# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 1894833'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_p21c_a              
;
PROBLEM: Short Inter XH3 .. XHn     H1B      ..H0AD     .       1.89 Ang.
RESPONSE: These are short contacts from disordered solvent to ordered hydrogens - changing the positions of the O/C did not given a satisfactory model
;
_vrf_PLAT413_p21c_a_2            
;
PROBLEM: Short Inter XH3 .. XHn     H3AA     ..H3A      .       1.85 Ang.
RESPONSE: These are short contacts from disordered solvent to ordered hydrogens - changing the positions of the O/C did not given a satisfactory model
;
_vrf_PLAT415_p21c_a              
;
PROBLEM: Short Inter D-H..H-X       H19A     ..H9       .       1.82 Ang.
RESPONSE: These are short contacts from disordered solvent to ordered hydrogens - changing the positions of the O/C did not given a satisfactory model
;
_vrf_PLAT415_p21c_a_2            
;
PROBLEM: Short Inter D-H..H-X       H3       ..H0AD     .       1.99 Ang.
RESPONSE: These are short contacts from disordered solvent to ordered hydrogens - changing the positions of the O/C did not given a satisfactory model
;
# Added during the CSD deposition process: Thursday 23 May 2019 01:56 AM
# end Validation Reply Form

_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H58 N4 O16 Zn3, 2(C H4 O)'
_chemical_formula_sum            'C40 H66 N4 O18 Zn3'
_chemical_formula_weight         1087.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.576(3)
_cell_length_b                   8.0080(16)
_cell_length_c                   21.764(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                90
_cell_volume                     2303.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1608
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Australian synchrotron MX1'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4308
_reflns_number_total             5090
_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       XDS
_computing_data_collection       BlueIce
_computing_data_reduction        XDS
_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         0.692
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0141(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+3.5687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1026
_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, All O(H) groups
2. Restrained distances
 O1AA-C3AA
 1.45 with sigma of 0.02
 O0AA-C0AA
 1.45 with sigma of 0.02
 N2-C14A
 1.45 with sigma of 0.02
 C15-C14 = C14A-C15A
 1.45 with sigma of 0.02
 C15-C14
 1.45 with sigma of 0.02
 C3AA-O1AA
 1.45 with sigma of 0.02
 C0AA-O0AA
 1.45 with sigma of 0.02
 O1AA-C3AA = O0AA-C0AA
 1.45 with sigma of 0.01
 O0AA-C0AA \\sim O1AA-C3AA \\sim O9-C20
 with sigma of 0.001
3. Rigid bond restraints
 C20, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O9 \\sim C20: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
5. Rigid body (RIGU) restrains
 O1AA, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O0AA, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C14(0.75) H14A(0.75) H14B(0.75) C15(0.75) H15A(0.75) H15B(0.75)
 H15C(0.75) O1AA(0.55) H1AA(0.55) C3AA(0.55) H3AA(0.55) H3AB(0.55) H3AC(0.55)
 O0AA(0.33) H0AA(0.33) C0AA(0.33) H0AB(0.33) H0AC(0.33) H0AD(0.33) C15A(0.25)
 H15D(0.25) H15E(0.25) H15F(0.25) C14A(0.25) H14C(0.25) H14D(0.25) O9(0.12)
 H9(0.12) C20(0.12) H20A(0.12) H20B(0.12) H20C(0.12)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C3(H3A,H3B), C1(H1A,H1B), C14(H14A,H14B),
 C14A(H14C,H14D)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C7(H7), C8(H8)
7.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C15(H15A,H15B,
 H15C), C3AA(H3AA,H3AB,H3AC), C0AA(H0AB,H0AC,H0AD), C15A(H15D,H15E,H15F),
 C20(H20A,H20B,H20C)
7.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O3(H3), O1AA(H1AA), O0AA(H0AA), O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.500000 0.500000 0.500000 0.01574(12) Uani 1 2 d S T P . .
Zn02 Zn 0.28297(2) 0.39389(4) 0.43994(2) 0.01852(11) Uani 1 1 d . . . . .
O4 O 0.42515(13) 0.3499(2) 0.42669(8) 0.0173(4) Uani 1 1 d . . . . .
O5 O 0.34758(13) 0.6142(2) 0.47320(9) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.28894(14) 0.2720(2) 0.51915(9) 0.0214(4) Uani 1 1 d . . . . .
O8 O 0.44892(14) 0.3484(2) 0.56227(8) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.21774(15) 0.7760(3) 0.43106(9) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.10847(15) -0.0153(2) 0.34749(9) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.147272 -0.066734 0.377022 0.036 Uiso 1 1 calc GR . . . .
O1 O -0.04756(14) 0.3056(3) 0.26097(10) 0.0338(5) Uani 1 1 d . . . . .
H1 H -0.071248 0.355230 0.226776 0.051 Uiso 1 1 calc GR . . . .
N1 N 0.21754(15) 0.2943(3) 0.35618(10) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.12691(17) 0.4638(3) 0.43382(11) 0.0395(6) Uani 1 1 d . . . . .
H3 H 0.136829 0.565792 0.442002 0.059 Uiso 1 1 calc GR . . . .
N2 N 0.67965(17) 0.2249(3) 0.31356(11) 0.0244(5) Uani 1 1 d D . . . .
C4 C 0.10620(18) 0.2885(3) 0.34128(12) 0.0193(5) Uani 1 1 d . . . . .
C6 C 0.37458(19) 0.2141(3) 0.32606(11) 0.0171(5) Uani 1 1 d . . . . .
C5 C 0.26742(19) 0.2189(3) 0.31998(12) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.227840 0.159656 0.285151 0.023 Uiso 1 1 calc R . . . .
C11 C 0.44967(18) 0.2888(3) 0.37542(11) 0.0151(5) Uani 1 1 d . . . . .
C9 C 0.58137(19) 0.2188(3) 0.31849(11) 0.0172(5) Uani 1 1 d . . . . .
C16 C 0.3096(2) 0.7580(3) 0.45572(11) 0.0186(5) Uani 1 1 d . . . . .
C18 C 0.3697(2) 0.2702(3) 0.56304(12) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.55028(18) 0.2924(3) 0.36970(11) 0.0165(5) Uani 1 1 d . . . . .
H10 H 0.599434 0.346470 0.401579 0.020 Uiso 1 1 calc R . . . .
C7 C 0.4088(2) 0.1352(3) 0.27646(12) 0.0197(5) Uani 1 1 d . . . . .
H7 H 0.360356 0.079430 0.244654 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5071(2) 0.1348(3) 0.27188(12) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.526096 0.078919 0.237845 0.023 Uiso 1 1 calc R . . . .
C2 C 0.05932(19) 0.2903(4) 0.26989(13) 0.0254(6) Uani 1 1 d . . . . .
H2A H 0.086416 0.385470 0.249824 0.030 Uiso 1 1 calc R . . . .
H2B H 0.076215 0.185703 0.250338 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7159(2) 0.1261(4) 0.26628(13) 0.0227(6) Uani 1 1 d . . . . .
H12A H 0.680417 0.017276 0.260994 0.027 Uiso 1 1 calc R . . . .
H12B H 0.789052 0.103744 0.282142 0.027 Uiso 1 1 calc R . . . .
C17 C 0.3794(2) 0.9057(3) 0.46593(14) 0.0262(6) Uani 1 1 d . . . . .
H17A H 0.433051 0.887981 0.503966 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.341162 1.006506 0.471095 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.409579 0.919121 0.429400 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.0726(2) 0.1320(3) 0.37152(13) 0.0214(5) Uani 1 1 d . . . . .
H3A H 0.098866 0.136701 0.417830 0.026 Uiso 1 1 calc R . . . .
H3B H -0.002218 0.128843 0.362901 0.026 Uiso 1 1 calc R . . . .
C13 C 0.6998(2) 0.2110(4) 0.20225(13) 0.0285(6) Uani 1 1 d . . . . .
H13A H 0.728652 0.141599 0.173666 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.733300 0.320258 0.207153 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.627223 0.225998 0.184673 0.043 Uiso 1 1 calc GR . . . .
C1 C 0.0700(2) 0.4448(4) 0.37018(14) 0.0283(6) Uani 1 1 d . . . . .
H1A H 0.079214 0.544366 0.345123 0.034 Uiso 1 1 calc R . . . .
H1B H -0.002902 0.434298 0.369579 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3675(3) 0.1627(4) 0.61940(14) 0.0329(7) Uani 1 1 d . . . . .
H19A H 0.299186 0.163749 0.627239 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.415625 0.206439 0.656484 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.386092 0.048022 0.611195 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.7541(3) 0.3375(7) 0.3530(2) 0.0224(8) Uani 0.75 1 d D . . A 1
H14A H 0.718807 0.436644 0.364693 0.027 Uiso 0.75 1 calc R . . A 1
H14B H 0.802962 0.376137 0.328612 0.027 Uiso 0.75 1 calc R . . A 1
C15 C 0.8103(3) 0.2503(6) 0.4122(2) 0.0359(10) Uani 0.75 1 d D . . A 1
H15A H 0.845228 0.152090 0.400703 0.054 Uiso 0.75 1 calc GR . . A 1
H15B H 0.762224 0.215269 0.437097 0.054 Uiso 0.75 1 calc GR . . A 1
H15C H 0.859968 0.327056 0.437186 0.054 Uiso 0.75 1 calc GR . . A 1
O1AA O 0.0513(4) 0.2093(8) 0.5517(3) 0.0581(15) Uani 0.55 1 d D U . B 1
H1AA H 0.007225 0.159325 0.566283 0.087 Uiso 0.55 1 calc GR . . B 1
C3AA C 0.1201(5) 0.0883(9) 0.5348(4) 0.068(2) Uani 0.55 1 d D U . B 1
H3AA H 0.089431 0.039669 0.493587 0.101 Uiso 0.55 1 calc GR . . B 1
H3AB H 0.133806 -0.000350 0.566723 0.101 Uiso 0.55 1 calc GR . . B 1
H3AC H 0.183684 0.143673 0.532831 0.101 Uiso 0.55 1 calc GR . . B 1
O0AA O -0.0548(6) 0.2624(11) 0.5063(5) 0.060(2) Uani 0.33 1 d D U . C 2
H0AA H -0.030254 0.165810 0.507715 0.090 Uiso 0.33 1 calc GR . . C 2
C0AA C 0.0263(7) 0.3827(11) 0.5253(5) 0.037(2) Uani 0.33 1 d D U . C 2
H0AB H 0.041895 0.433621 0.487733 0.056 Uiso 0.33 1 calc GR . . C 2
H0AC H 0.086578 0.326164 0.549844 0.056 Uiso 0.33 1 calc GR . . C 2
H0AD H 0.005107 0.469689 0.551277 0.056 Uiso 0.33 1 calc GR . . C 2
C15A C 0.7826(9) 0.4443(15) 0.3704(6) 0.024(2) Uani 0.25 1 d D . . A 2
H15D H 0.809491 0.468873 0.333222 0.036 Uiso 0.25 1 calc GR . . A 2
H15E H 0.832564 0.476207 0.408644 0.036 Uiso 0.25 1 calc GR . . A 2
H15F H 0.720084 0.507639 0.367970 0.036 Uiso 0.25 1 calc GR . . A 2
C14A C 0.7609(8) 0.2617(16) 0.3724(5) 0.016(2) Uani 0.25 1 d D . . A 2
H14C H 0.736667 0.233898 0.410716 0.019 Uiso 0.25 1 calc R . . A 2
H14D H 0.822564 0.195662 0.372507 0.019 Uiso 0.25 1 calc R . . A 2
O9 O 0.1296(15) 0.328(3) 0.5855(11) 0.055(5) Uani 0.12 1 d D U . D 3
H9 H 0.186702 0.294798 0.605351 0.083 Uiso 0.12 1 calc GR . . D 3
C20 C 0.0540(18) 0.203(3) 0.5896(17) 0.056(5) Uani 0.12 1 d D U . D 3
H20A H 0.023915 0.160096 0.547340 0.084 Uiso 0.12 1 calc GR . . D 3
H20B H 0.001110 0.253706 0.607561 0.084 Uiso 0.12 1 calc GR . . D 3
H20C H 0.085901 0.111265 0.616730 0.084 Uiso 0.12 1 calc GR . . D 3


_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 Zn01 0.0000 3_666 ?
Zn01 Zn02 3.0581(9) 3_666 ?
Zn01 O4 2.0693(18) 3_666 ?
Zn01 O4 2.0693(18) . ?
Zn01 O5 2.2151(18) 3_666 ?
Zn01 O5 2.2151(18) . ?
Zn01 O8 2.0546(19) 3_666 ?
Zn01 O8 2.0546(19) . ?
Zn02 O4 2.0463(18) . ?
Zn02 O5 2.0289(19) . ?
Zn02 O7 1.9667(19) . ?
Zn02 N1 2.002(2) . ?
Zn02 O3 2.166(2) . ?
O4 C11 1.329(3) . ?
O5 C16 1.283(3) . ?
O7 C18 1.279(3) . ?
O8 C18 1.248(3) . ?
O6 C16 1.248(3) . ?
O2 H2 0.8400 . ?
O2 C3 1.421(3) . ?
O1 H1 0.8400 . ?
O1 C2 1.425(3) . ?
N1 C4 1.472(3) . ?
N1 C5 1.299(4) . ?
O3 H3 0.8400 . ?
O3 C1 1.432(4) . ?
N2 C9 1.364(3) . ?
N2 C12 1.469(3) . ?
N2 C14 1.475(5) . ?
N2 C14A 1.515(10) . ?
C4 C2 1.539(3) . ?
C4 C3 1.533(4) . ?
C4 C1 1.532(4) . ?
C6 C5 1.431(3) . ?
C6 C11 1.432(3) . ?
C6 C7 1.417(4) . ?
C5 H5 0.9500 . ?
C11 C10 1.400(3) . ?
C9 C10 1.408(3) . ?
C9 C8 1.425(4) . ?
C16 C17 1.500(4) . ?
C18 C19 1.504(4) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.361(4) . ?
C8 H8 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.509(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1AA H1AA 0.8400 . ?
O1AA C3AA 1.450(5) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
O0AA H0AA 0.8400 . ?
O0AA C0AA 1.450(5) . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A C14A 1.494(13) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
O9 H9 0.8400 . ?
O9 C20 1.450(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Zn01 Zn01 Zn02 0(5) 3_666 3_666 ?
Zn01 Zn01 O4 0(10) 3_666 . ?
Zn01 Zn01 O4 0(10) 3_666 3_666 ?
Zn01 Zn01 O5 0(10) 3_666 . ?
Zn01 Zn01 O5 0(10) 3_666 3_666 ?
Zn01 Zn01 O8 0(10) 3_666 . ?
Zn01 Zn01 O8 0(10) 3_666 3_666 ?
O4 Zn01 Zn02 41.72(5) 3_666 3_666 ?
O4 Zn01 Zn02 138.28(5) . 3_666 ?
O4 Zn01 O4 180.00(8) . 3_666 ?
O4 Zn01 O5 76.84(7) . . ?
O4 Zn01 O5 103.16(7) 3_666 . ?
O4 Zn01 O5 103.16(7) . 3_666 ?
O4 Zn01 O5 76.83(7) 3_666 3_666 ?
O5 Zn01 Zn02 138.47(5) . 3_666 ?
O5 Zn01 Zn02 41.53(5) 3_666 3_666 ?
O5 Zn01 O5 180.0 . 3_666 ?
O8 Zn01 Zn02 71.36(6) 3_666 3_666 ?
O8 Zn01 Zn02 108.64(6) . 3_666 ?
O8 Zn01 O4 90.86(7) 3_666 . ?
O8 Zn01 O4 89.14(7) 3_666 3_666 ?
O8 Zn01 O4 89.14(7) . . ?
O8 Zn01 O4 90.86(7) . 3_666 ?
O8 Zn01 O5 91.03(7) 3_666 . ?
O8 Zn01 O5 88.97(7) . . ?
O8 Zn01 O5 91.03(7) . 3_666 ?
O8 Zn01 O5 88.97(7) 3_666 3_666 ?
O8 Zn01 O8 180.00(7) . 3_666 ?
O4 Zn02 O3 167.64(9) . . ?
O5 Zn02 O4 81.67(7) . . ?
O5 Zn02 O3 97.71(9) . . ?
O7 Zn02 O4 100.77(8) . . ?
O7 Zn02 O5 101.01(8) . . ?
O7 Zn02 N1 121.42(9) . . ?
O7 Zn02 O3 91.49(10) . . ?
N1 Zn02 O4 92.28(8) . . ?
N1 Zn02 O5 137.48(8) . . ?
N1 Zn02 O3 79.79(9) . . ?
Zn01 O4 Zn01 0.0 3_666 . ?
Zn02 O4 Zn01 95.98(8) . . ?
Zn02 O4 Zn01 95.98(8) . 3_666 ?
C11 O4 Zn01 133.50(16) . . ?
C11 O4 Zn01 133.50(16) . 3_666 ?
C11 O4 Zn02 127.38(15) . . ?
Zn01 O5 Zn01 0.0 3_666 . ?
Zn02 O5 Zn01 92.10(7) . . ?
Zn02 O5 Zn01 92.10(7) . 3_666 ?
C16 O5 Zn01 137.42(17) . . ?
C16 O5 Zn01 137.42(17) . 3_666 ?
C16 O5 Zn02 124.26(17) . . ?
C18 O7 Zn02 121.13(17) . . ?
Zn01 O8 Zn01 0.0 3_666 . ?
C18 O8 Zn01 136.66(17) . . ?
C18 O8 Zn01 136.66(17) . 3_666 ?
C3 O2 H2 109.5 . . ?
C2 O1 H1 109.5 . . ?
C4 N1 Zn02 115.65(17) . . ?
C5 N1 Zn02 123.57(17) . . ?
C5 N1 C4 120.2(2) . . ?
Zn02 O3 H3 97.5 . . ?
C1 O3 Zn02 109.65(18) . . ?
C1 O3 H3 109.5 . . ?
C9 N2 C12 121.8(2) . . ?
C9 N2 C14 121.9(2) . . ?
C9 N2 C14A 118.5(5) . . ?
C12 N2 C14 116.3(2) . . ?
C12 N2 C14A 113.6(5) . . ?
N1 C4 C2 112.9(2) . . ?
N1 C4 C3 108.8(2) . . ?
N1 C4 C1 107.1(2) . . ?
C3 C4 C2 110.3(2) . . ?
C1 C4 C2 108.0(2) . . ?
C1 C4 C3 109.7(2) . . ?
C5 C6 C11 126.3(2) . . ?
C7 C6 C5 116.4(2) . . ?
C7 C6 C11 117.2(2) . . ?
N1 C5 C6 128.0(2) . . ?
N1 C5 H5 116.0 . . ?
C6 C5 H5 116.0 . . ?
O4 C11 C6 120.8(2) . . ?
O4 C11 C10 120.3(2) . . ?
C10 C11 C6 118.9(2) . . ?
N2 C9 C10 121.5(2) . . ?
N2 C9 C8 120.4(2) . . ?
C10 C9 C8 118.0(2) . . ?
O5 C16 C17 117.8(2) . . ?
O6 C16 O5 121.7(3) . . ?
O6 C16 C17 120.5(2) . . ?
O7 C18 C19 116.2(2) . . ?
O8 C18 O7 125.3(2) . . ?
O8 C18 C19 118.4(2) . . ?
C11 C10 C9 122.5(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C6 C7 H7 118.2 . . ?
C8 C7 C6 123.6(2) . . ?
C8 C7 H7 118.2 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
O1 C2 C4 108.2(2) . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C4 C2 H2A 110.1 . . ?
C4 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
N2 C12 C13 113.6(2) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C3 C4 111.1(2) . . ?
O2 C3 H3A 109.4 . . ?
O2 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C1 C4 109.3(2) . . ?
O3 C1 H1A 109.8 . . ?
O3 C1 H1B 109.8 . . ?
C4 C1 H1A 109.8 . . ?
C4 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
N2 C14 C15 111.1(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3AA O1AA H1AA 109.5 . . ?
O1AA C3AA H3AA 109.5 . . ?
O1AA C3AA H3AB 109.5 . . ?
O1AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C0AA O0AA H0AA 109.5 . . ?
O0AA C0AA H0AB 109.5 . . ?
O0AA C0AA H0AC 109.5 . . ?
O0AA C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
N2 C14A H14C 110.5 . . ?
N2 C14A H14D 110.5 . . ?
C15A C14A N2 106.1(9) . . ?
C15A C14A H14C 110.5 . . ?
C15A C14A H14D 110.5 . . ?
H14C C14A H14D 108.7 . . ?
C20 O9 H9 109.5 . . ?
O9 C20 H20A 109.5 . . ?
O9 C20 H20B 109.5 . . ?
O9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O6 0.84 1.84 2.659(3) 166.1 1_545 yes
O1 H1 O2 0.84 1.89 2.724(3) 172.2 2 yes
O3 H3 O6 0.84 2.05 2.794(4) 146.8 . yes
O3 H3 O0AA 0.84 2.23 2.836(9) 129.2 3_566 yes
C3AA H3AC O7 0.98 1.84 2.809(7) 170.0 . yes
C0AA H0AB O3 0.98 1.84 2.738(10) 151.0 . yes
C0AA H0AD O3 0.98 1.97 2.733(10) 133.3 3_566 yes

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 O4 C11 C6 -167.64(17) 3_666 . . . ?
Zn01 O4 C11 C6 -167.64(17) . . . . ?
Zn01 O4 C11 C10 14.2(4) 3_666 . . . ?
Zn01 O4 C11 C10 14.2(4) . . . . ?
Zn01 O5 C16 O6 164.75(18) . . . . ?
Zn01 O5 C16 O6 164.75(18) 3_666 . . . ?
Zn01 O5 C16 C17 -15.3(4) . . . . ?
Zn01 O5 C16 C17 -15.3(4) 3_666 . . . ?
Zn01 O8 C18 O7 -2.9(4) . . . . ?
Zn01 O8 C18 O7 -2.9(4) 3_666 . . . ?
Zn01 O8 C18 C19 176.4(2) . . . . ?
Zn01 O8 C18 C19 176.4(2) 3_666 . . . ?
Zn02 O4 C11 C6 -12.7(3) . . . . ?
Zn02 O4 C11 C10 169.13(18) . . . . ?
Zn02 O5 C16 O6 21.0(3) . . . . ?
Zn02 O5 C16 C17 -159.10(18) . . . . ?
Zn02 O7 C18 O8 3.6(4) . . . . ?
Zn02 O7 C18 C19 -175.76(19) . . . . ?
Zn02 N1 C4 C2 153.38(19) . . . . ?
Zn02 N1 C4 C3 -83.9(2) . . . . ?
Zn02 N1 C4 C1 34.6(3) . . . . ?
Zn02 N1 C5 C6 -10.8(4) . . . . ?
Zn02 O3 C1 C4 38.1(3) . . . . ?
O4 C11 C10 C9 175.4(2) . . . . ?
N1 C4 C2 O1 -172.8(2) . . . . ?
N1 C4 C3 O2 -60.9(3) . . . . ?
N1 C4 C1 O3 -47.1(3) . . . . ?
N2 C9 C10 C11 179.5(2) . . . . ?
N2 C9 C8 C7 -177.7(3) . . . . ?
C4 N1 C5 C6 178.4(2) . . . . ?
C6 C11 C10 C9 -2.8(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C5 N1 C4 C2 -35.2(3) . . . . ?
C5 N1 C4 C3 87.6(3) . . . . ?
C5 N1 C4 C1 -153.9(2) . . . . ?
C5 C6 C11 O4 10.6(4) . . . . ?
C5 C6 C11 C10 -171.2(2) . . . . ?
C5 C6 C7 C8 173.1(3) . . . . ?
C11 C6 C5 N1 2.1(5) . . . . ?
C11 C6 C7 C8 -3.6(4) . . . . ?
C9 N2 C12 C13 85.5(3) . . . . ?
C9 N2 C14 C15 92.9(4) . . . . ?
C9 N2 C14A C15A -97.4(8) . . . . ?
C10 C9 C8 C7 3.2(4) . . . . ?
C7 C6 C5 N1 -174.3(3) . . . . ?
C7 C6 C11 O4 -173.0(2) . . . . ?
C7 C6 C11 C10 5.2(4) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C2 C4 C3 O2 63.5(3) . . . . ?
C2 C4 C1 O3 -169.0(2) . . . . ?
C12 N2 C9 C10 169.9(2) . . . . ?
C12 N2 C9 C8 -9.2(4) . . . . ?
C12 N2 C14 C15 -90.3(4) . . . . ?
C12 N2 C14A C15A 109.6(7) . . . . ?
C3 C4 C2 O1 65.3(3) . . . . ?
C3 C4 C1 O3 70.8(3) . . . . ?
C1 C4 C2 O1 -54.6(3) . . . . ?
C1 C4 C3 O2 -177.7(2) . . . . ?
C14 N2 C9 C10 -13.4(5) . . . . ?
C14 N2 C9 C8 167.5(3) . . . . ?
C14 N2 C12 C13 -91.3(4) . . . . ?
C14A N2 C9 C10 19.2(7) . . . . ?
C14A N2 C9 C8 -159.9(6) . . . . ?
C14A N2 C12 C13 -122.5(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 100
_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_p4_a
_database_code_depnum_ccdc_archive 'CCDC 1894834'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 N4 O8 Zn, 2(C H4 O)'
_chemical_formula_sum            'C32 H54 N4 O10 Zn'
_chemical_formula_weight         720.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.2465(12)
_cell_length_b                   8.2465(12)
_cell_length_c                   51.125(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3476.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            58079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Australian synchrotron MX2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4470
_reflns_number_total             4475
_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       XDS
_computing_data_collection       BlueIce
_computing_data_reduction        XDS
_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         0.244
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(2)
_refine_ls_extinction_coef       0.0181(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.076
_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)+(0.0289P)²+0.7345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0518
_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, All O(H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 H3-O3
 0.87 with sigma of 0.02
 H007-O007
 0.87 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C00N(H00A,H00B,H00C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.14714(2) 0.14714(2) 0.500000 0.00948(7) Uani 1 2 d S T P . .
O4 O 0.27571(11) 0.26126(12) 0.52868(2) 0.01233(17) Uani 1 1 d . . . . .
O1 O -0.41291(12) 0.21808(13) 0.51964(2) 0.0166(2) Uani 1 1 d . . . . .
H1 H -0.511131 0.235904 0.522909 0.025 Uiso 1 1 calc GR . . . .
O2 O -0.03831(12) 0.06251(12) 0.46994(2) 0.01593(19) Uani 1 1 d D . . . .
H2 H -0.048(3) -0.0275(18) 0.4620(4) 0.024 Uiso 1 1 d DR . . . .
O3 O -0.11650(13) 0.55882(13) 0.47709(2) 0.0192(2) Uani 1 1 d D . . . .
N2 N 0.38245(14) 0.54981(15) 0.60789(2) 0.0165(2) Uani 1 1 d . . . . .
N1 N -0.05765(13) 0.28005(13) 0.50885(2) 0.0109(2) Uani 1 1 d . . . . .
C1 C -0.14240(18) 0.39818(16) 0.46747(2) 0.0152(2) Uani 1 1 d . . . . .
H1A H -0.041872 0.359045 0.458970 0.018 Uiso 1 1 calc R . . . .
H1B H -0.229026 0.400516 0.454065 0.018 Uiso 1 1 calc R . . . .
C2 C -0.35875(14) 0.32679(15) 0.49961(2) 0.0138(2) Uani 1 1 d . . . . .
H2A H -0.354334 0.438419 0.506699 0.017 Uiso 1 1 calc R . . . .
H2B H -0.437237 0.325762 0.484958 0.017 Uiso 1 1 calc R . . . .
C3 C -0.19879(16) 0.10837(17) 0.47752(3) 0.0152(2) Uani 1 1 d . . . . .
H3A H -0.242008 0.030498 0.490500 0.018 Uiso 1 1 calc R . . . .
H3B H -0.271331 0.108221 0.462087 0.018 Uiso 1 1 calc R . . . .
C4 C -0.19098(15) 0.27879(16) 0.48944(2) 0.0115(2) Uani 1 1 d . . . . .
C5 C -0.07310(14) 0.36088(16) 0.53041(2) 0.0119(2) Uani 1 1 d . . . . .
H5 H -0.176976 0.406426 0.533664 0.014 Uiso 1 1 calc R . . . .
C6 C 0.04929(15) 0.38997(15) 0.55011(2) 0.0110(2) Uani 1 1 d . . . . .
C7 C 0.21665(15) 0.34688(16) 0.54815(2) 0.0106(2) Uani 1 1 d . . . . .
C8 C 0.32422(15) 0.40222(16) 0.56773(2) 0.0119(2) Uani 1 1 d . . . . .
H8 H 0.435982 0.376035 0.566163 0.014 Uiso 1 1 calc R . . . .
C9 C 0.27362(16) 0.49440(15) 0.58946(2) 0.0126(2) Uani 1 1 d . . . . .
C10 C 0.10507(16) 0.53083(16) 0.59160(2) 0.0146(2) Uani 1 1 d . . . . .
H10 H 0.065319 0.588790 0.606322 0.018 Uiso 1 1 calc R . . . .
C11 C 0.00020(16) 0.48142(17) 0.57218(2) 0.0140(2) Uani 1 1 d . . . . .
H11 H -0.110942 0.510270 0.573672 0.017 Uiso 1 1 calc R . . . .
C12 C 0.55654(17) 0.52533(19) 0.60451(3) 0.0186(3) Uani 1 1 d . . . . .
H12A H 0.614894 0.611830 0.614088 0.022 Uiso 1 1 calc R . . . .
H12B H 0.583227 0.536888 0.585725 0.022 Uiso 1 1 calc R . . . .
C13 C 0.61847(18) 0.3606(2) 0.61404(3) 0.0235(3) Uani 1 1 d . . . . .
H13A H 0.560689 0.273779 0.604844 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.599463 0.350697 0.632894 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.734912 0.351796 0.610478 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.32714(18) 0.62245(17) 0.63257(3) 0.0184(3) Uani 1 1 d . . . . .
H14A H 0.239090 0.700332 0.628643 0.022 Uiso 1 1 calc R . . . .
H14B H 0.418093 0.684521 0.640288 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2655(2) 0.5015(2) 0.65295(3) 0.0270(3) Uani 1 1 d . . . . .
H15A H 0.172929 0.441615 0.645793 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.231687 0.560026 0.668711 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.352428 0.425267 0.657395 0.040 Uiso 1 1 calc GR . . . .
O007 O -0.09933(15) 0.79705(14) 0.44043(2) 0.0247(2) Uani 1 1 d D . . . .
C00N C 0.0338(2) 0.7402(2) 0.42515(3) 0.0282(3) Uani 1 1 d . . . . .
H00A H -0.005252 0.661390 0.412264 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.113694 0.688388 0.436610 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.084350 0.831896 0.416077 0.042 Uiso 1 1 calc GR . . . .
H3 H -0.011(3) 0.568(3) 0.4819(5) 0.049(7) Uiso 1 1 d D . . . .
H007 H -0.122(4) 0.720(3) 0.4520(5) 0.059(8) Uiso 1 1 d 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 O4 2.0394(9) 7_556 ?
Zn01 O4 2.0394(9) . ?
Zn01 O2 2.2775(10) 7_556 ?
Zn01 O2 2.2776(10) . ?
Zn01 N1 2.0635(11) . ?
Zn01 N1 2.0635(11) 7_556 ?
O4 C7 1.3141(15) . ?
O1 C2 1.4324(16) . ?
O2 C3 1.4298(16) . ?
O3 C1 1.4293(16) . ?
N2 C9 1.3790(16) . ?
N2 C12 1.4600(19) . ?
N2 C14 1.4696(17) . ?
N1 C4 1.4814(16) . ?
N1 C5 1.2942(16) . ?
C1 C4 1.5464(18) . ?
C2 C4 1.5301(16) . ?
C3 C4 1.5332(18) . ?
C5 C6 1.4461(16) . ?
C6 C7 1.4286(17) . ?
C6 C11 1.4161(17) . ?
C7 C8 1.4131(17) . ?
C8 C9 1.4094(17) . ?
C9 C10 1.4263(18) . ?
C10 C11 1.3784(18) . ?
C12 C13 1.531(2) . ?
C14 C15 1.529(2) . ?
O007 C00N 1.426(2) . ?

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
O4 Zn01 O4 92.12(5) 7_556 . ?
O4 Zn01 O2 89.09(4) . 7_556 ?
O4 Zn01 O2 89.09(4) 7_556 . ?
O4 Zn01 O2 167.30(3) 7_556 7_556 ?
O4 Zn01 O2 167.30(3) . . ?
O4 Zn01 N1 91.30(4) 7_556 7_556 ?
O4 Zn01 N1 91.30(4) . . ?
O4 Zn01 N1 105.02(4) 7_556 . ?
O4 Zn01 N1 105.02(4) . 7_556 ?
O2 Zn01 O2 92.50(5) 7_556 . ?
N1 Zn01 O2 87.59(4) 7_556 . ?
N1 Zn01 O2 76.19(4) 7_556 7_556 ?
N1 Zn01 O2 87.58(4) . 7_556 ?
N1 Zn01 O2 76.18(4) . . ?
N1 Zn01 N1 156.56(6) 7_556 . ?
C7 O4 Zn01 126.86(8) . . ?
C3 O2 Zn01 110.96(7) . . ?
C9 N2 C12 120.89(11) . . ?
C9 N2 C14 121.32(12) . . ?
C12 N2 C14 117.58(11) . . ?
C4 N1 Zn01 117.18(8) . . ?
C5 N1 Zn01 122.75(9) . . ?
C5 N1 C4 120.07(11) . . ?
O3 C1 C4 112.25(10) . . ?
O1 C2 C4 111.29(10) . . ?
O2 C3 C4 108.14(11) . . ?
N1 C4 C1 106.86(10) . . ?
N1 C4 C2 116.20(10) . . ?
N1 C4 C3 107.69(10) . . ?
C2 C4 C1 108.45(11) . . ?
C2 C4 C3 109.53(11) . . ?
C3 C4 C1 107.80(10) . . ?
N1 C5 C6 127.58(11) . . ?
C7 C6 C5 125.74(11) . . ?
C11 C6 C5 116.34(11) . . ?
C11 C6 C7 117.68(11) . . ?
O4 C7 C6 123.02(11) . . ?
O4 C7 C8 118.52(11) . . ?
C8 C7 C6 118.45(11) . . ?
C9 C8 C7 123.14(11) . . ?
N2 C9 C8 121.64(12) . . ?
N2 C9 C10 120.80(11) . . ?
C8 C9 C10 117.55(11) . . ?
C11 C10 C9 119.60(12) . . ?
C10 C11 C6 123.50(12) . . ?
N2 C12 C13 114.40(12) . . ?
N2 C14 C15 114.97(12) . . ?

_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_fl316_a
_database_code_depnum_ccdc_archive 'CCDC 1894836'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C92 H132 N12 O30 Zn9), 2(Cl1 O4), 10.5(C H4 O), 1.5(H2 O)'
_chemical_formula_sum            'C102.50 H177 Cl2 N12 O50 Zn9'
_chemical_formula_weight         3036.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   15.571(2)
_cell_length_b                   15.571(2)
_cell_length_c                   31.845(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6687(2)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    3727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            96084
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Australian synchrotron MX2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5387
_reflns_number_total             5515
_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       XDS
_computing_data_collection       BlueIce
_computing_data_reduction        XDS
_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         0.862
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.055
_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)+(0.0777P)²+5.4830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1210
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O0AA-C0AA
 1.45 with sigma of 0.01
 C15-C14
 1.54 with sigma of 0.02
 O3-H3
 0.87 with sigma of 0.01
 C3-H3
 1.910521 with sigma of 0.02
 Zn02-H3
 2.706866 with sigma of 0.02
 Zn01-O4 \\sim Zn01-O4A
 with sigma of 0.02
 N1-C5 \\sim N1-C5A
 with sigma of 0.02
 O4-C11 \\sim O4A-C11A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C6-C11 \\sim C6A-C11A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C9-N2 \\sim C9A-N2A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C12-N2 \\sim C12A-N2A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C14-N2 \\sim C14A-N2A
 with sigma of 0.02
 Zn01-C11 \\sim Zn01-C11A
 with sigma of 0.04
 N1-C6 \\sim N1-C6A
 with sigma of 0.04
 O4-C6 \\sim O4A-C6A
 with sigma of 0.04
 O4-C10 \\sim O4A-C10A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C11 \\sim C5A-C11A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-C10 \\sim C6A-C10A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C8-N2 \\sim C8A-N2A
 with sigma of 0.04
 C10-N2 \\sim C10A-N2A
 with sigma of 0.04
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C9-C14 \\sim C9A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-N2 \\sim C13A-N2A
 with sigma of 0.04
 C15-N2 \\sim C15A-N2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O0AA \\sim O7: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C13A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4A, C5A, C6A, C7A, C15A, N2A, C11A, C13A, C8A, C14A, C10A, C9A, C12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C0AA, O0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O4(0.75) C5(0.75) H5(0.75) C6(0.75) C7(0.75) H7(0.75) C11(0.75)
 C8(0.75) H8(0.75) C10(0.75) H10(0.75) C9(0.75) C12(0.75) H12A(0.75) H12B(0.75)
 C13(0.75) H13A(0.75) H13B(0.75) H13C(0.75) C14(0.75) H14A(0.75) H14B(0.75)
 C15(0.75) H15A(0.75) H15B(0.75) H15C(0.75) O0AA(0.75) H0AA(0.75) C0AA(0.75)
 H0AB(0.75) H0AC(0.75) H0AD(0.75) N2(0.75) O4A(0.25) C5A(0.25) H5A(0.25)
 C6A(0.25) C7A(0.25) H7A(0.25) C11A(0.25) C8A(0.25) H8A(0.25) C10A(0.25)
 H10A(0.25) C9A(0.25) C12A(0.25) H12C(0.25) H12D(0.25) C13A(0.25) H13D(0.25)
 H13E(0.25) H13F(0.25) C14A(0.25) H14C(0.25) H14D(0.25) C15A(0.25) H15D(0.25)
 H15E(0.25) H15F(0.25) N2A(0.25) O7(0.25) H7B(0.25) H7C(0.25)
 Fixed Uiso: H5A(0.07) H7A(0.07) H8A(0.07) H10A(0.07) H12C(0.07) H12D(0.07)
 H13D(0.07) H13E(0.07) H13F(0.07) H14C(0.07) H14D(0.07) H15D(0.07) H15E(0.07)
 H15F(0.07)
6.a Riding coordinates:
 O7(H7B,H7C)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C14(H14A,H14B), C1(H1A,H1B), C3(H3A,H3B),
 C12A(H12C,H12D), C14A(H14C,H14D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C10(H10), C5A(H5A), C7A(H7A), C8A(H8A), C10A(H10A)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C0AA(H0AB,H0AC,
 H0AD), C13A(H13D,H13E,H13F), C15A(H15D,H15E,H15F)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6(H6), O0AA(H0AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn -0.01528(2) 0.18209(2) 0.69929(2) 0.02509(11) Uani 1 1 d D . . . .
Zn02 Zn -0.18258(2) 0.000000 0.750000 0.02642(12) Uani 1 2 d DS T P . .
Cl00 Cl 0.333333 0.666667 0.38744(3) 0.0441(2) Uani 1 3 d S T P . .
O5 O -0.05933(10) 0.03557(10) 0.70361(4) 0.0255(3) Uani 1 1 d . . . . .
O1 O -0.10023(10) 0.14417(10) 0.76173(5) 0.0250(3) Uani 1 1 d . . . . .
O3 O -0.26114(11) 0.02860(11) 0.70436(5) 0.0328(3) Uani 1 1 d D . . . .
H3 H -0.251(2) 0.022(2) 0.6777(3) 0.049 Uiso 1 1 d DR . . . .
N1 N -0.11133(13) 0.23070(13) 0.68896(6) 0.0288(3) Uani 1 1 d D . . . .
O2 O -0.14143(15) 0.38362(14) 0.72889(8) 0.0514(5) Uani 1 1 d . . . . .
H2 H -0.119916 0.390811 0.753587 0.077 Uiso 1 1 calc GR . . . .
O009 O 0.23752(17) 0.59290(17) 0.37182(9) 0.0624(6) Uani 1 1 d . . . . .
C16 C 0.000000 0.000000 0.70312(10) 0.0247(6) Uani 1 3 d S T P . .
O4 O 0.0568(2) 0.2383(2) 0.64631(9) 0.0380(6) Uani 0.75 1 d D . . A 1
C5 C -0.1156(8) 0.2715(9) 0.6540(2) 0.0311(14) Uani 0.75 1 d D . . A 1
H5 H -0.169420 0.283513 0.651030 0.037 Uiso 0.75 1 calc R . . A 1
C4 C -0.19047(15) 0.20725(15) 0.72028(7) 0.0297(4) Uani 1 1 d . . . . .
C6 C -0.0478(8) 0.3003(9) 0.6196(3) 0.0342(15) Uani 0.75 1 d D . . A 1
O00I O 0.333333 0.666667 0.43242(14) 0.0859(15) Uani 1 3 d S T P . .
C2 C -0.22241(17) 0.28618(16) 0.72374(8) 0.0353(5) Uani 1 1 d . . . . .
H2A H -0.259386 0.283845 0.698074 0.042 Uiso 1 1 calc R . . . .
H2B H -0.267910 0.269812 0.747941 0.042 Uiso 1 1 calc R . . . .
C7 C -0.0615(4) 0.3529(5) 0.58653(17) 0.0403(11) Uani 0.75 1 d D . . A 1
H7 H -0.117739 0.361467 0.587595 0.048 Uiso 0.75 1 calc R . . A 1
C11 C 0.0396(3) 0.2909(3) 0.61840(11) 0.0347(7) Uani 0.75 1 d D . . A 1
C8 C 0.0017(7) 0.3921(7) 0.5530(2) 0.0509(14) Uani 0.75 1 d D . . A 1
H8 H -0.014339 0.420319 0.530032 0.061 Uiso 0.75 1 calc R . . A 1
C10 C 0.1069(3) 0.3353(3) 0.58562(11) 0.0452(8) Uani 0.75 1 d D . . A 1
H10 H 0.164468 0.328898 0.584844 0.054 Uiso 0.75 1 calc R . . A 1
C9 C 0.0927(3) 0.3897(3) 0.55345(12) 0.0487(9) Uani 0.75 1 d D . . A 1
C12 C 0.1455(6) 0.4782(5) 0.4846(2) 0.0730(16) Uani 0.75 1 d D U . A 1
H12A H 0.210067 0.535420 0.476245 0.088 Uiso 0.75 1 calc R . . A 1
H12B H 0.101504 0.504581 0.492370 0.088 Uiso 0.75 1 calc R . . A 1
C13 C 0.1025(5) 0.4137(5) 0.4476(2) 0.0862(17) Uani 0.75 1 d D U . A 1
H13A H 0.133890 0.373218 0.443807 0.129 Uiso 0.75 1 calc GR . . A 1
H13B H 0.113870 0.454752 0.422596 0.129 Uiso 0.75 1 calc GR . . A 1
H13C H 0.031002 0.370325 0.451787 0.129 Uiso 0.75 1 calc GR . . A 1
C14 C 0.2570(4) 0.4355(5) 0.52431(17) 0.0824(17) Uani 0.75 1 d D U . A 1
H14A H 0.288317 0.452510 0.496204 0.099 Uiso 0.75 1 calc R . . A 1
H14B H 0.244024 0.368195 0.531487 0.099 Uiso 0.75 1 calc R . . A 1
C15 C 0.3298(4) 0.5094(6) 0.5565(2) 0.097(2) Uani 0.75 1 d D U . A 1
H15A H 0.351357 0.577259 0.547239 0.145 Uiso 0.75 1 calc GR . . A 1
H15B H 0.387583 0.500496 0.558986 0.145 Uiso 0.75 1 calc GR . . A 1
H15C H 0.296957 0.497781 0.583864 0.145 Uiso 0.75 1 calc GR . . A 1
C1 C -0.14981(15) 0.20061(15) 0.76326(7) 0.0284(4) Uani 1 1 d . . . . .
H1A H -0.102872 0.268374 0.773374 0.034 Uiso 1 1 calc R . . . .
H1B H -0.205232 0.169531 0.783584 0.034 Uiso 1 1 calc R . . . .
C3 C -0.28264(15) 0.10794(16) 0.70814(8) 0.0332(4) Uani 1 1 d D . . . .
H3A H -0.334632 0.090171 0.729720 0.040 Uiso 1 1 calc R . . . .
H3B H -0.309022 0.116097 0.681074 0.040 Uiso 1 1 calc R . . . .
O6 O 0.0486(3) 0.5063(3) 0.69782(10) 0.0840(8) Uani 1 1 d . . . . .
H6 H -0.013480 0.471421 0.696865 0.126 Uiso 1 1 calc GR . . . .
C17 C 0.0830(4) 0.5576(4) 0.66085(15) 0.0854(13) Uani 1 1 d . . . . .
H17A H 0.027120 0.539736 0.641801 0.128 Uiso 1 1 calc GR . . . .
H17B H 0.129625 0.540674 0.647807 0.128 Uiso 1 1 calc GR . . . .
H17C H 0.116796 0.628978 0.666540 0.128 Uiso 1 1 calc GR . . . .
O0AA O -0.2249(4) -0.0107(3) 0.62917(15) 0.0614(11) Uani 0.75 1 d D U . B 1
H0AA H -0.229564 -0.063643 0.638098 0.092 Uiso 0.75 1 calc GR . . B 1
C0AA C -0.1411(5) 0.0380(5) 0.6020(2) 0.0909(16) Uani 0.75 1 d D U . B 1
H0AB H -0.162630 0.020922 0.572770 0.136 Uiso 0.75 1 calc GR . . B 1
H0AC H -0.093323 0.016467 0.608805 0.136 Uiso 0.75 1 calc GR . . B 1
H0AD H -0.109702 0.109882 0.605775 0.136 Uiso 0.75 1 calc GR . . B 1
N2 N 0.1617(3) 0.4341(4) 0.52234(12) 0.0670(11) Uani 0.75 1 d D U . A 1
O4A O 0.0255(7) 0.1925(7) 0.6395(3) 0.0405(17) Uani 0.25 1 d D U . A 2
C5A C -0.099(3) 0.284(3) 0.6546(8) 0.039(5) Uani 0.25 1 d D U . A 2
H5A H -0.142287 0.310316 0.651990 0.070 Uiso 0.25 1 calc R . . A 2
C6A C -0.031(3) 0.307(3) 0.6214(8) 0.039(4) Uani 0.25 1 d D U . A 2
C7A C -0.0318(13) 0.3710(16) 0.5893(6) 0.055(5) Uani 0.25 1 d D U . A 2
H7A H -0.072695 0.399601 0.593183 0.070 Uiso 0.25 1 calc R . . A 2
C11A C 0.0187(10) 0.2523(10) 0.6112(4) 0.047(3) Uani 0.25 1 d D U . A 2
C8A C 0.024(2) 0.393(3) 0.5533(8) 0.067(6) Uani 0.25 1 d D U . A 2
H8A H 0.035556 0.448096 0.536697 0.070 Uiso 0.25 1 calc R . . A 2
C10A C 0.0656(13) 0.2676(15) 0.5727(4) 0.073(4) Uani 0.25 1 d D U . A 2
H10A H 0.100612 0.233474 0.567038 0.070 Uiso 0.25 1 calc R . . A 2
C9A C 0.0643(16) 0.3323(17) 0.5409(4) 0.085(5) Uani 0.25 1 d D U . A 2
C12A C 0.137(2) 0.4227(16) 0.4751(6) 0.102(5) Uani 0.25 1 d D U . A 2
H12C H 0.082595 0.403281 0.454662 0.070 Uiso 0.25 1 calc R . . A 2
H12D H 0.196699 0.434826 0.459026 0.070 Uiso 0.25 1 calc R . . A 2
C13A C 0.158(3) 0.5161(19) 0.4948(11) 0.118(9) Uani 0.25 1 d D U . A 2
H13D H 0.167228 0.512818 0.525022 0.070 Uiso 0.25 1 calc GR . . A 2
H13E H 0.101825 0.527029 0.489918 0.070 Uiso 0.25 1 calc GR . . A 2
H13F H 0.218047 0.570899 0.482511 0.070 Uiso 0.25 1 calc GR . . A 2
C14A C 0.1409(15) 0.2645(13) 0.4892(6) 0.095(4) Uani 0.25 1 d D U . A 2
H14C H 0.180533 0.257660 0.511897 0.070 Uiso 0.25 1 calc R . . A 2
H14D H 0.184214 0.291203 0.464220 0.070 Uiso 0.25 1 calc R . . A 2
C15A C 0.054(2) 0.1604(16) 0.4784(8) 0.121(7) Uani 0.25 1 d D U . A 2
H15D H 0.055317 0.147325 0.448383 0.070 Uiso 0.25 1 calc GR . . A 2
H15E H -0.009248 0.157569 0.485065 0.070 Uiso 0.25 1 calc GR . . A 2
H15F H 0.059213 0.110266 0.494848 0.070 Uiso 0.25 1 calc GR . . A 2
N2A N 0.1104(14) 0.3396(12) 0.5031(4) 0.092(3) Uani 0.25 1 d D U . A 2
O7 O -0.1946(15) 0.0146(13) 0.6338(6) 0.0630(17) Uani 0.25 1 d . U . C 2
H7B H -0.201660 -0.044225 0.631120 0.095 Uiso 0.25 1 d R . . C 2
H7C H -0.130780 0.054615 0.633290 0.095 Uiso 0.25 1 d R . . C 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
Zn01 O5 2.0320(14) . ?
Zn01 O1 2.2959(15) . ?
Zn01 O1 1.9929(14) 6_556 ?
Zn01 N1 2.0124(17) . ?
Zn01 O4 1.973(3) . ?
Zn01 O4A 1.988(8) . ?
Zn02 O5 2.2603(14) 5_556 ?
Zn02 O5 2.2604(14) . ?
Zn02 O1 1.9862(14) 5_556 ?
Zn02 O1 1.9861(14) . ?
Zn02 O3 2.0860(16) 5_556 ?
Zn02 O3 2.0860(16) . ?
Cl00 O009 1.442(2) 3_565 ?
Cl00 O009 1.442(2) . ?
Cl00 O009 1.442(2) 2_665 ?
Cl00 O00I 1.432(4) . ?
O5 C16 1.2932(13) . ?
O1 C1 1.431(2) . ?
O3 H3 0.879(9) . ?
O3 C3 1.438(3) . ?
N1 C5 1.300(6) . ?
N1 C4 1.482(3) . ?
N1 C5A 1.327(14) . ?
O2 H2 0.8400 . ?
O2 C2 1.416(3) . ?
O4 C11 1.323(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.430(5) . ?
C4 C2 1.543(3) . ?
C4 C1 1.533(3) . ?
C4 C3 1.543(3) . ?
C6 C7 1.414(5) . ?
C6 C11 1.439(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.370(6) . ?
C11 C10 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.415(5) . ?
C9 N2 1.368(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.475(10) . ?
C12 N2 1.466(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(9) . ?
C14 N2 1.474(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O6 H6 0.8400 . ?
O6 C17 1.372(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O0AA H0AA 0.8400 . ?
O0AA C0AA 1.428(7) . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
O4A C11A 1.338(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.418(15) . ?
C6A C7A 1.436(14) . ?
C6A C11A 1.436(16) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.374(16) . ?
C11A C10A 1.385(14) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.423(18) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.436(13) . ?
C9A N2A 1.376(14) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.464(19) . ?
C12A N2A 1.452(16) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.547(19) . ?
C14A N2A 1.530(16) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
O7 H7B 0.8700 . ?
O7 H7C 0.8701 . ?

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
O5 Zn01 O1 79.92(5) . . ?
O1 Zn01 O5 102.73(5) 6_556 . ?
O1 Zn01 O1 81.34(6) 6_556 . ?
O1 Zn01 N1 125.32(7) 6_556 . ?
N1 Zn01 O5 122.42(6) . . ?
N1 Zn01 O1 78.31(6) . . ?
O4 Zn01 O5 110.74(10) . . ?
O4 Zn01 O1 98.15(10) . 6_556 ?
O4 Zn01 O1 169.05(9) . . ?
O4 Zn01 N1 93.34(9) . . ?
O4A Zn01 O5 94.1(3) . . ?
O4A Zn01 O1 165.9(3) . . ?
O4A Zn01 N1 94.6(3) . . ?
O5 Zn02 O5 86.81(7) 5_556 . ?
O1 Zn02 O5 81.76(5) . . ?
O1 Zn02 O5 91.51(5) . 5_556 ?
O1 Zn02 O5 81.76(5) 5_556 5_556 ?
O1 Zn02 O5 91.51(5) 5_556 . ?
O1 Zn02 O1 170.77(8) . 5_556 ?
O1 Zn02 O3 96.07(6) 5_556 . ?
O1 Zn02 O3 90.34(6) . . ?
O1 Zn02 O3 96.07(6) . 5_556 ?
O1 Zn02 O3 90.34(6) 5_556 5_556 ?
O3 Zn02 O5 176.51(6) 5_556 . ?
O3 Zn02 O5 176.51(6) . 5_556 ?
O3 Zn02 O5 90.51(6) . . ?
O3 Zn02 O5 90.51(6) 5_556 5_556 ?
O3 Zn02 O3 92.24(9) 5_556 . ?
O009 Cl00 O009 108.75(12) . 3_565 ?
O009 Cl00 O009 108.75(12) . 2_665 ?
O009 Cl00 O009 108.75(12) 3_565 2_665 ?
O00I Cl00 O009 110.18(12) . 2_665 ?
O00I Cl00 O009 110.18(12) . . ?
O00I Cl00 O009 110.18(12) . 3_565 ?
Zn01 O5 Zn02 95.05(5) . . ?
C16 O5 Zn01 124.59(9) . . ?
C16 O5 Zn02 127.14(15) . . ?
Zn01 O1 Zn01 98.53(6) 6_556 . ?
Zn02 O1 Zn01 95.23(6) . . ?
Zn02 O1 Zn01 121.70(7) . 6_556 ?
C1 O1 Zn01 112.04(12) . 6_556 ?
C1 O1 Zn01 106.85(11) . . ?
C1 O1 Zn02 117.30(11) . . ?
Zn02 O3 H3 119.7(13) . . ?
C3 O3 Zn02 122.58(14) . . ?
C3 O3 H3 107.9(13) . . ?
C5 N1 Zn01 123.6(3) . . ?
C5 N1 C4 117.2(3) . . ?
C4 N1 Zn01 118.69(13) . . ?
C5A N1 Zn01 118.0(10) . . ?
C5A N1 C4 123.3(10) . . ?
C2 O2 H2 109.5 . . ?
O5 C16 O5 119.980(8) 3 2 ?
O5 C16 O5 119.989(9) . 3 ?
O5 C16 O5 119.987(8) . 2 ?
C11 O4 Zn01 127.0(2) . . ?
N1 C5 H5 116.6 . . ?
N1 C5 C6 126.8(6) . . ?
C6 C5 H5 116.6 . . ?
N1 C4 C2 114.29(17) . . ?
N1 C4 C1 107.27(16) . . ?
N1 C4 C3 108.69(18) . . ?
C1 C4 C2 107.36(18) . . ?
C1 C4 C3 111.37(17) . . ?
C3 C4 C2 107.90(17) . . ?
C5 C6 C11 125.1(5) . . ?
C7 C6 C5 116.8(4) . . ?
C7 C6 C11 117.6(4) . . ?
O2 C2 C4 113.12(18) . . ?
O2 C2 H2A 109.0 . . ?
O2 C2 H2B 109.0 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C6 C7 H7 118.2 . . ?
C8 C7 C6 123.7(5) . . ?
C8 C7 H7 118.2 . . ?
O4 C11 C6 122.7(4) . . ?
O4 C11 C10 118.3(3) . . ?
C10 C11 C6 118.9(3) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(5) . . ?
C9 C8 H8 120.7 . . ?
C11 C10 H10 118.8 . . ?
C11 C10 C9 122.3(3) . . ?
C9 C10 H10 118.8 . . ?
C10 C9 C8 118.3(4) . . ?
N2 C9 C8 121.1(4) . . ?
N2 C9 C10 120.5(4) . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
N2 C12 H12A 107.9 . . ?
N2 C12 H12B 107.9 . . ?
N2 C12 C13 117.5(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
N2 C14 C15 113.6(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C1 C4 112.25(16) . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C4 C1 H1A 109.2 . . ?
C4 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O3 C3 C4 112.50(16) . . ?
O3 C3 H3A 109.1 . . ?
O3 C3 H3B 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C17 O6 H6 109.5 . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C0AA O0AA H0AA 109.5 . . ?
O0AA C0AA H0AB 109.5 . . ?
O0AA C0AA H0AC 109.5 . . ?
O0AA C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C9 N2 C12 123.7(4) . . ?
C9 N2 C14 120.5(4) . . ?
C12 N2 C14 115.8(4) . . ?
C11A O4A Zn01 124.6(8) . . ?
N1 C5A H5A 115.6 . . ?
N1 C5A C6A 128.8(17) . . ?
C6A C5A H5A 115.6 . . ?
C5A C6A C7A 115.7(13) . . ?
C5A C6A C11A 125.4(17) . . ?
C11A C6A C7A 116.7(14) . . ?
C6A C7A H7A 118.8 . . ?
C8A C7A C6A 122.5(16) . . ?
C8A C7A H7A 118.8 . . ?
O4A C11A C6A 120.7(11) . . ?
O4A C11A C10A 119.8(11) . . ?
C10A C11A C6A 119.3(11) . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.2(17) . . ?
C9A C8A H8A 119.9 . . ?
C11A C10A H10A 118.2 . . ?
C11A C10A C9A 123.6(12) . . ?
C9A C10A H10A 118.2 . . ?
C8A C9A C10A 115.6(12) . . ?
N2A C9A C8A 125.0(13) . . ?
N2A C9A C10A 118.9(12) . . ?
H12C C12A H12D 107.3 . . ?
C13A C12A H12C 108.2 . . ?
C13A C12A H12D 108.2 . . ?
N2A C12A H12C 108.2 . . ?
N2A C12A H12D 108.2 . . ?
N2A C12A C13A 116.4(19) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
H14C C14A H14D 107.6 . . ?
C15A C14A H14C 108.6 . . ?
C15A C14A H14D 108.6 . . ?
N2A C14A H14C 108.6 . . ?
N2A C14A H14D 108.6 . . ?
N2A C14A C15A 114.8(18) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C9A N2A C12A 121.1(14) . . ?
C9A N2A C14A 122.6(12) . . ?
C12A N2A C14A 116.2(13) . . ?
H7B O7 H7C 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O5 C16 O5 6.4(4) . . . 3 ?
Zn01 O5 C16 O5 -176.01(15) . . . 2 ?
Zn01 O1 C1 C4 145.05(13) 6_556 . . . ?
Zn01 O1 C1 C4 38.20(17) . . . . ?
Zn01 N1 C5 C6 -8.3(16) . . . . ?
Zn01 N1 C4 C2 149.15(15) . . . . ?
Zn01 N1 C4 C1 30.3(2) . . . . ?
Zn01 N1 C4 C3 -90.26(18) . . . . ?
Zn01 N1 C5A C6A 5(5) . . . . ?
Zn01 O4 C11 C6 -11.1(9) . . . . ?
Zn01 O4 C11 C10 171.6(3) . . . . ?
Zn01 O4A C11A C6A -7(3) . . . . ?
Zn01 O4A C11A C10A 168.1(13) . . . . ?
Zn02 O5 C16 O5 53.0(4) . . . 2 ?
Zn02 O5 C16 O5 -124.6(2) . . . 3 ?
Zn02 O1 C1 C4 -67.07(18) . . . . ?
Zn02 O3 C3 C4 48.3(2) . . . . ?
N1 C5 C6 C7 -173.6(12) . . . . ?
N1 C5 C6 C11 -2(2) . . . . ?
N1 C4 C2 O2 -50.5(3) . . . . ?
N1 C4 C1 O1 -45.3(2) . . . . ?
N1 C4 C3 O3 56.0(2) . . . . ?
N1 C5A C6A C7A -177(4) . . . . ?
N1 C5A C6A C11A 21(7) . . . . ?
O4 C11 C10 C9 177.5(4) . . . . ?
C5 N1 C4 C2 -38.8(7) . . . . ?
C5 N1 C4 C1 -157.7(7) . . . . ?
C5 N1 C4 C3 81.8(7) . . . . ?
C5 C6 C7 C8 174.7(10) . . . . ?
C5 C6 C11 O4 12.3(15) . . . . ?
C5 C6 C11 C10 -170.5(10) . . . . ?
C4 N1 C5 C6 -180.0(10) . . . . ?
C4 N1 C5A C6A -176(3) . . . . ?
C6 C7 C8 C9 -7.1(14) . . . . ?
C6 C11 C10 C9 0.2(9) . . . . ?
C2 C4 C1 O1 -168.59(16) . . . . ?
C2 C4 C3 O3 -179.56(19) . . . . ?
C7 C6 C11 O4 -175.9(7) . . . . ?
C7 C6 C11 C10 1.4(14) . . . . ?
C7 C8 C9 C10 8.3(11) . . . . ?
C7 C8 C9 N2 -175.2(6) . . . . ?
C11 C6 C7 C8 2.2(16) . . . . ?
C11 C10 C9 C8 -5.0(8) . . . . ?
C11 C10 C9 N2 178.5(5) . . . . ?
C8 C9 N2 C12 -6.2(9) . . . . ?
C8 C9 N2 C14 176.8(7) . . . . ?
C10 C9 N2 C12 170.2(5) . . . . ?
C10 C9 N2 C14 -6.8(8) . . . . ?
C13 C12 N2 C9 -90.3(7) . . . . ?
C13 C12 N2 C14 86.7(7) . . . . ?
C15 C14 N2 C9 -74.7(7) . . . . ?
C15 C14 N2 C12 108.1(6) . . . . ?
C1 C4 C2 O2 68.3(2) . . . . ?
C1 C4 C3 O3 -62.0(2) . . . . ?
C3 C4 C2 O2 -171.6(2) . . . . ?
C3 C4 C1 O1 73.5(2) . . . . ?
O4A C11A C10A C9A -178.4(18) . . . . ?
C5A N1 C4 C2 -30(2) . . . . ?
C5A N1 C4 C1 -148(2) . . . . ?
C5A N1 C4 C3 91(2) . . . . ?
C5A C6A C7A C8A -174(3) . . . . ?
C5A C6A C11A O4A -19(5) . . . . ?
C5A C6A C11A C10A 165(3) . . . . ?
C6A C7A C8A C9A 17(5) . . . . ?
C6A C11A C10A C9A -3(3) . . . . ?
C7A C6A C11A O4A 178(2) . . . . ?
C7A C6A C11A C10A 3(4) . . . . ?
C7A C8A C9A C10A -16(4) . . . . ?
C7A C8A C9A N2A 172(3) . . . . ?
C11A C6A C7A C8A -10(5) . . . . ?
C11A C10A C9A C8A 9(4) . . . . ?
C11A C10A C9A N2A -178(2) . . . . ?
C8A C9A N2A C12A 11(4) . . . . ?
C8A C9A N2A C14A -172(3) . . . . ?
C10A C9A N2A C12A -162(2) . . . . ?
C10A C9A N2A C14A 15(3) . . . . ?
C13A C12A N2A C9A 28(4) . . . . ?
C13A C12A N2A C14A -149(3) . . . . ?
C15A C14A N2A C9A 70(3) . . . . ?
C15A C14A N2A C12A -113(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 100
_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_redo
_database_code_depnum_ccdc_archive 'CCDC 1894835'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H134 N12 O24 Zn6, 2(H2 O), 2(Cl O4)'
_chemical_formula_sum            'C90 H138 Cl2 N12 O38 Zn6'
_chemical_formula_weight         2459.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   31.938(6)
_cell_length_b                   15.627(3)
_cell_length_c                   26.217(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.24(3)
_cell_angle_gamma                90
_cell_volume                     11417(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86336
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'MX2 Australian synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11817
_reflns_number_total             13824
_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       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_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         1.007
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         13824
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+6.2951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1640
_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, All O(H) groups, All O(H,H) groups
2. Shared sites
{C3B, C3B1}
{C3C, C3C1}
{N2A1, N2A}
3. Restrained distances
 C12B-C13B
 1.54 with sigma of 0.02
 C13A-C12A
 1.54 with sigma of 0.02
 C12A-C13A
 1.54 with sigma of 0.02
 C13A-C1
 1.54 with sigma of 0.02
 C1-C12A
 1.54 with sigma of 0.02
 C2-N2A
 1.45 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 O1A-H1A
 0.85 with sigma of 0.01
 O2C-H2C
 0.85 with sigma of 0.01
 C14A-C15A
 1.54 with sigma of 0.02
 C15A-C14A
 1.54 with sigma of 0.02
 C12A-N2A
 1.45 with sigma of 0.02
 C1A-H1A
 1.917041 with sigma of 0.02
 Zn02-H1A
 3.200149 with sigma of 0.02
 C2C-H2C
 1.887669 with sigma of 0.02
 Zn03-H2C
 2.771776 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C3B) = Uanis(C3B1)
Uanis(C3C) = Uanis(C3C1)
Uanis(N2A1) = Uanis(N2A)
5. Rigid body (RIGU) restrains
 N5B, C12B, C13B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2A(0.35) C3B(0.5) H3BA(0.5) H3BB(0.5) C3C1(0.5) H3CA(0.5)
 H3CB(0.5) O3C1(0.5) H3C1(0.5) O3B1(0.5) H3B1(0.5) C12A(0.35) H12C(0.35)
 H12D(0.35) C13A(0.35) H13C(0.35) H13D(0.35) H13E(0.35) O3B(0.5) H3B(0.5)
 O3C(0.5) H3C(0.5) C1(0.65) H1B(0.65) H1D(0.65) H1E(0.65) C2(0.65) H2A(0.65)
 H2D(0.65) C3B1(0.5) H3BC(0.5) H3BD(0.5) C3C(0.5) H3CC(0.5) H3CD(0.5) N2A1(0.65)
7.a Free rotating group:
 O1(H1F,H1G)
7.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1A(H1AA,H1AB), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C2C(H2CA,
 H2CB), C13C(H13A,H13B), C3B(H3BA,H3BB), C3A(H3AA,H3AB), C15C(H15A,H15B),
 C14A(H14A,H14B), C3C1(H3CA,H3CB), C1C(H1CA,H1CB), C14B(H14F,H14G), C12B(H12A,
 H12B), C12A(H12C,H12D), C2(H2A,H2D), C3B1(H3BC,H3BD), C3C(H3CC,H3CD)
7.c Aromatic/amide H refined with riding coordinates:
 C10C(H10C), C5B(H5B), C5C(H5C), C8A(H8A), C5A(H5A), C7C(H7C), C8C(H8C),
 C8B(H8B), C11A(H11A), C10B(H10B), C11B(H11B), C10A(H10A)
7.d Idealised Me refined as rotating group:
 C14C(H14C,H14D,H14E), C16C(H16A,H16B,H16C), C15A(H15C,H15D,H15E), C15B(H15F,
 H15G,H15H), C13A(H13C,H13D,H13E), C13B(H13F,H13G,H13H), C1(H1B,H1D,H1E)
7.e Idealised tetrahedral OH refined as rotating group:
 O1C(H1C), O2B(H2B), O3A(H3A), O3C1(H3C1), O3B1(H3B1), O3B(H3B), O3C(H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.57591(2) 0.30007(2) 0.33953(2) 0.05390(10) Uani 1 1 d . . . . .
Zn02 Zn 0.48839(2) 0.42259(2) 0.30318(2) 0.05499(11) Uani 1 1 d D . . . .
Zn03 Zn 0.55132(2) 0.36458(3) 0.43255(2) 0.06180(11) Uani 1 1 d D . . . .
O2A O 0.45048(6) 0.41068(13) 0.20875(7) 0.0552(4) Uani 1 1 d . . . . .
O4C O 0.60995(6) 0.34342(14) 0.42180(8) 0.0580(4) Uani 1 1 d . . . . .
O1B O 0.51204(6) 0.31320(12) 0.34866(8) 0.0544(4) Uani 1 1 d . . . . .
O1A O 0.40626(7) 0.38525(15) 0.27965(8) 0.0628(4) Uani 1 1 d D . . . .
H1A H 0.3869(6) 0.3435(10) 0.2601(14) 0.094 Uiso 1 1 d DR . . . .
O4A O 0.52835(6) 0.47384(13) 0.38796(8) 0.0600(4) Uani 1 1 d . . . . .
O4B O 0.61914(6) 0.27755(14) 0.30716(8) 0.0600(4) Uani 1 1 d . . . . .
O2C O 0.49751(8) 0.35253(18) 0.45526(10) 0.0749(6) Uani 1 1 d D . . . .
H2C H 0.4673(4) 0.342(3) 0.4363(9) 0.112 Uiso 1 1 d DR . . . .
N1C N 0.59187(8) 0.35666(17) 0.51963(10) 0.0618(5) Uani 1 1 d . . . . .
N1A N 0.45348(8) 0.53520(17) 0.28337(10) 0.0617(5) Uani 1 1 d . . . . .
N4B N 0.55843(7) 0.17583(17) 0.33857(9) 0.0585(5) Uani 1 1 d . . . . .
O1C O 0.60561(9) 0.4984(2) 0.59377(12) 0.0883(7) Uani 1 1 d . . . . .
H1C H 0.621703 0.472886 0.624648 0.132 Uiso 1 1 calc GR . . . .
N2C N 0.77539(8) 0.35868(17) 0.47041(10) 0.0634(5) Uani 1 1 d . . . . .
C10C C 0.69177(9) 0.34994(19) 0.44609(11) 0.0582(5) Uani 1 1 d . . . . .
H10C H 0.682704 0.345382 0.406658 0.070 Uiso 1 1 calc R . . . .
C11C C 0.65610(8) 0.34938(18) 0.46252(10) 0.0555(5) Uani 1 1 d . . . . .
O2B O 0.51321(11) -0.0018(2) 0.34853(16) 0.1063(9) Uani 1 1 d . . . . .
H2B H 0.501493 -0.039774 0.323948 0.159 Uiso 1 1 calc GR . . . .
C9C C 0.74109(9) 0.35719(19) 0.48737(12) 0.0598(6) Uani 1 1 d . . . . .
C7A C 0.54250(10) 0.5549(2) 0.39992(12) 0.0625(6) Uani 1 1 d . . . . .
C5B C 0.58173(9) 0.1136(2) 0.33020(12) 0.0631(6) Uani 1 1 d . . . . .
H5B H 0.573670 0.058138 0.334901 0.076 Uiso 1 1 calc R . . . .
C4A C 0.40600(9) 0.5215(2) 0.23189(12) 0.0616(6) Uani 1 1 d . . . . .
O3A O 0.35693(12) 0.6376(2) 0.23692(14) 0.0981(9) Uani 1 1 d . . . . .
H3A H 0.351377 0.688576 0.228983 0.147 Uiso 1 1 calc GR . . . .
C1B C 0.48647(9) 0.23385(19) 0.33391(11) 0.0578(5) Uani 1 1 d . . . . .
H1BA H 0.465958 0.230878 0.291867 0.069 Uiso 1 1 calc R . . . .
H1BB H 0.466105 0.231726 0.351771 0.069 Uiso 1 1 calc R . . . .
C1A C 0.37915(10) 0.4620(2) 0.25328(13) 0.0651(6) Uani 1 1 d D . . . .
H1AA H 0.373424 0.492250 0.281615 0.078 Uiso 1 1 calc R . . . .
H1AB H 0.348271 0.446690 0.220485 0.078 Uiso 1 1 calc R . . . .
C6B C 0.61883(9) 0.1232(2) 0.31432(12) 0.0631(6) Uani 1 1 d . . . . .
C12C C 0.66978(9) 0.3552(2) 0.52312(11) 0.0604(6) Uani 1 1 d . . . . .
C2A C 0.41501(9) 0.4776(2) 0.18521(11) 0.0608(6) Uani 1 1 d . . . . .
H2AA H 0.385066 0.453567 0.155106 0.073 Uiso 1 1 calc R . . . .
H2AB H 0.425418 0.520374 0.166999 0.073 Uiso 1 1 calc R . . . .
C5C C 0.63825(10) 0.3559(2) 0.54757(12) 0.0639(6) Uani 1 1 d . . . . .
H5C H 0.652834 0.355805 0.588156 0.077 Uiso 1 1 calc R . . . .
C8A C 0.58544(11) 0.5761(2) 0.45026(13) 0.0675(7) Uani 1 1 d . . . . .
H8A H 0.604018 0.532408 0.475146 0.081 Uiso 1 1 calc R . . . .
C5A C 0.46922(11) 0.6080(2) 0.30779(13) 0.0663(6) Uani 1 1 d . . . . .
H5A H 0.450308 0.655651 0.289661 0.080 Uiso 1 1 calc R . . . .
C4B C 0.52035(9) 0.1562(2) 0.35437(12) 0.0603(6) Uani 1 1 d . . . . .
C2B C 0.48979(10) 0.0774(2) 0.32372(14) 0.0676(7) Uani 1 1 d . . . . .
H2BA H 0.460222 0.080302 0.325579 0.081 Uiso 1 1 calc R . . . .
H2BB H 0.481391 0.078822 0.282830 0.081 Uiso 1 1 calc R . . . .
C7B C 0.63589(9) 0.2008(2) 0.30296(11) 0.0605(6) Uani 1 1 d . . . . .
C6A C 0.51378(11) 0.6223(2) 0.36100(14) 0.0660(6) Uani 1 1 d . . . . .
C9A C 0.60147(12) 0.6615(3) 0.46449(16) 0.0776(8) Uani 1 1 d . . . . .
C7C C 0.71978(10) 0.3605(2) 0.56330(12) 0.0651(6) Uani 1 1 d . . . . .
H7C H 0.729442 0.362914 0.602974 0.078 Uiso 1 1 calc R . . . .
C4C C 0.56533(11) 0.3629(2) 0.55257(13) 0.0672(7) Uani 1 1 d . . . . .
N2A N 0.64448(12) 0.6801(2) 0.51369(16) 0.0936(9) Uani 0.35 1 d D U P A 1
C8C C 0.75407(9) 0.3624(2) 0.54730(12) 0.0639(6) Uani 1 1 d . . . . .
H8C H 0.786198 0.367095 0.575605 0.077 Uiso 1 1 calc R . . . .
C2C C 0.51529(11) 0.3236(2) 0.51386(13) 0.0711(7) Uani 1 1 d D . . . .
H2CA H 0.517440 0.261689 0.515281 0.085 Uiso 1 1 calc R . . . .
H2CB H 0.493629 0.340979 0.528024 0.085 Uiso 1 1 calc R . . . .
C13C C 0.82543(9) 0.3801(2) 0.51223(14) 0.0678(7) Uani 1 1 d . . . . .
H13A H 0.845532 0.364380 0.495478 0.081 Uiso 1 1 calc R . . . .
H13B H 0.835626 0.346409 0.547429 0.081 Uiso 1 1 calc R . . . .
C8B C 0.67121(10) 0.1989(2) 0.28560(13) 0.0669(7) Uani 1 1 d . . . . .
H8B H 0.682184 0.250359 0.278606 0.080 Uiso 1 1 calc R . . . .
N5B N 0.72627(13) 0.1207(3) 0.26387(17) 0.0970(10) Uani 1 1 d . U . . .
C3B C 0.54378(12) 0.1442(3) 0.42061(14) 0.0749(8) Uani 0.5 1 d . . P B 1
H3BA H 0.519555 0.121649 0.429103 0.090 Uiso 0.5 1 calc R . P B 1
H3BB H 0.568297 0.100529 0.431703 0.090 Uiso 0.5 1 calc R . P B 1
C9B C 0.69040(12) 0.1218(3) 0.27850(14) 0.0753(8) Uani 1 1 d . . . . .
C3A C 0.37607(12) 0.6016(2) 0.20319(15) 0.0748(8) Uani 1 1 d . . . . .
H3AA H 0.396015 0.643812 0.198110 0.090 Uiso 1 1 calc R . . . .
H3AB H 0.349989 0.586902 0.164791 0.090 Uiso 1 1 calc R . . . .
C15C C 0.76320(10) 0.3519(2) 0.40940(13) 0.0717(8) Uani 1 1 d . . . . .
H15A H 0.736086 0.313455 0.389631 0.086 Uiso 1 1 calc R . . . .
H15B H 0.790107 0.326810 0.407334 0.086 Uiso 1 1 calc R . . . .
C14A C 0.67797(15) 0.6142(3) 0.54750(19) 0.1011(12) Uani 1 1 d D U . A 1
H14A H 0.660729 0.567275 0.553034 0.121 Uiso 1 1 calc R . . A 1
H14B H 0.700400 0.636809 0.585731 0.121 Uiso 1 1 calc R . . A 1
C11A C 0.52989(14) 0.7064(2) 0.37741(17) 0.0786(8) Uani 1 1 d . . . . .
H11A H 0.511133 0.750757 0.353476 0.094 Uiso 1 1 calc R . . . .
C14C C 0.83298(12) 0.4743(3) 0.52859(18) 0.0847(9) Uani 1 1 d . . . . .
H14C H 0.824148 0.508035 0.494192 0.127 Uiso 1 1 calc GR . . . .
H14D H 0.866128 0.484172 0.556349 0.127 Uiso 1 1 calc GR . . . .
H14E H 0.813417 0.490311 0.545546 0.127 Uiso 1 1 calc GR . . . .
C16C C 0.75079(15) 0.4367(3) 0.37742(18) 0.0991(13) Uani 1 1 d . . . . .
H16A H 0.737139 0.426660 0.336207 0.149 Uiso 1 1 calc GR . . . .
H16B H 0.779340 0.470534 0.390974 0.149 Uiso 1 1 calc GR . . . .
H16C H 0.728012 0.466528 0.384782 0.149 Uiso 1 1 calc GR . . . .
C3C1 C 0.58855(14) 0.3146(3) 0.61079(16) 0.0839(10) Uani 0.5 1 d . . P C 2
H3CA H 0.614471 0.349047 0.639950 0.101 Uiso 0.5 1 calc R . P C 2
H3CB H 0.564921 0.307044 0.623516 0.101 Uiso 0.5 1 calc R . P C 2
C10B C 0.67201(12) 0.0441(3) 0.28796(17) 0.0818(9) Uani 1 1 d . . . . .
H10B H 0.683037 -0.008084 0.282166 0.098 Uiso 1 1 calc R . . . .
C1C C 0.55968(11) 0.4583(2) 0.56188(14) 0.0739(8) Uani 1 1 d . . . . .
H1CA H 0.541370 0.486254 0.524270 0.089 Uiso 1 1 calc R . . . .
H1CB H 0.542180 0.464552 0.583232 0.089 Uiso 1 1 calc R . . . .
C11B C 0.63785(12) 0.0460(2) 0.30571(16) 0.0762(8) Uani 1 1 d . . . . .
H11B H 0.626826 -0.005657 0.312313 0.091 Uiso 1 1 calc R . . . .
C10A C 0.57202(14) 0.7271(3) 0.42709(19) 0.0854(9) Uani 1 1 d . . . . .
H10A H 0.581037 0.784131 0.435974 0.102 Uiso 1 1 calc R . . . .
C14B C 0.74078(16) 0.0399(3) 0.2473(2) 0.0989(12) Uani 1 1 d . . . . .
H14F H 0.752639 0.052514 0.220432 0.119 Uiso 1 1 calc R . . . .
H14G H 0.712924 0.003126 0.227295 0.119 Uiso 1 1 calc R . . . .
C12B C 0.75657(18) 0.2010(4) 0.2702(2) 0.1163(16) Uani 1 1 d D U . . .
H12A H 0.755818 0.240584 0.298257 0.140 Uiso 1 1 calc R . . . .
H12B H 0.789647 0.185483 0.283027 0.140 Uiso 1 1 calc R . . . .
C15A C 0.70571(19) 0.5807(3) 0.5182(3) 0.134(2) Uani 1 1 d D U . A 1
H15C H 0.684132 0.551697 0.482676 0.201 Uiso 1 1 calc GR . . A 1
H15D H 0.730034 0.541624 0.544033 0.201 Uiso 1 1 calc GR . . A 1
H15E H 0.720489 0.627764 0.509434 0.201 Uiso 1 1 calc GR . . A 1
C15B C 0.77889(16) -0.0065(4) 0.2994(2) 0.1067(14) Uani 1 1 d . . . . .
H15F H 0.787773 -0.057640 0.286735 0.160 Uiso 1 1 calc GR . . . .
H15G H 0.766813 -0.021313 0.325354 0.160 Uiso 1 1 calc GR . . . .
H15H H 0.806490 0.029753 0.319464 0.160 Uiso 1 1 calc GR . . . .
O3C1 O 0.6240(2) 0.3680(5) 0.6577(2) 0.0994(17) Uani 0.5 1 d . . P C 1
H3C1 H 0.620505 0.363923 0.686591 0.149 Uiso 0.5 1 calc GR . P C 1
O3B1 O 0.56266(19) 0.2075(4) 0.4532(2) 0.0867(13) Uani 0.5 1 d . . P B 1
H3B1 H 0.578480 0.191390 0.487169 0.130 Uiso 0.5 1 calc GR . P B 1
C12A C 0.6636(4) 0.7707(8) 0.5118(7) 0.109(5) Uani 0.35 1 d D U P A 1
H12C H 0.691283 0.781718 0.549655 0.130 Uiso 0.35 1 calc R . P A 1
H12D H 0.639067 0.811804 0.506703 0.130 Uiso 0.35 1 calc R . P A 1
C13A C 0.6783(7) 0.7894(11) 0.4642(10) 0.144(7) Uani 0.35 1 d D U P A 1
H13C H 0.698456 0.744078 0.463928 0.216 Uiso 0.35 1 calc GR . P A 1
H13D H 0.695461 0.842618 0.472892 0.216 Uiso 0.35 1 calc GR . P A 1
H13E H 0.650030 0.793078 0.426583 0.216 Uiso 0.35 1 calc GR . P A 1
O1 O 0.40501(8) 0.33352(17) 0.38011(10) 0.0743(5) Uani 1 1 d . . . . .
H1F H 0.398385 0.283362 0.386592 0.111 Uiso 1 1 d G . . . .
H1G H 0.406067 0.329042 0.348483 0.111 Uiso 1 1 d G . . . .
O3B O 0.51152(16) 0.1410(3) 0.44002(18) 0.0707(10) Uani 0.5 1 d . . P B 2
H3B H 0.523248 0.115318 0.471265 0.106 Uiso 0.5 1 calc GR . P B 2
O3C O 0.6069(4) 0.2336(5) 0.6077(4) 0.130(3) Uani 0.5 1 d . . P C 2
H3C H 0.611243 0.232210 0.579387 0.195 Uiso 0.5 1 calc GR . P C 2
C13B C 0.7351(2) 0.2375(5) 0.2139(3) 0.148(2) Uani 1 1 d D U . . .
H13F H 0.734356 0.196171 0.186444 0.222 Uiso 1 1 calc GR . . . .
H13G H 0.753273 0.286538 0.214128 0.222 Uiso 1 1 calc GR . . . .
H13H H 0.702879 0.254845 0.202827 0.222 Uiso 1 1 calc GR . . . .
C1 C 0.6938(5) 0.8015(7) 0.5325(8) 0.180(6) Uani 0.65 1 d D U P A 2
H1B H 0.723902 0.772156 0.553680 0.270 Uiso 0.65 1 calc GR . P A 2
H1D H 0.697669 0.860177 0.544803 0.270 Uiso 0.65 1 calc GR . P A 2
H1E H 0.683161 0.798896 0.491408 0.270 Uiso 0.65 1 calc GR . P A 2
C2 C 0.6578(4) 0.7603(8) 0.5443(5) 0.136(3) Uani 0.65 1 d D U P A 2
H2A H 0.671245 0.750727 0.585992 0.163 Uiso 0.65 1 calc R . P A 2
H2D H 0.629888 0.796786 0.531119 0.163 Uiso 0.65 1 calc R . P A 2
C3B1 C 0.54378(12) 0.1442(3) 0.42061(14) 0.0749(8) Uani 0.5 1 d . . P B 2
H3BC H 0.562258 0.091598 0.431384 0.090 Uiso 0.5 1 calc R . P B 2
H3BD H 0.565835 0.191125 0.439826 0.090 Uiso 0.5 1 calc R . P B 2
C3C C 0.58855(14) 0.3146(3) 0.61079(16) 0.0839(10) Uani 0.5 1 d . . P C 1
H3CC H 0.563965 0.297549 0.620292 0.101 Uiso 0.5 1 calc R . P C 1
H3CD H 0.603954 0.263234 0.607203 0.101 Uiso 0.5 1 calc R . P C 1
N2A1 N 0.64448(12) 0.6801(2) 0.51369(16) 0.0936(9) Uani 0.65 1 d . . 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
Zn01 O2A 2.064(2) 2_655 ?
Zn01 O4C 2.0004(19) . ?
Zn01 O1B 2.1765(16) . ?
Zn01 O4B 1.9737(17) . ?
Zn01 N4B 2.017(3) . ?
Zn02 O2A 2.1311(17) 2_655 ?
Zn02 O2A 2.1683(19) . ?
Zn02 O1B 2.0087(19) . ?
Zn02 O1A 2.453(2) . ?
Zn02 O4A 2.107(2) . ?
Zn02 N1A 2.011(3) . ?
Zn03 O4C 2.0521(17) . ?
Zn03 O1B 2.0881(19) . ?
Zn03 O4A 1.996(2) . ?
Zn03 O2C 2.084(2) . ?
Zn03 N1C 2.004(2) . ?
O2A C2A 1.440(3) . ?
O4C C11C 1.335(3) . ?
O1B C1B 1.430(3) . ?
O1A C1A 1.443(4) . ?
O4A C7A 1.330(4) . ?
O4B C7B 1.339(4) . ?
O2C C2C 1.426(4) . ?
N1C C5C 1.293(4) . ?
N1C C4C 1.479(3) . ?
N1A C4A 1.472(4) . ?
N1A C5A 1.281(4) . ?
N4B C5B 1.306(4) . ?
N4B C4B 1.496(3) . ?
O1C C1C 1.430(4) . ?
N2C C9C 1.369(3) . ?
N2C C13C 1.468(3) . ?
N2C C15C 1.453(4) . ?
C10C C11C 1.401(3) . ?
C10C C9C 1.414(4) . ?
C11C C12C 1.430(4) . ?
O2B C2B 1.428(4) . ?
C9C C8C 1.418(4) . ?
C7A C8A 1.401(4) . ?
C7A C6A 1.442(4) . ?
C5B C6B 1.443(4) . ?
C4A C1A 1.543(4) . ?
C4A C2A 1.548(4) . ?
C4A C3A 1.532(4) . ?
O3A C3A 1.414(4) . ?
C1B C4B 1.537(4) . ?
C6B C7B 1.420(4) . ?
C6B C11B 1.418(4) . ?
C12C C5C 1.434(4) . ?
C12C C7C 1.422(4) . ?
C8A C9A 1.413(5) . ?
C5A C6A 1.443(5) . ?
C4B C2B 1.532(4) . ?
C4B C3B 1.530(4) . ?
C4B C3B1 1.530(4) . ?
C7B C8B 1.408(4) . ?
C6A C11A 1.401(5) . ?
C9A N2A 1.380(5) . ?
C9A C10A 1.413(6) . ?
C9A N2A1 1.380(5) . ?
C7C C8C 1.351(4) . ?
C4C C2C 1.541(5) . ?
C4C C3C1 1.531(4) . ?
C4C C1C 1.536(5) . ?
C4C C3C 1.531(4) . ?
N2A C14A 1.436(6) . ?
N2A C12A 1.552(12) . ?
C13C C14C 1.520(5) . ?
C8B C9B 1.405(5) . ?
N5B C9B 1.374(4) . ?
N5B C14B 1.481(5) . ?
N5B C12B 1.542(7) . ?
C3B O3B1 1.253(7) . ?
C9B C10B 1.423(6) . ?
C15C C16C 1.513(6) . ?
C14A C15A 1.521(7) . ?
C11A C10A 1.378(6) . ?
C3C1 O3C 1.414(8) . ?
C10B C11B 1.379(5) . ?
C14B C15B 1.499(7) . ?
C12B C13B 1.410(7) . ?
O3C1 C3C 1.460(8) . ?
C12A C13A 1.560(13) . ?
O3B C3B1 1.355(5) . ?
C1 C2 1.475(13) . ?
C2 N2A1 1.436(11) . ?

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
O2A Zn01 O1B 82.21(7) 2_655 . ?
O4C Zn01 O2A 102.81(8) . 2_655 ?
O4C Zn01 O1B 83.94(7) . . ?
O4C Zn01 N4B 109.93(9) . . ?
O4B Zn01 O2A 92.72(8) . 2_655 ?
O4B Zn01 O4C 113.46(8) . . ?
O4B Zn01 O1B 162.58(8) . . ?
O4B Zn01 N4B 94.04(9) . . ?
N4B Zn01 O2A 140.45(8) . 2_655 ?
N4B Zn01 O1B 79.84(8) . . ?
O2A Zn02 O2A 82.27(7) 2_655 . ?
O2A Zn02 O1A 76.14(7) . . ?
O2A Zn02 O1A 152.36(7) 2_655 . ?
O1B Zn02 O2A 84.65(7) . 2_655 ?
O1B Zn02 O2A 116.29(7) . . ?
O1B Zn02 O1A 89.59(7) . . ?
O1B Zn02 O4A 80.73(8) . . ?
O1B Zn02 N1A 153.95(8) . . ?
O4A Zn02 O2A 161.77(8) . . ?
O4A Zn02 O2A 93.54(7) . 2_655 ?
O4A Zn02 O1A 112.21(7) . . ?
N1A Zn02 O2A 118.07(8) . 2_655 ?
N1A Zn02 O2A 81.40(8) . . ?
N1A Zn02 O1A 75.73(9) . . ?
N1A Zn02 O4A 85.04(9) . . ?
O4C Zn03 O1B 84.97(7) . . ?
O4C Zn03 O2C 163.71(10) . . ?
O4A Zn03 O4C 99.00(8) . . ?
O4A Zn03 O1B 81.50(8) . . ?
O4A Zn03 O2C 97.25(9) . . ?
O4A Zn03 N1C 124.64(9) . . ?
O2C Zn03 O1B 96.39(8) . . ?
N1C Zn03 O4C 91.22(8) . . ?
N1C Zn03 O1B 153.84(9) . . ?
N1C Zn03 O2C 80.40(9) . . ?
Zn01 O2A Zn02 127.25(9) 2_655 . ?
Zn01 O2A Zn02 96.44(7) 2_655 2_655 ?
Zn02 O2A Zn02 96.86(7) 2_655 . ?
C2A O2A Zn01 110.19(15) . 2_655 ?
C2A O2A Zn02 117.33(15) . 2_655 ?
C2A O2A Zn02 108.09(14) . . ?
Zn01 O4C Zn03 98.68(8) . . ?
C11C O4C Zn01 133.77(15) . . ?
C11C O4C Zn03 127.14(15) . . ?
Zn02 O1B Zn01 96.66(7) . . ?
Zn02 O1B Zn03 98.98(8) . . ?
Zn03 O1B Zn01 92.24(7) . . ?
C1B O1B Zn01 109.31(14) . . ?
C1B O1B Zn02 125.30(15) . . ?
C1B O1B Zn03 126.02(15) . . ?
C1A O1A Zn02 103.91(16) . . ?
Zn03 O4A Zn02 98.79(9) . . ?
C7A O4A Zn02 124.88(17) . . ?
C7A O4A Zn03 133.74(18) . . ?
C7B O4B Zn01 125.91(17) . . ?
C2C O2C Zn03 112.73(18) . . ?
C5C N1C Zn03 124.76(18) . . ?
C5C N1C C4C 119.6(2) . . ?
C4C N1C Zn03 115.16(18) . . ?
C4A N1A Zn02 107.57(19) . . ?
C5A N1A Zn02 128.0(2) . . ?
C5A N1A C4A 124.4(3) . . ?
C5B N4B Zn01 122.78(19) . . ?
C5B N4B C4B 120.1(3) . . ?
C4B N4B Zn01 116.83(18) . . ?
C9C N2C C13C 120.9(2) . . ?
C9C N2C C15C 122.0(2) . . ?
C15C N2C C13C 116.6(2) . . ?
C11C C10C C9C 122.3(2) . . ?
O4C C11C C10C 120.0(2) . . ?
O4C C11C C12C 120.8(2) . . ?
C10C C11C C12C 119.2(2) . . ?
N2C C9C C10C 121.4(2) . . ?
N2C C9C C8C 120.8(2) . . ?
C10C C9C C8C 117.8(2) . . ?
O4A C7A C8A 120.7(3) . . ?
O4A C7A C6A 120.3(3) . . ?
C8A C7A C6A 119.0(3) . . ?
N4B C5B C6B 125.9(3) . . ?
N1A C4A C1A 105.1(2) . . ?
N1A C4A C2A 106.5(2) . . ?
N1A C4A C3A 116.6(3) . . ?
C1A C4A C2A 111.8(3) . . ?
C3A C4A C1A 110.3(2) . . ?
C3A C4A C2A 106.6(2) . . ?
O1B C1B C4B 112.2(2) . . ?
O1A C1A C4A 111.4(2) . . ?
C7B C6B C5B 127.1(3) . . ?
C11B C6B C5B 115.7(3) . . ?
C11B C6B C7B 117.1(3) . . ?
C11C C12C C5C 126.7(2) . . ?
C7C C12C C11C 116.7(2) . . ?
C7C C12C C5C 116.6(2) . . ?
O2A C2A C4A 113.2(2) . . ?
N1C C5C C12C 127.4(2) . . ?
C7A C8A C9A 122.2(3) . . ?
N1A C5A C6A 125.6(3) . . ?
N4B C4B C1B 105.7(2) . . ?
N4B C4B C2B 114.5(2) . . ?
N4B C4B C3B 109.0(2) . . ?
N4B C4B C3B1 109.0(2) . . ?
C2B C4B C1B 107.0(2) . . ?
C3B C4B C1B 111.3(2) . . ?
C3B C4B C2B 109.2(3) . . ?
C3B1 C4B C1B 111.3(2) . . ?
C3B1 C4B C2B 109.2(3) . . ?
O2B C2B C4B 113.6(3) . . ?
O4B C7B C6B 122.5(2) . . ?
O4B C7B C8B 117.4(3) . . ?
C8B C7B C6B 120.0(3) . . ?
C7A C6A C5A 123.8(3) . . ?
C11A C6A C7A 117.2(3) . . ?
C11A C6A C5A 118.9(3) . . ?
C8A C9A C10A 118.0(3) . . ?
N2A C9A C8A 120.9(4) . . ?
N2A C9A C10A 121.1(4) . . ?
N2A1 C9A C8A 120.9(4) . . ?
N2A1 C9A C10A 121.1(4) . . ?
C8C C7C C12C 124.0(3) . . ?
N1C C4C C2C 107.2(2) . . ?
N1C C4C C3C1 114.4(2) . . ?
N1C C4C C1C 107.6(3) . . ?
N1C C4C C3C 114.4(2) . . ?
C3C1 C4C C2C 107.6(3) . . ?
C3C1 C4C C1C 110.9(3) . . ?
C1C C4C C2C 109.1(3) . . ?
C3C C4C C2C 107.6(3) . . ?
C3C C4C C1C 110.9(3) . . ?
C9A N2A C14A 121.8(3) . . ?
C9A N2A C12A 112.9(7) . . ?
C14A N2A C12A 119.2(6) . . ?
C7C C8C C9C 120.0(2) . . ?
O2C C2C C4C 108.8(2) . . ?
N2C C13C C14C 113.3(3) . . ?
C9B C8B C7B 122.1(3) . . ?
C9B N5B C14B 121.0(4) . . ?
C9B N5B C12B 121.6(3) . . ?
C14B N5B C12B 117.1(3) . . ?
O3B1 C3B C4B 118.9(4) . . ?
C8B C9B C10B 117.7(3) . . ?
N5B C9B C8B 121.7(4) . . ?
N5B C9B C10B 120.6(3) . . ?
O3A C3A C4A 112.0(3) . . ?
N2C C15C C16C 113.8(3) . . ?
N2A C14A C15A 112.2(4) . . ?
C10A C11A C6A 123.6(4) . . ?
O3C C3C1 C4C 113.4(4) . . ?
C11B C10B C9B 120.2(3) . . ?
O1C C1C C4C 110.6(3) . . ?
C10B C11B C6B 122.9(4) . . ?
C11A C10A C9A 119.8(4) . . ?
N5B C14B C15B 112.1(4) . . ?
C13B C12B N5B 104.9(6) . . ?
N2A C12A C13A 118.3(10) . . ?
N2A1 C2 C1 108.2(10) . . ?
O3B C3B1 C4B 113.0(3) . . ?
O3C1 C3C C4C 110.9(4) . . ?
C9A N2A1 C2 126.5(6) . . ?

_smtbx_masks_special_details     
;
two disordered perchlorate anions were removed by this mask
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.829 1199.7 223.9 ?
2 0.500 0.000 -0.646 1199.7 223.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
