#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:52:23 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176065 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037469
loop_
_publ_author_name
'Suriya Narayanan, Ramakirushnan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Molecular, 1D and 2D assemblies from
 hexakis(3-pyridyloxy)cyclophosphazene containing 20-membered
 metallamacrocyclic motifs.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2273
_journal_page_last               2283
_journal_paper_doi               10.1039/c5dt03537f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C60 H64 N22 O31.4 P6 Zn3, 4(H2 O), 2(N O3), 0.6(O), 2(C H4 O)'
_chemical_formula_sum            'C62 H80 N24 O44 P6 Zn3'
_chemical_formula_weight         2247.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.701(5)
_cell_angle_beta                 90.287(6)
_cell_angle_gamma                100.396(6)
_cell_formula_units_Z            1
_cell_length_a                   11.434(4)
_cell_length_b                   12.410(4)
_cell_length_c                   15.945(5)
_cell_measurement_reflns_used    3241
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.25
_cell_volume                     2177.1(12)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Brucker Smart'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14452
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         4.109
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.532583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0666 before and 0.0323 after correction.
The Ratio of minimum to maximum transmission is 0.5326.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0802
_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)+(0.1550P)²+6.2736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5821
_reflns_number_total             7523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03537f2.cif
_cod_data_source_block           1420482
_cod_depositor_comments
'Adding full bibliography for 7037469--7037472.cif.'
_cod_database_code               7037469
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N11-O19 = N11-O17 = N11-O18
 1.22 with sigma of 0.02
 N11-O18 = N11-O19 = N11-O17
 1.22 with sigma of 0.02
 N11-O18 = N11-O19 = N11-O17
 1.22 with sigma of 0.02
 N11-O18 = N11-O19 = N11-O17
 1.22 with sigma of 0.02
 O1AA-C1B
 1.42 with sigma of 0.002
 O17-O18
 2.2 with sigma of 0.04
 O17-O19
 2.2 with sigma of 0.04
 O18-O19
 2.2 with sigma of 0.04
 O18-O19
 2.2 with sigma of 0.04
 O18-O19
 2.2 with sigma of 0.04
 O18-O19
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N12) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(N12)
\\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(O0AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(O1AA) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: O10(0.7) O8(0.7) O0AA(0.3) O1A(0.3)
 Fixed Uiso: O18(0.30237) O19(0.30482) N11(0.28146) O17(0.30187)
5.a Riding coordinates:
 O13(H13A,H13B), O12(H12A,H12B), O7(H7A,H7B), O20(H20A,H20B), O22(H22A,H22B)
5.b Rotating group:
 O11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30)
5.d Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC)
5.e Idealised tetrahedral OH refined as rotating group:
 O1AA(H1AA)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.0517(5) 0.1705(5) -0.0662(4) 0.0221(11) Uani 1 1 d . . . . .
C2 C 0.0374(5) 0.2610(5) -0.0989(4) 0.0252(12) Uani 1 1 d . . . . .
H2 H 0.0296 0.3282 -0.0602 0.030 Uiso 1 1 calc R . . . .
C3 C 0.0484(5) 0.1652(5) -0.2365(4) 0.0285(13) Uani 1 1 d . . . . .
H3 H 0.0497 0.1636 -0.2963 0.034 Uiso 1 1 calc R . . . .
C4 C 0.0617(5) 0.0706(5) -0.2078(4) 0.0310(14) Uani 1 1 d . . . . .
H4 H 0.0704 0.0047 -0.2477 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0624(5) 0.0712(5) -0.1205(4) 0.0253(12) Uani 1 1 d . . . . .
H5 H 0.0698 0.0064 -0.0993 0.030 Uiso 1 1 calc R . . . .
C6 C -0.0983(5) 0.7238(5) -0.2276(4) 0.0272(13) Uani 1 1 d . . . . .
C7 C -0.0668(5) 0.6327(5) -0.2045(4) 0.0241(12) Uani 1 1 d . . . . .
H7 H -0.0537 0.6330 -0.1456 0.029 Uiso 1 1 calc R . . . .
C8 C -0.0737(6) 0.5440(5) -0.3458(4) 0.0362(15) Uani 1 1 d . . . . .
H8 H -0.0634 0.4810 -0.3882 0.043 Uiso 1 1 calc R . . . .
C9 C -0.1077(9) 0.6316(6) -0.3714(4) 0.055(2) Uani 1 1 d . . . . .
H9 H -0.1235 0.6285 -0.4305 0.066 Uiso 1 1 calc R . . . .
C10 C -0.1192(7) 0.7254(6) -0.3111(4) 0.0438(17) Uani 1 1 d . . . . .
H10 H -0.1409 0.7889 -0.3274 0.053 Uiso 1 1 calc R . . . .
C11 C 0.4292(5) 0.3285(5) -0.0745(3) 0.0231(12) Uani 1 1 d . . . . .
C12 C 0.3552(5) 0.3845(5) -0.1105(4) 0.0304(13) Uani 1 1 d . . . . .
H12 H 0.3245 0.4438 -0.0757 0.036 Uiso 1 1 calc R . . . .
C13 C 0.3706(6) 0.2722(6) -0.2425(4) 0.0375(15) Uani 1 1 d . . . . .
H13 H 0.3504 0.2521 -0.3022 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4436(6) 0.2141(5) -0.2102(4) 0.0321(14) Uani 1 1 d . . . . .
H14 H 0.4729 0.1549 -0.2464 0.039 Uiso 1 1 calc R . . . .
C15 C 0.4740(5) 0.2423(5) -0.1248(4) 0.0281(13) Uani 1 1 d . . . . .
H15 H 0.5251 0.2034 -0.1003 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4400(5) 0.4274(5) 0.2248(4) 0.0256(12) Uani 1 1 d . . . . .
C17 C 0.4731(6) 0.4274(5) 0.3071(4) 0.0332(14) Uani 1 1 d . . . . .
H17 H 0.5131 0.3705 0.3178 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3936(6) 0.5832(6) 0.3565(4) 0.0344(14) Uani 1 1 d . . . . .
H18 H 0.3764 0.6383 0.4031 0.041 Uiso 1 1 calc R . . . .
C19 C 0.3583(5) 0.5880(5) 0.2755(4) 0.0294(13) Uani 1 1 d . . . . .
H19 H 0.3181 0.6457 0.2667 0.035 Uiso 1 1 calc R . . . .
C20 C 0.3815(5) 0.5079(5) 0.2063(4) 0.0268(13) Uani 1 1 d . . . . .
H20 H 0.3583 0.5088 0.1492 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3465(5) -0.0243(5) 0.1713(4) 0.0279(13) Uani 1 1 d . . . . .
C22 C 0.2752(5) -0.1117(5) 0.1969(4) 0.0298(13) Uani 1 1 d . . . . .
H22 H 0.2404 -0.1751 0.1545 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3008(8) -0.0211(6) 0.3360(4) 0.0481(19) Uani 1 1 d . . . . .
H23 H 0.2843 -0.0182 0.3947 0.058 Uiso 1 1 calc R . . . .
C24 C 0.3748(9) 0.0704(7) 0.3141(5) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.4092 0.1329 0.3573 0.072 Uiso 1 1 calc R . . . .
C25 C 0.3974(7) 0.0693(6) 0.2299(4) 0.0411(16) Uani 1 1 d . . . . .
H25 H 0.4463 0.1308 0.2129 0.049 Uiso 1 1 calc R . . . .
C26 C 0.3067(5) -0.0980(5) -0.1197(4) 0.0262(12) Uani 1 1 d . . . . .
C27 C 0.2707(5) -0.2010(5) -0.0979(4) 0.0275(13) Uani 1 1 d . . . . .
H27 H 0.2781 -0.2073 -0.0398 0.033 Uiso 1 1 calc R . . . .
C28 C 0.2181(6) -0.2817(6) -0.2388(4) 0.0388(16) Uani 1 1 d . . . . .
H28 H 0.1907 -0.3471 -0.2815 0.047 Uiso 1 1 calc R . . . .
C29 C 0.2485(6) -0.1807(6) -0.2635(4) 0.0412(17) Uani 1 1 d . . . . .
H29 H 0.2382 -0.1760 -0.3218 0.049 Uiso 1 1 calc R . . . .
C30 C 0.2940(6) -0.0866(6) -0.2028(4) 0.0383(15) Uani 1 1 d . . . . .
H30 H 0.3160 -0.0157 -0.2180 0.046 Uiso 1 1 calc R . . . .
Zn2 Zn 0.00092(6) 0.40293(5) -0.22893(4) 0.0283(2) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.5000 0.5000 0.0552(4) Uani 1 2 d S T P . .
N1 N 0.2618(4) 0.2870(4) 0.0798(3) 0.0215(10) Uani 1 1 d . . . . .
N3 N 0.4343(4) 0.1632(4) 0.0532(3) 0.0242(10) Uani 1 1 d . . . . .
N2 N 0.2030(4) 0.0605(4) 0.0450(3) 0.0245(10) Uani 1 1 d . . . . .
N10 N -0.1796(4) 0.4153(4) -0.0788(3) 0.0265(11) Uani 1 1 d . . . . .
N7 N 0.0338(4) 0.2592(4) -0.1830(3) 0.0284(11) Uani 1 1 d . . . . .
N6 N -0.0542(4) 0.5426(4) -0.2640(3) 0.0255(10) Uani 1 1 d . . . . .
N5 N 0.3259(5) 0.3548(5) -0.1963(4) 0.0385(13) Uani 1 1 d . . . . .
N4 N 0.4507(6) 0.5056(5) 0.3733(3) 0.0392(13) Uani 1 1 d . . . . .
N9 N 0.2524(5) -0.1116(5) 0.2793(3) 0.0358(12) Uani 1 1 d . . . . .
N8 N 0.2257(5) -0.2913(4) -0.1570(3) 0.0313(12) Uani 1 1 d . . . . .
N12 N 0.2598(10) 0.5846(11) 0.5524(6) 0.094(3) Uani 1 1 d . U . . .
O4 O 0.0484(3) 0.1806(3) 0.0221(2) 0.0247(9) Uani 1 1 d . . . . .
O3 O -0.1066(3) 0.8215(3) -0.1668(2) 0.0251(9) Uani 1 1 d . . . . .
O2 O 0.4597(3) 0.3607(3) 0.0138(3) 0.0271(9) Uani 1 1 d . . . . .
O1 O 0.4717(3) 0.3441(3) 0.1620(2) 0.0269(9) Uani 1 1 d . . . . .
O6 O 0.3692(3) -0.0373(3) 0.0836(3) 0.0268(9) Uani 1 1 d . . . . .
O5 O 0.3634(4) -0.0035(3) -0.0619(3) 0.0289(9) Uani 1 1 d . . . . .
O14 O -0.1622(4) 0.3763(3) -0.1568(2) 0.0287(9) Uani 1 1 d . . . . .
O16 O -0.2625(4) 0.3684(4) -0.0431(3) 0.0441(12) Uani 1 1 d . . . . .
O15 O -0.1117(5) 0.5017(4) -0.0401(3) 0.0430(12) Uani 1 1 d . . . . .
O13 O -0.1084(4) 0.2919(4) -0.3269(3) 0.0331(10) Uani 1 1 d . . . . .
H13A H -0.1599 0.3251 -0.3453 0.050 Uiso 1 1 d R . . . .
H13B H -0.1453 0.2355 -0.3079 0.050 Uiso 1 1 d R . . . .
O12 O 0.1566(4) 0.4119(4) -0.2985(3) 0.0439(12) Uani 1 1 d . . . . .
H12A H 0.1430 0.3725 -0.3509 0.066 Uiso 1 1 d R . . . .
H12B H 0.2110 0.3859 -0.2737 0.066 Uiso 1 1 d R . . . .
O11 O 0.1170(4) 0.5042(4) -0.1333(3) 0.0346(10) Uani 1 1 d . . . . .
H11A H 0.0904 0.4971 -0.0837 0.052 Uiso 1 1 d GR . . . .
H11B H 0.1237 0.5734 -0.1373 0.052 Uiso 1 1 d GR . . . .
O9 O 0.1551(7) 0.5670(7) 0.5524(5) 0.088(2) Uani 1 1 d . U . . .
O10 O 0.3209(10) 0.6879(9) 0.5610(7) 0.084(3) Uani 0.7 1 d . U . A 1
O7 O 0.4191(5) 0.3274(5) 0.4762(4) 0.0553(14) Uani 1 1 d . U . . .
H7A H 0.4707 0.2814 0.4883 0.083 Uiso 1 1 d R . . . .
H7B H 0.3927 0.2959 0.4187 0.083 Uiso 1 1 d R . . . .
P2 P 0.16473(12) 0.17756(12) 0.07652(9) 0.0211(3) Uani 1 1 d . . . . .
P1 P 0.39913(12) 0.28213(12) 0.07515(9) 0.0211(3) Uani 1 1 d . . . . .
P3 P 0.33848(12) 0.05218(12) 0.03237(9) 0.0222(4) Uani 1 1 d . . . . .
O20 O 0.8158(9) 0.7491(8) 0.4515(6) 0.114(3) Uani 1 1 d . U . . .
H20A H 0.8774 0.7930 0.4764 0.171 Uiso 1 1 d R . . . .
H20B H 0.7556 0.7803 0.4614 0.171 Uiso 1 1 d R . . . .
O22 O 0.5181(10) 0.1556(9) 0.5175(7) 0.127(3) Uani 1 1 d . U . . .
H22A H 0.5875 0.1934 0.5152 0.191 Uiso 1 1 d R . . . .
H22B H 0.5236 0.0916 0.5270 0.191 Uiso 1 1 d R . . . .
O18 O 0.165(2) 1.009(2) 0.5882(17) 0.302 Uiso 1 1 d D . . . .
O19 O 0.285(2) 0.904(2) 0.5380(18) 0.305 Uiso 1 1 d D . . . .
O8 O 0.2992(9) 0.5062(7) 0.5412(5) 0.0473(18) Uani 0.7 1 d . U . A 1
N11 N 0.272(2) 0.999(2) 0.581(2) 0.281 Uiso 1 1 d D . . . .
O17 O 0.372(2) 1.055(2) 0.5957(18) 0.302 Uiso 1 1 d D . . . .
O0AA O 0.3583(13) 0.5610(14) 0.5388(9) 0.027(3) Uani 0.3 1 d . U . A -1
O1A O 0.2587(19) 0.4030(17) 0.5477(12) 0.060(5) Uani 0.3 1 d . . . A -1
O1AA O 1.0678(10) 0.7520(10) 0.4982(8) 0.135(4) Uani 1 1 d D U . . .
H1AA H 1.0605 0.8161 0.5247 0.162 Uiso 1 1 calc GR . . . .
C1B C 1.1901(11) 0.7437(18) 0.4976(13) 0.163(7) Uani 1 1 d D U . . .
H1BA H 1.2330 0.7959 0.4648 0.245 Uiso 1 1 calc GR . . . .
H1BB H 1.1982 0.6671 0.4712 0.245 Uiso 1 1 calc GR . . . .
H1BC H 1.2236 0.7625 0.5566 0.245 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1040 0.0960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2890 1.4380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 C5 120.2(5) . .
C2 C1 O4 117.7(5) . .
C5 C1 O4 122.0(5) . .
C1 C2 H2 118.6 . .
N7 C2 C1 122.9(5) . .
N7 C2 H2 118.6 . .
C4 C3 H3 118.9 . .
N7 C3 H3 118.9 . .
N7 C3 C4 122.1(6) . .
C3 C4 H4 119.9 . .
C3 C4 C5 120.2(6) . .
C5 C4 H4 119.9 . .
C1 C5 C4 116.7(5) . .
C1 C5 H5 121.6 . .
C4 C5 H5 121.6 . .
C7 C6 O3 121.9(5) . .
C10 C6 C7 121.1(6) . .
C10 C6 O3 116.9(6) . .
C6 C7 H7 119.6 . .
N6 C7 C6 120.8(5) . .
N6 C7 H7 119.6 . .
C9 C8 H8 118.6 . .
N6 C8 H8 118.6 . .
N6 C8 C9 122.7(6) . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.5(6) . .
C10 C9 H9 120.3 . .
C6 C10 C9 117.5(6) . .
C6 C10 H10 121.3 . .
C9 C10 H10 121.3 . .
C12 C11 C15 120.2(5) . .
C12 C11 O2 119.5(5) . .
C15 C11 O2 120.3(5) . .
C11 C12 H12 120.0 . .
N5 C12 C11 120.0(6) . .
N5 C12 H12 120.0 . .
C14 C13 H13 117.9 . .
N5 C13 H13 117.9 . .
N5 C13 C14 124.3(6) . .
C13 C14 H14 120.7 . .
C13 C14 C15 118.6(6) . .
C15 C14 H14 120.7 . .
C11 C15 H15 120.6 . .
C14 C15 C11 118.8(6) . .
C14 C15 H15 120.6 . .
C17 C16 C20 121.1(5) . .
C17 C16 O1 116.1(5) . .
C20 C16 O1 122.7(5) . .
C16 C17 H17 119.1 . .
N4 C17 C16 121.8(6) . .
N4 C17 H17 119.1 . .
C19 C18 H18 118.3 . .
N4 C18 H18 118.3 . .
N4 C18 C19 123.3(6) . .
C18 C19 H19 120.2 . .
C18 C19 C20 119.6(6) . .
C20 C19 H19 120.2 . .
C16 C20 C19 116.4(5) . .
C16 C20 H20 121.8 . .
C19 C20 H20 121.8 . .
C22 C21 C25 120.7(6) . .
C22 C21 O6 117.3(5) . .
C25 C21 O6 121.9(6) . .
C21 C22 H22 118.6 . .
N9 C22 C21 122.7(6) . .
N9 C22 H22 118.6 . .
C24 C23 H23 118.4 . .
N9 C23 H23 118.4 . .
N9 C23 C24 123.3(7) . .
C23 C24 H24 120.3 . .
C25 C24 C23 119.4(7) . .
C25 C24 H24 120.3 . .
C21 C25 H25 121.4 . .
C24 C25 C21 117.1(7) . .
C24 C25 H25 121.4 . .
C27 C26 O5 123.2(5) . .
C30 C26 C27 120.4(6) . .
C30 C26 O5 116.3(6) . .
C26 C27 H27 119.5 . .
N8 C27 C26 120.9(6) . .
N8 C27 H27 119.5 . .
C29 C28 H28 118.8 . .
N8 C28 H28 118.8 . .
N8 C28 C29 122.5(6) . .
C28 C29 H29 120.5 . .
C30 C29 C28 119.1(6) . .
C30 C29 H29 120.5 . .
C26 C30 C29 118.1(6) . .
C26 C30 H30 121.0 . .
C29 C30 H30 121.0 . .
N7 Zn2 O14 82.47(17) . .
N6 Zn2 N7 171.72(18) . .
N6 Zn2 O14 89.25(17) . .
O13 Zn2 N7 87.68(18) . .
O13 Zn2 N6 91.38(18) . .
O13 Zn2 O14 81.77(16) . .
O13 Zn2 O12 95.82(19) . .
O12 Zn2 N7 92.52(19) . .
O12 Zn2 N6 95.76(19) . .
O12 Zn2 O14 174.50(17) . .
O11 Zn2 N7 89.06(18) . .
O11 Zn2 N6 92.22(18) . .
O11 Zn2 O14 100.36(17) . .
O11 Zn2 O13 175.84(17) . .
O11 Zn2 O12 81.74(19) . .
N4 Zn1 N4 180.0 2_666 .
N4 Zn1 O7 89.3(2) 2_666 2_666
N4 Zn1 O7 90.7(2) 2_666 .
N4 Zn1 O7 89.3(2) . .
N4 Zn1 O7 90.7(2) . 2_666
N4 Zn1 O8 89.9(2) . .
N4 Zn1 O8 90.1(2) . 2_666
N4 Zn1 O8 89.9(2) 2_666 2_666
N4 Zn1 O8 90.1(2) 2_666 .
O7 Zn1 O7 180.0 . 2_666
O7 Zn1 O8 77.3(3) . .
O7 Zn1 O8 77.3(3) 2_666 2_666
O7 Zn1 O8 102.7(3) . 2_666
O7 Zn1 O8 102.7(3) 2_666 .
O8 Zn1 O8 180.0 . 2_666
O0AA Zn1 N4 88.6(4) . .
O0AA Zn1 N4 91.4(4) . 2_666
O0AA Zn1 O7 97.3(5) . .
O0AA Zn1 O7 82.7(5) . 2_666
O0AA Zn1 O8 159.9(5) . 2_666
O0AA Zn1 O8 20.0(5) . .
P2 N1 P1 121.4(3) . .
P1 N3 P3 122.3(3) . .
P2 N2 P3 120.8(3) . .
O16 N10 O14 119.7(5) . .
O16 N10 O15 121.3(5) . .
O15 N10 O14 119.0(5) . .
C2 N7 Zn2 120.2(4) . .
C3 N7 C2 117.9(5) . .
C3 N7 Zn2 121.9(4) . .
C7 N6 Zn2 121.0(4) . .
C8 N6 C7 118.4(5) . .
C8 N6 Zn2 120.6(4) . .
C13 N5 C12 118.1(6) . .
C17 N4 Zn1 120.4(4) . .
C18 N4 C17 117.8(5) . .
C18 N4 Zn1 121.8(4) . .
C23 N9 C22 116.8(6) . .
C27 N8 C28 118.9(6) . .
O9 N12 O10 121.1(12) . .
O9 N12 O0AA 155.8(16) . .
O8 N12 O9 113.5(13) . .
O8 N12 O10 125.4(12) . .
O8 N12 O0AA 43.4(8) . .
O0AA N12 O10 82.1(12) . .
C1 O4 P2 120.2(3) . .
C6 O3 P2 124.5(4) . 2_565
C11 O2 P1 118.2(3) . .
C16 O1 P1 127.1(3) . .
C21 O6 P3 119.4(3) . .
C26 O5 P3 133.4(4) . .
N10 O14 Zn2 129.3(3) . .
Zn2 O13 H13A 110.0 . .
Zn2 O13 H13B 110.0 . .
H13A O13 H13B 108.8 . .
Zn2 O12 H12A 111.4 . .
Zn2 O12 H12B 110.4 . .
H12A O12 H12B 107.9 . .
Zn2 O11 H11A 109.8 . .
Zn2 O11 H11B 110.1 . .
H11A O11 H11B 108.7 . .
N12 O10 O0AA 46.3(8) . .
Zn1 O7 H7A 112.9 . .
Zn1 O7 H7B 115.0 . .
H7A O7 H7B 103.6 . .
N1 P2 O4 111.1(2) . .
N1 P2 O3 110.8(2) . 2_565
N2 P2 N1 118.0(2) . .
N2 P2 O4 108.7(2) . .
N2 P2 O3 108.3(2) . 2_565
O3 P2 O4 98.2(2) 2_565 .
N1 P1 O2 109.5(2) . .
N1 P1 O1 112.5(2) . .
N3 P1 N1 117.4(2) . .
N3 P1 O2 111.7(2) . .
N3 P1 O1 105.2(2) . .
O1 P1 O2 99.0(2) . .
N3 P3 N2 118.4(3) . .
N3 P3 O6 111.1(2) . .
N2 P3 O6 108.0(2) . .
O5 P3 N3 104.0(2) . .
O5 P3 N2 112.9(2) . .
O5 P3 O6 101.1(2) . .
H20A O20 H20B 109.4 . .
H22A O22 H22B 109.5 . .
N12 O8 Zn1 123.9(9) . .
N12 O8 O1A 133.5(14) . .
O0AA O8 Zn1 50.2(11) . .
O0AA O8 N12 74.2(12) . .
O0AA O8 O1A 151.0(17) . .
O1A O8 Zn1 102.6(10) . .
O18 N11 O19 113.3(16) . .
O17 N11 O18 140(2) . .
O17 N11 O19 106(2) . .
N12 O0AA Zn1 169.1(13) . .
N12 O0AA O10 51.5(9) . .
O10 O0AA Zn1 136.3(11) . .
O8 O0AA Zn1 109.8(14) . .
O8 O0AA N12 62.4(11) . .
O8 O0AA O10 113.7(13) . .
C1B O1AA H1AA 109.5 . .
O1AA C1B H1BA 109.5 . .
O1AA C1B H1BB 109.5 . .
O1AA C1B H1BC 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.365(8) .
C1 C5 1.381(8) .
C1 O4 1.389(7) .
C2 H2 0.9500 .
C2 N7 1.338(8) .
C3 H3 0.9500 .
C3 C4 1.376(9) .
C3 N7 1.336(8) .
C4 H4 0.9500 .
C4 C5 1.390(8) .
C5 H5 0.9500 .
C6 C7 1.362(9) .
C6 C10 1.356(9) .
C6 O3 1.409(7) .
C7 H7 0.9500 .
C7 N6 1.343(7) .
C8 H8 0.9500 .
C8 C9 1.352(10) .
C8 N6 1.326(8) .
C9 H9 0.9500 .
C9 C10 1.379(10) .
C10 H10 0.9500 .
C11 C12 1.378(8) .
C11 C15 1.379(8) .
C11 O2 1.407(7) .
C12 H12 0.9500 .
C12 N5 1.366(8) .
C13 H13 0.9500 .
C13 C14 1.359(9) .
C13 N5 1.319(9) .
C14 H14 0.9500 .
C14 C15 1.362(9) .
C15 H15 0.9500 .
C16 C17 1.364(8) .
C16 C20 1.376(8) .
C16 O1 1.386(7) .
C17 H17 0.9500 .
C17 N4 1.340(8) .
C18 H18 0.9500 .
C18 C19 1.366(9) .
C18 N4 1.325(9) .
C19 H19 0.9500 .
C19 C20 1.389(8) .
C20 H20 0.9500 .
C21 C22 1.368(9) .
C21 C25 1.369(9) .
C21 O6 1.405(7) .
C22 H22 0.9500 .
C22 N9 1.340(8) .
C23 H23 0.9500 .
C23 C24 1.395(11) .
C23 N9 1.320(9) .
C24 H24 0.9500 .
C24 C25 1.366(11) .
C25 H25 0.9500 .
C26 C27 1.385(9) .
C26 C30 1.370(9) .
C26 O5 1.388(7) .
C27 H27 0.9500 .
C27 N8 1.330(8) .
C28 H28 0.9500 .
C28 C29 1.375(10) .
C28 N8 1.337(8) .
C29 H29 0.9500 .
C29 C30 1.374(9) .
C30 H30 0.9500 .
Zn2 N7 2.151(5) .
Zn2 N6 2.121(5) .
Zn2 O14 2.205(4) .
Zn2 O13 2.095(4) .
Zn2 O12 2.100(5) .
Zn2 O11 2.065(4) .
Zn1 N4 2.113(5) .
Zn1 N4 2.113(5) 2_666
Zn1 O7 2.130(6) .
Zn1 O7 2.130(6) 2_666
Zn1 O8 2.401(10) 2_666
Zn1 O8 2.401(10) .
Zn1 O0AA 1.960(13) .
N1 P2 1.583(5) .
N1 P1 1.583(5) .
N3 P1 1.571(5) .
N3 P3 1.573(5) .
N2 P2 1.578(5) .
N2 P3 1.583(5) .
N10 O14 1.271(6) .
N10 O16 1.226(7) .
N10 O15 1.248(6) .
N12 O9 1.177(12) .
N12 O10 1.325(15) .
N12 O8 1.127(13) .
N12 O0AA 1.224(17) .
O4 P2 1.595(4) .
O3 P2 1.587(4) 2_565
O2 P1 1.593(4) .
O1 P1 1.589(4) .
O6 P3 1.591(4) .
O5 P3 1.573(4) .
O13 H13A 0.8600 .
O13 H13B 0.8606 .
O12 H12A 0.8758 .
O12 H12B 0.8771 .
O11 H11A 0.8631 .
O11 H11B 0.8637 .
O10 O0AA 1.676(19) .
O7 H7A 0.9370 .
O7 H7B 0.9445 .
P2 O3 1.587(4) 2_565
O20 H20A 0.8495 .
O20 H20B 0.8499 .
O22 H22A 0.8504 .
O22 H22B 0.8501 .
O18 N11 1.248(10) .
O19 N11 1.276(10) .
O8 O0AA 0.875(15) .
O8 O1A 1.31(2) .
N11 O17 1.226(10) .
O1AA H1AA 0.8400 .
O1AA C1B 1.421(2) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
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
O13 H13B N9 0.86 1.92 2.769(7) 169.1 2
O12 H12A O20 0.88 2.09 2.881(11) 150.4 2_665
O12 H12A O1A 0.88 2.14 2.71(2) 122.0 1_554
O12 H12B N5 0.88 1.94 2.800(7) 166.7 .
O11 H11A O15 0.86 1.99 2.781(7) 152.8 2_565
O11 H11B N8 0.86 1.95 2.718(7) 147.9 1_565
O7 H7A O22 0.94 1.88 2.775(12) 158.1 .
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_4
C1 C2 N7 C3 -2.0(8) .
C1 C2 N7 Zn2 176.5(4) .
C1 O4 P2 N1 69.8(4) .
C1 O4 P2 N2 -61.6(4) .
C1 O4 P2 O3 -174.1(4) 2_565
C2 C1 C5 C4 2.1(8) .
C2 C1 O4 P2 -113.8(5) .
C3 C4 C5 C1 -1.3(9) .
C4 C3 N7 C2 2.8(9) .
C4 C3 N7 Zn2 -175.6(5) .
C5 C1 C2 N7 -0.5(9) .
C5 C1 O4 P2 69.8(6) .
C6 C7 N6 C8 -0.4(8) .
C6 C7 N6 Zn2 177.7(4) .
C7 C6 C10 C9 0.2(11) .
C7 C6 O3 P2 -42.4(7) 2_565
C8 C9 C10 C6 -1.6(13) .
C9 C8 N6 C7 -1.2(10) .
C9 C8 N6 Zn2 -179.3(6) .
C10 C6 C7 N6 0.9(9) .
C10 C6 O3 P2 139.7(5) 2_565
C11 C12 N5 C13 -0.1(9) .
C11 O2 P1 N1 -68.6(4) .
C11 O2 P1 N3 63.2(4) .
C11 O2 P1 O1 173.5(4) .
C12 C11 C15 C14 0.0(9) .
C12 C11 O2 P1 105.6(5) .
C13 C14 C15 C11 0.2(9) .
C14 C13 N5 C12 0.3(10) .
C15 C11 C12 N5 0.0(9) .
C15 C11 O2 P1 -75.0(6) .
C16 C17 N4 C18 0.7(10) .
C16 C17 N4 Zn1 178.5(5) .
C16 O1 P1 N1 -23.0(5) .
C16 O1 P1 N3 -151.9(5) .
C16 O1 P1 O2 92.6(5) .
C17 C16 C20 C19 -0.2(9) .
C17 C16 O1 P1 146.3(5) .
C18 C19 C20 C16 0.0(9) .
C19 C18 N4 C17 -0.9(10) .
C19 C18 N4 Zn1 -178.6(5) .
C20 C16 C17 N4 -0.2(10) .
C20 C16 O1 P1 -35.5(8) .
C21 C22 N9 C23 1.2(9) .
C21 O6 P3 N3 76.6(4) .
C21 O6 P3 N2 -54.8(4) .
C21 O6 P3 O5 -173.5(4) .
C22 C21 C25 C24 0.7(11) .
C22 C21 O6 P3 124.0(5) .
C23 C24 C25 C21 -1.1(13) .
C24 C23 N9 C22 -1.6(11) .
C25 C21 C22 N9 -0.8(9) .
C25 C21 O6 P3 -58.9(7) .
C26 C27 N8 C28 1.4(9) .
C26 O5 P3 N3 -175.2(5) .
C26 O5 P3 N2 -45.6(6) .
C26 O5 P3 O6 69.6(5) .
C27 C26 C30 C29 -2.1(10) .
C27 C26 O5 P3 -46.7(8) .
C28 C29 C30 C26 -0.2(10) .
C29 C28 N8 C27 -3.9(10) .
C30 C26 C27 N8 1.6(9) .
C30 C26 O5 P3 137.2(5) .
Zn1 O8 O0AA N12 171.8(11) .
Zn1 O8 O0AA O10 176.0(19) .
N7 C3 C4 C5 -1.2(9) .
N6 C8 C9 C10 2.2(13) .
N5 C13 C14 C15 -0.4(10) .
N4 C18 C19 C20 0.5(10) .
N9 C23 C24 C25 1.6(14) .
N8 C28 C29 C30 3.3(11) .
N12 O10 O0AA Zn1 169.8(16) .
N12 O10 O0AA O8 -4.7(13) .
N12 O8 O0AA Zn1 -171.8(11) .
N12 O8 O0AA O10 4.2(11) .
O4 C1 C2 N7 -177.0(5) .
O4 C1 C5 C4 178.4(5) .
O3 C6 C7 N6 -176.9(5) .
O3 C6 C10 C9 178.1(7) .
O2 C11 C12 N5 179.3(5) .
O2 C11 C15 C14 -179.3(5) .
O1 C16 C17 N4 178.0(6) .
O1 C16 C20 C19 -178.3(5) .
O6 C21 C22 N9 176.3(5) .
O6 C21 C25 C24 -176.3(7) .
O5 C26 C27 N8 -174.3(5) .
O5 C26 C30 C29 174.0(6) .
O16 N10 O14 Zn2 -159.2(4) .
O15 N10 O14 Zn2 21.3(7) .
O9 N12 O10 O0AA -172.5(14) .
O9 N12 O8 Zn1 163.3(7) .
O9 N12 O8 O0AA 170.9(14) .
O9 N12 O8 O1A -19(2) .
O9 N12 O0AA Zn1 25(9) .
O9 N12 O0AA O10 164(3) .
O9 N12 O0AA O8 -21(3) .
O10 N12 O8 Zn1 -13.5(15) .
O10 N12 O8 O0AA -5.9(16) .
O10 N12 O8 O1A 164.3(15) .
O10 N12 O0AA Zn1 -140(7) .
O10 N12 O0AA O8 175.1(13) .
P2 N1 P1 N3 9.1(4) .
P2 N1 P1 O2 137.8(3) .
P2 N1 P1 O1 -113.2(3) .
P2 N2 P3 N3 0.9(5) .
P2 N2 P3 O6 128.1(3) .
P2 N2 P3 O5 -120.9(3) .
P1 N1 P2 N2 -15.4(4) .
P1 N1 P2 O4 -141.9(3) .
P1 N1 P2 O3 110.1(3) 2_565
P1 N3 P3 N2 -7.6(5) .
P1 N3 P3 O6 -133.4(3) .
P1 N3 P3 O5 118.6(3) .
P3 N3 P1 N1 2.7(5) .
P3 N3 P1 O2 -125.0(3) .
P3 N3 P1 O1 128.6(3) .
P3 N2 P2 N1 10.3(5) .
P3 N2 P2 O4 137.8(3) .
P3 N2 P2 O3 -116.5(3) 2_565
O8 N12 O10 O0AA 4.1(11) .
O8 N12 O0AA Zn1 45(7) .
O8 N12 O0AA O10 -175.1(13) .
O0AA N12 O8 Zn1 -7.6(11) .
O0AA N12 O8 O1A 170(2) .
O1A O8 O0AA Zn1 23(4) .
O1A O8 O0AA N12 -165(3) .
O1A O8 O0AA O10 -161(2) .
