# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_bb417b
_database_code_depnum_ccdc_archive 'CCDC 2005419'
loop_
_audit_author_name
_audit_author_address
'Richard J Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_bb417b              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE:Very weak crystal and we pushed our instrument to the limits.
;
_vrf_PLAT020_bb417b              
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.275 Report
RESPONSE: Very weak crystal and we pushed our instrument to the limits.
;
_vrf_PLAT341_bb417b              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02679 Ang.
RESPONSE: Due to the significant disorder in the solvent, toluene.
;
_vrf_PLAT919_bb417b              
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 1 Check
RESPONSE: Very weak data, better to leave the outliers in then to remove them.
;
_vrf_PLAT934_bb417b              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 5 Check
RESPONSE:Very weak data, better to leave the outliers in then to remove them.
;
# end Validation Reply Form
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H43 N4 O P Zn, 0.17(C7 H8)'
_chemical_formula_sum            'C55.17 H44.33 N4 O P Zn'
_chemical_formula_weight         875.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'

_cell_length_a                   28.1290(8)
_cell_length_b                   28.1290(8)
_cell_length_c                   10.2773(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7042.4(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.27
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0778 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.7866. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2738
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2745
_diffrn_reflns_av_unetI/netI     0.2483
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21473
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.215
_diffrn_reflns_theta_min         1.813
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                3791
_reflns_number_total             8298
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      0.956
_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)+(0.1014P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2611
_refine_special_details          
'The structure was refined by Least Squares using version 2014/6 of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). All non-hydrogen atoms were refined anisotropically. Hydrogen atom positions were calculated geometrically and refined using the riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C1S
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3S \\sim C2S \\sim C7S \\sim C6S \\sim C5S \\sim C4S: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C34) = Uanis(C7)
Uanis(C8) = Uanis(C35)
4. Others
 Fixed Sof: C1S(0.16667) H1SA(0.16667) H1SB(0.16667) H1SC(0.16667)
 C3S(0.16667) H3S(0.16667) C2S(0.16667) C7S(0.16667) H7S(0.16667) C6S(0.16667)
 H6S(0.16667) C5S(0.16667) H5S(0.16667) C4S(0.16667) H4S(0.16667)
5.a Riding coordinates:
 C1S(H1SA,H1SB,H1SC)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C7(H7), C45(H45), C50(H50), C8(H8), C41(H41), C54(H54), C48(H48),
 C28(H28), C39(H39), C52(H52), C12(H12), C33(H33), C13(H13), C51(H51), C42(H42),
  C44(H44), C34(H34), C17(H17), C18(H18), C38(H38), C40(H40), C9(H9), C22(H22),
 C53(H53), C36(H36), C10(H10), C6(H6), C46(H46), C32(H32), C23(H23), C27(H27),
 C47(H47), C3S(H3S), C7S(H7S), C6S(H6S), C5S(H5S), C4S(H4S)
5.d Fitted hexagon refined as free rotating group:
 C3S(C2S,C7S,C6S,C5S,C4S)
5.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43120(8) 0.30267(8) 0.4559(2) 0.0320(5) Uani 1 1 d . . . . .
P1 P 0.46385(16) 0.21833(17) 0.6148(5) 0.0355(9) Uani 1 1 d . . . . .
O1 O 0.4744(4) 0.2717(5) 0.5588(11) 0.037(3) Uani 1 1 d . . . . .
N3 N 0.4280(5) 0.3530(5) 0.6000(14) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.3522(5) 0.2435(5) 0.5053(15) 0.037(3) Uani 1 1 d . . . . .
N1 N 0.4182(4) 0.2624(5) 0.2796(16) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.4952(5) 0.3720(5) 0.3718(14) 0.034(3) Uani 1 1 d . . . . .
C35 C 0.2084(9) 0.0458(9) 0.211(2) 0.068(5) Uani 1 1 d . . . . .
H35 H 0.1718 0.0333 0.1828 0.082 Uiso 1 1 calc R . . . .
C7 C 0.4382(9) 0.0831(7) 0.414(2) 0.064(4) Uani 1 1 d . . . . .
H7 H 0.4212 0.0446 0.4278 0.077 Uiso 1 1 calc R . . . .
C45 C 0.6483(6) 0.5613(7) 0.6404(17) 0.039(4) Uani 1 1 d . . . . .
H45 H 0.6853 0.5696 0.6503 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5000(6) 0.3308(6) 0.1604(18) 0.038(4) Uani 1 1 d . . . . .
C50 C 0.5871(7) 0.3499(7) 0.0474(18) 0.041(4) Uani 1 1 d . . . . .
H50 H 0.6004 0.3446 0.1278 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3780(6) 0.2090(6) 0.2529(16) 0.030(4) Uani 1 1 d . . . . .
C3 C 0.5735(6) 0.2506(6) 0.6648(16) 0.035(4) Uani 1 1 d . . . . .
H3A H 0.5858 0.2889 0.6389 0.041 Uiso 1 1 calc R . . . .
H3B H 0.5713 0.2297 0.5852 0.041 Uiso 1 1 calc R . . . .
C37 C 0.3093(7) 0.2767(7) 0.8271(18) 0.040(4) Uani 1 1 d . . . . .
C8 C 0.4649(8) 0.1050(8) 0.296(3) 0.068(5) Uani 1 1 d . . . . .
H8 H 0.4657 0.0817 0.2299 0.082 Uiso 1 1 calc R . . . .
C41 C 0.2277(7) 0.2721(8) 0.9254(19) 0.051(5) Uani 1 1 d . . . . .
H41 H 0.1951 0.2741 0.9162 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3916(6) 0.3355(6) 0.7027(17) 0.031(4) Uani 1 1 d . . . . .
C54 C 0.5156(7) 0.3502(7) -0.0779(18) 0.042(4) Uani 1 1 d . . . . .
H54 H 0.4794 0.3444 -0.0837 0.051 Uiso 1 1 calc R . . . .
C48 C 0.5421(6) 0.5358(6) 0.6105(19) 0.037(4) Uani 1 1 d . . . . .
H48 H 0.5049 0.5270 0.6015 0.044 Uiso 1 1 calc R . . . .
C26 C 0.5221(6) 0.4230(6) 0.4241(17) 0.030(4) Uani 1 1 d . . . . .
C49 C 0.5352(6) 0.3439(6) 0.0408(17) 0.032(4) Uani 1 1 d . . . . .
C4 C 0.6155(7) 0.2498(7) 0.7586(19) 0.044(5) Uani 1 1 d . . . . .
H4A H 0.6510 0.2645 0.7145 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.6028 0.2121 0.7866 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.6195 0.2726 0.8347 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.5604(6) 0.4310(6) 0.2247(18) 0.039(4) Uani 1 1 d . . . . .
H28 H 0.5820 0.4446 0.1483 0.046 Uiso 1 1 calc R . . . .
C39 C 0.2877(9) 0.2543(7) 1.0567(19) 0.055(5) Uani 1 1 d . . . . .
H39 H 0.2959 0.2442 1.1381 0.065 Uiso 1 1 calc R . . . .
C43 C 0.5551(6) 0.4958(6) 0.5888(15) 0.026(3) Uani 1 1 d . . . . .
C52 C 0.6009(8) 0.3722(8) -0.183(2) 0.053(5) Uani 1 1 d . . . . .
H52 H 0.6240 0.3830 -0.2574 0.064 Uiso 1 1 calc R . . . .
C12 C 0.4346(7) 0.2344(6) 0.0804(19) 0.046(5) Uani 1 1 d . . . . .
H12 H 0.4515 0.2360 -0.0009 0.055 Uiso 1 1 calc R . . . .
C33 C 0.2844(12) 0.0298(9) 0.253(2) 0.080(8) Uani 1 1 d . . . . .
H33 H 0.2988 0.0056 0.2521 0.096 Uiso 1 1 calc R . . . .
C24 C 0.4694(6) 0.4063(5) 0.6266(18) 0.030(3) Uani 1 1 d . . . . .
C25 C 0.5133(6) 0.4396(6) 0.5460(16) 0.031(4) Uani 1 1 d . . . . .
C13 C 0.3890(7) 0.1916(6) 0.1267(19) 0.039(4) Uani 1 1 d . . . . .
H13 H 0.3678 0.1568 0.0864 0.047 Uiso 1 1 calc R . . . .
C51 C 0.6197(7) 0.3635(7) -0.063(2) 0.049(5) Uani 1 1 d . . . . .
H51 H 0.6550 0.3669 -0.0578 0.059 Uiso 1 1 calc R . . . .
C42 C 0.2617(7) 0.2810(8) 0.819(2) 0.047(5) Uani 1 1 d . . . . .
H42 H 0.2524 0.2903 0.7378 0.057 Uiso 1 1 calc R . . . .
C11 C 0.4541(6) 0.2784(6) 0.1768(17) 0.033(4) Uani 1 1 d . . . . .
C16 C 0.3218(6) 0.1925(7) 0.453(2) 0.041(4) Uani 1 1 d . . . . .
C44 C 0.6089(6) 0.5093(6) 0.6056(17) 0.037(4) Uani 1 1 d . . . . .
H44 H 0.6190 0.4821 0.5927 0.044 Uiso 1 1 calc R . . . .
C31 C 0.2971(6) 0.1183(7) 0.287(2) 0.047(4) Uani 1 1 d . . . . .
C34 C 0.2320(10) 0.0109(8) 0.218(2) 0.064(4) Uani 1 1 d . . . . .
H34 H 0.2097 -0.0270 0.1986 0.077 Uiso 1 1 calc R . . . .
C17 C 0.2755(7) 0.1575(7) 0.5321(19) 0.042(4) Uani 1 1 d . . . . .
H17 H 0.2483 0.1204 0.5161 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3333(6) 0.1762(6) 0.3337(18) 0.037(4) Uani 1 1 d . . . . .
C29 C 0.5175(6) 0.3746(6) 0.2475(17) 0.033(4) Uani 1 1 d . . . . .
C18 C 0.2792(6) 0.1894(6) 0.636(2) 0.046(5) Uani 1 1 d . . . . .
H18 H 0.2543 0.1780 0.7071 0.055 Uiso 1 1 calc R . . . .
C2 C 0.5174(6) 0.2258(6) 0.7261(17) 0.036(4) Uani 1 1 d . . . . .
H2A H 0.5192 0.2491 0.8001 0.043 Uiso 1 1 calc R . . . .
H2B H 0.5074 0.1892 0.7613 0.043 Uiso 1 1 calc R . . . .
C1 C 0.4025(7) 0.1835(8) 0.7077(19) 0.051(5) Uani 1 1 d . . . . .
H1A H 0.4013 0.2090 0.7710 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.4017 0.1526 0.7538 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.3707 0.1698 0.6497 0.076 Uiso 1 1 calc GR . . . .
C38 C 0.3225(7) 0.2635(7) 0.948(2) 0.047(4) Uani 1 1 d . . . . .
H38 H 0.3545 0.2606 0.9579 0.057 Uiso 1 1 calc R . . . .
C40 C 0.2419(8) 0.2601(8) 1.045(2) 0.054(5) Uani 1 1 d . . . . .
H40 H 0.2200 0.2558 1.1192 0.064 Uiso 1 1 calc R . . . .
C9 C 0.4891(6) 0.1589(6) 0.278(2) 0.043(4) Uani 1 1 d . . . . .
H9 H 0.5085 0.1743 0.1989 0.051 Uiso 1 1 calc R . . . .
C22 C 0.4103(6) 0.3796(6) 0.7976(19) 0.039(4) Uani 1 1 d . . . . .
H22 H 0.3921 0.3784 0.8764 0.047 Uiso 1 1 calc R . . . .
C53 C 0.5493(8) 0.3652(7) -0.1918(19) 0.047(5) Uani 1 1 d . . . . .
H53 H 0.5359 0.3703 -0.2725 0.056 Uiso 1 1 calc R . . . .
C36 C 0.2448(9) 0.1005(8) 0.249(2) 0.070(7) Uani 1 1 d . . . . .
H36 H 0.2320 0.1260 0.2472 0.084 Uiso 1 1 calc R . . . .
C5 C 0.4599(6) 0.1710(7) 0.4893(17) 0.038(4) Uani 1 1 d . . . . .
C20 C 0.3455(7) 0.2862(7) 0.7099(17) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.4865(6) 0.1931(7) 0.3711(17) 0.037(4) Uani 1 1 d . . . . .
H10 H 0.5027 0.2313 0.3550 0.045 Uiso 1 1 calc R . . . .
C6 C 0.4360(7) 0.1155(7) 0.5097(18) 0.041(4) Uani 1 1 d . . . . .
H6 H 0.4181 0.0998 0.5898 0.050 Uiso 1 1 calc R . . . .
C46 C 0.6353(8) 0.6008(7) 0.6608(19) 0.049(5) Uani 1 1 d . . . . .
H46 H 0.6629 0.6367 0.6858 0.059 Uiso 1 1 calc R . . . .
C32 C 0.3171(9) 0.0826(7) 0.287(2) 0.058(5) Uani 1 1 d . . . . .
H32 H 0.3540 0.0951 0.3123 0.070 Uiso 1 1 calc R . . . .
C23 C 0.4585(6) 0.4229(6) 0.7543(16) 0.030(4) Uani 1 1 d . . . . .
H23 H 0.4804 0.4569 0.7977 0.036 Uiso 1 1 calc R . . . .
C27 C 0.5639(6) 0.4605(7) 0.3309(18) 0.037(4) Uani 1 1 d . . . . .
H27 H 0.5887 0.4985 0.3435 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3270(6) 0.2433(6) 0.621(2) 0.036(4) Uani 1 1 d . . . . .
C47 C 0.5811(7) 0.5886(6) 0.6450(18) 0.043(5) Uani 1 1 d . . . . .
H47 H 0.5712 0.6160 0.6576 0.052 Uiso 1 1 calc R . . . .
C1S C 0.109(8) 0.013(8) 0.578(9) 0.13(7) Uiso 0.1667 1 d D . P A -1
H1SA H 0.0719 -0.0091 0.5453 0.191 Uiso 0.1667 1 d R . P A -1
H1SB H 0.1287 -0.0079 0.5700 0.191 Uiso 0.1667 1 d R . P A -1
H1SC H 0.1289 0.0469 0.5270 0.191 Uiso 0.1667 1 d R . P A -1
C3S C 0.075(4) -0.027(3) 0.767(9) 0.077(15) Uiso 0.1667 1 d . U P A -1
H3S H 0.0638 -0.0569 0.7102 0.093 Uiso 0.1667 1 calc R . P A -1
C2S C 0.110(4) 0.026(4) 0.722(7) 0.077(15) Uiso 0.1667 1 d DG U P A -1
C7S C 0.127(3) 0.071(3) 0.806(10) 0.077(15) Uiso 0.1667 1 d G U P A -1
H7S H 0.1504 0.1071 0.7754 0.093 Uiso 0.1667 1 calc R . P A -1
C6S C 0.108(4) 0.062(3) 0.934(9) 0.077(15) Uiso 0.1667 1 d G U P A -1
H6S H 0.1196 0.0927 0.9911 0.092 Uiso 0.1667 1 calc R . P A -1
C5S C 0.073(4) 0.009(4) 0.979(7) 0.077(15) Uiso 0.1667 1 d G U P A -1
H5S H 0.0610 0.0035 1.0663 0.093 Uiso 0.1667 1 calc R . P A -1
C4S C 0.057(3) -0.035(3) 0.895(10) 0.078(15) Uiso 0.1667 1 d G U P A -1
H4S H 0.0331 -0.0713 0.9259 0.093 Uiso 0.1667 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.099(10) . ?
Zn1 N3 2.082(13) . ?
Zn1 N2 2.065(13) . ?
Zn1 N1 2.070(15) . ?
Zn1 N4 2.069(14) . ?
P1 O1 1.493(11) . ?
P1 C2 1.820(16) . ?
P1 C1 1.777(17) . ?
P1 C5 1.817(17) . ?
N3 C21 1.38(2) . ?
N3 C24 1.390(18) . ?
N2 C16 1.36(2) . ?
N2 C19 1.38(2) . ?
N1 C14 1.383(18) . ?
N1 C11 1.37(2) . ?
N4 C26 1.355(18) . ?
N4 C29 1.41(2) . ?
C35 C34 1.44(3) . ?
C35 C36 1.41(3) . ?
C7 C8 1.40(3) . ?
C7 C6 1.37(3) . ?
C45 C44 1.37(2) . ?
C45 C46 1.35(2) . ?
C30 C49 1.50(2) . ?
C30 C11 1.40(2) . ?
C30 C29 1.40(2) . ?
C50 C49 1.39(2) . ?
C50 C51 1.39(3) . ?
C14 C13 1.47(2) . ?
C14 C15 1.40(2) . ?
C3 C4 1.53(2) . ?
C3 C2 1.51(2) . ?
C37 C42 1.40(2) . ?
C37 C38 1.40(3) . ?
C37 C20 1.51(2) . ?
C8 C9 1.33(2) . ?
C41 C42 1.39(2) . ?
C41 C40 1.38(3) . ?
C21 C22 1.45(2) . ?
C21 C20 1.35(2) . ?
C54 C49 1.39(2) . ?
C54 C53 1.43(2) . ?
C48 C43 1.36(2) . ?
C48 C47 1.38(2) . ?
C26 C25 1.40(2) . ?
C26 C27 1.47(2) . ?
C28 C29 1.45(2) . ?
C28 C27 1.34(2) . ?
C39 C38 1.42(3) . ?
C39 C40 1.38(3) . ?
C43 C25 1.49(2) . ?
C43 C44 1.37(2) . ?
C52 C51 1.41(3) . ?
C52 C53 1.37(2) . ?
C12 C13 1.33(2) . ?
C12 C11 1.46(2) . ?
C33 C34 1.34(3) . ?
C33 C32 1.34(3) . ?
C24 C25 1.39(2) . ?
C24 C23 1.48(2) . ?
C16 C17 1.43(2) . ?
C16 C15 1.40(2) . ?
C31 C15 1.50(2) . ?
C31 C36 1.35(3) . ?
C31 C32 1.38(2) . ?
C17 C18 1.37(3) . ?
C18 C19 1.45(2) . ?
C9 C10 1.39(2) . ?
C22 C23 1.37(2) . ?
C5 C10 1.40(2) . ?
C5 C6 1.37(2) . ?
C20 C19 1.39(2) . ?
C46 C47 1.40(2) . ?
C1S C2S 1.53(3) . ?
C3S C2S 1.3900 . ?
C3S C4S 1.3900 . ?
C2S C7S 1.3900 . ?
C7S C6S 1.3900 . ?
C6S C5S 1.3900 . ?
C5S C4S 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 O1 98.9(5) . . ?
N2 Zn1 O1 98.9(5) . . ?
N2 Zn1 N3 88.7(5) . . ?
N2 Zn1 N1 87.1(5) . . ?
N2 Zn1 N4 160.1(5) . . ?
N1 Zn1 O1 101.2(5) . . ?
N1 Zn1 N3 159.8(5) . . ?
N4 Zn1 O1 100.9(5) . . ?
N4 Zn1 N3 88.3(5) . . ?
N4 Zn1 N1 89.0(5) . . ?
O1 P1 C2 113.0(7) . . ?
O1 P1 C1 114.2(8) . . ?
O1 P1 C5 111.9(8) . . ?
C1 P1 C2 104.2(9) . . ?
C1 P1 C5 106.9(9) . . ?
C5 P1 C2 105.9(7) . . ?
P1 O1 Zn1 138.3(7) . . ?
C21 N3 Zn1 125.4(10) . . ?
C21 N3 C24 107.9(14) . . ?
C24 N3 Zn1 125.1(10) . . ?
C16 N2 Zn1 127.4(11) . . ?
C16 N2 C19 106.6(13) . . ?
C19 N2 Zn1 123.9(11) . . ?
C14 N1 Zn1 126.4(12) . . ?
C11 N1 Zn1 126.5(10) . . ?
C11 N1 C14 105.7(14) . . ?
C26 N4 Zn1 126.5(11) . . ?
C26 N4 C29 107.8(14) . . ?
C29 N4 Zn1 125.7(11) . . ?
C36 C35 C34 113(2) . . ?
C6 C7 C8 121.7(18) . . ?
C46 C45 C44 120.8(16) . . ?
C11 C30 C49 120.2(15) . . ?
C29 C30 C49 114.1(14) . . ?
C29 C30 C11 125.6(17) . . ?
C49 C50 C51 120.3(17) . . ?
N1 C14 C13 110.1(14) . . ?
N1 C14 C15 125.0(15) . . ?
C15 C14 C13 124.9(14) . . ?
C2 C3 C4 111.4(14) . . ?
C42 C37 C20 121.6(16) . . ?
C38 C37 C42 117.7(16) . . ?
C38 C37 C20 120.6(15) . . ?
C9 C8 C7 119(2) . . ?
C40 C41 C42 119.0(17) . . ?
N3 C21 C22 108.8(14) . . ?
C20 C21 N3 124.8(16) . . ?
C20 C21 C22 126.4(16) . . ?
C49 C54 C53 120.7(16) . . ?
C43 C48 C47 122.1(15) . . ?
N4 C26 C25 127.6(15) . . ?
N4 C26 C27 108.8(15) . . ?
C25 C26 C27 123.6(14) . . ?
C50 C49 C30 121.0(16) . . ?
C50 C49 C54 119.3(16) . . ?
C54 C49 C30 119.7(14) . . ?
C27 C28 C29 107.9(16) . . ?
C40 C39 C38 120.6(19) . . ?
C48 C43 C25 121.9(14) . . ?
C48 C43 C44 117.7(14) . . ?
C44 C43 C25 120.5(13) . . ?
C53 C52 C51 119.8(19) . . ?
C13 C12 C11 107.9(17) . . ?
C34 C33 C32 121(2) . . ?
N3 C24 C25 126.4(16) . . ?
N3 C24 C23 108.7(13) . . ?
C25 C24 C23 124.8(13) . . ?
C26 C25 C43 116.2(14) . . ?
C24 C25 C26 123.5(14) . . ?
C24 C25 C43 120.3(14) . . ?
C12 C13 C14 106.3(15) . . ?
C50 C51 C52 120.6(17) . . ?
C41 C42 C37 122.5(18) . . ?
N1 C11 C30 125.2(15) . . ?
N1 C11 C12 109.9(14) . . ?
C30 C11 C12 124.6(16) . . ?
N2 C16 C17 111.9(16) . . ?
N2 C16 C15 124.4(15) . . ?
C15 C16 C17 123.7(16) . . ?
C45 C44 C43 121.3(15) . . ?
C36 C31 C15 121.1(16) . . ?
C36 C31 C32 119.6(18) . . ?
C32 C31 C15 119.2(16) . . ?
C33 C34 C35 122.4(19) . . ?
C18 C17 C16 104.5(15) . . ?
C14 C15 C31 115.0(16) . . ?
C16 C15 C14 125.6(15) . . ?
C16 C15 C31 119.3(16) . . ?
N4 C29 C28 108.0(14) . . ?
C30 C29 N4 125.6(15) . . ?
C30 C29 C28 126.3(16) . . ?
C17 C18 C19 109.2(17) . . ?
C3 C2 P1 113.9(12) . . ?
C37 C38 C39 119.7(17) . . ?
C39 C40 C41 120.5(18) . . ?
C8 C9 C10 121(2) . . ?
C23 C22 C21 108.5(16) . . ?
C52 C53 C54 119.2(18) . . ?
C31 C36 C35 123(2) . . ?
C10 C5 P1 117.8(13) . . ?
C6 C5 P1 122.7(14) . . ?
C6 C5 C10 119.2(16) . . ?
C21 C20 C37 116.2(15) . . ?
C21 C20 C19 127.4(17) . . ?
C19 C20 C37 116.4(15) . . ?
C9 C10 C5 119.7(16) . . ?
C7 C6 C5 119.3(17) . . ?
C45 C46 C47 119.5(17) . . ?
C33 C32 C31 120(2) . . ?
C22 C23 C24 106.1(14) . . ?
C28 C27 C26 107.4(14) . . ?
N2 C19 C18 107.7(16) . . ?
N2 C19 C20 126.3(15) . . ?
C20 C19 C18 125.9(18) . . ?
C48 C47 C46 118.5(15) . . ?
C2S C3S C4S 120.0 . . ?
C3S C2S C1S 98(10) . . ?
C3S C2S C7S 120.0 . . ?
C7S C2S C1S 141(10) . . ?
C6S C7S C2S 120.0 . . ?
C7S C6S C5S 120.00(6) . . ?
C4S C5S C6S 120.0 . . ?
C5S C4S C3S 120.0 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id DC-102
_olex2_submission_special_instructions 'No special instructions were received'
