# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1984670'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H47 N7 O8 P2 Zn2, 12.5(H2 O)'
_chemical_formula_sum            'C43 H72 N7 O20.50 P2 Zn2'
_chemical_formula_weight         1207.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6466(11)
_cell_length_b                   14.0282(7)
_cell_length_c                   16.2009(9)
_cell_angle_alpha                91.859(4)
_cell_angle_beta                 96.471(5)
_cell_angle_gamma                117.397(7)
_cell_volume                     2723.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4583
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      73.7940

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1266
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    2.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            15864
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         73.972
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             10425
_reflns_number_gt                7550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10425
_refine_ls_number_parameters     568
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58399(3) 0.25901(3) 0.20719(2) 0.02856(10) Uani 1 1 d . . . . .
Zn2 Zn 0.74532(3) 0.55216(3) 0.22964(2) 0.02993(10) Uani 1 1 d . . . . .
O1 O 0.59983(17) 0.41295(17) 0.24152(13) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.5154(3) 0.4203(2) 0.26955(19) 0.0293(6) Uani 1 1 d . . . . .
C3 C 0.5319(3) 0.4818(2) 0.34555(19) 0.0307(6) Uani 1 1 d . . . . .
C4 C 0.4420(3) 0.4867(3) 0.3747(2) 0.0347(6) Uani 1 1 d . . . . .
H4A H 0.454306 0.527907 0.426047 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3340(3) 0.4325(3) 0.3304(2) 0.0374(7) Uani 1 1 d . . . . .
C6 C 0.3185(3) 0.3728(3) 0.2553(2) 0.0364(7) Uani 1 1 d . . . . .
H6A H 0.245853 0.336058 0.224148 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4063(3) 0.3655(2) 0.2245(2) 0.0321(6) Uani 1 1 d . . . . .
C8 C 0.6479(3) 0.5419(3) 0.39311(19) 0.0331(6) Uani 1 1 d . . . . .
H8A H 0.645210 0.575013 0.447131 0.040 Uiso 1 1 calc R U . . .
H8B H 0.677667 0.490551 0.404929 0.040 Uiso 1 1 calc R U . . .
N9 N 0.7229(2) 0.6268(2) 0.34538(16) 0.0321(5) Uani 1 1 d . . . . .
C10 C 0.8351(3) 0.6863(3) 0.3918(2) 0.0416(8) Uani 1 1 d . . . . .
H10A H 0.857240 0.635102 0.418217 0.050 Uiso 1 1 calc R U . . .
H10B H 0.835505 0.736167 0.436659 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9177(3) 0.7495(3) 0.3355(2) 0.0403(7) Uani 1 1 d . . . . .
C12 C 1.0134(3) 0.8449(3) 0.3638(3) 0.0523(10) Uani 1 1 d . . . . .
H12A H 1.028083 0.874139 0.420215 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0867(4) 0.8963(3) 0.3089(4) 0.0637(12) Uani 1 1 d . . . . .
H13A H 1.152827 0.961702 0.326990 0.076 Uiso 1 1 calc R U . . .
C14 C 1.0632(4) 0.8521(3) 0.2274(3) 0.0614(11) Uani 1 1 d . . . . .
H14A H 1.112057 0.886744 0.188187 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9663(3) 0.7559(3) 0.2041(3) 0.0486(9) Uani 1 1 d . . . . .
H15A H 0.950363 0.724539 0.148212 0.058 Uiso 1 1 calc R U . . .
N16 N 0.8955(2) 0.7062(2) 0.2565(2) 0.0396(6) Uani 1 1 d . . . . .
C17 C 0.6781(3) 0.7012(3) 0.3219(2) 0.0344(6) Uani 1 1 d . . . . .
H17A H 0.741057 0.773841 0.319847 0.041 Uiso 1 1 calc R U . . .
H17B H 0.635192 0.706701 0.365594 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6037(3) 0.6664(2) 0.23875(19) 0.0332(6) Uani 1 1 d . . . . .
C19 C 0.5113(3) 0.6834(3) 0.2234(2) 0.0394(7) Uani 1 1 d . . . . .
H19A H 0.490562 0.715261 0.266312 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4502(3) 0.6535(3) 0.1449(2) 0.0452(8) Uani 1 1 d . . . . .
H20A H 0.384936 0.661863 0.133313 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4849(3) 0.6110(3) 0.0832(2) 0.0482(9) Uani 1 1 d . . . . .
H21A H 0.446020 0.593034 0.027926 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5768(3) 0.5953(3) 0.1030(2) 0.0438(8) Uani 1 1 d . . . . .
H22A H 0.598932 0.563906 0.060728 0.053 Uiso 1 1 calc R U . . .
N23 N 0.6368(2) 0.6223(2) 0.17975(17) 0.0340(6) Uani 1 1 d . . . . .
C24 C 0.3870(3) 0.2967(3) 0.1452(2) 0.0334(6) Uani 1 1 d . . . . .
H24A H 0.309707 0.271355 0.117281 0.040 Uiso 1 1 calc R U . . .
H24B H 0.438539 0.340410 0.106976 0.040 Uiso 1 1 calc R U . . .
N25 N 0.4050(2) 0.2029(2) 0.16219(16) 0.0317(5) Uani 1 1 d . . . . .
C26 C 0.3816(3) 0.1326(3) 0.0847(2) 0.0363(7) Uani 1 1 d . . . . .
H26A H 0.414995 0.177699 0.039662 0.044 Uiso 1 1 calc R U . . .
H26B H 0.299978 0.091710 0.067186 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4285(3) 0.0552(3) 0.0978(2) 0.0352(7) Uani 1 1 d . . . . .
C28 C 0.3775(3) -0.0491(3) 0.0576(2) 0.0437(8) Uani 1 1 d . . . . .
H28A H 0.307180 -0.076347 0.023393 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4304(4) -0.1121(3) 0.0681(2) 0.0471(9) Uani 1 1 d . . . . .
H29A H 0.397424 -0.182867 0.040462 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5310(3) -0.0720(3) 0.1188(2) 0.0444(8) Uani 1 1 d . . . . .
H30A H 0.568817 -0.114153 0.126246 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5769(3) 0.0316(3) 0.1590(2) 0.0389(7) Uani 1 1 d . . . . .
H31A H 0.646132 0.058964 0.194731 0.047 Uiso 1 1 calc R U . . .
N32 N 0.5264(2) 0.0941(2) 0.14896(17) 0.0339(6) Uani 1 1 d . . . . .
C33 C 0.3380(3) 0.1398(3) 0.2258(2) 0.0360(7) Uani 1 1 d . . . . .
H33A H 0.319463 0.063106 0.214776 0.043 Uiso 1 1 calc R U . . .
H33B H 0.267180 0.144035 0.221170 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3994(3) 0.1807(2) 0.3131(2) 0.0342(6) Uani 1 1 d . . . . .
C35 C 0.3445(3) 0.1800(3) 0.3803(2) 0.0466(8) Uani 1 1 d . . . . .
H35A H 0.266705 0.157911 0.372257 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4049(4) 0.2119(4) 0.4585(3) 0.0551(10) Uani 1 1 d . . . . .
H36A H 0.368839 0.211220 0.505516 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5183(4) 0.2453(3) 0.4692(2) 0.0522(9) Uani 1 1 d . . . . .
H37A H 0.561025 0.267111 0.523261 0.063 Uiso 1 1 calc R U . . .
C38 C 0.5679(3) 0.2459(3) 0.3992(2) 0.0389(7) Uani 1 1 d . . . . .
H38A H 0.646076 0.270530 0.405647 0.047 Uiso 1 1 calc R U . . .
N39 N 0.5094(2) 0.2132(2) 0.32278(16) 0.0326(5) Uani 1 1 d . . . . .
C40 C 0.2380(3) 0.4419(3) 0.3614(2) 0.0427(8) Uani 1 1 d . . . . .
H40A H 0.252764 0.456962 0.422897 0.051 Uiso 1 1 calc R U . . .
H40B H 0.168440 0.373101 0.346628 0.051 Uiso 1 1 calc R U . . .
C41 C 0.2246(3) 0.5326(3) 0.3217(2) 0.0386(7) Uani 1 1 d . . . . .
H41A H 0.295464 0.600496 0.334753 0.046 Uiso 1 1 calc R U . . .
H41B H 0.207843 0.516041 0.260330 0.046 Uiso 1 1 calc R U . . .
N42 N 0.1328(2) 0.5476(2) 0.35279(14) 0.0375(6) Uani 1 1 d D . . . .
H42A H 0.0697(5) 0.4870(5) 0.3334(9) 0.066(15) Uiso 1 1 d D . . . .
H42B H 0.140(2) 0.559(2) 0.40864(18) 0.047(12) Uiso 1 1 d D . . . .
C43 C 0.1202(3) 0.6403(3) 0.3180(3) 0.0458(8) Uani 1 1 d . . . . .
H43A H 0.104371 0.627449 0.256349 0.055 Uiso 1 1 calc R U . . .
H43B H 0.055770 0.643226 0.338169 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2225(3) 0.7468(3) 0.3425(2) 0.0398(7) Uani 1 1 d . . . . .
C45 C 0.2945(4) 0.7960(4) 0.2854(3) 0.0546(10) Uani 1 1 d . . . . .
H45A H 0.280532 0.761966 0.230661 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3877(4) 0.8962(4) 0.3091(4) 0.0710(14) Uani 1 1 d . . . . .
H46A H 0.438256 0.929500 0.270614 0.085 Uiso 1 1 calc R U . . .
C47 C 0.4068(4) 0.9463(4) 0.3867(4) 0.0689(14) Uani 1 1 d . . . . .
H47A H 0.469401 1.015363 0.401627 0.083 Uiso 1 1 calc R U . . .
C48 C 0.3370(5) 0.8984(4) 0.4429(3) 0.0643(12) Uani 1 1 d . . . . .
H48A H 0.351299 0.933720 0.497194 0.077 Uiso 1 1 calc R U . . .
C49 C 0.2455(4) 0.7989(3) 0.4220(2) 0.0496(9) Uani 1 1 d . . . . .
H49A H 0.197781 0.765659 0.462189 0.060 Uiso 1 1 calc R U . . .
C50 C 0.8582(3) 0.3835(3) 0.1481(2) 0.0388(7) Uani 1 1 d . . . . .
P51 P 0.84157(6) 0.37992(6) 0.25950(5) 0.03472(18) Uani 1 1 d . . . . .
O52 O 0.73261(19) 0.27797(18) 0.26461(15) 0.0366(5) Uani 1 1 d . . . . .
O53 O 0.83993(18) 0.48262(18) 0.29065(14) 0.0354(5) Uani 1 1 d . . . . .
O54 O 0.9414(2) 0.3710(2) 0.30455(18) 0.0477(6) Uani 1 1 d . . . . .
P55 P 0.75042(7) 0.40444(7) 0.08473(5) 0.03345(17) Uani 1 1 d . . . . .
O56 O 0.7672(2) 0.51658(19) 0.11294(14) 0.0361(5) Uani 1 1 d . . . . .
O57 O 0.63888(18) 0.31236(18) 0.09549(13) 0.0339(5) Uani 1 1 d . . . . .
O58 O 0.7712(2) 0.3996(2) -0.00684(16) 0.0482(6) Uani 1 1 d . . . . .
O59 O 0.9674(2) 0.4726(2) 0.1415(2) 0.0572(7) Uani 1 1 d . . . . .
C60 C 0.8531(3) 0.2795(3) 0.1154(3) 0.0531(10) Uani 1 1 d . . . . .
H60A H 0.779207 0.219679 0.118523 0.080 Uiso 1 1 calc R U . . .
H60B H 0.910083 0.267558 0.149067 0.080 Uiso 1 1 calc R U . . .
H60C H 0.866844 0.283567 0.057164 0.080 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 O52 2.028(2) . ?
Zn1 O57 2.067(2) . ?
Zn1 O1 2.118(2) . ?
Zn1 N39 2.205(3) . ?
Zn1 N32 2.208(3) . ?
Zn1 N25 2.216(3) . ?
Zn2 O56 2.029(2) . ?
Zn2 O1 2.082(2) . ?
Zn2 O53 2.128(2) . ?
Zn2 N16 2.173(3) . ?
Zn2 N23 2.223(3) . ?
Zn2 N9 2.236(3) . ?
O1 C2 1.331(4) . ?
C2 C3 1.414(4) . ?
C2 C7 1.416(4) . ?
C3 C4 1.392(5) . ?
C3 C8 1.505(4) . ?
C4 C5 1.400(5) . ?
C5 C6 1.392(5) . ?
C5 C40 1.513(5) . ?
C6 C7 1.393(5) . ?
C7 C24 1.505(4) . ?
C8 N9 1.477(4) . ?
N9 C10 1.460(4) . ?
N9 C17 1.473(4) . ?
C10 C11 1.501(6) . ?
C11 N16 1.339(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.375(7) . ?
C13 C14 1.378(8) . ?
C14 C15 1.387(6) . ?
C15 N16 1.320(5) . ?
C17 C18 1.510(4) . ?
C18 N23 1.347(4) . ?
C18 C19 1.385(5) . ?
C19 C20 1.376(5) . ?
C20 C21 1.381(6) . ?
C21 C22 1.376(6) . ?
C22 N23 1.347(5) . ?
C24 N25 1.474(4) . ?
N25 C26 1.479(4) . ?
N25 C33 1.486(4) . ?
C26 C27 1.504(5) . ?
C27 N32 1.349(4) . ?
C27 C28 1.396(4) . ?
C28 C29 1.379(6) . ?
C29 C30 1.371(6) . ?
C30 C31 1.391(5) . ?
C31 N32 1.347(5) . ?
C33 C34 1.506(5) . ?
C34 N39 1.340(4) . ?
C34 C35 1.389(5) . ?
C35 C36 1.368(6) . ?
C36 C37 1.383(7) . ?
C37 C38 1.383(5) . ?
C38 N39 1.336(4) . ?
C40 C41 1.519(5) . ?
C41 N42 1.498(4) . ?
N42 C43 1.507(5) . ?
C43 C44 1.502(5) . ?
C44 C45 1.385(6) . ?
C44 C49 1.388(5) . ?
C45 C46 1.397(7) . ?
C46 C47 1.357(8) . ?
C47 C48 1.355(8) . ?
C48 C49 1.374(6) . ?
C50 O59 1.457(4) . ?
C50 C60 1.504(5) . ?
C50 P55 1.838(4) . ?
C50 P51 1.844(4) . ?
P51 O53 1.522(2) . ?
P51 O54 1.530(2) . ?
P51 O52 1.530(2) . ?
P55 O57 1.510(2) . ?
P55 O56 1.528(2) . ?
P55 O58 1.546(3) . ?

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
O52 Zn1 O57 95.85(9) . . ?
O52 Zn1 O1 99.81(9) . . ?
O57 Zn1 O1 89.17(9) . . ?
O52 Zn1 N39 91.12(10) . . ?
O57 Zn1 N39 171.59(10) . . ?
O1 Zn1 N39 85.00(9) . . ?
O52 Zn1 N32 95.84(10) . . ?
O57 Zn1 N32 86.71(10) . . ?
O1 Zn1 N32 164.15(9) . . ?
N39 Zn1 N32 97.28(10) . . ?
O52 Zn1 N25 165.77(10) . . ?
O57 Zn1 N25 95.67(9) . . ?
O1 Zn1 N25 88.69(9) . . ?
N39 Zn1 N25 78.17(10) . . ?
N32 Zn1 N25 76.52(10) . . ?
O56 Zn2 O1 99.75(9) . . ?
O56 Zn2 O53 94.90(9) . . ?
O1 Zn2 O53 89.19(9) . . ?
O56 Zn2 N16 97.20(11) . . ?
O1 Zn2 N16 162.85(10) . . ?
O53 Zn2 N16 86.81(10) . . ?
O56 Zn2 N23 91.54(10) . . ?
O1 Zn2 N23 87.21(9) . . ?
O53 Zn2 N23 173.08(10) . . ?
N16 Zn2 N23 94.92(11) . . ?
O56 Zn2 N9 166.21(10) . . ?
O1 Zn2 N9 88.23(9) . . ?
O53 Zn2 N9 96.45(9) . . ?
N16 Zn2 N9 75.68(11) . . ?
N23 Zn2 N9 77.54(10) . . ?
C2 O1 Zn2 120.05(18) . . ?
C2 O1 Zn1 119.56(18) . . ?
Zn2 O1 Zn1 120.39(10) . . ?
O1 C2 C3 120.9(3) . . ?
O1 C2 C7 120.8(3) . . ?
C3 C2 C7 118.3(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 C8 121.3(3) . . ?
C2 C3 C8 118.7(3) . . ?
C3 C4 C5 121.8(3) . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C40 121.0(3) . . ?
C4 C5 C40 121.1(3) . . ?
C5 C6 C7 121.9(3) . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 C24 121.1(3) . . ?
C2 C7 C24 118.7(3) . . ?
N9 C8 C3 111.2(2) . . ?
C10 N9 C17 110.4(3) . . ?
C10 N9 C8 111.4(3) . . ?
C17 N9 C8 111.2(3) . . ?
C10 N9 Zn2 104.6(2) . . ?
C17 N9 Zn2 109.05(18) . . ?
C8 N9 Zn2 110.02(18) . . ?
N9 C10 C11 111.1(3) . . ?
N16 C11 C12 121.7(4) . . ?
N16 C11 C10 115.9(3) . . ?
C12 C11 C10 122.4(3) . . ?
C13 C12 C11 118.9(4) . . ?
C12 C13 C14 119.3(4) . . ?
C13 C14 C15 118.4(4) . . ?
N16 C15 C14 122.6(4) . . ?
C15 N16 C11 119.1(3) . . ?
C15 N16 Zn2 126.3(3) . . ?
C11 N16 Zn2 114.5(2) . . ?
N9 C17 C18 113.2(2) . . ?
N23 C18 C19 122.7(3) . . ?
N23 C18 C17 115.1(3) . . ?
C19 C18 C17 122.1(3) . . ?
C20 C19 C18 118.7(3) . . ?
C19 C20 C21 119.2(4) . . ?
C22 C21 C20 119.0(3) . . ?
N23 C22 C21 122.8(3) . . ?
C22 N23 C18 117.5(3) . . ?
C22 N23 Zn2 124.7(2) . . ?
C18 N23 Zn2 114.3(2) . . ?
N25 C24 C7 111.1(3) . . ?
C24 N25 C26 111.2(3) . . ?
C24 N25 C33 112.0(3) . . ?
C26 N25 C33 110.5(2) . . ?
C24 N25 Zn1 109.34(18) . . ?
C26 N25 Zn1 104.49(19) . . ?
C33 N25 Zn1 108.89(19) . . ?
N25 C26 C27 110.9(3) . . ?
N32 C27 C28 121.4(3) . . ?
N32 C27 C26 115.6(3) . . ?
C28 C27 C26 122.9(3) . . ?
C29 C28 C27 119.2(3) . . ?
C30 C29 C28 119.5(3) . . ?
C29 C30 C31 119.0(4) . . ?
N32 C31 C30 122.1(3) . . ?
C31 N32 C27 118.8(3) . . ?
C31 N32 Zn1 127.9(2) . . ?
C27 N32 Zn1 113.4(2) . . ?
N25 C33 C34 111.9(3) . . ?
N39 C34 C35 121.8(3) . . ?
N39 C34 C33 116.2(3) . . ?
C35 C34 C33 121.9(3) . . ?
C36 C35 C34 118.5(4) . . ?
C35 C36 C37 120.2(4) . . ?
C36 C37 C38 118.2(4) . . ?
N39 C38 C37 122.1(4) . . ?
C38 N39 C34 119.2(3) . . ?
C38 N39 Zn1 123.7(2) . . ?
C34 N39 Zn1 113.8(2) . . ?
C5 C40 C41 109.3(3) . . ?
N42 C41 C40 111.3(3) . . ?
C41 N42 C43 113.0(3) . . ?
C44 C43 N42 112.6(3) . . ?
C45 C44 C49 118.7(4) . . ?
C45 C44 C43 120.4(4) . . ?
C49 C44 C43 120.8(4) . . ?
C44 C45 C46 119.4(4) . . ?
C47 C46 C45 120.6(5) . . ?
C48 C47 C46 120.2(4) . . ?
C47 C48 C49 120.6(4) . . ?
C48 C49 C44 120.5(4) . . ?
O59 C50 C60 109.4(3) . . ?
O59 C50 P55 109.0(3) . . ?
C60 C50 P55 109.0(3) . . ?
O59 C50 P51 107.5(2) . . ?
C60 C50 P51 109.7(3) . . ?
P55 C50 P51 112.22(17) . . ?
O53 P51 O54 111.49(14) . . ?
O53 P51 O52 113.01(14) . . ?
O54 P51 O52 110.80(14) . . ?
O53 P51 C50 109.31(15) . . ?
O54 P51 C50 106.12(16) . . ?
O52 P51 C50 105.71(14) . . ?
P51 O52 Zn1 121.53(13) . . ?
P51 O53 Zn2 125.97(13) . . ?
O57 P55 O56 115.08(13) . . ?
O57 P55 O58 110.10(14) . . ?
O56 P55 O58 110.23(15) . . ?
O57 P55 C50 107.20(15) . . ?
O56 P55 C50 107.42(14) . . ?
O58 P55 C50 106.36(16) . . ?
P55 O56 Zn2 121.23(14) . . ?
P55 O57 Zn1 126.52(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N42 H42A O54 0.9000(1) 1.754(4) 2.651(3) 174.2(14) 1_455 yes

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.072


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1984671'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C45 H53 N8 O8 P2 Zn2, B F4, 0.5(C7 H8), 8(H2 O), 1.5(C H4 O)'
_chemical_formula_sum            'C50 H79 B F4 N8 O17.50 P2 Zn2'
_chemical_formula_weight         1351.70

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3489(3)
_cell_length_b                   13.7028(5)
_cell_length_c                   18.1556(8)
_cell_angle_alpha                90.414(3)
_cell_angle_beta                 93.300(3)
_cell_angle_gamma                100.305(3)
_cell_volume                     3017.13(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6239
_cell_measurement_theta_min      4.0390
_cell_measurement_theta_max      72.6440

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.229
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
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   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            17430
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.645
_diffrn_reflns_theta_max         73.793
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11520
_reflns_number_gt                8585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1117P)²+0.2150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11520
_refine_ls_number_parameters     757
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.56344(4) 0.30142(3) 0.27281(3) 0.03614(14) Uani 1 1 d . . . . .
Zn2 Zn 0.26575(4) 0.22921(3) 0.27128(3) 0.03501(14) Uani 1 1 d . . . . .
O1 O 0.4030(2) 0.33248(18) 0.24822(14) 0.0374(5) Uani 1 1 d . . . . .
C2 C 0.3899(3) 0.4215(3) 0.2240(2) 0.0372(7) Uani 1 1 d . . . . .
C3 C 0.3185(3) 0.4304(3) 0.1621(2) 0.0389(7) Uani 1 1 d . . . . .
C4 C 0.3077(3) 0.5249(3) 0.1375(2) 0.0433(8) Uani 1 1 d . . . . .
H4 H 0.258867 0.530561 0.095953 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3654(3) 0.6096(3) 0.1714(2) 0.0455(9) Uani 1 1 d . . . . .
C6 C 0.4338(3) 0.6004(3) 0.2331(2) 0.0453(9) Uani 1 1 d . . . . .
H6 H 0.472911 0.658778 0.257616 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4471(3) 0.5085(3) 0.2604(2) 0.0415(8) Uani 1 1 d . . . . .
C8 C 0.2530(3) 0.3392(3) 0.1251(2) 0.0397(8) Uani 1 1 d . . . . .
H8AA H 0.303290 0.294738 0.110454 0.048 Uiso 1 1 calc R U . . .
H8BA H 0.213309 0.357768 0.079867 0.048 Uiso 1 1 calc R U . . .
N9 N 0.1717(3) 0.2857(2) 0.17559(17) 0.0370(6) Uani 1 1 d . . . . .
C10 C 0.1050(3) 0.1963(3) 0.1399(2) 0.0417(8) Uani 1 1 d . . . . .
H10A H 0.152643 0.161100 0.111429 0.050 Uiso 1 1 calc R U . . .
H10B H 0.047964 0.215570 0.105204 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0505(3) 0.1285(3) 0.1970(2) 0.0416(8) Uani 1 1 d . . . . .
C12 C -0.0543(4) 0.0729(3) 0.1853(3) 0.0527(10) Uani 1 1 d . . . . .
H12A H -0.097844 0.079840 0.141461 0.063 Uiso 1 1 calc R U . . .
C13 C -0.0945(4) 0.0065(4) 0.2391(3) 0.0609(12) Uani 1 1 d . . . . .
H13A H -0.166229 -0.032416 0.231953 0.073 Uiso 1 1 calc R U . . .
C14 C -0.0318(4) -0.0029(3) 0.3017(3) 0.0568(11) Uani 1 1 d . . . . .
H14A H -0.057085 -0.050378 0.337613 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0707(4) 0.0591(3) 0.3116(3) 0.0485(9) Uani 1 1 d . . . . .
H15A H 0.114031 0.055058 0.356011 0.058 Uiso 1 1 calc R U . . .
N16 N 0.1102(3) 0.1240(2) 0.26086(19) 0.0409(7) Uani 1 1 d . . . . .
C17 C 0.0988(3) 0.3512(3) 0.2026(2) 0.0406(8) Uani 1 1 d . . . . .
H17A H 0.025272 0.311083 0.209840 0.049 Uiso 1 1 calc R U . . .
H17B H 0.089496 0.401140 0.164751 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1437(3) 0.4035(3) 0.2739(2) 0.0416(8) Uani 1 1 d . . . . .
C19 C 0.1207(4) 0.4962(4) 0.2921(3) 0.0569(11) Uani 1 1 d . . . . .
H19A H 0.078740 0.529840 0.258637 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1604(5) 0.5380(4) 0.3600(3) 0.0662(14) Uani 1 1 d . . . . .
H20A H 0.145328 0.600859 0.374196 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2219(5) 0.4883(4) 0.4070(3) 0.0623(12) Uani 1 1 d . . . . .
H21A H 0.250671 0.516685 0.453491 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2409(4) 0.3972(3) 0.3856(2) 0.0484(9) Uani 1 1 d . . . . .
H22A H 0.283920 0.363076 0.417936 0.058 Uiso 1 1 calc R U . . .
N23 N 0.2009(3) 0.3542(2) 0.32024(17) 0.0410(7) Uani 1 1 d . . . . .
C24 C 0.5191(3) 0.5003(3) 0.3279(2) 0.0463(9) Uani 1 1 d . . . . .
H24A H 0.476120 0.458052 0.363888 0.056 Uiso 1 1 calc R U . . .
H24B H 0.543644 0.566955 0.350697 0.056 Uiso 1 1 calc R U . . .
N25 N 0.6183(3) 0.4568(2) 0.31115(18) 0.0411(7) Uani 1 1 d . . . . .
C26 C 0.6872(3) 0.4524(3) 0.3789(2) 0.0472(9) Uani 1 1 d . . . . .
H26A H 0.640204 0.427090 0.419433 0.057 Uiso 1 1 calc R U . . .
H26B H 0.726888 0.519827 0.393038 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7699(3) 0.3845(3) 0.3670(2) 0.0424(8) Uani 1 1 d . . . . .
C28 C 0.8679(4) 0.3936(4) 0.4101(2) 0.0516(10) Uani 1 1 d . . . . .
H28A H 0.887024 0.444789 0.446540 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9373(4) 0.3266(4) 0.3987(3) 0.0569(11) Uani 1 1 d . . . . .
H29A H 1.004048 0.329846 0.428145 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9073(4) 0.2550(4) 0.3437(3) 0.0553(11) Uani 1 1 d . . . . .
H30A H 0.953738 0.208558 0.334554 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8102(3) 0.2516(3) 0.3026(2) 0.0471(9) Uani 1 1 d . . . . .
H31A H 0.791265 0.203269 0.264009 0.057 Uiso 1 1 calc R U . . .
N32 N 0.7407(3) 0.3144(2) 0.31500(19) 0.0424(7) Uani 1 1 d . . . . .
C33 C 0.6802(3) 0.5124(3) 0.2533(3) 0.0477(9) Uani 1 1 d . . . . .
H33A H 0.759517 0.509827 0.262189 0.057 Uiso 1 1 calc R U . . .
H33B H 0.671792 0.582800 0.256508 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6422(3) 0.4723(3) 0.1770(2) 0.0435(8) Uani 1 1 d . . . . .
C35 C 0.6470(4) 0.5326(3) 0.1159(3) 0.0535(10) Uani 1 1 d . . . . .
H35A H 0.671972 0.602081 0.121267 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6151(4) 0.4906(4) 0.0475(3) 0.0620(12) Uani 1 1 d . . . . .
H36A H 0.618620 0.530789 0.004972 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5780(4) 0.3895(4) 0.0408(3) 0.0566(11) Uani 1 1 d . . . . .
H37A H 0.556021 0.359077 -0.006204 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5735(4) 0.3341(3) 0.1035(2) 0.0459(9) Uani 1 1 d . . . . .
H38A H 0.546253 0.264772 0.099233 0.055 Uiso 1 1 calc R U . . .
N39 N 0.6061(3) 0.3741(2) 0.17059(18) 0.0402(7) Uani 1 1 d . . . . .
C40 C 0.3531(4) 0.7116(3) 0.1440(3) 0.0534(10) Uani 1 1 d . . . . .
H40A H 0.424950 0.757092 0.150763 0.064 Uiso 1 1 calc R U . . .
H40B H 0.331017 0.707130 0.090637 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2684(4) 0.7530(3) 0.1847(3) 0.0515(10) Uani 1 1 d . . . . .
H41A H 0.194930 0.711252 0.173979 0.062 Uiso 1 1 calc R U . . .
H41B H 0.286448 0.751609 0.238473 0.062 Uiso 1 1 calc R U . . .
N42 N 0.2653(2) 0.8562(2) 0.16233(12) 0.0449(7) Uani 1 1 d D . . . .
H42A H 0.261(3) 0.858(2) 0.11274(14) 0.029(9) Uiso 1 1 d D . . . .
H42B H 0.3264(4) 0.8953(5) 0.1823(5) 0.065(16) Uiso 1 1 d D . . . .
C43 C 0.1734(4) 0.8983(3) 0.1926(3) 0.0497(9) Uani 1 1 d . . . . .
H43A H 0.170123 0.883116 0.245757 0.060 Uiso 1 1 calc R U . . .
H43B H 0.189170 0.971358 0.188090 0.060 Uiso 1 1 calc R U . . .
C44 C 0.0642(4) 0.8589(3) 0.1544(3) 0.0504(9) Uani 1 1 d . . . . .
C45 C -0.0116(4) 0.7890(4) 0.1887(3) 0.0643(12) Uani 1 1 d . . . . .
H45A H 0.008729 0.762993 0.234808 0.077 Uiso 1 1 calc R U . . .
C46 C -0.1160(5) 0.7572(6) 0.1566(4) 0.0862(19) Uani 1 1 d . . . . .
H46A H -0.166366 0.707804 0.179547 0.103 Uiso 1 1 calc R U . . .
C47 C -0.1473(6) 0.7980(6) 0.0903(5) 0.095(2) Uani 1 1 d . . . . .
H47A H -0.220104 0.778334 0.068853 0.114 Uiso 1 1 calc R U . . .
C48 C -0.0710(6) 0.8681(6) 0.0552(4) 0.086(2) Uani 1 1 d . . . . .
H48A H -0.091731 0.895452 0.009749 0.104 Uiso 1 1 calc R U . . .
C49 C 0.0346(5) 0.8973(4) 0.0871(3) 0.0656(13) Uani 1 1 d . . . . .
H49A H 0.086828 0.943588 0.062872 0.079 Uiso 1 1 calc R U . . .
C50 C 0.4369(3) 0.0572(3) 0.3387(2) 0.0401(8) Uani 1 1 d . . . . .
P51 P 0.44070(7) 0.08415(6) 0.23881(5) 0.0352(2) Uani 1 1 d . . . . .
O52 O 0.5436(2) 0.16262(19) 0.22803(14) 0.0389(5) Uani 1 1 d . . . . .
O53 O 0.3339(2) 0.12029(18) 0.21627(14) 0.0370(5) Uani 1 1 d . . . . .
O54 O 0.4466(2) -0.01330(19) 0.19976(16) 0.0428(6) Uani 1 1 d . . . . .
P55 P 0.42734(8) 0.16827(7) 0.39484(5) 0.0380(2) Uani 1 1 d . . . . .
O56 O 0.3109(2) 0.1892(2) 0.37384(14) 0.0417(6) Uani 1 1 d . . . . .
O57 O 0.5192(2) 0.2523(2) 0.37666(14) 0.0426(6) Uani 1 1 d . . . . .
O58 O 0.4367(3) 0.1388(2) 0.47556(15) 0.0469(6) Uani 1 1 d . . . . .
O59 O 0.3340(3) -0.0126(2) 0.34653(18) 0.0521(7) Uani 1 1 d . . . . .
C60 C 0.5279(4) 0.0041(3) 0.3669(3) 0.0517(10) Uani 1 1 d . . . . .
H60A H 0.519215 -0.060047 0.339800 0.062 Uiso 1 1 calc R U . . .
H60B H 0.517443 -0.010959 0.419554 0.062 Uiso 1 1 calc R U . . .
C61 C 0.6457(4) 0.0589(4) 0.3604(3) 0.0572(11) Uani 1 1 d . . . . .
H61A H 0.661431 0.062853 0.307495 0.069 Uiso 1 1 calc R U . . .
H61B H 0.651485 0.127535 0.379579 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7329(4) 0.0107(4) 0.4015(3) 0.0589(11) Uani 1 1 d . . . . .
H62A H 0.725261 -0.059082 0.384269 0.071 Uiso 1 1 calc R U . . .
H62B H 0.807022 0.045830 0.389995 0.071 Uiso 1 1 calc R U . . .
N63 N 0.7229(4) 0.0130(4) 0.4818(3) 0.0707(12) Uani 1 1 d . . . . .
B70 B 0.9314(5) 0.6932(5) 0.3800(4) 0.0778(18) Uani 1 1 d D . . . .
F71 F 0.9204(4) 0.6235(3) 0.3237(3) 0.1065(13) Uani 1 1 d D . . . .
F72 F 0.8928(10) 0.6511(5) 0.4431(3) 0.167(4) Uani 0.838(13) 1 d D U P A 1
F73 F 1.0410(4) 0.7394(5) 0.3895(5) 0.136(3) Uani 0.838(13) 1 d D U P A 1
F74 F 0.8737(5) 0.7655(5) 0.3599(4) 0.111(2) Uani 0.838(13) 1 d D U P A 1
F72' F 0.8329(17) 0.722(3) 0.3891(19) 0.140(9) Uiso 0.162(13) 1 d D U P A 2
F73' F 0.966(4) 0.651(2) 0.4439(9) 0.163(11) Uiso 0.162(13) 1 d D U P A 2
F74' F 1.009(3) 0.7751(18) 0.3654(17) 0.160(10) Uiso 0.162(13) 1 d D U P A 2
C80 C -0.133(2) 0.3504(16) 0.0618(13) 0.102(7) Uiso 0.334(9) 1 d D U P B -1
H80A H -0.169876 0.376553 0.102086 0.153 Uiso 0.334(9) 1 calc R U P B -1
H80B H -0.188852 0.314704 0.025901 0.153 Uiso 0.334(9) 1 calc R U P B -1
H80C H -0.086498 0.304863 0.081801 0.153 Uiso 0.334(9) 1 calc R U P B -1
C81 C -0.0607(13) 0.4377(9) 0.0233(8) 0.080(5) Uiso 0.334(9) 1 d DG . P B -1
C82 C 0.0003(13) 0.4203(10) -0.0359(8) 0.081(5) Uiso 0.334(9) 1 d DG U P B -1
H82A H -0.007678 0.355436 -0.056668 0.097 Uiso 0.334(9) 1 calc R U P B -1
C83 C 0.0729(13) 0.4980(12) -0.0647(8) 0.083(6) Uiso 0.334(9) 1 d G U P B -1
H83A H 0.114631 0.486198 -0.105187 0.099 Uiso 0.334(9) 1 calc R U P B -1
C84 C 0.0846(12) 0.5930(11) -0.0344(8) 0.079(5) Uiso 0.334(9) 1 d G U P B -1
H84A H 0.134250 0.646089 -0.054054 0.095 Uiso 0.334(9) 1 calc R U P B -1
C85 C 0.0236(14) 0.6103(9) 0.0248(9) 0.079(6) Uiso 0.334(9) 1 d G U P B -1
H85A H 0.031560 0.675219 0.045598 0.095 Uiso 0.334(9) 1 calc R U P B -1
C86 C -0.0491(14) 0.5326(10) 0.0537(9) 0.079(6) Uiso 0.334(9) 1 d DG U P B -1
H86A H -0.090750 0.544458 0.094119 0.094 Uiso 0.334(9) 1 calc R U P B -1
C80' C 0.083(3) 0.644(2) -0.005(2) 0.077(9) Uiso 0.166(9) 1 d D U P B -2
H80D H 0.065315 0.688981 0.032968 0.115 Uiso 0.166(9) 1 calc R U P B -2
H80E H 0.161960 0.642244 -0.000748 0.115 Uiso 0.166(9) 1 calc R U P B -2
H80F H 0.062920 0.667154 -0.053877 0.115 Uiso 0.166(9) 1 calc R U P B -2
C81' C 0.017(2) 0.5386(16) 0.0061(13) 0.061(8) Uiso 0.166(9) 1 d DG . P B -2
C82' C 0.027(2) 0.460(2) -0.0404(14) 0.066(8) Uiso 0.166(9) 1 d DG U P B -2
H82B H 0.076022 0.469992 -0.079019 0.079 Uiso 0.166(9) 1 calc R U P B -2
C83' C -0.036(3) 0.3666(18) -0.0303(19) 0.103(14) Uiso 0.166(9) 1 d G U P B -2
H83B H -0.029262 0.312839 -0.062119 0.124 Uiso 0.166(9) 1 calc R U P B -2
C84' C -0.108(3) 0.3519(18) 0.026(2) 0.082(11) Uiso 0.166(9) 1 d G U P B -2
H84B H -0.150729 0.288076 0.033054 0.099 Uiso 0.166(9) 1 calc R U P B -2
C85' C -0.118(2) 0.431(2) 0.0727(16) 0.088(12) Uiso 0.166(9) 1 d G . P B -2
H85B H -0.166913 0.420465 0.111328 0.106 Uiso 0.166(9) 1 calc R U P B -2
C86' C -0.055(3) 0.524(2) 0.0627(15) 0.099(15) Uiso 0.166(9) 1 d DG U P B -2
H86B H -0.061629 0.577619 0.094430 0.119 Uiso 0.166(9) 1 calc R U P B -2
O91 O 0.6797(4) 0.7826(4) 0.2866(3) 0.0926(14) Uani 1 1 d . . . . .
O92 O 1.0534(5) 0.9155(5) 0.4753(4) 0.1132(18) Uani 1 1 d . . . . .
O93 O 0.8397(4) 0.8350(4) 0.5206(3) 0.0971(15) Uani 1 1 d . . . . .
O94 O 0.6945(3) 0.1061(3) 0.13531(18) 0.0554(7) Uani 1 1 d . . . . .
O95 O 0.6207(3) -0.0965(3) 0.17521(19) 0.0584(8) Uani 1 1 d . . . . .
O96 O 0.3003(3) 0.0789(3) 0.06308(18) 0.0608(8) Uani 1 1 d . . . . .
O97 O 0.6615(3) 0.1105(3) -0.0155(2) 0.0670(9) Uani 1 1 d . . . . .
O98 O 0.4515(4) 0.1716(3) -0.0349(2) 0.0761(10) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O52 2.031(3) . ?
Zn1 O57 2.076(3) . ?
Zn1 O1 2.123(2) . ?
Zn1 N39 2.160(3) . ?
Zn1 N25 2.210(3) . ?
Zn1 N32 2.253(3) . ?
Zn2 O56 2.020(3) . ?
Zn2 O1 2.070(3) . ?
Zn2 O53 2.111(2) . ?
Zn2 N16 2.183(3) . ?
Zn2 N23 2.217(3) . ?
Zn2 N9 2.253(3) . ?
O1 C2 1.334(4) . ?
C2 C3 1.408(5) . ?
C2 C7 1.410(5) . ?
C3 C4 1.400(5) . ?
C3 C8 1.494(5) . ?
C4 C5 1.370(6) . ?
C5 C6 1.384(6) . ?
C5 C40 1.517(5) . ?
C6 C7 1.390(6) . ?
C7 C24 1.489(6) . ?
C8 N9 1.496(5) . ?
N9 C10 1.471(5) . ?
N9 C17 1.479(4) . ?
C10 C11 1.503(6) . ?
C11 N16 1.345(5) . ?
C11 C12 1.384(6) . ?
C12 C13 1.390(7) . ?
C13 C14 1.358(8) . ?
C14 C15 1.394(7) . ?
C15 N16 1.336(6) . ?
C17 C18 1.504(5) . ?
C18 N23 1.332(5) . ?
C18 C19 1.391(6) . ?
C19 C20 1.383(7) . ?
C20 C21 1.372(7) . ?
C21 C22 1.369(6) . ?
C22 N23 1.348(5) . ?
C24 N25 1.499(5) . ?
N25 C26 1.462(5) . ?
N25 C33 1.471(6) . ?
C26 C27 1.522(5) . ?
C27 N32 1.330(5) . ?
C27 C28 1.388(6) . ?
C28 C29 1.384(6) . ?
C29 C30 1.382(7) . ?
C30 C31 1.369(6) . ?
C31 N32 1.347(5) . ?
C33 C34 1.505(6) . ?
C34 N39 1.342(5) . ?
C34 C35 1.386(6) . ?
C35 C36 1.371(7) . ?
C36 C37 1.381(8) . ?
C37 C38 1.371(7) . ?
C38 N39 1.343(5) . ?
C40 C41 1.501(6) . ?
C41 N42 1.481(5) . ?
N42 C43 1.491(5) . ?
C43 C44 1.489(6) . ?
C44 C49 1.390(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.378(8) . ?
C46 C47 1.395(11) . ?
C47 C48 1.403(11) . ?
C48 C49 1.385(9) . ?
C50 O59 1.462(5) . ?
C50 C60 1.512(5) . ?
C50 P55 1.850(4) . ?
C50 P51 1.856(4) . ?
P51 O54 1.523(3) . ?
P51 O53 1.526(3) . ?
P51 O52 1.534(3) . ?
P55 O57 1.518(3) . ?
P55 O58 1.526(3) . ?
P55 O56 1.543(3) . ?
C60 C61 1.525(7) . ?
C61 C62 1.524(6) . ?
C62 N63 1.471(7) . ?
B70 F72 1.360(8) . ?
B70 F72' 1.361(12) . ?
B70 F74 1.361(7) . ?
B70 F74' 1.376(12) . ?
B70 F71 1.377(7) . ?
B70 F73' 1.381(12) . ?
B70 F73 1.388(8) . ?
C80 C81 1.56(2) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C80' C81' 1.54(2) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C85' C86' 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
O52 Zn1 O57 94.25(11) . . ?
O52 Zn1 O1 99.61(10) . . ?
O57 Zn1 O1 90.65(11) . . ?
O52 Zn1 N39 94.07(11) . . ?
O57 Zn1 N39 171.40(11) . . ?
O1 Zn1 N39 85.84(11) . . ?
O52 Zn1 N25 168.14(12) . . ?
O57 Zn1 N25 93.47(12) . . ?
O1 Zn1 N25 89.29(11) . . ?
N39 Zn1 N25 78.66(13) . . ?
O52 Zn1 N32 97.78(11) . . ?
O57 Zn1 N32 87.59(12) . . ?
O1 Zn1 N32 162.60(11) . . ?
N39 Zn1 N32 93.41(13) . . ?
N25 Zn1 N32 73.56(12) . . ?
O56 Zn2 O1 100.67(11) . . ?
O56 Zn2 O53 95.17(10) . . ?
O1 Zn2 O53 88.75(10) . . ?
O56 Zn2 N16 95.82(12) . . ?
O1 Zn2 N16 163.10(12) . . ?
O53 Zn2 N16 86.09(11) . . ?
O56 Zn2 N23 89.24(11) . . ?
O1 Zn2 N23 86.67(11) . . ?
O53 Zn2 N23 174.16(12) . . ?
N16 Zn2 N23 97.29(12) . . ?
O56 Zn2 N9 162.22(11) . . ?
O1 Zn2 N9 89.09(11) . . ?
O53 Zn2 N9 99.92(10) . . ?
N16 Zn2 N9 76.00(12) . . ?
N23 Zn2 N9 76.41(11) . . ?
C2 O1 Zn2 119.4(2) . . ?
C2 O1 Zn1 120.4(2) . . ?
Zn2 O1 Zn1 119.96(11) . . ?
O1 C2 C3 120.7(3) . . ?
O1 C2 C7 120.4(3) . . ?
C3 C2 C7 118.9(3) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 C8 121.0(3) . . ?
C2 C3 C8 119.7(3) . . ?
C5 C4 C3 122.0(4) . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C40 121.4(4) . . ?
C6 C5 C40 120.1(4) . . ?
C5 C6 C7 122.1(4) . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 C24 121.2(4) . . ?
C2 C7 C24 119.5(3) . . ?
C3 C8 N9 110.7(3) . . ?
C10 N9 C17 109.9(3) . . ?
C10 N9 C8 111.7(3) . . ?
C17 N9 C8 111.5(3) . . ?
C10 N9 Zn2 105.0(2) . . ?
C17 N9 Zn2 110.2(2) . . ?
C8 N9 Zn2 108.4(2) . . ?
N9 C10 C11 110.2(3) . . ?
N16 C11 C12 121.3(4) . . ?
N16 C11 C10 116.0(3) . . ?
C12 C11 C10 122.7(4) . . ?
C11 C12 C13 118.6(5) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 C15 117.9(5) . . ?
N16 C15 C14 122.5(4) . . ?
C15 N16 C11 119.1(4) . . ?
C15 N16 Zn2 126.1(3) . . ?
C11 N16 Zn2 114.8(3) . . ?
N9 C17 C18 112.4(3) . . ?
N23 C18 C19 122.1(4) . . ?
N23 C18 C17 116.5(3) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 118.2(4) . . ?
C21 C20 C19 119.7(4) . . ?
C22 C21 C20 118.9(4) . . ?
N23 C22 C21 122.4(4) . . ?
C18 N23 C22 118.7(3) . . ?
C18 N23 Zn2 116.0(2) . . ?
C22 N23 Zn2 122.6(3) . . ?
C7 C24 N25 112.1(3) . . ?
C26 N25 C33 111.9(3) . . ?
C26 N25 C24 109.8(3) . . ?
C33 N25 C24 111.3(3) . . ?
C26 N25 Zn1 105.9(2) . . ?
C33 N25 Zn1 108.8(2) . . ?
C24 N25 Zn1 108.9(2) . . ?
N25 C26 C27 110.0(3) . . ?
N32 C27 C28 122.4(4) . . ?
N32 C27 C26 116.0(3) . . ?
C28 C27 C26 121.5(4) . . ?
C29 C28 C27 118.7(4) . . ?
C30 C29 C28 118.5(4) . . ?
C31 C30 C29 119.5(4) . . ?
N32 C31 C30 122.1(4) . . ?
C27 N32 C31 118.6(3) . . ?
C27 N32 Zn1 112.7(2) . . ?
C31 N32 Zn1 127.8(3) . . ?
N25 C33 C34 112.6(3) . . ?
N39 C34 C35 121.3(4) . . ?
N39 C34 C33 116.5(4) . . ?
C35 C34 C33 122.2(4) . . ?
C36 C35 C34 119.2(4) . . ?
C35 C36 C37 119.6(4) . . ?
C38 C37 C36 118.5(4) . . ?
N39 C38 C37 122.5(4) . . ?
C34 N39 C38 119.0(4) . . ?
C34 N39 Zn1 114.7(3) . . ?
C38 N39 Zn1 124.0(3) . . ?
C41 C40 C5 111.5(4) . . ?
N42 C41 C40 110.6(3) . . ?
C41 N42 C43 114.0(3) . . ?
C44 C43 N42 113.0(3) . . ?
C49 C44 C45 119.8(5) . . ?
C49 C44 C43 120.1(5) . . ?
C45 C44 C43 120.0(5) . . ?
C46 C45 C44 120.7(6) . . ?
C45 C46 C47 119.7(7) . . ?
C46 C47 C48 119.8(6) . . ?
C49 C48 C47 119.9(6) . . ?
C48 C49 C44 120.1(6) . . ?
O59 C50 C60 105.7(3) . . ?
O59 C50 P55 106.2(2) . . ?
C60 C50 P55 113.2(3) . . ?
O59 C50 P51 105.5(3) . . ?
C60 C50 P51 113.2(3) . . ?
P55 C50 P51 112.18(19) . . ?
O54 P51 O53 111.26(15) . . ?
O54 P51 O52 111.57(15) . . ?
O53 P51 O52 112.73(15) . . ?
O54 P51 C50 106.40(17) . . ?
O53 P51 C50 106.76(16) . . ?
O52 P51 C50 107.72(17) . . ?
P51 O52 Zn1 122.12(14) . . ?
P51 O53 Zn2 126.68(15) . . ?
O57 P55 O58 111.97(17) . . ?
O57 P55 O56 113.54(16) . . ?
O58 P55 O56 110.64(16) . . ?
O57 P55 C50 109.22(16) . . ?
O58 P55 C50 106.77(17) . . ?
O56 P55 C50 104.18(16) . . ?
P55 O56 Zn2 122.54(16) . . ?
P55 O57 Zn1 127.50(16) . . ?
C50 C60 C61 116.4(4) . . ?
C62 C61 C60 114.1(4) . . ?
N63 C62 C61 111.9(4) . . ?
F72 B70 F74 109.3(7) . . ?
F72' B70 F74' 109.3(11) . . ?
F72 B70 F71 110.9(6) . . ?
F72' B70 F71 110.0(10) . . ?
F74 B70 F71 109.1(6) . . ?
F74' B70 F71 111.1(11) . . ?
F72' B70 F73' 109.9(11) . . ?
F74' B70 F73' 108.3(11) . . ?
F71 B70 F73' 108.3(11) . . ?
F72 B70 F73 112.1(6) . . ?
F74 B70 F73 106.1(6) . . ?
F71 B70 F73 109.3(6) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 121.0(7) . . ?
C86 C81 C80 118.7(7) . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' C80' 121.3(8) . . ?
C86' C81' C80' 118.7(8) . . ?
C83' C82' C81' 120.0 . . ?
C82' C83' C84' 120.0 . . ?
C85' C84' C83' 120.0 . . ?
C84' C85' C86' 120.0 . . ?
C85' C86' C81' 120.0 . . ?

_refine_diff_density_max         0.976
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.089



#===END


