#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342942.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_4342942
loop_
_publ_author_name
'Dar, Aijaz A.'
'Sharma, Sunil K.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Is single-4-ring the most basic but elusive secondary building unit that
 transforms to larger structures in zinc phosphate chemistry?
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4882
_journal_page_last               4894
_journal_paper_doi               10.1021/acs.inorgchem.5b00495
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C31 H42 Cl2 N2 O10 P2 Zn2'
_chemical_formula_sum            'C31 H42 Cl2 N2 O10 P2 Zn2'
_chemical_formula_weight         866.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.616(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.966(4)
_cell_length_b                   22.8187(10)
_cell_length_c                   17.504(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3936(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24541
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.4589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0056P)²+19.8068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                6562
_reflns_number_total             7293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00495_si_002.cif
_cod_data_source_block           ajz987
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342936--4342946.cif.
;
_cod_original_sg_symbol_H-M      ' P 21/n '
_cod_database_code               4342942
#BEGIN Tags that were not found in dictionaries:
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1667(6) 0.4552(3) 0.7794(3) 0.0222(13) Uani 1 1 d .
C2 C 0.2055(6) 0.5033(3) 0.8258(3) 0.0243(13) Uani 1 1 d .
C3 C 0.2841(7) 0.4927(3) 0.8981(3) 0.0316(15) Uani 1 1 d .
H3 H 0.3125 0.5242 0.9321 0.038 Uiso 1 1 calc R
C4 C 0.3194(7) 0.4359(3) 0.9189(3) 0.0319(15) Uani 1 1 d .
C5 C 0.2821(6) 0.3893(3) 0.8713(3) 0.0271(14) Uani 1 1 d .
H5 H 0.3113 0.3509 0.8869 0.033 Uiso 1 1 calc R
C6 C 0.2012(6) 0.3979(3) 0.7999(3) 0.0238(13) Uani 1 1 d .
C7 C 0.1574(6) 0.3451(3) 0.7496(3) 0.0278(14) Uani 1 1 d .
H7 H 0.1018 0.3594 0.7009 0.033 Uiso 1 1 calc R
C8 C 0.0698(8) 0.3032(3) 0.7891(4) 0.049(2) Uani 1 1 d .
H8A H 0.0426 0.2699 0.7549 0.073 Uiso 1 1 calc R
H8B H -0.0112 0.3238 0.8003 0.073 Uiso 1 1 calc R
H8C H 0.1220 0.2889 0.8374 0.073 Uiso 1 1 calc R
C9 C 0.2797(8) 0.3125(3) 0.7281(4) 0.0430(18) Uani 1 1 d .
H9B H 0.3367 0.2987 0.7751 0.065 Uiso 1 1 calc R
H9C H 0.3324 0.3389 0.6999 0.065 Uiso 1 1 calc R
H9D H 0.2486 0.2788 0.6953 0.065 Uiso 1 1 calc R
C10 C 0.1698(8) 0.5652(3) 0.8004(4) 0.0350(16) Uani 1 1 d .
C12 C 0.2942(9) 0.5967(3) 0.7801(5) 0.066(3) Uani 1 1 d .
H12A H 0.2694 0.6367 0.7632 0.099 Uiso 1 1 calc R
H12B H 0.3289 0.5756 0.7383 0.099 Uiso 1 1 calc R
H12C H 0.3645 0.5980 0.8256 0.099 Uiso 1 1 calc R
C13 C 0.5469(6) 0.6870(2) 0.5839(3) 0.0226(13) Uani 1 1 d .
C14 C 0.6581(7) 0.6812(3) 0.6415(4) 0.0306(15) Uani 1 1 d .
C15 C 0.7576(7) 0.7254(3) 0.6454(4) 0.0379(17) Uani 1 1 d .
H15 H 0.8355 0.7237 0.6840 0.045 Uiso 1 1 calc R
C16 C 0.7420(8) 0.7704(3) 0.5939(5) 0.046(2) Uani 1 1 d .
C17 C 0.6306(8) 0.7754(3) 0.5374(4) 0.0420(19) Uani 1 1 d .
H17 H 0.6231 0.8077 0.5028 0.050 Uiso 1 1 calc R
C18 C 0.5291(6) 0.7332(3) 0.5313(4) 0.0306(15) Uani 1 1 d .
C19 C 0.4064(7) 0.7379(3) 0.4694(4) 0.0398(17) Uani 1 1 d .
H19 H 0.3403 0.7070 0.4796 0.048 Uiso 1 1 calc R
C20 C 0.3363(9) 0.7976(4) 0.4722(4) 0.069(3) Uani 1 1 d .
H20A H 0.2563 0.7991 0.4322 0.103 Uiso 1 1 calc R
H20B H 0.3995 0.8289 0.4632 0.103 Uiso 1 1 calc R
H20C H 0.3083 0.8030 0.5231 0.103 Uiso 1 1 calc R
C21 C 0.4428(9) 0.7271(3) 0.3892(4) 0.050(2) Uani 1 1 d .
H21A H 0.3608 0.7298 0.3507 0.075 Uiso 1 1 calc R
H21B H 0.4826 0.6879 0.3873 0.075 Uiso 1 1 calc R
H21C H 0.5086 0.7566 0.3779 0.075 Uiso 1 1 calc R
C22 C 0.6735(7) 0.6302(3) 0.6967(4) 0.0363(16) Uani 1 1 d .
H22 H 0.5871 0.6074 0.6872 0.044 Uiso 1 1 calc R
C23 C 0.6939(12) 0.6486(4) 0.7806(5) 0.088(4) Uani 1 1 d .
H23A H 0.7034 0.6137 0.8136 0.131 Uiso 1 1 calc R
H23B H 0.6154 0.6715 0.7910 0.131 Uiso 1 1 calc R
H23C H 0.7761 0.6726 0.7917 0.131 Uiso 1 1 calc R
C24 C 0.7861(9) 0.5899(4) 0.6784(5) 0.067(3) Uani 1 1 d .
H24A H 0.7948 0.5566 0.7140 0.101 Uiso 1 1 calc R
H24B H 0.8719 0.6116 0.6841 0.101 Uiso 1 1 calc R
H24C H 0.7639 0.5757 0.6252 0.101 Uiso 1 1 calc R
C25 C 0.8721(8) 0.4398(4) 0.8961(4) 0.051(2) Uani 1 1 d .
C26 C 0.1109(8) 0.6913(4) 0.6023(5) 0.067(3) Uani 1 1 d .
H26A H 0.0631 0.7290 0.5995 0.100 Uiso 1 1 calc R
H26B H 0.2083 0.6982 0.6033 0.100 Uiso 1 1 calc R
H26C H 0.0963 0.6706 0.6494 0.100 Uiso 1 1 calc R
C31 C 0.6349(7) 0.4616(3) 0.8354(4) 0.0419(18) Uani 1 1 d .
H31 H 0.6125 0.4741 0.8837 0.050 Uiso 1 1 calc R
C34 C 0.6915(7) 0.4266(3) 0.6958(4) 0.0410(18) Uani 1 1 d .
H34 H 0.7113 0.4155 0.6464 0.049 Uiso 1 1 calc R
C38 C 0.5401(7) 0.4615(3) 0.7711(3) 0.0330(15) Uani 1 1 d .
H38 H 0.4516 0.4751 0.7756 0.040 Uiso 1 1 calc R
C39 C 0.7936(7) 0.4247(3) 0.7568(4) 0.0417(18) Uani 1 1 d .
H39 H 0.8814 0.4113 0.7503 0.050 Uiso 1 1 calc R
C49 C 0.7666(7) 0.4429(3) 0.8289(4) 0.0367(17) Uani 1 1 d .
Cl1 Cl 0.41633(19) 0.42302(8) 1.00959(9) 0.0447(5) Uani 1 1 d .
Cl2 Cl 0.8716(2) 0.82224(9) 0.59817(19) 0.0836(9) Uani 1 1 d .
N1 N 0.5638(5) 0.4433(2) 0.7015(3) 0.0233(11) Uani 1 1 d .
N2 N 0.9549(8) 0.4360(4) 0.9473(4) 0.078(2) Uani 1 1 d .
O1 O 0.0748(4) 0.46485(18) 0.7110(2) 0.0216(9) Uani 1 1 d .
O2 O 0.2504(4) 0.44035(18) 0.6273(2) 0.0270(10) Uani 1 1 d .
O3 O 0.1142(4) 0.53390(18) 0.6065(2) 0.0302(10) Uani 1 1 d .
O4 O 0.0036(4) 0.43640(19) 0.5774(2) 0.0351(11) Uani 1 1 d .
O5 O 0.4433(4) 0.64594(16) 0.5803(2) 0.0227(9) Uani 1 1 d .
O6 O 0.4679(5) 0.53858(18) 0.5889(2) 0.0348(11) Uani 1 1 d .
O7 O 0.2973(4) 0.5840(2) 0.4864(2) 0.0345(11) Uani 1 1 d .
O8 O 0.4578(4) 0.40673(17) 0.5228(2) 0.0272(10) Uani 1 1 d .
O9 O 0.0615(5) 0.6576(2) 0.5381(3) 0.0397(12) Uani 1 1 d D
O10 O -0.1933(4) 0.6634(2) 0.4714(3) 0.0398(12) Uani 1 1 d .
P1 P 0.11402(15) 0.46995(6) 0.62547(8) 0.0179(3) Uani 1 1 d .
P2 P 0.43774(16) 0.58683(7) 0.53076(9) 0.0225(3) Uani 1 1 d .
Zn1 Zn 0.42703(7) 0.45896(3) 0.60461(4) 0.01921(17) Uani 1 1 d .
Zn2 Zn 0.12010(7) 0.57714(3) 0.51417(4) 0.02092(17) Uani 1 1 d .
C11 C 0.1061(12) 0.5982(4) 0.8615(5) 0.089(4) Uani 1 1 d U
H11A H 0.0847 0.6383 0.8437 0.134 Uiso 1 1 calc R
H11B H 0.1699 0.5992 0.9098 0.134 Uiso 1 1 calc R
H11C H 0.0225 0.5782 0.8701 0.134 Uiso 1 1 calc R
H9A H -0.0230(16) 0.661(2) 0.529(3) 0.014(16) Uiso 1 1 d D
H10 H 0.104(6) 0.564(3) 0.755(3) 0.026(16) Uiso 1 1 d .
H10A H -0.1990 0.6333 0.4410 0.080 Uiso 1 1 d .
H10B H -0.2693 0.6545 0.4970 0.080 Uiso 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
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
C6 C1 C2 124.0(5) . .
C6 C1 O1 118.2(5) . .
C2 C1 O1 117.5(5) . .
C1 C2 C3 117.3(5) . .
C1 C2 C10 122.5(5) . .
C3 C2 C10 120.2(6) . .
C4 C3 C2 119.1(6) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 122.3(5) . .
C5 C4 Cl1 118.9(5) . .
C3 C4 Cl1 118.8(5) . .
C4 C5 C6 120.3(6) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 116.9(5) . .
C1 C6 C7 124.1(5) . .
C5 C6 C7 119.0(5) . .
C6 C7 C9 111.1(5) . .
C6 C7 C8 111.7(5) . .
C9 C7 C8 109.8(6) . .
C6 C7 H7 108.0 . .
C9 C7 H7 108.0 . .
C8 C7 H7 108.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C9 H9D 109.5 . .
H9B C9 H9D 109.5 . .
H9C C9 H9D 109.5 . .
C2 C10 C11 111.1(6) . .
C2 C10 C12 110.4(6) . .
C11 C10 C12 111.8(7) . .
C2 C10 H10 108(4) . .
C11 C10 H10 107(4) . .
C12 C10 H10 108(4) . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 O5 118.4(5) . .
C14 C13 C18 124.1(6) . .
O5 C13 C18 117.4(5) . .
C13 C14 C15 116.5(6) . .
C13 C14 C22 122.3(6) . .
C15 C14 C22 121.2(6) . .
C16 C15 C14 119.9(7) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 122.6(7) . .
C15 C16 Cl2 118.2(6) . .
C17 C16 Cl2 119.1(6) . .
C16 C17 C18 119.8(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C13 117.0(6) . .
C17 C18 C19 120.5(6) . .
C13 C18 C19 122.5(6) . .
C18 C19 C21 111.8(6) . .
C18 C19 C20 111.3(6) . .
C21 C19 C20 110.3(6) . .
C18 C19 H19 107.8 . .
C21 C19 H19 107.8 . .
C20 C19 H19 107.8 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C14 C22 C23 113.3(6) . .
C14 C22 C24 109.8(6) . .
C23 C22 C24 112.2(7) . .
C14 C22 H22 107.1 . .
C23 C22 H22 107.1 . .
C24 C22 H22 107.1 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C49 178.1(10) . .
O9 C26 H26A 109.5 . .
O9 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O9 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C38 C31 C49 118.5(6) . .
C38 C31 H31 120.8 . .
C49 C31 H31 120.8 . .
N1 C34 C39 123.7(6) . .
N1 C34 H34 118.1 . .
C39 C34 H34 118.1 . .
N1 C38 C31 124.0(6) . .
N1 C38 H38 118.0 . .
C31 C38 H38 118.0 . .
C34 C39 C49 118.6(7) . .
C34 C39 H39 120.7 . .
C49 C39 H39 120.7 . .
C39 C49 C31 118.3(6) . .
C39 C49 C25 120.3(7) . .
C31 C49 C25 121.4(7) . .
C38 N1 C34 116.9(5) . .
C38 N1 Zn1 120.9(4) . .
C34 N1 Zn1 120.5(4) . .
C1 O1 P1 125.8(3) . .
P1 O2 Zn1 138.5(3) . .
P1 O3 Zn2 134.1(3) . .
P1 O4 Zn2 153.1(3) . 3_566
C13 O5 P2 124.0(4) . .
P2 O6 Zn1 141.1(3) . .
P2 O7 Zn2 134.5(3) . .
P2 O8 Zn1 127.2(2) 3_666 .
C26 O9 Zn2 126.9(5) . .
C26 O9 H9A 109(4) . .
Zn2 O9 H9A 111(4) . .
H10A O10 H10B 97.7(4) . .
O4 P1 O3 113.6(3) . .
O4 P1 O2 111.5(3) . .
O3 P1 O2 114.1(2) . .
O4 P1 O1 103.1(2) . .
O3 P1 O1 106.6(2) . .
O2 P1 O1 106.9(2) . .
O7 P2 O6 113.4(3) . .
O7 P2 O8 111.1(2) . 3_666
O6 P2 O8 114.0(3) . 3_666
O7 P2 O5 105.8(2) . .
O6 P2 O5 105.3(2) . .
O8 P2 O5 106.4(2) 3_666 .
O6 Zn1 O2 117.97(19) . .
O6 Zn1 O8 115.20(18) . .
O2 Zn1 O8 105.80(17) . .
O6 Zn1 N1 99.07(19) . .
O2 Zn1 N1 108.00(18) . .
O8 Zn1 N1 110.43(19) . .
O4 Zn2 O3 122.37(19) 3_566 .
O4 Zn2 O7 107.91(19) 3_566 .
O3 Zn2 O7 113.98(19) . .
O4 Zn2 O9 98.85(19) 3_566 .
O3 Zn2 O9 104.64(19) . .
O7 Zn2 O9 106.9(2) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.385(8) .
C1 C2 1.387(8) .
C1 O1 1.412(6) .
C2 C3 1.406(8) .
C2 C10 1.506(8) .
C3 C4 1.377(9) .
C3 H3 0.9500 .
C4 C5 1.367(9) .
C4 Cl1 1.754(6) .
C5 C6 1.396(8) .
C5 H5 0.9500 .
C6 C7 1.518(8) .
C7 C9 1.523(9) .
C7 C8 1.527(8) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9 H9D 0.9800 .
C10 C11 1.522(10) .
C10 C12 1.520(11) .
C10 H10 0.95(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.389(8) .
C13 O5 1.389(7) .
C13 C18 1.393(8) .
C14 C15 1.408(9) .
C14 C22 1.505(9) .
C15 C16 1.360(10) .
C15 H15 0.9500 .
C16 C17 1.376(11) .
C16 Cl2 1.746(7) .
C17 C18 1.390(9) .
C17 H17 0.9500 .
C18 C19 1.511(9) .
C19 C21 1.522(9) .
C19 C20 1.535(10) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.511(10) .
C22 C24 1.522(10) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 N2 1.126(9) .
C25 C49 1.457(9) .
C26 O9 1.390(8) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C31 C38 1.357(9) .
C31 C49 1.401(10) .
C31 H31 0.9500 .
C34 N1 1.346(8) .
C34 C39 1.361(9) .
C34 H34 0.9500 .
C38 N1 1.340(7) .
C38 H38 0.9500 .
C39 C49 1.393(9) .
C39 H39 0.9500 .
N1 Zn1 2.042(4) .
O1 P1 1.607(4) .
O2 P1 1.514(4) .
O2 Zn1 1.910(4) .
O3 P1 1.496(4) .
O3 Zn2 1.902(4) .
O4 P1 1.492(4) .
O4 Zn2 1.896(4) 3_566
O5 P2 1.600(4) .
O6 P2 1.499(4) .
O6 Zn1 1.891(4) .
O7 P2 1.497(4) .
O7 Zn2 1.907(4) .
O8 P2 1.509(4) 3_666
O8 Zn1 1.923(4) .
O9 Zn2 1.991(4) .
O9 H9A 0.836(14) .
O10 H10A 0.866(4) .
O10 H10B 0.958(5) .
P2 O8 1.509(4) 3_666
Zn2 O4 1.896(4) 3_566
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 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
C26 H26A Cl2 0.98 2.86 3.816(9) 166.6 1_455
C34 H34 O7 0.95 2.31 3.217(8) 158.7 3_666
C39 H39 O1 0.95 2.47 3.164(8) 130.3 1_655
O10 H10A O2 0.866(4) 2.082(4) 2.936(6) 169.1(3) 3_566
O10 H10A O4 0.866(4) 2.572(5) 3.159(6) 125.9(3) 3_566
O10 H10B O8 0.958(5) 2.325(4) 3.099(6) 137.4(3) 3_566
C26 H26A Cl2 0.98 2.86 3.816(9) 166.6 1_455
C34 H34 O7 0.95 2.31 3.217(8) 158.7 3_666
C39 H39 O1 0.95 2.47 3.164(8) 130.3 1_655
O10 H10A O2 0.866(4) 2.082(4) 2.936(6) 169.1(3) 3_566
O10 H10A O4 0.866(4) 2.572(5) 3.159(6) 125.9(3) 3_566
O10 H10B O8 0.958(5) 2.325(4) 3.099(6) 137.4(3) 3_566
O9 H9A O10 0.836(14) 1.84(3) 2.634(7) 158(6) .
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_4
C6 C1 C2 C3 -0.4(9) . .
O1 C1 C2 C3 172.8(5) . .
C6 C1 C2 C10 177.9(6) . .
O1 C1 C2 C10 -9.0(9) . .
C1 C2 C3 C4 0.5(9) . .
C10 C2 C3 C4 -177.7(6) . .
C2 C3 C4 C5 0.8(10) . .
C2 C3 C4 Cl1 -179.5(5) . .
C3 C4 C5 C6 -2.4(10) . .
Cl1 C4 C5 C6 177.9(5) . .
C2 C1 C6 C5 -1.1(9) . .
O1 C1 C6 C5 -174.2(5) . .
C2 C1 C6 C7 179.2(6) . .
O1 C1 C6 C7 6.1(9) . .
C4 C5 C6 C1 2.5(9) . .
C4 C5 C6 C7 -177.8(6) . .
C1 C6 C7 C9 118.8(7) . .
C5 C6 C7 C9 -60.9(7) . .
C1 C6 C7 C8 -118.2(7) . .
C5 C6 C7 C8 62.1(8) . .
C1 C2 C10 C11 129.5(7) . .
C3 C2 C10 C11 -52.3(9) . .
C1 C2 C10 C12 -105.9(7) . .
C3 C2 C10 C12 72.3(8) . .
O5 C13 C14 C15 -177.0(5) . .
C18 C13 C14 C15 -0.2(9) . .
O5 C13 C14 C22 3.7(9) . .
C18 C13 C14 C22 -179.5(6) . .
C13 C14 C15 C16 -0.5(9) . .
C22 C14 C15 C16 178.8(6) . .
C14 C15 C16 C17 0.9(11) . .
C14 C15 C16 Cl2 -177.1(5) . .
C15 C16 C17 C18 -0.6(11) . .
Cl2 C16 C17 C18 177.4(5) . .
C16 C17 C18 C13 -0.1(10) . .
C16 C17 C18 C19 -179.7(6) . .
C14 C13 C18 C17 0.5(9) . .
O5 C13 C18 C17 177.4(5) . .
C14 C13 C18 C19 -180.0(6) . .
O5 C13 C18 C19 -3.1(9) . .
C17 C18 C19 C21 69.9(8) . .
C13 C18 C19 C21 -109.6(7) . .
C17 C18 C19 C20 -53.9(9) . .
C13 C18 C19 C20 126.5(7) . .
C13 C14 C22 C23 -124.9(8) . .
C15 C14 C22 C23 55.8(9) . .
C13 C14 C22 C24 108.8(7) . .
C15 C14 C22 C24 -70.5(8) . .
C49 C31 C38 N1 1.5(11) . .
N1 C34 C39 C49 -2.2(12) . .
C34 C39 C49 C31 0.7(11) . .
C34 C39 C49 C25 178.0(7) . .
C38 C31 C49 C39 -0.4(11) . .
C38 C31 C49 C25 -177.7(7) . .
N2 C25 C49 C39 -34(30) . .
N2 C25 C49 C31 143(30) . .
C31 C38 N1 C34 -2.8(10) . .
C31 C38 N1 Zn1 -168.3(5) . .
C39 C34 N1 C38 3.2(10) . .
C39 C34 N1 Zn1 168.8(6) . .
C6 C1 O1 P1 -85.8(6) . .
C2 C1 O1 P1 100.7(6) . .
C14 C13 O5 P2 -90.5(6) . .
C18 C13 O5 P2 92.5(6) . .
Zn2 O4 P1 O3 28.9(8) 3_566 .
Zn2 O4 P1 O2 -101.8(7) 3_566 .
Zn2 O4 P1 O1 143.8(7) 3_566 .
Zn2 O3 P1 O4 -55.0(5) . .
Zn2 O3 P1 O2 74.4(4) . .
Zn2 O3 P1 O1 -167.8(3) . .
Zn1 O2 P1 O4 124.2(4) . .
Zn1 O2 P1 O3 -6.3(5) . .
Zn1 O2 P1 O1 -123.8(4) . .
C1 O1 P1 O4 138.9(5) . .
C1 O1 P1 O3 -101.2(5) . .
C1 O1 P1 O2 21.2(5) . .
Zn2 O7 P2 O6 51.0(5) . .
Zn2 O7 P2 O8 -179.1(4) . 3_666
Zn2 O7 P2 O5 -64.0(5) . .
Zn1 O6 P2 O7 33.5(6) . .
Zn1 O6 P2 O8 -95.0(5) . 3_666
Zn1 O6 P2 O5 148.7(4) . .
C13 O5 P2 O7 -131.8(4) . .
C13 O5 P2 O6 107.9(4) . .
C13 O5 P2 O8 -13.5(5) . 3_666
P2 O6 Zn1 O2 -73.5(5) . .
P2 O6 Zn1 O8 52.7(5) . .
P2 O6 Zn1 N1 170.4(5) . .
P1 O2 Zn1 O6 12.6(5) . .
P1 O2 Zn1 O8 -118.0(4) . .
P1 O2 Zn1 N1 123.7(4) . .
P2 O8 Zn1 O6 30.0(4) 3_666 .
P2 O8 Zn1 O2 162.2(3) 3_666 .
P2 O8 Zn1 N1 -81.2(3) 3_666 .
C38 N1 Zn1 O6 78.0(5) . .
C34 N1 Zn1 O6 -87.0(5) . .
C38 N1 Zn1 O2 -45.4(5) . .
C34 N1 Zn1 O2 149.6(5) . .
C38 N1 Zn1 O8 -160.7(5) . .
C34 N1 Zn1 O8 34.4(5) . .
P1 O3 Zn2 O4 52.9(5) . 3_566
P1 O3 Zn2 O7 -80.0(4) . .
P1 O3 Zn2 O9 163.6(4) . .
P2 O7 Zn2 O4 -170.5(4) . 3_566
P2 O7 Zn2 O3 -31.1(5) . .
P2 O7 Zn2 O9 84.0(4) . .
C26 O9 Zn2 O4 176.7(7) . 3_566
C26 O9 Zn2 O3 49.8(7) . .
C26 O9 Zn2 O7 -71.5(7) . .
