#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342941.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_4342941
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         'C70 H96 I4 N8 O18 P4 Zn4'
_chemical_formula_sum            'C70 H96 I4 N8 O18 P4 Zn4'
_chemical_formula_weight         2230.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.138(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.442(8)
_cell_length_b                   10.244(2)
_cell_length_c                   28.059(7)
_cell_measurement_temperature    293(2)
_cell_volume                     8801(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.6225
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0555
_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)+(0.0680P)²+116.8868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                7465
_reflns_number_total             7754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00495_si_002.cif
_cod_data_source_block           ajz642
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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      'C 2/c'
_cod_database_code               4342941
#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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
I2 I 0.776876(17) 0.61874(6) 0.44831(2) 0.05289(19) Uani 1 1 d .
I1 I 0.276072(18) 0.70008(6) 0.41956(2) 0.05491(19) Uani 1 1 d .
Zn2 Zn 0.452112(19) 0.54192(6) 0.29415(2) 0.01408(16) Uani 1 1 d .
Zn1 Zn 0.55050(2) 0.85022(6) 0.31925(2) 0.01713(17) Uani 1 1 d .
P1 P 0.44699(5) 0.85734(14) 0.29325(5) 0.0164(3) Uani 1 1 d .
P2 P 0.55221(4) 0.53336(14) 0.32124(5) 0.0153(3) Uani 1 1 d .
O2 O 0.49165(13) 0.8843(4) 0.32584(15) 0.0246(9) Uani 1 1 d .
O7 O 0.50934(12) 0.5110(4) 0.33641(14) 0.0212(9) Uani 1 1 d .
O5 O 0.58610(12) 0.4455(4) 0.35955(13) 0.0165(8) Uani 1 1 d .
O9 O 0.51081(19) 0.3376(5) 0.41350(19) 0.0411(13) Uani 1 1 d .
H9 H 0.5199 0.3968 0.3989 0.062 Uiso 1 1 calc R
O1 O 0.41352(12) 0.9436(4) 0.31621(14) 0.0186(8) Uani 1 1 d .
O3 O 0.43279(14) 0.7180(4) 0.29519(16) 0.0239(9) Uani 1 1 d .
O6 O 0.56865(14) 0.6710(4) 0.32714(16) 0.0275(10) Uani 1 1 d .
O8 O 0.44954(12) 0.4787(4) 0.22919(13) 0.0203(8) Uani 1 1 d .
O4 O 0.44220(14) 0.9147(4) 0.24313(15) 0.0271(9) Uani 1 1 d .
N3 N 0.40891(15) 0.4372(4) 0.32133(17) 0.0177(9) Uani 1 1 d .
N4 N 0.4353(2) 0.2411(6) 0.2985(3) 0.0423(15) Uani 1 1 d .
H4B H 0.4529 0.2842 0.2850 0.051 Uiso 1 1 calc R
H4A H 0.4352 0.1571 0.2977 0.051 Uiso 1 1 calc R
N1 N 0.59243(16) 0.9480(5) 0.37239(17) 0.0231(11) Uani 1 1 d .
N2 N 0.5407(2) 1.0913(6) 0.3863(2) 0.0467(17) Uani 1 1 d D
C1 C 0.38236(19) 0.8871(5) 0.3387(2) 0.0193(12) Uani 1 1 d .
C15 C 0.6807(2) 0.5863(7) 0.4440(2) 0.0270(13) Uani 1 1 d .
H15 H 0.6879 0.6285 0.4741 0.032 Uiso 1 1 calc R
C2 C 0.39331(19) 0.8742(6) 0.3900(2) 0.0231(12) Uani 1 1 d .
C13 C 0.62909(18) 0.4850(6) 0.3796(2) 0.0179(11) Uani 1 1 d .
C18 C 0.66122(19) 0.4530(6) 0.3543(2) 0.0209(12) Uani 1 1 d .
C35 C 0.4817(3) 0.3884(8) 0.4396(3) 0.0442(19) Uani 1 1 d .
H35C H 0.4822 0.4820 0.4382 0.053 Uiso 1 1 calc R
H35A H 0.4902 0.3605 0.4731 0.053 Uiso 1 1 calc R
H35B H 0.4528 0.3576 0.4255 0.053 Uiso 1 1 calc R
C9 C 0.2937(3) 0.9774(9) 0.2413(3) 0.054(2) Uani 1 1 d .
H9A H 0.2890 0.9980 0.2072 0.065 Uiso 1 1 calc R
H9C H 0.3019 1.0552 0.2603 0.065 Uiso 1 1 calc R
H9B H 0.2673 0.9429 0.2481 0.065 Uiso 1 1 calc R
C14 C 0.63745(19) 0.5487(6) 0.4244(2) 0.0228(12) Uani 1 1 d .
C4 C 0.3218(2) 0.7829(6) 0.3839(3) 0.0278(14) Uani 1 1 d .
C7 C 0.3299(2) 0.8765(8) 0.2548(2) 0.0363(16) Uani 1 1 d .
H7 H 0.3558 0.9124 0.2456 0.044 Uiso 1 1 calc R
C22 C 0.6031(2) 0.5708(7) 0.4531(2) 0.0313(15) Uani 1 1 d .
H22 H 0.5746 0.5562 0.4309 0.038 Uiso 1 1 calc R
C3 C 0.3618(2) 0.8204(6) 0.4119(2) 0.0285(14) Uani 1 1 d .
H3 H 0.3678 0.8098 0.4457 0.034 Uiso 1 1 calc R
C20 C 0.6869(2) 0.3744(8) 0.2795(2) 0.0359(16) Uani 1 1 d .
H20C H 0.6944 0.4629 0.2737 0.043 Uiso 1 1 calc R
H20A H 0.6770 0.3303 0.2488 0.043 Uiso 1 1 calc R
H20B H 0.7122 0.3305 0.2984 0.043 Uiso 1 1 calc R
C10 C 0.4371(2) 0.9146(7) 0.4196(2) 0.0312(14) Uani 1 1 d .
H10 H 0.4519 0.9628 0.3978 0.037 Uiso 1 1 calc R
C30 C 0.4077(2) 0.3051(6) 0.3209(2) 0.0283(14) Uani 1 1 d .
C8 C 0.3187(3) 0.7510(11) 0.2275(3) 0.065(3) Uani 1 1 d .
H8C H 0.2932 0.7135 0.2356 0.078 Uiso 1 1 calc R
H8A H 0.3427 0.6913 0.2364 0.078 Uiso 1 1 calc R
H8B H 0.3129 0.7675 0.1929 0.078 Uiso 1 1 calc R
C27 C 0.6561(3) 1.0766(9) 0.4392(3) 0.052(2) Uani 1 1 d .
H27 H 0.6777 1.1201 0.4618 0.062 Uiso 1 1 calc R
C5 C 0.3124(2) 0.7997(6) 0.3339(2) 0.0286(14) Uani 1 1 d .
H5 H 0.2853 0.7732 0.3155 0.034 Uiso 1 1 calc R
C32 C 0.3506(3) 0.3068(7) 0.3648(3) 0.0429(18) Uani 1 1 d .
H32 H 0.3311 0.2632 0.3797 0.051 Uiso 1 1 calc R
C24 C 0.6075(4) 0.4751(9) 0.4944(4) 0.078(4) Uani 1 1 d .
H24B H 0.6361 0.4827 0.5155 0.094 Uiso 1 1 calc R
H24A H 0.6035 0.3881 0.4814 0.094 Uiso 1 1 calc R
H24C H 0.5858 0.4934 0.5126 0.094 Uiso 1 1 calc R
C34 C 0.3806(2) 0.5024(6) 0.3429(2) 0.0267(13) Uani 1 1 d .
H34 H 0.3810 0.5932 0.3427 0.032 Uiso 1 1 calc R
C17 C 0.70355(19) 0.4946(6) 0.3749(2) 0.0245(13) Uani 1 1 d .
H17 H 0.7259 0.4775 0.3590 0.029 Uiso 1 1 calc R
C6 C 0.34170(19) 0.8541(6) 0.3103(2) 0.0234(13) Uani 1 1 d .
C16 C 0.71242(19) 0.5608(7) 0.4186(2) 0.0276(14) Uani 1 1 d .
C19 C 0.65090(19) 0.3734(6) 0.3075(2) 0.0239(13) Uani 1 1 d .
H19 H 0.6248 0.4114 0.2861 0.029 Uiso 1 1 calc R
C26 C 0.6147(3) 1.1206(8) 0.4301(3) 0.047(2) Uani 1 1 d .
H26 H 0.6078 1.1944 0.4461 0.056 Uiso 1 1 calc R
C29 C 0.6341(2) 0.9071(7) 0.3828(2) 0.0339(15) Uani 1 1 d .
H29 H 0.6410 0.8331 0.3668 0.041 Uiso 1 1 calc R
C33 C 0.3518(2) 0.4418(7) 0.3647(3) 0.0369(16) Uani 1 1 d .
H33 H 0.3332 0.4900 0.3793 0.044 Uiso 1 1 calc R
C28 C 0.6671(3) 0.9677(9) 0.4155(3) 0.048(2) Uani 1 1 d .
H28 H 0.6956 0.9370 0.4215 0.057 Uiso 1 1 calc R
C11 C 0.4331(3) 1.0060(10) 0.4607(3) 0.059(2) Uani 1 1 d .
H11B H 0.4184 0.9619 0.4826 0.071 Uiso 1 1 calc R
H11A H 0.4166 1.0816 0.4474 0.071 Uiso 1 1 calc R
H11C H 0.4617 1.0322 0.4783 0.071 Uiso 1 1 calc R
C21 C 0.6398(3) 0.2326(7) 0.3185(3) 0.0392(17) Uani 1 1 d .
H21B H 0.6298 0.1862 0.2883 0.047 Uiso 1 1 calc R
H21A H 0.6173 0.2328 0.3366 0.047 Uiso 1 1 calc R
H21C H 0.6654 0.1906 0.3374 0.047 Uiso 1 1 calc R
C25 C 0.5815(2) 1.0530(7) 0.3958(2) 0.0316(15) Uani 1 1 d .
C31 C 0.3782(2) 0.2381(7) 0.3429(3) 0.0374(16) Uani 1 1 d .
H31 H 0.3775 0.1474 0.3426 0.045 Uiso 1 1 calc R
C12 C 0.4651(3) 0.7954(9) 0.4382(4) 0.060(2) Uani 1 1 d .
H12A H 0.4509 0.7441 0.4587 0.072 Uiso 1 1 calc R
H12B H 0.4931 0.8233 0.4567 0.072 Uiso 1 1 calc R
H12C H 0.4688 0.7437 0.4109 0.072 Uiso 1 1 calc R
C23 C 0.6030(4) 0.7068(9) 0.4733(4) 0.078(4) Uani 1 1 d .
H23A H 0.5758 0.7227 0.4823 0.093 Uiso 1 1 calc R
H23C H 0.6067 0.7689 0.4489 0.093 Uiso 1 1 calc R
H23B H 0.6266 0.7157 0.5017 0.093 Uiso 1 1 calc R
H2A H 0.5222 1.0442 0.3729 0.080 Uiso 1 1 d D
H2B H 0.5329 1.1521 0.3994 0.080 Uiso 1 1 d 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'
I I -0.4742 1.8119 '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
O3 Zn2 O8 112.91(18) . .
O3 Zn2 O7 113.54(18) . .
O8 Zn2 O7 110.97(16) . .
O3 Zn2 N3 104.70(18) . .
O8 Zn2 N3 107.09(18) . .
O7 Zn2 N3 107.04(18) . .
O6 Zn1 O2 115.32(19) . .
O6 Zn1 O4 109.74(19) . 2_655
O2 Zn1 O4 109.78(19) . 2_655
O6 Zn1 N1 105.2(2) . .
O2 Zn1 N1 108.58(19) . .
O4 Zn1 N1 107.89(19) 2_655 .
O3 P1 O4 116.1(3) . .
O3 P1 O2 113.2(2) . .
O4 P1 O2 112.1(3) . .
O3 P1 O1 106.2(2) . .
O4 P1 O1 102.9(2) . .
O2 P1 O1 104.9(2) . .
O6 P2 O8 113.0(3) . 2_655
O6 P2 O7 114.6(3) . .
O8 P2 O7 111.1(2) 2_655 .
O6 P2 O5 107.1(2) . .
O8 P2 O5 107.2(2) 2_655 .
O7 P2 O5 102.9(2) . .
P1 O2 Zn1 133.2(3) . .
P2 O7 Zn2 124.2(2) . .
C13 O5 P2 122.7(3) . .
C35 O9 H9 109.5 . .
C1 O1 P1 122.5(3) . .
P1 O3 Zn2 143.3(3) . .
P2 O6 Zn1 143.2(3) . .
P2 O8 Zn2 138.5(3) 2_655 .
P1 O4 Zn1 135.1(3) . 2_655
C30 N3 C34 118.4(5) . .
C30 N3 Zn2 123.3(4) . .
C34 N3 Zn2 118.3(4) . .
C30 N4 H4B 120.0 . .
C30 N4 H4A 120.0 . .
H4B N4 H4A 120.0 . .
C29 N1 C25 119.2(6) . .
C29 N1 Zn1 116.6(4) . .
C25 N1 Zn1 124.2(4) . .
C25 N2 H2A 119.9(7) . .
C25 N2 H2B 122.4(7) . .
H2A N2 H2B 115.8(8) . .
C6 C1 O1 119.2(5) . .
C6 C1 C2 123.0(5) . .
O1 C1 C2 117.7(5) . .
C16 C15 C14 119.9(6) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C3 C2 C1 117.1(6) . .
C3 C2 C10 121.4(6) . .
C1 C2 C10 121.4(5) . .
C14 C13 C18 124.0(5) . .
C14 C13 O5 117.8(5) . .
C18 C13 O5 118.1(5) . .
C17 C18 C13 116.8(5) . .
C17 C18 C19 121.3(5) . .
C13 C18 C19 121.9(5) . .
O9 C35 H35C 109.5 . .
O9 C35 H35A 109.5 . .
H35C C35 H35A 109.5 . .
O9 C35 H35B 109.5 . .
H35C C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
H9C C9 H9B 109.5 . .
C13 C14 C15 116.8(5) . .
C13 C14 C22 123.0(5) . .
C15 C14 C22 120.1(5) . .
C3 C4 C5 120.2(6) . .
C3 C4 I1 118.3(5) . .
C5 C4 I1 121.5(5) . .
C8 C7 C9 112.4(7) . .
C8 C7 C6 111.4(6) . .
C9 C7 C6 110.4(6) . .
C8 C7 H7 107.5 . .
C9 C7 H7 107.5 . .
C6 C7 H7 107.5 . .
C24 C22 C14 111.3(6) . .
C24 C22 C23 108.8(7) . .
C14 C22 C23 113.8(6) . .
C24 C22 H22 107.6 . .
C14 C22 H22 107.6 . .
C23 C22 H22 107.6 . .
C4 C3 C2 120.5(6) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C19 C20 H20C 109.5 . .
C19 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C2 C10 C11 111.6(6) . .
C2 C10 C12 110.8(6) . .
C11 C10 C12 112.0(7) . .
C2 C10 H10 107.4 . .
C11 C10 H10 107.4 . .
C12 C10 H10 107.4 . .
N4 C30 N3 118.1(6) . .
N4 C30 C31 121.7(6) . .
N3 C30 C31 120.2(6) . .
C7 C8 H8C 109.5 . .
C7 C8 H8A 109.5 . .
H8C C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8C C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C26 C27 C28 120.9(7) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C6 C5 C4 122.1(6) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C31 C32 C33 119.5(6) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C22 C24 H24B 109.5 . .
C22 C24 H24A 109.5 . .
H24B C24 H24A 109.5 . .
C22 C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
C33 C34 N3 123.2(6) . .
C33 C34 H34 118.4 . .
N3 C34 H34 118.4 . .
C16 C17 C18 120.2(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C5 C6 C1 117.1(6) . .
C5 C6 C7 121.2(6) . .
C1 C6 C7 121.8(5) . .
C17 C16 C15 122.1(6) . .
C17 C16 I2 118.5(5) . .
C15 C16 I2 119.3(5) . .
C18 C19 C20 114.0(5) . .
C18 C19 C21 110.2(5) . .
C20 C19 C21 109.9(6) . .
C18 C19 H19 107.5 . .
C20 C19 H19 107.5 . .
C21 C19 H19 107.5 . .
C27 C26 C25 119.5(8) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
N1 C29 C28 123.8(7) . .
N1 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
C34 C33 C32 118.9(6) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C29 C28 C27 117.2(8) . .
C29 C28 H28 121.4 . .
C27 C28 H28 121.4 . .
C10 C11 H11B 109.5 . .
C10 C11 H11A 109.5 . .
H11B C11 H11A 109.5 . .
C10 C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21A 109.5 . .
H21B C21 H21A 109.5 . .
C19 C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
N2 C25 N1 119.2(6) . .
N2 C25 C26 121.6(7) . .
N1 C25 C26 119.2(7) . .
C32 C31 C30 119.8(6) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
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 . .
C22 C23 H23A 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
H23C C23 H23B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 C16 2.094(6) .
I1 C4 2.106(6) .
Zn2 O3 1.906(4) .
Zn2 O8 1.919(4) .
Zn2 O7 1.943(4) .
Zn2 N3 2.012(5) .
Zn1 O6 1.921(4) .
Zn1 O2 1.933(4) .
Zn1 O4 1.933(4) 2_655
Zn1 N1 2.018(5) .
P1 O3 1.500(4) .
P1 O4 1.500(4) .
P1 O2 1.517(4) .
P1 O1 1.616(4) .
P2 O6 1.498(4) .
P2 O8 1.511(4) 2_655
P2 O7 1.520(4) .
P2 O5 1.606(4) .
O5 C13 1.400(7) .
O9 C35 1.396(8) .
O9 H9 0.8200 .
O1 C1 1.405(7) .
O8 P2 1.511(4) 2_655
O4 Zn1 1.933(4) 2_655
N3 C30 1.354(8) .
N3 C34 1.361(8) .
N4 C30 1.350(9) .
N4 H4B 0.8600 .
N4 H4A 0.8600 .
N1 C29 1.344(9) .
N1 C25 1.345(9) .
N2 C25 1.310(10) .
N2 H2A 0.783(6) .
N2 H2B 0.789(5) .
C1 C6 1.386(8) .
C1 C2 1.407(8) .
C15 C16 1.378(9) .
C15 C14 1.399(9) .
C15 H15 0.9300 .
C2 C3 1.394(9) .
C2 C10 1.497(9) .
C13 C14 1.389(8) .
C13 C18 1.399(8) .
C18 C17 1.392(8) .
C18 C19 1.517(8) .
C35 H35C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C9 C7 1.521(10) .
C9 H9A 0.9600 .
C9 H9C 0.9600 .
C9 H9B 0.9600 .
C14 C22 1.503(8) .
C4 C3 1.378(10) .
C4 C5 1.379(9) .
C7 C8 1.498(12) .
C7 C6 1.533(9) .
C7 H7 0.9800 .
C22 C24 1.499(11) .
C22 C23 1.505(11) .
C22 H22 0.9800 .
C3 H3 0.9300 .
C20 C19 1.518(8) .
C20 H20C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C10 C11 1.515(10) .
C10 C12 1.527(11) .
C10 H10 0.9800 .
C30 C31 1.405(9) .
C8 H8C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C27 C26 1.347(13) .
C27 C28 1.382(13) .
C27 H27 0.9300 .
C5 C6 1.370(9) .
C5 H5 0.9300 .
C32 C31 1.368(11) .
C32 C33 1.383(10) .
C32 H32 0.9300 .
C24 H24B 0.9600 .
C24 H24A 0.9600 .
C24 H24C 0.9600 .
C34 C33 1.352(9) .
C34 H34 0.9300 .
C17 C16 1.373(9) .
C17 H17 0.9300 .
C19 C21 1.532(10) .
C19 H19 0.9800 .
C26 C25 1.429(10) .
C26 H26 0.9300 .
C29 C28 1.366(10) .
C29 H29 0.9300 .
C33 H33 0.9300 .
C28 H28 0.9300 .
C11 H11B 0.9600 .
C11 H11A 0.9600 .
C11 H11C 0.9600 .
C21 H21B 0.9600 .
C21 H21A 0.9600 .
C21 H21C 0.9600 .
C31 H31 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C23 H23A 0.9600 .
C23 H23C 0.9600 .
C23 H23B 0.9600 .
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
O3 P1 O2 Zn1 78.0(4) . .
O4 P1 O2 Zn1 -55.6(4) . .
O1 P1 O2 Zn1 -166.5(3) . .
O6 Zn1 O2 P1 -73.5(4) . .
O4 Zn1 O2 P1 51.1(4) 2_655 .
N1 Zn1 O2 P1 168.8(4) . .
O6 P2 O7 Zn2 84.5(3) . .
O8 P2 O7 Zn2 -45.1(4) 2_655 .
O5 P2 O7 Zn2 -159.6(3) . .
O3 Zn2 O7 P2 -85.7(3) . .
O8 Zn2 O7 P2 42.8(4) . .
N3 Zn2 O7 P2 159.3(3) . .
O6 P2 O5 C13 -20.8(5) . .
O8 P2 O5 C13 100.7(4) 2_655 .
O7 P2 O5 C13 -142.0(4) . .
O3 P1 O1 C1 7.8(5) . .
O4 P1 O1 C1 130.2(4) . .
O2 P1 O1 C1 -112.4(4) . .
O4 P1 O3 Zn2 86.7(5) . .
O2 P1 O3 Zn2 -45.0(5) . .
O1 P1 O3 Zn2 -159.6(4) . .
O8 Zn2 O3 P1 -82.0(5) . .
O7 Zn2 O3 P1 45.4(5) . .
N3 Zn2 O3 P1 161.8(4) . .
O8 P2 O6 Zn1 88.7(5) 2_655 .
O7 P2 O6 Zn1 -40.1(6) . .
O5 P2 O6 Zn1 -153.5(4) . .
O2 Zn1 O6 P2 28.4(6) . .
O4 Zn1 O6 P2 -96.1(5) 2_655 .
N1 Zn1 O6 P2 148.0(5) . .
O3 Zn2 O8 P2 20.4(4) . 2_655
O7 Zn2 O8 P2 -108.4(4) . 2_655
N3 Zn2 O8 P2 135.1(4) . 2_655
O3 P1 O4 Zn1 -37.1(5) . 2_655
O2 P1 O4 Zn1 95.1(4) . 2_655
O1 P1 O4 Zn1 -152.7(4) . 2_655
O3 Zn2 N3 C30 171.2(5) . .
O8 Zn2 N3 C30 51.0(5) . .
O7 Zn2 N3 C30 -68.0(5) . .
O3 Zn2 N3 C34 -11.5(5) . .
O8 Zn2 N3 C34 -131.6(4) . .
O7 Zn2 N3 C34 109.3(4) . .
O6 Zn1 N1 C29 36.9(5) . .
O2 Zn1 N1 C29 160.9(4) . .
O4 Zn1 N1 C29 -80.2(5) 2_655 .
O6 Zn1 N1 C25 -146.1(5) . .
O2 Zn1 N1 C25 -22.1(5) . .
O4 Zn1 N1 C25 96.8(5) 2_655 .
P1 O1 C1 C6 -88.0(6) . .
P1 O1 C1 C2 95.9(5) . .
C6 C1 C2 C3 2.8(9) . .
O1 C1 C2 C3 178.7(5) . .
C6 C1 C2 C10 -178.1(6) . .
O1 C1 C2 C10 -2.2(8) . .
P2 O5 C13 C14 94.0(6) . .
P2 O5 C13 C18 -88.7(6) . .
C14 C13 C18 C17 -3.4(9) . .
O5 C13 C18 C17 179.5(5) . .
C14 C13 C18 C19 174.8(6) . .
O5 C13 C18 C19 -2.4(8) . .
C18 C13 C14 C15 2.3(9) . .
O5 C13 C14 C15 179.5(5) . .
C18 C13 C14 C22 -174.1(6) . .
O5 C13 C14 C22 3.0(9) . .
C16 C15 C14 C13 0.6(9) . .
C16 C15 C14 C22 177.2(6) . .
C13 C14 C22 C24 101.8(8) . .
C15 C14 C22 C24 -74.5(9) . .
C13 C14 C22 C23 -134.8(8) . .
C15 C14 C22 C23 48.9(10) . .
C5 C4 C3 C2 -0.7(9) . .
I1 C4 C3 C2 179.2(5) . .
C1 C2 C3 C4 -0.4(9) . .
C10 C2 C3 C4 -179.5(6) . .
C3 C2 C10 C11 -53.1(9) . .
C1 C2 C10 C11 127.9(7) . .
C3 C2 C10 C12 72.4(8) . .
C1 C2 C10 C12 -106.6(7) . .
C34 N3 C30 N4 178.6(6) . .
Zn2 N3 C30 N4 -4.1(8) . .
C34 N3 C30 C31 -0.8(9) . .
Zn2 N3 C30 C31 176.5(5) . .
C3 C4 C5 C6 -0.5(10) . .
I1 C4 C5 C6 179.6(5) . .
C30 N3 C34 C33 1.1(10) . .
Zn2 N3 C34 C33 -176.4(6) . .
C13 C18 C17 C16 1.5(9) . .
C19 C18 C17 C16 -176.7(6) . .
C4 C5 C6 C1 2.7(9) . .
C4 C5 C6 C7 -177.7(6) . .
O1 C1 C6 C5 -179.8(5) . .
C2 C1 C6 C5 -3.9(9) . .
O1 C1 C6 C7 0.6(8) . .
C2 C1 C6 C7 176.5(6) . .
C8 C7 C6 C5 -60.0(9) . .
C9 C7 C6 C5 65.6(9) . .
C8 C7 C6 C1 119.6(7) . .
C9 C7 C6 C1 -114.9(7) . .
C18 C17 C16 C15 1.3(10) . .
C18 C17 C16 I2 179.2(5) . .
C14 C15 C16 C17 -2.4(10) . .
C14 C15 C16 I2 179.7(5) . .
C17 C18 C19 C20 -14.9(8) . .
C13 C18 C19 C20 167.0(6) . .
C17 C18 C19 C21 109.3(7) . .
C13 C18 C19 C21 -68.8(7) . .
C28 C27 C26 C25 0.6(12) . .
C25 N1 C29 C28 -1.5(10) . .
Zn1 N1 C29 C28 175.7(6) . .
N3 C34 C33 C32 -0.5(11) . .
C31 C32 C33 C34 -0.3(12) . .
N1 C29 C28 C27 0.7(11) . .
C26 C27 C28 C29 -0.2(12) . .
C29 N1 C25 N2 -178.7(6) . .
Zn1 N1 C25 N2 4.4(9) . .
C29 N1 C25 C26 1.8(9) . .
Zn1 N1 C25 C26 -175.1(5) . .
C27 C26 C25 N2 179.1(8) . .
C27 C26 C25 N1 -1.4(11) . .
C33 C32 C31 C30 0.5(12) . .
N4 C30 C31 C32 -179.3(7) . .
N3 C30 C31 C32 0.1(11) . .
