# 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_jkc16ab03
_database_code_depnum_ccdc_archive 'CCDC 1914267'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;
_audit_creation_date             2019-05-07
_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         'C19 H25 N O4'
_chemical_formula_sum            'C19 H25 N O4'
_chemical_formula_weight         331.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.2281(5)
_cell_length_b                   19.4672(19)
_cell_length_c                   15.2664(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.993(8)
_cell_angle_gamma                90
_cell_volume                     1840.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      64.8320
_cell_measurement_theta_min      4.5340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5919
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        65.156
_diffrn_reflns_theta_max         65.156
_diffrn_reflns_theta_min         3.692
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  90.00   1.00    6.25    --   34.64  57.00   0.00   70
  2  ω     49.00 102.00   1.00    6.25    --   34.64  77.00 -90.00   53
  3  ω     83.00 156.00   1.00    9.00    --   98.65  50.00   0.00   73
  4  ω     98.00 124.00   1.00    9.00    --   98.65 -50.00 -90.00   26
  5  ω     60.00 100.00   1.00    9.00    --   98.65 -77.00-150.00   40
  6  ω     33.00  85.00   1.00    9.00    --   98.65-112.00-150.00   52
  7  ω     28.00  86.00   1.00    9.00    --   98.65 -50.00 -90.00   58
  8  ω     29.00  55.00   1.00    9.00    --   98.65-100.00-134.00   26
  9  ω    -18.00  72.00   1.00    6.25    --   34.64 -99.00-120.00   90
 10  ω     32.00  92.00   1.00    6.25    --   34.64  57.00 150.00   60
 11  ω     79.00 168.00   1.00    9.00    --   98.65 112.00-150.00   89
 12  ω     92.00 152.00   1.00    9.00    --   98.65 112.00-180.00   60
 13  ω     43.00  68.00   1.00    9.00    --   98.65 178.00  60.00   25
 14  ω    106.00 133.00   1.00    9.00    --   98.65 178.00  60.00   27
 15  ω     26.00  52.00   1.00    9.00    --   98.65-112.00 150.00   26
 16  ω     54.00  90.00   1.00    9.00    --   98.65-112.00 150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             3073
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0019(5)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+0.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O002-H002
 0.83 with sigma of 0.02
 O001-H001
 0.83 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C00O, C00N, C3AA, C00M, C2A, C2, C00I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1AA, C00L, C00J, C2AA, C00K, C0AA, C00H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C00J)=Sof(H00A)=Sof(H00F)=Sof(H00G)=Sof(C00K)=Sof(H00H)=Sof(H00I)=
 Sof(H00J)=Sof(C00L)=Sof(H00K)=Sof(H00L)=Sof(H00M)=FVAR(1)
 Sof(C2A)=Sof(H2AD)=Sof(H2AE)=Sof(H2AF)=Sof(C00O)=Sof(H00T)=Sof(H00U)=
 Sof(H00V)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(2)
 Sof(C00M)=Sof(H00N)=Sof(H00O)=Sof(H00P)=Sof(C00N)=Sof(H00Q)=Sof(H00R)=
 Sof(H00S)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E)
5.b Idealised Me refined as rotating group:
 C00J(H00A,H00F,H00G), C00K(H00H,H00I,H00J), C00L(H00K,H00L,H00M), C00M(H00N,
 H00O,H00P), C00N(H00Q,H00R,H00S), C2(H2A,H2B,H2C), C0AA(H0AA,H0AB,H0AC),
 C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C2A(H2AD,H2AE,H2AF), C00O(H00T,
 H00U,H00V), C3AA(H3AA,H3AB,H3AC)
;
_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
O001 O 0.3995(2) 0.50858(9) 0.39534(11) 0.0462(4) Uani 1 1 d D . . . .
O002 O 0.4237(3) 0.25901(9) 0.47729(13) 0.0570(5) Uani 1 1 d D . . . .
O003 O 0.3679(3) 0.61426(9) 0.30596(12) 0.0583(5) Uani 1 1 d . . . . .
O004 O 0.4261(3) 0.14674(9) 0.55284(13) 0.0638(6) Uani 1 1 d . . . . .
N005 N 1.0603(3) 0.38918(11) 0.45938(15) 0.0525(6) Uani 1 1 d . . . . .
C006 C 0.6088(3) 0.38507(10) 0.44404(13) 0.0355(5) Uani 1 1 d . . . . .
H006 H 0.455570 0.384001 0.439677 0.043 Uiso 1 1 calc R . . . .
C007 C 0.7299(3) 0.32988(11) 0.48010(13) 0.0368(5) Uani 1 1 d . . . . .
C008 C 0.7163(3) 0.44166(11) 0.41460(12) 0.0357(5) Uani 1 1 d . . . . .
C009 C 0.5919(3) 0.50173(11) 0.37670(13) 0.0373(5) Uani 1 1 d . . . . .
C00A C 0.6216(3) 0.26689(11) 0.50834(14) 0.0392(5) Uani 1 1 d . . . . .
C00B C 0.9539(3) 0.33499(12) 0.48649(16) 0.0456(6) Uani 1 1 d . . . . .
H00B H 1.036320 0.297532 0.511755 0.055 Uiso 1 1 calc R . . . .
C00C C 0.7282(4) 0.21741(12) 0.56329(14) 0.0434(5) Uani 1 1 d . . . . .
H00C H 0.873485 0.225025 0.586901 0.052 Uiso 1 1 calc R . . . .
C00D C 0.9396(3) 0.44106(12) 0.42391(14) 0.0438(5) Uani 1 1 d . . . . .
H00D H 1.012155 0.480022 0.403816 0.053 Uiso 1 1 calc R . . . .
C00E C 0.6818(3) 0.54861(12) 0.31977(14) 0.0432(5) Uani 1 1 d . . . . .
H00E H 0.825292 0.542013 0.305582 0.052 Uiso 1 1 calc R . . . .
C00F C 0.5637(4) 0.60356(12) 0.28480(14) 0.0434(6) Uani 1 1 d . . . . .
C00G C 0.6239(4) 0.15708(12) 0.58385(15) 0.0467(6) Uani 1 1 d . . . . .
C00H C 0.6416(4) 0.65493(13) 0.22096(17) 0.0521(6) Uani 1 1 d . U . . .
C00I C 0.7316(4) 0.10121(14) 0.64145(19) 0.0612(7) Uani 1 1 d . U . . .
C00J C 0.4667(19) 0.6726(11) 0.1524(11) 0.144(7) Uani 0.54(2) 1 d . U P A 1
H00A H 0.523115 0.702472 0.108495 0.216 Uiso 0.54(2) 1 calc GR . P A 1
H00F H 0.351573 0.696535 0.179210 0.216 Uiso 0.54(2) 1 calc GR . P A 1
H00G H 0.408713 0.630470 0.123728 0.216 Uiso 0.54(2) 1 calc GR . P A 1
C00K C 0.823(2) 0.6202(6) 0.1689(7) 0.084(3) Uani 0.54(2) 1 d . U P A 1
H00H H 0.871529 0.653165 0.126735 0.126 Uiso 0.54(2) 1 calc GR . P A 1
H00I H 0.762454 0.579598 0.137253 0.126 Uiso 0.54(2) 1 calc GR . P A 1
H00J H 0.945156 0.606439 0.210779 0.126 Uiso 0.54(2) 1 calc GR . P A 1
C00L C 0.743(3) 0.7130(7) 0.2709(7) 0.118(5) Uani 0.54(2) 1 d . U P A 1
H00K H 0.872002 0.697013 0.307520 0.177 Uiso 0.54(2) 1 calc GR . P A 1
H00L H 0.640733 0.732643 0.308616 0.177 Uiso 0.54(2) 1 calc GR . P A 1
H00M H 0.784342 0.748207 0.229880 0.177 Uiso 0.54(2) 1 calc GR . P A 1
C00M C 0.843(6) 0.1336(8) 0.7246(12) 0.217(16) Uani 0.402(18) 1 d . U P B 1
H00N H 0.848221 0.100427 0.773036 0.326 Uiso 0.402(18) 1 calc GR . P B 1
H00O H 0.762242 0.174389 0.739764 0.326 Uiso 0.402(18) 1 calc GR . P B 1
H00P H 0.990158 0.146950 0.714639 0.326 Uiso 0.402(18) 1 calc GR . P B 1
C00N C 0.573(2) 0.0489(9) 0.6634(14) 0.113(7) Uani 0.402(18) 1 d . U P B 1
H00Q H 0.492783 0.031858 0.609066 0.169 Uiso 0.402(18) 1 calc GR . P B 1
H00R H 0.472093 0.069517 0.700987 0.169 Uiso 0.402(18) 1 calc GR . P B 1
H00S H 0.648964 0.010582 0.694695 0.169 Uiso 0.402(18) 1 calc GR . P B 1
C2 C 0.899(3) 0.0678(11) 0.5916(14) 0.145(9) Uani 0.402(18) 1 d . U P B 1
H2A H 1.013387 0.100961 0.583429 0.217 Uiso 0.402(18) 1 calc GR . P B 1
H2B H 0.831541 0.052591 0.533961 0.217 Uiso 0.402(18) 1 calc GR . P B 1
H2C H 0.960229 0.028169 0.624840 0.217 Uiso 0.402(18) 1 calc GR . P B 1
H002 H 0.380(8) 0.2199(16) 0.500(3) 0.18(2) Uiso 1 1 d D . . . .
C0AA C 0.8707(19) 0.6509(9) 0.2101(15) 0.102(6) Uani 0.46(2) 1 d . U P A 2
H0AA H 0.955259 0.656533 0.267452 0.153 Uiso 0.46(2) 1 calc GR . P A 2
H0AB H 0.908440 0.687398 0.170174 0.153 Uiso 0.46(2) 1 calc GR . P A 2
H0AC H 0.902714 0.606092 0.185232 0.153 Uiso 0.46(2) 1 calc GR . P A 2
C1AA C 0.595(4) 0.7299(5) 0.2590(10) 0.103(5) Uani 0.46(2) 1 d . U P A 2
H1AA H 0.690995 0.738203 0.312841 0.154 Uiso 0.46(2) 1 calc GR . P A 2
H1AB H 0.444163 0.732392 0.272255 0.154 Uiso 0.46(2) 1 calc GR . P A 2
H1AC H 0.619812 0.764814 0.214925 0.154 Uiso 0.46(2) 1 calc GR . P A 2
C2AA C 0.488(3) 0.6514(10) 0.1389(7) 0.108(5) Uani 0.46(2) 1 d . U P A 2
H2AA H 0.514546 0.690095 0.100354 0.162 Uiso 0.46(2) 1 calc GR . P A 2
H2AB H 0.339188 0.653795 0.154399 0.162 Uiso 0.46(2) 1 calc GR . P A 2
H2AC H 0.508918 0.608151 0.108161 0.162 Uiso 0.46(2) 1 calc GR . P A 2
C2A C 0.9565(11) 0.1186(7) 0.6772(10) 0.133(6) Uani 0.598(18) 1 d . U P B 2
H2AD H 0.957070 0.162658 0.708404 0.200 Uiso 0.598(18) 1 calc GR . P B 2
H2AE H 1.047269 0.122101 0.628730 0.200 Uiso 0.598(18) 1 calc GR . P B 2
H2AF H 1.013103 0.082617 0.718168 0.200 Uiso 0.598(18) 1 calc GR . P B 2
C00O C 0.731(4) 0.0371(5) 0.5847(8) 0.168(8) Uani 0.598(18) 1 d . U P B 2
H00T H 0.829148 0.043554 0.539243 0.252 Uiso 0.598(18) 1 calc GR . P B 2
H00U H 0.584562 0.028618 0.556722 0.252 Uiso 0.598(18) 1 calc GR . P B 2
H00V H 0.778952 -0.002349 0.621650 0.252 Uiso 0.598(18) 1 calc GR . P B 2
C3AA C 0.5985(18) 0.0868(8) 0.7154(9) 0.130(6) Uani 0.598(18) 1 d . U P B 2
H3AA H 0.625144 0.039656 0.736336 0.194 Uiso 0.598(18) 1 calc GR . P B 2
H3AB H 0.445169 0.092254 0.694639 0.194 Uiso 0.598(18) 1 calc GR . P B 2
H3AC H 0.637903 0.119011 0.763755 0.194 Uiso 0.598(18) 1 calc GR . P B 2
H001 H 0.345(11) 0.542(3) 0.362(4) 0.27(3) 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
O001 C009 1.267(3) . ?
O001 H001 0.87(2) . ?
O002 C00A 1.283(3) . ?
O002 H002 0.89(2) . ?
O003 C00F 1.310(3) . ?
O004 C00G 1.289(3) . ?
N005 C00B 1.334(3) . ?
N005 C00D 1.339(3) . ?
C006 H006 0.9500 . ?
C006 C007 1.393(3) . ?
C006 C008 1.388(3) . ?
C007 C00A 1.485(3) . ?
C007 C00B 1.392(3) . ?
C008 C009 1.486(3) . ?
C008 C00D 1.383(3) . ?
C009 C00E 1.415(3) . ?
C00A C00C 1.398(3) . ?
C00B H00B 0.9500 . ?
C00C H00C 0.9500 . ?
C00C C00G 1.394(3) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00F 1.374(3) . ?
C00F C00H 1.511(3) . ?
C00G C00I 1.511(3) . ?
C00H C00J 1.471(12) . ?
C00H C00K 1.596(9) . ?
C00H C00L 1.470(9) . ?
C00H C0AA 1.456(10) . ?
C00H C1AA 1.609(10) . ?
C00H C2AA 1.497(12) . ?
C00I C00M 1.519(13) . ?
C00I C00N 1.482(11) . ?
C00I C2 1.500(14) . ?
C00I C2A 1.488(8) . ?
C00I C00O 1.519(9) . ?
C00I C3AA 1.496(8) . ?
C00J H00A 0.9800 . ?
C00J H00F 0.9800 . ?
C00J H00G 0.9800 . ?
C00K H00H 0.9800 . ?
C00K H00I 0.9800 . ?
C00K H00J 0.9800 . ?
C00L H00K 0.9800 . ?
C00L H00L 0.9800 . ?
C00L H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00M H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2A H2AD 0.9800 . ?
C2A H2AE 0.9800 . ?
C2A H2AF 0.9800 . ?
C00O H00T 0.9800 . ?
C00O H00U 0.9800 . ?
C00O H00V 0.9800 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 O001 H001 105(5) . . ?
C00A O002 H002 106(3) . . ?
C00B N005 C00D 116.48(19) . . ?
C007 C006 H006 120.6 . . ?
C008 C006 H006 120.6 . . ?
C008 C006 C007 118.73(19) . . ?
C006 C007 C00A 120.53(18) . . ?
C00B C007 C006 118.0(2) . . ?
C00B C007 C00A 121.41(19) . . ?
C006 C008 C009 120.08(18) . . ?
C00D C008 C006 118.27(19) . . ?
C00D C008 C009 121.63(19) . . ?
O001 C009 C008 117.52(18) . . ?
O001 C009 C00E 120.9(2) . . ?
C00E C009 C008 121.52(18) . . ?
O002 C00A C007 116.07(19) . . ?
O002 C00A C00C 121.1(2) . . ?
C00C C00A C007 122.77(19) . . ?
N005 C00B C007 124.1(2) . . ?
N005 C00B H00B 117.9 . . ?
C007 C00B H00B 117.9 . . ?
C00A C00C H00C 119.6 . . ?
C00G C00C C00A 120.8(2) . . ?
C00G C00C H00C 119.6 . . ?
N005 C00D C008 124.3(2) . . ?
N005 C00D H00D 117.8 . . ?
C008 C00D H00D 117.8 . . ?
C009 C00E H00E 119.6 . . ?
C00F C00E C009 120.7(2) . . ?
C00F C00E H00E 119.6 . . ?
O003 C00F C00E 120.1(2) . . ?
O003 C00F C00H 115.0(2) . . ?
C00E C00F C00H 124.8(2) . . ?
O004 C00G C00C 119.9(2) . . ?
O004 C00G C00I 116.8(2) . . ?
C00C C00G C00I 123.3(2) . . ?
C00F C00H C00K 109.4(4) . . ?
C00F C00H C1AA 106.6(4) . . ?
C00J C00H C00F 110.5(6) . . ?
C00J C00H C00K 104.7(8) . . ?
C00L C00H C00F 108.9(4) . . ?
C00L C00H C00J 115.9(9) . . ?
C00L C00H C00K 107.2(6) . . ?
C0AA C00H C00F 115.0(5) . . ?
C0AA C00H C1AA 107.9(7) . . ?
C0AA C00H C2AA 116.8(10) . . ?
C2AA C00H C00F 106.8(7) . . ?
C2AA C00H C1AA 102.6(9) . . ?
C00G C00I C00M 108.9(7) . . ?
C00G C00I C00O 106.6(4) . . ?
C00N C00I C00G 111.1(6) . . ?
C00N C00I C00M 110.7(10) . . ?
C00N C00I C2 109.3(9) . . ?
C2 C00I C00G 107.8(5) . . ?
C2 C00I C00M 108.9(14) . . ?
C2A C00I C00G 113.1(4) . . ?
C2A C00I C00O 110.0(8) . . ?
C2A C00I C3AA 109.9(7) . . ?
C3AA C00I C00G 109.1(4) . . ?
C3AA C00I C00O 107.9(7) . . ?
C00H C00J H00A 109.5 . . ?
C00H C00J H00F 109.5 . . ?
C00H C00J H00G 109.5 . . ?
H00A C00J H00F 109.5 . . ?
H00A C00J H00G 109.5 . . ?
H00F C00J H00G 109.5 . . ?
C00H C00K H00H 109.5 . . ?
C00H C00K H00I 109.5 . . ?
C00H C00K H00J 109.5 . . ?
H00H C00K H00I 109.5 . . ?
H00H C00K H00J 109.5 . . ?
H00I C00K H00J 109.5 . . ?
C00H C00L H00K 109.5 . . ?
C00H C00L H00L 109.5 . . ?
C00H C00L H00M 109.5 . . ?
H00K C00L H00L 109.5 . . ?
H00K C00L H00M 109.5 . . ?
H00L C00L H00M 109.5 . . ?
C00I C00M H00N 109.5 . . ?
C00I C00M H00O 109.5 . . ?
C00I C00M H00P 109.5 . . ?
H00N C00M H00O 109.5 . . ?
H00N C00M H00P 109.5 . . ?
H00O C00M H00P 109.5 . . ?
C00I C00N H00Q 109.5 . . ?
C00I C00N H00R 109.5 . . ?
C00I C00N H00S 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
H00Q C00N H00S 109.5 . . ?
H00R C00N H00S 109.5 . . ?
C00I C2 H2A 109.5 . . ?
C00I C2 H2B 109.5 . . ?
C00I C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00H C0AA H0AA 109.5 . . ?
C00H C0AA H0AB 109.5 . . ?
C00H C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C00H C1AA H1AA 109.5 . . ?
C00H C1AA H1AB 109.5 . . ?
C00H C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C00H C2AA H2AA 109.5 . . ?
C00H C2AA H2AB 109.5 . . ?
C00H C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C00I C2A H2AD 109.5 . . ?
C00I C2A H2AE 109.5 . . ?
C00I C2A H2AF 109.5 . . ?
H2AD C2A H2AE 109.5 . . ?
H2AD C2A H2AF 109.5 . . ?
H2AE C2A H2AF 109.5 . . ?
C00I C00O H00T 109.5 . . ?
C00I C00O H00U 109.5 . . ?
C00I C00O H00V 109.5 . . ?
H00T C00O H00U 109.5 . . ?
H00T C00O H00V 109.5 . . ?
H00U C00O H00V 109.5 . . ?
C00I C3AA H3AA 109.5 . . ?
C00I C3AA H3AB 109.5 . . ?
C00I C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C009 C00E C00F 1.4(3) . . . . ?
O002 C00A C00C C00G 1.9(3) . . . . ?
O003 C00F C00H C00J -40.1(10) . . . . ?
O003 C00F C00H C00K -154.9(6) . . . . ?
O003 C00F C00H C00L 88.2(10) . . . . ?
O003 C00F C00H C0AA 169.1(12) . . . . ?
O003 C00F C00H C1AA 49.6(9) . . . . ?
O003 C00F C00H C2AA -59.6(9) . . . . ?
O004 C00G C00I C00M -131.7(17) . . . . ?
O004 C00G C00I C00N -9.5(11) . . . . ?
O004 C00G C00I C2 110.3(12) . . . . ?
O004 C00G C00I C2A -177.7(8) . . . . ?
O004 C00G C00I C00O 61.2(10) . . . . ?
O004 C00G C00I C3AA -55.0(9) . . . . ?
C006 C007 C00A O002 17.7(3) . . . . ?
C006 C007 C00A C00C -164.2(2) . . . . ?
C006 C007 C00B N005 -0.7(4) . . . . ?
C006 C008 C009 O001 20.2(3) . . . . ?
C006 C008 C009 C00E -157.9(2) . . . . ?
C006 C008 C00D N005 0.2(3) . . . . ?
C007 C006 C008 C009 -179.32(18) . . . . ?
C007 C006 C008 C00D -1.1(3) . . . . ?
C007 C00A C00C C00G -176.1(2) . . . . ?
C008 C006 C007 C00A -176.95(18) . . . . ?
C008 C006 C007 C00B 1.3(3) . . . . ?
C008 C009 C00E C00F 179.5(2) . . . . ?
C009 C008 C00D N005 178.4(2) . . . . ?
C009 C00E C00F O003 2.0(3) . . . . ?
C009 C00E C00F C00H -177.7(2) . . . . ?
C00A C007 C00B N005 177.5(2) . . . . ?
C00A C00C C00G O004 -0.8(4) . . . . ?
C00A C00C C00G C00I 178.9(2) . . . . ?
C00B N005 C00D C008 0.4(4) . . . . ?
C00B C007 C00A O002 -160.5(2) . . . . ?
C00B C007 C00A C00C 17.5(3) . . . . ?
C00C C00G C00I C00M 48.7(17) . . . . ?
C00C C00G C00I C00N 170.9(11) . . . . ?
C00C C00G C00I C2 -69.3(13) . . . . ?
C00C C00G C00I C2A 2.7(8) . . . . ?
C00C C00G C00I C00O -118.4(10) . . . . ?
C00C C00G C00I C3AA 125.3(9) . . . . ?
C00D N005 C00B C007 -0.1(4) . . . . ?
C00D C008 C009 O001 -157.9(2) . . . . ?
C00D C008 C009 C00E 23.9(3) . . . . ?
C00E C00F C00H C00J 139.6(10) . . . . ?
C00E C00F C00H C00K 24.8(7) . . . . ?
C00E C00F C00H C00L -92.1(10) . . . . ?
C00E C00F C00H C0AA -11.2(12) . . . . ?
C00E C00F C00H C1AA -130.7(9) . . . . ?
C00E C00F C00H C2AA 120.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_p1_a
_database_code_depnum_ccdc_archive 'CCDC 1914268'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-09 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_p1_a                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.898 Why?
RESPONSE: This was a synchrotron struture with only a spindle axis of rotation.
;
# Added during the CSD deposition process: Thursday 09 May 2019 03:09 AM
# end Validation Reply Form

_audit_creation_date             2019-05-09
_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 H46 N2 O8 Pd2'
_chemical_formula_sum            'C38 H46 N2 O8 Pd2'
_chemical_formula_weight         871.57
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.7610(12)
_cell_length_b                   9.921(2)
_cell_length_c                   16.902(3)
_cell_angle_alpha                75.20(3)
_cell_angle_beta                 88.40(3)
_cell_angle_gamma                74.52(3)
_cell_volume                     899.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.055
_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    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3298
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3253
_reflns_number_total             3298
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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         3.895
_refine_diff_density_min         -3.610
_refine_diff_density_rms         0.415
_refine_ls_extinction_coef       0.084(18)
_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   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.1360
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+62.3045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3838
_refine_ls_wR_factor_ref         0.3839
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.603(8)
 0.397(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C9(H9), C9AA(H9AA), C3AA(H3AA)
5.b Fitted hexagon refined as free rotating group:
 C9(C2AA,C9AA,N1,C3AA,C8)
5.c Idealised Me refined as rotating group:
 C0CA(H0CA,H0CB,H0CC), C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C10A(H10D,H10E,H10F),
 C15A(H15D,H15E,H15F), C12A(H12D,H12E,H12F)
;
_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
Pd1 Pd 0.8473(3) 1.26954(18) 0.29308(9) 0.0214(7) Uani 1 1 d . U . A 1
O1 O 1.066(3) 0.5495(16) 0.7645(8) 0.025(3) Uani 1 1 d . U . A 1
O4 O 0.652(3) 1.2870(18) 0.1943(8) 0.029(4) Uani 1 1 d . U . A 1
O2 O 0.943(3) 0.7655(16) 0.6082(9) 0.029(4) Uani 1 1 d . U . A 1
O3 O 0.752(3) 1.0982(17) 0.3568(9) 0.029(3) Uani 1 1 d . U . A 1
C0BA C 0.592(4) 1.047(2) 0.3325(11) 0.020(4) Uani 1 1 d . U . A 1
C4AA C 0.528(4) 1.201(2) 0.1883(12) 0.021(4) Uani 1 1 d . U . A 1
C14 C 0.495(5) 1.087(2) 0.2534(12) 0.029(5) Uani 1 1 d . U . A 1
H14 H 0.397475 1.033016 0.241741 0.035 Uiso 1 1 calc R . . A 1
C5 C 0.939(4) 0.491(2) 0.7290(12) 0.022(4) Uani 1 1 d . U . A 1
C6 C 0.813(4) 0.550(3) 0.6534(13) 0.029(5) Uani 1 1 d . U . A 1
H6 H 0.723383 0.496003 0.636588 0.034 Uiso 1 1 calc R . . A 1
C1BA C 0.814(4) 0.687(2) 0.5999(12) 0.025(4) Uani 1 1 d . U . A 1
C9 C 0.698(2) 0.8596(15) 0.4653(8) 0.025(4) Uani 1 1 d . U . A 1
H9 H 0.824477 0.897215 0.473140 0.030 Uiso 1 1 calc R . . A 1
C2AA C 0.545(3) 0.9229(13) 0.3960(7) 0.022(4) Uani 1 1 d G U . A 1
C9AA C 0.355(2) 0.8667(15) 0.3844(7) 0.030(5) Uani 1 1 d G U . A 1
H9AA H 0.253013 0.909063 0.337974 0.036 Uiso 1 1 calc R . . A 1
N1 N 0.319(2) 0.7470(15) 0.4420(8) 0.036(5) Uani 1 1 d G U . A 1
C3AA C 0.473(3) 0.6836(14) 0.5114(7) 0.032(5) Uani 1 1 d G U . A 1
H3AA H 0.448409 0.603563 0.549970 0.039 Uiso 1 1 calc R . . A 1
C8 C 0.662(2) 0.7399(15) 0.5230(7) 0.024(4) Uani 1 1 d G U . A 1
C4 C 0.916(4) 0.344(2) 0.7804(12) 0.026(4) Uani 1 1 d . U . A 1
C0CA C 0.659(4) 0.336(3) 0.7870(14) 0.030(5) Uani 1 1 d . U . A 1
H0CA H 0.562949 0.416664 0.805405 0.045 Uiso 1 1 calc GR . . A 1
H0CB H 0.652259 0.247391 0.825410 0.045 Uiso 1 1 calc GR . . A 1
H0CC H 0.596331 0.338956 0.734289 0.045 Uiso 1 1 calc GR . . A 1
C1AA C 1.052(4) 0.234(2) 0.7339(14) 0.028(4) Uani 1 1 d . U . A 1
H1AA H 1.000210 0.268184 0.677109 0.041 Uiso 1 1 calc GR . . A 1
H1AB H 1.017784 0.142504 0.756693 0.041 Uiso 1 1 calc GR . . A 1
H1AC H 1.221910 0.222415 0.739112 0.041 Uiso 1 1 calc GR . . A 1
C0AA C 1.038(4) 0.303(2) 0.8665(13) 0.027(4) Uani 1 1 d . U . A 1
H0AA H 1.209407 0.286281 0.861827 0.041 Uiso 1 1 calc GR . . A 1
H0AB H 1.002927 0.216950 0.899029 0.041 Uiso 1 1 calc GR . . A 1
H0AC H 0.978414 0.380742 0.892320 0.041 Uiso 1 1 calc GR . . A 1
C16 C 0.428(5) 1.224(3) 0.0987(13) 0.036(5) Uani 1 1 d . U . . .
C10 C 0.471(14) 1.365(7) 0.046(4) 0.037(12) Uani 0.38(3) 1 d . U P A 1
H10A H 0.406554 1.441963 0.072279 0.056 Uiso 0.38(3) 1 calc GR . P A 1
H10B H 0.391671 1.389097 -0.006802 0.056 Uiso 0.38(3) 1 calc GR . P A 1
H10C H 0.640622 1.353557 0.039992 0.056 Uiso 0.38(3) 1 calc GR . P A 1
C12 C 0.567(13) 1.104(7) 0.072(4) 0.034(11) Uani 0.38(3) 1 d . U P A 1
H12A H 0.714395 1.123045 0.050401 0.051 Uiso 0.38(3) 1 calc GR . P A 1
H12B H 0.476628 1.088836 0.029197 0.051 Uiso 0.38(3) 1 calc GR . P A 1
H12C H 0.602402 1.019132 0.116639 0.051 Uiso 0.38(3) 1 calc GR . P A 1
C15 C 0.173(13) 1.243(8) 0.100(4) 0.042(12) Uani 0.38(3) 1 d . U P A 1
H15A H 0.140325 1.153835 0.129579 0.062 Uiso 0.38(3) 1 calc GR . P A 1
H15B H 0.107546 1.268618 0.044664 0.062 Uiso 0.38(3) 1 calc GR . P A 1
H15C H 0.099369 1.318036 0.125934 0.062 Uiso 0.38(3) 1 calc GR . P A 1
C10A C 0.261(7) 1.368(4) 0.073(2) 0.034(8) Uani 0.62(3) 1 d . U P A 2
H10D H 0.100114 1.362341 0.085651 0.050 Uiso 0.62(3) 1 calc GR . P A 2
H10E H 0.268341 1.405610 0.014654 0.050 Uiso 0.62(3) 1 calc GR . P A 2
H10F H 0.304494 1.431479 0.100644 0.050 Uiso 0.62(3) 1 calc GR . P A 2
C15A C 0.289(7) 1.111(4) 0.094(2) 0.032(8) Uani 0.62(3) 1 d . U P A 2
H15D H 0.395025 1.015401 0.111110 0.048 Uiso 0.62(3) 1 calc GR . P A 2
H15E H 0.229455 1.128899 0.038872 0.048 Uiso 0.62(3) 1 calc GR . P A 2
H15F H 0.155386 1.119973 0.129635 0.048 Uiso 0.62(3) 1 calc GR . P A 2
C12A C 0.636(7) 1.195(4) 0.047(2) 0.031(7) Uani 0.62(3) 1 d . U P A 2
H12D H 0.728833 1.263342 0.045449 0.046 Uiso 0.62(3) 1 calc GR . P A 2
H12E H 0.579643 1.205610 -0.008117 0.046 Uiso 0.62(3) 1 calc GR . P A 2
H12F H 0.735897 1.098843 0.068308 0.046 Uiso 0.62(3) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd1 7.561(4) 2_776 ?
Pd1 O1 1.994(15) 2_776 ?
Pd1 O4 1.986(14) . ?
Pd1 O2 1.988(14) 2_776 ?
Pd1 O3 1.971(15) . ?
O1 C5 1.29(3) . ?
O4 C4AA 1.27(3) . ?
O2 C1BA 1.25(3) . ?
O3 C0BA 1.28(2) . ?
C0BA C14 1.38(3) . ?
C0BA C2AA 1.49(2) . ?
C4AA C14 1.41(3) . ?
C4AA C16 1.57(3) . ?
C14 H14 0.9300 . ?
C5 C6 1.39(3) . ?
C5 C4 1.53(3) . ?
C6 H6 0.9300 . ?
C6 C1BA 1.43(3) . ?
C1BA C8 1.48(2) . ?
C9 H9 0.9300 . ?
C9 C2AA 1.3900 . ?
C9 C8 1.3900 . ?
C2AA C9AA 1.3900 . ?
C9AA H9AA 0.9300 . ?
C9AA N1 1.3900 . ?
N1 C3AA 1.3900 . ?
C3AA H3AA 0.9300 . ?
C3AA C8 1.3900 . ?
C4 C0CA 1.50(3) . ?
C4 C1AA 1.54(3) . ?
C4 C0AA 1.54(3) . ?
C0CA H0CA 0.9600 . ?
C0CA H0CB 0.9600 . ?
C0CA H0CC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C16 C10 1.53(7) . ?
C16 C12 1.42(7) . ?
C16 C15 1.43(8) . ?
C16 C10A 1.46(5) . ?
C16 C15A 1.56(5) . ?
C16 C12A 1.48(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 Pd1 135.9(4) 2_776 2_776 ?
O4 Pd1 Pd1 135.0(4) . 2_776 ?
O4 Pd1 O1 89.2(6) . 2_776 ?
O4 Pd1 O2 175.0(7) . 2_776 ?
O2 Pd1 Pd1 41.9(4) 2_776 2_776 ?
O2 Pd1 O1 94.0(6) 2_776 2_776 ?
O3 Pd1 Pd1 42.0(4) . 2_776 ?
O3 Pd1 O1 175.5(7) . 2_776 ?
O3 Pd1 O4 93.2(6) . . ?
O3 Pd1 O2 83.9(6) . 2_776 ?
C5 O1 Pd1 122.1(13) . 2_776 ?
C4AA O4 Pd1 124.8(13) . . ?
C1BA O2 Pd1 124.4(13) . 2_776 ?
C0BA O3 Pd1 124.5(13) . . ?
O3 C0BA C14 124.8(19) . . ?
O3 C0BA C2AA 112.6(15) . . ?
C14 C0BA C2AA 122.1(17) . . ?
O4 C4AA C14 124.4(18) . . ?
O4 C4AA C16 113.7(18) . . ?
C14 C4AA C16 121.7(19) . . ?
C0BA C14 C4AA 127(2) . . ?
C0BA C14 H14 116.4 . . ?
C4AA C14 H14 116.4 . . ?
O1 C5 C6 128(2) . . ?
O1 C5 C4 114.0(17) . . ?
C6 C5 C4 118.3(19) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C1BA 124(2) . . ?
C1BA C6 H6 117.9 . . ?
O2 C1BA C6 126.5(19) . . ?
O2 C1BA C8 114.7(16) . . ?
C6 C1BA C8 118.7(17) . . ?
C2AA C9 H9 120.0 . . ?
C2AA C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C2AA C0BA 119.6(11) . . ?
C9 C2AA C9AA 120.0 . . ?
C9AA C2AA C0BA 120.4(11) . . ?
C2AA C9AA H9AA 120.0 . . ?
N1 C9AA C2AA 120.0 . . ?
N1 C9AA H9AA 120.0 . . ?
C9AA N1 C3AA 120.0 . . ?
N1 C3AA H3AA 120.0 . . ?
C8 C3AA N1 120.0 . . ?
C8 C3AA H3AA 120.0 . . ?
C9 C8 C1BA 117.5(11) . . ?
C3AA C8 C1BA 122.2(11) . . ?
C3AA C8 C9 120.0 . . ?
C5 C4 C1AA 105.1(17) . . ?
C5 C4 C0AA 112.1(18) . . ?
C0CA C4 C5 112.9(19) . . ?
C0CA C4 C1AA 108.1(19) . . ?
C0CA C4 C0AA 110.3(18) . . ?
C1AA C4 C0AA 108.2(18) . . ?
C4 C0CA H0CA 109.5 . . ?
C4 C0CA H0CB 109.5 . . ?
C4 C0CA H0CC 109.5 . . ?
H0CA C0CA H0CB 109.5 . . ?
H0CA C0CA H0CC 109.5 . . ?
H0CB C0CA H0CC 109.5 . . ?
C4 C1AA H1AA 109.5 . . ?
C4 C1AA H1AB 109.5 . . ?
C4 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C4 C0AA H0AA 109.5 . . ?
C4 C0AA H0AB 109.5 . . ?
C4 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C10 C16 C4AA 108(3) . . ?
C12 C16 C4AA 106(3) . . ?
C12 C16 C10 111(4) . . ?
C12 C16 C15 116(4) . . ?
C15 C16 C4AA 109(3) . . ?
C15 C16 C10 107(4) . . ?
C10A C16 C15A 108(3) . . ?
C10A C16 C12A 115(3) . . ?
C12A C16 C15A 105(3) . . ?
C16 C10 H10A 109.5 . . ?
C16 C10 H10B 109.5 . . ?
C16 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C12 H12A 109.5 . . ?
C16 C12 H12B 109.5 . . ?
C16 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C10A H10D 109.5 . . ?
C16 C10A H10E 109.5 . . ?
C16 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C16 C15A H15D 109.5 . . ?
C16 C15A H15E 109.5 . . ?
C16 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C16 C12A H12D 109.5 . . ?
C16 C12A H12E 109.5 . . ?
C16 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C5 C6 -10(3) 2_776 . . . ?
Pd1 O1 C5 C4 173.7(14) 2_776 . . . ?
Pd1 O4 C4AA C14 6(3) . . . . ?
Pd1 O4 C4AA C16 -169.8(16) . . . . ?
Pd1 O2 C1BA C6 -9(3) 2_776 . . . ?
Pd1 O2 C1BA C8 176.4(13) 2_776 . . . ?
Pd1 O3 C0BA C14 12(3) . . . . ?
Pd1 O3 C0BA C2AA -175.9(12) . . . . ?
O1 C5 C6 C1BA 2(4) . . . . ?
O1 C5 C4 C0CA 129(2) . . . . ?
O1 C5 C4 C1AA -113(2) . . . . ?
O1 C5 C4 C0AA 4(3) . . . . ?
O4 C4AA C14 C0BA -2(4) . . . . ?
O4 C4AA C16 C10 -11(4) . . . . ?
O4 C4AA C16 C12 108(3) . . . . ?
O4 C4AA C16 C15 -127(4) . . . . ?
O2 C1BA C8 C9 7(3) . . . . ?
O2 C1BA C8 C3AA -166.3(15) . . . . ?
O3 C0BA C14 C4AA -8(4) . . . . ?
O3 C0BA C2AA C9 -11(2) . . . . ?
O3 C0BA C2AA C9AA 171.6(14) . . . . ?
C0BA C2AA C9AA N1 177.1(15) . . . . ?
C14 C0BA C2AA C9 160.7(19) . . . . ?
C14 C0BA C2AA C9AA -16(3) . . . . ?
C14 C4AA C16 C10 174(4) . . . . ?
C14 C4AA C16 C12 -68(4) . . . . ?
C14 C4AA C16 C15 58(4) . . . . ?
C5 C6 C1BA O2 8(4) . . . . ?
C5 C6 C1BA C8 -177(2) . . . . ?
C6 C5 C4 C0CA -48(3) . . . . ?
C6 C5 C4 C1AA 70(3) . . . . ?
C6 C5 C4 C0AA -173(2) . . . . ?
C6 C1BA C8 C9 -168.6(17) . . . . ?
C6 C1BA C8 C3AA 18(3) . . . . ?
C9 C2AA C9AA N1 0.0 . . . . ?
C2AA C0BA C14 C4AA -180(2) . . . . ?
C2AA C9 C8 C1BA -173.5(17) . . . . ?
C2AA C9 C8 C3AA 0.0 . . . . ?
C2AA C9AA N1 C3AA 0.0 . . . . ?
C9AA N1 C3AA C8 0.0 . . . . ?
N1 C3AA C8 C1BA 173.2(17) . . . . ?
N1 C3AA C8 C9 0.0 . . . . ?
C8 C9 C2AA C0BA -177.1(15) . . . . ?
C8 C9 C2AA C9AA 0.0 . . . . ?
C4 C5 C6 C1BA 179(2) . . . . ?
C16 C4AA C14 C0BA 174(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.603(8)
2 0.397(8)

####################################################################### 
# 
# 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_p21onc_a
_database_code_depnum_ccdc_archive 'CCDC 1914270'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_p21onc_a            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?
RESPONSE: This was a synchrotron struture with only a spindle axis of rotation.
;
# Added during the CSD deposition process: Tuesday 07 May 2019 01:38 AM
# end Validation Reply Form

_audit_creation_date             2019-05-07
_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         '0.5(C76 H92 Cu4 N4 O16)'
_chemical_formula_sum            'C38 H46 Cu2 N2 O8'
_chemical_formula_weight         785.85
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   16.234(3)
_cell_length_b                   11.130(2)
_cell_length_c                   12.499(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.22(3)
_cell_angle_gamma                90
_cell_volume                     2179.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31832
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.104
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.021
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31832
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4327
_reflns_number_total             4471
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.407
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.028(2)
_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   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0318
_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)+(0.0468P)²+1.7734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C6(0.8) H6A(0.8) H6B(0.8) H6C(0.8) C2(0.8) H2A(0.8) H2B(0.8)
 H2C(0.8) C4(0.8) H4A(0.8) H4B(0.8) H4C(0.8) C5(0.2) H5A(0.2) H5B(0.2) H5C(0.2)
 C1(0.2) H1A(0.2) H1B(0.2) H1C(0.2) C3(0.2) H3A(0.2) H3B(0.2) H3C(0.2)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C9(H9), C12(H12), C17(H17)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C6(H6A,H6B,H6C), C22(H22A,H22B,
 H22C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C),
 C3(H3A,H3B,H3C)
;
_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
Cu1 Cu 0.30624(2) 1.01801(2) 0.25786(2) 0.01528(10) Uani 1 1 d . . . . .
O1 O 0.19578(7) 0.94195(11) 0.21748(10) 0.0198(2) Uani 1 1 d . . . . .
O2 O 0.34360(8) 0.92078(11) 0.38964(10) 0.0206(3) Uani 1 1 d . . . . .
O3 O 0.58604(8) 0.89912(10) 0.69255(11) 0.0222(3) Uani 1 1 d . . . . .
O4 O 0.74244(8) 0.85461(11) 0.84354(10) 0.0219(3) Uani 1 1 d . . . . .
N1 N 0.36249(9) 0.62053(12) 0.66169(12) 0.0179(3) Uani 1 1 d . . . . .
C16 C 0.56966(10) 0.79425(14) 0.72122(13) 0.0167(3) Uani 1 1 d . . . . .
C10 C 0.30529(11) 0.82835(14) 0.41241(13) 0.0182(3) Uani 1 1 d . . . . .
C14 C 0.44127(10) 0.65894(14) 0.71023(13) 0.0173(3) Uani 1 1 d . . . . .
H14 H 0.471036 0.622489 0.775980 0.021 Uiso 1 1 calc R . . . .
C8 C 0.17522(11) 0.84547(15) 0.25798(14) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.48128(10) 0.75136(14) 0.66705(13) 0.0162(3) Uani 1 1 d . . . . .
C11 C 0.35303(11) 0.76663(14) 0.51756(13) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.31954(11) 0.67287(14) 0.56732(14) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.264791 0.645583 0.533206 0.022 Uiso 1 1 calc R . . . .
C9 C 0.22675(11) 0.78551(15) 0.35083(15) 0.0231(4) Uani 1 1 d . . . . .
H9 H 0.207107 0.713202 0.372142 0.028 Uiso 1 1 calc R . . . .
C12 C 0.43506(11) 0.80580(14) 0.56981(13) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.459095 0.868784 0.539491 0.021 Uiso 1 1 calc R . . . .
C18 C 0.71058(12) 0.75139(17) 0.84838(15) 0.0243(4) Uani 1 1 d . . . . .
C17 C 0.62693(12) 0.71861(17) 0.79281(16) 0.0271(4) Uani 1 1 d . . . . .
H17 H 0.608591 0.641733 0.804482 0.033 Uiso 1 1 calc R . . . .
C7 C 0.08669(12) 0.79753(17) 0.19783(16) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.77116(14) 0.6609(2) 0.9230(2) 0.0421(6) Uani 1 1 d . . . . .
C20 C 0.73961(17) 0.5308(2) 0.9046(3) 0.0550(8) Uani 1 1 d . . . . .
H20A H 0.688710 0.521689 0.929241 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.782942 0.477561 0.945871 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.727408 0.511684 0.827113 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.85744(15) 0.6686(2) 0.8963(3) 0.0690(10) Uani 1 1 d . . . . .
H21A H 0.850586 0.649157 0.819671 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.896422 0.612870 0.942013 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.879608 0.748675 0.910532 0.103 Uiso 1 1 calc GR . . . .
C6 C 0.0636(2) 0.6782(3) 0.2424(3) 0.0484(8) Uani 0.8 1 d . . P A 1
H6A H 0.105298 0.618666 0.237599 0.073 Uiso 0.8 1 calc GR . P A 1
H6B H 0.008311 0.652893 0.199258 0.073 Uiso 0.8 1 calc GR . P A 1
H6C H 0.062688 0.687809 0.318401 0.073 Uiso 0.8 1 calc GR . P A 1
C22 C 0.7793(3) 0.6981(3) 1.0420(2) 0.0803(11) Uani 1 1 d . . . . .
H22A H 0.798528 0.779908 1.052331 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.819698 0.646874 1.091074 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.724716 0.691237 1.057806 0.120 Uiso 1 1 calc GR . . . .
C2 C 0.0845(2) 0.7828(3) 0.0750(2) 0.0457(8) Uani 0.8 1 d . . P A 1
H2A H 0.098560 0.857931 0.046474 0.069 Uiso 0.8 1 calc GR . P A 1
H2B H 0.028422 0.758290 0.034042 0.069 Uiso 0.8 1 calc GR . P A 1
H2C H 0.125286 0.722889 0.067788 0.069 Uiso 0.8 1 calc GR . P A 1
C4 C 0.02259(17) 0.8930(3) 0.2085(3) 0.0511(8) Uani 0.8 1 d . . P A 1
H4A H 0.022439 0.901002 0.284874 0.077 Uiso 0.8 1 calc GR . P A 1
H4B H -0.033290 0.869990 0.165417 0.077 Uiso 0.8 1 calc GR . P A 1
H4C H 0.038076 0.968329 0.181797 0.077 Uiso 0.8 1 calc GR . P A 1
C5 C 0.0327(9) 0.7727(13) 0.2768(11) 0.050(3) Uiso 0.2 1 d . . P A 2
H5A H 0.063702 0.722090 0.335890 0.076 Uiso 0.2 1 calc GR . P A 2
H5B H -0.019029 0.733018 0.237776 0.076 Uiso 0.2 1 calc GR . P A 2
H5C H 0.018902 0.847090 0.306865 0.076 Uiso 0.2 1 calc GR . P A 2
C1 C 0.1029(10) 0.6802(13) 0.1398(12) 0.055(3) Uiso 0.2 1 d . . P A 2
H1A H 0.141315 0.696354 0.094766 0.082 Uiso 0.2 1 calc GR . P A 2
H1B H 0.049796 0.650604 0.093823 0.082 Uiso 0.2 1 calc GR . P A 2
H1C H 0.127621 0.621073 0.194704 0.082 Uiso 0.2 1 calc GR . P A 2
C3 C 0.0384(9) 0.8828(13) 0.1079(12) 0.052(3) Uiso 0.2 1 d . . P A 2
H3A H 0.032772 0.959676 0.140128 0.077 Uiso 0.2 1 calc GR . P A 2
H3B H -0.017315 0.850644 0.074421 0.077 Uiso 0.2 1 calc GR . P A 2
H3C H 0.069143 0.891867 0.052494 0.077 Uiso 0.2 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9266(12) . ?
Cu1 O2 1.9307(12) . ?
Cu1 O3 1.9297(13) 3_676 ?
Cu1 O4 1.9274(13) 3_676 ?
Cu1 N1 2.2875(14) 4_575 ?
O1 C8 1.269(2) . ?
O2 C10 1.272(2) . ?
O3 C16 1.269(2) . ?
O4 C18 1.268(2) . ?
N1 C14 1.334(2) . ?
N1 C15 1.336(2) . ?
C16 C13 1.495(2) . ?
C16 C17 1.392(2) . ?
C10 C11 1.505(2) . ?
C10 C9 1.389(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.398(2) . ?
C8 C9 1.408(2) . ?
C8 C7 1.532(2) . ?
C13 C12 1.389(2) . ?
C11 C15 1.396(2) . ?
C11 C12 1.390(2) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C18 C17 1.402(3) . ?
C18 C19 1.540(3) . ?
C17 H17 0.9300 . ?
C7 C6 1.525(3) . ?
C7 C2 1.535(3) . ?
C7 C4 1.517(3) . ?
C7 C5 1.508(13) . ?
C7 C1 1.549(14) . ?
C7 C3 1.522(14) . ?
C19 C20 1.533(3) . ?
C19 C21 1.525(4) . ?
C19 C22 1.515(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 92.26(6) . . ?
O1 Cu1 O3 175.43(5) . 3_676 ?
O1 Cu1 O4 87.61(6) . 3_676 ?
O1 Cu1 N1 92.22(5) . 4_575 ?
O2 Cu1 N1 89.49(5) . 4_575 ?
O3 Cu1 O2 86.49(6) 3_676 . ?
O3 Cu1 N1 92.17(5) 3_676 4_575 ?
O4 Cu1 O2 162.94(5) 3_676 . ?
O4 Cu1 O3 92.30(6) 3_676 3_676 ?
O4 Cu1 N1 107.56(5) 3_676 4_575 ?
C8 O1 Cu1 126.28(11) . . ?
C10 O2 Cu1 125.56(11) . . ?
C16 O3 Cu1 126.02(11) . 3_676 ?
C18 O4 Cu1 126.57(12) . 3_676 ?
C14 N1 Cu1 116.38(11) . 4_576 ?
C14 N1 C15 118.54(14) . . ?
C15 N1 Cu1 124.75(11) . 4_576 ?
O3 C16 C13 114.39(14) . . ?
O3 C16 C17 125.71(15) . . ?
C17 C16 C13 119.85(15) . . ?
O2 C10 C11 113.23(15) . . ?
O2 C10 C9 125.80(16) . . ?
C9 C10 C11 120.96(15) . . ?
N1 C14 H14 118.4 . . ?
N1 C14 C13 123.18(15) . . ?
C13 C14 H14 118.4 . . ?
O1 C8 C9 124.65(15) . . ?
O1 C8 C7 114.21(15) . . ?
C9 C8 C7 121.13(15) . . ?
C14 C13 C16 123.22(15) . . ?
C12 C13 C16 119.39(14) . . ?
C12 C13 C14 117.38(15) . . ?
C15 C11 C10 123.97(15) . . ?
C12 C11 C10 118.50(14) . . ?
C12 C11 C15 117.52(15) . . ?
N1 C15 C11 123.03(15) . . ?
N1 C15 H15 118.5 . . ?
C11 C15 H15 118.5 . . ?
C10 C9 C8 123.65(16) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C13 C12 C11 120.33(15) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O4 C18 C17 124.51(17) . . ?
O4 C18 C19 114.71(16) . . ?
C17 C18 C19 120.77(16) . . ?
C16 C17 C18 123.91(16) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C8 C7 C2 107.46(17) . . ?
C8 C7 C1 105.7(6) . . ?
C6 C7 C8 114.39(17) . . ?
C6 C7 C2 109.2(2) . . ?
C4 C7 C8 106.84(18) . . ?
C4 C7 C6 109.8(2) . . ?
C4 C7 C2 109.1(2) . . ?
C5 C7 C8 112.0(6) . . ?
C5 C7 C1 110.6(8) . . ?
C5 C7 C3 108.8(8) . . ?
C3 C7 C8 112.4(6) . . ?
C3 C7 C1 107.3(8) . . ?
C20 C19 C18 113.06(18) . . ?
C21 C19 C18 107.91(17) . . ?
C21 C19 C20 108.1(2) . . ?
C22 C19 C18 107.0(2) . . ?
C22 C19 C20 110.2(2) . . ?
C22 C19 C21 110.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
C7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C1 H1A 109.5 . . ?
C7 C1 H1B 109.5 . . ?
C7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C8 C9 9.2(2) . . . . ?
Cu1 O1 C8 C7 -171.64(11) . . . . ?
Cu1 O2 C10 C11 176.15(10) . . . . ?
Cu1 O2 C10 C9 -4.9(2) . . . . ?
Cu1 O3 C16 C13 -178.33(10) 3_676 . . . ?
Cu1 O3 C16 C17 -1.0(2) 3_676 . . . ?
Cu1 O4 C18 C17 -11.4(3) 3_676 . . . ?
Cu1 O4 C18 C19 169.38(14) 3_676 . . . ?
Cu1 N1 C14 C13 -173.83(12) 4_576 . . . ?
Cu1 N1 C15 C11 172.63(12) 4_576 . . . ?
O1 C8 C9 C10 3.0(3) . . . . ?
O1 C8 C7 C6 177.0(2) . . . . ?
O1 C8 C7 C2 55.5(2) . . . . ?
O1 C8 C7 C4 -61.4(2) . . . . ?
O1 C8 C7 C5 -128.1(6) . . . . ?
O1 C8 C7 C1 111.4(6) . . . . ?
O1 C8 C7 C3 -5.3(6) . . . . ?
O2 C10 C11 C15 171.62(15) . . . . ?
O2 C10 C11 C12 -7.4(2) . . . . ?
O2 C10 C9 C8 -5.2(3) . . . . ?
O3 C16 C13 C14 -159.15(15) . . . . ?
O3 C16 C13 C12 19.9(2) . . . . ?
O3 C16 C17 C18 3.6(3) . . . . ?
O4 C18 C17 C16 3.1(3) . . . . ?
O4 C18 C19 C20 -165.5(2) . . . . ?
O4 C18 C19 C21 -46.1(3) . . . . ?
O4 C18 C19 C22 72.9(3) . . . . ?
N1 C14 C13 C16 -179.82(14) . . . . ?
N1 C14 C13 C12 1.1(2) . . . . ?
C16 C13 C12 C11 179.45(14) . . . . ?
C10 C11 C15 N1 -178.90(15) . . . . ?
C10 C11 C12 C13 179.95(14) . . . . ?
C14 N1 C15 C11 -0.5(2) . . . . ?
C14 C13 C12 C11 -1.4(2) . . . . ?
C13 C16 C17 C18 -179.17(17) . . . . ?
C11 C10 C9 C8 173.64(16) . . . . ?
C15 N1 C14 C13 -0.1(2) . . . . ?
C15 C11 C12 C13 0.8(2) . . . . ?
C9 C10 C11 C15 -7.4(2) . . . . ?
C9 C10 C11 C12 173.57(16) . . . . ?
C9 C8 C7 C6 -3.8(3) . . . . ?
C9 C8 C7 C2 -125.2(2) . . . . ?
C9 C8 C7 C4 117.8(2) . . . . ?
C9 C8 C7 C5 51.1(6) . . . . ?
C9 C8 C7 C1 -69.4(6) . . . . ?
C9 C8 C7 C3 173.9(6) . . . . ?
C12 C11 C15 N1 0.2(2) . . . . ?
C17 C16 C13 C14 23.3(2) . . . . ?
C17 C16 C13 C12 -157.59(16) . . . . ?
C17 C18 C19 C20 15.2(3) . . . . ?
C17 C18 C19 C21 134.7(2) . . . . ?
C17 C18 C19 C22 -106.3(3) . . . . ?
C7 C8 C9 C10 -176.17(17) . . . . ?
C19 C18 C17 C16 -177.76(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 194.5 39.6 ?
2 0.500 0.500 0.500 194.5 39.6 ?

_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_p2onc_a
_database_code_depnum_ccdc_archive 'CCDC 1914269'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT058_p2onc_a             
;
PROBLEM: Maximum Transmission Factor Missing ............          ?
RESPONSE: This was a synchrotron collection and no absorption correction was applied
;
_vrf_PLAT059_p2onc_a             
;
PROBLEM: Minimum Transmission Factor Missing ............          ?
RESPONSE: This was a synchrotron collection and no absorption correction was applied
;
# Added during the CSD deposition process: Tuesday 07 May 2019 01:38 AM
# end Validation Reply Form

_audit_creation_date             2019-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H87.74 N4 O16 Zn4)'
_chemical_formula_sum            'C38 H43.87 N2 O8 Zn2'
_chemical_formula_weight         787.36
_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                   16.584(3)
_cell_length_b                   11.077(2)
_cell_length_c                   12.668(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.26(3)
_cell_angle_gamma                90
_cell_volume                     2222.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30449
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30449
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_special_details          ?
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3355
_reflns_number_total             4349
_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 (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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         0.857
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.034(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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+16.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00J) = Uanis(C17A) = Uanis(C17) = Uanis(C18A) = Uanis(C18) = Uanis(C00K)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C00K)=Sof(H00D)=Sof(H00E)=
 Sof(H00F)=Sof(C18A)=1-FVAR(2)
 Sof(C00J)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12), C14(H14)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C00J(H00A,H00B,H00C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,
 H1AC), C3A(H3AA,H3AB,H3AC), C17A(H17D,H17E,H17F), C00K(H00D,H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30956(4) 0.50652(6) 0.24150(6) 0.0329(3) Uani 1 1 d . U . . .
C1 C 0.9233(6) 0.7254(12) 0.9296(8) 0.062(3) Uani 0.780(13) 1 d . U P A 1
H1A H 0.978399 0.754521 0.969563 0.093 Uiso 0.780(13) 1 calc GR . P A 1
H1B H 0.912275 0.651318 0.962236 0.093 Uiso 0.780(13) 1 calc GR . P A 1
H1C H 0.881639 0.784371 0.932679 0.093 Uiso 0.780(13) 1 calc GR . P A 1
O1 O 0.8073(2) 0.5659(4) 0.7959(4) 0.0391(10) Uani 1 1 d . U . . .
N1 N 0.6405(3) 0.8767(4) 0.3412(4) 0.0325(11) Uani 1 1 d . U . . .
O3 O 0.4200(3) 0.5971(4) 0.2999(4) 0.0419(11) Uani 1 1 d . U . . .
C3 C 0.9407(7) 0.8212(12) 0.7605(10) 0.074(4) Uani 0.780(13) 1 d . U P A 1
H3A H 0.899727 0.881503 0.763119 0.111 Uiso 0.780(13) 1 calc GR . P A 1
H3B H 0.939963 0.808762 0.685270 0.111 Uiso 0.780(13) 1 calc GR . P A 1
H3C H 0.995836 0.847773 0.803264 0.111 Uiso 0.780(13) 1 calc GR . P A 1
O2 O 0.6630(3) 0.5764(4) 0.6125(4) 0.0429(11) Uani 1 1 d . U . . .
C2 C 0.9800(6) 0.6038(12) 0.7986(12) 0.071(4) Uani 0.780(13) 1 d . U P A 1
H2A H 1.036679 0.627453 0.837657 0.107 Uiso 0.780(13) 1 calc GR . P A 1
H2B H 0.975332 0.590915 0.722111 0.107 Uiso 0.780(13) 1 calc GR . P A 1
H2C H 0.966280 0.530527 0.829940 0.107 Uiso 0.780(13) 1 calc GR . P A 1
O4 O 0.2599(3) 0.6488(4) 0.1566(4) 0.0520(14) Uani 1 1 d . U . . .
C4 C 0.9193(4) 0.7027(7) 0.8084(6) 0.0456(16) Uani 1 1 d . U . . .
C6 C 0.7009(4) 0.6667(5) 0.5892(5) 0.0348(13) Uani 1 1 d . U . . .
C7 C 0.7791(4) 0.7099(6) 0.6516(5) 0.0388(15) Uani 1 1 d . U . . .
H7 H 0.799833 0.778868 0.626783 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8293(4) 0.6558(6) 0.7507(5) 0.0376(13) Uani 1 1 d . U . . .
C8 C 0.6526(3) 0.7296(5) 0.4832(5) 0.0314(12) Uani 1 1 d . U . . .
C9 C 0.6853(3) 0.8225(5) 0.4344(5) 0.0337(13) Uani 1 1 d . U . . .
H9 H 0.740395 0.847859 0.467845 0.040 Uiso 1 1 calc R . . . .
C00J C 0.2620(17) 0.972(2) 0.098(2) 0.083(3) Uani 0.645(18) 1 d . U P B 1
H00A H 0.273728 0.998604 0.173632 0.124 Uiso 0.645(18) 1 calc GR . P B 1
H00B H 0.220314 1.023975 0.051083 0.124 Uiso 0.645(18) 1 calc GR . P B 1
H00C H 0.312847 0.975020 0.077038 0.124 Uiso 0.645(18) 1 calc GR . P B 1
C10 C 0.5613(3) 0.8396(5) 0.2916(5) 0.0326(13) Uani 1 1 d . U . . .
H10 H 0.530641 0.877421 0.226554 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5233(3) 0.7470(5) 0.3335(5) 0.0321(12) Uani 1 1 d . U . . .
C12 C 0.5703(4) 0.6914(5) 0.4297(5) 0.0326(12) Uani 1 1 d . U . . .
H12 H 0.546972 0.628135 0.459103 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4351(4) 0.7035(5) 0.2785(5) 0.0362(14) Uani 1 1 d . U . . .
C14 C 0.3765(4) 0.7816(7) 0.2114(7) 0.058(2) Uani 1 1 d . U . . .
H14 H 0.394809 0.859210 0.202459 0.070 Uiso 1 1 calc R . . . .
C15 C 0.2921(4) 0.7534(7) 0.1559(7) 0.055(2) Uani 1 1 d . U . . .
C16 C 0.2302(5) 0.8485(8) 0.0886(9) 0.084(3) Uani 1 1 d . U . . .
C17 C 0.2058(10) 0.8217(14) -0.0233(15) 0.083(3) Uani 0.645(18) 1 d . U P B 1
H17A H 0.154323 0.863607 -0.059519 0.124 Uiso 0.645(18) 1 calc GR . P B 1
H17B H 0.196858 0.736287 -0.033379 0.124 Uiso 0.645(18) 1 calc GR . P B 1
H17C H 0.249219 0.846599 -0.054575 0.124 Uiso 0.645(18) 1 calc GR . P B 1
C18 C 0.1486(9) 0.8453(15) 0.1354(18) 0.083(3) Uani 0.645(18) 1 d . U P B 1
H18A H 0.166133 0.864783 0.212726 0.124 Uiso 0.645(18) 1 calc GR . P B 1
H18B H 0.124084 0.766018 0.125028 0.124 Uiso 0.645(18) 1 calc GR . P B 1
H18C H 0.107556 0.903144 0.096021 0.124 Uiso 0.645(18) 1 calc GR . P B 1
C2A C 0.9704(19) 0.721(5) 0.728(3) 0.066(10) Uani 0.220(13) 1 d . U P A 2
H2AA H 0.947515 0.788396 0.679893 0.099 Uiso 0.220(13) 1 calc GR . P A 2
H2AB H 0.967597 0.649883 0.683880 0.099 Uiso 0.220(13) 1 calc GR . P A 2
H2AC H 1.028113 0.737939 0.767905 0.099 Uiso 0.220(13) 1 calc GR . P A 2
C1A C 0.9716(18) 0.615(3) 0.897(3) 0.058(10) Uani 0.220(13) 1 d . U P A 2
H1AA H 1.026642 0.648058 0.930907 0.087 Uiso 0.220(13) 1 calc GR . P A 2
H1AB H 0.977144 0.538761 0.863188 0.087 Uiso 0.220(13) 1 calc GR . P A 2
H1AC H 0.943555 0.602060 0.952547 0.087 Uiso 0.220(13) 1 calc GR . P A 2
C3A C 0.907(3) 0.819(4) 0.860(4) 0.079(12) Uani 0.220(13) 1 d . U P A 2
H3AA H 0.881521 0.804310 0.917762 0.118 Uiso 0.220(13) 1 calc GR . P A 2
H3AB H 0.870134 0.870398 0.804839 0.118 Uiso 0.220(13) 1 calc GR . P A 2
H3AC H 0.960203 0.858546 0.890109 0.118 Uiso 0.220(13) 1 calc GR . P A 2
C17A C 0.2475(19) 0.799(3) -0.046(3) 0.083(3) Uani 0.355(18) 1 d . U P B 2
H17D H 0.210829 0.843760 -0.105713 0.124 Uiso 0.355(18) 1 calc GR . P B 2
H17E H 0.235281 0.714284 -0.056688 0.124 Uiso 0.355(18) 1 calc GR . P B 2
H17F H 0.305185 0.813342 -0.042746 0.124 Uiso 0.355(18) 1 calc GR . P B 2
C00K C 0.268(3) 0.982(5) 0.128(4) 0.083(3) Uani 0.355(18) 1 d . U P B 2
H00D H 0.319739 0.992776 0.110921 0.124 Uiso 0.355(18) 1 calc GR . P B 2
H00E H 0.277756 0.989322 0.206640 0.124 Uiso 0.355(18) 1 calc GR . P B 2
H00F H 0.227743 1.041871 0.090808 0.124 Uiso 0.355(18) 1 calc GR . P B 2
C18A C 0.1456(19) 0.833(3) 0.076(3) 0.083(3) Uani 0.355(18) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.020(4) 3_666 ?
Zn1 N1 2.089(5) 2_645 ?
Zn1 O3 2.026(4) . ?
Zn1 O2 1.992(5) 3_666 ?
Zn1 O4 1.947(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.538(13) . ?
O1 C5 1.256(8) . ?
N1 C9 1.335(7) . ?
N1 C10 1.341(7) . ?
O3 C13 1.252(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.531(13) . ?
O2 C6 1.262(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.517(13) . ?
O4 C15 1.277(8) . ?
C4 C5 1.544(8) . ?
C4 C2A 1.52(4) . ?
C4 C1A 1.55(3) . ?
C4 C3A 1.49(4) . ?
C6 C7 1.389(8) . ?
C6 C8 1.514(8) . ?
C7 H7 0.9300 . ?
C7 C5 1.417(8) . ?
C8 C9 1.390(9) . ?
C8 C12 1.397(8) . ?
C9 H9 0.9300 . ?
C00J H00A 0.9600 . ?
C00J H00B 0.9600 . ?
C00J H00C 0.9600 . ?
C00J C16 1.46(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(8) . ?
C11 C12 1.382(8) . ?
C11 C13 1.501(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(9) . ?
C15 C16 1.540(10) . ?
C16 C17 1.39(2) . ?
C16 C18 1.63(2) . ?
C16 C17A 1.89(4) . ?
C16 C00K 1.62(5) . ?
C16 C18A 1.37(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C00K H00D 0.9600 . ?
C00K H00E 0.9600 . ?
C00K H00F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 96.01(19) 3_666 2_645 ?
O1 Zn1 O3 169.4(2) 3_666 . ?
O3 Zn1 N1 94.25(19) . 2_645 ?
O2 Zn1 O1 88.49(17) 3_666 3_666 ?
O2 Zn1 N1 97.6(2) 3_666 2_645 ?
O2 Zn1 O3 87.51(18) 3_666 . ?
O4 Zn1 O1 88.45(18) . 3_666 ?
O4 Zn1 N1 116.4(2) . 2_645 ?
O4 Zn1 O3 89.38(17) . . ?
O4 Zn1 O2 145.9(2) . 3_666 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C5 O1 Zn1 126.6(4) . 3_666 ?
C9 N1 Zn1 123.6(4) . 2_655 ?
C9 N1 C10 119.1(5) . . ?
C10 N1 Zn1 117.0(4) . 2_655 ?
C13 O3 Zn1 127.2(4) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C6 O2 Zn1 126.2(4) . 3_666 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C15 O4 Zn1 129.0(4) . . ?
C1 C4 C5 106.1(6) . . ?
C3 C4 C1 108.0(8) . . ?
C3 C4 C5 114.0(6) . . ?
C2 C4 C1 111.5(8) . . ?
C2 C4 C3 110.5(9) . . ?
C2 C4 C5 106.8(7) . . ?
C5 C4 C1A 112.7(12) . . ?
C2A C4 C5 112.3(15) . . ?
C2A C4 C1A 106(2) . . ?
C3A C4 C5 104.9(16) . . ?
C3A C4 C2A 111(3) . . ?
C3A C4 C1A 111(2) . . ?
O2 C6 C7 125.9(6) . . ?
O2 C6 C8 113.8(5) . . ?
C7 C6 C8 120.3(5) . . ?
C6 C7 H7 117.9 . . ?
C6 C7 C5 124.2(6) . . ?
C5 C7 H7 117.9 . . ?
O1 C5 C4 115.0(5) . . ?
O1 C5 C7 124.4(5) . . ?
C7 C5 C4 120.6(6) . . ?
C9 C8 C6 124.2(5) . . ?
C9 C8 C12 117.5(5) . . ?
C12 C8 C6 118.3(5) . . ?
N1 C9 C8 122.6(5) . . ?
N1 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?
C16 C00J H00A 109.5 . . ?
C16 C00J H00B 109.5 . . ?
C16 C00J H00C 109.5 . . ?
N1 C10 H10 118.7 . . ?
N1 C10 C11 122.7(5) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C13 123.4(5) . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C13 118.9(5) . . ?
C8 C12 H12 119.8 . . ?
C11 C12 C8 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
O3 C13 C11 115.6(5) . . ?
O3 C13 C14 124.8(5) . . ?
C14 C13 C11 119.6(5) . . ?
C13 C14 H14 117.2 . . ?
C13 C14 C15 125.6(6) . . ?
C15 C14 H14 117.2 . . ?
O4 C15 C14 123.7(6) . . ?
O4 C15 C16 114.4(6) . . ?
C14 C15 C16 121.9(6) . . ?
C00J C16 C15 115.4(10) . . ?
C00J C16 C18 107.9(17) . . ?
C15 C16 C18 105.8(9) . . ?
C15 C16 C17A 92.6(10) . . ?
C15 C16 C00K 108.6(15) . . ?
C17 C16 C00J 106.0(13) . . ?
C17 C16 C15 111.4(11) . . ?
C17 C16 C18 110.2(10) . . ?
C00K C16 C17A 113(2) . . ?
C18A C16 C15 118.0(14) . . ?
C18A C16 C17A 107(2) . . ?
C18A C16 C00K 116(3) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C2A H2AA 109.5 . . ?
C4 C2A H2AB 109.5 . . ?
C4 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C1A H1AA 109.5 . . ?
C4 C1A H1AB 109.5 . . ?
C4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4 C3A H3AA 109.5 . . ?
C4 C3A H3AB 109.5 . . ?
C4 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C00K H00D 109.5 . . ?
C16 C00K H00E 109.5 . . ?
C16 C00K H00F 109.5 . . ?
H00D C00K H00E 109.5 . . ?
H00D C00K H00F 109.5 . . ?
H00E C00K H00F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C5 C4 170.8(4) 3_666 . . . ?
Zn1 O1 C5 C7 -11.8(10) 3_666 . . . ?
Zn1 N1 C9 C8 -174.8(4) 2_655 . . . ?
Zn1 N1 C10 C11 174.7(4) 2_655 . . . ?
Zn1 O3 C13 C11 -179.7(4) . . . . ?
Zn1 O3 C13 C14 1.9(11) . . . . ?
Zn1 O2 C6 C7 14.8(10) 3_666 . . . ?
Zn1 O2 C6 C8 -164.6(4) 3_666 . . . ?
Zn1 O4 C15 C14 7.0(14) . . . . ?
Zn1 O4 C15 C16 -172.9(7) . . . . ?
C1 C4 C5 O1 -54.1(9) . . . . ?
C1 C4 C5 C7 128.4(8) . . . . ?
N1 C10 C11 C12 -0.5(9) . . . . ?
N1 C10 C11 C13 -179.4(6) . . . . ?
O3 C13 C14 C15 -1.1(15) . . . . ?
C3 C4 C5 O1 -172.8(8) . . . . ?
C3 C4 C5 C7 9.7(11) . . . . ?
O2 C6 C7 C5 1.8(12) . . . . ?
O2 C6 C8 C9 -172.6(6) . . . . ?
O2 C6 C8 C12 6.5(8) . . . . ?
C2 C4 C5 O1 64.9(9) . . . . ?
C2 C4 C5 C7 -112.6(9) . . . . ?
O4 C15 C16 C00J 172.2(17) . . . . ?
O4 C15 C16 C17 -66.8(13) . . . . ?
O4 C15 C16 C18 53.0(13) . . . . ?
O4 C15 C16 C17A -83.6(12) . . . . ?
O4 C15 C16 C00K 161(3) . . . . ?
O4 C15 C16 C18A 27(3) . . . . ?
C6 C7 C5 O1 -3.3(11) . . . . ?
C6 C7 C5 C4 173.9(7) . . . . ?
C6 C8 C9 N1 -179.4(6) . . . . ?
C6 C8 C12 C11 179.3(5) . . . . ?
C7 C6 C8 C9 8.0(10) . . . . ?
C7 C6 C8 C12 -172.9(6) . . . . ?
C8 C6 C7 C5 -178.9(6) . . . . ?
C9 N1 C10 C11 0.3(9) . . . . ?
C9 C8 C12 C11 -1.6(9) . . . . ?
C10 N1 C9 C8 -0.9(9) . . . . ?
C10 C11 C12 C8 1.1(9) . . . . ?
C10 C11 C13 O3 155.2(6) . . . . ?
C10 C11 C13 C14 -26.3(10) . . . . ?
C11 C13 C14 C15 -179.4(8) . . . . ?
C12 C8 C9 N1 1.5(9) . . . . ?
C12 C11 C13 O3 -23.7(9) . . . . ?
C12 C11 C13 C14 154.8(7) . . . . ?
C13 C11 C12 C8 -179.9(6) . . . . ?
C13 C14 C15 O4 -3.6(16) . . . . ?
C13 C14 C15 C16 176.3(9) . . . . ?
C14 C15 C16 C00J -8(2) . . . . ?
C14 C15 C16 C17 113.3(12) . . . . ?
C14 C15 C16 C18 -126.9(11) . . . . ?
C14 C15 C16 C17A 96.5(13) . . . . ?
C14 C15 C16 C00K -19(3) . . . . ?
C14 C15 C16 C18A -153(2) . . . . ?
C2A C4 C5 O1 131(2) . . . . ?
C2A C4 C5 C7 -47(2) . . . . ?
C1A C4 C5 O1 12(2) . . . . ?
C1A C4 C5 C7 -166(2) . . . . ?
C3A C4 C5 O1 -109(2) . . . . ?
C3A C4 C5 C7 74(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 225.9 36.6 ?
2 0.500 0.500 0.000 225.9 36.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
