C18(0.7) H18(0.7) C1AA(0.7)
 H1AA(0.7) C4(0.7) H4(0.7) C2AA(0.7) H2AA(0.7) C8(0.7) H8(0.7) N2AA(0.7)
 C6(0.7) H6(0.7) C7(0.7) H7(0.7) N1(0.3) C8AA(0.3) H8AA(0.3) C6AA(0.3)
 H6AA(0.3) C9AA(0.3) H9AA(0.3) C5AA(0.3) H5AA(0.3) C7AA(0.3) H7AA(0.3) F1(0.5)
 F1AA(0.5) F0AA(0.5) F0AB(0.5) F1AB(0.5) F1A(0.5) F12A(0.5) C74A(0.5) F80A(0.5)
 F13A(0.5) N3(0.3) C9(0.3) H9(0.3) C3AA(0.3) H3AA(0.3) C4AB(0.3) H4AB(0.3)
 C2(0.3) H2(0.3) C5A(0.3) H5A(0.3) F3AA(0.5) F2AA(0.5) F6(0.5) F3AB(0.5)
 F2AB(0.5) F6A(0.5) C1BA(0.3) H1BA(0.3) C0BA(0.3) H0BA(0.3) C14(0.3) H14(0.3)
 C2BA(0.3) H2BA(0.3) N2(0.3) H2c(0.3) C5(0.3) O2(0.25) H2a(0.25) H2b(0.25)
 H5(0.3)
6.a Rotating group:
 O2(H2a,H2b)
6.b Ternary CH refined with riding coordinates:
 C3AA(H3AA), C4AB(H4AB)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C28(H28), C30(H30), C39(H39), C40(H40), C44(H44),
 C46(H46), C49(H49), C53(H53), C55(H55), C57(H57), C58(H58), C59(H59), C64(H64),
  C65(H65), C72(H72), C75(H75), C76(H76), C84(H84), C87(H87), C3(H3),
 C0AA(H0AA), C16(H16), C18(H18), C1AA(H1AA), C4(H4), C2AA(H2AA), C8(H8), C6(H6),
  C7(H7), C8AA(H8AA), C6AA(H6AA), C9AA(H9AA), C5AA(H5AA), C7AA(H7AA), C9(H9),
 C2(H2), C5A(H5A), C1BA(H1BA), C0BA(H0BA), C14(H14), C2BA(H2BA), C5(H5)
6.d Fitted hexagon refined as free rotating group:
 C4(C2AA,C8,N2AA,C6,C7), N3(C9,C3AA,C4AB,C2,C5A), C1BA(C0BA,C14,C2BA,N2,C5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
F2 F -0.1669(3) 0.66915(16) 0.68243(14) 0.0557(8) Uani 1 1 d . . . . .
F3 F -0.1284(2) 0.56342(17) 1.06525(12) 0.0419(6) Uani 1 1 d . . . . .
F4 F -0.0285(3) 0.62020(16) 0.61787(18) 0.0563(8) Uani 1 1 d . . . . .
F5 F -0.2343(3) 0.63662(16) 0.56814(14) 0.0477(7) Uani 1 1 d . . . . .
N6 N 0.0222(3) 0.90505(18) 0.83026(14) 0.0191(6) Uani 1 1 d . . . . .
F7 F -0.0263(3) 0.65895(18) 1.16241(14) 0.0531(7) Uani 1 1 d . . . . .
N8 N -0.1282(3) 1.16775(18) 0.94515(14) 0.0200(6) Uani 1 1 d . . . . .
N9 N 0.0566(3) 0.88908(19) 0.95190(15) 0.0226(7) Uani 1 1 d . . . . .
C10 C -0.0858(3) 1.0213(2) 0.78489(17) 0.0163(7) Uani 1 1 d . . . . .
C11 C -0.1276(3) 1.0991(2) 0.82008(17) 0.0172(7) Uani 1 1 d . . . . .
F12 F 0.1303(12) 0.3328(10) 0.6965(8) 0.051(3) Uani 0.5 1 d D . P A 1
C13 C -0.1057(3) 0.9988(2) 0.70983(17) 0.0157(7) Uani 1 1 d . . . . .
F14 F -0.0033(3) 0.5248(2) 1.15126(17) 0.0648(9) Uani 1 1 d . . . . .
C15 C 0.2214(4) 0.6487(2) 1.00142(18) 0.0211(7) Uani 1 1 d . . . . .
F16 F 0.4276(4) 0.5677(2) 0.53763(16) 0.0763(11) Uani 1 1 d . . . . .
C17 C -0.0733(3) 0.7638(2) 0.62368(18) 0.0198(7) Uani 1 1 d . . . . .
C19 C -0.1698(3) 1.0559(2) 0.67360(17) 0.0178(7) Uani 1 1 d . . . . .
H19 H -0.185506 1.041747 0.623672 0.021 Uiso 1 1 calc R U . . .
F20 F -0.6297(4) 1.2021(2) 0.4618(2) 0.1008(16) Uani 1 1 d . . . . .
C21 C -0.2116(3) 1.1336(2) 0.70903(17) 0.0172(7) Uani 1 1 d . . . . .
C22 C 0.1488(4) 0.7594(2) 0.93294(18) 0.0202(7) Uani 1 1 d . . . . .
C23 C 0.0089(4) 0.9293(2) 0.61410(18) 0.0220(8) Uani 1 1 d . . . . .
H23 H 0.036270 0.984768 0.610322 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2081(4) 0.6570(2) 0.80909(18) 0.0219(8) Uani 1 1 d . . . . .
C25 C -0.1260(4) 0.6732(2) 0.62342(19) 0.0275(8) Uani 1 1 d . . . . .
F26 F -0.5650(4) 1.0811(2) 0.46546(18) 0.0966(15) Uani 1 1 d . . . . .
C27 C 0.1229(4) 0.7838(2) 0.86800(18) 0.0200(7) Uani 1 1 d . . . . .
C28 C 0.0024(4) 0.7740(2) 0.57374(18) 0.0237(8) Uani 1 1 d . . . . .
H28 H 0.025796 0.725589 0.543743 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1163(4) 0.5987(2) 1.08705(18) 0.0233(8) Uani 1 1 d . . . . .
C30 C -0.1061(3) 0.8356(2) 0.66944(17) 0.0177(7) Uani 1 1 d . . . . .
H30 H -0.155416 0.827854 0.703353 0.021 Uiso 1 1 calc R U . . .
C31 C -0.2865(4) 1.1877(2) 0.66557(17) 0.0180(7) Uani 1 1 d . . . . .
F32 F 0.1771(4) 0.8030(2) 0.4878(2) 0.0862(12) Uani 1 1 d . . . . .
C33 C -0.4690(4) 1.1980(2) 0.56631(18) 0.0209(7) Uani 1 1 d . . . . .
C34 C -0.0096(4) 0.5861(3) 1.11592(19) 0.0307(9) Uani 1 1 d . . . . .
C35 C 0.2041(4) 0.6821(2) 0.93663(18) 0.0202(7) Uani 1 1 d . . . . .
C36 C 0.0633(4) 0.8648(2) 0.88161(17) 0.0187(7) Uani 1 1 d . . . . .
F37 F 0.2993(5) 0.6667(3) 0.5542(2) 0.1172(19) Uani 1 1 d . . . . .
C38 C -0.0981(4) 1.1027(2) 0.89614(17) 0.0194(7) Uani 1 1 d . . . . .
C39 C 0.2335(4) 0.6328(2) 0.87402(18) 0.0223(8) Uani 1 1 d . . . . .
H39 H 0.271612 0.581624 0.875317 0.027 Uiso 1 1 calc R U . . .
C40 C -0.4304(4) 1.2871(2) 0.58297(18) 0.0229(8) Uani 1 1 d . . . . .
H40 H -0.478169 1.320117 0.555413 0.027 Uiso 1 1 calc R U . . .
C41 C -0.3193(4) 1.3265(2) 0.64151(19) 0.0245(8) Uani 1 1 d . . . . .
F42 F 0.0293(4) 0.8784(3) 0.45463(18) 0.0923(13) Uani 1 1 d . . . . .
C43 C -0.0657(3) 0.9194(2) 0.66504(16) 0.0173(7) Uani 1 1 d . . . . .
C44 C -0.3972(4) 1.1483(2) 0.60657(17) 0.0189(7) Uani 1 1 d . . . . .
H44 H -0.423189 1.088259 0.594040 0.023 Uiso 1 1 calc R U . . .
C45 C 0.1176(5) 0.8687(3) 0.5130(2) 0.0376(10) Uani 1 1 d . . . . .
C46 C -0.2476(4) 1.2774(2) 0.68266(18) 0.0214(7) Uani 1 1 d . . . . .
H46 H -0.173271 1.304611 0.721785 0.026 Uiso 1 1 calc R U . . .
F47 F 0.5001(5) 0.6793(3) 0.6232(2) 0.1052(14) Uani 1 1 d . . . . .
C48 C 0.1092(4) 0.8287(2) 0.98529(17) 0.0196(7) Uani 1 1 d . . . . .
C49 C -0.1883(3) 1.1559(2) 0.78337(17) 0.0180(7) Uani 1 1 d . . . . .
H49 H -0.212681 1.207734 0.808104 0.022 Uiso 1 1 calc R U . . .
F50 F 0.2078(5) 0.9388(3) 0.5333(2) 0.1178(19) Uani 1 1 d . . . . .
C51 C -0.5891(4) 1.1540(3) 0.5042(2) 0.0334(9) Uani 1 1 d . . . . .
C52 C 0.3573(5) 0.5898(3) 1.0908(2) 0.0399(11) Uani 1 1 d . . . . .
C53 C 0.1518(4) 0.7334(2) 0.80596(18) 0.0212(7) Uani 1 1 d . . . . .
H53 H 0.133913 0.750379 0.763361 0.025 Uiso 1 1 calc R U . . .
C54 C 0.3192(5) 0.5813(3) 0.6349(2) 0.0379(10) Uani 1 1 d . . . . .
C55 C 0.2940(4) 0.6343(3) 0.6963(2) 0.0317(9) Uani 1 1 d . . . . .
H55 H 0.315896 0.694495 0.706196 0.038 Uiso 1 1 calc R U . . .
C56 C -0.0295(4) 0.9806(2) 0.84199(17) 0.0180(7) Uani 1 1 d . . . . .
C57 C 0.1058(4) 0.6351(2) 1.02904(18) 0.0218(7) Uani 1 1 d . . . . .
H57 H 0.020321 0.650293 1.008642 0.026 Uiso 1 1 calc R U . . .
C58 C 0.3473(4) 0.6255(3) 1.0323(2) 0.0334(9) Uani 1 1 d . . . . .
H58 H 0.425578 0.633686 1.014015 0.040 Uiso 1 1 calc R U . . .
C59 C 0.2427(4) 0.5758(3) 1.1182(2) 0.0350(10) Uani 1 1 d . . . . .
H59 H 0.249872 0.551358 1.156892 0.042 Uiso 1 1 calc R U . . .
C60 C 0.0426(4) 0.8568(2) 0.56897(18) 0.0241(8) Uani 1 1 d . . . . .
F61 F -0.7015(3) 1.1319(3) 0.5255(2) 0.1001(14) Uani 1 1 d . . . . .
C62 C -0.2746(5) 1.4230(3) 0.6587(2) 0.0441(12) Uani 1 1 d D . . . .
C63 C 0.2366(4) 0.5992(3) 0.74358(19) 0.0272(8) Uani 1 1 d . . . . .
C64 C 0.2044(4) 0.5094(3) 0.7279(2) 0.0322(9) Uani 1 1 d . . . . .
H64 H 0.166972 0.484625 0.759254 0.039 Uiso 1 1 calc R U . . .
C65 C 0.2856(5) 0.4921(3) 0.6188(2) 0.0435(12) Uani 1 1 d . . . . .
H65 H 0.301387 0.456240 0.577218 0.052 Uiso 1 1 calc R U . . .
C67 C 0.3811(6) 0.6212(4) 0.5858(3) 0.0572(14) Uani 1 1 d . . . . .
C70 C 0.2278(5) 0.4566(3) 0.6657(2) 0.0399(11) Uani 1 1 d . . . . .
N71 N -0.1830(5) 0.6642(4) 0.9204(3) 0.0727(15) Uani 1 1 d . . . . .
C72 C -0.2098(5) 0.6595(4) 0.8508(3) 0.0581(14) Uani 1 1 d . . . . .
H72 H -0.145568 0.637828 0.824930 0.070 Uiso 1 1 calc R U . . .
C74 C 0.2068(15) 0.3560(10) 0.6544(7) 0.043(4) Uani 0.5 1 d D U P A 1
C75 C -0.3255(6) 0.6846(5) 0.8156(3) 0.0693(17) Uani 1 1 d . . . . .
H75 H -0.341354 0.679053 0.766394 0.083 Uiso 1 1 calc R U . . .
C76 C -0.2759(7) 0.6952(5) 0.9550(3) 0.084(2) Uani 1 1 d . . . . .
H76 H -0.260106 0.697852 1.003716 0.101 Uiso 1 1 calc R U . . .
F80 F 0.154(2) 0.3189(8) 0.5855(5) 0.123(7) Uani 0.5 1 d D . P A 1
C84 C -0.4191(6) 0.7181(5) 0.8530(4) 0.079(2) Uani 1 1 d . . . . .
H84 H -0.499015 0.736883 0.830240 0.095 Uiso 1 1 calc R U . . .
C87 C -0.3926(7) 0.7234(5) 0.9245(4) 0.086(2) Uani 1 1 d . . . . .
H87 H -0.454039 0.746105 0.951811 0.103 Uiso 1 1 calc R U . . .
Zn1 Zn 0.04810(8) 1.01420(5) 1.00474(4) 0.0201(2) Uani 0.5 1 d . . P . .
N1AA N -0.0398(3) 1.03081(19) 0.90654(14) 0.0222(7) Uani 1 1 d . . . . .
F13 F 0.3225(11) 0.3222(7) 0.6721(7) 0.099(4) Uani 0.5 1 d D . P A 1
N0AA N 0.6698(10) 1.0880(6) 1.2390(6) 0.081(3) Uani 0.7 1 d . U P B 5
C3 C 0.4593(12) 1.1003(9) 1.2803(7) 0.081(3) Uani 0.7 1 d . U P B 5
H3 H 0.413860 1.104143 1.317549 0.097 Uiso 0.7 1 calc R U P B 5
C0AA C 0.6007(11) 1.1002(8) 1.2932(6) 0.089(3) Uani 0.7 1 d . U P B 5
H0AA H 0.651907 1.108756 1.340355 0.107 Uiso 0.7 1 calc R U P B 5
C16 C 0.5868(12) 1.0781(8) 1.1723(7) 0.101(3) Uani 0.7 1 d . U P B 5
H16 H 0.629276 1.066692 1.133779 0.121 Uiso 0.7 1 calc R U P B 5
C18 C 0.3866(11) 1.0949(7) 1.2139(7) 0.098(3) Uani 0.7 1 d . U P B 5
H18 H 0.291014 1.098965 1.205723 0.117 Uiso 0.7 1 calc R U P B 5
C1AA C 0.4503(12) 1.0834(8) 1.1575(7) 0.104(4) Uani 0.7 1 d . U P B 5
H1AA H 0.400189 1.079458 1.110897 0.124 Uiso 0.7 1 calc R U P B 5
C4 C 0.2406(5) 1.1823(5) 0.8426(4) 0.095(4) Uani 0.7 1 d G U P C 7
H4 H 0.174154 1.193550 0.869717 0.114 Uiso 0.7 1 calc R U P C 7
C2AA C 0.2023(5) 1.1697(5) 0.7684(4) 0.082(3) Uani 0.7 1 d G U P C 7
H2AA H 0.110276 1.172570 0.745880 0.098 Uiso 0.7 1 calc R U P C 7
C8 C 0.3015(7) 1.1529(5) 0.7279(3) 0.103(3) Uani 0.7 1 d G U P C 7
H8 H 0.275926 1.144509 0.678223 0.123 Uiso 0.7 1 calc R U P C 7
N2AA N 0.4391(7) 1.1487(6) 0.7615(4) 0.138(4) Uani 0.7 1 d G U P C 7
C6 C 0.4773(5) 1.1612(5) 0.8357(4) 0.084(3) Uani 0.7 1 d G U P C 7
H6 H 0.569333 1.158408 0.858241 0.101 Uiso 0.7 1 calc R U P C 7
C7 C 0.3781(6) 1.1781(5) 0.8763(3) 0.074(3) Uani 0.7 1 d G U P C 7
H7 H 0.403685 1.186469 0.925899 0.089 Uiso 0.7 1 calc R U P C 7
N1 N 0.3202(14) 0.9855(9) 0.7310(8) 0.052(3) Uani 0.3 1 d . U P D 4
C8AA C 0.523(2) 0.9498(14) 0.7015(10) 0.053(5) Uani 0.3 1 d . U P D 4
H8AA H 0.607098 0.965431 0.690149 0.064 Uiso 0.3 1 calc R U P D 4
C6AA C 0.3644(14) 0.8401(9) 0.7218(8) 0.034(3) Uani 0.3 1 d . U P D 4
H6AA H 0.341694 0.785062 0.727755 0.041 Uiso 0.3 1 calc R U P D 4
C9AA C 0.4430(18) 1.0049(11) 0.7127(9) 0.049(4) Uani 0.3 1 d . U P D 4
H9AA H 0.467003 1.060627 0.708577 0.059 Uiso 0.3 1 calc R U P D 4
C5AA C 0.273(3) 0.9019(14) 0.7289(12) 0.058(6) Uani 0.3 1 d . U P D 4
H5AA H 0.181913 0.886606 0.732179 0.069 Uiso 0.3 1 calc R U P D 4
C7AA C 0.490(3) 0.8629(14) 0.7057(12) 0.052(5) Uani 0.3 1 d . U P D 4
H7AA H 0.551022 0.822250 0.697720 0.063 Uiso 0.3 1 calc R U P D 4
F1 F -0.1902(12) 1.4550(6) 0.7186(4) 0.053(3) Uani 0.5 1 d D . P E 1
F1AA F -0.3726(13) 1.4676(7) 0.6484(12) 0.135(7) Uani 0.5 1 d D . P E 1
F0AA F -0.1902(15) 1.4381(5) 0.6123(4) 0.089(3) Uani 0.5 1 d D . P E 1
F0AB F -0.1466(12) 1.4498(8) 0.6873(11) 0.131(7) Uani 0.5 1 d D . P E 2
F1AB F -0.3319(15) 1.4593(6) 0.6138(4) 0.071(5) Uani 0.5 1 d D . P E 2
F1A F -0.3351(18) 1.4622(4) 0.7161(5) 0.101(4) Uani 0.5 1 d D . P E 2
F12A F 0.138(2) 0.3320(12) 0.6885(12) 0.121(8) Uani 0.5 1 d D . P A 2
C74A C 0.1701(17) 0.3666(12) 0.6403(9) 0.060(5) Uani 0.5 1 d D U P A 2
F80A F 0.0479(13) 0.3446(7) 0.5935(5) 0.110(4) Uani 0.5 1 d D . P A 2
F13A F 0.2585(19) 0.3162(7) 0.6155(11) 0.137(8) Uani 0.5 1 d D . P A 2
N3 N 0.2611(5) 1.0611(4) 1.0256(3) 0.0493(17) Uani 0.3 1 d G . P F 1
C9 C 0.3295(9) 1.0700(7) 0.9723(4) 0.062(5) Uani 0.3 1 d G U P F 1
H9 H 0.278860 1.076958 0.928914 0.074 Uiso 0.3 1 calc R U P F 1
C3AA C 0.4735(9) 1.0684(9) 0.9837(6) 0.065(5) Uani 0.3 1 d G U P F 1
H3AA H 0.524208 1.100664 0.958079 0.079 Uiso 0.3 1 calc R U P F 1
C4AB C 0.5491(6) 1.0580(10) 1.0485(8) 0.085(6) Uani 0.3 1 d G U P F 1
H4AB H 0.646088 1.087645 1.065341 0.102 Uiso 0.3 1 calc R U P F 1
C2 C 0.4808(9) 1.0492(10) 1.1018(6) 0.092(7) Uani 0.3 1 d G U P F 1
H2 H 0.531395 1.042203 1.145131 0.110 Uiso 0.3 1 calc R U P F 1
C5A C 0.3368(9) 1.0507(8) 1.0903(4) 0.063(5) Uani 0.3 1 d G U P F 1
H5A H 0.291042 1.044816 1.126016 0.076 Uiso 0.3 1 calc R U P F 1
C4AA C 0.4945(6) 0.5641(5) 1.1236(4) 0.0686(19) Uani 1 1 d . . . . .
F3AA F 0.5857(14) 0.5636(16) 1.0850(9) 0.105(6) Uani 0.5 1 d . U P G 1
F2AA F 0.5577(18) 0.6253(11) 1.1896(12) 0.145(8) Uani 0.5 1 d . U P G 1
F6 F 0.4879(11) 0.4937(11) 1.1399(16) 0.121(6) Uani 0.5 1 d . U P G 1
F3AB F 0.499(2) 0.4793(14) 1.0865(12) 0.175(10) Uani 0.5 1 d . U P G 2
F2AB F 0.6057(13) 0.6149(14) 1.1248(13) 0.111(6) Uani 0.5 1 d . U P G 2
F6A F 0.5051(15) 0.562(2) 1.1868(8) 0.128(6) Uani 0.5 1 d . U P G 2
C1BA C 0.2860(15) 1.2038(10) 0.8197(7) 0.070(6) Uani 0.3 1 d G U P H 6
H1BA H 0.222188 1.221464 0.785719 0.084 Uiso 0.3 1 calc R U P H 6
C0BA C 0.4284(17) 1.2149(11) 0.8215(8) 0.109(9) Uani 0.3 1 d G U P H 6
H0BA H 0.459908 1.239998 0.788700 0.131 Uiso 0.3 1 calc R U P H 6
C14 C 0.5238(12) 1.1885(11) 0.8723(9) 0.087(8) Uani 0.3 1 d G U P H 6
H14 H 0.619052 1.195943 0.873510 0.104 Uiso 0.3 1 calc R U P H 6
C2BA C 0.4767(11) 1.1510(9) 0.9213(7) 0.068(5) Uani 0.3 1 d G U P H 6
H2BA H 0.540477 1.133354 0.955340 0.081 Uiso 0.3 1 calc R U P H 6
N2 N 0.3343(12) 1.1399(7) 0.9196(6) 0.060(4) Uani 0.3 1 d G U P H 6
H2A H 0.305129 1.116709 0.949891 0.072 Uiso 0.3 1 calc R U P H 6
C5 C 0.2389(10) 1.1663(9) 0.8687(7) 0.078(7) Uani 0.3 1 d G U P H 6
O2 O 0.2611(5) 1.0611(4) 1.0256(3) 0.0493(17) Uani 0.25 1 d . . P F 2


_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
F2 C25 1.322(4) . ?
F3 C34 1.325(5) . ?
F4 C25 1.334(4) . ?
F5 C25 1.327(4) . ?
N6 C36 1.336(4) . ?
N6 C56 1.335(4) . ?
F7 C34 1.340(5) . ?
N8 C38 1.336(4) . ?
N8 C48 1.330(4) 2_577 ?
N9 C36 1.362(4) . ?
N9 C48 1.370(4) . ?
N9 Zn1 2.033(3) . ?
N9 Zn1 2.041(3) 2_577 ?
C10 C11 1.407(5) . ?
C10 C13 1.401(4) . ?
C10 C56 1.464(4) . ?
C11 C38 1.451(4) . ?
C11 C49 1.388(4) . ?
F12 C74 1.328(14) . ?
C13 C19 1.399(4) . ?
C13 C43 1.492(5) . ?
F14 C34 1.330(5) . ?
C15 C35 1.482(5) . ?
C15 C57 1.385(5) . ?
C15 C58 1.380(5) . ?
F16 C67 1.302(6) . ?
C17 C25 1.496(5) . ?
C17 C28 1.384(5) . ?
C17 C30 1.383(5) . ?
C19 H19 0.9300 . ?
C19 C21 1.407(5) . ?
F20 C51 1.292(5) . ?
C21 C31 1.489(4) . ?
C21 C49 1.384(5) . ?
C22 C27 1.406(5) . ?
C22 C35 1.400(5) . ?
C22 C48 1.458(5) . ?
C23 H23 0.9300 . ?
C23 C43 1.393(5) . ?
C23 C60 1.388(5) . ?
C24 C39 1.403(5) . ?
C24 C53 1.390(5) . ?
C24 C63 1.488(5) . ?
F26 C51 1.297(5) . ?
C27 C36 1.452(5) . ?
C27 C53 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C60 1.380(5) . ?
C29 C34 1.487(5) . ?
C29 C57 1.391(5) . ?
C29 C59 1.385(5) . ?
C30 H30 0.9300 . ?
C30 C43 1.393(5) . ?
C31 C44 1.389(5) . ?
C31 C46 1.391(5) . ?
F32 C45 1.288(5) . ?
C33 C40 1.381(5) . ?
C33 C44 1.385(5) . ?
C33 C51 1.491(5) . ?
C35 C39 1.393(5) . ?
F37 C67 1.291(6) . ?
C38 N1AA 1.363(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.387(5) . ?
C41 C46 1.387(5) . ?
C41 C62 1.503(5) . ?
F42 C45 1.338(5) . ?
C44 H44 0.9300 . ?
C45 F50 1.292(5) . ?
C45 C60 1.490(5) . ?
C46 H46 0.9300 . ?
F47 C67 1.378(7) . ?
C49 H49 0.9300 . ?
C51 F61 1.315(5) . ?
C52 C58 1.394(5) . ?
C52 C59 1.374(6) . ?
C52 C4AA 1.502(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(5) . ?
C54 C65 1.378(7) . ?
C54 C67 1.482(7) . ?
C55 H55 0.9300 . ?
C55 C63 1.388(5) . ?
C56 N1AA 1.358(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C62 F1 1.252(8) . ?
C62 F1AA 1.255(10) . ?
C62 F0AA 1.408(8) . ?
C62 F0AB 1.258(11) . ?
C62 F1AB 1.236(8) . ?
C62 F1A 1.423(9) . ?
C63 C64 1.386(6) . ?
C64 H64 0.9300 . ?
C64 C70 1.385(5) . ?
C65 H65 0.9300 . ?
C65 C70 1.386(7) . ?
C70 C74 1.557(16) . ?
C70 C74A 1.43(2) . ?
N71 C72 1.323(7) . ?
N71 C76 1.311(8) . ?
C72 H72 0.9300 . ?
C72 C75 1.346(8) . ?
C74 F80 1.312(13) . ?
C74 F13 1.316(14) . ?
C75 H75 0.9300 . ?
C75 C84 1.361(9) . ?
C76 H76 0.9300 . ?
C76 C87 1.343(9) . ?
C84 H84 0.9300 . ?
C84 C87 1.357(9) . ?
C87 H87 0.9300 . ?
Zn1 Zn1 0.9750(16) 2_577 ?
Zn1 N1AA 2.035(3) . ?
Zn1 N1AA 2.059(3) 2_577 ?
Zn1 N3 2.087(5) . ?
Zn1 O2 2.087(5) . ?
N0AA C0AA 1.367(14) . ?
N0AA C16 1.357(14) . ?
C3 H3 0.9300 . ?
C3 C0AA 1.360(15) . ?
C3 C18 1.329(16) . ?
C0AA H0AA 0.9300 . ?
C16 H16 0.9300 . ?
C16 C1AA 1.327(15) . ?
C18 H18 0.9300 . ?
C18 C1AA 1.371(16) . ?
C1AA H1AA 0.9300 . ?
C4 H4 0.9300 . ?
C4 C2AA 1.3900 . ?
C4 C7 1.3900 . ?
C2AA H2AA 0.9300 . ?
C2AA C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 N2AA 1.3900 . ?
N2AA C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
N1 C9AA 1.37(2) . ?
N1 C5AA 1.36(3) . ?
C8AA H8AA 0.9300 . ?
C8AA C9AA 1.24(3) . ?
C8AA C7AA 1.43(3) . ?
C6AA H6AA 0.9300 . ?
C6AA C5AA 1.39(3) . ?
C6AA C7AA 1.38(3) . ?
C9AA H9AA 0.9300 . ?
C5AA H5AA 0.9300 . ?
C7AA H7AA 0.9300 . ?
F12A C74A 1.286(16) . ?
C74A F80A 1.314(15) . ?
C74A F13A 1.320(15) . ?
N3 C9 1.3900 . ?
N3 C5A 1.3900 . ?
C9 H9 0.9300 . ?
C9 C3AA 1.3900 . ?
C3AA H3AA 0.9800 . ?
C3AA C4AB 1.3900 . ?
C3AA C4AB 1.94(3) 2_677 ?
C4AB H4AB 0.9800 . ?
C4AB C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C4AA F3AA 1.293(13) . ?
C4AA F2AA 1.405(15) . ?
C4AA F6 1.243(11) . ?
C4AA F3AB 1.383(17) . ?
C4AA F2AB 1.300(16) . ?
C4AA F6A 1.236(11) . ?
C1BA H1BA 0.9300 . ?
C1BA C0BA 1.3900 . ?
C1BA C5 1.3900 . ?
C0BA H0BA 0.9300 . ?
C0BA C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C2BA 1.3900 . ?
C2BA H2BA 0.9300 . ?
C2BA N2 1.3900 . ?
N2 H2A 0.8600 . ?
N2 C5 1.3900 . ?

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
C56 N6 C36 123.5(3) . . ?
C48 N8 C38 124.3(3) 2_577 . ?
C36 N9 C48 108.8(3) . . ?
C36 N9 Zn1 122.9(2) . . ?
C36 N9 Zn1 125.2(2) . 2_577 ?
C48 N9 Zn1 125.0(2) . 2_577 ?
C48 N9 Zn1 123.9(2) . . ?
Zn1 N9 Zn1 27.69(6) . 2_577 ?
C11 C10 C56 105.4(3) . . ?
C13 C10 C11 119.7(3) . . ?
C13 C10 C56 134.9(3) . . ?
C10 C11 C38 106.7(3) . . ?
C49 C11 C10 122.6(3) . . ?
C49 C11 C38 130.7(3) . . ?
C10 C13 C43 126.1(3) . . ?
C19 C13 C10 116.9(3) . . ?
C19 C13 C43 117.1(3) . . ?
C57 C15 C35 119.0(3) . . ?
C58 C15 C35 121.9(3) . . ?
C58 C15 C57 118.9(3) . . ?
C28 C17 C25 118.1(3) . . ?
C30 C17 C25 121.1(3) . . ?
C30 C17 C28 120.7(3) . . ?
C13 C19 H19 118.4 . . ?
C13 C19 C21 123.2(3) . . ?
C21 C19 H19 118.4 . . ?
C19 C21 C31 119.3(3) . . ?
C49 C21 C19 119.2(3) . . ?
C49 C21 C31 121.4(3) . . ?
C27 C22 C48 105.8(3) . . ?
C35 C22 C27 120.4(3) . . ?
C35 C22 C48 133.8(3) . . ?
C43 C23 H23 119.8 . . ?
C60 C23 H23 119.8 . . ?
C60 C23 C43 120.4(3) . . ?
C39 C24 C63 119.9(3) . . ?
C53 C24 C39 119.6(3) . . ?
C53 C24 C63 120.5(3) . . ?
F2 C25 F4 106.1(3) . . ?
F2 C25 F5 106.8(3) . . ?
F2 C25 C17 113.3(3) . . ?
F4 C25 C17 112.2(3) . . ?
F5 C25 F4 105.7(3) . . ?
F5 C25 C17 112.2(3) . . ?
C22 C27 C36 106.8(3) . . ?
C53 C27 C22 121.8(3) . . ?
C53 C27 C36 131.4(3) . . ?
C17 C28 H28 120.4 . . ?
C60 C28 C17 119.3(3) . . ?
C60 C28 H28 120.4 . . ?
C57 C29 C34 119.1(3) . . ?
C59 C29 C34 120.4(3) . . ?
C59 C29 C57 120.5(3) . . ?
C17 C30 H30 119.8 . . ?
C17 C30 C43 120.4(3) . . ?
C43 C30 H30 119.8 . . ?
C44 C31 C21 119.8(3) . . ?
C44 C31 C46 118.9(3) . . ?
C46 C31 C21 121.2(3) . . ?
C40 C33 C44 120.9(3) . . ?
C40 C33 C51 120.1(3) . . ?
C44 C33 C51 119.1(3) . . ?
F3 C34 F7 105.8(3) . . ?
F3 C34 F14 106.3(3) . . ?
F3 C34 C29 113.2(3) . . ?
F7 C34 C29 112.1(3) . . ?
F14 C34 F7 106.1(3) . . ?
F14 C34 C29 112.7(3) . . ?
C22 C35 C15 122.9(3) . . ?
C39 C35 C15 120.0(3) . . ?
C39 C35 C22 116.9(3) . . ?
N6 C36 N9 128.2(3) . . ?
N6 C36 C27 122.5(3) . . ?
N9 C36 C27 109.2(3) . . ?
N8 C38 C11 122.4(3) . . ?
N8 C38 N1AA 128.2(3) . . ?
N1AA C38 C11 109.3(3) . . ?
C24 C39 H39 118.6 . . ?
C35 C39 C24 122.9(3) . . ?
C35 C39 H39 118.6 . . ?
C33 C40 H40 120.6 . . ?
C33 C40 C41 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 C62 119.0(3) . . ?
C46 C41 C40 120.8(3) . . ?
C46 C41 C62 120.2(3) . . ?
C23 C43 C13 118.5(3) . . ?
C30 C43 C13 122.7(3) . . ?
C30 C43 C23 118.7(3) . . ?
C31 C44 H44 119.8 . . ?
C33 C44 C31 120.4(3) . . ?
C33 C44 H44 119.8 . . ?
F32 C45 F42 103.5(4) . . ?
F32 C45 F50 109.3(4) . . ?
F32 C45 C60 114.3(4) . . ?
F42 C45 C60 111.5(4) . . ?
F50 C45 F42 103.5(4) . . ?
F50 C45 C60 113.7(4) . . ?
C31 C46 H46 119.9 . . ?
C41 C46 C31 120.2(3) . . ?
C41 C46 H46 119.9 . . ?
N8 C48 N9 126.8(3) 2_577 . ?
N8 C48 C22 123.8(3) 2_577 . ?
N9 C48 C22 109.3(3) . . ?
C11 C49 H49 120.8 . . ?
C21 C49 C11 118.4(3) . . ?
C21 C49 H49 120.8 . . ?
F20 C51 F26 108.0(4) . . ?
F20 C51 C33 113.9(3) . . ?
F20 C51 F61 104.7(4) . . ?
F26 C51 C33 113.4(3) . . ?
F26 C51 F61 104.1(4) . . ?
F61 C51 C33 111.9(4) . . ?
C58 C52 C4AA 119.8(4) . . ?
C59 C52 C58 121.1(4) . . ?
C59 C52 C4AA 119.1(4) . . ?
C24 C53 H53 120.8 . . ?
C27 C53 C24 118.4(3) . . ?
C27 C53 H53 120.8 . . ?
C55 C54 C67 119.5(4) . . ?
C65 C54 C55 120.3(4) . . ?
C65 C54 C67 120.2(4) . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C63 121.0(4) . . ?
C63 C55 H55 119.5 . . ?
N6 C56 C10 123.7(3) . . ?
N6 C56 N1AA 126.6(3) . . ?
N1AA C56 C10 109.7(3) . . ?
C15 C57 C29 120.6(3) . . ?
C15 C57 H57 119.7 . . ?
C29 C57 H57 119.7 . . ?
C15 C58 C52 120.2(4) . . ?
C15 C58 H58 119.9 . . ?
C52 C58 H58 119.9 . . ?
C29 C59 H59 120.6 . . ?
C52 C59 C29 118.7(3) . . ?
C52 C59 H59 120.6 . . ?
C23 C60 C45 119.4(3) . . ?
C28 C60 C23 120.5(3) . . ?
C28 C60 C45 120.0(3) . . ?
F1 C62 C41 114.4(5) . . ?
F1 C62 F1AA 112.0(9) . . ?
F1 C62 F0AA 100.5(7) . . ?
F1AA C62 C41 115.3(7) . . ?
F1AA C62 F0AA 104.8(10) . . ?
F0AA C62 C41 108.2(4) . . ?
F0AB C62 C41 116.4(6) . . ?
F0AB C62 F1A 100.4(10) . . ?
F1AB C62 C41 115.6(6) . . ?
F1AB C62 F0AB 116.1(10) . . ?
F1AB C62 F1A 98.1(7) . . ?
F1A C62 C41 106.3(5) . . ?
C55 C63 C24 120.6(4) . . ?
C64 C63 C24 120.7(3) . . ?
C64 C63 C55 118.7(3) . . ?
C63 C64 H64 119.9 . . ?
C70 C64 C63 120.1(4) . . ?
C70 C64 H64 119.9 . . ?
C54 C65 H65 120.5 . . ?
C54 C65 C70 119.0(4) . . ?
C70 C65 H65 120.5 . . ?
F16 C67 F47 102.2(5) . . ?
F16 C67 C54 115.6(5) . . ?
F37 C67 F16 108.8(4) . . ?
F37 C67 F47 104.5(6) . . ?
F37 C67 C54 113.5(4) . . ?
F47 C67 C54 111.0(4) . . ?
C64 C70 C65 120.9(4) . . ?
C64 C70 C74 118.5(6) . . ?
C64 C70 C74A 121.4(8) . . ?
C65 C70 C74 120.1(6) . . ?
C65 C70 C74A 116.7(8) . . ?
C76 N71 C72 116.5(5) . . ?
N71 C72 H72 118.4 . . ?
N71 C72 C75 123.2(6) . . ?
C75 C72 H72 118.4 . . ?
F12 C74 C70 111.8(11) . . ?
F80 C74 F12 113.4(15) . . ?
F80 C74 C70 108.2(12) . . ?
F80 C74 F13 106.1(13) . . ?
F13 C74 F12 102.2(12) . . ?
F13 C74 C70 115.1(12) . . ?
C72 C75 H75 120.5 . . ?
C72 C75 C84 119.1(5) . . ?
C84 C75 H75 120.5 . . ?
N71 C76 H76 117.9 . . ?
N71 C76 C87 124.2(6) . . ?
C87 C76 H76 117.9 . . ?
C75 C84 H84 120.9 . . ?
C87 C84 C75 118.3(6) . . ?
C87 C84 H84 120.9 . . ?
C76 C87 C84 118.7(6) . . ?
C76 C87 H87 120.7 . . ?
C84 C87 H87 120.7 . . ?
N9 Zn1 N9 152.31(6) . 2_577 ?
N9 Zn1 N1AA 87.02(12) . 2_577 ?
N9 Zn1 N1AA 86.64(11) . . ?
N9 Zn1 N1AA 85.80(11) 2_577 2_577 ?
N9 Zn1 N3 109.9(2) 2_577 . ?
N9 Zn1 N3 97.7(2) . . ?
N9 Zn1 O2 109.9(2) 2_577 . ?
N9 Zn1 O2 97.7(2) . . ?
Zn1 Zn1 N9 75.73(13) 2_577 2_577 ?
Zn1 Zn1 N9 76.58(13) 2_577 . ?
Zn1 Zn1 N1AA 74.84(13) 2_577 2_577 ?
Zn1 Zn1 N1AA 77.62(13) 2_577 . ?
Zn1 Zn1 N3 173.4(2) 2_577 . ?
Zn1 Zn1 O2 173.4(2) 2_577 . ?
N1AA Zn1 N9 87.48(11) . 2_577 ?
N1AA Zn1 N1AA 152.46(6) . 2_577 ?
N1AA Zn1 N3 101.8(2) 2_577 . ?
N1AA Zn1 N3 105.6(2) . . ?
N1AA Zn1 O2 101.8(2) 2_577 . ?
N1AA Zn1 O2 105.6(2) . . ?
C38 N1AA Zn1 121.7(2) . 2_577 ?
C38 N1AA Zn1 124.5(2) . . ?
C56 N1AA C38 108.9(3) . . ?
C56 N1AA Zn1 125.8(2) . . ?
C56 N1AA Zn1 124.8(2) . 2_577 ?
Zn1 N1AA Zn1 27.54(6) . 2_577 ?
C16 N0AA C0AA 114.7(10) . . ?
C0AA C3 H3 120.2 . . ?
C18 C3 H3 120.2 . . ?
C18 C3 C0AA 119.5(13) . . ?
N0AA C0AA H0AA 119.0 . . ?
C3 C0AA N0AA 122.0(11) . . ?
C3 C0AA H0AA 119.0 . . ?
N0AA C16 H16 117.2 . . ?
C1AA C16 N0AA 125.6(13) . . ?
C1AA C16 H16 117.2 . . ?
C3 C18 H18 119.5 . . ?
C3 C18 C1AA 121.0(11) . . ?
C1AA C18 H18 119.5 . . ?
C16 C1AA C18 116.9(12) . . ?
C16 C1AA H1AA 121.5 . . ?
C18 C1AA H1AA 121.5 . . ?
C2AA C4 H4 120.0 . . ?
C2AA C4 C7 120.0 . . ?
C7 C4 H4 120.0 . . ?
C4 C2AA H2AA 120.0 . . ?
C4 C2AA C8 120.0 . . ?
C8 C2AA H2AA 120.0 . . ?
C2AA C8 H8 120.0 . . ?
N2AA C8 C2AA 120.0 . . ?
N2AA C8 H8 120.0 . . ?
C6 N2AA C8 120.0 . . ?
N2AA C6 H6 120.0 . . ?
N2AA C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C4 C7 H7 120.0 . . ?
C6 C7 C4 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5AA N1 C9AA 120.8(17) . . ?
C9AA C8AA H8AA 119.3 . . ?
C9AA C8AA C7AA 121.3(17) . . ?
C7AA C8AA H8AA 119.3 . . ?
C5AA C6AA H6AA 121.0 . . ?
C7AA C6AA H6AA 121.0 . . ?
C7AA C6AA C5AA 118.0(17) . . ?
N1 C9AA H9AA 119.3 . . ?
C8AA C9AA N1 121.5(16) . . ?
C8AA C9AA H9AA 119.3 . . ?
N1 C5AA C6AA 119(2) . . ?
N1 C5AA H5AA 120.7 . . ?
C6AA C5AA H5AA 120.7 . . ?
C8AA C7AA H7AA 120.6 . . ?
C6AA C7AA C8AA 118.8(19) . . ?
C6AA C7AA H7AA 120.6 . . ?
F12A C74A C70 115.1(15) . . ?
F12A C74A F80A 97.9(17) . . ?
F12A C74A F13A 102.2(18) . . ?
F80A C74A C70 118.3(13) . . ?
F80A C74A F13A 108.2(16) . . ?
F13A C74A C70 113.0(14) . . ?
C9 N3 Zn1 123.6(4) . . ?
C9 N3 C5A 120.0 . . ?
C5A N3 Zn1 112.2(4) . . ?
N3 C9 H9 120.0 . . ?
N3 C9 C3AA 120.0 . . ?
C3AA C9 H9 120.0 . . ?
C9 C3AA H3AA 117.0 . . ?
C9 C3AA C4AB 120.0 . . ?
C9 C3AA C4AB 92.8(9) . 2_677 ?
C4AB C3AA H3AA 117.0 . . ?
C4AB C3AA H3AA 117.0 2_677 . ?
C4AB C3AA C4AB 84.9(12) . 2_677 ?
C3AA C4AB C3AA 95.1(13) . 2_677 ?
C3AA C4AB H4AB 116.0 2_677 . ?
C3AA C4AB H4AB 116.0 . . ?
C2 C4AB C3AA 87.7(12) . 2_677 ?
C2 C4AB C3AA 120.0 . . ?
C2 C4AB H4AB 116.0 . . ?
C4AB C2 H2 120.0 . . ?
C5A C2 C4AB 120.0 . . ?
C5A C2 H2 120.0 . . ?
N3 C5A H5A 120.0 . . ?
C2 C5A N3 120.0 . . ?
C2 C5A H5A 120.0 . . ?
F3AA C4AA C52 113.4(7) . . ?
F3AA C4AA F2AA 105.1(12) . . ?
F2AA C4AA C52 109.7(7) . . ?
F6 C4AA C52 116.3(7) . . ?
F6 C4AA F3AA 107.8(11) . . ?
F6 C4AA F2AA 103.4(11) . . ?
F3AB C4AA C52 108.0(9) . . ?
F2AB C4AA C52 115.0(7) . . ?
F2AB C4AA F3AB 110.3(12) . . ?
F6A C4AA C52 112.9(6) . . ?
F6A C4AA F3AB 105.2(12) . . ?
F6A C4AA F2AB 105.1(12) . . ?
C0BA C1BA H1BA 120.0 . . ?
C0BA C1BA C5 120.0 . . ?
C5 C1BA H1BA 120.0 . . ?
C1BA C0BA H0BA 120.0 . . ?
C1BA C0BA C14 120.0 . . ?
C14 C0BA H0BA 120.0 . . ?
C0BA C14 H14 120.0 . . ?
C2BA C14 C0BA 120.0 . . ?
C2BA C14 H14 120.0 . . ?
C14 C2BA H2BA 120.0 . . ?
C14 C2BA N2 120.0 . . ?
N2 C2BA H2BA 120.0 . . ?
C2BA N2 H2A 120.0 . . ?
C5 N2 C2BA 120.0 . . ?
C5 N2 H2A 120.0 . . ?
N2 C5 C1BA 120.0 . . ?

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
N6 C56 N1AA C38 180.0(3) . . . . ?
N6 C56 N1AA Zn1 -23.8(5) . . . 2_577 ?
N6 C56 N1AA Zn1 10.1(5) . . . . ?
N8 C38 N1AA C56 179.0(4) . . . . ?
N8 C38 N1AA Zn1 -11.0(5) . . . . ?
N8 C38 N1AA Zn1 21.9(5) . . . 2_577 ?
C10 C11 C38 N8 -178.5(3) . . . . ?
C10 C11 C38 N1AA 0.6(4) . . . . ?
C10 C11 C49 C21 1.7(5) . . . . ?
C10 C13 C19 C21 1.0(5) . . . . ?
C10 C13 C43 C23 -131.4(4) . . . . ?
C10 C13 C43 C30 52.0(5) . . . . ?
C10 C56 N1AA C38 -0.6(4) . . . . ?
C10 C56 N1AA Zn1 155.7(2) . . . 2_577 ?
C10 C56 N1AA Zn1 -170.4(2) . . . . ?
C11 C10 C13 C19 -1.1(5) . . . . ?
C11 C10 C13 C43 179.3(3) . . . . ?
C11 C10 C56 N6 -179.6(3) . . . . ?
C11 C10 C56 N1AA 0.9(4) . . . . ?
C11 C38 N1AA C56 0.0(4) . . . . ?
C11 C38 N1AA Zn1 -157.1(2) . . . 2_577 ?
C11 C38 N1AA Zn1 170.0(2) . . . . ?
C13 C10 C11 C38 178.1(3) . . . . ?
C13 C10 C11 C49 -0.3(5) . . . . ?
C13 C10 C56 N6 1.7(6) . . . . ?
C13 C10 C56 N1AA -177.8(4) . . . . ?
C13 C19 C21 C31 -176.5(3) . . . . ?
C13 C19 C21 C49 0.4(5) . . . . ?
C15 C35 C39 C24 174.5(3) . . . . ?
C17 C28 C60 C23 0.6(5) . . . . ?
C17 C28 C60 C45 -176.9(4) . . . . ?
C17 C30 C43 C13 176.1(3) . . . . ?
C17 C30 C43 C23 -0.4(5) . . . . ?
C19 C13 C43 C23 49.0(4) . . . . ?
C19 C13 C43 C30 -127.6(3) . . . . ?
C19 C21 C31 C44 46.7(5) . . . . ?
C19 C21 C31 C46 -133.1(4) . . . . ?
C19 C21 C49 C11 -1.7(5) . . . . ?
C21 C31 C44 C33 179.1(3) . . . . ?
C21 C31 C46 C41 -179.8(3) . . . . ?
C22 C27 C36 N6 -177.9(3) . . . . ?
C22 C27 C36 N9 1.2(4) . . . . ?
C22 C27 C53 C24 -0.1(5) . . . . ?
C22 C35 C39 C24 -1.0(5) . . . . ?
C24 C63 C64 C70 178.1(4) . . . . ?
C25 C17 C28 C60 174.9(3) . . . . ?
C25 C17 C30 C43 -174.8(3) . . . . ?
C27 C22 C35 C15 -174.2(3) . . . . ?
C27 C22 C35 C39 1.1(5) . . . . ?
C27 C22 C48 N8 -174.9(3) . . . 2_577 ?
C27 C22 C48 N9 2.5(4) . . . . ?
C28 C17 C25 F2 165.0(3) . . . . ?
C28 C17 C25 F4 44.8(4) . . . . ?
C28 C17 C25 F5 -74.0(4) . . . . ?
C28 C17 C30 C43 1.2(5) . . . . ?
C30 C17 C25 F2 -18.9(5) . . . . ?
C30 C17 C25 F4 -139.0(3) . . . . ?
C30 C17 C25 F5 102.1(4) . . . . ?
C30 C17 C28 C60 -1.3(5) . . . . ?
C31 C21 C49 C11 175.1(3) . . . . ?
F32 C45 C60 C23 162.1(4) . . . . ?
F32 C45 C60 C28 -20.4(6) . . . . ?
C33 C40 C41 C46 0.1(5) . . . . ?
C33 C40 C41 C62 178.5(4) . . . . ?
C34 C29 C57 C15 179.2(3) . . . . ?
C34 C29 C59 C52 -178.9(4) . . . . ?
C35 C15 C57 C29 176.0(3) . . . . ?
C35 C15 C58 C52 -176.4(4) . . . . ?
C35 C22 C27 C36 178.6(3) . . . . ?
C35 C22 C27 C53 -0.6(6) . . . . ?
C35 C22 C48 N8 4.1(7) . . . 2_577 ?
C35 C22 C48 N9 -178.5(4) . . . . ?
C36 N6 C56 C10 -174.7(3) . . . . ?
C36 N6 C56 N1AA 4.8(6) . . . . ?
C36 N9 C48 N8 175.6(4) . . . 2_577 ?
C36 N9 C48 C22 -1.8(4) . . . . ?
C36 C27 C53 C24 -179.1(4) . . . . ?
C38 C11 C49 C21 -176.2(3) . . . . ?
C39 C24 C53 C27 0.2(5) . . . . ?
C39 C24 C63 C55 -141.1(4) . . . . ?
C39 C24 C63 C64 39.9(5) . . . . ?
C40 C33 C44 C31 1.3(5) . . . . ?
C40 C33 C51 F20 13.4(6) . . . . ?
C40 C33 C51 F26 137.5(4) . . . . ?
C40 C33 C51 F61 -105.1(4) . . . . ?
C40 C41 C46 C31 0.0(5) . . . . ?
C40 C41 C62 F1 168.7(7) . . . . ?
C40 C41 C62 F1AA 36.7(14) . . . . ?
C40 C41 C62 F0AA -80.2(8) . . . . ?
C40 C41 C62 F0AB -149.2(12) . . . . ?
C40 C41 C62 F1AB -7.6(10) . . . . ?
C40 C41 C62 F1A 100.0(8) . . . . ?
F42 C45 C60 C23 -80.9(5) . . . . ?
F42 C45 C60 C28 96.6(5) . . . . ?
C43 C13 C19 C21 -179.3(3) . . . . ?
C43 C23 C60 C28 0.2(5) . . . . ?
C43 C23 C60 C45 177.7(3) . . . . ?
C44 C31 C46 C41 0.5(5) . . . . ?
C44 C33 C40 C41 -0.8(5) . . . . ?
C44 C33 C51 F20 -166.5(4) . . . . ?
C44 C33 C51 F26 -42.4(5) . . . . ?
C44 C33 C51 F61 75.1(5) . . . . ?
C46 C31 C44 C33 -1.1(5) . . . . ?
C46 C41 C62 F1 -13.0(9) . . . . ?
C46 C41 C62 F1AA -144.9(13) . . . . ?
C46 C41 C62 F0AA 98.1(8) . . . . ?
C46 C41 C62 F0AB 29.2(13) . . . . ?
C46 C41 C62 F1AB 170.7(8) . . . . ?
C46 C41 C62 F1A -81.6(8) . . . . ?
C48 N8 C38 C11 176.6(3) 2_577 . . . ?
C48 N8 C38 N1AA -2.3(6) 2_577 . . . ?
C48 N9 C36 N6 179.5(4) . . . . ?
C48 N9 C36 C27 0.4(4) . . . . ?
C48 C22 C27 C36 -2.2(4) . . . . ?
C48 C22 C27 C53 178.5(3) . . . . ?
C48 C22 C35 C15 6.9(7) . . . . ?
C48 C22 C35 C39 -177.8(4) . . . . ?
C49 C11 C38 N8 -0.3(6) . . . . ?
C49 C11 C38 N1AA 178.8(4) . . . . ?
C49 C21 C31 C44 -130.1(4) . . . . ?
C49 C21 C31 C46 50.2(5) . . . . ?
F50 C45 C60 C23 35.6(6) . . . . ?
F50 C45 C60 C28 -146.9(4) . . . . ?
C51 C33 C40 C41 179.3(3) . . . . ?
C51 C33 C44 C31 -178.8(3) . . . . ?
C53 C24 C39 C35 0.3(6) . . . . ?
C53 C24 C63 C55 41.1(5) . . . . ?
C53 C24 C63 C64 -137.9(4) . . . . ?
C53 C27 C36 N6 1.2(6) . . . . ?
C53 C27 C36 N9 -179.6(4) . . . . ?
C54 C55 C63 C24 -179.2(4) . . . . ?
C54 C55 C63 C64 -0.2(6) . . . . ?
C54 C65 C70 C64 -0.3(7) . . . . ?
C54 C65 C70 C74 -172.0(7) . . . . ?
C54 C65 C70 C74A 168.3(7) . . . . ?
C55 C54 C65 C70 -0.8(6) . . . . ?
C55 C54 C67 F16 166.7(4) . . . . ?
C55 C54 C67 F37 -66.5(7) . . . . ?
C55 C54 C67 F47 50.9(6) . . . . ?
C55 C63 C64 C70 -0.9(6) . . . . ?
C56 N6 C36 N9 2.7(6) . . . . ?
C56 N6 C36 C27 -178.3(3) . . . . ?
C56 C10 C11 C38 -0.9(4) . . . . ?
C56 C10 C11 C49 -179.3(3) . . . . ?
C56 C10 C13 C19 177.5(4) . . . . ?
C56 C10 C13 C43 -2.1(6) . . . . ?
C57 C15 C35 C22 55.6(5) . . . . ?
C57 C15 C35 C39 -119.5(4) . . . . ?
C57 C15 C58 C52 -0.7(6) . . . . ?
C57 C29 C34 F3 36.3(5) . . . . ?
C57 C29 C34 F7 -83.3(4) . . . . ?
C57 C29 C34 F14 157.0(3) . . . . ?
C57 C29 C59 C52 0.2(6) . . . . ?
C58 C15 C35 C22 -128.6(4) . . . . ?
C58 C15 C35 C39 56.2(5) . . . . ?
C58 C15 C57 C29 0.2(5) . . . . ?
C58 C52 C59 C29 -0.8(7) . . . . ?
C58 C52 C4AA F3AA -11.8(16) . . . . ?
C58 C52 C4AA F2AA 105.4(14) . . . . ?
C58 C52 C4AA F6 -137.8(17) . . . . ?
C58 C52 C4AA F3AB -87.6(15) . . . . ?
C58 C52 C4AA F2AB 36.1(15) . . . . ?
C58 C52 C4AA F6A 156.6(17) . . . . ?
C59 C29 C34 F3 -144.6(4) . . . . ?
C59 C29 C34 F7 95.8(4) . . . . ?
C59 C29 C34 F14 -23.9(5) . . . . ?
C59 C29 C57 C15 0.1(5) . . . . ?
C59 C52 C58 C15 1.0(7) . . . . ?
C59 C52 C4AA F3AA 166.7(14) . . . . ?
C59 C52 C4AA F2AA -76.1(15) . . . . ?
C59 C52 C4AA F6 40.7(18) . . . . ?
C59 C52 C4AA F3AB 90.9(15) . . . . ?
C59 C52 C4AA F2AB -145.5(14) . . . . ?
C59 C52 C4AA F6A -24.9(19) . . . . ?
C60 C23 C43 C13 -177.0(3) . . . . ?
C60 C23 C43 C30 -0.3(5) . . . . ?
C62 C41 C46 C31 -178.3(4) . . . . ?
C63 C24 C39 C35 -177.5(3) . . . . ?
C63 C24 C53 C27 178.0(3) . . . . ?
C63 C64 C70 C65 1.1(6) . . . . ?
C63 C64 C70 C74 173.0(6) . . . . ?
C63 C64 C70 C74A -166.9(8) . . . . ?
C64 C70 C74 F12 18.2(13) . . . . ?
C64 C70 C74 F80 143.8(12) . . . . ?
C64 C70 C74 F13 -97.8(11) . . . . ?
C64 C70 C74A F12A -22.4(18) . . . . ?
C64 C70 C74A F80A 92.7(16) . . . . ?
C64 C70 C74A F13A -139.4(15) . . . . ?
C65 C54 C55 C63 1.0(6) . . . . ?
C65 C54 C67 F16 -14.1(7) . . . . ?
C65 C54 C67 F37 112.7(6) . . . . ?
C65 C54 C67 F47 -129.9(5) . . . . ?
C65 C70 C74 F12 -169.9(8) . . . . ?
C65 C70 C74 F80 -44.3(15) . . . . ?
C65 C70 C74 F13 74.2(12) . . . . ?
C65 C70 C74A F12A 169.1(14) . . . . ?
C65 C70 C74A F80A -75.8(15) . . . . ?
C65 C70 C74A F13A 52.2(18) . . . . ?
C67 C54 C55 C63 -179.8(4) . . . . ?
C67 C54 C65 C70 -180.0(4) . . . . ?
N71 C72 C75 C84 1.3(10) . . . . ?
N71 C76 C87 C84 1.6(13) . . . . ?
C72 N71 C76 C87 -1.4(12) . . . . ?
C72 C75 C84 C87 -1.2(10) . . . . ?
C75 C84 C87 C76 -0.2(11) . . . . ?
C76 N71 C72 C75 -0.1(10) . . . . ?
Zn1 N9 C36 N6 -23.3(5) . . . . ?
Zn1 N9 C36 N6 10.1(5) 2_577 . . . ?
Zn1 N9 C36 C27 157.6(2) . . . . ?
Zn1 N9 C36 C27 -169.0(2) 2_577 . . . ?
Zn1 N9 C48 N8 -15.0(5) 2_577 . . 2_577 ?
Zn1 N9 C48 N8 18.7(5) . . . 2_577 ?
Zn1 N9 C48 C22 -158.7(2) . . . . ?
Zn1 N9 C48 C22 167.6(2) 2_577 . . . ?
Zn1 N3 C9 C3AA -155.1(6) . . . . ?
Zn1 N3 C5A C2 157.7(5) . . . . ?
N0AA C16 C1AA C18 -4(2) . . . . ?
C3 C18 C1AA C16 -0.1(19) . . . . ?
C0AA N0AA C16 C1AA 3.2(18) . . . . ?
C0AA C3 C18 C1AA 4(2) . . . . ?
C16 N0AA C0AA C3 1.5(18) . . . . ?
C18 C3 C0AA N0AA -5(2) . . . . ?
C4 C2AA C8 N2AA 0.0 . . . . ?
C2AA C4 C7 C6 0.0 . . . . ?
C2AA C8 N2AA C6 0.0 . . . . ?
C8 N2AA C6 C7 0.0 . . . . ?
N2AA C6 C7 C4 0.0 . . . . ?
C7 C4 C2AA C8 0.0 . . . . ?
C9AA N1 C5AA C6AA 13(3) . . . . ?
C9AA C8AA C7AA C6AA 1(3) . . . . ?
C5AA N1 C9AA C8AA -8(3) . . . . ?
C5AA C6AA C7AA C8AA 4(3) . . . . ?
C7AA C8AA C9AA N1 1(3) . . . . ?
C7AA C6AA C5AA N1 -10(3) . . . . ?
N3 C9 C3AA C4AB 0.0 . . . . ?
N3 C9 C3AA C4AB 85.7(12) . . . 2_677 ?
C9 N3 C5A C2 0.0 . . . . ?
C9 C3AA C4AB C3AA 90.3(10) . . . 2_677 ?
C9 C3AA C4AB C2 0.0 . . . . ?
C3AA C4AB C2 C5A 0.0 . . . . ?
C3AA C4AB C2 C5A -94.6(10) 2_677 . . . ?
C4AB C3AA C4AB C3AA 0.0(5) 2_677 . . 2_677 ?
C4AB C3AA C4AB C2 -90.3(8) 2_677 . . . ?
C4AB C2 C5A N3 0.0 . . . . ?
C5A N3 C9 C3AA 0.0 . . . . ?
C4AA C52 C58 C15 179.5(5) . . . . ?
C4AA C52 C59 C29 -179.2(5) . . . . ?
C1BA C0BA C14 C2BA 0.0 . . . . ?
C0BA C1BA C5 N2 0.0 . . . . ?
C0BA C14 C2BA N2 0.0 . . . . ?
C14 C2BA N2 C5 0.0 . . . . ?
C2BA N2 C5 C1BA 0.0 . . . . ?
C5 C1BA C0BA C14 0.0 . . . . ?



_olex2_exptl_crystal_mounting_method 
'Crystal soaked in perfluoro polyether oil and mounted on a MiTeGen sample holder directly into the pre-cooled cryostream'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Response Form
_vrf_PLAT213_ke067               
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PROBLEM: Atom F20             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: The elongated fluorine atoms belong to disordered CF3 groups which have been modelled over two positions only even though showing rotational disorder. More positions are possible but would stretch the observed data.
;

_vrf_PLAT215_ke067               
;
PROBLEM: Disordered F1#       has ADP max/min Ratio .....        5.3 Note  
RESPONSE: The elongated fluorine atoms belong to disordered CF3 groups which have been modelled over two positions only even though showing rotational disorder. More positions are possible but would stretch the observed data.
;
