# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1533954'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C19 H31 N4 O18 P2 Zn2, C19 H23 N4 O14 P2 Zn, 6(H2 O)'
_chemical_formula_sum            'C38 H66 N8 O38 P4 Zn3'
_chemical_formula_weight         1562.97
_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 0.0033 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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   11.1571(16)
_cell_length_b                   22.941(3)
_cell_length_c                   23.007(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.972(6)
_cell_angle_gamma                90
_cell_volume                     5856.8(15)
_cell_formula_units_Z            4

_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    15341
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.63
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      152.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8798
_reflns_number_total             10273
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.005(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.048
_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)+(0.0422P)²+1.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.995(13)
 0.005(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Rigid bond restraints
 C21, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Riding coordinates:
 O1(H1A,H1B), O32(H32A,H32B), O15(H15A,H15B), O24(H24A,H24B), O5(H5A,H5B),
 O27(H27), O23(H23A,H23B), O38(H38A,H38B), O25(H25A,H25B), O26(H26A,H26B),
 O34(H34A,H34B), O28(H28), O33(H33A,H33B), O35(H35A,H35B), O37(H37A,H37B),
 O36(H36A,H36B)
5.b Ternary CH refined with riding coordinates:
 C30(H30), C29(H29), C16(H16), C17(H17), C31(H31), C15(H15), C32(H32), C14(H14)
5.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C13(H13A,H13B)
5.d Aromatic/amide H refined with riding coordinates:
 N6(H6), C22(H22), N10(H10), C8(H8), C2(H2), C23(H23), C6(H6A), C37(H37),
 C7(H7), C12(H12), C5(H5), C20(H20), C41(H41), C38(H38), C19(H19), C1(H1),
 C42(H42), C11(H11A), C36(H36), C27(H27A), C35(H35), C26(H26)
5.e Tetrahedral OH refined with riding coordinates:
 O11(H11), O12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn3 Zn 0.0000 0.17752(4) 0.0000 0.0087(2) Uani 1 2 d S T P . .
Zn1 Zn 1.0000 0.54083(4) 0.5000 0.0088(2) Uani 1 2 d S T P . .
Zn2 Zn 0.5000 0.54055(4) 0.5000 0.0097(2) Uani 1 2 d S T P . .
Zn4 Zn 0.5000 0.17706(5) 0.0000 0.0107(3) Uani 1 2 d S T P . .
Zn5 Zn 0.23165(7) 0.13362(4) 0.20994(4) 0.0193(2) Uani 1 1 d . . . . .
P3 P 0.26728(14) 0.17457(8) 0.08170(8) 0.0097(4) Uani 1 1 d . . . . .
P1 P 0.73809(14) 0.54377(8) 0.42171(8) 0.0093(4) Uani 1 1 d . . . . .
P4 P 0.37420(16) 0.24619(8) 0.17705(8) 0.0169(4) Uani 1 1 d . . . . .
P2 P 0.77592(16) 0.46582(8) 0.32463(8) 0.0150(4) Uani 1 1 d . . . . .
O3 O 0.7714(4) 0.59050(19) 0.3808(2) 0.0141(11) Uani 1 1 d . . . . .
O18 O 0.3088(4) 0.23682(19) 0.1132(2) 0.0127(10) Uani 1 1 d . . . . .
N7 N 0.0000 0.2727(3) 0.0000 0.0127(19) Uani 1 2 d S T P . .
O2 O 0.8153(3) 0.5421(2) 0.4801(2) 0.0118(10) Uani 1 1 d . . . . .
O4 O 0.6055(4) 0.5418(2) 0.4301(2) 0.0110(10) Uani 1 1 d . . . . .
O19 O 0.3284(4) 0.1727(2) 0.0275(2) 0.0127(10) Uani 1 1 d . . . . .
O1 O 1.0388(4) 0.5366(2) 0.4087(2) 0.0144(10) Uani 1 1 d . . . . .
H1A H 1.1110 0.5480 0.4077 0.017 Uiso 1 1 d R . . . .
H1B H 0.9938 0.5616 0.3899 0.017 Uiso 1 1 d R . . . .
O32 O 0.5882(4) 0.1773(2) 0.0862(2) 0.0176(11) Uani 1 1 d . . . . .
H32A H 0.6208 0.1503 0.1079 0.021 Uiso 1 1 d R . . . .
H32B H 0.5547 0.2013 0.1078 0.021 Uiso 1 1 d R . . . .
O22 O 0.3577(4) 0.3142(2) 0.1855(2) 0.0187(11) Uani 1 1 d . . . . .
O16 O 0.1327(4) 0.18022(19) 0.0688(2) 0.0105(10) Uani 1 1 d . . . . .
O20 O 0.3061(6) 0.2170(2) 0.2208(2) 0.0311(14) Uani 1 1 d . . . . .
O6 O 0.7673(4) 0.48119(19) 0.3921(2) 0.0127(10) Uani 1 1 d . . . . .
N11 N 0.5000 0.2719(4) 0.0000 0.014(2) Uani 1 2 d S T P . .
N3 N 0.5000 0.6362(4) 0.5000 0.0163(19) Uani 1 2 d S T P . .
O15 O -0.1358(4) 0.1786(2) 0.0602(2) 0.0173(11) Uani 1 1 d . . . . .
H15A H -0.1132 0.1608 0.0918 0.021 Uiso 1 1 d R . . . .
H15B H -0.2029 0.1650 0.0451 0.021 Uiso 1 1 d R . . . .
O24 O 0.1517(4) 0.1360(2) 0.2874(2) 0.0197(11) Uani 1 1 d . . . . .
H24A H 0.1936 0.1173 0.3142 0.024 Uiso 1 1 d R . . . .
H24B H 0.0812 0.1216 0.2827 0.024 Uiso 1 1 d R . . . .
O17 O 0.3039(4) 0.1281(2) 0.1273(2) 0.0156(10) Uani 1 1 d . . . . .
O9 O 0.7735(5) 0.3965(2) 0.3278(2) 0.0220(12) Uani 1 1 d . . . . .
N1 N 1.0000 0.6353(4) 0.5000 0.0123(18) Uani 1 2 d S T P . .
O5 O 0.6598(4) 0.5396(2) 0.5608(2) 0.0169(10) Uani 1 1 d . . . . .
H5A H 0.6711 0.5659 0.5850 0.020 Uiso 1 1 d R . . . .
H5B H 0.7169 0.5379 0.5399 0.020 Uiso 1 1 d R . . . .
O7 O 0.8951(4) 0.4872(2) 0.3086(2) 0.0193(12) Uani 1 1 d . . . . .
O27 O 0.4617(4) 0.4234(2) 0.2888(2) 0.0226(12) Uani 1 1 d . . . . .
H27 H 0.4171 0.4226 0.3167 0.034 Uiso 1 1 d R . . . .
O23 O 0.3906(4) 0.0929(2) 0.2494(2) 0.0196(12) Uani 1 1 d . . . . .
H23A H 0.3961 0.0597 0.2335 0.024 Uiso 1 1 d R . . . .
H23B H 0.3814 0.0871 0.2852 0.024 Uiso 1 1 d R . . . .
O8 O 0.6661(4) 0.4835(2) 0.2873(2) 0.0243(13) Uani 1 1 d . . . . .
O21 O 0.5045(5) 0.2325(2) 0.1762(3) 0.0302(13) Uani 1 1 d . U . . .
O29 O 0.3190(4) 0.4353(2) 0.1403(2) 0.0237(12) Uani 1 1 d . . . . .
O14 O 0.2196(5) 0.2390(3) 0.3592(3) 0.0334(15) Uani 1 1 d . . . . .
O10 O 0.7570(5) 0.2784(2) 0.3743(2) 0.0244(12) Uani 1 1 d . . . . .
N2 N 1.0000 0.9453(3) 0.5000 0.0102(19) Uani 1 2 d S T P . .
O38 O 0.6956(5) 0.4364(3) 0.6238(3) 0.0323(14) Uani 1 1 d . . . . .
H38A H 0.6979 0.4680 0.6043 0.039 Uiso 1 1 d R . . . .
H38B H 0.7672 0.4228 0.6281 0.039 Uiso 1 1 d R . . . .
O25 O 0.1565(4) 0.0524(2) 0.1913(2) 0.0252(12) Uani 1 1 d . . . . .
H25A H 0.1585 0.0325 0.2226 0.030 Uiso 1 1 d R . . . .
H25B H 0.1976 0.0345 0.1678 0.030 Uiso 1 1 d R . . . .
N4 N 0.5000 0.9473(3) 0.5000 0.014(2) Uani 1 2 d S T P . .
N5 N 0.5724(5) 0.2401(3) 0.3380(3) 0.0177(14) Uani 1 1 d . . . . .
N6 N 0.3979(5) 0.1917(3) 0.3589(3) 0.0200(14) Uani 1 1 d . . . . .
H6 H 0.3619 0.1594 0.3681 0.024 Uiso 1 1 calc R . . . .
C22 C 0.0967(6) 0.3033(3) 0.0208(4) 0.0204(18) Uani 1 1 d . . . . .
H22 H 0.1665 0.2825 0.0362 0.024 Uiso 1 1 calc R . . . .
O13 O 0.5696(5) 0.1413(2) 0.3501(3) 0.0292(13) Uani 1 1 d . U . . .
C39 C 0.5000 0.3954(5) 0.0000 0.013(2) Uani 1 2 d S T P . .
O31 O -0.2238(5) 0.4712(3) 0.1298(3) 0.0457(17) Uani 1 1 d . . . . .
C9 C 0.5000 0.7600(4) 0.5000 0.016(2) Uani 1 2 d S T P . .
N10 N -0.0479(6) 0.5234(3) 0.1386(3) 0.0342(18) Uani 1 1 d . . . . .
H10 H -0.0904 0.5554 0.1314 0.041 Uiso 1 1 calc R . . . .
C24 C 0.0000 0.3961(5) 0.0000 0.014(2) Uani 1 2 d S T P . .
O11 O 0.9379(5) 0.2342(3) 0.2875(3) 0.0438(17) Uani 1 1 d . . . . .
H11 H 0.8953 0.2070 0.2722 0.066 Uiso 1 1 calc R . . . .
C40 C 0.5000 0.4603(4) 0.0000 0.012(2) Uani 1 2 d S TU P . .
O26 O 0.0711(6) 0.1769(4) 0.1770(3) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.0700 0.1837 0.1390 0.067 Uiso 1 1 d R . . . .
H26B H 0.0703 0.2088 0.1966 0.067 Uiso 1 1 d R . . . .
C8 C 0.4369(6) 0.7282(3) 0.5381(3) 0.0191(17) Uani 1 1 d . . . . .
H8 H 0.3915 0.7479 0.5649 0.023 Uiso 1 1 calc R . . . .
N12 N 0.5000 0.5825(4) 0.0000 0.0104(19) Uani 1 2 d S T P . .
C2 C 1.1026(6) 0.7263(3) 0.4902(3) 0.0106(14) Uani 1 1 d . . . . .
H2 H 1.1749 0.7459 0.4834 0.013 Uiso 1 1 calc R . . . .
C23 C 0.1010(6) 0.3629(3) 0.0211(3) 0.0185(17) Uani 1 1 d . . . . .
H23 H 0.1733 0.3821 0.0359 0.022 Uiso 1 1 calc R . . . .
O30 O 0.1214(6) 0.5774(2) 0.1488(3) 0.0459(18) Uani 1 1 d . . . . .
C6 C 1.0751(6) 0.9152(3) 0.4708(3) 0.0169(16) Uani 1 1 d . . . . .
H6A H 1.1300 0.9362 0.4497 0.020 Uiso 1 1 calc R . . . .
C37 C 0.5909(6) 0.3029(3) 0.0286(3) 0.0156(16) Uani 1 1 d . . . . .
H37 H 0.6568 0.2823 0.0485 0.019 Uiso 1 1 calc R . . . .
C30 C 0.3729(6) 0.4275(3) 0.2400(3) 0.0167(15) Uani 1 1 d . . . . .
H30 H 0.3071 0.3992 0.2459 0.020 Uiso 1 1 calc R . . . .
C7 C 0.4397(6) 0.6679(3) 0.5373(3) 0.0170(16) Uani 1 1 d . . . . .
H7 H 0.3969 0.6475 0.5646 0.020 Uiso 1 1 calc R . . . .
C12 C 0.5855(6) 0.9169(3) 0.4762(3) 0.0126(15) Uani 1 1 d . . . . .
H12 H 0.6469 0.9378 0.4594 0.015 Uiso 1 1 calc R . . . .
C18 C 0.3279(7) 0.2418(3) 0.3549(3) 0.0215(17) Uani 1 1 d . . . . .
O34 O 0.4280(7) 0.5870(4) 0.3412(3) 0.072(3) Uani 1 1 d . . . . .
H34A H 0.4853 0.5767 0.3681 0.086 Uiso 1 1 d R . . . .
H34B H 0.4160 0.5714 0.3076 0.086 Uiso 1 1 d R . . . .
O28 O 0.4073(6) 0.5311(2) 0.2349(3) 0.0388(15) Uani 1 1 d . . . . .
H28 H 0.4716 0.5121 0.2411 0.058 Uiso 1 1 d R . . . .
C5 C 1.0778(6) 0.8544(3) 0.4692(3) 0.0173(16) Uani 1 1 d . . . . .
H5 H 1.1328 0.8348 0.4471 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5090(7) 0.2920(3) 0.3356(3) 0.0207(17) Uani 1 1 d . . . . .
H20 H 0.5502 0.3270 0.3283 0.025 Uiso 1 1 calc R . . . .
C41 C 0.5373(7) 0.4916(3) 0.0498(3) 0.0215(17) Uani 1 1 d . . . . .
H41 H 0.5637 0.4718 0.0850 0.026 Uiso 1 1 calc R . . . .
C38 C 0.5924(6) 0.3632(3) 0.0302(3) 0.0167(16) Uani 1 1 d . . . . .
H38 H 0.6571 0.3828 0.0521 0.020 Uiso 1 1 calc R . . . .
C3 C 1.0000 0.7584(4) 0.5000 0.013(2) Uani 1 2 d S T P . .
C29 C 0.4176(6) 0.4149(3) 0.1819(3) 0.0191(16) Uani 1 1 d . . . . .
H29 H 0.4896 0.4400 0.1780 0.023 Uiso 1 1 calc R . . . .
N9 N 0.1358(6) 0.4779(3) 0.1553(3) 0.0281(17) Uani 1 1 d . . . . .
C16 C 0.7335(7) 0.2687(4) 0.2738(4) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.6838 0.3046 0.2652 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6991(6) 0.2404(4) 0.3311(3) 0.0214(18) Uani 1 1 d . . . . .
H17 H 0.7331 0.2001 0.3357 0.026 Uiso 1 1 calc R . . . .
O33 O 0.8959(5) 0.4155(3) 0.7036(3) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.9631 0.4328 0.7027 0.067 Uiso 1 1 d R . . . .
H33B H 0.9079 0.3836 0.7221 0.067 Uiso 1 1 d R . . . .
C4 C 1.0000 0.8232(4) 0.5000 0.010(2) Uani 1 2 d S TU P . .
C34 C -0.1107(7) 0.4713(4) 0.1389(4) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.5175(7) 0.1873(4) 0.3500(3) 0.0237(18) Uani 1 1 d . U . . .
C19 C 0.3912(7) 0.2948(3) 0.3433(3) 0.0206(17) Uani 1 1 d . . . . .
H19 H 0.3502 0.3312 0.3411 0.025 Uiso 1 1 calc R . . . .
C1 C 1.0990(6) 0.6663(3) 0.4903(3) 0.0114(14) Uani 1 1 d . . . . .
H1 H 1.1698 0.6456 0.4833 0.014 Uiso 1 1 calc R . . . .
C42 C 0.5361(6) 0.5516(3) 0.0481(3) 0.0216(17) Uani 1 1 d . . . . .
H42 H 0.5623 0.5722 0.0830 0.026 Uiso 1 1 calc R . . . .
C10 C 0.5000 0.8252(5) 0.5000 0.018(3) Uani 1 2 d S T P . .
C31 C 0.3158(7) 0.4883(3) 0.2292(4) 0.0223(18) Uani 1 1 d . . . . .
H31 H 0.2510 0.4962 0.2551 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4495(6) 0.3531(3) 0.1684(4) 0.0229(17) Uani 1 1 d . . . . .
H28A H 0.4562 0.3490 0.1260 0.027 Uiso 1 1 calc R . . . .
H28B H 0.5284 0.3429 0.1897 0.027 Uiso 1 1 calc R . . . .
O12 O 0.7201(5) 0.2321(3) 0.2262(3) 0.0431(17) Uani 1 1 d . . . . .
H12A H 0.6496 0.2188 0.2222 0.065 Uiso 1 1 calc R . . . .
N8 N 0.0000 0.5816(4) 0.0000 0.015(2) Uani 1 2 d S T P . .
C13 C 0.8621(7) 0.3690(4) 0.3658(4) 0.0276(19) Uani 1 1 d . . . . .
H13A H 0.8461 0.3759 0.4067 0.033 Uiso 1 1 calc R . . . .
H13B H 0.9421 0.3855 0.3604 0.033 Uiso 1 1 calc R . . . .
O35 O 0.1022(7) 0.3027(3) 0.2355(5) 0.096(4) Uani 1 1 d . . . . .
H35A H 0.0684 0.2831 0.2606 0.116 Uiso 1 1 d R . . . .
H35B H 0.0557 0.3024 0.2038 0.116 Uiso 1 1 d R . . . .
C15 C 0.8631(7) 0.2861(4) 0.2920(4) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.8893 0.3188 0.2675 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5882(6) 0.8564(3) 0.4750(3) 0.0139(15) Uani 1 1 d . . . . .
H11A H 0.6497 0.8366 0.4574 0.017 Uiso 1 1 calc R . . . .
C25 C 0.0000 0.4593(5) 0.0000 0.015(2) Uani 1 2 d S T P . .
O37 O 0.8690(9) 0.2754(4) 0.1379(4) 0.090(3) Uani 1 1 d . . . . .
H37A H 0.8053 0.2712 0.1548 0.108 Uiso 1 1 d R . . . .
H37B H 0.8627 0.2523 0.1083 0.108 Uiso 1 1 d R . . . .
C36 C 0.0791(7) 0.4238(4) 0.1559(4) 0.0286(19) Uani 1 1 d . . . . .
H36 H 0.1263 0.3896 0.1627 0.034 Uiso 1 1 calc R . . . .
C33 C 0.0706(7) 0.5291(4) 0.1483(4) 0.031(2) Uani 1 1 d . . . . .
C27 C 0.1029(6) 0.5516(3) 0.0064(3) 0.0143(15) Uani 1 1 d . . . . .
H27A H 0.1767 0.5726 0.0110 0.017 Uiso 1 1 calc R . . . .
C32 C 0.2670(7) 0.4843(3) 0.1651(4) 0.0229(18) Uani 1 1 d . . . . .
H32 H 0.2910 0.5202 0.1446 0.028 Uiso 1 1 calc R . . . .
O36 O 0.8514(6) 0.1379(3) 0.1897(6) 0.115(5) Uani 1 1 d . . . . .
H36A H 0.9172 0.1512 0.1844 0.138 Uiso 1 1 d R . . . .
H36B H 0.8638 0.1039 0.2036 0.138 Uiso 1 1 d R . . . .
C14 C 0.8620(7) 0.3039(3) 0.3537(4) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.9345 0.2866 0.3766 0.034 Uiso 1 1 calc R . . . .
C35 C -0.0378(8) 0.4195(4) 0.1473(4) 0.034(2) Uani 1 1 d . . . . .
H35 H -0.0750 0.3823 0.1466 0.041 Uiso 1 1 calc R . . . .
C26 C 0.1070(6) 0.4913(3) 0.0066(3) 0.0151(16) Uani 1 1 d . . . . .
H26 H 0.1825 0.4718 0.0113 0.018 Uiso 1 1 calc R . . . .


_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
Zn3 N7 2.184(8) . ?
Zn3 O16 2.053(4) . ?
Zn3 O16 2.053(4) 2 ?
Zn3 O15 2.157(5) 2 ?
Zn3 O15 2.157(5) . ?
Zn3 N12 2.181(8) 3_445 ?
Zn1 O2 2.064(4) 2_756 ?
Zn1 O2 2.064(4) . ?
Zn1 O1 2.191(5) 2_756 ?
Zn1 O1 2.191(5) . ?
Zn1 N1 2.168(9) . ?
Zn1 N4 2.147(8) 3_545 ?
Zn2 O4 2.090(4) . ?
Zn2 O4 2.090(4) 2_656 ?
Zn2 N3 2.194(9) . ?
Zn2 O5 2.149(4) 2_656 ?
Zn2 O5 2.149(4) . ?
Zn2 N2 2.186(8) 3_445 ?
Zn4 O19 2.080(4) 2_655 ?
Zn4 O19 2.080(4) . ?
Zn4 O32 2.121(5) . ?
Zn4 O32 2.121(5) 2_655 ?
Zn4 N11 2.175(8) . ?
Zn4 N8 2.191(9) 3_545 ?
Zn5 O20 2.089(5) . ?
Zn5 O24 2.074(5) . ?
Zn5 O17 2.145(5) . ?
Zn5 O23 2.123(5) . ?
Zn5 O25 2.069(5) . ?
Zn5 O26 2.118(6) . ?
P3 O18 1.646(5) . ?
P3 O19 1.483(5) . ?
P3 O16 1.506(4) . ?
P3 O17 1.521(5) . ?
P1 O3 1.498(5) . ?
P1 O2 1.520(5) . ?
P1 O4 1.512(4) . ?
P1 O6 1.637(5) . ?
P4 O18 1.585(5) . ?
P4 O22 1.584(5) . ?
P4 O20 1.484(6) . ?
P4 O21 1.489(5) . ?
P2 O6 1.603(5) . ?
P2 O9 1.593(5) . ?
P2 O7 1.498(5) . ?
P2 O8 1.479(5) . ?
N7 C22 1.332(8) . ?
N7 C22 1.332(8) 2 ?
O1 H1A 0.8502 . ?
O1 H1B 0.8501 . ?
O32 H32A 0.8531 . ?
O32 H32B 0.8527 . ?
O22 C28 1.445(9) . ?
N11 C37 1.353(8) . ?
N11 C37 1.353(8) 2_655 ?
N3 C7 1.356(8) . ?
N3 C7 1.356(8) 2_656 ?
O15 H15A 0.8504 . ?
O15 H15B 0.8500 . ?
O24 H24A 0.8501 . ?
O24 H24B 0.8498 . ?
O9 C13 1.400(10) . ?
N1 C1 1.351(8) 2_756 ?
N1 C1 1.351(8) . ?
O5 H5A 0.8226 . ?
O5 H5B 0.8379 . ?
O27 H27 0.8535 . ?
O27 C30 1.421(8) . ?
O23 H23A 0.8504 . ?
O23 H23B 0.8500 . ?
O29 C29 1.459(9) . ?
O29 C32 1.413(9) . ?
O14 C18 1.225(9) . ?
O10 C17 1.427(9) . ?
O10 C14 1.433(10) . ?
N2 Zn2 2.186(8) 3 ?
N2 C6 1.321(8) . ?
N2 C6 1.321(8) 2_756 ?
O38 H38A 0.8536 . ?
O38 H38B 0.8537 . ?
O25 H25A 0.8500 . ?
O25 H25B 0.8504 . ?
N4 Zn1 2.147(8) 3_455 ?
N4 C12 1.343(8) . ?
N4 C12 1.343(8) 2_656 ?
N5 C20 1.382(9) . ?
N5 C17 1.438(9) . ?
N5 C21 1.398(9) . ?
N6 H6 0.8800 . ?
N6 C18 1.387(10) . ?
N6 C21 1.375(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(10) . ?
O13 C21 1.205(9) . ?
C39 C40 1.489(14) . ?
C39 C38 1.394(9) . ?
C39 C38 1.394(9) 2_655 ?
O31 C34 1.258(10) . ?
C9 C8 1.388(9) . ?
C9 C8 1.388(9) 2_656 ?
C9 C10 1.495(14) . ?
N10 H10 0.8800 . ?
N10 C34 1.386(11) . ?
N10 C33 1.325(11) . ?
C24 C23 1.404(9) 2 ?
C24 C23 1.404(9) . ?
C24 C25 1.449(14) . ?
O11 H11 0.8400 . ?
O11 C15 1.463(10) . ?
C40 C41 1.377(9) . ?
C40 C41 1.377(9) 2_655 ?
O26 H26A 0.8869 . ?
O26 H26B 0.8618 . ?
C8 H8 0.9500 . ?
C8 C7 1.383(10) . ?
N12 Zn3 2.181(8) 3 ?
N12 C42 1.341(9) 2_655 ?
N12 C42 1.341(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(8) . ?
C2 C1 1.378(9) . ?
C23 H23 0.9500 . ?
O30 C33 1.243(10) . ?
C6 H6A 0.9500 . ?
C6 C5 1.396(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(9) . ?
C30 H30 1.0000 . ?
C30 C29 1.501(10) . ?
C30 C31 1.543(10) . ?
C7 H7 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.389(9) . ?
C18 C19 1.445(10) . ?
O34 H34A 0.8763 . ?
O34 H34B 0.8480 . ?
O28 H28 0.8393 . ?
O28 C31 1.413(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.346(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(10) . ?
C38 H38 0.9500 . ?
C3 C2 1.399(8) 2_756 ?
C3 C4 1.486(13) . ?
C29 H29 1.0000 . ?
C29 C28 1.501(10) . ?
N9 C36 1.392(11) . ?
N9 C33 1.384(10) . ?
N9 C32 1.466(10) . ?
C16 H16 1.0000 . ?
C16 C17 1.553(12) . ?
C16 O12 1.376(10) . ?
C16 C15 1.516(11) . ?
C17 H17 1.0000 . ?
O33 H33A 0.8500 . ?
O33 H33B 0.8501 . ?
C4 C5 1.379(9) 2_756 ?
C34 C35 1.440(12) . ?
C19 H19 0.9500 . ?
C1 H1 0.9500 . ?
C42 H42 0.9500 . ?
C10 C11 1.389(9) 2_656 ?
C10 C11 1.389(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.520(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O12 H12A 0.8400 . ?
N8 Zn4 2.191(9) 3_455 ?
N8 C27 1.332(8) . ?
N8 C27 1.332(8) 2 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(11) . ?
O35 H35A 0.8495 . ?
O35 H35B 0.8502 . ?
C15 H15 1.0000 . ?
C15 C14 1.478(13) . ?
C11 H11A 0.9500 . ?
C25 C26 1.397(9) 2 ?
C25 C26 1.397(9) . ?
O37 H37A 0.8502 . ?
O37 H37B 0.8591 . ?
C36 H36 0.9500 . ?
C36 C35 1.301(12) . ?
C27 H27A 0.9500 . ?
C27 C26 1.385(9) . ?
C32 H32 1.0000 . ?
O36 H36A 0.8157 . ?
O36 H36B 0.8502 . ?
C14 H14 1.0000 . ?
C35 H35 0.9500 . ?
C26 H26 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
O16 Zn3 N7 88.27(13) 2 . ?
O16 Zn3 N7 88.27(13) . . ?
O16 Zn3 O16 176.5(3) . 2 ?
O16 Zn3 O15 89.80(17) . 2 ?
O16 Zn3 O15 90.16(17) 2 2 ?
O16 Zn3 O15 89.80(17) 2 . ?
O16 Zn3 O15 90.16(17) . . ?
O16 Zn3 N12 91.73(13) . 3_445 ?
O16 Zn3 N12 91.73(13) 2 3_445 ?
O15 Zn3 N7 89.35(14) . . ?
O15 Zn3 N7 89.35(14) 2 . ?
O15 Zn3 O15 178.7(3) . 2 ?
O15 Zn3 N12 90.65(14) . 3_445 ?
O15 Zn3 N12 90.65(14) 2 3_445 ?
N12 Zn3 N7 180.0 3_445 . ?
O2 Zn1 O2 178.3(3) 2_756 . ?
O2 Zn1 O1 85.45(17) 2_756 . ?
O2 Zn1 O1 94.62(17) . . ?
O2 Zn1 O1 94.63(17) 2_756 2_756 ?
O2 Zn1 O1 85.45(17) . 2_756 ?
O2 Zn1 N1 89.17(13) . . ?
O2 Zn1 N1 89.17(13) 2_756 . ?
O2 Zn1 N4 90.83(13) 2_756 3_545 ?
O2 Zn1 N4 90.83(13) . 3_545 ?
O1 Zn1 O1 174.9(2) . 2_756 ?
N1 Zn1 O1 92.56(12) . 2_756 ?
N1 Zn1 O1 92.56(12) . . ?
N4 Zn1 O1 87.44(12) 3_545 . ?
N4 Zn1 O1 87.44(12) 3_545 2_756 ?
N4 Zn1 N1 180.0 3_545 . ?
O4 Zn2 O4 178.4(3) . 2_656 ?
O4 Zn2 N3 89.22(13) 2_656 . ?
O4 Zn2 N3 89.22(13) . . ?
O4 Zn2 O5 90.31(17) . . ?
O4 Zn2 O5 89.71(17) . 2_656 ?
O4 Zn2 O5 89.71(17) 2_656 . ?
O4 Zn2 O5 90.31(17) 2_656 2_656 ?
O4 Zn2 N2 90.78(13) 2_656 3_445 ?
O4 Zn2 N2 90.78(13) . 3_445 ?
O5 Zn2 N3 90.59(13) 2_656 . ?
O5 Zn2 N3 90.59(13) . . ?
O5 Zn2 O5 178.8(3) . 2_656 ?
O5 Zn2 N2 89.41(13) . 3_445 ?
O5 Zn2 N2 89.41(13) 2_656 3_445 ?
N2 Zn2 N3 180.0 3_445 . ?
O19 Zn4 O19 174.5(3) 2_655 . ?
O19 Zn4 O32 86.13(18) . 2_655 ?
O19 Zn4 O32 86.13(18) 2_655 . ?
O19 Zn4 O32 93.89(18) 2_655 2_655 ?
O19 Zn4 O32 93.88(18) . . ?
O19 Zn4 N11 92.76(13) 2_655 . ?
O19 Zn4 N11 92.77(13) . . ?
O19 Zn4 N8 87.23(13) . 3_545 ?
O19 Zn4 N8 87.24(13) 2_655 3_545 ?
O32 Zn4 O32 179.7(3) . 2_655 ?
O32 Zn4 N11 89.83(13) 2_655 . ?
O32 Zn4 N11 89.83(13) . . ?
O32 Zn4 N8 90.17(13) . 3_545 ?
O32 Zn4 N8 90.17(13) 2_655 3_545 ?
N11 Zn4 N8 180.0 . 3_545 ?
O20 Zn5 O17 88.8(2) . . ?
O20 Zn5 O23 92.7(2) . . ?
O20 Zn5 O26 85.7(3) . . ?
O24 Zn5 O20 94.3(2) . . ?
O24 Zn5 O17 176.18(18) . . ?
O24 Zn5 O23 93.36(19) . . ?
O24 Zn5 O26 82.6(2) . . ?
O23 Zn5 O17 88.80(19) . . ?
O25 Zn5 O20 174.9(2) . . ?
O25 Zn5 O24 90.0(2) . . ?
O25 Zn5 O17 86.8(2) . . ?
O25 Zn5 O23 89.7(2) . . ?
O25 Zn5 O26 92.2(3) . . ?
O26 Zn5 O17 95.3(2) . . ?
O26 Zn5 O23 175.6(2) . . ?
O19 P3 O18 105.2(3) . . ?
O19 P3 O16 112.0(3) . . ?
O19 P3 O17 116.5(3) . . ?
O16 P3 O18 103.9(3) . . ?
O16 P3 O17 112.7(3) . . ?
O17 P3 O18 105.1(3) . . ?
O3 P1 O2 114.7(3) . . ?
O3 P1 O4 114.3(3) . . ?
O3 P1 O6 107.0(3) . . ?
O2 P1 O6 103.2(3) . . ?
O4 P1 O2 111.0(3) . . ?
O4 P1 O6 105.5(3) . . ?
O22 P4 O18 101.5(3) . . ?
O20 P4 O18 110.4(3) . . ?
O20 P4 O22 106.7(3) . . ?
O20 P4 O21 118.9(4) . . ?
O21 P4 O18 108.3(3) . . ?
O21 P4 O22 109.6(3) . . ?
O9 P2 O6 99.9(3) . . ?
O7 P2 O6 108.0(3) . . ?
O7 P2 O9 110.9(3) . . ?
O8 P2 O6 111.9(3) . . ?
O8 P2 O9 106.5(3) . . ?
O8 P2 O7 118.0(3) . . ?
P4 O18 P3 127.4(3) . . ?
C22 N7 Zn3 121.7(4) 2 . ?
C22 N7 Zn3 121.7(4) . . ?
C22 N7 C22 116.6(9) 2 . ?
P1 O2 Zn1 131.1(3) . . ?
P1 O4 Zn2 137.4(3) . . ?
P3 O19 Zn4 140.6(3) . . ?
Zn1 O1 H1A 107.1 . . ?
Zn1 O1 H1B 107.0 . . ?
H1A O1 H1B 106.8 . . ?
Zn4 O32 H32A 132.3 . . ?
Zn4 O32 H32B 111.0 . . ?
H32A O32 H32B 108.3 . . ?
C28 O22 P4 118.8(4) . . ?
P3 O16 Zn3 140.7(3) . . ?
P4 O20 Zn5 123.9(3) . . ?
P2 O6 P1 129.1(3) . . ?
C37 N11 Zn4 121.8(4) 2_655 . ?
C37 N11 Zn4 121.8(4) . . ?
C37 N11 C37 116.5(8) . 2_655 ?
C7 N3 Zn2 122.4(4) . . ?
C7 N3 Zn2 122.4(4) 2_656 . ?
C7 N3 C7 115.1(9) . 2_656 ?
Zn3 O15 H15A 112.2 . . ?
Zn3 O15 H15B 112.4 . . ?
H15A O15 H15B 110.0 . . ?
Zn5 O24 H24A 111.0 . . ?
Zn5 O24 H24B 111.0 . . ?
H24A O24 H24B 109.1 . . ?
P3 O17 Zn5 118.1(3) . . ?
C13 O9 P2 117.7(5) . . ?
C1 N1 Zn1 121.7(4) 2_756 . ?
C1 N1 Zn1 121.7(4) . . ?
C1 N1 C1 116.5(8) 2_756 . ?
Zn2 O5 H5A 119.4 . . ?
Zn2 O5 H5B 104.7 . . ?
H5A O5 H5B 110.6 . . ?
C30 O27 H27 100.6 . . ?
Zn5 O23 H23A 107.7 . . ?
Zn5 O23 H23B 107.7 . . ?
H23A O23 H23B 107.2 . . ?
C32 O29 C29 107.6(6) . . ?
C17 O10 C14 110.2(6) . . ?
C6 N2 Zn2 121.4(4) 2_756 3 ?
C6 N2 Zn2 121.4(4) . 3 ?
C6 N2 C6 117.2(8) 2_756 . ?
H38A O38 H38B 107.0 . . ?
Zn5 O25 H25A 109.5 . . ?
Zn5 O25 H25B 109.4 . . ?
H25A O25 H25B 108.2 . . ?
C12 N4 Zn1 121.2(4) 2_656 3_455 ?
C12 N4 Zn1 121.2(4) . 3_455 ?
C12 N4 C12 117.6(8) 2_656 . ?
C20 N5 C17 119.8(6) . . ?
C20 N5 C21 121.4(6) . . ?
C21 N5 C17 118.7(6) . . ?
C18 N6 H6 116.6 . . ?
C21 N6 H6 116.6 . . ?
C21 N6 C18 126.8(6) . . ?
N7 C22 H22 118.2 . . ?
N7 C22 C23 123.7(7) . . ?
C23 C22 H22 118.2 . . ?
C38 C39 C40 122.0(5) 2_655 . ?
C38 C39 C40 122.0(5) . . ?
C38 C39 C38 115.9(9) 2_655 . ?
C8 C9 C8 116.6(9) . 2_656 ?
C8 C9 C10 121.7(5) . . ?
C8 C9 C10 121.7(5) 2_656 . ?
C34 N10 H10 117.2 . . ?
C33 N10 H10 117.2 . . ?
C33 N10 C34 125.5(7) . . ?
C23 C24 C23 114.4(9) 2 . ?
C23 C24 C25 122.8(5) 2 . ?
C23 C24 C25 122.8(5) . . ?
C15 O11 H11 109.5 . . ?
C41 C40 C39 121.3(5) 2_655 . ?
C41 C40 C39 121.3(5) . . ?
C41 C40 C41 117.3(9) . 2_655 ?
Zn5 O26 H26A 111.1 . . ?
Zn5 O26 H26B 105.4 . . ?
H26A O26 H26B 111.4 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C42 N12 Zn3 121.9(4) 2_655 3 ?
C42 N12 Zn3 121.9(4) . 3 ?
C42 N12 C42 116.2(9) . 2_655 ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N2 C6 H6A 118.3 . . ?
N2 C6 C5 123.4(7) . . ?
C5 C6 H6A 118.3 . . ?
N11 C37 H37 118.5 . . ?
N11 C37 C38 123.1(6) . . ?
C38 C37 H37 118.5 . . ?
O27 C30 H30 108.2 . . ?
O27 C30 C29 114.9(6) . . ?
O27 C30 C31 115.4(6) . . ?
C29 C30 H30 108.2 . . ?
C29 C30 C31 101.6(6) . . ?
C31 C30 H30 108.2 . . ?
N3 C7 C8 123.9(7) . . ?
N3 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
N4 C12 H12 118.6 . . ?
N4 C12 C11 122.9(6) . . ?
C11 C12 H12 118.6 . . ?
O14 C18 N6 120.2(7) . . ?
O14 C18 C19 124.4(7) . . ?
N6 C18 C19 115.3(6) . . ?
H34A O34 H34B 124.4 . . ?
C31 O28 H28 104.5 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 H5 120.3 . . ?
N5 C20 H20 118.7 . . ?
C19 C20 N5 122.6(7) . . ?
C19 C20 H20 118.7 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(7) . . ?
C42 C41 H41 120.1 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
C2 C3 C2 116.6(9) 2_756 . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 C4 121.7(4) 2_756 . ?
O29 C29 C30 103.0(6) . . ?
O29 C29 H29 108.3 . . ?
O29 C29 C28 110.2(6) . . ?
C30 C29 H29 108.3 . . ?
C30 C29 C28 118.3(6) . . ?
C28 C29 H29 108.3 . . ?
C36 N9 C32 122.4(6) . . ?
C33 N9 C36 121.6(7) . . ?
C33 N9 C32 115.9(6) . . ?
C17 C16 H16 109.4 . . ?
O12 C16 H16 109.4 . . ?
O12 C16 C17 113.8(7) . . ?
O12 C16 C15 113.7(7) . . ?
C15 C16 H16 109.4 . . ?
C15 C16 C17 100.9(6) . . ?
O10 C17 N5 107.7(6) . . ?
O10 C17 C16 101.6(6) . . ?
O10 C17 H17 110.6 . . ?
N5 C17 C16 115.3(6) . . ?
N5 C17 H17 110.6 . . ?
C16 C17 H17 110.6 . . ?
H33A O33 H33B 108.7 . . ?
C5 C4 C5 117.3(9) 2_756 . ?
C5 C4 C3 121.4(5) 2_756 . ?
C5 C4 C3 121.4(5) . . ?
O31 C34 N10 119.9(8) . . ?
O31 C34 C35 124.4(9) . . ?
N10 C34 C35 115.7(7) . . ?
N6 C21 N5 114.7(7) . . ?
O13 C21 N5 122.6(7) . . ?
O13 C21 N6 122.6(7) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N12 C42 C41 123.5(7) . . ?
N12 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C11 C10 C9 121.0(5) 2_656 . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 C11 117.9(9) . 2_656 ?
C30 C31 H31 112.4 . . ?
O28 C31 C30 109.3(6) . . ?
O28 C31 H31 112.4 . . ?
O28 C31 C32 108.3(7) . . ?
C32 C31 C30 101.6(6) . . ?
C32 C31 H31 112.4 . . ?
O22 C28 C29 109.7(6) . . ?
O22 C28 H28A 109.7 . . ?
O22 C28 H28B 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C16 O12 H12A 109.5 . . ?
C27 N8 Zn4 121.0(4) . 3_455 ?
C27 N8 Zn4 121.0(4) 2 3_455 ?
C27 N8 C27 118.0(9) 2 . ?
O9 C13 H13A 109.7 . . ?
O9 C13 H13B 109.7 . . ?
O9 C13 C14 110.0(6) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H35A O35 H35B 107.7 . . ?
O11 C15 C16 107.5(7) . . ?
O11 C15 H15 111.6 . . ?
O11 C15 C14 110.8(7) . . ?
C16 C15 H15 111.6 . . ?
C14 C15 C16 103.5(7) . . ?
C14 C15 H15 111.6 . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 C12 119.4(7) . . ?
C10 C11 H11A 120.3 . . ?
C26 C25 C24 121.7(5) 2 . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 C26 116.5(9) 2 . ?
H37A O37 H37B 106.8 . . ?
N9 C36 H36 119.5 . . ?
C35 C36 N9 121.0(8) . . ?
C35 C36 H36 119.5 . . ?
N10 C33 N9 116.0(7) . . ?
O30 C33 N10 122.4(8) . . ?
O30 C33 N9 121.5(7) . . ?
N8 C27 H27A 118.6 . . ?
N8 C27 C26 122.9(6) . . ?
C26 C27 H27A 118.6 . . ?
O29 C32 N9 107.6(6) . . ?
O29 C32 C31 108.7(6) . . ?
O29 C32 H32 108.8 . . ?
N9 C32 C31 114.0(7) . . ?
N9 C32 H32 108.8 . . ?
C31 C32 H32 108.8 . . ?
H36A O36 H36B 106.6 . . ?
O10 C14 C13 108.9(7) . . ?
O10 C14 C15 107.1(6) . . ?
O10 C14 H14 108.0 . . ?
C13 C14 H14 108.0 . . ?
C15 C14 C13 116.6(7) . . ?
C15 C14 H14 108.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(9) . . ?
C36 C35 H35 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?

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
Zn3 N7 C22 C23 179.4(6) . . . . ?
Zn3 N12 C42 C41 180.0(6) 3 . . . ?
Zn1 N1 C1 C2 -179.8(5) . . . . ?
Zn1 N4 C12 C11 -179.6(5) 3_455 . . . ?
Zn2 N3 C7 C8 -179.3(5) . . . . ?
Zn2 N2 C6 C5 -179.6(5) 3 . . . ?
Zn4 N11 C37 C38 -178.9(5) . . . . ?
Zn4 N8 C27 C26 -180.0(5) 3_455 . . . ?
P4 O22 C28 C29 -178.2(5) . . . . ?
P2 O9 C13 C14 -168.1(5) . . . . ?
O3 P1 O2 Zn1 -50.8(4) . . . . ?
O3 P1 O4 Zn2 -128.7(4) . . . . ?
O3 P1 O6 P2 -23.9(4) . . . . ?
O18 P3 O19 Zn4 56.7(5) . . . . ?
O18 P3 O16 Zn3 122.1(4) . . . . ?
O18 P3 O17 Zn5 58.1(3) . . . . ?
O18 P4 O22 C28 -90.5(5) . . . . ?
O18 P4 O20 Zn5 43.1(5) . . . . ?
N7 C22 C23 C24 1.2(12) . . . . ?
O2 P1 O4 Zn2 2.9(5) . . . . ?
O2 P1 O6 P2 -145.3(4) . . . . ?
O4 P1 O2 Zn1 177.7(3) . . . . ?
O4 P1 O6 P2 98.2(4) . . . . ?
O19 P3 O18 P4 -122.8(4) . . . . ?
O19 P3 O16 Zn3 9.0(5) . . . . ?
O19 P3 O17 Zn5 174.1(2) . . . . ?
O22 P4 O18 P3 -166.1(4) . . . . ?
O22 P4 O20 Zn5 152.5(3) . . . . ?
O16 P3 O18 P4 119.3(4) . . . . ?
O16 P3 O19 Zn4 168.9(4) . . . . ?
O16 P3 O17 Zn5 -54.5(4) . . . . ?
O20 P4 O18 P3 -53.3(5) . . . . ?
O20 P4 O22 C28 153.9(5) . . . . ?
O6 P1 O2 Zn1 65.2(4) . . . . ?
O6 P1 O4 Zn2 114.0(4) . . . . ?
O6 P2 O9 C13 -56.9(6) . . . . ?
N11 C37 C38 C39 -2.3(11) . . . . ?
O17 P3 O18 P4 0.7(4) . . . . ?
O17 P3 O19 Zn4 -59.3(5) . . . . ?
O17 P3 O16 Zn3 -124.6(4) . . . . ?
O9 P2 O6 P1 -166.5(4) . . . . ?
O9 C13 C14 O10 -72.4(9) . . . . ?
O9 C13 C14 C15 48.9(9) . . . . ?
O7 P2 O6 P1 77.5(4) . . . . ?
O7 P2 O9 C13 56.9(6) . . . . ?
O27 C30 C29 O29 -167.1(5) . . . . ?
O27 C30 C29 C28 71.1(8) . . . . ?
O27 C30 C31 O28 44.7(9) . . . . ?
O27 C30 C31 C32 158.9(6) . . . . ?
O8 P2 O6 P1 -54.1(5) . . . . ?
O8 P2 O9 C13 -173.4(6) . . . . ?
O21 P4 O18 P3 78.5(4) . . . . ?
O21 P4 O22 C28 23.9(6) . . . . ?
O21 P4 O20 Zn5 -83.0(5) . . . . ?
O29 C29 C28 O22 -73.8(8) . . . . ?
O14 C18 C19 C20 -175.6(8) . . . . ?
N2 C6 C5 C4 -0.9(10) . . . . ?
N4 C12 C11 C10 -0.7(9) . . . . ?
N5 C20 C19 C18 0.5(12) . . . . ?
N6 C18 C19 C20 1.9(11) . . . . ?
C22 N7 C22 C23 -0.6(6) 2 . . . ?
C39 C40 C41 C42 180.0(5) . . . . ?
O31 C34 C35 C36 179.4(9) . . . . ?
C9 C8 C7 N3 -1.3(10) . . . . ?
C9 C10 C11 C12 -179.7(4) . . . . ?
N10 C34 C35 C36 2.2(12) . . . . ?
C24 C25 C26 C27 -180.0(5) . . . . ?
O11 C15 C14 O10 -95.1(7) . . . . ?
O11 C15 C14 C13 142.6(7) . . . . ?
C40 C39 C38 C37 -178.9(5) . . . . ?
C40 C41 C42 N12 0.1(11) . . . . ?
C8 C9 C8 C7 0.6(5) 2_656 . . . ?
C8 C9 C10 C11 -18.9(5) . . . 2_656 ?
C8 C9 C10 C11 -18.9(5) 2_656 . . . ?
C8 C9 C10 C11 161.1(5) . . . . ?
C8 C9 C10 C11 161.1(5) 2_656 . . 2_656 ?
C2 C3 C4 C5 25.9(5) . . . . ?
C2 C3 C4 C5 25.9(5) 2_756 . . 2_756 ?
C2 C3 C4 C5 -154.1(5) 2_756 . . . ?
C2 C3 C4 C5 -154.1(5) . . . 2_756 ?
C23 C24 C23 C22 -0.6(5) 2 . . . ?
C23 C24 C25 C26 -163.1(6) 2 . . . ?
C23 C24 C25 C26 16.9(6) 2 . . 2 ?
C23 C24 C25 C26 -163.1(6) . . . 2 ?
C23 C24 C25 C26 16.9(6) . . . . ?
C6 N2 C6 C5 0.4(5) 2_756 . . . ?
C6 C5 C4 C5 0.4(5) . . . 2_756 ?
C6 C5 C4 C3 -179.6(5) . . . . ?
C37 N11 C37 C38 1.1(5) 2_655 . . . ?
C30 C29 C28 O22 44.3(8) . . . . ?
C30 C31 C32 O29 -14.4(8) . . . . ?
C30 C31 C32 N9 105.6(7) . . . . ?
C7 N3 C7 C8 0.7(5) 2_656 . . . ?
C12 N4 C12 C11 0.4(5) 2_656 . . . ?
C18 N6 C21 N5 2.7(11) . . . . ?
C18 N6 C21 O13 -174.4(7) . . . . ?
O28 C31 C32 O29 100.7(7) . . . . ?
O28 C31 C32 N9 -139.3(6) . . . . ?
C20 N5 C17 O10 56.4(9) . . . . ?
C20 N5 C17 C16 -56.3(9) . . . . ?
C20 N5 C21 N6 0.1(10) . . . . ?
C20 N5 C21 O13 177.1(8) . . . . ?
C41 C40 C41 C42 0.0(5) 2_655 . . . ?
C38 C39 C40 C41 140.4(5) . . . 2_655 ?
C38 C39 C40 C41 -39.6(5) . . . . ?
C38 C39 C40 C41 -39.6(5) 2_655 . . 2_655 ?
C38 C39 C40 C41 140.4(5) 2_655 . . . ?
C38 C39 C38 C37 1.1(5) 2_655 . . . ?
C3 C2 C1 N1 -0.4(10) . . . . ?
C29 O29 C32 N9 -135.7(6) . . . . ?
C29 O29 C32 C31 -11.8(8) . . . . ?
C29 C30 C31 O28 -80.4(7) . . . . ?
C29 C30 C31 C32 33.9(7) . . . . ?
N9 C36 C35 C34 -2.1(13) . . . . ?
C16 C15 C14 O10 19.9(8) . . . . ?
C16 C15 C14 C13 -102.4(8) . . . . ?
C17 O10 C14 C13 133.3(7) . . . . ?
C17 O10 C14 C15 6.4(8) . . . . ?
C17 N5 C20 C19 -178.2(7) . . . . ?
C17 N5 C21 N6 176.7(6) . . . . ?
C17 N5 C21 O13 -6.2(11) . . . . ?
C17 C16 C15 O11 81.1(8) . . . . ?
C17 C16 C15 C14 -36.2(8) . . . . ?
C34 N10 C33 O30 -178.3(9) . . . . ?
C34 N10 C33 N9 4.6(13) . . . . ?
C21 N5 C20 C19 -1.6(11) . . . . ?
C21 N5 C17 O10 -120.3(7) . . . . ?
C21 N5 C17 C16 127.0(7) . . . . ?
C21 N6 C18 O14 174.0(7) . . . . ?
C21 N6 C18 C19 -3.7(11) . . . . ?
C1 N1 C1 C2 0.2(5) 2_756 . . . ?
C1 C2 C3 C2 0.2(5) . . . 2_756 ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C42 N12 C42 C41 0.0(6) 2_655 . . . ?
C10 C9 C8 C7 -179.4(5) . . . . ?
C31 C30 C29 O29 -41.8(6) . . . . ?
C31 C30 C29 C28 -163.6(6) . . . . ?
O12 C16 C17 O10 161.8(6) . . . . ?
O12 C16 C17 N5 -82.1(9) . . . . ?
O12 C16 C15 O11 -41.1(10) . . . . ?
O12 C16 C15 C14 -158.4(7) . . . . ?
N8 C27 C26 C25 0.0(11) . . . . ?
C15 C16 C17 O10 39.6(8) . . . . ?
C15 C16 C17 N5 155.8(7) . . . . ?
C11 C10 C11 C12 0.3(4) 2_656 . . . ?
C25 C24 C23 C22 179.4(5) . . . . ?
C36 N9 C33 N10 -4.2(12) . . . . ?
C36 N9 C33 O30 178.8(8) . . . . ?
C36 N9 C32 O29 34.9(10) . . . . ?
C36 N9 C32 C31 -85.7(9) . . . . ?
C33 N10 C34 O31 179.0(9) . . . . ?
C33 N10 C34 C35 -3.7(12) . . . . ?
C33 N9 C36 C35 3.1(13) . . . . ?
C33 N9 C32 O29 -148.5(7) . . . . ?
C33 N9 C32 C31 90.9(8) . . . . ?
C27 N8 C27 C26 0.0(5) 2 . . . ?
C32 O29 C29 C30 34.0(7) . . . . ?
C32 O29 C29 C28 161.2(6) . . . . ?
C32 N9 C36 C35 179.6(8) . . . . ?
C32 N9 C33 N10 179.1(8) . . . . ?
C32 N9 C33 O30 2.1(12) . . . . ?
C14 O10 C17 N5 -150.7(6) . . . . ?
C14 O10 C17 C16 -29.1(8) . . . . ?
C26 C25 C26 C27 0.0(5) 2 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.995(13)
2 0.005(13)

