# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ZnDMP_md180_kwz178_b
_database_code_depnum_ccdc_archive 'CCDC 2068272'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 O12 P2 Zn'
_chemical_formula_sum            'C28 H28 O12 P2 Zn'
_chemical_formula_weight         683.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn2 P4 C56 H56 O24'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           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                   48.8533(7)
_cell_length_b                   9.85217(10)
_cell_length_c                   25.1339(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.8559(12)
_cell_angle_gamma                90
_cell_volume                     11918.7(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    36378
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      32.4670
_cell_measurement_theta_min      3.7320
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            76610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -3.00   0.25   60.00    --  -19.49 -57.00 -30.00  324
  2  ω    -41.00  -8.00   0.25   60.00    --  -19.49  38.00-180.00  132
  3  ω    -23.00  44.50   0.25   60.00    --  -19.49  57.00 -90.00  270
  4  ω     29.00  62.00   0.25   60.00    --   19.96 -99.00-150.00  132
  5  ω      4.00  40.00   0.25   60.00    --   19.96  38.00 120.00  144
  6  ω      6.00  46.50   0.25   60.00    --   19.96 -99.00 -90.00  162
  7  ω    -38.00  -3.00   0.25   60.00    --  -19.49  38.00 -90.00  140
  8  ω     20.00  54.00   0.25   60.00    --  -19.49  57.00 120.00  136
  9  ω    -82.00 -36.00   0.25   60.00    --  -19.49-179.00  90.00  184
 10  ω    -49.00  14.00   0.25   60.00    --  -19.49  57.00 120.00  252
 11  ω     37.00  62.00   0.25   60.00    --   19.96 -99.00 150.00  100
 12  ω     73.00  98.00   0.25   60.00    --   19.96  77.00   0.00  100
 13  ω    -13.00  23.00   0.25   60.00    --   19.96  77.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123385000
_diffrn_orient_matrix_UB_12      0.0161425000
_diffrn_orient_matrix_UB_13      0.0181729000
_diffrn_orient_matrix_UB_21      -0.0066443000
_diffrn_orient_matrix_UB_22      -0.0167799000
_diffrn_orient_matrix_UB_23      0.0221129000
_diffrn_orient_matrix_UB_31      0.0045528000
_diffrn_orient_matrix_UB_32      -0.0681221000
_diffrn_orient_matrix_UB_33      -0.0011544000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15143
_reflns_number_total             17323
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         17323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+6.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0838
_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
 Sof(O24)=Sof(C57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(C61)=
 Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(1)
 Sof(O25)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=
 Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40),
 C41(H41), C44(H44), C45(H45), C47(H47), C48(H48), C51(H51), C52(H52), C54(H54),
  C55(H55), C58(H58), C59(H59), C61(H61), C62(H62)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C56(H56A,
 H56B,H56C), C63(H63A,H63B,H63C)
;
_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 0.37852(2) 0.29519(2) 0.45565(2) 0.02769(4) Uani 1 1 d . . . . .
Zn2 Zn 0.37889(2) 0.90415(2) 0.48247(2) 0.02919(4) Uani 1 1 d . . . . .
P1 P 0.42359(2) 0.07354(4) 0.43148(2) 0.03638(9) Uani 1 1 d . . . . .
P2 P 0.39028(2) 0.14275(4) 0.56873(2) 0.03499(8) Uani 1 1 d . . . . .
P3 P 0.36307(2) 0.59912(3) 0.46109(2) 0.03072(8) Uani 1 1 d . . . . .
P4 P 0.32993(2) 1.08580(4) 0.41312(2) 0.03826(9) Uani 1 1 d . . . . .
O1 O 0.40644(3) 0.19958(11) 0.42499(5) 0.0470(3) Uani 1 1 d . . . . .
O2 O 0.37976(2) 0.48801(9) 0.44220(4) 0.0350(2) Uani 1 1 d . . . . .
O3 O 0.34277(2) 0.22263(10) 0.42318(5) 0.0426(3) Uani 1 1 d . . . . .
O4 O 0.38647(3) 0.26287(12) 0.53216(5) 0.0501(3) Uani 1 1 d . . . . .
O5 O 0.37814(2) 0.71089(9) 0.49387(4) 0.0355(2) Uani 1 1 d . . . . .
O6 O 0.37892(3) 1.00967(11) 0.54722(5) 0.0457(3) Uani 1 1 d . . . . .
O7 O 0.34740(3) 0.96599(11) 0.43113(5) 0.0536(3) Uani 1 1 d . . . . .
O8 O 0.41189(3) 0.94950(12) 0.45308(6) 0.0540(3) Uani 1 1 d . . . . .
O9 O 0.43020(2) 0.04758(11) 0.37278(4) 0.0395(2) Uani 1 1 d . . . . .
O10 O 0.45232(3) 0.09548(11) 0.46969(5) 0.0449(3) Uani 1 1 d . . . . .
O11 O 0.42262(2) 0.13507(11) 0.59061(5) 0.0416(2) Uani 1 1 d . . . . .
O12 O 0.37577(2) 0.16963(11) 0.61918(4) 0.0413(2) Uani 1 1 d . . . . .
O13 O 0.34516(3) 0.67488(11) 0.41205(5) 0.0508(3) Uani 1 1 d . . . . .
O14 O 0.34285(2) 0.52206(10) 0.49343(5) 0.0435(3) Uani 1 1 d . . . . .
O15 O 0.30298(3) 1.07195(12) 0.43926(6) 0.0512(3) Uani 1 1 d . . . . .
O16 O 0.31704(3) 1.07087(13) 0.35094(5) 0.0518(3) Uani 1 1 d . . . . .
O17 O 0.49207(3) -0.38294(13) 0.31732(6) 0.0605(4) Uani 1 1 d . . . . .
O18 O 0.53322(3) 0.47742(17) 0.45182(7) 0.0726(4) Uani 1 1 d . . . . .
O19 O 0.46509(3) -0.29261(13) 0.72182(6) 0.0618(4) Uani 1 1 d . . . . .
O20 O 0.39906(4) 0.57703(16) 0.77131(6) 0.0718(5) Uani 1 1 d . . . . .
O21 O 0.26630(4) 0.53478(19) 0.23690(6) 0.0809(5) Uani 1 1 d . . . . .
O22 O 0.27108(4) 0.68326(18) 0.62849(7) 0.0767(5) Uani 1 1 d . . . . .
O23 O 0.21899(4) 1.45019(18) 0.42954(9) 0.0902(6) Uani 1 1 d . . . . .
C1 C 0.44663(3) -0.06264(15) 0.36122(6) 0.0363(3) Uani 1 1 d . . . . .
C2 C 0.47448(3) -0.04481(16) 0.36320(6) 0.0399(3) Uani 1 1 d . . . . .
H2 H 0.482871 0.039656 0.374618 0.048 Uiso 1 1 calc R U . . .
C3 C 0.49060(4) -0.15019(17) 0.34852(7) 0.0431(4) Uani 1 1 d . . . . .
H3 H 0.509992 -0.138033 0.349799 0.052 Uiso 1 1 calc R U . . .
C4 C 0.47820(4) -0.27278(16) 0.33204(7) 0.0435(4) Uani 1 1 d . . . . .
C5 C 0.44990(4) -0.28835(19) 0.32971(10) 0.0600(5) Uani 1 1 d . . . . .
H5 H 0.441319 -0.372123 0.317880 0.072 Uiso 1 1 calc R U . . .
C6 C 0.43397(4) -0.18381(19) 0.34433(9) 0.0547(5) Uani 1 1 d . . . . .
H6 H 0.414544 -0.195147 0.342796 0.066 Uiso 1 1 calc R U . . .
C7 C 0.52134(5) -0.3732(2) 0.32084(11) 0.0710(6) Uani 1 1 d . . . . .
H7A H 0.525722 -0.299121 0.297641 0.107 Uiso 1 1 calc R U . . .
H7B H 0.528559 -0.458774 0.308984 0.107 Uiso 1 1 calc R U . . .
H7C H 0.529938 -0.354845 0.358305 0.107 Uiso 1 1 calc R U . . .
C8 C 0.47203(3) 0.19660(16) 0.46472(6) 0.0385(3) Uani 1 1 d . . . . .
C9 C 0.46795(4) 0.29737(17) 0.42613(7) 0.0445(4) Uani 1 1 d . . . . .
H9 H 0.450909 0.303347 0.401532 0.053 Uiso 1 1 calc R U . . .
C10 C 0.48908(4) 0.38981(19) 0.42378(8) 0.0492(4) Uani 1 1 d . . . . .
H10 H 0.486425 0.459767 0.397388 0.059 Uiso 1 1 calc R U . . .
C11 C 0.51390(4) 0.3817(2) 0.45921(8) 0.0505(4) Uani 1 1 d . . . . .
C12 C 0.51787(4) 0.2808(2) 0.49773(9) 0.0599(5) Uani 1 1 d . . . . .
H12 H 0.534936 0.274666 0.522258 0.072 Uiso 1 1 calc R U . . .
C13 C 0.49666(4) 0.18796(19) 0.50040(8) 0.0540(4) Uani 1 1 d . . . . .
H13 H 0.499213 0.118408 0.526966 0.065 Uiso 1 1 calc R U . . .
C14 C 0.55979(5) 0.4706(3) 0.48467(13) 0.0921(9) Uani 1 1 d . . . . .
H14A H 0.571304 0.545707 0.475563 0.138 Uiso 1 1 calc R U . . .
H14B H 0.568634 0.384081 0.478434 0.138 Uiso 1 1 calc R U . . .
H14C H 0.557839 0.477211 0.522739 0.138 Uiso 1 1 calc R U . . .
C15 C 0.43363(3) 0.02782(16) 0.62523(6) 0.0379(3) Uani 1 1 d . . . . .
C16 C 0.43587(4) 0.04236(17) 0.68008(7) 0.0433(4) Uani 1 1 d . . . . .
H16 H 0.429884 0.123802 0.694761 0.052 Uiso 1 1 calc R U . . .
C17 C 0.44688(4) -0.06209(18) 0.71398(7) 0.0452(4) Uani 1 1 d . . . . .
H17 H 0.448728 -0.051922 0.752016 0.054 Uiso 1 1 calc R U . . .
C18 C 0.45519(4) -0.18106(17) 0.69242(7) 0.0442(4) Uani 1 1 d . . . . .
C19 C 0.45368(5) -0.19254(19) 0.63690(8) 0.0555(5) Uani 1 1 d . . . . .
H19 H 0.460034 -0.272943 0.622067 0.067 Uiso 1 1 calc R U . . .
C20 C 0.44299(4) -0.08770(19) 0.60315(7) 0.0512(4) Uani 1 1 d . . . . .
H20 H 0.442091 -0.095129 0.565210 0.061 Uiso 1 1 calc R U . . .
C21 C 0.46639(6) -0.2870(2) 0.77895(9) 0.0692(6) Uani 1 1 d . . . . .
H21A H 0.447773 -0.270019 0.787085 0.104 Uiso 1 1 calc R U . . .
H21B H 0.478891 -0.213490 0.793958 0.104 Uiso 1 1 calc R U . . .
H21C H 0.473397 -0.373520 0.795037 0.104 Uiso 1 1 calc R U . . .
C22 C 0.38190(3) 0.27671(15) 0.65608(6) 0.0356(3) Uani 1 1 d . . . . .
C23 C 0.40016(4) 0.38031(17) 0.65057(7) 0.0441(4) Uani 1 1 d . . . . .
H23 H 0.409090 0.383886 0.619858 0.053 Uiso 1 1 calc R U . . .
C24 C 0.40537(4) 0.47903(18) 0.69012(7) 0.0488(4) Uani 1 1 d . . . . .
H24 H 0.418151 0.549892 0.686720 0.059 Uiso 1 1 calc R U . . .
C25 C 0.39215(4) 0.47559(18) 0.73467(7) 0.0476(4) Uani 1 1 d . . . . .
C26 C 0.37372(5) 0.3720(2) 0.73937(8) 0.0582(5) Uani 1 1 d . . . . .
H26 H 0.364476 0.368907 0.769677 0.070 Uiso 1 1 calc R U . . .
C27 C 0.36866(4) 0.27256(19) 0.69993(7) 0.0496(4) Uani 1 1 d . . . . .
H27 H 0.355978 0.201257 0.703291 0.060 Uiso 1 1 calc R U . . .
C28 C 0.38561(7) 0.5784(3) 0.81708(10) 0.0910(9) Uani 1 1 d . . . . .
H28A H 0.365439 0.580919 0.805158 0.136 Uiso 1 1 calc R U . . .
H28B H 0.391470 0.658842 0.839041 0.136 Uiso 1 1 calc R U . . .
H28C H 0.390636 0.496459 0.838635 0.136 Uiso 1 1 calc R U . . .
C29 C 0.32609(3) 0.62586(15) 0.36862(6) 0.0386(3) Uani 1 1 d . . . . .
C30 C 0.32133(4) 0.71008(17) 0.32391(7) 0.0460(4) Uani 1 1 d . . . . .
H30 H 0.331584 0.791847 0.323328 0.055 Uiso 1 1 calc R U . . .
C31 C 0.30160(4) 0.6742(2) 0.28029(8) 0.0535(4) Uani 1 1 d . . . . .
H31 H 0.298485 0.730583 0.249188 0.064 Uiso 1 1 calc R U . . .
C32 C 0.28630(4) 0.5567(2) 0.28144(7) 0.0514(4) Uani 1 1 d . . . . .
C33 C 0.29145(4) 0.47192(19) 0.32597(8) 0.0521(4) Uani 1 1 d . . . . .
H33 H 0.281269 0.389941 0.326554 0.062 Uiso 1 1 calc R U . . .
C34 C 0.31163(4) 0.50730(17) 0.36989(7) 0.0477(4) Uani 1 1 d . . . . .
H34 H 0.315327 0.449504 0.400532 0.057 Uiso 1 1 calc R U . . .
C35 C 0.24739(6) 0.4275(3) 0.23941(11) 0.0821(7) Uani 1 1 d . . . . .
H35A H 0.232863 0.429771 0.207274 0.123 Uiso 1 1 calc R U . . .
H35B H 0.238921 0.437647 0.271820 0.123 Uiso 1 1 calc R U . . .
H35C H 0.257274 0.340664 0.240864 0.123 Uiso 1 1 calc R U . . .
C36 C 0.32576(3) 0.57617(15) 0.52759(7) 0.0405(3) Uani 1 1 d . . . . .
C37 C 0.32533(4) 0.50790(19) 0.57535(8) 0.0510(4) Uani 1 1 d . . . . .
H37 H 0.337639 0.434075 0.585438 0.061 Uiso 1 1 calc R U . . .
C38 C 0.30697(4) 0.5473(2) 0.60835(8) 0.0557(5) Uani 1 1 d . . . . .
H38 H 0.306661 0.501212 0.641436 0.067 Uiso 1 1 calc R U . . .
C39 C 0.28904(4) 0.6538(2) 0.59319(8) 0.0536(4) Uani 1 1 d . . . . .
C40 C 0.29002(5) 0.7243(2) 0.54660(9) 0.0605(5) Uani 1 1 d . . . . .
H40 H 0.277994 0.799426 0.537017 0.073 Uiso 1 1 calc R U . . .
C41 C 0.30883(4) 0.68518(19) 0.51305(8) 0.0526(4) Uani 1 1 d . . . . .
H41 H 0.309775 0.733699 0.480751 0.063 Uiso 1 1 calc R U . . .
C42 C 0.24814(7) 0.7668(4) 0.60955(14) 0.1141(13) Uani 1 1 d . . . . .
H42A H 0.237575 0.728152 0.576349 0.171 Uiso 1 1 calc R U . . .
H42B H 0.254671 0.857774 0.602054 0.171 Uiso 1 1 calc R U . . .
H42C H 0.236179 0.772862 0.637039 0.171 Uiso 1 1 calc R U . . .
C43 C 0.28204(4) 1.17257(17) 0.43307(7) 0.0441(4) Uani 1 1 d . . . . .
C44 C 0.25834(4) 1.1528(2) 0.39640(9) 0.0568(5) Uani 1 1 d . . . . .
H44 H 0.256629 1.075907 0.373263 0.068 Uiso 1 1 calc R U . . .
C45 C 0.23674(4) 1.2457(2) 0.39308(10) 0.0631(5) Uani 1 1 d . . . . .
H45 H 0.220266 1.233491 0.367354 0.076 Uiso 1 1 calc R U . . .
C46 C 0.23940(4) 1.3561(2) 0.42747(10) 0.0592(5) Uani 1 1 d . . . . .
C47 C 0.26373(4) 1.3762(2) 0.46359(9) 0.0570(5) Uani 1 1 d . . . . .
H47 H 0.265670 1.453645 0.486423 0.068 Uiso 1 1 calc R U . . .
C48 C 0.28522(4) 1.28431(18) 0.46666(8) 0.0498(4) Uani 1 1 d . . . . .
H48 H 0.301968 1.297720 0.491529 0.060 Uiso 1 1 calc R U . . .
C49 C 0.19193(6) 1.4235(4) 0.39952(19) 0.1256(14) Uani 1 1 d . . . . .
H49A H 0.192763 1.422845 0.360835 0.188 Uiso 1 1 calc R U . . .
H49B H 0.179043 1.494289 0.407059 0.188 Uiso 1 1 calc R U . . .
H49C H 0.185453 1.334918 0.410078 0.188 Uiso 1 1 calc R U . . .
O25 O 0.37825(5) 1.1454(3) 0.18360(10) 0.0861(9) Uani 0.748(4) 1 d . . P A 1
C50 C 0.33375(13) 1.0935(8) 0.3088(3) 0.0431(13) Uani 0.748(4) 1 d . . P A 1
C51 C 0.32126(8) 1.1625(3) 0.26266(13) 0.0582(8) Uani 0.748(4) 1 d . . P A 1
H51 H 0.302986 1.197446 0.260600 0.070 Uiso 0.748(4) 1 calc R U P A 1
C52 C 0.33539(11) 1.1808(7) 0.2194(3) 0.0603(12) Uani 0.748(4) 1 d . . P A 1
H52 H 0.326685 1.226391 0.187692 0.072 Uiso 0.748(4) 1 calc R U P A 1
C53 C 0.36218(8) 1.1320(4) 0.22320(14) 0.0606(8) Uani 0.748(4) 1 d . . P A 1
C54 C 0.37424(8) 1.0641(4) 0.26949(13) 0.0646(8) Uani 0.748(4) 1 d . . P A 1
H54 H 0.392578 1.029687 0.271867 0.078 Uiso 0.748(4) 1 calc R U P A 1
C55 C 0.36036(10) 1.0449(5) 0.31229(19) 0.0528(9) Uani 0.748(4) 1 d . . P A 1
H55 H 0.369102 0.998712 0.343836 0.063 Uiso 0.748(4) 1 calc R U P A 1
C56 C 0.36909(18) 1.2128(8) 0.1433(3) 0.114(3) Uani 0.748(4) 1 d . . P A 1
H56A H 0.383321 1.220593 0.120292 0.171 Uiso 0.748(4) 1 calc R U P A 1
H56B H 0.364038 1.303544 0.154290 0.171 Uiso 0.748(4) 1 calc R U P A 1
H56C H 0.352614 1.167927 0.123111 0.171 Uiso 0.748(4) 1 calc R U P A 1
O24 O 0.34945(18) 1.2100(11) 0.1686(3) 0.109(4) Uani 0.252(4) 1 d . . P A 2
C57 C 0.3254(4) 1.101(3) 0.3083(12) 0.049(4) Uani 0.252(4) 1 d . . P A 2
C58 C 0.3067(3) 1.1530(13) 0.2699(4) 0.072(3) Uani 0.252(4) 1 d . . P A 2
H58 H 0.287942 1.166543 0.273993 0.087 Uiso 0.252(4) 1 calc R U P A 2
C59 C 0.3165(3) 1.1873(15) 0.2226(4) 0.095(5) Uani 0.252(4) 1 d . . P A 2
H59 H 0.304086 1.226502 0.193398 0.114 Uiso 0.252(4) 1 calc R U P A 2
C60 C 0.3444(3) 1.165(3) 0.2174(9) 0.066(4) Uani 0.252(4) 1 d . . P A 2
C61 C 0.36163(19) 1.1084(10) 0.2570(4) 0.057(2) Uani 0.252(4) 1 d . . P A 2
H61 H 0.380464 1.092963 0.253673 0.069 Uiso 0.252(4) 1 calc R U P A 2
C62 C 0.3517(3) 1.0703(16) 0.3051(6) 0.058(3) Uani 0.252(4) 1 d . . P A 2
H62 H 0.363339 1.025101 0.333801 0.069 Uiso 0.252(4) 1 calc R U P A 2
C63 C 0.3702(3) 1.2301(17) 0.1353(5) 0.051(3) Uani 0.252(4) 1 d . . P A 2
H63A H 0.373187 1.327584 0.130960 0.077 Uiso 0.252(4) 1 calc R U P A 2
H63B H 0.363954 1.189012 0.099762 0.077 Uiso 0.252(4) 1 calc R U P A 2
H63C H 0.387634 1.187523 0.152333 0.077 Uiso 0.252(4) 1 calc R U 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
Zn1 O1 1.9241(11) . ?
Zn1 O2 1.9323(9) . ?
Zn1 O3 1.9339(11) . ?
Zn1 O4 1.9219(11) . ?
Zn2 O5 1.9267(9) . ?
Zn2 O6 1.9309(11) . ?
Zn2 O7 1.9294(12) . ?
Zn2 O8 1.9370(12) . ?
P1 O1 1.4913(11) . ?
P1 O8 1.4904(12) 1_545 ?
P1 O9 1.5842(11) . ?
P1 O10 1.5740(13) . ?
P2 O4 1.4904(12) . ?
P2 O6 1.4888(12) 1_545 ?
P2 O11 1.5832(13) . ?
P2 O12 1.5775(11) . ?
P3 O2 1.4902(10) . ?
P3 O5 1.4919(10) . ?
P3 O13 1.5725(12) . ?
P3 O14 1.5775(11) . ?
P4 O3 1.4899(11) 1_565 ?
P4 O7 1.4813(12) . ?
P4 O15 1.5746(14) . ?
P4 O16 1.5888(13) . ?
O9 C1 1.4098(17) . ?
O10 C8 1.406(2) . ?
O11 C15 1.4153(19) . ?
O12 C22 1.4026(17) . ?
O13 C29 1.3945(19) . ?
O14 C36 1.4012(19) . ?
O15 C43 1.414(2) . ?
O16 C50 1.461(7) . ?
O16 C57 1.25(3) . ?
O17 C4 1.3638(19) . ?
O17 C7 1.421(3) . ?
O18 C11 1.370(2) . ?
O18 C14 1.416(3) . ?
O19 C18 1.366(2) . ?
O19 C21 1.428(3) . ?
O20 C25 1.362(2) . ?
O20 C28 1.419(3) . ?
O21 C32 1.371(2) . ?
O21 C35 1.412(3) . ?
O22 C39 1.381(2) . ?
O22 C42 1.407(3) . ?
O23 C46 1.369(3) . ?
O23 C49 1.430(4) . ?
C1 C2 1.364(2) . ?
C1 C6 1.378(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.378(2) . ?
C8 C13 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.372(2) . ?
C15 C20 1.378(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 C19 1.389(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.378(2) . ?
C22 C27 1.371(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(2) . ?
C25 C26 1.379(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.384(2) . ?
C29 C34 1.368(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.379(3) . ?
C36 C41 1.367(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(3) . ?
C39 C40 1.369(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.365(3) . ?
C43 C48 1.380(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(3) . ?
C46 C47 1.381(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(3) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O25 C53 1.375(4) . ?
O25 C56 1.230(8) . ?
C50 C51 1.391(8) . ?
C50 C55 1.374(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(5) . ?
C53 C54 1.384(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(6) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O24 C60 1.37(2) . ?
O24 C63 1.435(18) . ?
C57 C58 1.32(3) . ?
C57 C62 1.332(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.409(15) . ?
C60 C61 1.31(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.43(2) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
O1 Zn1 O2 111.44(5) . . ?
O1 Zn1 O3 107.52(5) . . ?
O2 Zn1 O3 110.04(5) . . ?
O4 Zn1 O1 106.49(6) . . ?
O4 Zn1 O2 109.33(5) . . ?
O4 Zn1 O3 111.98(6) . . ?
O5 Zn2 O6 113.83(5) . . ?
O5 Zn2 O7 112.23(5) . . ?
O5 Zn2 O8 108.83(5) . . ?
O6 Zn2 O8 108.44(6) . . ?
O7 Zn2 O6 106.22(5) . . ?
O7 Zn2 O8 107.01(6) . . ?
O1 P1 O9 103.46(7) . . ?
O1 P1 O10 112.21(7) . . ?
O8 P1 O1 118.63(7) 1_545 . ?
O8 P1 O9 111.04(7) 1_545 . ?
O8 P1 O10 104.36(8) 1_545 . ?
O10 P1 O9 106.72(6) . . ?
O4 P2 O11 105.31(7) . . ?
O4 P2 O12 109.67(7) . . ?
O6 P2 O4 118.42(7) 1_545 . ?
O6 P2 O11 111.82(7) 1_545 . ?
O6 P2 O12 104.42(7) 1_545 . ?
O12 P2 O11 106.72(6) . . ?
O2 P3 O5 118.23(6) . . ?
O2 P3 O13 111.13(7) . . ?
O2 P3 O14 103.63(6) . . ?
O5 P3 O13 103.78(6) . . ?
O5 P3 O14 111.35(6) . . ?
O13 P3 O14 108.58(7) . . ?
O3 P4 O15 111.42(7) 1_565 . ?
O3 P4 O16 109.58(7) 1_565 . ?
O7 P4 O3 117.75(7) . 1_565 ?
O7 P4 O15 106.41(8) . . ?
O7 P4 O16 109.73(7) . . ?
O15 P4 O16 100.56(8) . . ?
P1 O1 Zn1 141.94(8) . . ?
P3 O2 Zn1 129.14(6) . . ?
P4 O3 Zn1 136.84(7) 1_545 . ?
P2 O4 Zn1 136.98(7) . . ?
P3 O5 Zn2 131.86(7) . . ?
P2 O6 Zn2 136.62(8) 1_565 . ?
P4 O7 Zn2 143.86(8) . . ?
P1 O8 Zn2 136.41(8) 1_565 . ?
C1 O9 P1 122.03(10) . . ?
C8 O10 P1 126.57(10) . . ?
C15 O11 P2 120.06(10) . . ?
C22 O12 P2 125.68(10) . . ?
C29 O13 P3 131.05(10) . . ?
C36 O14 P3 128.61(10) . . ?
C43 O15 P4 122.30(11) . . ?
C50 O16 P4 121.5(3) . . ?
C57 O16 P4 133.7(11) . . ?
C4 O17 C7 118.09(15) . . ?
C11 O18 C14 118.2(2) . . ?
C18 O19 C21 117.62(15) . . ?
C25 O20 C28 117.36(18) . . ?
C32 O21 C35 117.49(18) . . ?
C39 O22 C42 117.55(19) . . ?
C46 O23 C49 117.9(2) . . ?
C2 C1 O9 119.51(14) . . ?
C2 C1 C6 121.00(15) . . ?
C6 C1 O9 119.33(15) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.04(15) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.52(16) . . ?
C4 C3 H3 120.2 . . ?
O17 C4 C3 124.32(16) . . ?
O17 C4 C5 116.11(15) . . ?
C5 C4 C3 119.57(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.79(17) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.07(17) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O17 C7 H7A 109.5 . . ?
O17 C7 H7B 109.5 . . ?
O17 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 O10 123.65(15) . . ?
C13 C8 O10 115.75(15) . . ?
C13 C8 C9 120.58(17) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.97(16) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.90(18) . . ?
C11 C10 H10 119.5 . . ?
O18 C11 C10 115.01(19) . . ?
O18 C11 C12 125.07(18) . . ?
C12 C11 C10 119.91(18) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.40(18) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 120.23(18) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O18 C14 H14A 109.5 . . ?
O18 C14 H14B 109.5 . . ?
O18 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O11 119.77(14) . . ?
C16 C15 C20 121.07(15) . . ?
C20 C15 O11 119.10(14) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.77(15) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.90(15) . . ?
C18 C17 H17 120.1 . . ?
O19 C18 C17 124.83(16) . . ?
O19 C18 C19 115.53(15) . . ?
C17 C18 C19 119.64(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.36(16) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.14(16) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
O19 C21 H21A 109.5 . . ?
O19 C21 H21B 109.5 . . ?
O19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O12 124.01(13) . . ?
C27 C22 O12 115.62(14) . . ?
C27 C22 C23 120.37(15) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.44(15) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.64(16) . . ?
C25 C24 H24 119.7 . . ?
O20 C25 C24 115.63(17) . . ?
O20 C25 C26 125.09(16) . . ?
C26 C25 C24 119.28(16) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.05(16) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.22(17) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O20 C28 H28A 109.5 . . ?
O20 C28 H28B 109.5 . . ?
O20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 O13 115.13(14) . . ?
C34 C29 O13 123.77(15) . . ?
C34 C29 C30 121.00(16) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.33(16) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.45(17) . . ?
C32 C31 H31 119.8 . . ?
O21 C32 C31 115.31(18) . . ?
O21 C32 C33 124.80(18) . . ?
C31 C32 C33 119.88(17) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.73(17) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 119.57(16) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
O21 C35 H35A 109.5 . . ?
O21 C35 H35B 109.5 . . ?
O21 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 O14 116.55(15) . . ?
C41 C36 O14 122.14(16) . . ?
C41 C36 C37 121.15(16) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.66(17) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.78(19) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 O22 115.21(18) . . ?
C40 C39 O22 124.17(19) . . ?
C40 C39 C38 120.61(18) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.79(18) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 118.93(18) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
O22 C42 H42A 109.5 . . ?
O22 C42 H42B 109.5 . . ?
O22 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 O15 119.24(16) . . ?
C44 C43 C48 121.37(18) . . ?
C48 C43 O15 119.25(16) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.64(19) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(2) . . ?
C46 C45 H45 120.2 . . ?
O23 C46 C45 124.5(2) . . ?
O23 C46 C47 115.4(2) . . ?
C47 C46 C45 120.14(19) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.30(19) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 120.5 . . ?
C47 C48 C43 119.00(18) . . ?
C47 C48 H48 120.5 . . ?
O23 C49 H49A 109.5 . . ?
O23 C49 H49B 109.5 . . ?
O23 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 O25 C53 118.4(4) . . ?
C51 C50 O16 117.3(4) . . ?
C55 C50 O16 122.7(6) . . ?
C55 C50 C51 119.9(5) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(4) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
O25 C53 C52 124.6(4) . . ?
O25 C53 C54 116.2(3) . . ?
C52 C53 C54 119.2(4) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.8(3) . . ?
C55 C54 H54 119.1 . . ?
C50 C55 C54 119.2(4) . . ?
C50 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
O25 C56 H56A 109.5 . . ?
O25 C56 H56B 109.5 . . ?
O25 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 O24 C63 145.4(9) . . ?
O16 C57 C58 115.7(15) . . ?
O16 C57 C62 117(2) . . ?
C58 C57 C62 127(3) . . ?
C57 C58 H58 122.5 . . ?
C57 C58 C59 115.1(15) . . ?
C59 C58 H58 122.5 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.2(14) . . ?
C60 C59 H59 119.4 . . ?
O24 C60 C59 111.1(14) . . ?
C61 C60 O24 128.8(13) . . ?
C61 C60 C59 120.1(18) . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 119.1(12) . . ?
C62 C61 H61 120.5 . . ?
C57 C62 C61 117.6(17) . . ?
C57 C62 H62 121.2 . . ?
C61 C62 H62 121.2 . . ?
O24 C63 H63A 109.5 . . ?
O24 C63 H63B 109.5 . . ?
O24 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
P1 O9 C1 C2 -93.50(16) . . . . ?
P1 O9 C1 C6 91.14(18) . . . . ?
P1 O10 C8 C9 3.7(2) . . . . ?
P1 O10 C8 C13 -174.61(13) . . . . ?
P2 O11 C15 C16 -89.89(17) . . . . ?
P2 O11 C15 C20 92.72(17) . . . . ?
P2 O12 C22 C23 5.5(2) . . . . ?
P2 O12 C22 C27 -173.70(13) . . . . ?
P3 O13 C29 C30 -158.56(14) . . . . ?
P3 O13 C29 C34 25.0(3) . . . . ?
P3 O14 C36 C37 -136.66(15) . . . . ?
P3 O14 C36 C41 47.9(2) . . . . ?
P4 O15 C43 C44 101.16(18) . . . . ?
P4 O15 C43 C48 -83.0(2) . . . . ?
P4 O16 C50 C51 -139.7(5) . . . . ?
P4 O16 C50 C55 43.0(8) . . . . ?
P4 O16 C57 C58 -139.4(14) . . . . ?
P4 O16 C57 C62 44(3) . . . . ?
O1 P1 O9 C1 178.98(12) . . . . ?
O1 P1 O10 C8 -53.27(14) . . . . ?
O2 P3 O5 Zn2 120.96(9) . . . . ?
O2 P3 O13 C29 54.17(18) . . . . ?
O2 P3 O14 C36 168.19(14) . . . . ?
O3 P4 O7 Zn2 26.3(2) 1_565 . . . ?
O3 P4 O15 C43 47.14(16) 1_565 . . . ?
O3 P4 O16 C50 55.0(4) 1_565 . . . ?
O3 P4 O16 C57 44.1(15) 1_565 . . . ?
O4 P2 O11 C15 -177.48(11) . . . . ?
O4 P2 O12 C22 -58.84(14) . . . . ?
O5 P3 O2 Zn1 121.57(8) . . . . ?
O5 P3 O13 C29 -177.73(15) . . . . ?
O5 P3 O14 C36 40.06(16) . . . . ?
O6 P2 O4 Zn1 -19.90(17) 1_545 . . . ?
O6 P2 O11 C15 -47.61(13) 1_545 . . . ?
O6 P2 O12 C22 173.30(12) 1_545 . . . ?
O7 P4 O15 C43 176.69(13) . . . . ?
O7 P4 O16 C50 -75.8(4) . . . . ?
O7 P4 O16 C57 -86.6(15) . . . . ?
O8 P1 O1 Zn1 30.88(18) 1_545 . . . ?
O8 P1 O9 C1 -52.71(14) 1_545 . . . ?
O8 P1 O10 C8 177.02(12) 1_545 . . . ?
O9 P1 O1 Zn1 154.33(13) . . . . ?
O9 P1 O10 C8 59.38(14) . . . . ?
O9 C1 C2 C3 -175.86(14) . . . . ?
O9 C1 C6 C5 175.80(18) . . . . ?
O10 P1 O1 Zn1 -91.01(14) . . . . ?
O10 P1 O9 C1 60.44(13) . . . . ?
O10 C8 C9 C10 -178.14(15) . . . . ?
O10 C8 C13 C12 178.02(16) . . . . ?
O11 P2 O4 Zn1 105.99(13) . . . . ?
O11 P2 O12 C22 54.75(14) . . . . ?
O11 C15 C16 C17 -179.40(16) . . . . ?
O11 C15 C20 C19 -179.85(18) . . . . ?
O12 P2 O4 Zn1 -139.51(12) . . . . ?
O12 P2 O11 C15 65.99(12) . . . . ?
O12 C22 C23 C24 -178.10(16) . . . . ?
O12 C22 C27 C26 178.66(18) . . . . ?
O13 P3 O2 Zn1 -118.60(9) . . . . ?
O13 P3 O5 Zn2 -2.61(11) . . . . ?
O13 P3 O14 C36 -73.60(15) . . . . ?
O13 C29 C30 C31 -176.10(17) . . . . ?
O13 C29 C34 C33 175.07(17) . . . . ?
O14 P3 O2 Zn1 -2.16(11) . . . . ?
O14 P3 O5 Zn2 -119.24(9) . . . . ?
O14 P3 O13 C29 -59.18(17) . . . . ?
O14 C36 C37 C38 -173.56(17) . . . . ?
O14 C36 C41 C40 172.86(18) . . . . ?
O15 P4 O7 Zn2 -99.49(17) . . . . ?
O15 P4 O16 C50 172.4(4) . . . . ?
O15 P4 O16 C57 161.5(15) . . . . ?
O15 C43 C44 C45 174.85(18) . . . . ?
O15 C43 C48 C47 -174.50(17) . . . . ?
O16 P4 O7 Zn2 152.54(15) . . . . ?
O16 P4 O15 C43 -68.92(15) . . . . ?
O16 C50 C51 C52 -176.2(5) . . . . ?
O16 C50 C55 C54 176.4(6) . . . . ?
O16 C57 C58 C59 179.3(17) . . . . ?
O16 C57 C62 C61 -178.0(17) . . . . ?
O17 C4 C5 C6 179.2(2) . . . . ?
O18 C11 C12 C13 -178.84(18) . . . . ?
O19 C18 C19 C20 177.55(19) . . . . ?
O20 C25 C26 C27 -178.8(2) . . . . ?
O21 C32 C33 C34 -177.5(2) . . . . ?
O22 C39 C40 C41 -179.2(2) . . . . ?
O23 C46 C47 C48 177.1(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 O17 -179.32(17) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 O17 C4 C3 2.3(3) . . . . ?
C7 O17 C4 C5 -177.9(2) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C8 C13 C12 -0.4(3) . . . . ?
C9 C10 C11 O18 178.70(17) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C14 O18 C11 C10 -176.40(19) . . . . ?
C14 O18 C11 C12 2.5(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C15 C20 C19 2.8(3) . . . . ?
C16 C17 C18 O19 -176.81(18) . . . . ?
C16 C17 C18 C19 3.1(3) . . . . ?
C17 C18 C19 C20 -2.4(3) . . . . ?
C18 C19 C20 C15 -0.5(3) . . . . ?
C20 C15 C16 C17 -2.1(3) . . . . ?
C21 O19 C18 C17 1.4(3) . . . . ?
C21 O19 C18 C19 -178.5(2) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C24 C25 O20 179.36(19) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C27 C22 C23 C24 1.0(3) . . . . ?
C28 O20 C25 C24 179.0(2) . . . . ?
C28 O20 C25 C26 -2.0(3) . . . . ?
C29 C30 C31 C32 1.2(3) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C30 C31 C32 O21 176.84(19) . . . . ?
C30 C31 C32 C33 -2.2(3) . . . . ?
C31 C32 C33 C34 1.5(3) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C34 C29 C30 C31 0.5(3) . . . . ?
C35 O21 C32 C31 -170.8(2) . . . . ?
C35 O21 C32 C33 8.2(3) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C36 C41 C40 -2.4(3) . . . . ?
C37 C38 C39 O22 178.63(19) . . . . ?
C37 C38 C39 C40 -2.5(3) . . . . ?
C38 C39 C40 C41 2.0(3) . . . . ?
C39 C40 C41 C36 0.4(3) . . . . ?
C41 C36 C37 C38 2.0(3) . . . . ?
C42 O22 C39 C38 -164.8(3) . . . . ?
C42 O22 C39 C40 16.3(4) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C44 C43 C48 C47 1.2(3) . . . . ?
C44 C45 C46 O23 -176.7(2) . . . . ?
C44 C45 C46 C47 2.2(3) . . . . ?
C45 C46 C47 C48 -1.9(3) . . . . ?
C46 C47 C48 C43 0.2(3) . . . . ?
C48 C43 C44 C45 -0.9(3) . . . . ?
C49 O23 C46 C45 8.8(4) . . . . ?
C49 O23 C46 C47 -170.2(3) . . . . ?
O25 C53 C54 C55 179.5(4) . . . . ?
C50 C51 C52 C53 -1.3(9) . . . . ?
C51 C50 C55 C54 -0.8(9) . . . . ?
C51 C52 C53 O25 -179.2(4) . . . . ?
C51 C52 C53 C54 1.0(8) . . . . ?
C52 C53 C54 C55 -0.7(7) . . . . ?
C53 C54 C55 C50 0.6(7) . . . . ?
C55 C50 C51 C52 1.1(10) . . . . ?
C56 O25 C53 C52 4.9(8) . . . . ?
C56 O25 C53 C54 -175.2(5) . . . . ?
O24 C60 C61 C62 179(2) . . . . ?
C57 C58 C59 C60 1(3) . . . . ?
C58 C57 C62 C61 6(3) . . . . ?
C58 C59 C60 O24 -178.1(15) . . . . ?
C58 C59 C60 C61 1(3) . . . . ?
C59 C60 C61 C62 0(3) . . . . ?
C60 C61 C62 C57 -3(3) . . . . ?
C62 C57 C58 C59 -4(3) . . . . ?
C63 O24 C60 C59 175.9(19) . . . . ?
C63 O24 C60 C61 -3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.095
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_ZnDNP_pg33_0-5maskssmart
_database_code_depnum_ccdc_archive 'CCDC 2068271'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N4 O16 P2 Zn'
_chemical_formula_sum            'C24 H16 N4 O16 P2 Zn'
_chemical_formula_weight         743.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn P2 O16 N4 C24 H16'
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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   7.54290(10)
_cell_length_b                   12.0207(2)
_cell_length_c                   30.3806(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2754.64(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25464
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      37.3640
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0895
0 0 1 0.0561
0 0 -1 0.0561
1 0 0 0.4854
0 1 0 0.0345
-1 0 0 0.5074

_exptl_crystal_size_max          0.993
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0004 -1.0006 0.0012 -0.0039 -0.0076 -0.0584
0.0010 0.0003 0.9988 -0.0193 0.0131 -0.0004
-0.0010 -0.0003 -0.9988 0.0193 -0.0131 0.0004
0.9992 -0.0006 0.0089 -0.0529 -0.0765 0.0135
0.0004 1.0006 -0.0012 0.0039 0.0076 0.0584
-0.9992 0.0006 -0.0089 0.0529 0.0765 -0.0135

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50852
_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         26.018
_diffrn_reflns_theta_min         3.188
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  -2.00   1.00   36.00    --  -31.39 -57.00 -60.00  103
  2  ω   -102.00   2.00   1.00   36.00    --  -31.39 -77.00-120.00  104
  3  ω   -108.00  10.00   1.00   36.00    --  -31.39 -19.00  60.00  118
  4  ω    -60.00  42.00   1.00   36.00    --  -31.39  57.00-180.00  102
  5  ω    -50.00  45.00   1.00   36.00    --  -31.39  38.00  90.00   95
  6  ω   -110.00   2.00   1.00   36.00    --  -31.39 -77.00  60.00  112
  7  ω     -4.00  74.00   1.00   36.00    --   32.02 -99.00   0.00   78
  8  ω     38.00  96.00   1.00   36.00    --   32.02-137.00-177.00   58
  9  ω     56.00 122.00   1.00   36.00    --   32.02 179.00   0.00   66
 10  ω     -2.00 110.00   1.00   36.00    --   32.02  77.00-180.00  112
 11  ω    -50.00  45.00   1.00   36.00    --  -31.39  38.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0527565000
_diffrn_orient_matrix_UB_12      0.0038586000
_diffrn_orient_matrix_UB_13      -0.0192543000
_diffrn_orient_matrix_UB_21      -0.0766630000
_diffrn_orient_matrix_UB_22      0.0076565000
_diffrn_orient_matrix_UB_23      0.0132011000
_diffrn_orient_matrix_UB_31      0.0135423000
_diffrn_orient_matrix_UB_32      0.0583700000
_diffrn_orient_matrix_UB_33      -0.0004616000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5297
_reflns_number_total             5436
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.032
_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)+(0.1848P)²+10.2526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2320
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(N4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12982(16) 0.66152(7) 0.50035(5) 0.0141(3) Uani 1 1 d . . . . .
P1 P 0.4584(3) 0.6352(2) 0.44259(8) 0.0144(6) Uani 1 1 d . . . . .
P2 P -0.1962(4) 0.6392(2) 0.55906(8) 0.0149(6) Uani 1 1 d . . . . .
O1 O -0.0755(10) 0.5894(6) 0.5258(2) 0.0187(15) Uani 1 1 d . . . . .
O2 O -0.2831(10) 0.7467(6) 0.5489(3) 0.0198(17) Uani 1 1 d . . . . .
O3 O -0.0857(10) 0.6471(6) 0.6034(3) 0.0172(15) Uani 1 1 d . . . . .
O4 O -0.3550(9) 0.5545(7) 0.5699(3) 0.0181(16) Uani 1 1 d . . . . .
O5 O 0.3325(9) 0.5860(6) 0.4756(2) 0.0165(14) Uani 1 1 d . . . . .
O6 O 0.5501(10) 0.7428(6) 0.4520(3) 0.0181(16) Uani 1 1 d . . . . .
O7 O 0.3490(11) 0.6422(7) 0.3978(3) 0.0216(17) Uani 1 1 d . . . . .
O8 O 0.6150(9) 0.5495(7) 0.4324(3) 0.0189(16) Uani 1 1 d . . . . .
O9 O -0.3045(16) 0.9135(9) 0.7719(3) 0.045(2) Uani 1 1 d . . . . .
O10 O -0.4053(14) 0.7482(10) 0.7893(4) 0.040(3) Uani 1 1 d . . . . .
O11 O -0.2580(13) 0.0370(7) 0.5696(4) 0.039(2) Uani 1 1 d . U . . .
O12 O -0.3680(14) 0.0618(10) 0.6353(5) 0.044(3) Uani 1 1 d . . . . .
O13 O 0.6397(15) 0.8952(10) 0.2331(4) 0.047(3) Uani 1 1 d . . . . .
O14 O 0.6628(15) 0.7258(11) 0.2110(4) 0.043(2) Uani 1 1 d . . . . .
O15 O 0.6256(13) 0.0578(10) 0.3659(4) 0.040(3) Uani 1 1 d . . . . .
O16 O 0.5141(12) 0.0315(7) 0.4312(4) 0.038(2) Uani 1 1 d . . . . .
N1 N -0.3310(15) 0.8136(11) 0.7641(4) 0.031(2) Uani 1 1 d . . . . .
N2 N -0.3149(15) 0.0958(9) 0.5991(4) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.6225(13) 0.7947(12) 0.2382(4) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.5725(14) 0.0912(8) 0.4017(4) 0.028(2) Uani 1 1 d . U . . .
C1 C -0.1539(13) 0.6909(10) 0.6427(4) 0.016(2) Uani 1 1 d . . . . .
C2 C -0.1842(15) 0.6154(9) 0.6772(4) 0.022(2) Uani 1 1 d . . . . .
H2 H -0.164774 0.538038 0.673107 0.026 Uiso 1 1 calc R U . . .
C3 C -0.2425(16) 0.6560(9) 0.7169(4) 0.024(2) Uani 1 1 d . . . . .
H3 H -0.265270 0.606821 0.740755 0.029 Uiso 1 1 calc R U . . .
C4 C -0.2680(15) 0.7705(10) 0.7218(4) 0.023(2) Uani 1 1 d . . . . .
C5 C -0.2364(15) 0.8453(9) 0.6874(4) 0.021(2) Uani 1 1 d . . . . .
H5 H -0.255360 0.922811 0.691283 0.025 Uiso 1 1 calc R U . . .
C6 C -0.1761(15) 0.8035(10) 0.6470(4) 0.020(2) Uani 1 1 d . . . . .
H6 H -0.151299 0.852140 0.623127 0.024 Uiso 1 1 calc R U . . .
C7 C -0.3327(14) 0.4407(9) 0.5778(4) 0.017(2) Uani 1 1 d . . . . .
C8 C -0.3995(14) 0.3992(10) 0.6165(4) 0.019(2) Uani 1 1 d . . . . .
H8 H -0.449458 0.447760 0.637799 0.023 Uiso 1 1 calc R U . . .
C9 C -0.3931(15) 0.2838(13) 0.6241(5) 0.025(3) Uani 1 1 d . . . . .
H9 H -0.437803 0.252638 0.650560 0.030 Uiso 1 1 calc R U . . .
C10 C -0.3202(15) 0.2175(9) 0.5920(4) 0.023(2) Uani 1 1 d . . . . .
C11 C -0.2496(17) 0.2598(10) 0.5533(5) 0.027(3) Uani 1 1 d . . . . .
H11 H -0.197617 0.211761 0.532127 0.032 Uiso 1 1 calc R U . . .
C12 C -0.2564(16) 0.3714(9) 0.5463(4) 0.021(2) Uani 1 1 d . . . . .
H12 H -0.209113 0.402114 0.520032 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4200(15) 0.6825(9) 0.3588(4) 0.016(2) Uani 1 1 d . . . . .
C14 C 0.4535(15) 0.6052(10) 0.3255(4) 0.022(2) Uani 1 1 d . . . . .
H14 H 0.430732 0.528292 0.330074 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5211(17) 0.6430(10) 0.2855(4) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.549168 0.592846 0.262357 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5456(15) 0.7559(10) 0.2808(4) 0.023(2) Uani 1 1 d . . . . .
C17 C 0.5103(17) 0.8343(9) 0.3130(4) 0.024(2) Uani 1 1 d . . . . .
H17 H 0.529336 0.911333 0.307819 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4461(15) 0.7966(9) 0.3534(4) 0.020(2) Uani 1 1 d . . . . .
H18 H 0.420709 0.847180 0.376547 0.024 Uiso 1 1 calc R U . . .
C19 C 0.5888(14) 0.4366(9) 0.4238(4) 0.018(2) Uani 1 1 d . . . . .
C20 C 0.5129(16) 0.3690(10) 0.4556(4) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.463122 0.399785 0.481662 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5118(15) 0.2545(9) 0.4483(5) 0.022(2) Uani 1 1 d . . . . .
H21 H 0.464646 0.205156 0.469760 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5811(15) 0.2139(9) 0.4090(4) 0.022(2) Uani 1 1 d . U . . .
C23 C 0.6520(15) 0.2810(12) 0.3769(4) 0.022(2) Uani 1 1 d . U . . .
H23 H 0.695470 0.250260 0.350228 0.027 Uiso 1 1 calc R U . . .
C24 C 0.6583(15) 0.3942(10) 0.3845(4) 0.020(2) Uani 1 1 d . . . . .
H24 H 0.709280 0.442660 0.363314 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.936(7) . ?
Zn1 O2 1.955(8) 3_565 ?
Zn1 O5 1.931(7) . ?
Zn1 O6 1.959(8) 3_465 ?
P1 O5 1.502(8) . ?
P1 O6 1.494(8) . ?
P1 O7 1.594(8) . ?
P1 O8 1.597(8) . ?
P2 O1 1.486(8) . ?
P2 O2 1.482(8) . ?
P2 O3 1.587(8) . ?
P2 O4 1.606(8) . ?
O3 C1 1.402(13) . ?
O4 C7 1.400(13) . ?
O7 C13 1.388(14) . ?
O8 C19 1.397(14) . ?
O9 N1 1.241(16) . ?
O10 N1 1.233(17) . ?
O11 N2 1.219(17) . ?
O12 N2 1.242(18) . ?
O13 N3 1.226(19) . ?
O14 N3 1.209(19) . ?
O15 N4 1.228(17) . ?
O16 N4 1.230(16) . ?
N1 C4 1.464(16) . ?
N2 C10 1.479(15) . ?
N3 C16 1.490(15) . ?
N4 C22 1.493(15) . ?
C1 C2 1.404(15) . ?
C1 C6 1.370(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(16) . ?
C4 C5 1.401(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(16) . ?
C7 C12 1.392(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.37(2) . ?
C10 C11 1.386(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(15) . ?
C13 C18 1.395(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(17) . ?
C16 C17 1.386(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(16) . ?
C19 C24 1.399(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(18) . ?
C22 C23 1.37(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 102.8(3) . 3_565 ?
O1 Zn1 O6 108.4(3) . 3_465 ?
O2 Zn1 O6 109.7(3) 3_565 3_465 ?
O5 Zn1 O1 125.3(3) . . ?
O5 Zn1 O2 107.0(3) . 3_565 ?
O5 Zn1 O6 103.1(3) . 3_465 ?
O5 P1 O7 105.3(4) . . ?
O5 P1 O8 110.0(4) . . ?
O6 P1 O5 120.3(5) . . ?
O6 P1 O7 111.0(4) . . ?
O6 P1 O8 104.7(4) . . ?
O7 P1 O8 104.6(5) . . ?
O1 P2 O3 106.3(4) . . ?
O1 P2 O4 110.0(4) . . ?
O2 P2 O1 118.7(5) . . ?
O2 P2 O3 110.9(4) . . ?
O2 P2 O4 105.4(4) . . ?
O3 P2 O4 104.8(5) . . ?
P2 O1 Zn1 125.5(4) . . ?
P2 O2 Zn1 143.0(5) . 3_465 ?
C1 O3 P2 123.6(7) . . ?
C7 O4 P2 124.4(7) . . ?
P1 O5 Zn1 125.1(4) . . ?
P1 O6 Zn1 142.6(5) . 3_565 ?
C13 O7 P1 123.2(7) . . ?
C19 O8 P1 124.0(6) . . ?
O9 N1 C4 117.4(12) . . ?
O10 N1 O9 124.8(12) . . ?
O10 N1 C4 117.9(12) . . ?
O11 N2 O12 125.0(12) . . ?
O11 N2 C10 118.5(11) . . ?
O12 N2 C10 116.5(12) . . ?
O13 N3 C16 117.4(12) . . ?
O14 N3 O13 124.1(12) . . ?
O14 N3 C16 118.5(12) . . ?
O15 N4 O16 124.9(11) . . ?
O15 N4 C22 116.2(11) . . ?
O16 N4 C22 118.9(10) . . ?
O3 C1 C2 116.9(10) . . ?
C6 C1 O3 119.8(10) . . ?
C6 C1 C2 123.2(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(10) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 N1 119.1(12) . . ?
C3 C4 C5 122.0(11) . . ?
C5 C4 N1 118.9(11) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(10) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 118.5(10) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 O4 117.2(10) . . ?
C8 C7 C12 121.5(11) . . ?
C12 C7 O4 121.2(10) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(11) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(11) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 N2 118.8(11) . . ?
C9 C10 C11 122.8(11) . . ?
C11 C10 N2 118.4(11) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(11) . . ?
C12 C11 H11 120.7 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.9(11) . . ?
C11 C12 H12 120.0 . . ?
O7 C13 C14 117.1(10) . . ?
O7 C13 C18 119.9(10) . . ?
C18 C13 C14 123.0(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(11) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.5(11) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 N3 116.8(12) . . ?
C15 C16 C17 124.8(11) . . ?
C17 C16 N3 118.4(11) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.9(10) . . ?
C18 C17 H17 121.1 . . ?
C13 C18 H18 120.9 . . ?
C17 C18 C13 118.2(10) . . ?
C17 C18 H18 120.9 . . ?
O8 C19 C24 117.5(10) . . ?
C20 C19 O8 119.8(11) . . ?
C20 C19 C24 122.4(11) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(11) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(11) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 N4 117.2(11) . . ?
C23 C22 N4 119.4(11) . . ?
C23 C22 C21 123.3(11) . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.3(11) . . ?
C24 C23 H23 120.9 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(11) . . ?
C23 C24 H24 120.4 . . ?

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
P1 O7 C13 C14 108.8(10) . . . . ?
P1 O7 C13 C18 -74.5(12) . . . . ?
P1 O8 C19 C20 -61.9(13) . . . . ?
P1 O8 C19 C24 124.7(10) . . . . ?
P2 O3 C1 C2 110.4(10) . . . . ?
P2 O3 C1 C6 -74.0(12) . . . . ?
P2 O4 C7 C8 125.1(10) . . . . ?
P2 O4 C7 C12 -59.0(14) . . . . ?
O1 P2 O2 Zn1 28.7(10) . . . 3_465 ?
O1 P2 O3 C1 179.5(8) . . . . ?
O1 P2 O4 C7 45.4(10) . . . . ?
O2 P2 O1 Zn1 56.0(7) . . . . ?
O2 P2 O3 C1 49.1(9) . . . . ?
O2 P2 O4 C7 174.4(9) . . . . ?
O3 P2 O1 Zn1 -69.7(6) . . . . ?
O3 P2 O2 Zn1 152.2(8) . . . 3_465 ?
O3 P2 O4 C7 -68.5(9) . . . . ?
O3 C1 C2 C3 176.8(10) . . . . ?
O3 C1 C6 C5 -176.9(10) . . . . ?
O4 P2 O1 Zn1 177.4(5) . . . . ?
O4 P2 O2 Zn1 -95.0(9) . . . 3_465 ?
O4 P2 O3 C1 -64.1(9) . . . . ?
O4 C7 C8 C9 174.8(9) . . . . ?
O4 C7 C12 C11 -174.6(11) . . . . ?
O5 P1 O6 Zn1 24.9(10) . . . 3_565 ?
O5 P1 O7 C13 -179.3(8) . . . . ?
O5 P1 O8 C19 46.3(10) . . . . ?
O6 P1 O5 Zn1 54.9(7) . . . . ?
O6 P1 O7 C13 49.0(10) . . . . ?
O6 P1 O8 C19 177.0(9) . . . . ?
O7 P1 O5 Zn1 -71.3(6) . . . . ?
O7 P1 O6 Zn1 148.4(7) . . . 3_565 ?
O7 P1 O8 C19 -66.2(10) . . . . ?
O7 C13 C14 C15 178.6(10) . . . . ?
O7 C13 C18 C17 -177.2(11) . . . . ?
O8 P1 O5 Zn1 176.6(5) . . . . ?
O8 P1 O6 Zn1 -99.3(8) . . . 3_565 ?
O8 P1 O7 C13 -63.4(9) . . . . ?
O8 C19 C20 C21 -171.1(10) . . . . ?
O8 C19 C24 C23 173.1(9) . . . . ?
O9 N1 C4 C3 159.7(13) . . . . ?
O9 N1 C4 C5 -20.8(17) . . . . ?
O10 N1 C4 C3 -19.7(17) . . . . ?
O10 N1 C4 C5 159.7(12) . . . . ?
O11 N2 C10 C9 176.5(11) . . . . ?
O11 N2 C10 C11 -4.0(16) . . . . ?
O12 N2 C10 C9 -4.3(16) . . . . ?
O12 N2 C10 C11 175.2(12) . . . . ?
O13 N3 C16 C15 177.7(11) . . . . ?
O13 N3 C16 C17 -4.6(16) . . . . ?
O14 N3 C16 C15 -1.8(16) . . . . ?
O14 N3 C16 C17 175.8(12) . . . . ?
O15 N4 C22 C21 176.2(11) . . . . ?
O15 N4 C22 C23 -2.3(15) . . . . ?
O16 N4 C22 C21 -3.8(15) . . . . ?
O16 N4 C22 C23 177.7(11) . . . . ?
N1 C4 C5 C6 -180.0(10) . . . . ?
N2 C10 C11 C12 179.0(11) . . . . ?
N3 C16 C17 C18 -177.1(10) . . . . ?
N4 C22 C23 C24 180.0(9) . . . . ?
C1 C2 C3 C4 -0.6(17) . . . . ?
C2 C1 C6 C5 -1.7(16) . . . . ?
C2 C3 C4 N1 179.7(10) . . . . ?
C2 C3 C4 C5 0.2(19) . . . . ?
C3 C4 C5 C6 -0.5(18) . . . . ?
C4 C5 C6 C1 1.2(16) . . . . ?
C6 C1 C2 C3 1.4(16) . . . . ?
C7 C8 C9 C10 -0.3(16) . . . . ?
C8 C7 C12 C11 1.1(18) . . . . ?
C8 C9 C10 N2 -179.0(10) . . . . ?
C8 C9 C10 C11 1.6(18) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C7 0.1(19) . . . . ?
C12 C7 C8 C9 -1.1(17) . . . . ?
C13 C14 C15 C16 -2.0(17) . . . . ?
C14 C13 C18 C17 -0.7(17) . . . . ?
C14 C15 C16 N3 178.4(10) . . . . ?
C14 C15 C16 C17 0.9(18) . . . . ?
C15 C16 C17 C18 0.3(19) . . . . ?
C16 C17 C18 C13 -0.4(17) . . . . ?
C18 C13 C14 C15 2.0(17) . . . . ?
C19 C20 C21 C22 -2.1(18) . . . . ?
C20 C19 C24 C23 -0.1(17) . . . . ?
C20 C21 C22 N4 -178.1(10) . . . . ?
C20 C21 C22 C23 0.4(19) . . . . ?
C21 C22 C23 C24 1.5(17) . . . . ?
C22 C23 C24 C19 -1.6(16) . . . . ?
C24 C19 C20 C21 2.0(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.609
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

####################################################################### 
# 
# 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_ZnDECP_pg47
_database_code_depnum_ccdc_archive 'CCDC 2068273'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H36 O16 P2 Zn'
_chemical_formula_sum            'C36 H36 O16 P2 Zn'
_chemical_formula_weight         851.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn P2 O10 C24 H16'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8426(2)
_cell_length_b                   14.6002(3)
_cell_length_c                   17.1931(3)
_cell_angle_alpha                112.6738(18)
_cell_angle_beta                 95.5240(16)
_cell_angle_gamma                102.3836(19)
_cell_volume                     1960.67(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25296
_cell_measurement_temperature    295
_cell_measurement_theta_max      31.0380
_cell_measurement_theta_min      3.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            116037
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        29.999
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 10.3347
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -97.00  -16.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  154.0000  -21.9666 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00    7.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -15.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  152.0000  130.8926 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -93.00   12.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega  -94.00   -9.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -57.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   24.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -57.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00   66.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -19.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  -43.00   54.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega -109.00  -34.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560 -179.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega  -94.00   10.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega -109.00  -34.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560 -179.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega  -98.00   14.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 13 omega  -56.00   47.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -38.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 14 omega  -56.00   47.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -38.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega  -95.00  -14.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  152.0000   70.0280 81

#__ type_ start__ end____ width___ exp.time_
 16 omega  -53.00   59.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560   77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 17 omega  -49.00   54.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560   57.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 18 omega   -9.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 19 omega   -4.00   62.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -99.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00   82.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248 -133.0000   31.9205 58

#__ type_ start__ end____ width___ exp.time_
 21 omega  -97.00  -15.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  154.0000  -96.7092 82

#__ type_ start__ end____ width___ exp.time_
 22 omega -100.00  -39.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.6560  161.0000 -179.6264 61

#__ type_ start__ end____ width___ exp.time_
 23 omega   -4.00   62.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248  -99.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 24 omega   -9.00   94.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       20.1248   57.0000  150.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0578386000
_diffrn_orient_matrix_UB_12      -0.0265604000
_diffrn_orient_matrix_UB_13      0.0015573000
_diffrn_orient_matrix_UB_21      0.0545642000
_diffrn_orient_matrix_UB_22      0.0357725000
_diffrn_orient_matrix_UB_23      -0.0093576000
_diffrn_orient_matrix_UB_31      0.0264320000
_diffrn_orient_matrix_UB_32      0.0318090000
_diffrn_orient_matrix_UB_33      0.0446213000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8906
_reflns_number_total             11434
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         11434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.033
_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)+(0.0466P)²+0.8855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C28(H28A,H28B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.25436(2) 0.51350(2) 0.50120(2) 0.03297(6) Uani 1 1 d . . . . .
P1 P 0.38625(5) 0.34364(3) 0.37662(3) 0.03391(10) Uani 1 1 d . . . . .
P2 P 0.01040(5) 0.61360(3) 0.43727(3) 0.03440(10) Uani 1 1 d . . . . .
O1 O 0.25928(15) 0.39569(10) 0.40002(9) 0.0438(3) Uani 1 1 d . . . . .
O2 O 0.54740(16) 0.39844(11) 0.42792(9) 0.0497(3) Uani 1 1 d . . . . .
O3 O 0.37968(16) 0.31755(11) 0.27798(9) 0.0441(3) Uani 1 1 d . . . . .
O4 O 0.34869(15) 0.23588(10) 0.38219(9) 0.0429(3) Uani 1 1 d . . . . .
O5 O 0.16808(16) 0.59988(10) 0.45998(9) 0.0437(3) Uani 1 1 d . . . . .
O6 O -0.13053(17) 0.53043(11) 0.42688(9) 0.0467(3) Uani 1 1 d . . . . .
O7 O -0.00906(15) 0.71733(10) 0.50566(9) 0.0420(3) Uani 1 1 d . . . . .
O8 O 0.00288(17) 0.63489(11) 0.35371(9) 0.0453(3) Uani 1 1 d . . . . .
O9 O 0.7598(3) 0.04124(16) 0.03478(15) 0.0924(7) Uani 1 1 d . . . . .
O10 O 0.9352(2) 0.19576(15) 0.09669(13) 0.0754(6) Uani 1 1 d . . . . .
O11 O -0.1693(3) -0.19631(15) 0.23635(17) 0.0938(7) Uani 1 1 d . . . . .
O12 O -0.2926(2) -0.10849(13) 0.18413(12) 0.0661(5) Uani 1 1 d . . . . .
O13 O 0.5749(2) 1.12052(16) 0.66283(17) 0.0896(7) Uani 1 1 d . . . . .
O14 O 0.4101(2) 1.15904(15) 0.58208(17) 0.0889(7) Uani 1 1 d . . . . .
O15 O 0.2829(3) 0.38003(19) 0.03682(15) 0.0974(8) Uani 1 1 d . . . . .
O16 O 0.2524(2) 0.51178(16) 0.00708(11) 0.0726(5) Uani 1 1 d . . . . .
C1 C 0.2148(2) 0.15226(14) 0.34090(12) 0.0367(4) Uani 1 1 d . . . . .
C2 C 0.2224(3) 0.06512(17) 0.35251(16) 0.0521(5) Uani 1 1 d . . . . .
H2 H 0.312012 0.065097 0.385629 0.062 Uiso 1 1 calc R U . . .
C3 C 0.0967(3) -0.02201(17) 0.31481(17) 0.0582(6) Uani 1 1 d . . . . .
H3 H 0.101797 -0.081109 0.322317 0.070 Uiso 1 1 calc R U . . .
C4 C -0.0367(2) -0.02243(15) 0.26606(13) 0.0458(4) Uani 1 1 d . . . . .
C5 C -0.0421(2) 0.06528(16) 0.25462(14) 0.0481(5) Uani 1 1 d . . . . .
H5 H -0.131711 0.065222 0.221492 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0840(2) 0.15373(15) 0.29170(14) 0.0462(4) Uani 1 1 d . . . . .
H6 H 0.080034 0.212567 0.283463 0.055 Uiso 1 1 calc R U . . .
C7 C -0.1718(3) -0.11880(18) 0.22825(16) 0.0581(6) Uani 1 1 d . . . . .
C8 C -0.4262(4) -0.2003(2) 0.1397(2) 0.0829(9) Uani 1 1 d . . . . .
H8A H -0.393430 -0.254644 0.097156 0.099 Uiso 1 1 calc R U . . .
H8B H -0.466562 -0.225279 0.180488 0.099 Uiso 1 1 calc R U . . .
C9 C -0.5478(5) -0.1714(3) 0.0982(4) 0.141(2) Uani 1 1 d . . . . .
H9A H -0.507870 -0.149222 0.056536 0.211 Uiso 1 1 calc R U . . .
H9B H -0.576931 -0.116132 0.140692 0.211 Uiso 1 1 calc R U . . .
H9C H -0.638846 -0.229806 0.070046 0.211 Uiso 1 1 calc R U . . .
C11 C 0.4881(2) 0.27066(16) 0.23372(12) 0.0424(4) Uani 1 1 d . . . . .
C12 C 0.4359(3) 0.16910(19) 0.17706(16) 0.0639(7) Uani 1 1 d . . . . .
H12 H 0.333223 0.130854 0.170809 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5386(3) 0.12410(19) 0.12909(17) 0.0686(7) Uani 1 1 d . . . . .
H13 H 0.504716 0.055086 0.090166 0.082 Uiso 1 1 calc R U . . .
C14 C 0.6904(3) 0.18084(17) 0.13867(14) 0.0505(5) Uani 1 1 d . . . . .
C15 C 0.7407(3) 0.28259(18) 0.19718(15) 0.0581(6) Uani 1 1 d . . . . .
H15 H 0.843830 0.320833 0.204513 0.070 Uiso 1 1 calc R U . . .
C16 C 0.6389(3) 0.32836(17) 0.24511(15) 0.0559(6) Uani 1 1 d . . . . .
H16 H 0.672518 0.397209 0.284410 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7957(3) 0.13001(19) 0.08369(17) 0.0618(6) Uani 1 1 d . . . . .
C18 C 1.0478(4) 0.1561(3) 0.0446(2) 0.0990(12) Uani 1 1 d . . . . .
H18A H 1.153304 0.201820 0.071364 0.119 Uiso 1 1 calc R U . . .
H18B H 1.047691 0.088580 0.042017 0.119 Uiso 1 1 calc R U . . .
C19 C 1.0080(6) 0.1485(5) -0.0409(3) 0.156(2) Uani 1 1 d . . . . .
H19A H 0.913440 0.093502 -0.071296 0.233 Uiso 1 1 calc R U . . .
H19B H 1.092895 0.134531 -0.070395 0.233 Uiso 1 1 calc R U . . .
H19C H 0.991042 0.212326 -0.038212 0.233 Uiso 1 1 calc R U . . .
C21 C 0.1089(2) 0.81058(14) 0.53094(12) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.0856(3) 0.87660(17) 0.49524(16) 0.0519(5) Uani 1 1 d . . . . .
H22 H -0.003542 0.858514 0.453322 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1970(3) 0.97099(17) 0.52254(16) 0.0552(5) Uani 1 1 d . . . . .
H23 H 0.182277 1.017050 0.499243 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3301(2) 0.99697(15) 0.58433(14) 0.0457(4) Uani 1 1 d . . . . .
C25 C 0.3500(3) 0.92900(17) 0.61948(16) 0.0524(5) Uani 1 1 d . . . . .
H25 H 0.438884 0.946651 0.661409 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2392(3) 0.83484(16) 0.59311(15) 0.0496(5) Uani 1 1 d . . . . .
H26 H 0.252546 0.788943 0.616855 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4528(3) 1.09783(18) 0.61433(17) 0.0574(6) Uani 1 1 d . . . . .
C28 C 0.5174(4) 1.2617(3) 0.6087(3) 0.1153(16) Uani 1 1 d . . . . .
H28A H 0.595708 1.277348 0.658832 0.138 Uiso 1 1 calc R U . . .
H28B H 0.572123 1.263366 0.562773 0.138 Uiso 1 1 calc R U . . .
C29 C 0.4325(6) 1.3357(3) 0.6282(4) 0.1337(18) Uani 1 1 d . . . . .
H29A H 0.345407 1.314753 0.581477 0.201 Uiso 1 1 calc R U . . .
H29B H 0.500639 1.401023 0.636696 0.201 Uiso 1 1 calc R U . . .
H29C H 0.393351 1.342207 0.679659 0.201 Uiso 1 1 calc R U . . .
C31 C 0.0679(2) 0.59040(15) 0.28251(12) 0.0399(4) Uani 1 1 d . . . . .
C32 C 0.0834(3) 0.64156(18) 0.22979(15) 0.0517(5) Uani 1 1 d . . . . .
H32 H 0.054842 0.702827 0.243595 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1423(3) 0.60017(19) 0.15584(16) 0.0577(6) Uani 1 1 d . . . . .
H33 H 0.152712 0.633679 0.119523 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1858(3) 0.50912(18) 0.13564(15) 0.0532(5) Uani 1 1 d . . . . .
C35 C 0.1713(3) 0.46054(19) 0.19044(15) 0.0568(6) Uani 1 1 d . . . . .
H35 H 0.202513 0.400287 0.177648 0.068 Uiso 1 1 calc R U . . .
C36 C 0.1113(3) 0.49989(16) 0.26395(14) 0.0497(5) Uani 1 1 d . . . . .
H36 H 0.100397 0.466248 0.300151 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2456(3) 0.4585(2) 0.05539(17) 0.0641(6) Uani 1 1 d . . . . .
C38 C 0.2987(4) 0.4632(3) -0.07539(17) 0.0787(8) Uani 1 1 d . . . . .
H38A H 0.221414 0.398052 -0.111348 0.094 Uiso 1 1 calc R U . . .
H38B H 0.400606 0.450312 -0.066401 0.094 Uiso 1 1 calc R U . . .
C39 C 0.3070(5) 0.5355(3) -0.1167(2) 0.0992(12) Uani 1 1 d . . . . .
H39A H 0.320952 0.502162 -0.174649 0.149 Uiso 1 1 calc R U . . .
H39B H 0.394620 0.595306 -0.085078 0.149 Uiso 1 1 calc R U . . .
H39C H 0.210837 0.555903 -0.117092 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9304(13) . ?
Zn1 O2 1.9039(13) 2_666 ?
Zn1 O5 1.9165(13) . ?
Zn1 O6 1.9262(14) 2_566 ?
P1 O1 1.4890(13) . ?
P1 O2 1.4743(14) . ?
P1 O3 1.5805(14) . ?
P1 O4 1.5789(14) . ?
P2 O5 1.4872(14) . ?
P2 O6 1.4833(14) . ?
P2 O7 1.5760(14) . ?
P2 O8 1.5811(14) . ?
O3 C11 1.410(2) . ?
O4 C1 1.395(2) . ?
O7 C21 1.406(2) . ?
O8 C31 1.391(2) . ?
O9 C17 1.191(3) . ?
O10 C17 1.329(3) . ?
O10 C18 1.466(3) . ?
O11 C7 1.197(3) . ?
O12 C7 1.319(3) . ?
O12 C8 1.460(3) . ?
O13 C27 1.196(3) . ?
O14 C27 1.317(3) . ?
O14 C28 1.461(3) . ?
O15 C37 1.193(3) . ?
O16 C37 1.336(3) . ?
O16 C38 1.463(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 C5 1.378(3) . ?
C4 C7 1.501(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.457(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.366(3) . ?
C11 C16 1.367(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 C15 1.377(3) . ?
C14 C17 1.495(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.432(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.366(3) . ?
C21 C26 1.376(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 C25 1.378(3) . ?
C24 C27 1.494(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.400(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 C32 1.379(3) . ?
C31 C36 1.383(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 C35 1.381(3) . ?
C34 C37 1.501(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.474(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O2 Zn1 O1 116.89(6) 2_666 . ?
O2 Zn1 O5 103.88(7) 2_666 . ?
O2 Zn1 O6 107.22(6) 2_666 2_566 ?
O5 Zn1 O1 105.87(6) . . ?
O5 Zn1 O6 112.60(6) . 2_566 ?
O6 Zn1 O1 110.34(6) 2_566 . ?
O1 P1 O3 105.12(8) . . ?
O1 P1 O4 111.71(8) . . ?
O2 P1 O1 117.66(8) . . ?
O2 P1 O3 111.84(8) . . ?
O2 P1 O4 104.67(8) . . ?
O4 P1 O3 105.30(8) . . ?
O5 P2 O7 110.81(8) . . ?
O5 P2 O8 109.22(8) . . ?
O6 P2 O5 117.40(9) . . ?
O6 P2 O7 106.96(8) . . ?
O6 P2 O8 109.86(9) . . ?
O7 P2 O8 101.39(8) . . ?
P1 O1 Zn1 131.12(9) . . ?
P1 O2 Zn1 171.86(11) . 2_666 ?
C11 O3 P1 121.33(13) . . ?
C1 O4 P1 128.22(12) . . ?
P2 O5 Zn1 138.16(9) . . ?
P2 O6 Zn1 138.20(9) . 2_566 ?
C21 O7 P2 120.47(11) . . ?
C31 O8 P2 127.20(13) . . ?
C17 O10 C18 117.1(2) . . ?
C7 O12 C8 116.4(2) . . ?
C27 O14 C28 117.8(2) . . ?
C37 O16 C38 115.1(2) . . ?
C2 C1 O4 114.63(17) . . ?
C6 C1 O4 124.21(17) . . ?
C6 C1 C2 121.16(18) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.13(19) . . ?
C3 C4 C7 118.3(2) . . ?
C5 C4 C7 122.6(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.41(19) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O11 C7 O12 124.0(2) . . ?
O11 C7 C4 123.9(3) . . ?
O12 C7 C4 112.1(2) . . ?
O12 C8 H8A 110.2 . . ?
O12 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 O12 107.6(3) . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 O3 118.37(19) . . ?
C12 C11 C16 121.87(19) . . ?
C16 C11 O3 119.68(18) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 C17 118.6(2) . . ?
C15 C14 C17 121.9(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.84(19) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O9 C17 O10 124.0(2) . . ?
O9 C17 C14 124.3(2) . . ?
O10 C17 C14 111.7(2) . . ?
O10 C18 H18A 109.4 . . ?
O10 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 O10 111.1(4) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
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 . . ?
C22 C21 O7 118.16(18) . . ?
C22 C21 C26 122.11(18) . . ?
C26 C21 O7 119.65(18) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 121.3(2) . . ?
C25 C24 C23 119.56(19) . . ?
C25 C24 C27 119.1(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.5(2) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
O13 C27 O14 124.1(2) . . ?
O13 C27 C24 123.7(2) . . ?
O14 C27 C24 112.3(2) . . ?
O14 C28 H28A 109.7 . . ?
O14 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 O14 110.0(3) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 O8 115.39(18) . . ?
C32 C31 C36 121.65(19) . . ?
C36 C31 O8 122.95(18) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C37 123.2(2) . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 C37 117.5(2) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(2) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 H36 120.7 . . ?
C35 C36 C31 118.5(2) . . ?
C35 C36 H36 120.7 . . ?
O15 C37 O16 123.9(2) . . ?
O15 C37 C34 124.1(3) . . ?
O16 C37 C34 112.0(2) . . ?
O16 C38 H38A 110.3 . . ?
O16 C38 H38B 110.3 . . ?
O16 C38 C39 106.9(3) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
P1 O3 C11 C12 106.5(2) . . . . ?
P1 O3 C11 C16 -76.7(2) . . . . ?
P1 O4 C1 C2 174.47(16) . . . . ?
P1 O4 C1 C6 -5.2(3) . . . . ?
P2 O7 C21 C22 100.4(2) . . . . ?
P2 O7 C21 C26 -82.7(2) . . . . ?
P2 O8 C31 C32 -162.68(16) . . . . ?
P2 O8 C31 C36 18.7(3) . . . . ?
O1 P1 O3 C11 177.63(14) . . . . ?
O1 P1 O4 C1 55.62(18) . . . . ?
O2 P1 O1 Zn1 -13.97(16) . . . . ?
O2 P1 O3 C11 48.86(17) . . . . ?
O2 P1 O4 C1 -176.01(15) . . . . ?
O3 P1 O1 Zn1 -139.18(11) . . . . ?
O3 P1 O4 C1 -57.96(17) . . . . ?
O3 C11 C12 C13 175.8(2) . . . . ?
O3 C11 C16 C15 -176.0(2) . . . . ?
O4 P1 O1 Zn1 107.13(12) . . . . ?
O4 P1 O3 C11 -64.25(16) . . . . ?
O4 C1 C2 C3 179.8(2) . . . . ?
O4 C1 C6 C5 -179.49(19) . . . . ?
O5 P2 O6 Zn1 80.53(16) . . . 2_566 ?
O5 P2 O7 C21 49.40(16) . . . . ?
O5 P2 O8 C31 37.72(18) . . . . ?
O6 P2 O5 Zn1 -14.06(17) . . . . ?
O6 P2 O7 C21 178.49(14) . . . . ?
O6 P2 O8 C31 -92.37(17) . . . . ?
O7 P2 O5 Zn1 109.21(13) . . . . ?
O7 P2 O6 Zn1 -44.67(17) . . . 2_566 ?
O7 P2 O8 C31 154.73(16) . . . . ?
O7 C21 C22 C23 176.9(2) . . . . ?
O7 C21 C26 C25 -177.20(19) . . . . ?
O8 P2 O5 Zn1 -139.92(13) . . . . ?
O8 P2 O6 Zn1 -153.93(13) . . . 2_566 ?
O8 P2 O7 C21 -66.44(16) . . . . ?
O8 C31 C32 C33 -177.8(2) . . . . ?
O8 C31 C36 C35 178.4(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C7 -178.5(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C7 O11 -1.7(4) . . . . ?
C3 C4 C7 O12 179.2(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C5 C4 C7 O11 179.0(3) . . . . ?
C5 C4 C7 O12 -0.1(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C7 O12 C8 C9 177.8(3) . . . . ?
C7 C4 C5 C6 178.9(2) . . . . ?
C8 O12 C7 O11 -3.2(4) . . . . ?
C8 O12 C7 C4 175.9(2) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 0.6(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C17 -178.2(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C17 O9 -4.2(5) . . . . ?
C13 C14 C17 O10 176.5(3) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C15 C14 C17 O9 176.8(3) . . . . ?
C15 C14 C17 O10 -2.5(4) . . . . ?
C16 C11 C12 C13 -0.9(4) . . . . ?
C17 O10 C18 C19 77.4(4) . . . . ?
C17 C14 C15 C16 177.9(3) . . . . ?
C18 O10 C17 O9 2.5(5) . . . . ?
C18 O10 C17 C14 -178.2(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C27 179.4(2) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C23 C24 C27 O13 -174.4(3) . . . . ?
C23 C24 C27 O14 6.4(3) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C25 C24 C27 O13 6.0(4) . . . . ?
C25 C24 C27 O14 -173.2(2) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C27 O14 C28 C29 -135.2(4) . . . . ?
C27 C24 C25 C26 -179.8(2) . . . . ?
C28 O14 C27 O13 -1.3(5) . . . . ?
C28 O14 C27 C24 177.9(3) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C32 C33 C34 C37 178.1(2) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C33 C34 C37 O15 -179.7(3) . . . . ?
C33 C34 C37 O16 0.4(4) . . . . ?
C34 C35 C36 C31 -1.0(4) . . . . ?
C35 C34 C37 O15 -0.9(4) . . . . ?
C35 C34 C37 O16 179.1(2) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
C37 O16 C38 C39 -177.2(3) . . . . ?
C37 C34 C35 C36 -177.5(2) . . . . ?
C38 O16 C37 O15 4.3(4) . . . . ?
C38 O16 C37 C34 -175.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
