# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_lcm-13387-2-150k_sq
_database_code_depnum_ccdc_archive 'CCDC 1852362'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-06-29 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C70 H46 N8 Zn), 2(C H Cl3)'
_chemical_formula_sum            'C142 H94 Cl6 N16 Zn2'
_chemical_formula_weight         2367.77
_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'
Cl Cl 0.3639 0.7018 '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'
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                   10.1189(3)
_cell_length_b                   16.2647(5)
_cell_length_c                   19.3022(6)
_cell_angle_alpha                67.268(3)
_cell_angle_beta                 82.291(3)
_cell_angle_gamma                82.584(3)
_cell_volume                     2893.15(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13039
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.5090
_cell_measurement_theta_min      4.4530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        63.691
_diffrn_reflns_theta_max         63.691
_diffrn_reflns_theta_min         4.425
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00  105.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00  103.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   63.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   89.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   17.00  105.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega  -32.00   63.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   75.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   75.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  116.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   98.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  176.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  109.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   98.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   98.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00  116.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   98.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 23 omega   91.00  176.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   70.00  178.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   91.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00   98.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 27 omega   57.00  150.00   1.0000   13.5800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega    9.00  104.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 29 omega    9.00  104.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega    9.00  104.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   17.00   93.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 32 omega    9.00  104.00   1.0000    3.4000
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000   90.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0275185000
_diffrn_orient_matrix_UB_12      0.0948241000
_diffrn_orient_matrix_UB_13      0.0012704000
_diffrn_orient_matrix_UB_21      0.1474896000
_diffrn_orient_matrix_UB_22      -0.0011373000
_diffrn_orient_matrix_UB_23      0.0125823000
_diffrn_orient_matrix_UB_31      0.0355358000
_diffrn_orient_matrix_UB_32      0.0403642000
_diffrn_orient_matrix_UB_33      -0.0859792000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7727
_reflns_number_total             9511
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         9511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.352
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00P(H00P), C00T(H00T), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013), C016(H016), C018(H018), C019(H019), C01A(H01A),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C022(H022), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02A), C02B(H02B), C02D(H02D), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
Zn01 Zn 0.5000 0.5000 1.0000 0.0516(4) Uani 1 2 d S T P . .
Zn02 Zn 0.5000 1.0000 0.5000 0.0528(4) Uani 1 2 d S T P . .
N006 N 0.5092(4) 1.0263(2) 0.5974(2) 0.0278(7) Uani 1 1 d . . . . .
N007 N 0.4483(3) 0.4202(2) 0.9531(2) 0.0269(7) Uani 1 1 d . . . . .
N008 N 0.4310(3) 0.6135(2) 0.9111(2) 0.0280(7) Uani 1 1 d . . . . .
N009 N 0.2211(3) 0.9527(2) 0.72958(19) 0.0274(7) Uani 1 1 d . . . . .
N00A N 0.3193(3) 0.9504(2) 0.5392(2) 0.0267(7) Uani 1 1 d . . . . .
N00B N 0.2865(4) 0.5522(2) 0.7779(2) 0.0320(8) Uani 1 1 d . . . . .
C00C C 0.2989(4) 0.9654(3) 0.6646(2) 0.0262(8) Uani 1 1 d . . . . .
C00D C 0.4613(5) 0.8274(3) 0.9409(2) 0.0296(9) Uani 1 1 d . . . . .
C00E C 0.1474(4) 0.8875(3) 0.6273(2) 0.0286(9) Uani 1 1 d . . . . .
C00F C 0.4299(4) 0.7023(3) 0.9052(2) 0.0287(9) Uani 1 1 d . . . . .
C00G C 0.4242(4) 1.0038(3) 0.6584(2) 0.0254(8) Uani 1 1 d . . . . .
C00H C 0.1384(4) 0.8680(3) 0.5637(2) 0.0289(9) Uani 1 1 d . . . . .
H00H H 0.0755 0.8349 0.5575 0.035 Uiso 1 1 calc R . . . .
C00I C 0.4786(4) 0.7291(3) 0.9550(2) 0.0272(9) Uani 1 1 d . . . . .
C00J C 0.3848(4) 0.4492(3) 0.8884(2) 0.0280(9) Uani 1 1 d . . . . .
C00K C 0.7254(4) 1.0944(3) 0.5637(2) 0.0279(9) Uani 1 1 d . . . . .
C00L C 0.6159(4) 1.0606(3) 0.6136(2) 0.0270(8) Uani 1 1 d . . . . .
C00M C 0.8190(5) 1.1395(3) 0.5894(2) 0.0310(9) Uani 1 1 d . . . . .
C00N C 0.2612(4) 0.9387(3) 0.6099(2) 0.0258(8) Uani 1 1 d . . . . .
C00O C 0.1091(4) 0.9098(3) 0.7443(2) 0.0284(9) Uani 1 1 d . . . . .
C00P C 0.4734(4) 1.0188(3) 0.7192(2) 0.0310(9) Uani 1 1 d . . . . .
H00P H 0.4320 1.0064 0.7678 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.0691(4) 0.8724(3) 0.6973(2) 0.0281(9) Uani 1 1 d . . . . .
C00R C 0.4591(4) 0.3284(3) 0.9777(2) 0.0286(9) Uani 1 1 d . . . . .
C00S C 0.2446(4) 0.9087(3) 0.5104(2) 0.0276(9) Uani 1 1 d . . . . .
C00T C 0.3700(4) 0.7604(3) 0.8367(2) 0.0291(9) Uani 1 1 d . . . . .
H00T H 0.3579 0.8226 0.8187 0.035 Uiso 1 1 calc R . . . .
C00U C 0.0356(4) 0.9013(3) 0.8187(2) 0.0303(9) Uani 1 1 d . . . . .
C00V C 0.3740(4) 0.6169(3) 0.8515(2) 0.0270(8) Uani 1 1 d . . . . .
C00W C 0.1782(5) 0.5110(3) 0.6949(3) 0.0354(10) Uani 1 1 d . . . . .
C00X C 0.7690(5) 1.2114(3) 0.6094(2) 0.0342(10) Uani 1 1 d . . . . .
H00X H 0.6782 1.2300 0.6080 0.041 Uiso 1 1 calc R . . . .
C00Y C 0.5922(4) 1.0548(3) 0.6909(2) 0.0290(9) Uani 1 1 d . . . . .
H00Y H 0.6479 1.0723 0.7164 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.3353(4) 0.7076(3) 0.8038(2) 0.0310(9) Uani 1 1 d . . . . .
H00Z H 0.2944 0.7261 0.7592 0.037 Uiso 1 1 calc R . . . .
C010 C 0.3507(4) 0.5370(3) 0.8390(2) 0.0294(9) Uani 1 1 d . . . . .
C011 C 0.4033(4) 0.2988(3) 0.9295(3) 0.0310(9) Uani 1 1 d . . . . .
H011 H 0.3998 0.2399 0.9345 0.037 Uiso 1 1 calc R . . . .
C012 C 0.3538(4) 0.3764(3) 0.8721(3) 0.0317(9) Uani 1 1 d . . . . .
C013 C 0.5709(5) 0.8774(3) 0.9208(3) 0.0334(10) Uani 1 1 d . . . . .
H013 H 0.6564 0.8507 0.9152 0.040 Uiso 1 1 calc R . . . .
C014 C 0.2559(5) 0.4831(3) 0.7620(3) 0.0330(10) Uani 1 1 d . . . . .
C015 C -0.0480(5) 0.8190(3) 0.7174(2) 0.0329(9) Uani 1 1 d . . . . .
C016 C 0.3338(5) 0.8671(3) 0.9502(3) 0.0361(10) Uani 1 1 d . . . . .
H016 H 0.2602 0.8334 0.9642 0.043 Uiso 1 1 calc R . . . .
C017 C 0.2679(5) 0.3161(3) 0.7876(3) 0.0367(10) Uani 1 1 d . . . . .
C018 C 0.5524(6) 0.9683(3) 0.9090(3) 0.0422(11) Uani 1 1 d . . . . .
H018 H 0.6257 1.0024 0.8946 0.051 Uiso 1 1 calc R . . . .
C019 C -0.0074(5) 0.9790(3) 0.8333(3) 0.0387(11) Uani 1 1 d . . . . .
H019 H 0.0072 1.0349 0.7961 0.046 Uiso 1 1 calc R . . . .
C01A C -0.0531(5) 0.8139(4) 0.9444(3) 0.0416(11) Uani 1 1 d . . . . .
H01A H -0.0695 0.7584 0.9816 0.050 Uiso 1 1 calc R . . . .
C01B C 0.2891(4) 0.3931(3) 0.8068(3) 0.0325(9) Uani 1 1 d . . . . .
C01C C -0.1767(5) 0.8558(4) 0.7320(3) 0.0389(11) Uani 1 1 d . . . . .
H01C H -0.1891 0.9153 0.7275 0.047 Uiso 1 1 calc R . . . .
C01D C 0.8523(6) 1.2559(3) 0.6312(3) 0.0418(11) Uani 1 1 d . . . . .
H01D H 0.8173 1.3040 0.6445 0.050 Uiso 1 1 calc R . . . .
C01E C 0.9545(5) 1.1116(3) 0.5925(3) 0.0356(10) Uani 1 1 d . . . . .
H01E H 0.9892 1.0633 0.5793 0.043 Uiso 1 1 calc R . . . .
C01F C 0.4254(6) 1.0079(3) 0.9188(3) 0.0427(12) Uani 1 1 d . . . . .
H01F H 0.4134 1.0680 0.9122 0.051 Uiso 1 1 calc R . . . .
C01G C 0.1941(5) 0.2481(3) 0.8376(3) 0.0395(11) Uani 1 1 d . . . . .
H01G H 0.1557 0.2519 0.8829 0.047 Uiso 1 1 calc R . . . .
C01H C 0.0112(5) 0.8183(3) 0.8755(3) 0.0354(10) Uani 1 1 d . . . . .
H01H H 0.0383 0.7660 0.8669 0.043 Uiso 1 1 calc R . . . .
C01I C 1.0373(5) 1.1555(4) 0.6149(3) 0.0440(12) Uani 1 1 d . . . . .
H01I H 1.1276 1.1358 0.6177 0.053 Uiso 1 1 calc R . . . .
C01J C -0.0936(6) 0.8907(4) 0.9593(3) 0.0461(12) Uani 1 1 d . . . . .
H01J H -0.1350 0.8869 1.0064 0.055 Uiso 1 1 calc R . . . .
C01K C 0.2358(5) 0.1667(3) 0.7569(3) 0.0463(13) Uani 1 1 d . . . . .
H01K H 0.2251 0.1168 0.7465 0.056 Uiso 1 1 calc R . . . .
C01L C 0.3169(6) 0.9576(3) 0.9383(3) 0.0444(12) Uani 1 1 d . . . . .
H01L H 0.2313 0.9845 0.9435 0.053 Uiso 1 1 calc R . . . .
C01M C 0.0749(5) 0.4638(3) 0.6927(3) 0.0424(11) Uani 1 1 d . . . . .
H01M H 0.0525 0.4130 0.7343 0.051 Uiso 1 1 calc R . . . .
C01N C 0.2067(6) 0.5876(4) 0.6327(3) 0.0443(12) Uani 1 1 d . . . . .
H01N H 0.2739 0.6210 0.6336 0.053 Uiso 1 1 calc R . . . .
C01O C -0.0713(6) 0.9729(4) 0.9029(3) 0.0438(12) Uani 1 1 d . . . . .
H01O H -0.0997 1.0249 0.9119 0.053 Uiso 1 1 calc R . . . .
C01P C 0.1761(6) 0.1749(3) 0.8220(3) 0.0447(12) Uani 1 1 d . . . . .
H01P H 0.1233 0.1310 0.8557 0.054 Uiso 1 1 calc R . . . .
N01Q N 0.4039(5) 1.1521(3) 0.4410(3) 0.0554(12) Uani 1 1 d . . . . .
C01S C 0.3266(5) 0.3070(4) 0.7217(3) 0.0455(12) Uani 1 1 d . . . . .
H01S H 0.3768 0.3516 0.6868 0.055 Uiso 1 1 calc R . . . .
C01T C -0.2847(5) 0.8056(4) 0.7529(3) 0.0514(13) Uani 1 1 d . . . . .
H01T H -0.3694 0.8309 0.7627 0.062 Uiso 1 1 calc R . . . .
C01U C -0.0327(6) 0.7314(4) 0.7232(4) 0.0565(15) Uani 1 1 d . . . . .
H01U H 0.0515 0.7060 0.7126 0.068 Uiso 1 1 calc R . . . .
C01V C 0.0045(6) 0.4912(4) 0.6296(3) 0.0492(13) Uani 1 1 d . . . . .
H01V H -0.0655 0.4593 0.6294 0.059 Uiso 1 1 calc R . . . .
C01W C 0.1380(7) 0.6153(4) 0.5696(3) 0.0547(14) Uani 1 1 d . . . . .
H01W H 0.1584 0.6672 0.5288 0.066 Uiso 1 1 calc R . . . .
C01X C 0.3110(6) 0.2319(4) 0.7075(4) 0.0530(14) Uani 1 1 d . . . . .
H01X H 0.3526 0.2259 0.6635 0.064 Uiso 1 1 calc R . . . .
N01Y N 0.2721(5) 0.4965(4) 1.0575(3) 0.0592(13) Uani 1 1 d . . . . .
C01Z C 0.0382(7) 0.5660(4) 0.5667(3) 0.0560(15) Uani 1 1 d . . . . .
H01Z H -0.0054 0.5828 0.5232 0.067 Uiso 1 1 calc R . . . .
C020 C 0.4779(6) 1.2213(4) 0.4040(4) 0.0575(15) Uani 1 1 d . . . . .
H020 H 0.5694 1.2086 0.3952 0.069 Uiso 1 1 calc R . . . .
C022 C 0.2750(6) 1.1711(4) 0.4532(4) 0.0576(15) Uani 1 1 d . . . . .
H022 H 0.2211 1.1240 0.4774 0.069 Uiso 1 1 calc R . . . .
C023 C -0.2677(7) 0.7180(5) 0.7593(4) 0.0694(19) Uani 1 1 d . . . . .
H023 H -0.3411 0.6841 0.7735 0.083 Uiso 1 1 calc R . . . .
C024 C -0.1435(8) 0.6800(5) 0.7449(6) 0.081(2) Uani 1 1 d . . . . .
H024 H -0.1326 0.6205 0.7494 0.097 Uiso 1 1 calc R . . . .
C025 C 0.2138(8) 0.5618(6) 1.0768(5) 0.076(2) Uani 1 1 d . . . . .
H025 H 0.2675 0.6042 1.0766 0.091 Uiso 1 1 calc R . . . .
C026 C 0.4300(9) 1.3086(5) 0.3783(6) 0.086(2) Uani 1 1 d . . . . .
H026 H 0.4849 1.3544 0.3511 0.104 Uiso 1 1 calc R . . . .
C027 C 0.0813(8) 0.5727(6) 1.0971(6) 0.083(2) Uani 1 1 d . . . . .
H027 H 0.0458 0.6230 1.1072 0.100 Uiso 1 1 calc R . . . .
C028 C 0.1910(8) 0.4346(6) 1.0616(5) 0.080(2) Uani 1 1 d . . . . .
H028 H 0.2299 0.3858 1.0501 0.096 Uiso 1 1 calc R . . . .
C029 C 0.2150(8) 1.2573(6) 0.4321(6) 0.091(3) Uani 1 1 d . . . . .
H029 H 0.1235 1.2677 0.4431 0.109 Uiso 1 1 calc R . . . .
C02A C 0.2911(10) 1.3258(6) 0.3952(7) 0.107(4) Uani 1 1 d . . . . .
H02A H 0.2527 1.3844 0.3809 0.129 Uiso 1 1 calc R . . . .
C02B C 0.0018(9) 0.5105(8) 1.1024(6) 0.098(3) Uani 1 1 d . . . . .
H02B H -0.0883 0.5145 1.1195 0.118 Uiso 1 1 calc R . . . .
C02D C 0.0591(10) 0.4380(7) 1.0811(8) 0.112(4) Uani 1 1 d . . . . .
H02D H 0.0071 0.3951 1.0807 0.134 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6167(2) 1.20302(16) 0.80459(14) 0.0893(6) Uani 1 1 d . . . . .
C4 C 0.9879(5) 1.2293(4) 0.6336(3) 0.0443(12) Uani 1 1 d . . . . .
H4 H 1.0447 1.2599 0.6473 0.053 Uiso 1 1 calc R . . . .
Cl0A Cl 0.8630(2) 1.24732(19) 0.83518(17) 0.1034(8) Uani 1 1 d . . . . .
Cl2 Cl 0.6696(3) 1.38739(17) 0.76121(18) 0.1093(8) Uani 1 1 d . . . . .
C2 C 0.6933(9) 1.2781(6) 0.8273(6) 0.086(2) Uani 1 1 d . . . . .
H2 H 0.6517 1.2774 0.8764 0.103 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N007 1.997(3) 2_667 ?
Zn01 N007 1.997(3) . ?
Zn01 N008 2.093(3) . ?
Zn01 N008 2.093(3) 2_667 ?
Zn01 N01Y 2.418(5) 2_667 ?
Zn01 N01Y 2.419(5) . ?
Zn02 N006 2.098(3) . ?
Zn02 N006 2.098(3) 2_676 ?
Zn02 N00A 2.026(3) 2_676 ?
Zn02 N00A 2.026(3) . ?
Zn02 N01Q 2.421(5) 2_676 ?
Zn02 N01Q 2.421(5) . ?
N006 C00G 1.318(5) . ?
N006 C00L 1.399(6) . ?
N007 C00J 1.370(6) . ?
N007 C00R 1.376(5) . ?
N008 C00F 1.403(6) . ?
N008 C00V 1.334(6) . ?
N009 C00C 1.346(5) . ?
N009 C00O 1.347(6) . ?
N00A C00N 1.362(6) . ?
N00A C00S 1.370(6) . ?
N00B C010 1.345(6) . ?
N00B C014 1.355(6) . ?
C00C C00G 1.455(6) . ?
C00C C00N 1.398(6) . ?
C00D C00I 1.505(6) . ?
C00D C013 1.385(7) . ?
C00D C016 1.387(7) . ?
C00E C00H 1.400(6) . ?
C00E C00N 1.434(6) . ?
C00E C00Q 1.422(6) . ?
C00F C00I 1.364(6) . ?
C00F C00T 1.454(6) . ?
C00G C00P 1.448(6) . ?
C00H H00H 0.9300 . ?
C00H C00S 1.418(6) . ?
C00I C00R 1.446(6) 2_667 ?
C00J C010 1.406(6) . ?
C00J C012 1.418(6) . ?
C00K C00L 1.385(6) . ?
C00K C00M 1.506(6) . ?
C00K C00S 1.441(6) 2_676 ?
C00L C00Y 1.446(6) . ?
C00M C00X 1.384(7) . ?
C00M C01E 1.389(7) . ?
C00O C00Q 1.396(6) . ?
C00O C00U 1.490(6) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.358(7) . ?
C00Q C015 1.480(6) . ?
C00R C00I 1.446(6) 2_667 ?
C00R C011 1.405(6) . ?
C00S C00K 1.442(6) 2_676 ?
C00T H00T 0.9300 . ?
C00T C00Z 1.351(6) . ?
C00U C019 1.402(7) . ?
C00U C01H 1.398(7) . ?
C00V C00Z 1.441(6) . ?
C00V C010 1.463(6) . ?
C00W C014 1.491(6) . ?
C00W C01M 1.388(7) . ?
C00W C01N 1.387(7) . ?
C00X H00X 0.9300 . ?
C00X C01D 1.378(7) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.405(6) . ?
C012 C01B 1.415(6) . ?
C013 H013 0.9300 . ?
C013 C018 1.397(7) . ?
C014 C01B 1.406(7) . ?
C015 C01C 1.403(7) . ?
C015 C01U 1.376(7) . ?
C016 H016 0.9300 . ?
C016 C01L 1.390(7) . ?
C017 C01B 1.484(6) . ?
C017 C01G 1.380(7) . ?
C017 C01S 1.383(8) . ?
C018 H018 0.9300 . ?
C018 C01F 1.384(8) . ?
C019 H019 0.9300 . ?
C019 C01O 1.382(7) . ?
C01A H01A 0.9300 . ?
C01A C01H 1.379(7) . ?
C01A C01J 1.387(8) . ?
C01C H01C 0.9300 . ?
C01C C01T 1.372(8) . ?
C01D H01D 0.9300 . ?
C01D C4 1.385(8) . ?
C01E H01E 0.9300 . ?
C01E C01I 1.375(7) . ?
C01F H01F 0.9300 . ?
C01F C01L 1.378(8) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.375(7) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C4 1.397(8) . ?
C01J H01J 0.9300 . ?
C01J C01O 1.382(8) . ?
C01K H01K 0.9300 . ?
C01K C01P 1.365(9) . ?
C01K C01X 1.358(9) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01V 1.387(7) . ?
C01N H01N 0.9300 . ?
C01N C01W 1.375(8) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
N01Q C020 1.339(8) . ?
N01Q C022 1.313(8) . ?
C01S H01S 0.9300 . ?
C01S C01X 1.382(8) . ?
C01T H01T 0.9300 . ?
C01T C023 1.372(9) . ?
C01U H01U 0.9300 . ?
C01U C024 1.406(9) . ?
C01V H01V 0.9300 . ?
C01V C01Z 1.388(9) . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.387(9) . ?
C01X H01X 0.9300 . ?
N01Y C025 1.305(9) . ?
N01Y C028 1.352(10) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C026 1.356(10) . ?
C022 H022 0.9300 . ?
C022 C029 1.380(10) . ?
C023 H023 0.9300 . ?
C023 C024 1.370(11) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C025 C027 1.355(11) . ?
C026 H026 0.9300 . ?
C026 C02A 1.416(13) . ?
C027 H027 0.9300 . ?
C027 C02B 1.337(13) . ?
C028 H028 0.9300 . ?
C028 C02D 1.338(13) . ?
C029 H029 0.9300 . ?
C029 C02A 1.344(13) . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02B C02D 1.425(14) . ?
C02D H02D 0.9300 . ?
Cl1 C2 1.743(9) . ?
C4 H4 0.9300 . ?
Cl0A C2 1.736(10) . ?
Cl2 C2 1.750(10) . ?
C2 H2 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
N007 Zn01 N007 180.00(18) 2_667 . ?
N007 Zn01 N008 90.86(14) 2_667 2_667 ?
N007 Zn01 N008 89.14(14) 2_667 . ?
N007 Zn01 N008 89.14(14) . 2_667 ?
N007 Zn01 N008 90.86(14) . . ?
N007 Zn01 N01Y 86.05(17) 2_667 2_667 ?
N007 Zn01 N01Y 93.95(17) . 2_667 ?
N007 Zn01 N01Y 86.05(17) . . ?
N007 Zn01 N01Y 93.95(17) 2_667 . ?
N008 Zn01 N008 180.0 . 2_667 ?
N008 Zn01 N01Y 93.52(17) . 2_667 ?
N008 Zn01 N01Y 86.48(17) 2_667 2_667 ?
N008 Zn01 N01Y 86.48(17) . . ?
N008 Zn01 N01Y 93.52(17) 2_667 . ?
N01Y Zn01 N01Y 180.00(11) 2_667 . ?
N006 Zn02 N006 180.00(4) 2_676 . ?
N006 Zn02 N01Q 91.71(16) 2_676 . ?
N006 Zn02 N01Q 88.29(16) . . ?
N006 Zn02 N01Q 91.71(16) . 2_676 ?
N006 Zn02 N01Q 88.29(16) 2_676 2_676 ?
N00A Zn02 N006 91.56(14) . . ?
N00A Zn02 N006 88.45(14) 2_676 . ?
N00A Zn02 N006 91.55(14) 2_676 2_676 ?
N00A Zn02 N006 88.44(14) . 2_676 ?
N00A Zn02 N00A 180.0 2_676 . ?
N00A Zn02 N01Q 93.53(16) . . ?
N00A Zn02 N01Q 86.47(16) . 2_676 ?
N00A Zn02 N01Q 86.47(16) 2_676 . ?
N00A Zn02 N01Q 93.53(16) 2_676 2_676 ?
N01Q Zn02 N01Q 180.0 . 2_676 ?
C00G N006 Zn02 126.7(3) . . ?
C00G N006 C00L 106.8(3) . . ?
C00L N006 Zn02 126.1(3) . . ?
C00J N007 Zn01 124.7(3) . . ?
C00J N007 C00R 105.0(3) . . ?
C00R N007 Zn01 130.2(3) . . ?
C00F N008 Zn01 125.6(3) . . ?
C00V N008 Zn01 128.0(3) . . ?
C00V N008 C00F 106.3(3) . . ?
C00C N009 C00O 120.2(4) . . ?
C00N N00A Zn02 122.7(3) . . ?
C00N N00A C00S 106.4(3) . . ?
C00S N00A Zn02 129.9(3) . . ?
C010 N00B C014 120.6(4) . . ?
N009 C00C C00G 115.3(4) . . ?
N009 C00C C00N 120.6(4) . . ?
C00N C00C C00G 124.0(4) . . ?
C013 C00D C00I 120.8(4) . . ?
C013 C00D C016 120.1(4) . . ?
C016 C00D C00I 119.1(4) . . ?
C00H C00E C00N 106.0(4) . . ?
C00H C00E C00Q 135.1(4) . . ?
C00Q C00E C00N 118.8(4) . . ?
N008 C00F C00T 108.3(4) . . ?
C00I C00F N008 125.6(4) . . ?
C00I C00F C00T 126.1(4) . . ?
N006 C00G C00C 124.1(4) . . ?
N006 C00G C00P 111.6(4) . . ?
C00P C00G C00C 124.3(4) . . ?
C00E C00H H00H 127.0 . . ?
C00E C00H C00S 106.1(4) . . ?
C00S C00H H00H 127.0 . . ?
C00F C00I C00D 117.5(4) . . ?
C00F C00I C00R 126.3(4) . 2_667 ?
C00R C00I C00D 116.1(4) 2_667 . ?
N007 C00J C010 129.5(4) . . ?
N007 C00J C012 111.4(4) . . ?
C010 C00J C012 119.1(4) . . ?
C00L C00K C00M 116.5(4) . . ?
C00L C00K C00S 125.7(4) . 2_676 ?
C00S C00K C00M 117.8(4) 2_676 . ?
N006 C00L C00Y 108.5(4) . . ?
C00K C00L N006 125.4(4) . . ?
C00K C00L C00Y 126.1(4) . . ?
C00X C00M C00K 119.1(4) . . ?
C00X C00M C01E 119.2(4) . . ?
C01E C00M C00K 121.7(4) . . ?
N00A C00N C00C 130.2(4) . . ?
N00A C00N C00E 110.5(4) . . ?
C00C C00N C00E 119.3(4) . . ?
N009 C00O C00Q 124.0(4) . . ?
N009 C00O C00U 113.1(4) . . ?
C00Q C00O C00U 122.9(4) . . ?
C00G C00P H00P 127.0 . . ?
C00Y C00P C00G 106.0(4) . . ?
C00Y C00P H00P 127.0 . . ?
C00E C00Q C015 120.2(4) . . ?
C00O C00Q C00E 116.6(4) . . ?
C00O C00Q C015 123.2(4) . . ?
N007 C00R C00I 123.0(4) . 2_667 ?
N007 C00R C011 111.8(4) . . ?
C011 C00R C00I 125.2(4) . 2_667 ?
N00A C00S C00H 111.0(4) . . ?
N00A C00S C00K 123.4(4) . 2_676 ?
C00H C00S C00K 125.5(4) . 2_676 ?
C00F C00T H00T 126.3 . . ?
C00Z C00T C00F 107.3(4) . . ?
C00Z C00T H00T 126.3 . . ?
C019 C00U C00O 119.1(4) . . ?
C01H C00U C00O 122.3(4) . . ?
C01H C00U C019 118.6(4) . . ?
N008 C00V C00Z 111.7(4) . . ?
N008 C00V C010 123.1(4) . . ?
C00Z C00V C010 125.2(4) . . ?
C01M C00W C014 122.4(4) . . ?
C01N C00W C014 119.8(4) . . ?
C01N C00W C01M 117.8(4) . . ?
C00M C00X H00X 119.6 . . ?
C01D C00X C00M 120.7(5) . . ?
C01D C00X H00X 119.6 . . ?
C00L C00Y H00Y 126.5 . . ?
C00P C00Y C00L 107.1(4) . . ?
C00P C00Y H00Y 126.5 . . ?
C00T C00Z C00V 106.4(4) . . ?
C00T C00Z H00Z 126.8 . . ?
C00V C00Z H00Z 126.8 . . ?
N00B C010 C00J 120.8(4) . . ?
N00B C010 C00V 115.4(4) . . ?
C00J C010 C00V 123.7(4) . . ?
C00R C011 H011 127.0 . . ?
C00R C011 C012 106.0(4) . . ?
C012 C011 H011 127.0 . . ?
C011 C012 C00J 105.8(4) . . ?
C011 C012 C01B 134.5(4) . . ?
C01B C012 C00J 119.7(4) . . ?
C00D C013 H013 120.1 . . ?
C00D C013 C018 119.7(4) . . ?
C018 C013 H013 120.1 . . ?
N00B C014 C00W 114.1(4) . . ?
N00B C014 C01B 122.8(4) . . ?
C01B C014 C00W 123.0(4) . . ?
C01C C015 C00Q 121.0(4) . . ?
C01U C015 C00Q 120.6(4) . . ?
C01U C015 C01C 118.3(5) . . ?
C00D C016 H016 120.2 . . ?
C00D C016 C01L 119.6(5) . . ?
C01L C016 H016 120.2 . . ?
C01G C017 C01B 120.5(5) . . ?
C01G C017 C01S 117.6(5) . . ?
C01S C017 C01B 121.8(5) . . ?
C013 C018 H018 119.9 . . ?
C01F C018 C013 120.2(5) . . ?
C01F C018 H018 119.9 . . ?
C00U C019 H019 119.9 . . ?
C01O C019 C00U 120.2(5) . . ?
C01O C019 H019 119.9 . . ?
C01H C01A H01A 119.3 . . ?
C01H C01A C01J 121.3(5) . . ?
C01J C01A H01A 119.3 . . ?
C012 C01B C017 118.6(4) . . ?
C014 C01B C012 116.9(4) . . ?
C014 C01B C017 124.4(4) . . ?
C015 C01C H01C 119.5 . . ?
C01T C01C C015 121.1(5) . . ?
C01T C01C H01C 119.5 . . ?
C00X C01D H01D 119.8 . . ?
C00X C01D C4 120.5(5) . . ?
C4 C01D H01D 119.8 . . ?
C00M C01E H01E 120.0 . . ?
C01I C01E C00M 120.0(5) . . ?
C01I C01E H01E 120.0 . . ?
C018 C01F H01F 120.2 . . ?
C01L C01F C018 119.6(4) . . ?
C01L C01F H01F 120.2 . . ?
C017 C01G H01G 119.2 . . ?
C01P C01G C017 121.6(5) . . ?
C01P C01G H01G 119.2 . . ?
C00U C01H H01H 119.9 . . ?
C01A C01H C00U 120.1(4) . . ?
C01A C01H H01H 119.9 . . ?
C01E C01I H01I 119.5 . . ?
C01E C01I C4 121.0(5) . . ?
C4 C01I H01I 119.5 . . ?
C01A C01J H01J 120.7 . . ?
C01O C01J C01A 118.7(5) . . ?
C01O C01J H01J 120.7 . . ?
C01P C01K H01K 120.2 . . ?
C01X C01K H01K 120.2 . . ?
C01X C01K C01P 119.6(5) . . ?
C016 C01L H01L 119.6 . . ?
C01F C01L C016 120.8(5) . . ?
C01F C01L H01L 119.6 . . ?
C00W C01M H01M 119.4 . . ?
C01V C01M C00W 121.2(5) . . ?
C01V C01M H01M 119.4 . . ?
C00W C01N H01N 119.2 . . ?
C01W C01N C00W 121.6(5) . . ?
C01W C01N H01N 119.2 . . ?
C019 C01O C01J 121.1(5) . . ?
C019 C01O H01O 119.5 . . ?
C01J C01O H01O 119.5 . . ?
C01G C01P H01P 120.0 . . ?
C01K C01P C01G 119.9(5) . . ?
C01K C01P H01P 120.0 . . ?
C020 N01Q Zn02 123.1(4) . . ?
C022 N01Q Zn02 119.6(4) . . ?
C022 N01Q C020 116.7(5) . . ?
C017 C01S H01S 119.8 . . ?
C017 C01S C01X 120.3(5) . . ?
C01X C01S H01S 119.8 . . ?
C01C C01T H01T 120.0 . . ?
C023 C01T C01C 120.0(5) . . ?
C023 C01T H01T 120.0 . . ?
C015 C01U H01U 119.8 . . ?
C015 C01U C024 120.4(5) . . ?
C024 C01U H01U 119.8 . . ?
C01M C01V H01V 120.0 . . ?
C01M C01V C01Z 120.0(5) . . ?
C01Z C01V H01V 120.0 . . ?
C01N C01W H01W 119.9 . . ?
C01N C01W C01Z 120.2(5) . . ?
C01Z C01W H01W 119.9 . . ?
C01K C01X C01S 120.9(5) . . ?
C01K C01X H01X 119.5 . . ?
C01S C01X H01X 119.5 . . ?
C025 N01Y Zn01 121.4(5) . . ?
C025 N01Y C028 115.2(6) . . ?
C028 N01Y Zn01 122.7(4) . . ?
C01V C01Z H01Z 120.5 . . ?
C01W C01Z C01V 119.0(5) . . ?
C01W C01Z H01Z 120.5 . . ?
N01Q C020 H020 117.4 . . ?
N01Q C020 C026 125.2(7) . . ?
C026 C020 H020 117.4 . . ?
N01Q C022 H022 118.2 . . ?
N01Q C022 C029 123.5(6) . . ?
C029 C022 H022 118.2 . . ?
C01T C023 H023 119.7 . . ?
C024 C023 C01T 120.5(5) . . ?
C024 C023 H023 119.7 . . ?
C01U C024 H024 120.1 . . ?
C023 C024 C01U 119.7(6) . . ?
C023 C024 H024 120.1 . . ?
N01Y C025 H025 117.5 . . ?
N01Y C025 C027 125.1(8) . . ?
C027 C025 H025 117.5 . . ?
C020 C026 H026 122.0 . . ?
C020 C026 C02A 115.9(7) . . ?
C02A C026 H026 122.0 . . ?
C025 C027 H027 120.3 . . ?
C02B C027 C025 119.4(8) . . ?
C02B C027 H027 120.3 . . ?
N01Y C028 H028 117.5 . . ?
C02D C028 N01Y 125.0(8) . . ?
C02D C028 H028 117.5 . . ?
C022 C029 H029 120.6 . . ?
C02A C029 C022 118.8(7) . . ?
C02A C029 H029 120.6 . . ?
C026 C02A H02A 120.1 . . ?
C029 C02A C026 119.8(8) . . ?
C029 C02A H02A 120.1 . . ?
C027 C02B H02B 121.0 . . ?
C027 C02B C02D 118.1(8) . . ?
C02D C02B H02B 121.0 . . ?
C028 C02D C02B 117.0(9) . . ?
C028 C02D H02D 121.5 . . ?
C02B C02D H02D 121.5 . . ?
C01D C4 C01I 118.5(5) . . ?
C01D C4 H4 120.7 . . ?
C01I C4 H4 120.7 . . ?
Cl1 C2 Cl2 111.5(6) . . ?
Cl1 C2 H2 107.9 . . ?
Cl0A C2 Cl1 111.5(5) . . ?
Cl0A C2 Cl2 109.9(5) . . ?
Cl0A C2 H2 107.9 . . ?
Cl2 C2 H2 107.9 . . ?

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 N007 C00J C010 4.7(6) . . . . ?
Zn01 N007 C00J C012 -176.2(3) . . . . ?
Zn01 N007 C00R C00I -3.7(6) . . . 2_667 ?
Zn01 N007 C00R C011 176.6(3) . . . . ?
Zn01 N008 C00F C00I 2.9(6) . . . . ?
Zn01 N008 C00F C00T -178.0(3) . . . . ?
Zn01 N008 C00V C00Z 177.7(3) . . . . ?
Zn01 N008 C00V C010 -0.3(6) . . . . ?
Zn01 N01Y C025 C027 168.1(8) . . . . ?
Zn01 N01Y C028 C02D -168.3(9) . . . . ?
Zn02 N006 C00G C00C -7.7(6) . . . . ?
Zn02 N006 C00G C00P 170.1(3) . . . . ?
Zn02 N006 C00L C00K 9.4(6) . . . . ?
Zn02 N006 C00L C00Y -170.6(3) . . . . ?
Zn02 N00A C00N C00C 8.3(6) . . . . ?
Zn02 N00A C00N C00E -169.1(3) . . . . ?
Zn02 N00A C00S C00H 167.6(3) . . . . ?
Zn02 N00A C00S C00K -10.9(6) . . . 2_676 ?
Zn02 N01Q C020 C026 -171.3(7) . . . . ?
Zn02 N01Q C022 C029 169.4(7) . . . . ?
N006 C00G C00P C00Y 1.9(5) . . . . ?
N006 C00L C00Y C00P -0.8(5) . . . . ?
N007 C00J C010 N00B -179.3(4) . . . . ?
N007 C00J C010 C00V -3.0(7) . . . . ?
N007 C00J C012 C011 -1.0(5) . . . . ?
N007 C00J C012 C01B -179.3(4) . . . . ?
N007 C00R C011 C012 -0.6(5) . . . . ?
N008 C00F C00I C00D -176.8(4) . . . . ?
N008 C00F C00I C00R 0.4(7) . . . 2_667 ?
N008 C00F C00T C00Z 0.9(5) . . . . ?
N008 C00V C00Z C00T -0.4(5) . . . . ?
N008 C00V C010 N00B 177.1(4) . . . . ?
N008 C00V C010 C00J 0.6(7) . . . . ?
N009 C00C C00G N006 -175.5(4) . . . . ?
N009 C00C C00G C00P 6.9(6) . . . . ?
N009 C00C C00N N00A 175.0(4) . . . . ?
N009 C00C C00N C00E -7.7(6) . . . . ?
N009 C00O C00Q C00E -5.1(6) . . . . ?
N009 C00O C00Q C015 174.7(4) . . . . ?
N009 C00O C00U C019 57.8(5) . . . . ?
N009 C00O C00U C01H -120.3(5) . . . . ?
N00B C014 C01B C012 1.9(7) . . . . ?
N00B C014 C01B C017 -174.5(4) . . . . ?
C00C N009 C00O C00Q 3.3(6) . . . . ?
C00C N009 C00O C00U 179.8(4) . . . . ?
C00C C00G C00P C00Y 179.7(4) . . . . ?
C00D C013 C018 C01F 1.2(7) . . . . ?
C00D C016 C01L C01F -1.2(8) . . . . ?
C00E C00H C00S N00A 1.3(5) . . . . ?
C00E C00H C00S C00K 179.7(4) . . . 2_676 ?
C00E C00Q C015 C01C -120.5(5) . . . . ?
C00E C00Q C015 C01U 60.3(6) . . . . ?
C00F N008 C00V C00Z 0.9(5) . . . . ?
C00F N008 C00V C010 -177.1(4) . . . . ?
C00F C00T C00Z C00V -0.3(5) . . . . ?
C00G N006 C00L C00K -178.1(4) . . . . ?
C00G N006 C00L C00Y 1.9(5) . . . . ?
C00G C00C C00N N00A -8.2(7) . . . . ?
C00G C00C C00N C00E 169.1(4) . . . . ?
C00G C00P C00Y C00L -0.6(5) . . . . ?
C00H C00E C00N N00A 0.2(5) . . . . ?
C00H C00E C00N C00C -177.6(4) . . . . ?
C00H C00E C00Q C00O -175.2(5) . . . . ?
C00H C00E C00Q C015 5.0(7) . . . . ?
C00I C00D C013 C018 -179.2(4) . . . . ?
C00I C00D C016 C01L 179.2(4) . . . . ?
C00I C00F C00T C00Z 179.9(4) . . . . ?
C00I C00R C011 C012 179.7(4) 2_667 . . . ?
C00J N007 C00R C00I 179.7(4) . . . 2_667 ?
C00J N007 C00R C011 0.0(5) . . . . ?
C00J C012 C01B C014 -1.5(7) . . . . ?
C00J C012 C01B C017 175.0(4) . . . . ?
C00K C00L C00Y C00P 179.3(4) . . . . ?
C00K C00M C00X C01D -178.3(4) . . . . ?
C00K C00M C01E C01I 178.8(4) . . . . ?
C00L N006 C00G C00C 179.8(4) . . . . ?
C00L N006 C00G C00P -2.4(5) . . . . ?
C00L C00K C00M C00X -57.6(5) . . . . ?
C00L C00K C00M C01E 123.5(5) . . . . ?
C00M C00K C00L N006 171.9(4) . . . . ?
C00M C00K C00L C00Y -8.2(6) . . . . ?
C00M C00X C01D C4 0.1(7) . . . . ?
C00M C01E C01I C4 -1.2(8) . . . . ?
C00N N00A C00S C00H -1.1(5) . . . . ?
C00N N00A C00S C00K -179.6(4) . . . 2_676 ?
C00N C00C C00G N006 7.5(6) . . . . ?
C00N C00C C00G C00P -170.0(4) . . . . ?
C00N C00E C00H C00S -0.9(4) . . . . ?
C00N C00E C00Q C00O 0.6(6) . . . . ?
C00N C00E C00Q C015 -179.3(4) . . . . ?
C00O N009 C00C C00G -173.7(4) . . . . ?
C00O N009 C00C C00N 3.4(6) . . . . ?
C00O C00Q C015 C01C 59.7(6) . . . . ?
C00O C00Q C015 C01U -119.5(6) . . . . ?
C00O C00U C019 C01O -177.5(5) . . . . ?
C00O C00U C01H C01A 177.6(4) . . . . ?
C00Q C00E C00H C00S 175.2(5) . . . . ?
C00Q C00E C00N N00A -176.7(4) . . . . ?
C00Q C00E C00N C00C 5.6(6) . . . . ?
C00Q C00O C00U C019 -125.7(5) . . . . ?
C00Q C00O C00U C01H 56.2(6) . . . . ?
C00Q C015 C01C C01T -178.0(5) . . . . ?
C00Q C015 C01U C024 177.8(7) . . . . ?
C00R N007 C00J C010 -178.4(4) . . . . ?
C00R N007 C00J C012 0.7(5) . . . . ?
C00R C011 C012 C00J 0.9(5) . . . . ?
C00R C011 C012 C01B 178.9(5) . . . . ?
C00S N00A C00N C00C 178.0(4) . . . . ?
C00S N00A C00N C00E 0.6(5) . . . . ?
C00S C00K C00L N006 -7.0(7) 2_676 . . . ?
C00S C00K C00L C00Y 173.0(4) 2_676 . . . ?
C00S C00K C00M C00X 121.4(4) 2_676 . . . ?
C00S C00K C00M C01E -57.6(6) 2_676 . . . ?
C00T C00F C00I C00D 4.3(6) . . . . ?
C00T C00F C00I C00R -178.5(4) . . . 2_667 ?
C00U C00O C00Q C00E 178.7(4) . . . . ?
C00U C00O C00Q C015 -1.5(7) . . . . ?
C00U C019 C01O C01J 0.3(8) . . . . ?
C00V N008 C00F C00I 179.8(4) . . . . ?
C00V N008 C00F C00T -1.1(4) . . . . ?
C00W C014 C01B C012 -175.1(4) . . . . ?
C00W C014 C01B C017 8.6(7) . . . . ?
C00W C01M C01V C01Z 1.1(9) . . . . ?
C00W C01N C01W C01Z -0.7(10) . . . . ?
C00X C00M C01E C01I -0.2(7) . . . . ?
C00X C01D C4 C01I -1.4(8) . . . . ?
C00Z C00V C010 N00B -0.7(6) . . . . ?
C00Z C00V C010 C00J -177.2(4) . . . . ?
C010 N00B C014 C00W 176.8(4) . . . . ?
C010 N00B C014 C01B -0.4(7) . . . . ?
C010 C00J C012 C011 178.2(4) . . . . ?
C010 C00J C012 C01B -0.1(6) . . . . ?
C010 C00V C00Z C00T 177.6(4) . . . . ?
C011 C012 C01B C014 -179.2(5) . . . . ?
C011 C012 C01B C017 -2.6(8) . . . . ?
C012 C00J C010 N00B 1.6(6) . . . . ?
C012 C00J C010 C00V 177.9(4) . . . . ?
C013 C00D C00I C00F -112.5(5) . . . . ?
C013 C00D C00I C00R 70.0(5) . . . 2_667 ?
C013 C00D C016 C01L 0.7(7) . . . . ?
C013 C018 C01F C01L -1.7(8) . . . . ?
C014 N00B C010 C00J -1.4(7) . . . . ?
C014 N00B C010 C00V -178.0(4) . . . . ?
C014 C00W C01M C01V -179.9(5) . . . . ?
C014 C00W C01N C01W 179.6(5) . . . . ?
C015 C01C C01T C023 -0.4(9) . . . . ?
C015 C01U C024 C023 0.9(13) . . . . ?
C016 C00D C00I C00F 69.1(6) . . . . ?
C016 C00D C00I C00R -108.4(5) . . . 2_667 ?
C016 C00D C013 C018 -0.8(7) . . . . ?
C017 C01G C01P C01K 2.4(8) . . . . ?
C017 C01S C01X C01K 1.4(9) . . . . ?
C018 C01F C01L C016 1.7(8) . . . . ?
C019 C00U C01H C01A -0.5(7) . . . . ?
C01A C01J C01O C019 -1.3(9) . . . . ?
C01B C017 C01G C01P -178.2(5) . . . . ?
C01B C017 C01S C01X 176.3(5) . . . . ?
C01C C015 C01U C024 -1.4(10) . . . . ?
C01C C01T C023 C024 -0.1(12) . . . . ?
C01E C00M C00X C01D 0.7(7) . . . . ?
C01E C01I C4 C01D 1.9(8) . . . . ?
C01G C017 C01B C012 59.2(6) . . . . ?
C01G C017 C01B C014 -124.5(5) . . . . ?
C01G C017 C01S C01X -0.1(8) . . . . ?
C01H C00U C019 C01O 0.6(7) . . . . ?
C01H C01A C01J C01O 1.5(8) . . . . ?
C01J C01A C01H C00U -0.6(8) . . . . ?
C01M C00W C014 N00B -140.8(5) . . . . ?
C01M C00W C014 C01B 36.3(7) . . . . ?
C01M C00W C01N C01W -1.7(9) . . . . ?
C01M C01V C01Z C01W -3.5(10) . . . . ?
C01N C00W C014 N00B 37.7(7) . . . . ?
C01N C00W C014 C01B -145.1(5) . . . . ?
C01N C00W C01M C01V 1.5(8) . . . . ?
C01N C01W C01Z C01V 3.3(10) . . . . ?
C01P C01K C01X C01S -0.8(8) . . . . ?
N01Q C020 C026 C02A 2.5(14) . . . . ?
N01Q C022 C029 C02A 1.8(16) . . . . ?
C01S C017 C01B C012 -117.0(5) . . . . ?
C01S C017 C01B C014 59.3(7) . . . . ?
C01S C017 C01G C01P -1.8(7) . . . . ?
C01T C023 C024 C01U -0.2(14) . . . . ?
C01U C015 C01C C01T 1.2(8) . . . . ?
C01X C01K C01P C01G -1.0(8) . . . . ?
N01Y C025 C027 C02B 3.9(16) . . . . ?
N01Y C028 C02D C02B -3.2(18) . . . . ?
C020 N01Q C022 C029 -2.0(11) . . . . ?
C020 C026 C02A C029 -2.5(17) . . . . ?
C022 N01Q C020 C026 -0.3(11) . . . . ?
C022 C029 C02A C026 0.6(18) . . . . ?
C025 N01Y C028 C02D 2.3(15) . . . . ?
C025 C027 C02B C02D -4.5(17) . . . . ?
C027 C02B C02D C028 4.1(18) . . . . ?
C028 N01Y C025 C027 -2.6(13) . . . . ?

_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 0.500 0.500 0.500 209.3 56.7 ?

_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_lcm-386
_database_code_depnum_ccdc_archive 'CCDC 1857684'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 N6 O2 Zn'
_chemical_formula_sum            'C34 H24 N6 O2 Zn'
_chemical_formula_weight         613.96
_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      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                   11.1672(4)
_cell_length_b                   27.7657(7)
_cell_length_c                   9.6241(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.758(4)
_cell_angle_gamma                90
_cell_volume                     2709.82(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    296.4(5)
_cell_measurement_theta_max      72.8410
_cell_measurement_theta_min      4.6090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull blackish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7639
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.852
_diffrn_reflns_theta_min         4.642
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.4(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    6.99    --  -36.54 -57.00  30.00   84
  2  ω    -53.00  31.00   1.00    6.99    --  -36.54  57.00  30.00   84
  3  ω   -104.00 -20.00   1.00    6.99    --  -36.54 -57.00 -90.00   84
  4  ω      1.00  75.00   1.00    6.99    --   36.54 -99.00  60.00   74
  5  ω     23.00  90.00   1.00    6.99    --   36.54-125.00-120.00   67
  6  ω     82.00 176.00   1.00   27.96    --  108.71  77.00  60.00   94
  7  ω     39.00 109.00   1.00   27.96    --  108.71 -94.00-180.00   70
  8  ω     40.00 126.00   1.00   27.96    --  108.71 -45.00 -90.00   86
  9  ω     91.00 176.00   1.00   27.96    --  108.71  61.00  30.00   85
 10  ω     39.00 109.00   1.00   27.96    --  108.71 -94.00 120.00   70
 11  ω    100.00 178.00   1.00   27.96    --  108.71 111.00-120.00   78
 12  ω    100.00 178.00   1.00   27.96    --  108.71 111.00 120.00   78
 13  ω     39.00 115.00   1.00   27.96    --  108.71-111.00 -60.00   76
 14  ω     41.00 135.00   1.00   27.96    --  108.71 -77.00 -60.00   94
 15  ω   -104.00 -38.00   1.00    6.99    --  -36.54 -77.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0089931000
_diffrn_orient_matrix_UB_12      0.0545354000
_diffrn_orient_matrix_UB_13      -0.0322667000
_diffrn_orient_matrix_UB_21      -0.1514025000
_diffrn_orient_matrix_UB_22      -0.0037519000
_diffrn_orient_matrix_UB_23      -0.0810510000
_diffrn_orient_matrix_UB_31      -0.0087300000
_diffrn_orient_matrix_UB_32      0.0094911000
_diffrn_orient_matrix_UB_33      0.1532108000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2233
_reflns_number_total             2670
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.047
_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)+(0.1317P)²+2.4419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1856
_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. Rigid bond restraints
 C00B, N005
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C00B \\sim N005: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
4.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn01 Zn 0.5000 0.45445(2) 0.7500 0.0411(3) Uani 1 2 d S T P . .
N002 N 0.6035(2) 0.50621(9) 0.6954(3) 0.0346(5) Uani 1 1 d . . . . .
N003 N 0.6115(2) 0.40239(9) 0.7060(3) 0.0380(5) Uani 1 1 d . . . . .
O004 O 0.8971(3) 0.41969(10) 0.5498(4) 0.0632(7) Uani 1 1 d . . . . .
N005 N 0.8336(3) 0.46066(11) 0.5617(4) 0.0478(6) Uani 1 1 d . U . . .
C006 C 0.5000 0.57839(14) 0.7500 0.0351(8) Uani 1 2 d S T P . .
C007 C 0.5763(3) 0.55573(10) 0.6855(3) 0.0353(6) Uani 1 1 d . . . . .
C008 C 0.6428(3) 0.57816(11) 0.6041(3) 0.0398(6) Uani 1 1 d . . . . .
H008 H 0.6408 0.6108 0.5810 0.048 Uiso 1 1 calc R . . . .
C009 C 0.7091(3) 0.54352(11) 0.5666(4) 0.0421(7) Uani 1 1 d . . . . .
H009 H 0.7601 0.5476 0.5119 0.050 Uiso 1 1 calc R . . . .
C00A C 0.6857(3) 0.49960(11) 0.6272(3) 0.0357(6) Uani 1 1 d . . . . .
C00B C 0.7495(3) 0.45358(11) 0.6235(4) 0.0446(6) Uani 1 1 d . U . . .
C00C C 0.5000 0.63264(15) 0.7500 0.0413(9) Uani 1 2 d S T P . .
C00D C 0.6062(3) 0.35351(11) 0.7356(4) 0.0431(7) Uani 1 1 d . . . . .
C00E C 0.7205(3) 0.40842(11) 0.6784(4) 0.0408(6) Uani 1 1 d . . . . .
C00F C 0.7193(4) 0.33056(13) 0.7340(4) 0.0548(8) Uani 1 1 d . . . . .
H00F H 0.7404 0.2981 0.7527 0.066 Uiso 1 1 calc R . . . .
C00G C 0.5000 0.33149(16) 0.7500 0.0453(10) Uani 1 2 d S T P . .
C00H C 0.7905(4) 0.36405(13) 0.7004(5) 0.0540(8) Uani 1 1 d . . . . .
H00H H 0.8700 0.3592 0.6931 0.065 Uiso 1 1 calc R . . . .
C00I C 0.6179(4) 0.65785(13) 0.8160(4) 0.0521(8) Uani 1 1 d . . . . .
H00I H 0.6974 0.6413 0.8600 0.063 Uiso 1 1 calc R . . . .
C00J C 0.5000 0.27723(17) 0.7500 0.0521(11) Uani 1 2 d S T P . .
C00K C 0.6169(5) 0.70809(14) 0.8161(5) 0.0675(11) Uani 1 1 d . . . . .
H00K H 0.6957 0.7251 0.8612 0.081 Uiso 1 1 calc R . . . .
C00L C 0.9801(4) 0.43338(17) 0.4754(6) 0.0684(11) Uani 1 1 d . . . . .
H00A H 0.9266 0.4458 0.3754 0.103 Uiso 1 1 calc GR . . . .
H00B H 1.0280 0.4057 0.4664 0.103 Uiso 1 1 calc GR . . . .
H00C H 1.0411 0.4577 0.5349 0.103 Uiso 1 1 calc GR . . . .
C00M C 0.5000 0.73229(19) 0.7500 0.0742(19) Uani 1 2 d S T P . .
H00M H 0.5000 0.7658 0.7500 0.089 Uiso 1 2 calc RS T P . .
C00N C 0.4791(7) 0.25223(16) 0.6204(5) 0.100(2) Uani 1 1 d . . . . .
H00N H 0.4659 0.2687 0.5311 0.119 Uiso 1 1 calc R . . . .
C00O C 0.4773(10) 0.20256(19) 0.6207(7) 0.134(3) Uani 1 1 d . . . . .
H00O H 0.4602 0.1859 0.5305 0.161 Uiso 1 1 calc R . . . .
C00P C 0.5000 0.1778(2) 0.7500 0.135(5) Uani 1 2 d S T P . .
H00P H 0.5000 0.1443 0.7500 0.162 Uiso 1 2 calc 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
Zn01 N002 2.046(2) 2_656 ?
Zn01 N002 2.046(2) . ?
Zn01 N003 2.064(2) 2_656 ?
Zn01 N003 2.064(2) . ?
N002 C007 1.403(4) . ?
N002 C00A 1.346(3) . ?
N003 C00D 1.393(4) . ?
N003 C00E 1.360(4) . ?
O004 N005 1.370(4) . ?
O004 C00L 1.439(5) . ?
N005 C00B 1.320(4) . ?
C006 C007 1.396(4) 2_656 ?
C006 C007 1.397(4) . ?
C006 C00C 1.506(6) . ?
C007 C008 1.428(4) . ?
C008 H008 0.9300 . ?
C008 C009 1.352(4) . ?
C009 H009 0.9300 . ?
C009 C00A 1.422(4) . ?
C00A C00B 1.471(4) . ?
C00B C00E 1.449(5) . ?
C00C C00I 1.388(4) . ?
C00C C00I 1.388(4) 2_656 ?
C00D C00F 1.420(5) . ?
C00D C00G 1.392(4) . ?
C00E C00H 1.427(4) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.348(6) . ?
C00G C00D 1.392(4) 2_656 ?
C00G C00J 1.507(6) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00K 1.395(5) . ?
C00J C00N 1.359(5) 2_656 ?
C00J C00N 1.359(5) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.365(6) . ?
C00L H00A 0.9600 . ?
C00L H00B 0.9600 . ?
C00L H00C 0.9600 . ?
C00M C00K 1.365(6) 2_656 ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.379(7) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.349(7) . ?
C00P C00O 1.349(7) 2_656 ?
C00P H00P 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Zn01 N002 90.75(14) 2_656 . ?
N002 Zn01 N003 177.13(9) . 2_656 ?
N002 Zn01 N003 89.15(11) . . ?
N002 Zn01 N003 89.15(11) 2_656 2_656 ?
N002 Zn01 N003 177.13(9) 2_656 . ?
N003 Zn01 N003 91.10(15) . 2_656 ?
C007 N002 Zn01 125.21(19) . . ?
C00A N002 Zn01 127.1(2) . . ?
C00A N002 C007 105.8(2) . . ?
C00D N003 Zn01 124.0(2) . . ?
C00E N003 Zn01 128.3(2) . . ?
C00E N003 C00D 106.1(2) . . ?
N005 O004 C00L 106.6(3) . . ?
C00B N005 O004 113.9(3) . . ?
C007 C006 C007 126.5(4) 2_656 . ?
C007 C006 C00C 116.77(19) 2_656 . ?
C007 C006 C00C 116.77(19) . . ?
N002 C007 C008 108.5(3) . . ?
C006 C007 N002 124.5(3) . . ?
C006 C007 C008 127.0(3) . . ?
C007 C008 H008 126.1 . . ?
C009 C008 C007 107.8(3) . . ?
C009 C008 H008 126.1 . . ?
C008 C009 H009 126.7 . . ?
C008 C009 C00A 106.6(3) . . ?
C00A C009 H009 126.7 . . ?
N002 C00A C009 111.3(3) . . ?
N002 C00A C00B 124.5(3) . . ?
C009 C00A C00B 124.1(3) . . ?
N005 C00B C00A 109.0(3) . . ?
N005 C00B C00E 127.1(3) . . ?
C00E C00B C00A 123.9(3) . . ?
C00I C00C C006 120.3(2) 2_656 . ?
C00I C00C C006 120.3(2) . . ?
C00I C00C C00I 119.4(4) . 2_656 ?
N003 C00D C00F 108.7(3) . . ?
C00G C00D N003 124.0(3) . . ?
C00G C00D C00F 127.1(3) . . ?
N003 C00E C00B 122.2(3) . . ?
N003 C00E C00H 110.1(3) . . ?
C00H C00E C00B 127.5(3) . . ?
C00D C00F H00F 126.0 . . ?
C00H C00F C00D 108.0(3) . . ?
C00H C00F H00F 126.0 . . ?
C00D C00G C00D 127.9(4) 2_656 . ?
C00D C00G C00J 116.0(2) 2_656 . ?
C00D C00G C00J 116.0(2) . . ?
C00E C00H H00H 126.6 . . ?
C00F C00H C00E 106.8(3) . . ?
C00F C00H H00H 126.6 . . ?
C00C C00I H00I 120.1 . . ?
C00C C00I C00K 119.9(4) . . ?
C00K C00I H00I 120.1 . . ?
C00N C00J C00G 120.7(3) 2_656 . ?
C00N C00J C00G 120.7(3) . . ?
C00N C00J C00N 118.6(5) . 2_656 ?
C00I C00K H00K 120.1 . . ?
C00M C00K C00I 119.9(4) . . ?
C00M C00K H00K 120.1 . . ?
O004 C00L H00A 109.5 . . ?
O004 C00L H00B 109.5 . . ?
O004 C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C00K C00M C00K 121.1(5) 2_656 . ?
C00K C00M H00M 119.5 . . ?
C00K C00M H00M 119.5 2_656 . ?
C00J C00N H00N 119.8 . . ?
C00J C00N C00O 120.4(5) . . ?
C00O C00N H00N 119.8 . . ?
C00N C00O H00O 119.6 . . ?
C00P C00O C00N 120.9(5) . . ?
C00P C00O H00O 119.6 . . ?
C00O C00P C00O 118.8(7) . 2_656 ?
C00O C00P H00P 120.6 2_656 . ?
C00O C00P H00P 120.6 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1857685'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H40 F4 N4 O3 Zn'
_chemical_formula_sum            'C64 H40 F4 N4 O3 Zn'
_chemical_formula_weight         1054.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C175
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                   13.4252(11)
_cell_length_b                   14.2425(13)
_cell_length_c                   14.4941(9)
_cell_angle_alpha                102.982(7)
_cell_angle_beta                 94.647(6)
_cell_angle_gamma                95.015(7)
_cell_volume                     2675.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9340
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.2786
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22340
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  22.50   0.70  150.00    --  -14.81 -99.00 120.00   65
  2  ω    -50.00  40.30   0.70  150.00    --   16.53 -77.00 -30.00  129
  3  ω    -10.00  77.50   0.70  150.00    --   16.53  77.00-120.00  125
  4  ω    -41.00  32.50   0.70  150.00    --   16.53 -38.00 -30.00  105
  5  ω      8.00  80.10   0.70  150.00    --   16.53  38.00 120.00  103
  6  ω     50.00  76.60   0.70  150.00    --   16.53  38.00 150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0093327000
_diffrn_orient_matrix_UB_12      0.0253970000
_diffrn_orient_matrix_UB_13      0.0484349000
_diffrn_orient_matrix_UB_21      0.0042403000
_diffrn_orient_matrix_UB_22      -0.0444470000
_diffrn_orient_matrix_UB_23      0.0135721000
_diffrn_orient_matrix_UB_31      0.0523295000
_diffrn_orient_matrix_UB_32      0.0047695000
_diffrn_orient_matrix_UB_33      -0.0044028000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3440
_reflns_number_total             10919
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2308
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      0.862
_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)+(0.0457P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C14(H14), C15(H15), C21(H21), C26(H26), C27(H27),
 C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48),
 C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
;
_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
Zn1 Zn 0.59388(5) 0.49820(6) 0.29324(5) 0.0446(3) Uani 1 1 d . . . . .
F1 F -0.0838(3) 0.6857(4) 0.6178(4) 0.125(2) Uani 1 1 d . . . . .
F2 F 0.3716(4) 1.1068(4) 0.7714(3) 0.1096(18) Uani 1 1 d . . . . .
F3 F 1.2464(4) 0.2829(4) -0.0701(4) 0.133(2) Uani 1 1 d . . . . .
F4 F 1.3304(3) 0.8288(4) 0.2864(4) 0.1184(19) Uani 1 1 d . . . . .
O1 O 0.3165(3) 0.5718(3) 0.4692(3) 0.0454(12) Uani 1 1 d . . . . .
O2 O 0.8892(3) 0.4096(3) 0.1451(3) 0.0501(12) Uani 1 1 d . . . . .
O3 O 0.5213(3) 0.5634(4) 0.1838(3) 0.0669(15) Uani 1 1 d . . . . .
N1 N 0.5734(3) 0.6112(3) 0.4046(3) 0.0391(13) Uani 1 1 d . . . . .
N2 N 0.4650(3) 0.4193(4) 0.3115(3) 0.0405(13) Uani 1 1 d . . . . .
N3 N 0.6318(3) 0.3743(4) 0.2043(3) 0.0387(13) Uani 1 1 d . . . . .
N4 N 0.7354(3) 0.5665(4) 0.2994(3) 0.0391(13) Uani 1 1 d . . . . .
C1 C 0.3095(4) 0.6653(5) 0.5198(4) 0.0412(16) Uani 1 1 d . . . . .
C2 C 0.3850(4) 0.7355(4) 0.5372(4) 0.0371(16) Uani 1 1 d . . . . .
C3 C 0.4777(4) 0.7143(5) 0.4968(4) 0.0420(17) Uani 1 1 d . . . . .
C4 C 0.5702(4) 0.7662(5) 0.4972(4) 0.0425(17) Uani 1 1 d . . . . .
H4 H 0.5908 0.8303 0.5285 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6284(4) 0.6993(4) 0.4384(4) 0.0327(14) Uani 1 1 d . . . . .
C6 C 0.4809(4) 0.6184(4) 0.4398(4) 0.0362(15) Uani 1 1 d . . . . .
C7 C 0.4012(4) 0.5472(5) 0.4240(4) 0.0422(17) Uani 1 1 d . . . . .
C8 C 0.3906(4) 0.4561(5) 0.3662(4) 0.0451(17) Uani 1 1 d . . . . .
C9 C 0.3037(5) 0.3868(5) 0.3470(5) 0.0513(19) Uani 1 1 d . . . . .
H9 H 0.2436 0.3937 0.3743 0.062 Uiso 1 1 calc R . . . .
C10 C 0.3250(4) 0.3086(5) 0.2812(5) 0.0519(19) Uani 1 1 d . . . . .
H10 H 0.2820 0.2526 0.2543 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4265(4) 0.3295(5) 0.2614(4) 0.0438(17) Uani 1 1 d . . . . .
C12 C 0.4733(4) 0.2683(5) 0.1925(4) 0.0431(17) Uani 1 1 d . . . . .
C13 C 0.5709(5) 0.2900(5) 0.1657(4) 0.0458(17) Uani 1 1 d . . . . .
C14 C 0.6217(4) 0.2261(5) 0.1009(4) 0.0432(17) Uani 1 1 d . . . . .
H14 H 0.5958 0.1649 0.0650 0.052 Uiso 1 1 calc R . . . .
C15 C 0.7155(4) 0.2710(5) 0.1011(4) 0.0474(18) Uani 1 1 d . . . . .
H15 H 0.7659 0.2460 0.0657 0.057 Uiso 1 1 calc R . . . .
C16 C 0.7221(4) 0.3635(5) 0.1657(4) 0.0416(17) Uani 1 1 d . . . . .
C17 C 0.8029(4) 0.4365(5) 0.1887(4) 0.0420(17) Uani 1 1 d . . . . .
C18 C 0.9768(4) 0.4734(6) 0.1608(5) 0.0522(19) Uani 1 1 d . . . . .
C19 C 0.9865(4) 0.5611(5) 0.2181(4) 0.0433(17) Uani 1 1 d . . . . .
C20 C 0.8996(4) 0.5927(4) 0.2660(4) 0.0372(15) Uani 1 1 d . . . . .
C21 C 0.8796(4) 0.6739(5) 0.3306(4) 0.0444(17) Uani 1 1 d . . . . .
H21 H 0.9237 0.7294 0.3564 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7764(4) 0.6561(5) 0.3509(4) 0.0405(16) Uani 1 1 d . . . . .
C23 C 0.8108(4) 0.5280(4) 0.2488(4) 0.0372(15) Uani 1 1 d . . . . .
C24 C 0.7279(4) 0.7220(5) 0.4168(4) 0.0411(17) Uani 1 1 d . . . . .
C25 C 0.2034(4) 0.6721(5) 0.5453(4) 0.0422(17) Uani 1 1 d . . . . .
C26 C 0.1527(5) 0.7495(5) 0.5372(4) 0.0500(19) Uani 1 1 d . . . . .
H26 H 0.1850 0.7999 0.5160 0.060 Uiso 1 1 calc R . . . .
C27 C 0.0553(5) 0.7551(5) 0.5595(5) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.0200 0.8069 0.5529 0.080 Uiso 1 1 calc R . . . .
C28 C 0.0134(5) 0.6774(7) 0.5926(6) 0.076(3) Uani 1 1 d . . . . .
C29 C 0.0581(6) 0.5985(6) 0.5999(6) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.0248 0.5483 0.6207 0.092 Uiso 1 1 calc R . . . .
C30 C 0.1554(5) 0.5942(5) 0.5754(5) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.1887 0.5402 0.5788 0.075 Uiso 1 1 calc R . . . .
C31 C 0.3786(4) 0.8352(5) 0.5967(4) 0.0418(17) Uani 1 1 d . . . . .
C32 C 0.4099(5) 0.9184(6) 0.5696(5) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.4342 0.9128 0.5106 0.071 Uiso 1 1 calc R . . . .
C33 C 0.4070(5) 1.0101(6) 0.6257(6) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.4269 1.0649 0.6042 0.083 Uiso 1 1 calc R . . . .
C34 C 0.3743(6) 1.0185(6) 0.7134(6) 0.067(2) Uani 1 1 d . . . . .
C35 C 0.3417(5) 0.9375(6) 0.7448(5) 0.067(2) Uani 1 1 d . . . . .
H35 H 0.3188 0.9439 0.8045 0.080 Uiso 1 1 calc R . . . .
C36 C 0.3436(5) 0.8472(5) 0.6860(4) 0.0532(19) Uani 1 1 d . . . . .
H36 H 0.3209 0.7926 0.7066 0.064 Uiso 1 1 calc R . . . .
C37 C 0.4183(5) 0.1715(5) 0.1468(5) 0.0502(18) Uani 1 1 d . . . . .
C38 C 0.3786(6) 0.1499(6) 0.0538(5) 0.089(3) Uani 1 1 d . . . . .
H38 H 0.3906 0.1941 0.0165 0.107 Uiso 1 1 calc R . . . .
C39 C 0.3207(9) 0.0629(9) 0.0150(7) 0.140(5) Uani 1 1 d . . . . .
H39 H 0.2898 0.0517 -0.0468 0.168 Uiso 1 1 calc R . . . .
C40 C 0.3076(9) -0.0067(9) 0.0643(10) 0.133(6) Uani 1 1 d . . . . .
H40 H 0.2716 -0.0664 0.0358 0.160 Uiso 1 1 calc R . . . .
C41 C 0.3486(7) 0.0128(7) 0.1570(10) 0.119(4) Uani 1 1 d . . . . .
H41 H 0.3393 -0.0336 0.1923 0.143 Uiso 1 1 calc R . . . .
C42 C 0.4049(5) 0.1030(6) 0.1996(6) 0.076(3) Uani 1 1 d . . . . .
H42 H 0.4325 0.1159 0.2627 0.091 Uiso 1 1 calc R . . . .
C43 C 1.0529(5) 0.4232(6) 0.1035(5) 0.0505(19) Uani 1 1 d . . . . .
C44 C 1.1134(5) 0.4759(6) 0.0514(4) 0.062(2) Uani 1 1 d . . . . .
H44 H 1.1084 0.5411 0.0539 0.074 Uiso 1 1 calc R . . . .
C45 C 1.1804(5) 0.4243(6) -0.0034(5) 0.067(2) Uani 1 1 d . . . . .
H45 H 1.2239 0.4573 -0.0350 0.081 Uiso 1 1 calc R . . . .
C46 C 1.1844(6) 0.3309(7) -0.0121(6) 0.079(3) Uani 1 1 d . . . . .
C47 C 1.1261(6) 0.2764(6) 0.0399(7) 0.108(4) Uani 1 1 d . . . . .
H47 H 1.1328 0.2116 0.0378 0.130 Uiso 1 1 calc R . . . .
C48 C 1.0592(6) 0.3268(6) 0.0934(6) 0.093(3) Uani 1 1 d . . . . .
H48 H 1.0158 0.2928 0.1243 0.111 Uiso 1 1 calc R . . . .
C49 C 1.0781(4) 0.6318(5) 0.2348(4) 0.0454(18) Uani 1 1 d . . . . .
C50 C 1.0772(5) 0.7195(6) 0.2128(6) 0.074(3) Uani 1 1 d . . . . .
H50 H 1.0171 0.7348 0.1863 0.088 Uiso 1 1 calc R . . . .
C51 C 1.1603(6) 0.7871(6) 0.2274(6) 0.091(3) Uani 1 1 d . . . . .
H51 H 1.1579 0.8460 0.2102 0.109 Uiso 1 1 calc R . . . .
C52 C 1.2456(6) 0.7629(7) 0.2682(6) 0.076(3) Uani 1 1 d . . . . .
C53 C 1.2522(5) 0.6767(7) 0.2910(5) 0.067(2) Uani 1 1 d . . . . .
H53 H 1.3131 0.6624 0.3168 0.080 Uiso 1 1 calc R . . . .
C54 C 1.1677(5) 0.6091(6) 0.2757(4) 0.059(2) Uani 1 1 d . . . . .
H54 H 1.1710 0.5500 0.2924 0.070 Uiso 1 1 calc R . . . .
C55 C 0.7772(4) 0.8202(5) 0.4610(5) 0.0446(17) Uani 1 1 d . . . . .
C56 C 0.8149(5) 0.8841(5) 0.4070(5) 0.058(2) Uani 1 1 d . . . . .
H56 H 0.8094 0.8635 0.3411 0.070 Uiso 1 1 calc R . . . .
C57 C 0.8600(5) 0.9768(6) 0.4501(7) 0.083(3) Uani 1 1 d . . . . .
H57 H 0.8836 1.0180 0.4132 0.100 Uiso 1 1 calc R . . . .
C58 C 0.8694(6) 1.0072(7) 0.5472(7) 0.092(3) Uani 1 1 d . . . . .
H58 H 0.8996 1.0691 0.5765 0.110 Uiso 1 1 calc R . . . .
C59 C 0.8342(5) 0.9459(6) 0.6016(6) 0.070(2) Uani 1 1 d . . . . .
H59 H 0.8401 0.9674 0.6675 0.084 Uiso 1 1 calc R . . . .
C60 C 0.7914(5) 0.8551(5) 0.5603(5) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.7707 0.8146 0.5989 0.067 Uiso 1 1 calc R . . . .
C61 C 0.5437(6) 0.6643(6) 0.1894(6) 0.086(3) Uani 1 1 d . . . . .
H61A H 0.6150 0.6806 0.1868 0.103 Uiso 1 1 calc R . . . .
H61B H 0.5239 0.7028 0.2478 0.103 Uiso 1 1 calc R . . . .
C62 C 0.4839(7) 0.6806(7) 0.1050(6) 0.110(4) Uani 1 1 d . . . . .
H62A H 0.4559 0.7421 0.1211 0.132 Uiso 1 1 calc R . . . .
H62B H 0.5261 0.6821 0.0540 0.132 Uiso 1 1 calc R . . . .
C63 C 0.4031(6) 0.6007(7) 0.0751(6) 0.093(3) Uani 1 1 d . . . . .
H63A H 0.3997 0.5733 0.0071 0.112 Uiso 1 1 calc R . . . .
H63B H 0.3387 0.6230 0.0899 0.112 Uiso 1 1 calc R . . . .
C64 C 0.4299(6) 0.5266(6) 0.1305(5) 0.075(3) Uani 1 1 d . . . . .
H64A H 0.3786 0.5170 0.1720 0.090 Uiso 1 1 calc R . . . .
H64B H 0.4357 0.4649 0.0875 0.090 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.213(5) . ?
Zn1 N1 2.062(5) . ?
Zn1 N2 2.048(4) . ?
Zn1 N3 2.068(5) . ?
Zn1 N4 2.043(4) . ?
F1 C28 1.390(7) . ?
F2 C34 1.352(8) . ?
F3 C46 1.349(7) . ?
F4 C52 1.379(7) . ?
O1 C1 1.383(7) . ?
O1 C7 1.390(6) . ?
O2 C17 1.406(6) . ?
O2 C18 1.392(7) . ?
O3 C61 1.425(8) . ?
O3 C64 1.390(7) . ?
N1 C5 1.365(7) . ?
N1 C6 1.384(6) . ?
N2 C8 1.391(7) . ?
N2 C11 1.355(7) . ?
N3 C13 1.370(7) . ?
N3 C16 1.382(6) . ?
N4 C22 1.368(7) . ?
N4 C23 1.379(6) . ?
C1 C2 1.327(7) . ?
C1 C25 1.507(7) . ?
C2 C3 1.444(7) . ?
C2 C31 1.499(8) . ?
C3 C4 1.387(7) . ?
C3 C6 1.436(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.455(7) . ?
C5 C24 1.423(7) . ?
C6 C7 1.375(7) . ?
C7 C8 1.366(8) . ?
C8 C9 1.427(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.435(7) . ?
C11 C12 1.398(8) . ?
C12 C13 1.424(8) . ?
C12 C37 1.490(8) . ?
C13 C14 1.415(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.426(8) . ?
C16 C17 1.399(7) . ?
C17 C23 1.384(8) . ?
C18 C19 1.325(8) . ?
C18 C43 1.497(9) . ?
C19 C20 1.459(7) . ?
C19 C49 1.486(8) . ?
C20 C21 1.376(8) . ?
C20 C23 1.411(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.451(7) . ?
C22 C24 1.423(7) . ?
C24 C55 1.474(8) . ?
C25 C26 1.367(8) . ?
C25 C30 1.405(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(9) . ?
C28 C29 1.339(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(8) . ?
C31 C36 1.393(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.361(9) . ?
C34 C35 1.382(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.365(9) . ?
C37 C42 1.378(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.353(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.414(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.429(8) . ?
C43 C48 1.359(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.396(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.313(9) . ?
C46 C47 1.427(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.357(9) . ?
C49 C54 1.394(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.352(10) . ?
C52 C53 1.350(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.415(8) . ?
C55 C60 1.405(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.389(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.368(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.352(9) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.482(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.466(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.514(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O3 93.91(19) . . ?
N1 Zn1 N3 167.52(19) . . ?
N2 Zn1 O3 94.96(18) . . ?
N2 Zn1 N1 91.96(19) . . ?
N2 Zn1 N3 88.23(19) . . ?
N3 Zn1 O3 98.50(19) . . ?
N4 Zn1 O3 97.39(18) . . ?
N4 Zn1 N1 85.74(18) . . ?
N4 Zn1 N2 167.56(19) . . ?
N4 Zn1 N3 91.39(18) . . ?
C1 O1 C7 121.6(5) . . ?
C18 O2 C17 120.9(5) . . ?
C61 O3 Zn1 119.4(4) . . ?
C64 O3 Zn1 124.6(4) . . ?
C64 O3 C61 111.7(6) . . ?
C5 N1 Zn1 130.1(4) . . ?
C5 N1 C6 106.8(5) . . ?
C6 N1 Zn1 120.8(4) . . ?
C8 N2 Zn1 125.0(4) . . ?
C11 N2 Zn1 127.7(4) . . ?
C11 N2 C8 106.3(5) . . ?
C13 N3 Zn1 127.4(4) . . ?
C13 N3 C16 106.2(5) . . ?
C16 N3 Zn1 126.2(4) . . ?
C22 N4 Zn1 129.8(4) . . ?
C22 N4 C23 105.4(5) . . ?
C23 N4 Zn1 124.7(4) . . ?
O1 C1 C25 108.5(5) . . ?
C2 C1 O1 123.5(5) . . ?
C2 C1 C25 127.9(6) . . ?
C1 C2 C3 118.1(6) . . ?
C1 C2 C31 123.2(5) . . ?
C3 C2 C31 118.8(5) . . ?
C4 C3 C2 135.4(6) . . ?
C4 C3 C6 107.3(5) . . ?
C6 C3 C2 117.2(5) . . ?
C3 C4 H4 127.2 . . ?
C3 C4 C5 105.6(5) . . ?
C5 C4 H4 127.2 . . ?
N1 C5 C4 110.5(5) . . ?
N1 C5 C24 124.1(6) . . ?
C24 C5 C4 125.3(6) . . ?
N1 C6 C3 109.8(5) . . ?
C7 C6 N1 127.2(6) . . ?
C7 C6 C3 123.0(5) . . ?
C6 C7 O1 116.3(6) . . ?
C8 C7 O1 114.2(5) . . ?
C8 C7 C6 129.5(6) . . ?
N2 C8 C9 109.3(6) . . ?
C7 C8 N2 123.1(5) . . ?
C7 C8 C9 127.5(6) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 C8 107.3(6) . . ?
C10 C9 H9 126.4 . . ?
C9 C10 H10 126.6 . . ?
C9 C10 C11 106.7(6) . . ?
C11 C10 H10 126.6 . . ?
N2 C11 C10 110.3(5) . . ?
N2 C11 C12 125.9(5) . . ?
C12 C11 C10 123.5(6) . . ?
C11 C12 C13 125.1(6) . . ?
C11 C12 C37 117.2(5) . . ?
C13 C12 C37 117.7(6) . . ?
N3 C13 C12 124.2(6) . . ?
N3 C13 C14 110.2(5) . . ?
C14 C13 C12 125.5(6) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 C13 107.1(6) . . ?
C15 C14 H14 126.4 . . ?
C14 C15 H15 126.4 . . ?
C14 C15 C16 107.3(5) . . ?
C16 C15 H15 126.4 . . ?
N3 C16 C15 109.2(5) . . ?
N3 C16 C17 122.2(6) . . ?
C17 C16 C15 128.6(6) . . ?
C16 C17 O2 113.3(6) . . ?
C23 C17 O2 116.6(5) . . ?
C23 C17 C16 130.0(5) . . ?
O2 C18 C43 107.4(6) . . ?
C19 C18 O2 123.7(5) . . ?
C19 C18 C43 128.9(6) . . ?
C18 C19 C20 117.8(5) . . ?
C18 C19 C49 125.1(6) . . ?
C20 C19 C49 117.1(6) . . ?
C21 C20 C19 135.9(6) . . ?
C21 C20 C23 106.1(5) . . ?
C23 C20 C19 118.0(6) . . ?
C20 C21 H21 126.6 . . ?
C20 C21 C22 106.8(5) . . ?
C22 C21 H21 126.6 . . ?
N4 C22 C21 109.8(5) . . ?
N4 C22 C24 126.0(5) . . ?
C24 C22 C21 124.2(6) . . ?
N4 C23 C17 125.2(5) . . ?
N4 C23 C20 111.9(5) . . ?
C17 C23 C20 122.9(5) . . ?
C5 C24 C22 122.3(6) . . ?
C5 C24 C55 117.1(5) . . ?
C22 C24 C55 120.5(5) . . ?
C26 C25 C1 122.0(6) . . ?
C26 C25 C30 120.0(6) . . ?
C30 C25 C1 118.0(6) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(6) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 122.4 . . ?
C26 C27 C28 115.2(7) . . ?
C28 C27 H27 122.4 . . ?
F1 C28 C27 114.5(8) . . ?
C29 C28 F1 119.9(7) . . ?
C29 C28 C27 125.6(7) . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.9(7) . . ?
C30 C29 H29 121.1 . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C2 123.3(6) . . ?
C32 C31 C36 116.3(6) . . ?
C36 C31 C2 120.3(6) . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.3(7) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(7) . . ?
C34 C33 H33 120.8 . . ?
F2 C34 C33 120.5(8) . . ?
F2 C34 C35 118.4(8) . . ?
C33 C34 C35 121.1(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(7) . . ?
C36 C35 H35 120.6 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C12 121.3(7) . . ?
C38 C37 C42 119.1(7) . . ?
C42 C37 C12 119.6(6) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(8) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 121.9(11) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4(11) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(10) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.3(8) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C18 119.1(7) . . ?
C48 C43 C18 121.2(6) . . ?
C48 C43 C44 119.4(7) . . ?
C43 C44 H44 121.8 . . ?
C45 C44 C43 116.5(7) . . ?
C45 C44 H44 121.8 . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.7(7) . . ?
C46 C45 H45 118.7 . . ?
F3 C46 C47 117.1(8) . . ?
C45 C46 F3 120.7(8) . . ?
C45 C46 C47 122.2(7) . . ?
C46 C47 H47 122.4 . . ?
C48 C47 C46 115.2(8) . . ?
C48 C47 H47 122.4 . . ?
C43 C48 C47 123.8(7) . . ?
C43 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
C50 C49 C19 122.0(6) . . ?
C50 C49 C54 118.3(6) . . ?
C54 C49 C19 119.7(7) . . ?
C49 C50 H50 118.1 . . ?
C49 C50 C51 123.7(8) . . ?
C51 C50 H50 118.1 . . ?
C50 C51 H51 121.9 . . ?
C52 C51 C50 116.3(8) . . ?
C52 C51 H51 121.9 . . ?
C51 C52 F4 118.7(9) . . ?
C53 C52 F4 118.2(9) . . ?
C53 C52 C51 123.1(7) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(7) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.7 . . ?
C53 C54 C49 118.6(7) . . ?
C53 C54 H54 120.7 . . ?
C56 C55 C24 122.6(6) . . ?
C60 C55 C24 121.5(6) . . ?
C60 C55 C56 115.9(6) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.7(7) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.5(8) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.1(8) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.9(7) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.0(7) . . ?
C59 C60 H60 119.0 . . ?
O3 C61 H61A 110.9 . . ?
O3 C61 H61B 110.9 . . ?
O3 C61 C62 104.1(6) . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 H61A 110.9 . . ?
C62 C61 H61B 110.9 . . ?
C61 C62 H62A 110.2 . . ?
C61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 C61 107.5(7) . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C62 C63 C64 105.3(6) . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
O3 C64 C63 106.3(6) . . ?
O3 C64 H64A 110.5 . . ?
O3 C64 H64B 110.5 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?

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
Zn1 O3 C61 C62 179.0(5) . . . . ?
Zn1 O3 C64 C63 172.5(5) . . . . ?
Zn1 N1 C5 C4 162.3(4) . . . . ?
Zn1 N1 C5 C24 -16.5(8) . . . . ?
Zn1 N1 C6 C3 -164.0(4) . . . . ?
Zn1 N1 C6 C7 15.4(8) . . . . ?
Zn1 N2 C8 C7 -8.5(9) . . . . ?
Zn1 N2 C8 C9 168.0(4) . . . . ?
Zn1 N2 C11 C10 -166.9(4) . . . . ?
Zn1 N2 C11 C12 7.0(10) . . . . ?
Zn1 N3 C13 C12 -10.0(9) . . . . ?
Zn1 N3 C13 C14 173.9(4) . . . . ?
Zn1 N3 C16 C15 -174.4(4) . . . . ?
Zn1 N3 C16 C17 4.4(8) . . . . ?
Zn1 N4 C22 C21 -179.0(4) . . . . ?
Zn1 N4 C22 C24 2.7(9) . . . . ?
Zn1 N4 C23 C17 -2.1(9) . . . . ?
Zn1 N4 C23 C20 178.7(4) . . . . ?
F1 C28 C29 C30 -179.0(7) . . . . ?
F2 C34 C35 C36 179.6(6) . . . . ?
F3 C46 C47 C48 -176.0(8) . . . . ?
F4 C52 C53 C54 178.6(6) . . . . ?
O1 C1 C2 C3 3.4(9) . . . . ?
O1 C1 C2 C31 -176.5(5) . . . . ?
O1 C1 C25 C26 -136.8(6) . . . . ?
O1 C1 C25 C30 41.1(8) . . . . ?
O1 C7 C8 N2 177.1(5) . . . . ?
O1 C7 C8 C9 1.3(10) . . . . ?
O2 C17 C23 N4 -178.5(5) . . . . ?
O2 C17 C23 C20 0.6(9) . . . . ?
O2 C18 C19 C20 -1.0(10) . . . . ?
O2 C18 C19 C49 -178.5(6) . . . . ?
O2 C18 C43 C44 136.7(6) . . . . ?
O2 C18 C43 C48 -37.4(9) . . . . ?
O3 C61 C62 C63 20.8(10) . . . . ?
N1 C5 C24 C22 5.2(9) . . . . ?
N1 C5 C24 C55 -178.7(5) . . . . ?
N1 C6 C7 O1 178.7(5) . . . . ?
N1 C6 C7 C8 -4.8(11) . . . . ?
N2 C8 C9 C10 0.0(8) . . . . ?
N2 C11 C12 C13 1.7(11) . . . . ?
N2 C11 C12 C37 179.1(6) . . . . ?
N3 C13 C14 C15 1.1(7) . . . . ?
N3 C16 C17 O2 177.4(5) . . . . ?
N3 C16 C17 C23 -0.6(11) . . . . ?
N4 C22 C24 C5 1.7(10) . . . . ?
N4 C22 C24 C55 -174.3(6) . . . . ?
C1 O1 C7 C6 5.9(8) . . . . ?
C1 O1 C7 C8 -171.2(5) . . . . ?
C1 C2 C3 C4 179.0(7) . . . . ?
C1 C2 C3 C6 0.5(9) . . . . ?
C1 C2 C31 C32 -132.9(7) . . . . ?
C1 C2 C31 C36 49.9(9) . . . . ?
C1 C25 C26 C27 179.2(6) . . . . ?
C1 C25 C30 C29 179.7(6) . . . . ?
C2 C1 C25 C26 40.4(10) . . . . ?
C2 C1 C25 C30 -141.6(7) . . . . ?
C2 C3 C4 C5 -178.1(7) . . . . ?
C2 C3 C6 N1 178.3(5) . . . . ?
C2 C3 C6 C7 -1.1(9) . . . . ?
C2 C31 C32 C33 -177.8(6) . . . . ?
C2 C31 C36 C35 176.5(6) . . . . ?
C3 C2 C31 C32 47.2(9) . . . . ?
C3 C2 C31 C36 -130.0(6) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C3 C4 C5 C24 178.5(5) . . . . ?
C3 C6 C7 O1 -2.0(9) . . . . ?
C3 C6 C7 C8 174.5(6) . . . . ?
C4 C3 C6 N1 -0.6(7) . . . . ?
C4 C3 C6 C7 -180.0(5) . . . . ?
C4 C5 C24 C22 -173.4(6) . . . . ?
C4 C5 C24 C55 2.7(9) . . . . ?
C5 N1 C6 C3 0.4(6) . . . . ?
C5 N1 C6 C7 179.8(6) . . . . ?
C5 C24 C55 C56 -122.9(6) . . . . ?
C5 C24 C55 C60 58.4(8) . . . . ?
C6 N1 C5 C4 -0.1(6) . . . . ?
C6 N1 C5 C24 -178.9(5) . . . . ?
C6 C3 C4 C5 0.5(7) . . . . ?
C6 C7 C8 N2 0.5(11) . . . . ?
C6 C7 C8 C9 -175.3(6) . . . . ?
C7 O1 C1 C2 -6.9(9) . . . . ?
C7 O1 C1 C25 170.5(5) . . . . ?
C7 C8 C9 C10 176.3(7) . . . . ?
C8 N2 C11 C10 1.9(7) . . . . ?
C8 N2 C11 C12 175.7(6) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 N2 -1.9(8) . . . . ?
C9 C10 C11 C12 -176.0(6) . . . . ?
C10 C11 C12 C13 174.8(6) . . . . ?
C10 C11 C12 C37 -7.8(10) . . . . ?
C11 N2 C8 C7 -177.6(6) . . . . ?
C11 N2 C8 C9 -1.1(7) . . . . ?
C11 C12 C13 N3 -0.1(11) . . . . ?
C11 C12 C13 C14 175.4(6) . . . . ?
C11 C12 C37 C38 109.9(8) . . . . ?
C11 C12 C37 C42 -68.5(9) . . . . ?
C12 C13 C14 C15 -174.9(6) . . . . ?
C12 C37 C38 C39 -174.6(8) . . . . ?
C12 C37 C42 C41 177.1(7) . . . . ?
C13 N3 C16 C15 0.8(7) . . . . ?
C13 N3 C16 C17 179.6(6) . . . . ?
C13 C12 C37 C38 -72.5(9) . . . . ?
C13 C12 C37 C42 109.0(7) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 N3 -0.1(7) . . . . ?
C14 C15 C16 C17 -178.8(6) . . . . ?
C15 C16 C17 O2 -4.2(9) . . . . ?
C15 C16 C17 C23 177.9(7) . . . . ?
C16 N3 C13 C12 174.9(6) . . . . ?
C16 N3 C13 C14 -1.2(7) . . . . ?
C16 C17 C23 N4 -0.6(11) . . . . ?
C16 C17 C23 C20 178.5(6) . . . . ?
C17 O2 C18 C19 1.5(10) . . . . ?
C17 O2 C18 C43 -179.3(5) . . . . ?
C18 O2 C17 C16 -179.5(5) . . . . ?
C18 O2 C17 C23 -1.3(8) . . . . ?
C18 C19 C20 C21 177.9(7) . . . . ?
C18 C19 C20 C23 0.2(9) . . . . ?
C18 C19 C49 C50 118.4(8) . . . . ?
C18 C19 C49 C54 -62.7(9) . . . . ?
C18 C43 C44 C45 -177.7(6) . . . . ?
C18 C43 C48 C47 178.5(8) . . . . ?
C19 C18 C43 C44 -44.2(11) . . . . ?
C19 C18 C43 C48 141.8(9) . . . . ?
C19 C20 C21 C22 -178.2(7) . . . . ?
C19 C20 C23 N4 179.2(5) . . . . ?
C19 C20 C23 C17 0.0(9) . . . . ?
C19 C49 C50 C51 179.8(7) . . . . ?
C19 C49 C54 C53 -179.7(5) . . . . ?
C20 C19 C49 C50 -59.1(9) . . . . ?
C20 C19 C49 C54 119.8(7) . . . . ?
C20 C21 C22 N4 -0.2(7) . . . . ?
C20 C21 C22 C24 178.2(6) . . . . ?
C21 C20 C23 N4 0.9(7) . . . . ?
C21 C20 C23 C17 -178.3(6) . . . . ?
C21 C22 C24 C5 -176.4(6) . . . . ?
C21 C22 C24 C55 7.7(10) . . . . ?
C22 N4 C23 C17 178.2(6) . . . . ?
C22 N4 C23 C20 -1.0(7) . . . . ?
C22 C24 C55 C56 53.3(9) . . . . ?
C22 C24 C55 C60 -125.5(7) . . . . ?
C23 N4 C22 C21 0.7(7) . . . . ?
C23 N4 C22 C24 -177.6(6) . . . . ?
C23 C20 C21 C22 -0.4(7) . . . . ?
C24 C55 C56 C57 179.1(6) . . . . ?
C24 C55 C60 C59 -178.2(6) . . . . ?
C25 C1 C2 C3 -173.5(6) . . . . ?
C25 C1 C2 C31 6.7(10) . . . . ?
C25 C26 C27 C28 1.3(11) . . . . ?
C26 C25 C30 C29 -2.4(11) . . . . ?
C26 C27 C28 F1 177.9(6) . . . . ?
C26 C27 C28 C29 -3.1(13) . . . . ?
C27 C28 C29 C30 2.1(14) . . . . ?
C28 C29 C30 C25 0.7(12) . . . . ?
C30 C25 C26 C27 1.3(10) . . . . ?
C31 C2 C3 C4 -1.1(11) . . . . ?
C31 C2 C3 C6 -179.6(5) . . . . ?
C31 C32 C33 C34 2.0(12) . . . . ?
C32 C31 C36 C35 -0.9(10) . . . . ?
C32 C33 C34 F2 179.1(7) . . . . ?
C32 C33 C34 C35 -2.1(12) . . . . ?
C33 C34 C35 C36 0.7(12) . . . . ?
C34 C35 C36 C31 0.8(11) . . . . ?
C36 C31 C32 C33 -0.5(11) . . . . ?
C37 C12 C13 N3 -177.4(6) . . . . ?
C37 C12 C13 C14 -1.9(10) . . . . ?
C37 C38 C39 C40 -5.2(17) . . . . ?
C38 C37 C42 C41 -1.4(12) . . . . ?
C38 C39 C40 C41 4(2) . . . . ?
C39 C40 C41 C42 -1.2(18) . . . . ?
C40 C41 C42 C37 0.0(15) . . . . ?
C42 C37 C38 C39 3.9(13) . . . . ?
C43 C18 C19 C20 -179.9(6) . . . . ?
C43 C18 C19 C49 2.5(12) . . . . ?
C43 C44 C45 C46 4.0(12) . . . . ?
C44 C43 C48 C47 4.5(14) . . . . ?
C44 C45 C46 F3 176.3(7) . . . . ?
C44 C45 C46 C47 -5.1(14) . . . . ?
C45 C46 C47 C48 5.3(15) . . . . ?
C46 C47 C48 C43 -5.1(15) . . . . ?
C48 C43 C44 C45 -3.6(10) . . . . ?
C49 C19 C20 C21 -4.4(11) . . . . ?
C49 C19 C20 C23 178.0(6) . . . . ?
C49 C50 C51 C52 -1.6(13) . . . . ?
C50 C49 C54 C53 -0.8(10) . . . . ?
C50 C51 C52 F4 -178.6(6) . . . . ?
C50 C51 C52 C53 2.3(14) . . . . ?
C51 C52 C53 C54 -2.3(13) . . . . ?
C52 C53 C54 C49 1.4(10) . . . . ?
C54 C49 C50 C51 0.9(12) . . . . ?
C55 C56 C57 C58 0.7(12) . . . . ?
C56 C55 C60 C59 3.0(10) . . . . ?
C56 C57 C58 C59 -0.1(13) . . . . ?
C57 C58 C59 C60 0.9(13) . . . . ?
C58 C59 C60 C55 -2.5(12) . . . . ?
C60 C55 C56 C57 -2.1(10) . . . . ?
C61 O3 C64 C63 16.1(8) . . . . ?
C61 C62 C63 C64 -11.7(10) . . . . ?
C62 C63 C64 O3 -2.1(9) . . . . ?
C64 O3 C61 C62 -23.2(9) . . . . ?

_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# 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_lcm-b393
_database_code_depnum_ccdc_archive 'CCDC 1852363'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-06-29 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C65 H43 F4 N6 O2 Zn, C H2 Cl2, C4 H8 O'
_chemical_formula_sum            'C70 H53 Cl2 F10 N6 O3 Sb Zn'
_chemical_formula_weight         1474.20
_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'
Cl Cl 0.3639 0.7018 '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'
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'
Sb Sb -0.0562 5.8946 '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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.2843(2)
_cell_length_b                   17.94042(16)
_cell_length_c                   17.71991(20)
_cell_angle_alpha                90
_cell_angle_beta                 104.6455(12)
_cell_angle_gamma                90
_cell_volume                     6238.92(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14746
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      4.5080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull blackish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32809
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.744
_diffrn_reflns_theta_min         4.506
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  106.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   75.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  109.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   90.00  175.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  109.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   91.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   91.00  116.00   1.0000   14.9600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0203195000
_diffrn_orient_matrix_UB_12      -0.0509893000
_diffrn_orient_matrix_UB_13      0.0603716000
_diffrn_orient_matrix_UB_21      0.0735715000
_diffrn_orient_matrix_UB_22      -0.0298475000
_diffrn_orient_matrix_UB_23      0.0254639000
_diffrn_orient_matrix_UB_31      0.0185541000
_diffrn_orient_matrix_UB_32      0.0622725000
_diffrn_orient_matrix_UB_33      0.0614723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9736
_reflns_number_total             11878
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         11878
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²+4.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C3A
 1.88 with sigma of 0.01
 O2-C3
 1.88 with sigma of 0.01
3. Others
 Sof(O2A)=1-FVAR(1)
 Sof(O2)=FVAR(1)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C028(H02A,H02B), C02A(H02C,H02D), C02E(H02H,H02I), C02F(H02J,H02K), C02G(H02L,
 H02M), C02H(H02T,H02U), C02J(H02N,H02O), C02L(H02P,H02Q), C02M(H02R,H02S)
4.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00R(H00R), C00V(H00V), C00X(H00X), C00Y(H00Y), C013(H013),
 C018(H018), C01C(H01C), C01E(H01E), C01J(H01J), C01K(H01K), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Z(H01Z), C020(H020), C022(H022),
 C023(H023), C024(H024), C026(H026), C027(H027), C029(H029), C02B(H02E),
 C02C(H02F), C02D(H02G)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_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
Sb01 Sb 0.76580(2) 0.04502(2) 0.96813(2) 0.03134(11) Uani 1 1 d . . . . .
Zn02 Zn 0.41742(2) 0.50766(3) 0.83972(3) 0.02193(13) Uani 1 1 d . . . . .
Cl03 Cl 0.99660(10) 0.11685(15) 1.00552(10) 0.0868(6) Uani 1 1 d . . . . .
Cl04 Cl 1.11869(12) 0.18214(15) 0.97809(13) 0.0950(7) Uani 1 1 d . . . . .
F005 F -0.12322(12) 0.50349(15) 0.72976(18) 0.0405(6) Uani 1 1 d . . . . .
F006 F 0.78030(17) 0.13209(17) 1.02980(19) 0.0526(8) Uani 1 1 d . . . . .
O007 O 0.44586(17) 0.51179(17) 0.73245(18) 0.0333(7) Uani 1 1 d . . . . .
F008 F 0.75141(19) -0.04097(16) 0.9056(2) 0.0523(8) Uani 1 1 d . . . . .
F009 F -0.04256(15) 0.85363(17) 0.7819(2) 0.0532(8) Uani 1 1 d . . . . .
F00A F 0.35039(18) 1.09218(15) 0.7514(2) 0.0549(8) Uani 1 1 d . . . . .
F00B F 0.72275(19) 0.10345(19) 0.88130(18) 0.0569(9) Uani 1 1 d . . . . .
F00C F 0.06801(18) 0.8886(2) 0.49211(18) 0.0608(9) Uani 1 1 d . . . . .
F00D F 0.68089(16) 0.03191(19) 0.99142(19) 0.0496(7) Uani 1 1 d . . . . .
N00E N 0.40737(16) 0.62105(17) 0.85293(19) 0.0221(6) Uani 1 1 d . . . . .
N00F N 0.51574(16) 0.51617(19) 0.9094(2) 0.0238(7) Uani 1 1 d . . . . .
N00G N 0.23194(15) 0.68105(17) 0.76478(19) 0.0211(6) Uani 1 1 d . . . . .
N00H N 0.42316(16) 0.39266(17) 0.8524(2) 0.0232(7) Uani 1 1 d . . . . .
F00I F 0.8061(2) -0.0128(2) 1.0550(2) 0.0681(11) Uani 1 1 d . . . . .
N00J N 0.31399(16) 0.49783(17) 0.80259(19) 0.0214(6) Uani 1 1 d . . . . .
C00K C 0.45809(19) 0.6735(2) 0.8761(2) 0.0228(7) Uani 1 1 d . . . . .
C00L C 0.20079(18) 0.5294(2) 0.7652(2) 0.0212(7) Uani 1 1 d . . . . .
C00M C 0.20390(19) 0.4526(2) 0.7665(2) 0.0230(8) Uani 1 1 d . . . . .
H00M H 0.1667 0.4188 0.7551 0.028 Uiso 1 1 calc R . . . .
C00N C 0.4806(2) 0.3525(2) 0.8700(2) 0.0251(8) Uani 1 1 d . . . . .
C00O C 0.5750(2) 0.7166(2) 0.9422(2) 0.0262(8) Uani 1 1 d . . . . .
C00P C 0.07620(19) 0.5585(2) 0.7475(2) 0.0228(8) Uani 1 1 d . . . . .
F00Q F 0.8500(2) 0.0603(3) 0.9431(3) 0.0809(13) Uani 1 1 d . . . . .
C00R C 0.6144(2) 0.5640(2) 0.9884(2) 0.0270(8) Uani 1 1 d . . . . .
H00R H 0.6476 0.5984 1.0155 0.032 Uiso 1 1 calc R . . . .
C00S C 0.52570(19) 0.6542(2) 0.9177(2) 0.0248(8) Uani 1 1 d . . . . .
C00T C 0.30920(19) 0.7865(2) 0.7821(2) 0.0238(8) Uani 1 1 d . . . . .
C00U C 0.14698(19) 0.5833(2) 0.7533(2) 0.0221(7) Uani 1 1 d . . . . .
C00V C 0.4321(2) 0.7465(2) 0.8560(2) 0.0255(8) Uani 1 1 d . . . . .
H00V H 0.4569 0.7920 0.8650 0.031 Uiso 1 1 calc R . . . .
C00W C 0.32280(18) 0.8676(2) 0.7731(2) 0.0226(8) Uani 1 1 d . . . . .
C00X C 0.0506(2) 0.7193(2) 0.6989(3) 0.0286(8) Uani 1 1 d . . . . .
H00X H 0.0448 0.6898 0.6531 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.5621(2) 0.7736(2) 0.9898(3) 0.0309(9) Uani 1 1 d . . . . .
H00Y H 0.5212 0.7732 1.0067 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.11107(19) 0.7148(2) 0.7574(2) 0.0237(8) Uani 1 1 d . . . . .
C010 C 0.54464(19) 0.3818(2) 0.9194(2) 0.0255(8) Uani 1 1 d . . . . .
C011 C 0.35067(19) 0.6603(2) 0.8196(2) 0.0213(7) Uani 1 1 d . . . . .
C012 C 0.24600(19) 0.7567(2) 0.7495(2) 0.0221(7) Uani 1 1 d . . . . .
C013 C 0.0371(2) 0.5268(2) 0.6795(3) 0.0290(8) Uani 1 1 d . . . . .
H013 H 0.0568 0.5176 0.6372 0.035 Uiso 1 1 calc R . . . .
C014 C 0.5577(2) 0.4602(2) 0.9403(2) 0.0247(8) Uani 1 1 d . . . . .
O015 O -0.1213(3) 0.9219(3) 0.4417(3) 0.0705(13) Uani 1 1 d . . . . .
C016 C 0.16336(18) 0.6573(2) 0.7544(2) 0.0224(7) Uani 1 1 d . . . . .
C017 C 0.19567(19) 0.7930(2) 0.6846(2) 0.0239(8) Uani 1 1 d . . . . .
C018 C 0.6192(2) 0.4888(2) 0.9916(2) 0.0268(8) Uani 1 1 d . . . . .
H018 H 0.6560 0.4604 1.0218 0.032 Uiso 1 1 calc R . . . .
C019 C 0.3714(2) 0.3438(2) 0.8147(2) 0.0255(8) Uani 1 1 d . . . . .
N01A N 0.5937(2) 0.3357(3) 0.9477(3) 0.0531(13) Uani 1 1 d . . . . .
C01B C 0.28511(19) 0.6311(2) 0.7909(2) 0.0212(7) Uani 1 1 d . . . . .
C01C C 0.4014(2) 0.2727(2) 0.8067(3) 0.0308(9) Uani 1 1 d . . . . .
H01C H 0.3779 0.2296 0.7827 0.037 Uiso 1 1 calc R . . . .
C01D C 0.2540(2) 0.2982(2) 0.7689(3) 0.0272(8) Uani 1 1 d . . . . .
C01E C 0.0481(2) 0.5686(2) 0.8109(2) 0.0274(8) Uani 1 1 d . . . . .
H01E H 0.0752 0.5891 0.8581 0.033 Uiso 1 1 calc R . . . .
C01F C 0.36333(19) 0.7380(2) 0.8205(2) 0.0227(8) Uani 1 1 d . . . . .
C01G C 0.27398(19) 0.4347(2) 0.7881(2) 0.0213(7) Uani 1 1 d . . . . .
C01H C 0.3029(2) 0.3615(2) 0.7922(2) 0.0237(8) Uani 1 1 d . . . . .
C01I C 0.54959(19) 0.5825(2) 0.9362(2) 0.0252(8) Uani 1 1 d . . . . .
C01J C 0.1793(2) 0.7560(2) 0.6138(3) 0.0310(9) Uani 1 1 d . . . . .
H01J H 0.1983 0.7082 0.6100 0.037 Uiso 1 1 calc R . . . .
C01K C 0.0683(2) 0.8084(2) 0.8306(3) 0.0331(9) Uani 1 1 d . . . . .
H01K H 0.0743 0.8400 0.8748 0.040 Uiso 1 1 calc R . . . .
C01L C 0.26923(18) 0.5548(2) 0.7876(2) 0.0206(7) Uani 1 1 d . . . . .
C01M C 0.1201(2) 0.7603(2) 0.8225(2) 0.0266(8) Uani 1 1 d . . . . .
H01M H 0.1618 0.7588 0.8617 0.032 Uiso 1 1 calc R . . . .
C01N C 0.1673(2) 0.8632(2) 0.6896(3) 0.0295(9) Uani 1 1 d . . . . .
H01N H 0.1776 0.8891 0.7380 0.035 Uiso 1 1 calc R . . . .
C01O C -0.0011(2) 0.7665(2) 0.7071(3) 0.0345(10) Uani 1 1 d . . . . .
H01O H -0.0426 0.7695 0.6676 0.041 Uiso 1 1 calc R . . . .
C01P C -0.0303(2) 0.5085(2) 0.6727(3) 0.0312(9) Uani 1 1 d . . . . .
H01P H -0.0577 0.4883 0.6256 0.037 Uiso 1 1 calc R . . . .
C01Q C -0.0194(2) 0.5489(2) 0.8055(3) 0.0315(9) Uani 1 1 d . . . . .
H01Q H -0.0388 0.5551 0.8485 0.038 Uiso 1 1 calc R . . . .
C01R C 0.1360(3) 0.7871(3) 0.5483(3) 0.0378(10) Uani 1 1 d . . . . .
H01R H 0.1246 0.7614 0.4999 0.045 Uiso 1 1 calc R . . . .
C01S C 0.4688(2) 0.2781(2) 0.8394(3) 0.0314(9) Uani 1 1 d . . . . .
H01S H 0.5020 0.2402 0.8419 0.038 Uiso 1 1 calc R . . . .
C01T C 0.2523(2) 0.2434(3) 0.8241(3) 0.0356(10) Uani 1 1 d . . . . .
H01T H 0.2815 0.2467 0.8752 0.043 Uiso 1 1 calc R . . . .
C01U C 0.0089(2) 0.8090(2) 0.7734(3) 0.0355(10) Uani 1 1 d . . . . .
C01V C 0.2113(2) 0.2933(2) 0.6951(3) 0.0334(9) Uani 1 1 d . . . . .
H01V H 0.2114 0.3314 0.6579 0.040 Uiso 1 1 calc R . . . .
C01W C -0.0568(2) 0.5203(2) 0.7362(3) 0.0308(9) Uani 1 1 d . . . . .
C01X C 0.6348(2) 0.7179(3) 0.9178(3) 0.0352(10) Uani 1 1 d . . . . .
H01X H 0.6445 0.6790 0.8859 0.042 Uiso 1 1 calc R . . . .
C01Y C 0.1100(3) 0.8565(3) 0.5560(3) 0.0410(11) Uani 1 1 d . . . . .
C01Z C 0.1244(2) 0.8953(3) 0.6247(3) 0.0369(10) Uani 1 1 d . . . . .
H01Z H 0.1053 0.9432 0.6276 0.044 Uiso 1 1 calc R . . . .
C020 C 0.6092(2) 0.8314(3) 1.0127(3) 0.0386(11) Uani 1 1 d . . . . .
H020 H 0.6007 0.8699 1.0457 0.046 Uiso 1 1 calc R . . . .
C021 C 0.3412(2) 1.0177(2) 0.7594(3) 0.0355(10) Uani 1 1 d . . . . .
C022 C 0.6675(3) 0.8324(3) 0.9875(3) 0.0457(13) Uani 1 1 d . . . . .
H022 H 0.6991 0.8720 1.0028 0.055 Uiso 1 1 calc R . . . .
C023 C 0.3111(3) 0.9166(3) 0.8284(3) 0.0438(12) Uani 1 1 d . . . . .
H023 H 0.2966 0.8982 0.8719 0.053 Uiso 1 1 calc R . . . .
C024 C 0.6809(3) 0.7767(3) 0.9403(3) 0.0450(12) Uani 1 1 d . . . . .
H024 H 0.7215 0.7781 0.9230 0.054 Uiso 1 1 calc R . . . .
C026 C 0.3437(3) 0.8950(3) 0.7112(4) 0.0520(15) Uani 1 1 d . . . . .
H026 H 0.3523 0.8617 0.6730 0.062 Uiso 1 1 calc R . . . .
C027 C 0.1683(3) 0.2328(3) 0.6754(4) 0.0552(15) Uani 1 1 d . . . . .
H027 H 0.1398 0.2287 0.6240 0.066 Uiso 1 1 calc R . . . .
C028 C 0.4356(3) 0.4536(3) 0.6751(3) 0.0453(12) Uani 1 1 d . . . . .
H02A H 0.3867 0.4490 0.6479 0.054 Uiso 1 1 calc R . . . .
H02B H 0.4519 0.4052 0.6996 0.054 Uiso 1 1 calc R . . . .
C029 C 0.3206(3) 0.9928(3) 0.8207(3) 0.0470(13) Uani 1 1 d . . . . .
H029 H 0.3126 1.0267 0.8585 0.056 Uiso 1 1 calc R . . . .
C02A C 0.4781(3) 0.5610(4) 0.6234(3) 0.0521(14) Uani 1 1 d . . . . .
H02C H 0.4442 0.5828 0.5785 0.063 Uiso 1 1 calc R . . . .
H02D H 0.5238 0.5803 0.6235 0.063 Uiso 1 1 calc R . . . .
C02B C 0.3527(4) 0.9715(3) 0.7036(4) 0.0558(16) Uani 1 1 d . . . . .
H02E H 0.3667 0.9909 0.6602 0.067 Uiso 1 1 calc R . . . .
C02C C 0.2076(3) 0.1839(3) 0.8037(4) 0.0535(14) Uani 1 1 d . . . . .
H02F H 0.2057 0.1468 0.8413 0.064 Uiso 1 1 calc R . . . .
C02D C 0.1663(3) 0.1783(3) 0.7295(4) 0.0631(18) Uani 1 1 d . . . . .
H02G H 0.1364 0.1370 0.7155 0.076 Uiso 1 1 calc R . . . .
C02E C 0.4603(4) 0.5794(3) 0.6992(4) 0.0544(15) Uani 1 1 d . . . . .
H02H H 0.4990 0.6050 0.7352 0.065 Uiso 1 1 calc R . . . .
H02I H 0.4202 0.6127 0.6894 0.065 Uiso 1 1 calc R . . . .
C02F C 0.4767(3) 0.4774(4) 0.6193(4) 0.0575(15) Uani 1 1 d . . . . .
H02J H 0.5235 0.4568 0.6354 0.069 Uiso 1 1 calc R . . . .
H02K H 0.4549 0.4603 0.5657 0.069 Uiso 1 1 calc R . . . .
C02G C -0.0820(3) 0.9081(4) 0.5192(4) 0.0592(15) Uani 1 1 d . . . . .
H02L H -0.0488 0.9489 0.5369 0.071 Uiso 1 1 calc R . . . .
H02M H -0.0566 0.8607 0.5214 0.071 Uiso 1 1 calc R . . . .
C02H C 1.0842(3) 0.1146(5) 1.0294(5) 0.075(2) Uani 1 1 d . . . . .
H02T H 1.0995 0.0645 1.0176 0.091 Uiso 1 1 calc R . . . .
H02U H 1.1016 0.1233 1.0861 0.091 Uiso 1 1 calc R . . . .
C02J C -0.1303(4) 0.9037(4) 0.5697(4) 0.0674(17) Uani 1 1 d . . . . .
H02N H -0.1093 0.9229 0.6227 0.081 Uiso 1 1 calc R . . . .
H02O H -0.1457 0.8518 0.5737 0.081 Uiso 1 1 calc R . . . .
C02L C -0.1900(4) 0.9360(5) 0.4440(5) 0.085(3) Uani 1 1 d . . . . .
H02P H -0.2189 0.8919 0.4254 0.102 Uiso 1 1 calc R . . . .
H02Q H -0.2087 0.9790 0.4103 0.102 Uiso 1 1 calc R . . . .
C02M C -0.1886(4) 0.9527(5) 0.5277(5) 0.083(2) Uani 1 1 d . . . . .
H02R H -0.2319 0.9384 0.5399 0.099 Uiso 1 1 calc R . . . .
H02S H -0.1792 1.0060 0.5403 0.099 Uiso 1 1 calc R . . . .
O2 O 0.6489(3) 0.3395(4) 0.9842(4) 0.036(2) Uani 0.452(9) 1 d D . P A 1
C3 C 0.6583(5) 0.2349(5) 0.9772(7) 0.041(3) Uani 0.55(2) 1 d D . P A 1
H3A H 0.6213 0.2154 0.9351 0.061 Uiso 0.55(2) 1 calc GR . P A 1
H3B H 0.6563 0.2118 1.0267 0.061 Uiso 0.55(2) 1 calc GR . P A 1
H3C H 0.7022 0.2234 0.9662 0.061 Uiso 0.55(2) 1 calc GR . P A 1
O2A O 0.5946(3) 0.2703(3) 0.9392(4) 0.0349(17) Uani 0.548(9) 1 d D . P A 2
C3A C 0.6866(5) 0.2700(9) 0.9982(7) 0.046(4) Uani 0.45(2) 1 d D . P A 2
H3AA H 0.7157 0.2517 0.9658 0.068 Uiso 0.45(2) 1 calc GR . P A 2
H3AB H 0.6913 0.2374 1.0436 0.068 Uiso 0.45(2) 1 calc GR . P A 2
H3AC H 0.7003 0.3208 1.0157 0.068 Uiso 0.45(2) 1 calc GR . P A 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
Sb01 F006 1.886(3) . ?
Sb01 F008 1.879(3) . ?
Sb01 F00B 1.884(3) . ?
Sb01 F00D 1.885(3) . ?
Sb01 F00I 1.865(3) . ?
Sb01 F00Q 1.889(4) . ?
Zn02 O007 2.123(3) . ?
Zn02 N00E 2.064(3) . ?
Zn02 N00F 2.069(3) . ?
Zn02 N00H 2.075(3) . ?
Zn02 N00J 2.042(3) . ?
Cl03 C02H 1.720(7) . ?
Cl04 C02H 1.762(8) . ?
F005 C01W 1.357(5) . ?
O007 C028 1.434(6) . ?
O007 C02E 1.411(6) . ?
F009 C01U 1.354(5) . ?
F00A C021 1.362(5) . ?
F00C C01Y 1.361(5) . ?
N00E C00K 1.378(5) . ?
N00E C011 1.351(5) . ?
N00F C014 1.340(5) . ?
N00F C01I 1.396(5) . ?
N00G C012 1.426(5) . ?
N00G C016 1.422(5) . ?
N00G C01B 1.389(5) . ?
N00H C00N 1.338(5) . ?
N00H C019 1.400(5) . ?
N00J C01G 1.379(5) . ?
N00J C01L 1.349(5) . ?
C00K C00S 1.426(5) . ?
C00K C00V 1.424(5) . ?
C00L C00M 1.379(5) . ?
C00L C00U 1.434(5) . ?
C00L C01L 1.419(5) . ?
C00M H00M 0.9500 . ?
C00M C01G 1.413(5) . ?
C00N C010 1.468(6) . ?
C00N C01S 1.437(6) . ?
C00O C00S 1.490(5) . ?
C00O C00Y 1.392(6) . ?
C00O C01X 1.387(6) . ?
C00P C00U 1.482(5) . ?
C00P C013 1.386(6) . ?
C00P C01E 1.394(6) . ?
C00R H00R 0.9500 . ?
C00R C018 1.354(6) . ?
C00R C01I 1.441(5) . ?
C00S C01I 1.385(6) . ?
C00T C00W 1.497(5) . ?
C00T C012 1.374(5) . ?
C00T C01F 1.430(5) . ?
C00U C016 1.366(5) . ?
C00V H00V 0.9500 . ?
C00V C01F 1.386(5) . ?
C00W C023 1.381(6) . ?
C00W C026 1.364(7) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.394(5) . ?
C00X C01O 1.384(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C020 1.399(6) . ?
C00Z C016 1.490(5) . ?
C00Z C01M 1.387(6) . ?
C010 C014 1.463(6) . ?
C010 N01A 1.293(6) . ?
C011 C01B 1.400(5) . ?
C011 C01F 1.418(5) . ?
C012 C017 1.482(5) . ?
C013 H013 0.9500 . ?
C013 C01P 1.381(6) . ?
C014 C018 1.439(6) . ?
O015 C02G 1.424(8) . ?
O015 C02L 1.428(9) . ?
C017 C01J 1.384(6) . ?
C017 C01N 1.396(6) . ?
C018 H018 0.9500 . ?
C019 C01C 1.436(6) . ?
C019 C01H 1.382(6) . ?
N01A O2 1.143(8) . ?
N01A O2A 1.184(8) . ?
C01B C01L 1.403(5) . ?
C01C H01C 0.9500 . ?
C01C C01S 1.347(6) . ?
C01D C01H 1.496(5) . ?
C01D C01T 1.393(6) . ?
C01D C01V 1.378(6) . ?
C01E H01E 0.9500 . ?
C01E C01Q 1.394(6) . ?
C01G C01H 1.433(5) . ?
C01J H01J 0.9500 . ?
C01J C01R 1.383(6) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.395(6) . ?
C01K C01U 1.365(7) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01Z 1.380(6) . ?
C01O H01O 0.9500 . ?
C01O C01U 1.371(7) . ?
C01P H01P 0.9500 . ?
C01P C01W 1.380(7) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.370(7) . ?
C01R H01R 0.9500 . ?
C01R C01Y 1.371(7) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C02C 1.387(7) . ?
C01V H01V 0.9500 . ?
C01V C027 1.381(7) . ?
C01X H01X 0.9500 . ?
C01X C024 1.399(7) . ?
C01Y C01Z 1.368(7) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C022 1.365(8) . ?
C021 C029 1.335(8) . ?
C021 C02B 1.354(8) . ?
C022 H022 0.9500 . ?
C022 C024 1.373(8) . ?
C023 H023 0.9500 . ?
C023 C029 1.393(7) . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02B 1.397(7) . ?
C027 H027 0.9500 . ?
C027 C02D 1.377(9) . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?
C028 C02F 1.508(8) . ?
C029 H029 0.9500 . ?
C02A H02C 0.9900 . ?
C02A H02D 0.9900 . ?
C02A C02E 1.513(7) . ?
C02A C02F 1.501(9) . ?
C02B H02E 0.9500 . ?
C02C H02F 0.9500 . ?
C02C C02D 1.372(9) . ?
C02D H02G 0.9500 . ?
C02E H02H 0.9900 . ?
C02E H02I 0.9900 . ?
C02F H02J 0.9900 . ?
C02F H02K 0.9900 . ?
C02G H02L 0.9900 . ?
C02G H02M 0.9900 . ?
C02G C02J 1.487(9) . ?
C02H H02T 0.9900 . ?
C02H H02U 0.9900 . ?
C02J H02N 0.9900 . ?
C02J H02O 0.9900 . ?
C02J C02M 1.510(11) . ?
C02L H02P 0.9900 . ?
C02L H02Q 0.9900 . ?
C02L C02M 1.506(13) . ?
C02M H02R 0.9900 . ?
C02M H02S 0.9900 . ?
O2 C3 1.893(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O2A C3A 1.894(9) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 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
F006 Sb01 F00Q 89.87(18) . . ?
F008 Sb01 F006 179.26(15) . . ?
F008 Sb01 F00B 90.24(15) . . ?
F008 Sb01 F00D 90.71(15) . . ?
F008 Sb01 F00Q 89.75(18) . . ?
F00B Sb01 F006 89.12(15) . . ?
F00B Sb01 F00D 89.29(16) . . ?
F00B Sb01 F00Q 89.3(2) . . ?
F00D Sb01 F006 89.65(15) . . ?
F00D Sb01 F00Q 178.50(19) . . ?
F00I Sb01 F006 90.63(16) . . ?
F00I Sb01 F008 90.03(16) . . ?
F00I Sb01 F00B 178.36(18) . . ?
F00I Sb01 F00D 89.08(18) . . ?
F00I Sb01 F00Q 92.3(2) . . ?
N00E Zn02 O007 97.13(13) . . ?
N00E Zn02 N00F 88.15(13) . . ?
N00E Zn02 N00H 166.44(14) . . ?
N00F Zn02 O007 95.30(13) . . ?
N00F Zn02 N00H 89.40(13) . . ?
N00H Zn02 O007 96.37(13) . . ?
N00J Zn02 O007 101.78(13) . . ?
N00J Zn02 N00E 89.93(12) . . ?
N00J Zn02 N00F 162.92(14) . . ?
N00J Zn02 N00H 88.50(13) . . ?
C028 O007 Zn02 125.8(3) . . ?
C02E O007 Zn02 122.4(3) . . ?
C02E O007 C028 109.8(4) . . ?
C00K N00E Zn02 128.3(3) . . ?
C011 N00E Zn02 124.2(3) . . ?
C011 N00E C00K 105.3(3) . . ?
C014 N00F Zn02 127.3(3) . . ?
C014 N00F C01I 107.0(3) . . ?
C01I N00F Zn02 125.7(3) . . ?
C016 N00G C012 119.8(3) . . ?
C01B N00G C012 120.1(3) . . ?
C01B N00G C016 120.1(3) . . ?
C00N N00H Zn02 125.6(3) . . ?
C00N N00H C019 106.1(3) . . ?
C019 N00H Zn02 123.8(2) . . ?
C01G N00J Zn02 129.7(2) . . ?
C01L N00J Zn02 125.7(3) . . ?
C01L N00J C01G 104.5(3) . . ?
N00E C00K C00S 122.4(3) . . ?
N00E C00K C00V 110.6(3) . . ?
C00V C00K C00S 126.9(4) . . ?
C00M C00L C00U 135.0(4) . . ?
C00M C00L C01L 106.2(3) . . ?
C01L C00L C00U 118.6(3) . . ?
C00L C00M H00M 127.2 . . ?
C00L C00M C01G 105.7(3) . . ?
C01G C00M H00M 127.2 . . ?
N00H C00N C010 122.2(4) . . ?
N00H C00N C01S 111.1(4) . . ?
C01S C00N C010 126.5(4) . . ?
C00Y C00O C00S 120.8(4) . . ?
C01X C00O C00S 119.9(4) . . ?
C01X C00O C00Y 119.3(4) . . ?
C013 C00P C00U 121.0(4) . . ?
C013 C00P C01E 119.5(4) . . ?
C01E C00P C00U 119.4(4) . . ?
C018 C00R H00R 126.2 . . ?
C018 C00R C01I 107.5(4) . . ?
C01I C00R H00R 126.2 . . ?
C00K C00S C00O 117.1(4) . . ?
C01I C00S C00K 125.5(4) . . ?
C01I C00S C00O 117.4(3) . . ?
C012 C00T C00W 120.7(3) . . ?
C012 C00T C01F 119.1(4) . . ?
C01F C00T C00W 120.1(3) . . ?
C00L C00U C00P 119.7(3) . . ?
C016 C00U C00L 118.7(3) . . ?
C016 C00U C00P 121.4(3) . . ?
C00K C00V H00V 126.9 . . ?
C01F C00V C00K 106.2(3) . . ?
C01F C00V H00V 126.9 . . ?
C023 C00W C00T 118.3(4) . . ?
C026 C00W C00T 122.6(4) . . ?
C026 C00W C023 119.1(4) . . ?
C00Z C00X H00X 119.8 . . ?
C01O C00X H00X 119.8 . . ?
C01O C00X C00Z 120.3(4) . . ?
C00O C00Y H00Y 120.0 . . ?
C00O C00Y C020 120.0(4) . . ?
C020 C00Y H00Y 120.0 . . ?
C00X C00Z C016 121.0(4) . . ?
C01M C00Z C00X 119.4(4) . . ?
C01M C00Z C016 119.5(3) . . ?
C014 C010 C00N 124.9(4) . . ?
N01A C010 C00N 118.8(4) . . ?
N01A C010 C014 116.4(4) . . ?
N00E C011 C01B 126.1(3) . . ?
N00E C011 C01F 112.1(3) . . ?
C01B C011 C01F 121.7(3) . . ?
N00G C012 C017 115.7(3) . . ?
C00T C012 N00G 120.0(3) . . ?
C00T C012 C017 122.8(4) . . ?
C00P C013 H013 119.6 . . ?
C01P C013 C00P 120.7(4) . . ?
C01P C013 H013 119.6 . . ?
N00F C014 C010 124.2(4) . . ?
N00F C014 C018 110.6(4) . . ?
C018 C014 C010 125.1(4) . . ?
C02G O015 C02L 108.5(6) . . ?
N00G C016 C00Z 118.0(3) . . ?
C00U C016 N00G 121.3(3) . . ?
C00U C016 C00Z 120.0(3) . . ?
C01J C017 C012 116.9(4) . . ?
C01J C017 C01N 118.8(4) . . ?
C01N C017 C012 124.2(4) . . ?
C00R C018 C014 106.6(3) . . ?
C00R C018 H018 126.7 . . ?
C014 C018 H018 126.7 . . ?
N00H C019 C01C 108.6(3) . . ?
C01H C019 N00H 124.9(4) . . ?
C01H C019 C01C 126.5(4) . . ?
O2 N01A C010 136.7(6) . . ?
O2A N01A C010 128.2(6) . . ?
N00G C01B C011 117.7(3) . . ?
N00G C01B C01L 117.7(3) . . ?
C011 C01B C01L 124.5(3) . . ?
C019 C01C H01C 126.2 . . ?
C01S C01C C019 107.6(4) . . ?
C01S C01C H01C 126.2 . . ?
C01T C01D C01H 118.4(4) . . ?
C01V C01D C01H 121.6(4) . . ?
C01V C01D C01T 120.0(4) . . ?
C00P C01E H01E 119.8 . . ?
C01Q C01E C00P 120.3(4) . . ?
C01Q C01E H01E 119.8 . . ?
C00V C01F C00T 135.5(4) . . ?
C00V C01F C011 105.8(3) . . ?
C011 C01F C00T 118.5(3) . . ?
N00J C01G C00M 111.6(3) . . ?
N00J C01G C01H 122.0(3) . . ?
C00M C01G C01H 126.4(3) . . ?
C019 C01H C01D 117.0(3) . . ?
C019 C01H C01G 126.4(4) . . ?
C01G C01H C01D 116.5(3) . . ?
N00F C01I C00R 108.2(3) . . ?
C00S C01I N00F 126.8(3) . . ?
C00S C01I C00R 124.9(4) . . ?
C017 C01J H01J 119.2 . . ?
C01R C01J C017 121.5(4) . . ?
C01R C01J H01J 119.2 . . ?
C01M C01K H01K 120.8 . . ?
C01U C01K H01K 120.8 . . ?
C01U C01K C01M 118.4(4) . . ?
N00J C01L C00L 111.9(3) . . ?
N00J C01L C01B 126.5(3) . . ?
C01B C01L C00L 121.6(3) . . ?
C00Z C01M C01K 120.3(4) . . ?
C00Z C01M H01M 119.8 . . ?
C01K C01M H01M 119.8 . . ?
C017 C01N H01N 119.8 . . ?
C01Z C01N C017 120.4(4) . . ?
C01Z C01N H01N 119.8 . . ?
C00X C01O H01O 120.7 . . ?
C01U C01O C00X 118.6(4) . . ?
C01U C01O H01O 120.7 . . ?
C013 C01P H01P 120.9 . . ?
C01W C01P C013 118.2(4) . . ?
C01W C01P H01P 120.9 . . ?
C01E C01Q H01Q 121.0 . . ?
C01W C01Q C01E 118.0(4) . . ?
C01W C01Q H01Q 121.0 . . ?
C01J C01R H01R 121.3 . . ?
C01Y C01R C01J 117.5(4) . . ?
C01Y C01R H01R 121.3 . . ?
C00N C01S H01S 126.8 . . ?
C01C C01S C00N 106.5(4) . . ?
C01C C01S H01S 126.8 . . ?
C01D C01T H01T 120.3 . . ?
C02C C01T C01D 119.4(5) . . ?
C02C C01T H01T 120.3 . . ?
F009 C01U C01K 118.8(4) . . ?
F009 C01U C01O 118.2(4) . . ?
C01K C01U C01O 122.9(4) . . ?
C01D C01V H01V 120.1 . . ?
C01D C01V C027 119.7(5) . . ?
C027 C01V H01V 120.1 . . ?
F005 C01W C01P 118.7(4) . . ?
F005 C01W C01Q 118.2(4) . . ?
C01Q C01W C01P 123.1(4) . . ?
C00O C01X H01X 120.0 . . ?
C00O C01X C024 119.9(5) . . ?
C024 C01X H01X 120.0 . . ?
F00C C01Y C01R 118.5(5) . . ?
F00C C01Y C01Z 118.2(5) . . ?
C01Z C01Y C01R 123.3(4) . . ?
C01N C01Z H01Z 120.8 . . ?
C01Y C01Z C01N 118.5(4) . . ?
C01Y C01Z H01Z 120.8 . . ?
C00Y C020 H020 120.0 . . ?
C022 C020 C00Y 120.0(5) . . ?
C022 C020 H020 120.0 . . ?
C029 C021 F00A 119.5(5) . . ?
C029 C021 C02B 122.4(4) . . ?
C02B C021 F00A 118.1(5) . . ?
C020 C022 H022 119.7 . . ?
C020 C022 C024 120.7(4) . . ?
C024 C022 H022 119.7 . . ?
C00W C023 H023 119.9 . . ?
C00W C023 C029 120.1(4) . . ?
C029 C023 H023 119.9 . . ?
C01X C024 H024 120.0 . . ?
C022 C024 C01X 120.1(5) . . ?
C022 C024 H024 120.0 . . ?
C00W C026 H026 119.8 . . ?
C00W C026 C02B 120.5(5) . . ?
C02B C026 H026 119.8 . . ?
C01V C027 H027 119.7 . . ?
C02D C027 C01V 120.6(5) . . ?
C02D C027 H027 119.7 . . ?
O007 C028 H02A 110.8 . . ?
O007 C028 H02B 110.8 . . ?
O007 C028 C02F 104.6(4) . . ?
H02A C028 H02B 108.9 . . ?
C02F C028 H02A 110.8 . . ?
C02F C028 H02B 110.8 . . ?
C021 C029 C023 119.3(5) . . ?
C021 C029 H029 120.4 . . ?
C023 C029 H029 120.4 . . ?
H02C C02A H02D 108.9 . . ?
C02E C02A H02C 110.8 . . ?
C02E C02A H02D 110.8 . . ?
C02F C02A H02C 110.8 . . ?
C02F C02A H02D 110.8 . . ?
C02F C02A C02E 104.7(5) . . ?
C021 C02B C026 118.7(5) . . ?
C021 C02B H02E 120.7 . . ?
C026 C02B H02E 120.7 . . ?
C01T C02C H02F 119.8 . . ?
C02D C02C C01T 120.4(5) . . ?
C02D C02C H02F 119.8 . . ?
C027 C02D H02G 120.1 . . ?
C02C C02D C027 119.8(5) . . ?
C02C C02D H02G 120.1 . . ?
O007 C02E C02A 107.8(5) . . ?
O007 C02E H02H 110.2 . . ?
O007 C02E H02I 110.2 . . ?
C02A C02E H02H 110.2 . . ?
C02A C02E H02I 110.2 . . ?
H02H C02E H02I 108.5 . . ?
C028 C02F H02J 110.8 . . ?
C028 C02F H02K 110.8 . . ?
C02A C02F C028 105.0(5) . . ?
C02A C02F H02J 110.8 . . ?
C02A C02F H02K 110.8 . . ?
H02J C02F H02K 108.8 . . ?
O015 C02G H02L 110.3 . . ?
O015 C02G H02M 110.3 . . ?
O015 C02G C02J 107.1(5) . . ?
H02L C02G H02M 108.5 . . ?
C02J C02G H02L 110.3 . . ?
C02J C02G H02M 110.3 . . ?
Cl03 C02H Cl04 112.2(4) . . ?
Cl03 C02H H02T 109.2 . . ?
Cl03 C02H H02U 109.2 . . ?
Cl04 C02H H02T 109.2 . . ?
Cl04 C02H H02U 109.2 . . ?
H02T C02H H02U 107.9 . . ?
C02G C02J H02N 111.1 . . ?
C02G C02J H02O 111.1 . . ?
C02G C02J C02M 103.1(6) . . ?
H02N C02J H02O 109.1 . . ?
C02M C02J H02N 111.1 . . ?
C02M C02J H02O 111.1 . . ?
O015 C02L H02P 110.4 . . ?
O015 C02L H02Q 110.4 . . ?
O015 C02L C02M 106.7(6) . . ?
H02P C02L H02Q 108.6 . . ?
C02M C02L H02P 110.4 . . ?
C02M C02L H02Q 110.4 . . ?
C02J C02M H02R 111.6 . . ?
C02J C02M H02S 111.6 . . ?
C02L C02M C02J 100.8(7) . . ?
C02L C02M H02R 111.6 . . ?
C02L C02M H02S 111.6 . . ?
H02R C02M H02S 109.4 . . ?
N01A O2 C3 90.3(5) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N01A O2A C3A 88.7(6) . . ?
O2A C3A H3AA 109.5 . . ?
O2A C3A H3AB 109.5 . . ?
O2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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
Zn02 O007 C028 C02F -168.9(4) . . . . ?
Zn02 O007 C02E C02A -179.6(4) . . . . ?
Zn02 N00E C00K C00S -20.1(6) . . . . ?
Zn02 N00E C00K C00V 162.7(3) . . . . ?
Zn02 N00E C011 C01B 19.6(6) . . . . ?
Zn02 N00E C011 C01F -164.1(3) . . . . ?
Zn02 N00F C014 C010 10.4(6) . . . . ?
Zn02 N00F C014 C018 -174.2(3) . . . . ?
Zn02 N00F C01I C00R 174.9(3) . . . . ?
Zn02 N00F C01I C00S -4.1(6) . . . . ?
Zn02 N00H C00N C010 31.8(6) . . . . ?
Zn02 N00H C00N C01S -152.6(3) . . . . ?
Zn02 N00H C019 C01C 154.2(3) . . . . ?
Zn02 N00H C019 C01H -28.1(6) . . . . ?
Zn02 N00J C01G C00M 177.3(3) . . . . ?
Zn02 N00J C01G C01H -5.1(5) . . . . ?
Zn02 N00J C01L C00L -178.1(3) . . . . ?
Zn02 N00J C01L C01B 3.4(6) . . . . ?
O007 C028 C02F C02A -28.2(6) . . . . ?
F00A C021 C029 C023 179.8(5) . . . . ?
F00A C021 C02B C026 179.8(6) . . . . ?
F00C C01Y C01Z C01N -179.6(5) . . . . ?
N00E C00K C00S C00O -177.6(4) . . . . ?
N00E C00K C00S C01I 3.6(7) . . . . ?
N00E C00K C00V C01F 0.8(5) . . . . ?
N00E C011 C01B N00G 174.4(4) . . . . ?
N00E C011 C01B C01L -4.7(7) . . . . ?
N00E C011 C01F C00T 175.5(4) . . . . ?
N00E C011 C01F C00V 0.6(5) . . . . ?
N00F C014 C018 C00R -2.4(5) . . . . ?
N00G C012 C017 C01J -52.0(5) . . . . ?
N00G C012 C017 C01N 131.8(4) . . . . ?
N00G C01B C01L N00J 172.8(4) . . . . ?
N00G C01B C01L C00L -5.6(6) . . . . ?
N00H C00N C010 C014 -14.2(6) . . . . ?
N00H C00N C010 N01A 165.3(4) . . . . ?
N00H C00N C01S C01C -3.7(5) . . . . ?
N00H C019 C01C C01S 0.8(5) . . . . ?
N00H C019 C01H C01D -166.9(4) . . . . ?
N00H C019 C01H C01G 13.9(7) . . . . ?
N00J C01G C01H C019 4.0(6) . . . . ?
N00J C01G C01H C01D -175.3(4) . . . . ?
C00K N00E C011 C01B -176.3(4) . . . . ?
C00K N00E C011 C01F -0.1(5) . . . . ?
C00K C00S C01I N00F 9.0(7) . . . . ?
C00K C00S C01I C00R -169.8(4) . . . . ?
C00K C00V C01F C00T -174.4(5) . . . . ?
C00K C00V C01F C011 -0.9(5) . . . . ?
C00L C00M C01G N00J 1.9(5) . . . . ?
C00L C00M C01G C01H -175.5(4) . . . . ?
C00L C00U C016 N00G 1.8(6) . . . . ?
C00L C00U C016 C00Z -168.4(4) . . . . ?
C00M C00L C00U C00P 7.2(7) . . . . ?
C00M C00L C00U C016 -178.4(4) . . . . ?
C00M C00L C01L N00J -0.1(5) . . . . ?
C00M C00L C01L C01B 178.5(4) . . . . ?
C00M C01G C01H C019 -178.7(4) . . . . ?
C00M C01G C01H C01D 2.0(6) . . . . ?
C00N N00H C019 C01C -3.0(5) . . . . ?
C00N N00H C019 C01H 174.6(4) . . . . ?
C00N C010 C014 N00F -8.3(7) . . . . ?
C00N C010 C014 C018 177.0(4) . . . . ?
C00N C010 N01A O2 176.2(7) . . . . ?
C00N C010 N01A O2A 0.0(8) . . . . ?
C00O C00S C01I N00F -169.8(4) . . . . ?
C00O C00S C01I C00R 11.4(6) . . . . ?
C00O C00Y C020 C022 0.9(7) . . . . ?
C00O C01X C024 C022 1.1(7) . . . . ?
C00P C00U C016 N00G 176.0(3) . . . . ?
C00P C00U C016 C00Z 5.9(6) . . . . ?
C00P C013 C01P C01W -2.1(6) . . . . ?
C00P C01E C01Q C01W -0.7(6) . . . . ?
C00S C00K C00V C01F -176.2(4) . . . . ?
C00S C00O C00Y C020 179.5(4) . . . . ?
C00S C00O C01X C024 179.6(4) . . . . ?
C00T C00W C023 C029 -177.5(5) . . . . ?
C00T C00W C026 C02B 177.0(6) . . . . ?
C00T C012 C017 C01J 114.1(5) . . . . ?
C00T C012 C017 C01N -62.1(6) . . . . ?
C00U C00L C00M C01G -175.2(4) . . . . ?
C00U C00L C01L N00J 175.1(3) . . . . ?
C00U C00L C01L C01B -6.3(6) . . . . ?
C00U C00P C013 C01P -175.5(4) . . . . ?
C00U C00P C01E C01Q 177.0(4) . . . . ?
C00V C00K C00S C00O -0.8(6) . . . . ?
C00V C00K C00S C01I -179.7(4) . . . . ?
C00W C00T C012 N00G -174.0(3) . . . . ?
C00W C00T C012 C017 20.4(6) . . . . ?
C00W C00T C01F C00V 0.6(7) . . . . ?
C00W C00T C01F C011 -172.3(4) . . . . ?
C00W C023 C029 C021 -0.1(9) . . . . ?
C00W C026 C02B C021 0.9(11) . . . . ?
C00X C00Z C016 N00G 129.9(4) . . . . ?
C00X C00Z C016 C00U -59.6(6) . . . . ?
C00X C00Z C01M C01K 2.1(6) . . . . ?
C00X C01O C01U F009 -178.3(4) . . . . ?
C00X C01O C01U C01K 2.1(8) . . . . ?
C00Y C00O C00S C00K 58.3(5) . . . . ?
C00Y C00O C00S C01I -122.8(4) . . . . ?
C00Y C00O C01X C024 -0.8(6) . . . . ?
C00Y C020 C022 C024 -0.6(7) . . . . ?
C00Z C00X C01O C01U 0.6(7) . . . . ?
C010 C00N C01S C01C 171.7(4) . . . . ?
C010 C014 C018 C00R 172.9(4) . . . . ?
C010 N01A O2 C3 -177.8(7) . . . . ?
C010 N01A O2A C3A 177.0(6) . . . . ?
C011 N00E C00K C00S 176.8(4) . . . . ?
C011 N00E C00K C00V -0.5(4) . . . . ?
C011 C01B C01L N00J -8.1(7) . . . . ?
C011 C01B C01L C00L 173.5(4) . . . . ?
C012 N00G C016 C00U 166.9(4) . . . . ?
C012 N00G C016 C00Z -22.7(5) . . . . ?
C012 N00G C01B C011 15.5(5) . . . . ?
C012 N00G C01B C01L -165.4(3) . . . . ?
C012 C00T C00W C023 89.6(5) . . . . ?
C012 C00T C00W C026 -88.0(6) . . . . ?
C012 C00T C01F C00V 176.6(5) . . . . ?
C012 C00T C01F C011 3.7(6) . . . . ?
C012 C017 C01J C01R -176.2(4) . . . . ?
C012 C017 C01N C01Z 175.4(4) . . . . ?
C013 C00P C00U C00L -77.8(5) . . . . ?
C013 C00P C00U C016 107.9(5) . . . . ?
C013 C00P C01E C01Q -1.7(6) . . . . ?
C013 C01P C01W F005 179.1(4) . . . . ?
C013 C01P C01W C01Q -0.4(7) . . . . ?
C014 N00F C01I C00R -2.3(5) . . . . ?
C014 N00F C01I C00S 178.8(4) . . . . ?
C014 C010 N01A O2 -4.2(10) . . . . ?
C014 C010 N01A O2A 179.6(6) . . . . ?
O015 C02G C02J C02M -28.1(8) . . . . ?
O015 C02L C02M C02J -32.7(9) . . . . ?
C016 N00G C012 C00T 158.9(4) . . . . ?
C016 N00G C012 C017 -34.5(5) . . . . ?
C016 N00G C01B C011 -163.6(3) . . . . ?
C016 N00G C01B C01L 15.5(5) . . . . ?
C016 C00Z C01M C01K -172.5(4) . . . . ?
C017 C01J C01R C01Y 0.5(7) . . . . ?
C017 C01N C01Z C01Y 0.6(7) . . . . ?
C018 C00R C01I N00F 0.8(5) . . . . ?
C018 C00R C01I C00S 179.8(4) . . . . ?
C019 N00H C00N C010 -171.5(4) . . . . ?
C019 N00H C00N C01S 4.1(5) . . . . ?
C019 C01C C01S C00N 1.6(5) . . . . ?
N01A C010 C014 N00F 172.2(4) . . . . ?
N01A C010 C014 C018 -2.5(6) . . . . ?
C01B N00G C012 C00T -20.2(6) . . . . ?
C01B N00G C012 C017 146.4(4) . . . . ?
C01B N00G C016 C00U -14.0(6) . . . . ?
C01B N00G C016 C00Z 156.3(3) . . . . ?
C01B C011 C01F C00T -8.1(6) . . . . ?
C01B C011 C01F C00V 177.0(4) . . . . ?
C01C C019 C01H C01D 10.4(7) . . . . ?
C01C C019 C01H C01G -168.9(4) . . . . ?
C01D C01T C02C C02D 1.1(9) . . . . ?
C01D C01V C027 C02D 1.8(9) . . . . ?
C01E C00P C00U C00L 103.5(4) . . . . ?
C01E C00P C00U C016 -70.7(5) . . . . ?
C01E C00P C013 C01P 3.1(6) . . . . ?
C01E C01Q C01W F005 -177.7(4) . . . . ?
C01E C01Q C01W C01P 1.8(7) . . . . ?
C01F C00T C00W C023 -94.5(5) . . . . ?
C01F C00T C00W C026 88.0(6) . . . . ?
C01F C00T C012 N00G 10.0(6) . . . . ?
C01F C00T C012 C017 -155.5(4) . . . . ?
C01F C011 C01B N00G -1.5(6) . . . . ?
C01F C011 C01B C01L 179.4(4) . . . . ?
C01G N00J C01L C00L 1.2(4) . . . . ?
C01G N00J C01L C01B -177.3(4) . . . . ?
C01H C019 C01C C01S -176.8(4) . . . . ?
C01H C01D C01T C02C -179.6(5) . . . . ?
C01H C01D C01V C027 178.1(5) . . . . ?
C01I N00F C014 C010 -172.5(4) . . . . ?
C01I N00F C014 C018 2.9(5) . . . . ?
C01I C00R C018 C014 0.9(5) . . . . ?
C01J C017 C01N C01Z -0.7(7) . . . . ?
C01J C01R C01Y F00C 179.1(5) . . . . ?
C01J C01R C01Y C01Z -0.6(8) . . . . ?
C01L N00J C01G C00M -2.0(4) . . . . ?
C01L N00J C01G C01H 175.6(4) . . . . ?
C01L C00L C00M C01G -1.1(4) . . . . ?
C01L C00L C00U C00P -166.3(4) . . . . ?
C01L C00L C00U C016 8.1(6) . . . . ?
C01M C00Z C016 N00G -55.5(5) . . . . ?
C01M C00Z C016 C00U 115.0(4) . . . . ?
C01M C01K C01U F009 177.8(4) . . . . ?
C01M C01K C01U C01O -2.6(7) . . . . ?
C01N C017 C01J C01R 0.2(7) . . . . ?
C01O C00X C00Z C016 171.9(4) . . . . ?
C01O C00X C00Z C01M -2.6(6) . . . . ?
C01R C01Y C01Z C01N 0.1(8) . . . . ?
C01S C00N C010 C014 170.9(4) . . . . ?
C01S C00N C010 N01A -9.6(7) . . . . ?
C01T C01D C01H C019 61.1(5) . . . . ?
C01T C01D C01H C01G -119.5(4) . . . . ?
C01T C01D C01V C027 -1.8(7) . . . . ?
C01T C02C C02D C027 -1.2(11) . . . . ?
C01U C01K C01M C00Z 0.4(7) . . . . ?
C01V C01D C01H C019 -118.9(5) . . . . ?
C01V C01D C01H C01G 60.5(6) . . . . ?
C01V C01D C01T C02C 0.4(7) . . . . ?
C01V C027 C02D C02C -0.3(11) . . . . ?
C01X C00O C00S C00K -122.1(4) . . . . ?
C01X C00O C00S C01I 56.8(5) . . . . ?
C01X C00O C00Y C020 -0.1(6) . . . . ?
C020 C022 C024 C01X -0.3(8) . . . . ?
C023 C00W C026 C02B -0.5(9) . . . . ?
C026 C00W C023 C029 0.1(8) . . . . ?
C028 O007 C02E C02A -15.0(7) . . . . ?
C029 C021 C02B C026 -1.0(10) . . . . ?
C02B C021 C029 C023 0.6(9) . . . . ?
C02E O007 C028 C02F 27.1(6) . . . . ?
C02E C02A C02F C028 19.3(7) . . . . ?
C02F C02A C02E O007 -3.5(7) . . . . ?
C02G O015 C02L C02M 16.2(9) . . . . ?
C02G C02J C02M C02L 36.1(8) . . . . ?
C02L O015 C02G C02J 7.6(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-06-28
_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_180329_s4_lcm
_database_code_depnum_ccdc_archive 'CCDC 1852372'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-06-29 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C65 H37 Cl4 N5 O2 Zn'
_chemical_formula_sum            'C65 H37 Cl4 N5 O2 Zn'
_chemical_formula_weight         1127.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3zn1
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'
Cl Cl 0.1484 0.1585 '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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4669(11)
_cell_length_b                   28.4544(20)
_cell_length_c                   17.1786(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.813(9)
_cell_angle_gamma                90
_cell_volume                     6193.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4280
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29117
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00  -35.70   0.7000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   27.60   0.7000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669    0.0000  -30.0000 138

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   49.50   0.7000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   57.0000  -30.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0203874000
_diffrn_orient_matrix_UB_12      -0.0073479000
_diffrn_orient_matrix_UB_13      0.0419526000
_diffrn_orient_matrix_UB_21      -0.0373694000
_diffrn_orient_matrix_UB_22      0.0144190000
_diffrn_orient_matrix_UB_23      0.0092983000
_diffrn_orient_matrix_UB_31      -0.0363302000
_diffrn_orient_matrix_UB_32      -0.0189711000
_diffrn_orient_matrix_UB_33      -0.0090345000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8776
_reflns_number_total             12644
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.049
_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     694
_refine_ls_number_reflns         12644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C15(H15), C22(H22), C23(H23), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
  C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
;
_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
Zn1 Zn 0.36608(2) 0.73932(2) 0.12385(2) 0.04111(10) Uani 1 1 d . . . . .
Cl1 Cl 1.19772(6) 0.59421(4) 0.31213(8) 0.1150(4) Uani 1 1 d . . . . .
Cl2 Cl 0.72330(9) 0.38754(3) 0.19383(9) 0.1278(5) Uani 1 1 d . . . . .
Cl3 Cl -0.43511(7) 0.59410(4) -0.09343(6) 0.1053(3) Uani 1 1 d . . . . .
Cl4 Cl -0.44553(7) 0.89966(3) -0.14482(6) 0.0919(3) Uani 1 1 d . . . . .
O1 O 0.71396(11) 0.67590(6) 0.18964(11) 0.0487(4) Uani 1 1 d . . . . .
O2 O 0.01668(12) 0.80045(6) 0.00751(12) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.51392(14) 0.76755(6) 0.13846(12) 0.0415(4) Uani 1 1 d . . . . .
N2 N 0.42454(14) 0.67288(7) 0.11773(12) 0.0430(5) Uani 1 1 d . . . . .
N3 N 0.22024(14) 0.70941(7) 0.06677(12) 0.0449(5) Uani 1 1 d . . . . .
N4 N 0.30250(14) 0.80531(7) 0.08595(12) 0.0447(5) Uani 1 1 d . . . . .
N72 N 0.37812(16) 0.73989(7) 0.25092(13) 0.0473(5) Uani 1 1 d . . . . .
C1 C 0.46671(18) 0.85202(8) 0.12052(15) 0.0461(6) Uani 1 1 d . . . . .
C2 C 0.53982(18) 0.81463(8) 0.14136(16) 0.0464(6) Uani 1 1 d . . . . .
C3 C 0.65268(19) 0.81903(9) 0.16806(18) 0.0578(7) Uani 1 1 d . . . . .
H3 H 0.6905 0.8470 0.1754 0.069 Uiso 1 1 calc R . . . .
C4 C 0.69373(19) 0.77559(10) 0.18049(17) 0.0554(7) Uani 1 1 d . . . . .
H4 H 0.7651 0.7679 0.1977 0.066 Uiso 1 1 calc R . . . .
C5 C 0.60737(18) 0.74311(8) 0.16233(15) 0.0435(6) Uani 1 1 d . . . . .
C6 C 0.61233(17) 0.69409(8) 0.16422(15) 0.0419(5) Uani 1 1 d . . . . .
C7 C 0.73234(18) 0.62832(9) 0.19160(16) 0.0479(6) Uani 1 1 d . . . . .
C8 C 0.65409(18) 0.59605(9) 0.16904(16) 0.0479(6) Uani 1 1 d . . . . .
C9 C 0.54685(17) 0.61307(8) 0.14166(15) 0.0441(6) Uani 1 1 d . . . . .
C10 C 0.44942(17) 0.59277(8) 0.11599(16) 0.0474(6) Uani 1 1 d . . . . .
H10 H 0.4351 0.5608 0.1090 0.057 Uiso 1 1 calc R . . . .
C11 C 0.37333(17) 0.62971(8) 0.10170(15) 0.0422(5) Uani 1 1 d . . . . .
C12 C 0.52976(17) 0.66246(8) 0.14208(14) 0.0424(5) Uani 1 1 d . . . . .
C13 C 0.26252(17) 0.62480(8) 0.07448(16) 0.0453(6) Uani 1 1 d . . . . .
C14 C 0.19079(17) 0.66221(8) 0.05789(15) 0.0440(6) Uani 1 1 d . . . . .
C15 C 0.07761(18) 0.65894(8) 0.02843(16) 0.0490(6) Uani 1 1 d . . . . .
H15 H 0.0381 0.6314 0.0189 0.059 Uiso 1 1 calc R . . . .
C16 C 0.03881(17) 0.70341(8) 0.01708(16) 0.0455(6) Uani 1 1 d . . . . .
C17 C -0.06460(18) 0.72444(9) -0.01166(16) 0.0485(6) Uani 1 1 d . . . . .
C18 C -0.07140(18) 0.77183(9) -0.01594(17) 0.0497(6) Uani 1 1 d . . . . .
C19 C 0.11776(17) 0.78239(8) 0.03684(16) 0.0471(6) Uani 1 1 d . . . . .
C20 C 0.12904(17) 0.73397(8) 0.04151(15) 0.0433(6) Uani 1 1 d . . . . .
C21 C 0.19804(18) 0.81648(8) 0.05577(15) 0.0455(6) Uani 1 1 d . . . . .
C22 C 0.1841(2) 0.86631(9) 0.04472(18) 0.0597(7) Uani 1 1 d . . . . .
H22 H 0.1203 0.8824 0.0258 0.072 Uiso 1 1 calc R . . . .
C23 C 0.2819(2) 0.88523(9) 0.06727(18) 0.0590(7) Uani 1 1 d . . . . .
H23 H 0.2980 0.9169 0.0660 0.071 Uiso 1 1 calc R . . . .
C24 C 0.35654(18) 0.84734(8) 0.09355(16) 0.0461(6) Uani 1 1 d . . . . .
C25 C 0.5101(2) 0.90095(9) 0.12691(18) 0.0535(6) Uani 1 1 d . . . . .
C26 C 0.5020(2) 0.93107(10) 0.1877(2) 0.0706(8) Uani 1 1 d . . . . .
H26 H 0.4696 0.9210 0.2248 0.085 Uiso 1 1 calc R . . . .
C27 C 0.5421(3) 0.97621(12) 0.1934(3) 0.0983(12) Uani 1 1 d . . . . .
H27 H 0.5368 0.9960 0.2348 0.118 Uiso 1 1 calc R . . . .
C28 C 0.5881(3) 0.99203(13) 0.1409(3) 0.1013(14) Uani 1 1 d . . . . .
H28 H 0.6146 1.0225 0.1456 0.122 Uiso 1 1 calc R . . . .
C29 C 0.5958(3) 0.96250(13) 0.0795(3) 0.1083(14) Uani 1 1 d . . . . .
H29 H 0.6272 0.9732 0.0423 0.130 Uiso 1 1 calc R . . . .
C30 C 0.5569(3) 0.91707(11) 0.0730(2) 0.0840(10) Uani 1 1 d . . . . .
H30 H 0.5627 0.8974 0.0315 0.101 Uiso 1 1 calc R . . . .
C31 C 0.84808(18) 0.61979(9) 0.22069(17) 0.0506(6) Uani 1 1 d . . . . .
C32 C 0.9131(2) 0.64237(12) 0.28969(19) 0.0730(9) Uani 1 1 d . . . . .
H32 H 0.8842 0.6631 0.3180 0.088 Uiso 1 1 calc R . . . .
C33 C 1.0209(2) 0.63476(12) 0.3179(2) 0.0814(10) Uani 1 1 d . . . . .
H33 H 1.0643 0.6498 0.3652 0.098 Uiso 1 1 calc R . . . .
C34 C 1.0625(2) 0.60467(11) 0.2750(2) 0.0689(8) Uani 1 1 d . . . . .
C35 C 0.9998(2) 0.58313(11) 0.2045(2) 0.0807(10) Uani 1 1 d . . . . .
H35 H 1.0295 0.5635 0.1750 0.097 Uiso 1 1 calc R . . . .
C36 C 0.8919(2) 0.59059(11) 0.1771(2) 0.0718(9) Uani 1 1 d . . . . .
H36 H 0.8489 0.5759 0.1293 0.086 Uiso 1 1 calc R . . . .
C37 C 0.67346(17) 0.54445(9) 0.17473(17) 0.0496(6) Uani 1 1 d . . . . .
C38 C 0.7227(2) 0.52309(11) 0.2510(2) 0.0720(8) Uani 1 1 d . . . . .
H38 H 0.7459 0.5414 0.2987 0.086 Uiso 1 1 calc R . . . .
C39 C 0.7376(3) 0.47462(12) 0.2568(3) 0.0877(10) Uani 1 1 d . . . . .
H39 H 0.7707 0.4605 0.3078 0.105 Uiso 1 1 calc R . . . .
C40 C 0.7030(2) 0.44829(11) 0.1866(3) 0.0749(10) Uani 1 1 d . . . . .
C41 C 0.6550(2) 0.46821(10) 0.1111(2) 0.0739(9) Uani 1 1 d . . . . .
H41 H 0.6333 0.4495 0.0639 0.089 Uiso 1 1 calc R . . . .
C42 C 0.6388(2) 0.51603(10) 0.1048(2) 0.0616(7) Uani 1 1 d . . . . .
H42 H 0.6043 0.5294 0.0533 0.074 Uiso 1 1 calc R . . . .
C43 C 0.21935(17) 0.57585(9) 0.05939(18) 0.0499(6) Uani 1 1 d . . . . .
C44 C 0.2395(2) 0.54383(10) 0.1236(2) 0.0706(8) Uani 1 1 d . . . . .
H44 H 0.2786 0.5529 0.1773 0.085 Uiso 1 1 calc R . . . .
C45 C 0.2013(3) 0.49803(12) 0.1082(3) 0.0967(12) Uani 1 1 d . . . . .
H45 H 0.2150 0.4767 0.1516 0.116 Uiso 1 1 calc R . . . .
C46 C 0.1433(3) 0.48406(13) 0.0289(3) 0.0974(14) Uani 1 1 d . . . . .
H46 H 0.1187 0.4533 0.0187 0.117 Uiso 1 1 calc R . . . .
C47 C 0.1224(2) 0.51552(12) -0.0341(3) 0.0887(11) Uani 1 1 d . . . . .
H47 H 0.0825 0.5063 -0.0875 0.106 Uiso 1 1 calc R . . . .
C48 C 0.1599(2) 0.56133(10) -0.0198(2) 0.0671(8) Uani 1 1 d . . . . .
H48 H 0.1449 0.5824 -0.0636 0.080 Uiso 1 1 calc R . . . .
C49 C -0.15804(17) 0.69288(9) -0.03247(16) 0.0462(6) Uani 1 1 d . . . . .
C50 C -0.2251(2) 0.69336(11) 0.01284(18) 0.0630(7) Uani 1 1 d . . . . .
H50 H -0.2128 0.7140 0.0571 0.076 Uiso 1 1 calc R . . . .
C51 C -0.3106(2) 0.66332(13) -0.0070(2) 0.0761(9) Uani 1 1 d . . . . .
H51 H -0.3565 0.6642 0.0230 0.091 Uiso 1 1 calc R . . . .
C52 C -0.3276(2) 0.63242(10) -0.07087(19) 0.0636(8) Uani 1 1 d . . . . .
C53 C -0.2637(2) 0.63129(10) -0.1171(2) 0.0655(8) Uani 1 1 d . . . . .
H53 H -0.2771 0.6105 -0.1613 0.079 Uiso 1 1 calc R . . . .
C54 C -0.1786(2) 0.66141(10) -0.09774(19) 0.0609(7) Uani 1 1 d . . . . .
H54 H -0.1342 0.6606 -0.1290 0.073 Uiso 1 1 calc R . . . .
C55 C -0.16727(18) 0.80199(9) -0.04539(16) 0.0478(6) Uani 1 1 d . . . . .
C56 C -0.1648(2) 0.84695(11) -0.0141(2) 0.0745(9) Uani 1 1 d . . . . .
H56 H -0.1042 0.8573 0.0273 0.089 Uiso 1 1 calc R . . . .
C57 C -0.2509(2) 0.87704(11) -0.0432(2) 0.0823(10) Uani 1 1 d . . . . .
H57 H -0.2484 0.9072 -0.0216 0.099 Uiso 1 1 calc R . . . .
C58 C -0.3396(2) 0.86133(11) -0.10446(19) 0.0618(8) Uani 1 1 d . . . . .
C59 C -0.3444(2) 0.81678(10) -0.13669(17) 0.0599(7) Uani 1 1 d . . . . .
H59 H -0.4052 0.8066 -0.1780 0.072 Uiso 1 1 calc R . . . .
C60 C -0.25800(19) 0.78736(10) -0.10699(17) 0.0546(7) Uani 1 1 d . . . . .
H60 H -0.2610 0.7573 -0.1288 0.065 Uiso 1 1 calc R . . . .
C61 C 0.4136(2) 0.77746(11) 0.29821(19) 0.0708(8) Uani 1 1 d . . . . .
H61 H 0.4273 0.8046 0.2734 0.085 Uiso 1 1 calc R . . . .
C62 C 0.4309(3) 0.77829(14) 0.3808(2) 0.0961(12) Uani 1 1 d . . . . .
H62 H 0.4564 0.8053 0.4116 0.115 Uiso 1 1 calc R . . . .
C63 C 0.4102(4) 0.73868(17) 0.4179(2) 0.1155(15) Uani 1 1 d . . . . .
H63 H 0.4214 0.7384 0.4744 0.139 Uiso 1 1 calc R . . . .
C64 C 0.3733(3) 0.69997(15) 0.3712(2) 0.1068(13) Uani 1 1 d . . . . .
H64 H 0.3583 0.6727 0.3950 0.128 Uiso 1 1 calc R . . . .
C65 C 0.3583(3) 0.70168(11) 0.2877(2) 0.0754(9) Uani 1 1 d . . . . .
H65 H 0.3332 0.6750 0.2559 0.090 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.0817(18) . ?
Zn1 N2 2.0643(18) . ?
Zn1 N3 2.0585(19) . ?
Zn1 N4 2.0748(19) . ?
Zn1 N72 2.134(2) . ?
Cl1 C34 1.739(3) . ?
Cl2 C40 1.748(3) . ?
Cl3 C52 1.748(3) . ?
Cl4 C58 1.742(3) . ?
O1 C6 1.388(2) . ?
O1 C7 1.375(3) . ?
O2 C18 1.381(3) . ?
O2 C19 1.381(3) . ?
N1 C2 1.381(3) . ?
N1 C5 1.373(3) . ?
N2 C11 1.390(3) . ?
N2 C12 1.367(3) . ?
N3 C14 1.394(3) . ?
N3 C20 1.350(3) . ?
N4 C21 1.362(3) . ?
N4 C24 1.383(3) . ?
N72 C61 1.330(3) . ?
N72 C65 1.330(3) . ?
C1 C2 1.411(3) . ?
C1 C24 1.403(3) . ?
C1 C25 1.500(3) . ?
C2 C3 1.437(3) . ?
C3 C4 1.341(4) . ?
C4 C5 1.435(3) . ?
C5 C6 1.396(3) . ?
C6 C12 1.380(3) . ?
C7 C8 1.352(3) . ?
C7 C31 1.487(3) . ?
C8 C9 1.443(3) . ?
C8 C37 1.488(3) . ?
C9 C10 1.363(3) . ?
C9 C12 1.424(3) . ?
C10 C11 1.430(3) . ?
C11 C13 1.411(3) . ?
C13 C14 1.400(3) . ?
C13 C43 1.498(3) . ?
C14 C15 1.437(3) . ?
C15 C16 1.358(3) . ?
C16 C17 1.441(3) . ?
C16 C20 1.436(3) . ?
C17 C18 1.352(3) . ?
C17 C49 1.487(3) . ?
C18 C55 1.489(3) . ?
C19 C20 1.386(3) . ?
C19 C21 1.406(3) . ?
C21 C22 1.434(3) . ?
C22 C23 1.353(3) . ?
C23 C24 1.438(3) . ?
C25 C26 1.384(4) . ?
C25 C30 1.364(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.333(5) . ?
C28 C29 1.379(5) . ?
C29 C30 1.385(4) . ?
C31 C32 1.371(4) . ?
C31 C36 1.377(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.367(4) . ?
C34 C35 1.365(4) . ?
C35 C36 1.384(4) . ?
C37 C38 1.392(4) . ?
C37 C42 1.392(4) . ?
C38 C39 1.392(4) . ?
C39 C40 1.360(5) . ?
C40 C41 1.361(5) . ?
C41 C42 1.377(4) . ?
C43 C44 1.385(4) . ?
C43 C48 1.387(4) . ?
C44 C45 1.393(4) . ?
C45 C46 1.378(5) . ?
C46 C47 1.359(5) . ?
C47 C48 1.389(4) . ?
C49 C50 1.378(3) . ?
C49 C54 1.388(4) . ?
C50 C51 1.381(4) . ?
C51 C52 1.363(4) . ?
C52 C53 1.354(4) . ?
C53 C54 1.378(4) . ?
C55 C56 1.383(4) . ?
C55 C60 1.382(3) . ?
C56 C57 1.391(4) . ?
C57 C58 1.371(4) . ?
C58 C59 1.376(4) . ?
C59 C60 1.383(3) . ?
C61 C62 1.358(4) . ?
C62 C63 1.369(5) . ?
C63 C64 1.354(5) . ?
C64 C65 1.379(4) . ?

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
N1 Zn1 N72 97.81(8) . . ?
N2 Zn1 N1 89.65(7) . . ?
N2 Zn1 N4 159.52(8) . . ?
N2 Zn1 N72 99.26(8) . . ?
N3 Zn1 N1 159.40(8) . . ?
N3 Zn1 N2 85.17(7) . . ?
N3 Zn1 N4 89.95(7) . . ?
N3 Zn1 N72 102.70(8) . . ?
N4 Zn1 N1 87.98(7) . . ?
N4 Zn1 N72 101.21(8) . . ?
C7 O1 C6 121.68(18) . . ?
C19 O2 C18 122.01(19) . . ?
C2 N1 Zn1 126.75(15) . . ?
C5 N1 Zn1 125.64(15) . . ?
C5 N1 C2 106.61(18) . . ?
C11 N2 Zn1 130.34(14) . . ?
C12 N2 Zn1 123.83(15) . . ?
C12 N2 C11 105.20(18) . . ?
C14 N3 Zn1 129.84(15) . . ?
C20 N3 Zn1 123.78(15) . . ?
C20 N3 C14 105.62(18) . . ?
C21 N4 Zn1 126.43(16) . . ?
C21 N4 C24 106.07(19) . . ?
C24 N4 Zn1 127.23(15) . . ?
C61 N72 Zn1 121.19(19) . . ?
C61 N72 C65 117.1(3) . . ?
C65 N72 Zn1 121.52(19) . . ?
C2 C1 C25 117.4(2) . . ?
C24 C1 C2 125.5(2) . . ?
C24 C1 C25 117.0(2) . . ?
N1 C2 C1 125.2(2) . . ?
N1 C2 C3 108.9(2) . . ?
C1 C2 C3 125.9(2) . . ?
C4 C3 C2 107.7(2) . . ?
C3 C4 C5 107.4(2) . . ?
N1 C5 C4 109.4(2) . . ?
N1 C5 C6 123.0(2) . . ?
C6 C5 C4 127.6(2) . . ?
O1 C6 C5 114.47(19) . . ?
C12 C6 O1 117.4(2) . . ?
C12 C6 C5 128.1(2) . . ?
O1 C7 C31 109.2(2) . . ?
C8 C7 O1 123.1(2) . . ?
C8 C7 C31 127.7(2) . . ?
C7 C8 C9 117.5(2) . . ?
C7 C8 C37 123.3(2) . . ?
C9 C8 C37 119.1(2) . . ?
C10 C9 C8 135.3(2) . . ?
C10 C9 C12 106.28(19) . . ?
C12 C9 C8 118.4(2) . . ?
C9 C10 C11 107.4(2) . . ?
N2 C11 C10 109.70(19) . . ?
N2 C11 C13 123.4(2) . . ?
C13 C11 C10 126.9(2) . . ?
N2 C12 C6 126.7(2) . . ?
N2 C12 C9 111.4(2) . . ?
C6 C12 C9 121.9(2) . . ?
C11 C13 C43 117.0(2) . . ?
C14 C13 C11 124.8(2) . . ?
C14 C13 C43 118.1(2) . . ?
N3 C14 C13 124.0(2) . . ?
N3 C14 C15 109.23(19) . . ?
C13 C14 C15 126.8(2) . . ?
C16 C15 C14 107.5(2) . . ?
C15 C16 C17 135.8(2) . . ?
C15 C16 C20 106.0(2) . . ?
C20 C16 C17 118.2(2) . . ?
C16 C17 C49 118.2(2) . . ?
C18 C17 C16 118.2(2) . . ?
C18 C17 C49 123.6(2) . . ?
O2 C18 C55 108.6(2) . . ?
C17 C18 O2 122.4(2) . . ?
C17 C18 C55 128.9(2) . . ?
O2 C19 C20 117.8(2) . . ?
O2 C19 C21 114.4(2) . . ?
C20 C19 C21 127.7(2) . . ?
N3 C20 C16 111.6(2) . . ?
N3 C20 C19 127.1(2) . . ?
C19 C20 C16 121.3(2) . . ?
N4 C21 C19 122.8(2) . . ?
N4 C21 C22 110.7(2) . . ?
C19 C21 C22 126.5(2) . . ?
C23 C22 C21 106.5(2) . . ?
C22 C23 C24 107.5(2) . . ?
N4 C24 C1 125.2(2) . . ?
N4 C24 C23 109.2(2) . . ?
C1 C24 C23 125.5(2) . . ?
C26 C25 C1 120.1(3) . . ?
C30 C25 C1 121.4(3) . . ?
C30 C25 C26 118.5(3) . . ?
C27 C26 C25 119.9(3) . . ?
C28 C27 C26 121.7(4) . . ?
C27 C28 C29 118.9(3) . . ?
C28 C29 C30 120.5(4) . . ?
C25 C30 C29 120.5(3) . . ?
C32 C31 C7 120.2(2) . . ?
C32 C31 C36 119.1(2) . . ?
C36 C31 C7 120.6(2) . . ?
C31 C32 C33 121.1(3) . . ?
C34 C33 C32 118.8(3) . . ?
C33 C34 Cl1 118.6(2) . . ?
C35 C34 Cl1 120.3(2) . . ?
C35 C34 C33 121.1(2) . . ?
C34 C35 C36 119.7(3) . . ?
C31 C36 C35 120.1(3) . . ?
C38 C37 C8 120.6(3) . . ?
C42 C37 C8 121.1(2) . . ?
C42 C37 C38 118.2(3) . . ?
C37 C38 C39 120.7(3) . . ?
C40 C39 C38 119.0(3) . . ?
C39 C40 Cl2 118.9(3) . . ?
C39 C40 C41 121.6(3) . . ?
C41 C40 Cl2 119.4(3) . . ?
C40 C41 C42 119.9(3) . . ?
C41 C42 C37 120.5(3) . . ?
C44 C43 C13 120.9(3) . . ?
C44 C43 C48 118.5(3) . . ?
C48 C43 C13 120.5(3) . . ?
C43 C44 C45 120.2(3) . . ?
C46 C45 C44 120.5(4) . . ?
C47 C46 C45 119.5(3) . . ?
C46 C47 C48 120.8(4) . . ?
C43 C48 C47 120.5(3) . . ?
C50 C49 C17 121.4(2) . . ?
C50 C49 C54 118.2(2) . . ?
C54 C49 C17 120.3(2) . . ?
C49 C50 C51 120.4(3) . . ?
C52 C51 C50 119.8(3) . . ?
C51 C52 Cl3 118.7(2) . . ?
C53 C52 Cl3 119.9(2) . . ?
C53 C52 C51 121.4(3) . . ?
C52 C53 C54 119.0(3) . . ?
C53 C54 C49 121.3(3) . . ?
C56 C55 C18 119.8(2) . . ?
C60 C55 C18 121.8(2) . . ?
C60 C55 C56 118.3(2) . . ?
C55 C56 C57 121.5(3) . . ?
C58 C57 C56 118.6(3) . . ?
C57 C58 Cl4 118.9(2) . . ?
C57 C58 C59 121.3(2) . . ?
C59 C58 Cl4 119.7(2) . . ?
C58 C59 C60 119.3(3) . . ?
C55 C60 C59 121.0(3) . . ?
N72 C61 C62 123.4(3) . . ?
C61 C62 C63 118.8(3) . . ?
C64 C63 C62 119.0(4) . . ?
C63 C64 C65 118.8(3) . . ?
N72 C65 C64 122.7(3) . . ?

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
Zn1 N1 C2 C1 -11.8(4) . . . . ?
Zn1 N1 C2 C3 168.86(17) . . . . ?
Zn1 N1 C5 C4 -169.24(16) . . . . ?
Zn1 N1 C5 C6 13.1(3) . . . . ?
Zn1 N2 C11 C10 -171.54(16) . . . . ?
Zn1 N2 C11 C13 9.2(3) . . . . ?
Zn1 N2 C12 C6 -8.6(3) . . . . ?
Zn1 N2 C12 C9 171.91(15) . . . . ?
Zn1 N3 C14 C13 -12.4(4) . . . . ?
Zn1 N3 C14 C15 168.44(17) . . . . ?
Zn1 N3 C20 C16 -169.95(16) . . . . ?
Zn1 N3 C20 C19 11.0(3) . . . . ?
Zn1 N4 C21 C19 -8.0(3) . . . . ?
Zn1 N4 C21 C22 173.56(18) . . . . ?
Zn1 N4 C24 C1 7.5(4) . . . . ?
Zn1 N4 C24 C23 -174.08(17) . . . . ?
Zn1 N72 C61 C62 -174.4(3) . . . . ?
Zn1 N72 C65 C64 174.8(3) . . . . ?
Cl1 C34 C35 C36 177.9(3) . . . . ?
Cl2 C40 C41 C42 -179.9(2) . . . . ?
Cl3 C52 C53 C54 -179.2(2) . . . . ?
Cl4 C58 C59 C60 176.9(2) . . . . ?
O1 C6 C12 N2 178.0(2) . . . . ?
O1 C6 C12 C9 -2.6(3) . . . . ?
O1 C7 C8 C9 0.1(4) . . . . ?
O1 C7 C8 C37 -177.1(2) . . . . ?
O1 C7 C31 C32 47.7(3) . . . . ?
O1 C7 C31 C36 -129.8(3) . . . . ?
O2 C18 C55 C56 -28.5(3) . . . . ?
O2 C18 C55 C60 147.8(2) . . . . ?
O2 C19 C20 N3 178.7(2) . . . . ?
O2 C19 C20 C16 -0.3(3) . . . . ?
O2 C19 C21 N4 179.5(2) . . . . ?
O2 C19 C21 C22 -2.3(4) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
N1 C5 C6 O1 179.7(2) . . . . ?
N1 C5 C6 C12 1.6(4) . . . . ?
N2 C11 C13 C14 2.0(4) . . . . ?
N2 C11 C13 C43 179.6(2) . . . . ?
N3 C14 C15 C16 1.9(3) . . . . ?
N4 C21 C22 C23 1.1(3) . . . . ?
N72 C61 C62 C63 -0.5(6) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C25 C26 C27 -180.0(3) . . . . ?
C1 C25 C30 C29 179.5(3) . . . . ?
C2 N1 C5 C4 -0.1(3) . . . . ?
C2 N1 C5 C6 -177.8(2) . . . . ?
C2 C1 C24 N4 2.4(4) . . . . ?
C2 C1 C24 C23 -175.8(3) . . . . ?
C2 C1 C25 C26 -110.7(3) . . . . ?
C2 C1 C25 C30 70.2(4) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 0.3(3) . . . . ?
C3 C4 C5 C6 177.8(3) . . . . ?
C4 C5 C6 O1 2.4(4) . . . . ?
C4 C5 C6 C12 -175.7(3) . . . . ?
C5 N1 C2 C1 179.2(2) . . . . ?
C5 N1 C2 C3 -0.1(3) . . . . ?
C5 C6 C12 N2 -4.0(4) . . . . ?
C5 C6 C12 C9 175.4(2) . . . . ?
C6 O1 C7 C8 0.2(4) . . . . ?
C6 O1 C7 C31 179.6(2) . . . . ?
C7 O1 C6 C5 -177.3(2) . . . . ?
C7 O1 C6 C12 1.0(3) . . . . ?
C7 C8 C9 C10 -178.7(3) . . . . ?
C7 C8 C9 C12 -1.6(3) . . . . ?
C7 C8 C37 C38 62.8(3) . . . . ?
C7 C8 C37 C42 -120.2(3) . . . . ?
C7 C31 C32 C33 179.7(3) . . . . ?
C7 C31 C36 C35 179.6(3) . . . . ?
C8 C7 C31 C32 -132.9(3) . . . . ?
C8 C7 C31 C36 49.6(4) . . . . ?
C8 C9 C10 C11 176.7(3) . . . . ?
C8 C9 C12 N2 -177.6(2) . . . . ?
C8 C9 C12 C6 3.0(3) . . . . ?
C8 C37 C38 C39 177.8(2) . . . . ?
C8 C37 C42 C41 -178.5(2) . . . . ?
C9 C8 C37 C38 -114.4(3) . . . . ?
C9 C8 C37 C42 62.7(3) . . . . ?
C9 C10 C11 N2 0.8(3) . . . . ?
C9 C10 C11 C13 180.0(2) . . . . ?
C10 C9 C12 N2 0.3(3) . . . . ?
C10 C9 C12 C6 -179.2(2) . . . . ?
C10 C11 C13 C14 -177.1(2) . . . . ?
C10 C11 C13 C43 0.5(4) . . . . ?
C11 N2 C12 C6 179.6(2) . . . . ?
C11 N2 C12 C9 0.2(3) . . . . ?
C11 C13 C14 N3 -0.4(4) . . . . ?
C11 C13 C14 C15 178.5(2) . . . . ?
C11 C13 C43 C44 64.3(3) . . . . ?
C11 C13 C43 C48 -114.5(3) . . . . ?
C12 N2 C11 C10 -0.6(3) . . . . ?
C12 N2 C11 C13 -179.8(2) . . . . ?
C12 C9 C10 C11 -0.6(3) . . . . ?
C13 C14 C15 C16 -177.2(3) . . . . ?
C13 C43 C44 C45 -178.1(2) . . . . ?
C13 C43 C48 C47 178.1(2) . . . . ?
C14 N3 C20 C16 0.9(3) . . . . ?
C14 N3 C20 C19 -178.1(2) . . . . ?
C14 C13 C43 C44 -118.0(3) . . . . ?
C14 C13 C43 C48 63.3(3) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C14 C15 C16 C20 -1.2(3) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C15 C16 C17 C49 3.3(5) . . . . ?
C15 C16 C20 N3 0.2(3) . . . . ?
C15 C16 C20 C19 179.3(2) . . . . ?
C16 C17 C18 O2 -1.2(4) . . . . ?
C16 C17 C18 C55 178.1(3) . . . . ?
C16 C17 C49 C50 114.1(3) . . . . ?
C16 C17 C49 C54 -64.8(3) . . . . ?
C17 C16 C20 N3 -179.9(2) . . . . ?
C17 C16 C20 C19 -0.8(4) . . . . ?
C17 C18 C55 C56 152.1(3) . . . . ?
C17 C18 C55 C60 -31.5(4) . . . . ?
C17 C49 C50 C51 -179.2(3) . . . . ?
C17 C49 C54 C53 178.9(3) . . . . ?
C18 O2 C19 C20 0.7(3) . . . . ?
C18 O2 C19 C21 178.4(2) . . . . ?
C18 C17 C49 C50 -63.9(4) . . . . ?
C18 C17 C49 C54 117.3(3) . . . . ?
C18 C55 C56 C57 176.6(3) . . . . ?
C18 C55 C60 C59 -176.5(2) . . . . ?
C19 O2 C18 C17 0.1(4) . . . . ?
C19 O2 C18 C55 -179.3(2) . . . . ?
C19 C21 C22 C23 -177.2(3) . . . . ?
C20 N3 C14 C13 177.4(2) . . . . ?
C20 N3 C14 C15 -1.7(3) . . . . ?
C20 C16 C17 C18 1.5(4) . . . . ?
C20 C16 C17 C49 -176.6(2) . . . . ?
C20 C19 C21 N4 -3.0(4) . . . . ?
C20 C19 C21 C22 175.2(3) . . . . ?
C21 N4 C24 C1 -178.2(2) . . . . ?
C21 N4 C24 C23 0.2(3) . . . . ?
C21 C19 C20 N3 1.3(4) . . . . ?
C21 C19 C20 C16 -177.7(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C23 C24 N4 0.5(3) . . . . ?
C22 C23 C24 C1 178.9(3) . . . . ?
C24 N4 C21 C19 177.6(2) . . . . ?
C24 N4 C21 C22 -0.8(3) . . . . ?
C24 C1 C2 N1 -0.1(4) . . . . ?
C24 C1 C2 C3 179.2(3) . . . . ?
C24 C1 C25 C26 69.8(3) . . . . ?
C24 C1 C25 C30 -109.3(3) . . . . ?
C25 C1 C2 N1 -179.5(2) . . . . ?
C25 C1 C2 C3 -0.2(4) . . . . ?
C25 C1 C24 N4 -178.2(2) . . . . ?
C25 C1 C24 C23 3.6(4) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C31 C7 C8 C9 -179.1(2) . . . . ?
C31 C7 C8 C37 3.7(4) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C31 C36 C35 2.0(5) . . . . ?
C32 C33 C34 Cl1 -178.6(3) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 C36 -2.1(6) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C36 C31 C32 C33 -2.7(5) . . . . ?
C37 C8 C9 C10 -1.4(4) . . . . ?
C37 C8 C9 C12 175.7(2) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 -1.4(4) . . . . ?
C38 C39 C40 Cl2 179.2(2) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C40 C41 C42 C37 1.7(4) . . . . ?
C42 C37 C38 C39 0.6(4) . . . . ?
C43 C13 C14 N3 -178.0(2) . . . . ?
C43 C13 C14 C15 1.0(4) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C43 C48 C47 -0.7(4) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C45 C46 C47 C48 0.8(5) . . . . ?
C46 C47 C48 C43 -0.1(5) . . . . ?
C48 C43 C44 C45 0.7(4) . . . . ?
C49 C17 C18 O2 176.8(2) . . . . ?
C49 C17 C18 C55 -3.9(4) . . . . ?
C49 C50 C51 C52 1.2(5) . . . . ?
C50 C49 C54 C53 0.0(4) . . . . ?
C50 C51 C52 Cl3 178.9(2) . . . . ?
C50 C51 C52 C53 -1.8(5) . . . . ?
C51 C52 C53 C54 1.5(5) . . . . ?
C52 C53 C54 C49 -0.5(5) . . . . ?
C54 C49 C50 C51 -0.3(4) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C55 C60 C59 -0.2(4) . . . . ?
C56 C57 C58 Cl4 -177.0(3) . . . . ?
C56 C57 C58 C59 0.3(5) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
C58 C59 C60 C55 0.2(4) . . . . ?
C60 C55 C56 C57 0.2(5) . . . . ?
C61 N72 C65 C64 -0.1(5) . . . . ?
C61 C62 C63 C64 0.1(7) . . . . ?
C62 C63 C64 C65 0.3(7) . . . . ?
C63 C64 C65 N72 -0.3(6) . . . . ?
C65 N72 C61 C62 0.6(5) . . . . ?

_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_180623_s1_lcm
_database_code_depnum_ccdc_archive 'CCDC 1852366'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-06-29 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H48 F4 N4 O4 Zn'
_chemical_formula_sum            'C68 H48 F4 N4 O4 Zn'
_chemical_formula_weight         1126.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3cu1
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                   9.8040(6)
_cell_length_b                   10.8952(7)
_cell_length_c                   13.1775(9)
_cell_angle_alpha                73.385(6)
_cell_angle_beta                 77.153(5)
_cell_angle_gamma                81.794(5)
_cell_volume                     1310.32(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7230
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00   11.00   0.6000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -77.0000 -120.0000 155

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   19.80   0.6000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106  -99.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   53.20   0.6000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106   77.0000    0.0000 157

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   10.20   0.6000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106   38.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00   50.60   0.6000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8106   38.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   84.00   0.6000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000  150.0000 140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0142782000
_diffrn_orient_matrix_UB_12      -0.0202546000
_diffrn_orient_matrix_UB_13      -0.0481764000
_diffrn_orient_matrix_UB_21      -0.0109078000
_diffrn_orient_matrix_UB_22      0.0646363000
_diffrn_orient_matrix_UB_23      -0.0302356000
_diffrn_orient_matrix_UB_31      0.0722732000
_diffrn_orient_matrix_UB_32      0.0078045000
_diffrn_orient_matrix_UB_33      -0.0063335000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3008
_reflns_number_total             5358
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.035
_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)+(0.1008P)²+0.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
;
_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
Zn1 Zn 0.5000 1.0000 0.5000 0.0436(3) Uani 1 2 d S T P . .
F1 F 0.2671(4) 0.5111(4) 1.3313(3) 0.0843(9) Uani 1 1 d . . . . .
F2 F 0.9576(4) 0.8851(4) 1.2063(3) 0.0843(9) Uani 1 1 d . . . . .
O1 O 0.6976(3) 0.9360(3) 0.8120(3) 0.0392(8) Uani 1 1 d . . . . .
O2 O 0.6319(4) 0.8146(4) 0.4461(4) 0.0639(12) Uani 1 1 d . . . . .
N1 N 0.3229(4) 0.9425(3) 0.4710(3) 0.0346(9) Uani 1 1 d . . . . .
N2 N 0.5491(4) 1.1069(3) 0.3443(3) 0.0341(9) Uani 1 1 d . . . . .
C1 C 0.2861(5) 0.9691(4) 0.3730(4) 0.0352(11) Uani 1 1 d . . . . .
C2 C 0.1663(5) 0.9001(5) 0.3822(4) 0.0452(13) Uani 1 1 d . . . . .
H2 H 0.1192 0.9042 0.3272 0.054 Uiso 1 1 calc R . . . .
C3 C 0.1358(5) 0.8294(5) 0.4846(4) 0.0454(13) Uani 1 1 d . . . . .
H3 H 0.0650 0.7736 0.5132 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2325(5) 0.8553(4) 0.5425(4) 0.0330(11) Uani 1 1 d . . . . .
C5 C 0.2366(5) 0.8008(4) 0.6526(4) 0.0332(11) Uani 1 1 d . . . . .
C6 C 0.1288(5) 0.7087(4) 0.7177(4) 0.0336(11) Uani 1 1 d . . . . .
C7 C -0.0140(5) 0.7421(5) 0.7244(4) 0.0441(13) Uani 1 1 d . . . . .
H7 H -0.0456 0.8233 0.6867 0.053 Uiso 1 1 calc R . . . .
C8 C -0.1097(6) 0.6558(6) 0.7865(6) 0.0607(17) Uani 1 1 d . . . . .
H8 H -0.2053 0.6791 0.7898 0.073 Uiso 1 1 calc R . . . .
C9 C -0.0651(7) 0.5362(6) 0.8432(6) 0.070(2) Uani 1 1 d . . . . .
H9 H -0.1302 0.4791 0.8859 0.084 Uiso 1 1 calc R . . . .
C10 C 0.0750(7) 0.5012(6) 0.8369(6) 0.0682(19) Uani 1 1 d . . . . .
H10 H 0.1054 0.4201 0.8757 0.082 Uiso 1 1 calc R . . . .
C11 C 0.1722(6) 0.5859(5) 0.7729(5) 0.0501(14) Uani 1 1 d . . . . .
H11 H 0.2676 0.5601 0.7670 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3361(5) 0.8237(4) 0.7076(4) 0.0322(11) Uani 1 1 d . . . . .
C13 C 0.3389(5) 0.7765(4) 0.8204(4) 0.0336(11) Uani 1 1 d . . . . .
H13 H 0.2741 0.7264 0.8726 0.040 Uiso 1 1 calc R . . . .
C14 C 0.4549(5) 0.8192(4) 0.8365(4) 0.0334(11) Uani 1 1 d . . . . .
C15 C 0.5165(5) 0.8049(4) 0.9289(4) 0.0342(11) Uani 1 1 d . . . . .
C16 C 0.6372(5) 0.8640(4) 0.9128(4) 0.0351(11) Uani 1 1 d . . . . .
C17 C 0.6428(5) 0.9505(4) 0.7199(4) 0.0339(11) Uani 1 1 d . . . . .
C18 C 0.5217(4) 0.8913(4) 0.7324(4) 0.0301(10) Uani 1 1 d . . . . .
C19 C 0.4519(5) 0.7250(4) 1.0361(4) 0.0323(11) Uani 1 1 d . . . . .
C20 C 0.3285(5) 0.7712(5) 1.0918(5) 0.0463(13) Uani 1 1 d . . . . .
H20 H 0.2870 0.8519 1.0620 0.056 Uiso 1 1 calc R . . . .
C21 C 0.2653(6) 0.6984(6) 1.1917(5) 0.0622(17) Uani 1 1 d . . . . .
H21 H 0.1813 0.7284 1.2293 0.075 Uiso 1 1 calc R . . . .
C22 C 0.3301(7) 0.5829(6) 1.2324(6) 0.0661(19) Uani 1 1 d . . . . .
C23 C 0.4496(7) 0.5318(5) 1.1823(6) 0.0659(19) Uani 1 1 d . . . . .
H23 H 0.4890 0.4505 1.2130 0.079 Uiso 1 1 calc R . . . .
C24 C 0.5119(6) 0.6053(5) 1.0828(5) 0.0505(14) Uani 1 1 d . . . . .
H24 H 0.5959 0.5734 1.0467 0.061 Uiso 1 1 calc R . . . .
C25 C 0.7202(5) 0.8641(4) 0.9920(4) 0.0358(11) Uani 1 1 d . . . . .
C26 C 0.6564(5) 0.8797(5) 1.0948(4) 0.0400(12) Uani 1 1 d . . . . .
H26 H 0.5590 0.8864 1.1142 0.048 Uiso 1 1 calc R . . . .
C27 C 0.7353(6) 0.8854(5) 1.1667(5) 0.0473(13) Uani 1 1 d . . . . .
H27 H 0.6927 0.8954 1.2346 0.057 Uiso 1 1 calc R . . . .
C28 C 0.8790(6) 0.8758(5) 1.1360(5) 0.0436(13) Uani 1 1 d . . . . .
C29 C 0.9455(6) 0.8588(5) 1.0385(5) 0.0474(14) Uani 1 1 d . . . . .
H29 H 1.0430 0.8503 1.0212 0.057 Uiso 1 1 calc R . . . .
C30 C 0.8663(5) 0.8543(4) 0.9654(4) 0.0415(12) Uani 1 1 d . . . . .
H30 H 0.9109 0.8447 0.8977 0.050 Uiso 1 1 calc R . . . .
C31 C 0.7668(6) 0.7723(6) 0.4676(6) 0.0661(18) Uani 1 1 d . . . . .
H31A H 0.7650 0.7531 0.5444 0.079 Uiso 1 1 calc R . . . .
H31B H 0.8304 0.8386 0.4304 0.079 Uiso 1 1 calc R . . . .
C32 C 0.8151(8) 0.6541(7) 0.4289(7) 0.096(3) Uani 1 1 d . . . . .
H32A H 0.8637 0.5899 0.4796 0.115 Uiso 1 1 calc R . . . .
H32B H 0.8768 0.6740 0.3588 0.115 Uiso 1 1 calc R . . . .
C33 C 0.6781(10) 0.6078(7) 0.4221(8) 0.107(3) Uani 1 1 d . . . . .
H33A H 0.6773 0.6086 0.3485 0.128 Uiso 1 1 calc R . . . .
H33B H 0.6667 0.5212 0.4677 0.128 Uiso 1 1 calc R . . . .
C34 C 0.5655(7) 0.6986(6) 0.4598(7) 0.085(2) Uani 1 1 d . . . . .
H34A H 0.4924 0.7165 0.4173 0.102 Uiso 1 1 calc R . . . .
H34B H 0.5242 0.6636 0.5349 0.102 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.433(4) . ?
Zn1 O2 2.433(4) 2_676 ?
Zn1 N1 2.072(3) 2_676 ?
Zn1 N1 2.072(3) . ?
Zn1 N2 2.038(4) 2_676 ?
Zn1 N2 2.038(4) . ?
F1 C22 1.374(7) . ?
F2 C28 1.362(6) . ?
O1 C16 1.384(5) . ?
O1 C17 1.394(5) . ?
O2 C31 1.400(7) . ?
O2 C34 1.451(7) . ?
N1 C1 1.358(6) . ?
N1 C4 1.391(5) . ?
N2 C12 1.383(5) 2_676 ?
N2 C18 1.341(6) 2_676 ?
C1 C2 1.448(6) . ?
C1 C17 1.391(7) 2_676 ?
C2 C3 1.340(7) . ?
C3 C4 1.444(6) . ?
C4 C5 1.409(7) . ?
C5 C6 1.506(6) . ?
C5 C12 1.423(6) . ?
C6 C7 1.384(7) . ?
C6 C11 1.385(7) . ?
C7 C8 1.380(7) . ?
C8 C9 1.368(9) . ?
C9 C10 1.362(8) . ?
C10 C11 1.386(8) . ?
C12 N2 1.383(5) 2_676 ?
C12 C13 1.432(6) . ?
C13 C14 1.367(6) . ?
C14 C15 1.437(6) . ?
C14 C18 1.435(6) . ?
C15 C16 1.373(6) . ?
C15 C19 1.487(6) . ?
C16 C25 1.460(6) . ?
C17 C1 1.391(7) 2_676 ?
C17 C18 1.388(6) . ?
C18 N2 1.341(6) 2_676 ?
C19 C20 1.377(7) . ?
C19 C24 1.382(7) . ?
C20 C21 1.388(8) . ?
C21 C22 1.347(8) . ?
C22 C23 1.341(9) . ?
C23 C24 1.383(8) . ?
C25 C26 1.407(7) . ?
C25 C30 1.393(7) . ?
C26 C27 1.368(7) . ?
C27 C28 1.375(7) . ?
C28 C29 1.355(8) . ?
C29 C30 1.380(7) . ?
C31 C32 1.496(9) . ?
C32 C33 1.528(10) . ?
C33 C34 1.472(9) . ?

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
O2 Zn1 O2 180.0 2_676 . ?
N1 Zn1 O2 87.85(14) 2_676 2_676 ?
N1 Zn1 O2 92.15(14) 2_676 . ?
N1 Zn1 O2 87.85(14) . . ?
N1 Zn1 O2 92.15(14) . 2_676 ?
N1 Zn1 N1 180.0 2_676 . ?
N2 Zn1 O2 91.00(15) . 2_676 ?
N2 Zn1 O2 91.00(15) 2_676 . ?
N2 Zn1 O2 89.00(15) 2_676 2_676 ?
N2 Zn1 O2 89.00(15) . . ?
N2 Zn1 N1 88.37(15) 2_676 . ?
N2 Zn1 N1 88.37(15) . 2_676 ?
N2 Zn1 N1 91.63(15) . . ?
N2 Zn1 N1 91.63(15) 2_676 2_676 ?
N2 Zn1 N2 180.0 2_676 . ?
C16 O1 C17 122.5(3) . . ?
C31 O2 Zn1 121.4(4) . . ?
C31 O2 C34 105.3(5) . . ?
C34 O2 Zn1 121.5(4) . . ?
C1 N1 Zn1 125.4(3) . . ?
C1 N1 C4 107.0(4) . . ?
C4 N1 Zn1 127.0(3) . . ?
C12 N2 Zn1 129.9(3) 2_676 . ?
C18 N2 Zn1 123.5(3) 2_676 . ?
C18 N2 C12 106.2(4) 2_676 2_676 ?
N1 C1 C2 109.5(4) . . ?
N1 C1 C17 123.4(4) . 2_676 ?
C17 C1 C2 127.1(5) 2_676 . ?
C3 C2 C1 107.3(5) . . ?
C2 C3 C4 107.6(4) . . ?
N1 C4 C3 108.5(4) . . ?
N1 C4 C5 125.4(4) . . ?
C5 C4 C3 126.1(4) . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C12 125.4(4) . . ?
C12 C5 C6 116.8(4) . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 C11 118.2(5) . . ?
C11 C6 C5 119.6(5) . . ?
C8 C7 C6 120.5(5) . . ?
C9 C8 C7 120.6(6) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 120.2(6) . . ?
C6 C11 C10 120.7(6) . . ?
N2 C12 C5 123.2(4) 2_676 . ?
N2 C12 C13 109.6(4) 2_676 . ?
C5 C12 C13 127.2(4) . . ?
C14 C13 C12 106.9(4) . . ?
C13 C14 C15 134.5(5) . . ?
C13 C14 C18 105.9(4) . . ?
C18 C14 C15 119.5(4) . . ?
C14 C15 C19 119.9(4) . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 C19 122.6(4) . . ?
O1 C16 C25 109.7(4) . . ?
C15 C16 O1 122.0(4) . . ?
C15 C16 C25 128.4(5) . . ?
C1 C17 O1 114.3(4) 2_676 . ?
C18 C17 O1 117.4(4) . . ?
C18 C17 C1 128.1(4) . 2_676 ?
N2 C18 C14 111.4(4) 2_676 . ?
N2 C18 C17 127.5(4) 2_676 . ?
C17 C18 C14 121.1(4) . . ?
C20 C19 C15 119.4(4) . . ?
C20 C19 C24 118.4(5) . . ?
C24 C19 C15 122.2(5) . . ?
C19 C20 C21 120.7(5) . . ?
C22 C21 C20 117.6(6) . . ?
C21 C22 F1 117.4(7) . . ?
C23 C22 F1 117.9(6) . . ?
C23 C22 C21 124.7(6) . . ?
C22 C23 C24 117.2(5) . . ?
C19 C24 C23 121.4(6) . . ?
C26 C25 C16 121.6(4) . . ?
C30 C25 C16 120.2(5) . . ?
C30 C25 C26 118.1(4) . . ?
C27 C26 C25 121.1(5) . . ?
C26 C27 C28 118.3(5) . . ?
F2 C28 C27 118.4(5) . . ?
C29 C28 F2 118.8(5) . . ?
C29 C28 C27 122.8(5) . . ?
C28 C29 C30 119.0(5) . . ?
C29 C30 C25 120.6(5) . . ?
O2 C31 C32 107.9(6) . . ?
C31 C32 C33 103.2(6) . . ?
C34 C33 C32 105.6(6) . . ?
O2 C34 C33 105.7(6) . . ?

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
Zn1 O2 C31 C32 177.4(4) . . . . ?
Zn1 O2 C34 C33 -178.0(5) . . . . ?
Zn1 N1 C1 C2 173.0(3) . . . . ?
Zn1 N1 C1 C17 -6.3(7) . . . 2_676 ?
Zn1 N1 C4 C3 -171.7(3) . . . . ?
Zn1 N1 C4 C5 7.7(7) . . . . ?
F1 C22 C23 C24 -179.9(6) . . . . ?
F2 C28 C29 C30 -177.5(4) . . . . ?
O1 C16 C25 C26 137.1(5) . . . . ?
O1 C16 C25 C30 -40.0(6) . . . . ?
O1 C17 C18 N2 179.5(4) . . . 2_676 ?
O1 C17 C18 C14 0.7(7) . . . . ?
O2 C31 C32 C33 -19.8(8) . . . . ?
N1 C1 C2 C3 -2.2(6) . . . . ?
N1 C4 C5 C6 179.4(4) . . . . ?
N1 C4 C5 C12 -1.8(8) . . . . ?
N2 C12 C13 C14 0.7(5) 2_676 . . . ?
C1 N1 C4 C3 -0.6(5) . . . . ?
C1 N1 C4 C5 178.7(5) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C1 C17 C18 N2 4.0(8) 2_676 . . 2_676 ?
C1 C17 C18 C14 -174.8(5) 2_676 . . . ?
C2 C3 C4 N1 -0.8(6) . . . . ?
C2 C3 C4 C5 179.9(5) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C3 C4 C5 C12 177.5(5) . . . . ?
C4 N1 C1 C2 1.7(5) . . . . ?
C4 N1 C1 C17 -177.5(5) . . . 2_676 ?
C4 C5 C6 C7 -55.8(6) . . . . ?
C4 C5 C6 C11 124.0(5) . . . . ?
C4 C5 C12 N2 -6.9(7) . . . 2_676 ?
C4 C5 C12 C13 176.0(5) . . . . ?
C5 C6 C7 C8 -178.8(5) . . . . ?
C5 C6 C11 C10 177.4(5) . . . . ?
C5 C12 C13 C14 178.2(4) . . . . ?
C6 C5 C12 N2 171.9(4) . . . 2_676 ?
C6 C5 C12 C13 -5.2(7) . . . . ?
C6 C7 C8 C9 0.5(9) . . . . ?
C7 C6 C11 C10 -2.9(8) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C9 C10 C11 C6 2.4(10) . . . . ?
C11 C6 C7 C8 1.4(8) . . . . ?
C12 C5 C6 C7 125.3(5) . . . . ?
C12 C5 C6 C11 -54.9(6) . . . . ?
C12 C13 C14 C15 -179.5(5) . . . . ?
C12 C13 C14 C18 -0.4(5) . . . . ?
C13 C14 C15 C16 -179.9(5) . . . . ?
C13 C14 C15 C19 2.0(8) . . . . ?
C13 C14 C18 N2 0.0(5) . . . 2_676 ?
C13 C14 C18 C17 178.9(4) . . . . ?
C14 C15 C16 O1 0.8(7) . . . . ?
C14 C15 C16 C25 -179.7(4) . . . . ?
C14 C15 C19 C20 -73.8(6) . . . . ?
C14 C15 C19 C24 106.5(6) . . . . ?
C15 C14 C18 N2 179.2(4) . . . 2_676 ?
C15 C14 C18 C17 -1.8(7) . . . . ?
C15 C16 C25 C26 -42.5(7) . . . . ?
C15 C16 C25 C30 140.4(5) . . . . ?
C15 C19 C20 C21 179.6(5) . . . . ?
C15 C19 C24 C23 -179.4(5) . . . . ?
C16 O1 C17 C1 177.3(4) . . . 2_676 ?
C16 O1 C17 C18 1.2(6) . . . . ?
C16 C15 C19 C20 108.3(6) . . . . ?
C16 C15 C19 C24 -71.4(7) . . . . ?
C16 C25 C26 C27 -177.1(4) . . . . ?
C16 C25 C30 C29 177.8(4) . . . . ?
C17 O1 C16 C15 -1.9(7) . . . . ?
C17 O1 C16 C25 178.4(4) . . . . ?
C17 C1 C2 C3 177.0(5) 2_676 . . . ?
C18 C14 C15 C16 1.0(7) . . . . ?
C18 C14 C15 C19 -177.0(4) . . . . ?
C19 C15 C16 O1 178.7(4) . . . . ?
C19 C15 C16 C25 -1.7(8) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C19 C24 C23 0.9(8) . . . . ?
C20 C21 C22 F1 -179.9(5) . . . . ?
C20 C21 C22 C23 -1.6(11) . . . . ?
C21 C22 C23 C24 1.7(11) . . . . ?
C22 C23 C24 C19 -1.4(10) . . . . ?
C24 C19 C20 C21 -0.7(8) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C26 C25 C30 C29 0.6(7) . . . . ?
C26 C27 C28 F2 178.1(4) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C28 C29 C30 C25 -1.5(8) . . . . ?
C30 C25 C26 C27 0.1(7) . . . . ?
C31 O2 C34 C33 -34.7(8) . . . . ?
C31 C32 C33 C34 -1.7(9) . . . . ?
C32 C33 C34 O2 21.6(9) . . . . ?
C34 O2 C31 C32 34.0(7) . . . . ?

_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_lcm-159_sq
_database_code_depnum_ccdc_archive 'CCDC 1865973'
loop_
_audit_author_name
_audit_author_address
'Chengming Li'
;Sichuan University
China
;
_audit_update_record             
;
2018-09-05 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 N4 O3 Zn'
_chemical_formula_sum            'C64 H44 N4 O3 Zn'
_chemical_formula_weight         982.40
_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                   13.4002(4)
_cell_length_b                   13.4625(4)
_cell_length_c                   17.1704(5)
_cell_angle_alpha                103.438(2)
_cell_angle_beta                 101.949(2)
_cell_angle_gamma                98.725(2)
_cell_volume                     2881.73(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8982
_cell_measurement_temperature    293.75(10)
_cell_measurement_theta_max      72.1200
_cell_measurement_theta_min      4.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull blackish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.985
_diffrn_reflns_theta_min         4.338
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.75(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00  106.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00  104.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  106.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   75.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega  -31.00   53.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  104.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   10.00  104.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   98.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   98.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00  109.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  109.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  109.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   57.00  150.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   98.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   91.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   91.00  176.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00  109.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 25 omega   70.00  178.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00   91.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00  116.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 28 omega   37.00  146.00   1.0000   26.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
 29 omega  -33.00   55.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega  -33.00   55.00   1.0000    6.6400
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000   60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0607250000
_diffrn_orient_matrix_UB_12      -0.0045444000
_diffrn_orient_matrix_UB_13      0.0665339000
_diffrn_orient_matrix_UB_21      0.1023694000
_diffrn_orient_matrix_UB_22      0.0073892000
_diffrn_orient_matrix_UB_23      0.0636502000
_diffrn_orient_matrix_UB_31      0.0167035000
_diffrn_orient_matrix_UB_32      0.1200247000
_diffrn_orient_matrix_UB_33      0.0246737000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7927
_reflns_number_total             11234
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       ?
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11234
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.028
_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)+(0.1584P)²+0.6365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C13S-C16S = C16S-C15S = C15S-C14S
 1.5 with sigma of 0.02
 O1-C16S
 2.35 with sigma of 0.02
 C14S-C16S
 2.4 with sigma of 0.02
3. Rigid bond restraints
 O1, C13S, C14S, C15S, C16S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7A, C8A, C9A, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C13S \\sim C14S \\sim C15S \\sim C16S: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(H12)=1-FVAR(2)
 Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(2)
6.a Riding coordinates:
 C010(H010)
6.b Secondary CH2 refined with riding coordinates:
 C13S(H13A,H13B), C14S(H14A,H14B), C15S(H15A,H15B), C16S(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C7(H7),
  C9(H9), C10(H10), C11(H11), C12(H12), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C00D(H00D), C01D(H01D), C01G(H01G), C00I(H00I),
 C01J(H01J), C01K(H01K), C01M(H01M), C00N(H00N), C01P(H01P), C00Q(H00Q),
 C00S(H00S), C00U(H00U), C00W(H00W), C00Z(H00Z)
6.d Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1(C2,C3,C4,C5,C6), C7A(C8A,C9A,C10A,C11A,C12A),
 C7(C8,C9,C10,C11,C12)
;
_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
Zn01 Zn 0.69140(4) 0.81903(4) 0.64716(3) 0.0605(2) Uani 1 1 d . . . . .
C1A C 1.1645(4) 0.9779(6) 0.9418(4) 0.096(3) Uani 0.593(9) 1 d . U P A 1
C2A C 1.2368(6) 1.0105(7) 0.9006(3) 0.129(4) Uani 0.593(9) 1 d G U P A 1
H2A H 1.2209 0.9898 0.8431 0.155 Uiso 0.593(9) 1 calc R . P A 1
C3A C 1.3329(5) 1.0741(7) 0.9453(4) 0.131(4) Uani 0.593(9) 1 d G U P A 1
H3A H 1.3813 1.0959 0.9178 0.157 Uiso 0.593(9) 1 calc R . P A 1
C4A C 1.3568(4) 1.1050(6) 1.0313(4) 0.109(3) Uani 0.593(9) 1 d G U P A 1
H4A H 1.4211 1.1475 1.0612 0.130 Uiso 0.593(9) 1 calc R . P A 1
C5A C 1.2845(5) 1.0724(6) 1.0725(3) 0.110(3) Uani 0.593(9) 1 d G U P A 1
H5A H 1.3004 1.0931 1.1300 0.132 Uiso 0.593(9) 1 calc R . P A 1
C6A C 1.1883(5) 1.0089(6) 1.0278(4) 0.111(3) Uani 0.593(9) 1 d G U P A 1
H6A H 1.1400 0.9870 1.0554 0.133 Uiso 0.593(9) 1 calc R . P A 1
C1 C 1.1721(8) 0.9556(13) 0.9391(13) 0.203(8) Uani 0.407(9) 1 d . U P A 2
C2 C 1.2563(11) 0.9078(12) 0.9331(13) 0.204(8) Uani 0.407(9) 1 d G U P A 2
H2 H 1.2449 0.8380 0.9037 0.245 Uiso 0.407(9) 1 calc R . P A 2
C3 C 1.3574(9) 0.9644(15) 0.9710(13) 0.210(8) Uani 0.407(9) 1 d G U P A 2
H3 H 1.4137 0.9324 0.9670 0.252 Uiso 0.407(9) 1 calc R . P A 2
C4 C 1.3744(8) 1.0687(14) 1.0149(13) 0.216(8) Uani 0.407(9) 1 d G U P A 2
H4 H 1.4421 1.1066 1.0403 0.259 Uiso 0.407(9) 1 calc R . P A 2
C5 C 1.2903(11) 1.1165(12) 1.0209(14) 0.222(8) Uani 0.407(9) 1 d G U P A 2
H5 H 1.3017 1.1862 1.0503 0.266 Uiso 0.407(9) 1 calc R . P A 2
C6 C 1.1891(9) 1.0599(14) 0.9830(14) 0.203(8) Uani 0.407(9) 1 d G U P A 2
H6 H 1.1328 1.0918 0.9870 0.243 Uiso 0.407(9) 1 calc R . P A 2
C7A C 1.0429(7) 0.7826(8) 0.9745(5) 0.104(4) Uani 0.512(12) 1 d . U P B 1
C8A C 0.9940(8) 0.7814(10) 1.0384(6) 0.123(4) Uani 0.512(12) 1 d G U P B 1
H8A H 0.9372 0.8130 1.0407 0.148 Uiso 0.512(12) 1 calc R . P B 1
C9A C 1.0301(9) 0.7331(10) 1.0987(6) 0.137(4) Uani 0.512(12) 1 d G U P B 1
H9A H 0.9974 0.7324 1.1414 0.165 Uiso 0.512(12) 1 calc R . P B 1
C10A C 1.1151(8) 0.6860(9) 1.0953(6) 0.147(4) Uani 0.512(12) 1 d G U P B 1
H10A H 1.1392 0.6537 1.1356 0.176 Uiso 0.512(12) 1 calc R . P B 1
C11A C 1.1640(8) 0.6872(11) 1.0314(7) 0.141(4) Uani 0.512(12) 1 d G U P B 1
H11A H 1.2208 0.6557 1.0291 0.170 Uiso 0.512(12) 1 calc R . P B 1
C12A C 1.1279(8) 0.7355(10) 0.9711(6) 0.127(4) Uani 0.512(12) 1 d G U P B 1
H12A H 1.1605 0.7363 0.9284 0.152 Uiso 0.512(12) 1 calc R . P B 1
C7 C 1.0501(12) 0.6672(11) 0.9562(5) 0.156(5) Uani 0.488(12) 1 d . U P B 2
H7 H 1.0283 0.6288 0.9009 0.187 Uiso 0.488(12) 1 calc R . P B 2
C8 C 1.0439(9) 0.7718(11) 0.9784(6) 0.145(5) Uani 0.488(12) 1 d G U P B 2
C9 C 1.0765(12) 0.8292(9) 1.0610(6) 0.160(5) Uani 0.488(12) 1 d G U P B 2
H9 H 1.0724 0.8992 1.0758 0.192 Uiso 0.488(12) 1 calc R . P B 2
C10 C 1.1153(12) 0.7821(12) 1.1214(5) 0.164(6) Uani 0.488(12) 1 d G U P B 2
H10 H 1.1372 0.8205 1.1767 0.197 Uiso 0.488(12) 1 calc R . P B 2
C11 C 1.1215(11) 0.6776(12) 1.0992(7) 0.178(6) Uani 0.488(12) 1 d G U P B 2
H11 H 1.1475 0.6460 1.1397 0.214 Uiso 0.488(12) 1 calc R . P B 2
C12 C 1.0889(13) 0.6201(10) 1.0166(8) 0.170(6) Uani 0.488(12) 1 d G U P B 2
H12 H 1.0930 0.5502 1.0018 0.204 Uiso 0.488(12) 1 calc R . P B 2
O1 O 0.6185(3) 0.9245(3) 0.7242(2) 0.0870(8) Uani 1 1 d D U . . .
C13S C 0.6396(7) 1.0319(5) 0.7409(6) 0.139(2) Uani 1 1 d D U . . .
H13A H 0.6276 1.0522 0.6897 0.167 Uiso 1 1 calc R . . . .
H13B H 0.7119 1.0603 0.7710 0.167 Uiso 1 1 calc R . . . .
C14S C 0.5134(6) 0.8940(6) 0.7245(5) 0.133(2) Uani 1 1 d D U . . .
H14A H 0.5047 0.8350 0.7477 0.160 Uiso 1 1 calc R . . . .
H14B H 0.4694 0.8737 0.6685 0.160 Uiso 1 1 calc R . . . .
C15S C 0.4840(7) 0.9849(6) 0.7758(5) 0.133(2) Uani 1 1 d D U . . .
H15A H 0.4196 0.9983 0.7464 0.159 Uiso 1 1 calc R . . . .
H15B H 0.4747 0.9721 0.8274 0.159 Uiso 1 1 calc R . . . .
C16S C 0.5698(7) 1.0725(5) 0.7913(5) 0.140(2) Uani 1 1 d D U . . .
H16A H 0.6058 1.0962 0.8495 0.168 Uiso 1 1 calc R . . . .
H16B H 0.5449 1.1301 0.7744 0.168 Uiso 1 1 calc R . . . .
C009 C 0.5707(3) 0.6200(3) 0.6769(2) 0.0585(8) Uani 1 1 d . . . . .
C010 C 0.5840(3) 0.8993(4) 0.4210(3) 0.0741(11) Uani 1 1 d . . . . .
H010 H 0.5929 0.9427 0.3936 0.089 Uiso 1 1 d R . . . .
C011 C 0.7477(4) 1.1962(4) 0.4175(3) 0.0860(13) Uani 1 1 d . . . . .
H011 H 0.7086 1.2460 0.4093 0.103 Uiso 1 1 calc R . . . .
C012 C 0.9015(3) 0.7826(4) 0.8573(3) 0.0763(11) Uani 1 1 d . . . . .
C013 C 0.9697(4) 1.0522(4) 0.7081(3) 0.0800(12) Uani 1 1 d . . . . .
H013 H 1.0330 1.0899 0.7441 0.096 Uiso 1 1 calc R . . . .
C014 C 0.0580(4) 0.4363(5) 0.2867(3) 0.0960(15) Uani 1 1 d . . . . .
H014 H 0.0186 0.3687 0.2630 0.115 Uiso 1 1 calc R . . . .
C015 C 0.0738(4) 0.4143(4) 0.5590(3) 0.0841(12) Uani 1 1 d . . . . .
H015 H 0.0136 0.4341 0.5703 0.101 Uiso 1 1 calc R . . . .
C016 C 0.8300(5) 1.1889(4) 0.3829(4) 0.0915(14) Uani 1 1 d . . . . .
H016 H 0.8469 1.2330 0.3510 0.110 Uiso 1 1 calc R . . . .
C017 C 0.8228(3) 0.7029(4) 0.8501(3) 0.0727(10) Uani 1 1 d . . . . .
H017 H 0.8214 0.6590 0.8846 0.087 Uiso 1 1 calc R . . . .
C018 C 0.8629(4) 1.0501(3) 0.4432(3) 0.0792(12) Uani 1 1 d . . . . .
H018 H 0.9025 1.0007 0.4515 0.095 Uiso 1 1 calc R . . . .
C019 C 0.0833(4) 0.6171(5) 0.2928(3) 0.0913(14) Uani 1 1 d . . . . .
H019 H 0.0619 0.6716 0.2735 0.110 Uiso 1 1 calc R . . . .
C00A C 0.2409(3) 0.4579(3) 0.5311(2) 0.0614(8) Uani 1 1 d . . . . .
C01A C 0.1776(5) 0.2865(4) 0.5401(4) 0.1058(18) Uani 1 1 d . . . . .
H01A H 0.1866 0.2188 0.5377 0.127 Uiso 1 1 calc R . . . .
C00B C 0.6459(3) 0.6254(3) 0.7496(2) 0.0616(8) Uani 1 1 d . . . . .
C01B C 0.0864(5) 0.3149(5) 0.5545(4) 0.1036(17) Uani 1 1 d . . . . .
H01B H 0.0340 0.2660 0.5610 0.124 Uiso 1 1 calc R . . . .
C00C C 0.8261(3) 0.9949(3) 0.6033(2) 0.0630(8) Uani 1 1 d . . . . .
C01C C 0.0268(4) 0.5180(6) 0.2589(3) 0.1002(17) Uani 1 1 d . . . . .
H01C H -0.0335 0.5049 0.2166 0.120 Uiso 1 1 calc R . . . .
C00D C 0.4720(3) 0.5492(3) 0.6446(2) 0.0634(9) Uani 1 1 d . . . . .
H00D H 0.4458 0.4976 0.6672 0.076 Uiso 1 1 calc R . . . .
C01D C 0.8876(5) 1.1155(4) 0.3957(4) 0.1006(17) Uani 1 1 d . . . . .
H01D H 0.9438 1.1098 0.3722 0.121 Uiso 1 1 calc R . . . .
C00E C 0.4230(3) 0.5712(3) 0.5744(2) 0.0576(8) Uani 1 1 d . . . . .
C01E C 1.0036(4) 0.8285(5) 0.9094(3) 0.0947(15) Uani 1 1 d . . . . .
C00F C 0.3214(3) 0.5340(3) 0.5158(2) 0.0595(8) Uani 1 1 d . . . . .
C01F C 1.0604(4) 0.9129(5) 0.8947(3) 0.0992(16) Uani 1 1 d . . . . .
C00G C 0.2049(3) 0.5550(3) 0.3848(2) 0.0670(9) Uani 1 1 d . . . . .
C01G C 0.6233(6) 0.4469(4) 0.7686(4) 0.109(2) Uani 1 1 d . . . . .
H01G H 0.6354 0.4220 0.7169 0.131 Uiso 1 1 calc R . . . .
C00H C 0.3018(3) 0.5782(3) 0.4526(2) 0.0635(8) Uani 1 1 d . . . . .
C00I C 0.1499(3) 0.4852(3) 0.5469(3) 0.0698(10) Uani 1 1 d . . . . .
H00I H 0.1404 0.5527 0.5493 0.084 Uiso 1 1 calc R . . . .
C00J C 0.4672(3) 0.7000(3) 0.5006(2) 0.0574(8) Uani 1 1 d . . . . .
C01J C 0.5872(7) 0.4119(6) 0.8904(5) 0.132(3) Uani 1 1 d . . . . .
H01J H 0.5721 0.3648 0.9205 0.158 Uiso 1 1 calc R . . . .
C00K C 0.9068(3) 0.9629(3) 0.7163(3) 0.0667(9) Uani 1 1 d . . . . .
C01K C 0.6092(6) 0.5831(5) 0.8754(4) 0.114(2) Uani 1 1 d . . . . .
H01K H 0.6111 0.6535 0.8977 0.137 Uiso 1 1 calc R . . . .
C00L C 0.4930(3) 0.6555(3) 0.5651(2) 0.0577(8) Uani 1 1 d . . . . .
C00M C 0.7529(3) 0.9854(3) 0.5291(2) 0.0616(8) Uani 1 1 d . . . . .
C01M C 0.5916(8) 0.5127(7) 0.9213(5) 0.142(3) Uani 1 1 d . . . . .
H01M H 0.5828 0.5367 0.9743 0.171 Uiso 1 1 calc R . . . .
C00N C 0.9211(3) 1.0725(3) 0.6388(3) 0.0741(10) Uani 1 1 d . . . . .
H00N H 0.9446 1.1268 0.6177 0.089 Uiso 1 1 calc R . . . .
C00O C 0.5273(3) 0.7840(3) 0.4833(2) 0.0579(8) Uani 1 1 d . . . . .
C00P C 0.6562(3) 0.9121(3) 0.4980(2) 0.0601(8) Uani 1 1 d . . . . .
C01P C 0.6044(7) 0.3782(5) 0.8158(5) 0.139(3) Uani 1 1 d . . . . .
H01P H 0.6039 0.3078 0.7951 0.167 Uiso 1 1 calc R . . . .
C00Q C 0.5040(3) 0.8220(3) 0.4132(3) 0.0723(11) Uani 1 1 d . . . . .
H00Q H 0.4443 0.7977 0.3696 0.087 Uiso 1 1 calc R . . . .
C00R C 0.7795(3) 1.0578(3) 0.4783(3) 0.0627(8) Uani 1 1 d . . . . .
C00S C 0.1481(3) 0.4546(4) 0.3500(3) 0.0784(11) Uani 1 1 d . . . . .
H00S H 0.1695 0.3996 0.3683 0.094 Uiso 1 1 calc R . . . .
C00T C 0.6241(3) 0.5499(3) 0.7975(3) 0.0694(10) Uani 1 1 d . . . . .
C00U C 0.1735(4) 0.6373(4) 0.3566(3) 0.0771(11) Uani 1 1 d . . . . .
H00U H 0.2124 0.7051 0.3801 0.093 Uiso 1 1 calc R . . . .
C00V C 0.9296(3) 0.9134(3) 0.7793(3) 0.0704(10) Uani 1 1 d . . . . .
C00W C 0.7218(4) 1.1311(3) 0.4644(3) 0.0739(10) Uani 1 1 d . . . . .
H00W H 0.6648 1.1366 0.4869 0.089 Uiso 1 1 calc R . . . .
C00X C 0.8696(3) 0.8280(3) 0.7915(3) 0.0698(10) Uani 1 1 d . . . . .
C00Y C 0.7415(3) 0.6983(3) 0.7793(2) 0.0653(9) Uani 1 1 d . . . . .
C00Z C 0.2549(4) 0.3583(3) 0.5293(3) 0.0824(12) Uani 1 1 d . . . . .
H00Z H 0.3165 0.3394 0.5208 0.099 Uiso 1 1 calc R . . . .
N003 N 0.5821(2) 0.6848(2) 0.62651(19) 0.0586(7) Uani 1 1 d . . . . .
N004 N 0.8192(2) 0.9292(3) 0.6533(2) 0.0630(7) Uani 1 1 d . . . . .
N006 N 0.6201(2) 0.8398(2) 0.53491(18) 0.0571(6) Uani 1 1 d . . . . .
N008 N 0.7726(3) 0.7762(3) 0.7445(2) 0.0652(7) Uani 1 1 d . . . . .
O002 O 0.37320(19) 0.6573(2) 0.44369(16) 0.0623(6) Uani 1 1 d . . . . .
O005 O 1.0249(2) 0.9553(3) 0.8350(2) 0.0807(8) Uani 1 1 d . . . . .


_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 O1 2.191(3) . ?
Zn01 N003 2.054(3) . ?
Zn01 N004 2.056(3) . ?
Zn01 N006 2.068(3) . ?
Zn01 N008 2.048(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C01F 1.484(8) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C01F 1.489(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C7A C01E 1.444(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 C01E 1.599(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
O1 C13S 1.379(7) . ?
O1 C14S 1.407(8) . ?
C13S H13A 0.9700 . ?
C13S H13B 0.9700 . ?
C13S C16S 1.480(9) . ?
C14S H14A 0.9700 . ?
C14S H14B 0.9700 . ?
C14S C15S 1.489(8) . ?
C15S H15A 0.9700 . ?
C15S H15B 0.9700 . ?
C15S C16S 1.448(9) . ?
C16S H16A 0.9700 . ?
C16S H16B 0.9700 . ?
C009 C00B 1.411(5) . ?
C009 C00D 1.426(5) . ?
C009 N003 1.377(4) . ?
C010 H010 0.8397 . ?
C010 C00P 1.424(6) . ?
C010 C00Q 1.336(6) . ?
C011 H011 0.9300 . ?
C011 C016 1.362(7) . ?
C011 C00W 1.375(6) . ?
C012 C017 1.349(6) . ?
C012 C01E 1.426(7) . ?
C012 C00X 1.425(6) . ?
C013 H013 0.9300 . ?
C013 C00K 1.413(6) . ?
C013 C00N 1.342(6) . ?
C014 H014 0.9300 . ?
C014 C01C 1.383(9) . ?
C014 C00S 1.393(7) . ?
C015 H015 0.9300 . ?
C015 C01B 1.361(7) . ?
C015 C00I 1.371(6) . ?
C016 H016 0.9300 . ?
C016 C01D 1.372(8) . ?
C017 H017 0.9300 . ?
C017 C00Y 1.436(5) . ?
C018 H018 0.9300 . ?
C018 C01D 1.381(6) . ?
C018 C00R 1.381(6) . ?
C019 H019 0.9300 . ?
C019 C01C 1.358(8) . ?
C019 C00U 1.396(6) . ?
C00A C00F 1.480(5) . ?
C00A C00I 1.386(5) . ?
C00A C00Z 1.376(6) . ?
C01A H01A 0.9300 . ?
C01A C01B 1.386(8) . ?
C01A C00Z 1.378(7) . ?
C00B C00T 1.481(5) . ?
C00B C00Y 1.408(6) . ?
C01B H01B 0.9300 . ?
C00C C00M 1.403(5) . ?
C00C C00N 1.437(6) . ?
C00C N004 1.374(5) . ?
C01C H01C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00E 1.366(5) . ?
C01D H01D 0.9300 . ?
C00E C00F 1.452(5) . ?
C00E C00L 1.420(5) . ?
C01E C01F 1.373(8) . ?
C00F C00H 1.354(5) . ?
C01F O005 1.325(7) . ?
C00G C00H 1.490(6) . ?
C00G C00S 1.375(6) . ?
C00G C00U 1.395(6) . ?
C01G H01G 0.9300 . ?
C01G C01P 1.392(7) . ?
C01G C00T 1.359(7) . ?
C00H O002 1.378(4) . ?
C00I H00I 0.9300 . ?
C00J C00L 1.385(5) . ?
C00J C00O 1.412(5) . ?
C00J O002 1.372(4) . ?
C01J H01J 0.9300 . ?
C01J C01M 1.325(11) . ?
C01J C01P 1.336(11) . ?
C00K C00V 1.402(6) . ?
C00K N004 1.356(5) . ?
C01K H01K 0.9300 . ?
C01K C01M 1.390(8) . ?
C01K C00T 1.374(7) . ?
C00L N003 1.355(5) . ?
C00M C00P 1.420(5) . ?
C00M C00R 1.502(5) . ?
C01M H01M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00Q 1.410(5) . ?
C00O N006 1.359(5) . ?
C00P N006 1.363(4) . ?
C01P H01P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R C00W 1.376(6) . ?
C00S H00S 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00X 1.384(6) . ?
C00V O005 1.374(5) . ?
C00W H00W 0.9300 . ?
C00X N008 1.363(5) . ?
C00Y N008 1.375(5) . ?
C00Z H00Z 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N003 Zn01 O1 97.08(13) . . ?
N003 Zn01 N004 166.29(13) . . ?
N003 Zn01 N006 90.84(12) . . ?
N004 Zn01 O1 96.56(14) . . ?
N004 Zn01 N006 88.94(12) . . ?
N006 Zn01 O1 96.99(12) . . ?
N008 Zn01 O1 94.12(13) . . ?
N008 Zn01 N003 86.35(12) . . ?
N008 Zn01 N004 91.24(13) . . ?
N008 Zn01 N006 168.79(13) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C01F 120.4(5) . . ?
C6A C1A C01F 119.5(5) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C01F 127.8(10) . . ?
C6 C1 C01F 111.7(10) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C01E 120.7(5) . . ?
C12A C7A C01E 119.2(5) . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C12 120.0 . . ?
C12 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C01E 120.7(8) . . ?
C9 C8 C01E 119.3(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13S O1 Zn01 125.4(4) . . ?
C13S O1 C14S 106.6(5) . . ?
C14S O1 Zn01 120.3(3) . . ?
O1 C13S H13A 110.1 . . ?
O1 C13S H13B 110.1 . . ?
O1 C13S C16S 108.1(6) . . ?
H13A C13S H13B 108.4 . . ?
C16S C13S H13A 110.1 . . ?
C16S C13S H13B 110.1 . . ?
O1 C14S H14A 110.2 . . ?
O1 C14S H14B 110.2 . . ?
O1 C14S C15S 107.6(6) . . ?
H14A C14S H14B 108.5 . . ?
C15S C14S H14A 110.2 . . ?
C15S C14S H14B 110.2 . . ?
C14S C15S H15A 110.6 . . ?
C14S C15S H15B 110.6 . . ?
H15A C15S H15B 108.8 . . ?
C16S C15S C14S 105.5(6) . . ?
C16S C15S H15A 110.6 . . ?
C16S C15S H15B 110.6 . . ?
C13S C16S H16A 110.7 . . ?
C13S C16S H16B 110.7 . . ?
C15S C16S C13S 105.0(6) . . ?
C15S C16S H16A 110.7 . . ?
C15S C16S H16B 110.7 . . ?
H16A C16S H16B 108.8 . . ?
C00B C009 C00D 126.3(3) . . ?
N003 C009 C00B 124.3(3) . . ?
N003 C009 C00D 109.5(3) . . ?
C00P C010 H010 119.7 . . ?
C00Q C010 H010 132.3 . . ?
C00Q C010 C00P 107.4(3) . . ?
C016 C011 H011 119.6 . . ?
C016 C011 C00W 120.9(4) . . ?
C00W C011 H011 119.6 . . ?
C017 C012 C01E 137.8(5) . . ?
C017 C012 C00X 106.9(4) . . ?
C00X C012 C01E 115.3(4) . . ?
C00K C013 H013 126.4 . . ?
C00N C013 H013 126.4 . . ?
C00N C013 C00K 107.2(4) . . ?
C01C C014 H014 119.8 . . ?
C01C C014 C00S 120.4(5) . . ?
C00S C014 H014 119.8 . . ?
C01B C015 H015 120.1 . . ?
C01B C015 C00I 119.9(5) . . ?
C00I C015 H015 120.1 . . ?
C011 C016 H016 120.4 . . ?
C011 C016 C01D 119.1(4) . . ?
C01D C016 H016 120.4 . . ?
C012 C017 H017 126.3 . . ?
C012 C017 C00Y 107.4(4) . . ?
C00Y C017 H017 126.3 . . ?
C01D C018 H018 119.9 . . ?
C01D C018 C00R 120.3(4) . . ?
C00R C018 H018 119.9 . . ?
C01C C019 H019 120.0 . . ?
C01C C019 C00U 119.9(5) . . ?
C00U C019 H019 120.0 . . ?
C00I C00A C00F 120.7(3) . . ?
C00Z C00A C00F 120.5(4) . . ?
C00Z C00A C00I 118.8(4) . . ?
C01B C01A H01A 119.9 . . ?
C00Z C01A H01A 119.9 . . ?
C00Z C01A C01B 120.3(5) . . ?
C009 C00B C00T 118.6(3) . . ?
C00Y C00B C009 123.8(3) . . ?
C00Y C00B C00T 117.6(3) . . ?
C015 C01B C01A 119.9(4) . . ?
C015 C01B H01B 120.1 . . ?
C01A C01B H01B 120.1 . . ?
C00M C00C C00N 126.3(4) . . ?
N004 C00C C00M 125.1(3) . . ?
N004 C00C C00N 108.6(3) . . ?
C014 C01C H01C 119.7 . . ?
C019 C01C C014 120.6(5) . . ?
C019 C01C H01C 119.7 . . ?
C009 C00D H00D 126.2 . . ?
C00E C00D C009 107.5(3) . . ?
C00E C00D H00D 126.2 . . ?
C016 C01D C018 120.5(5) . . ?
C016 C01D H01D 119.7 . . ?
C018 C01D H01D 119.7 . . ?
C00D C00E C00F 135.8(3) . . ?
C00D C00E C00L 105.7(3) . . ?
C00L C00E C00F 118.4(3) . . ?
C012 C01E C7A 118.1(6) . . ?
C012 C01E C8 115.7(7) . . ?
C01F C01E C7A 123.1(6) . . ?
C01F C01E C8 125.5(7) . . ?
C01F C01E C012 118.7(5) . . ?
C00E C00F C00A 119.7(3) . . ?
C00H C00F C00A 122.6(4) . . ?
C00H C00F C00E 117.5(3) . . ?
C01E C01F C1A 129.4(5) . . ?
C01E C01F C1 121.5(11) . . ?
O005 C01F C1A 107.0(5) . . ?
O005 C01F C1 114.7(11) . . ?
O005 C01F C01E 123.5(5) . . ?
C00S C00G C00H 120.9(4) . . ?
C00S C00G C00U 120.5(4) . . ?
C00U C00G C00H 118.6(4) . . ?
C01P C01G H01G 119.8 . . ?
C00T C01G H01G 119.8 . . ?
C00T C01G C01P 120.5(6) . . ?
C00F C00H C00G 128.3(4) . . ?
C00F C00H O002 122.4(3) . . ?
O002 C00H C00G 109.2(3) . . ?
C015 C00I C00A 121.1(4) . . ?
C015 C00I H00I 119.4 . . ?
C00A C00I H00I 119.4 . . ?
C00L C00J C00O 128.2(3) . . ?
O002 C00J C00L 117.8(3) . . ?
O002 C00J C00O 113.9(3) . . ?
C01M C01J H01J 120.2 . . ?
C01M C01J C01P 119.6(5) . . ?
C01P C01J H01J 120.2 . . ?
C00V C00K C013 126.2(4) . . ?
N004 C00K C013 110.4(4) . . ?
N004 C00K C00V 123.4(4) . . ?
C01M C01K H01K 119.6 . . ?
C00T C01K H01K 119.6 . . ?
C00T C01K C01M 120.8(6) . . ?
C00J C00L C00E 121.4(3) . . ?
N003 C00L C00E 111.6(3) . . ?
N003 C00L C00J 127.0(3) . . ?
C00C C00M C00P 125.1(3) . . ?
C00C C00M C00R 117.3(3) . . ?
C00P C00M C00R 117.5(3) . . ?
C01J C01M C01K 120.7(7) . . ?
C01J C01M H01M 119.6 . . ?
C01K C01M H01M 119.6 . . ?
C013 C00N C00C 107.3(4) . . ?
C013 C00N H00N 126.3 . . ?
C00C C00N H00N 126.3 . . ?
C00Q C00O C00J 127.4(4) . . ?
N006 C00O C00J 122.5(3) . . ?
N006 C00O C00Q 110.1(3) . . ?
C00M C00P C010 125.2(3) . . ?
N006 C00P C010 109.1(3) . . ?
N006 C00P C00M 125.6(3) . . ?
C01G C01P H01P 119.5 . . ?
C01J C01P C01G 121.0(7) . . ?
C01J C01P H01P 119.5 . . ?
C010 C00Q C00O 107.1(4) . . ?
C010 C00Q H00Q 126.5 . . ?
C00O C00Q H00Q 126.5 . . ?
C018 C00R C00M 119.7(4) . . ?
C00W C00R C018 118.6(4) . . ?
C00W C00R C00M 121.7(4) . . ?
C014 C00S H00S 120.5 . . ?
C00G C00S C014 119.0(5) . . ?
C00G C00S H00S 120.5 . . ?
C01G C00T C00B 121.9(4) . . ?
C01G C00T C01K 117.3(4) . . ?
C01K C00T C00B 120.7(4) . . ?
C019 C00U H00U 120.2 . . ?
C00G C00U C019 119.5(5) . . ?
C00G C00U H00U 120.2 . . ?
C00X C00V C00K 128.5(4) . . ?
O005 C00V C00K 114.9(4) . . ?
O005 C00V C00X 116.6(4) . . ?
C011 C00W C00R 120.6(4) . . ?
C011 C00W H00W 119.7 . . ?
C00R C00W H00W 119.7 . . ?
C00V C00X C012 123.8(4) . . ?
N008 C00X C012 110.2(4) . . ?
N008 C00X C00V 125.9(4) . . ?
C00B C00Y C017 125.8(4) . . ?
N008 C00Y C017 109.0(4) . . ?
N008 C00Y C00B 125.2(3) . . ?
C00A C00Z C01A 120.0(4) . . ?
C00A C00Z H00Z 120.0 . . ?
C01A C00Z H00Z 120.0 . . ?
C009 N003 Zn01 129.5(2) . . ?
C00L N003 Zn01 123.5(2) . . ?
C00L N003 C009 105.8(3) . . ?
C00C N004 Zn01 127.1(3) . . ?
C00K N004 Zn01 125.5(3) . . ?
C00K N004 C00C 106.5(3) . . ?
C00O N006 Zn01 126.7(2) . . ?
C00O N006 C00P 106.2(3) . . ?
C00P N006 Zn01 127.0(2) . . ?
C00X N008 Zn01 124.1(3) . . ?
C00X N008 C00Y 106.4(3) . . ?
C00Y N008 Zn01 129.3(3) . . ?
C00J O002 C00H 122.2(3) . . ?
C01F O005 C00V 121.9(4) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 3.448
0 1 0 3.452
0 -1 1 3.775
1 -1 1 5.092
-1 0 1 3.824
0 0 1 2.734
0 1 1 4.958
-1 0 2 5.689

_platon_squeeze_details          
;
TITL lcm-159_a.res in P-1
CELL   13.4002   13.4625   17.1704    103.44    101.95     98.72
SPGR P-1
# Solvent Accessible Volume =       546
# Electrons Found in S.A.V. =       121
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.628 0.291 0.093 !       1.84 eA-3
C102 0.824 0.713 0.190 !       1.75 eA-3
C103 0.611 0.245 0.143 !       1.73 eA-3
C104 0.781 0.655 0.172 !       1.70 eA-3
C105 0.675 0.308 0.216 !       1.58 eA-3
C106 0.779 0.796 0.265 !       1.58 eA-3
C107 0.717 0.330 0.234 !       1.53 eA-3
C108 0.718 0.728 0.264 !       1.43 eA-3
Q109 0.840 0.794 0.217 !       1.41 eA-3
C110 0.721 0.632 0.237 !       1.40 eA-3
C111 0.699 0.388 0.126 !       1.30 eA-3
Q112 0.808 0.935 0.091 !       1.10 eA-3
Q113 0.920 0.907 0.221 !       1.07 eA-3
Q114 0.955 0.212 0.034 !       1.02 eA-3
Q115 0.902 0.962 0.159 !       0.98 eA-3
Q116 0.348 0.234 0.347 !       0.87 eA-3
Q117 0.251 0.130 0.347 !       0.86 eA-3
Q118 0.126 0.750 0.110 !       0.86 eA-3
Q119 0.093 0.826 0.062 !       0.83 eA-3
Q120 0.113 0.670 0.095 !       0.82 eA-3
Q121 0.709 0.896 0.095 !       0.73 eA-3
Q122 0.199 0.557 0.388 !       0.62 eA-3
Q123 0.314 0.170 0.301 !       0.61 eA-3
Q124 0.142 0.169 0.218 !       0.61 eA-3
Q125 0.247 1.002 0.476 !       0.60 eA-3
Q126 0.184 0.058 0.367 !       0.59 eA-3
Q127 0.621 0.877 0.028 !       0.59 eA-3
Q128 0.221 0.221 0.253 !       0.59 eA-3
Q129 0.378 0.660 0.436 !       0.59 eA-3
Q130 0.282 0.090 0.044 !       0.58 eA-3
Q131 0.813 0.935 0.021 !       0.58 eA-3
Q132 0.376 0.158 0.473 !       0.58 eA-3
Q133 0.377 0.435 0.208 !       0.58 eA-3
Q134 0.831 0.041 0.044 !       0.55 eA-3
Q135 0.764 0.548 0.473 !       0.54 eA-3
Q136 0.972 0.047 0.170 !       0.54 eA-3
Q137 0.418 0.306 0.381 !       0.53 eA-3
Q138 0.265 0.209 0.376 !       0.53 eA-3
Q139 0.074 0.628 0.014 !       0.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.293 0.451 0.813 273 61 ' '
2 0.707 0.549 0.187 272 61 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_date_sample_data_collection 2016-11-25
_olex2_submission_special_instructions 'No special instructions were received'
