#------------------------------------------------------------------------------
#$Date: 2017-09-27 07:35:07 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/66/7056626.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_7056626
loop_
_publ_author_name
'Gupta, Anoop Kumar'
'Tomar, Kapil'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Structural Diversity of Zn(II) Based Coordination Polymers Constructed
 from a Flexible Carboxylate Linker and Pyridyl Co-linkers : Fluorescence
 Sensing of Nitro-aromatics
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ02651J
_journal_year                    2017
_chemical_formula_moiety         'C64 H36 O30 Zn5, C12 H14 N2, 5(H2 O), 2(O)'
_chemical_formula_sum            'C76 H60 N2 O37 Zn5'
_chemical_formula_weight         1920.21
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.109(2)
_cell_angle_beta                 96.935(2)
_cell_angle_gamma                105.482(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2889(7)
_cell_length_b                   11.9148(8)
_cell_length_c                   15.1141(11)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.361
_cell_measurement_theta_min      2.622
_cell_volume                     1770.0(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.622
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS-2014/4 (Bruker,2014/4)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0441
_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)+(0.0440P)²+3.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6780
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02651j2.cif
_cod_data_source_block           CP-5
_cod_database_code               7056626
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_max   0.7685
_shelx_estimated_absorpt_t_min   0.6587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N1-H1
 1.03 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O20)=1-FVAR(1)
 Sof(O21)=FVAR(1)
 Sof(C45)=Sof(H45)=1-FVAR(2)
 Sof(C44)=Sof(H44)=FVAR(2)
 Fixed Sof: O19(0.75) H19A(0.75) H19B(0.75) O18(0.75) H18A(0.75) H18B(0.75)
6.a Free rotating group:
 O19(H19A,H19B), O18(H18A,H18B), O16(H16A,H16B)
6.b Rotating group:
 O15(H15A)
6.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C9(H9A,H9B), C37(H37A,H37B)
6.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C5(H5), C21(H21), C3(H3), C27(H27), C20(H20), C25(H25), C18(H18),
 C7(H7), C19(H19), C34(H34), C32(H32), C15(H15), C33(H33), C35(H35), C44(H44),
 C45(H45)
;
_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
Zn2 Zn 0.000000 0.500000 0.500000 0.00864(11) Uani 1 2 d S TU P . .
Zn1 Zn 0.13188(4) 0.37184(3) 0.34210(2) 0.00902(9) Uani 1 1 d . U . . .
Zn3 Zn -0.00944(4) 0.10593(3) 0.04925(2) 0.00860(9) Uani 1 1 d . U . . .
O12 O 0.1352(2) -0.46453(18) 0.39584(14) 0.0107(4) Uani 1 1 d . U . . .
O1 O 0.1085(2) 0.39636(19) 0.55706(14) 0.0127(5) Uani 1 1 d . U . . .
O9 O 0.0748(2) 0.02400(19) 0.14686(15) 0.0137(5) Uani 1 1 d . U . . .
O6 O 0.9367(2) 0.29961(19) 0.29308(15) 0.0125(5) Uani 1 1 d . U . . .
O5 O 0.8660(2) 0.36796(19) 0.41236(14) 0.0120(5) Uani 1 1 d . U . . .
O15 O -0.0600(3) 0.2300(2) 0.11631(16) 0.0161(5) Uani 1 1 d . U . . .
H15A H -0.043608 0.222268 0.172355 0.024 Uiso 1 1 d GR . . . .
O8 O 0.8094(2) -0.0272(2) 0.04721(16) 0.0181(5) Uani 1 1 d . U . . .
O3 O 0.2371(2) 0.2893(2) 0.27447(15) 0.0141(5) Uani 1 1 d . U . . .
O2 O 0.1523(2) 0.28541(19) 0.44991(15) 0.0149(5) Uani 1 1 d . U . . .
O7 O 0.8165(2) -0.1895(2) -0.02461(16) 0.0182(5) Uani 1 1 d . U . . .
O11 O 0.1476(2) -0.47255(19) 0.25243(15) 0.0148(5) Uani 1 1 d . U . . .
O14 O 0.1724(2) -0.04882(19) 0.47438(14) 0.0131(5) Uani 1 1 d . U . . .
O10 O 0.0783(3) -0.1411(2) 0.07532(15) 0.0181(5) Uani 1 1 d . U . . .
O4 O 0.3957(2) 0.4206(2) 0.36179(16) 0.0188(5) Uani 1 1 d . U . . .
O13 O 0.4786(2) 0.0305(2) 0.14352(16) 0.0165(5) Uani 1 1 d . U . . .
N1 N 0.4716(3) 0.6501(3) 0.3518(2) 0.0259(7) Uani 1 1 d D U . . .
C8 C 0.8444(3) 0.3174(3) 0.3368(2) 0.0091(6) Uani 1 1 d . U . . .
C31 C 0.1420(3) -0.4153(3) 0.3212(2) 0.0102(6) Uani 1 1 d . U . . .
C28 C 0.1461(3) -0.2891(3) 0.3180(2) 0.0095(6) Uani 1 1 d . U . . .
C30 C 0.0933(3) -0.0762(3) 0.1445(2) 0.0106(6) Uani 1 1 d . U . . .
C4 C 0.6982(3) 0.2718(3) 0.2948(2) 0.0100(6) Uani 1 1 d . U . . .
C00P C 0.7553(3) -0.1296(3) 0.0152(2) 0.0114(6) Uani 1 1 d . U . . .
C29 C 0.1600(3) -0.2225(3) 0.3964(2) 0.0092(6) Uani 1 1 d . U . . .
H29 H 0.168847 -0.255623 0.451254 0.011 Uiso 1 1 calc R . . . .
C1 C 0.3602(3) 0.3333(3) 0.3081(2) 0.0121(6) Uani 1 1 d . U . . .
C16 C 0.1418(3) 0.3092(3) 0.5297(2) 0.0107(6) Uani 1 1 d . U . . .
C5 C 0.6617(3) 0.1774(3) 0.2332(2) 0.0122(6) Uani 1 1 d . U . . .
H5 H 0.728231 0.146237 0.214411 0.015 Uiso 1 1 calc R . . . .
C6 C 0.5252(3) 0.1289(3) 0.1993(2) 0.0122(6) Uani 1 1 d . U . . .
C24 C 0.1608(3) -0.1050(3) 0.3926(2) 0.0106(6) Uani 1 1 d . U . . .
C10 C 0.5259(3) -0.1298(3) 0.0663(2) 0.0131(6) Uani 1 1 d . U . . .
C21 C 0.1694(3) 0.0311(3) 0.6388(2) 0.0119(6) Uani 1 1 d . U . . .
H21 H 0.167609 -0.045363 0.623644 0.014 Uiso 1 1 calc R . . . .
C17 C 0.1679(3) 0.2245(3) 0.5969(2) 0.0101(6) Uani 1 1 d . U . . .
C26 C 0.1306(3) -0.1239(3) 0.2325(2) 0.0102(6) Uani 1 1 d . U . . .
C3 C 0.6007(3) 0.3225(3) 0.3198(2) 0.0121(6) Uani 1 1 d . U . . .
H3 H 0.625245 0.386115 0.360923 0.014 Uiso 1 1 calc R . . . .
C27 C 0.1320(3) -0.2400(3) 0.2357(2) 0.0101(6) Uani 1 1 d . U . . .
H27 H 0.123616 -0.284826 0.183151 0.012 Uiso 1 1 calc R . . . .
C20 C 0.1718(3) 0.0642(3) 0.7278(2) 0.0151(7) Uani 1 1 d . U . . .
H20 H 0.166180 0.008988 0.770855 0.018 Uiso 1 1 calc R . . . .
C23 C 0.1663(3) 0.0700(3) 0.4758(2) 0.0103(6) Uani 1 1 d . U . . .
H23A H 0.083167 0.075888 0.440689 0.012 Uiso 1 1 calc R . . . .
H23B H 0.243024 0.118647 0.450617 0.012 Uiso 1 1 calc R . . . .
C11 C 0.6083(3) -0.1868(3) 0.0249(2) 0.0161(7) Uani 1 1 d . U . . .
C9 C 0.5827(3) -0.0089(3) 0.1080(2) 0.0134(6) Uani 1 1 d . U . . .
H9A H 0.655402 -0.008192 0.155490 0.016 Uiso 1 1 calc R . . . .
H9B H 0.620492 0.043516 0.063640 0.016 Uiso 1 1 calc R . . . .
C25 C 0.1481(3) -0.0548(3) 0.3113(2) 0.0106(6) Uani 1 1 d . U . . .
H25 H 0.151099 0.023748 0.308986 0.013 Uiso 1 1 calc R . . . .
C22 C 0.1697(3) 0.1098(3) 0.5719(2) 0.0105(6) Uani 1 1 d . U . . .
C2 C 0.4653(3) 0.2771(3) 0.2827(2) 0.0111(6) Uani 1 1 d . U . . .
C37 C 0.5061(3) 0.9932(3) 0.4506(2) 0.0152(7) Uani 1 1 d . U . . .
H37A H 0.435796 1.020761 0.416407 0.018 Uiso 1 1 calc R . . . .
H37B H 0.593300 1.042812 0.439335 0.018 Uiso 1 1 calc R . . . .
C18 C 0.1788(3) 0.2576(3) 0.6872(2) 0.0134(6) Uani 1 1 d . U . . .
H18 H 0.183447 0.334309 0.703613 0.016 Uiso 1 1 calc R . . . .
C36 C 0.4943(3) 0.8710(3) 0.4171(2) 0.0141(6) Uani 1 1 d . U . . .
C7 C 0.4270(3) 0.1795(3) 0.2237(2) 0.0113(6) Uani 1 1 d . U . . .
H7 H 0.336053 0.148224 0.200747 0.014 Uiso 1 1 calc R . . . .
C19 C 0.1826(3) 0.1793(3) 0.7524(2) 0.0155(7) Uani 1 1 d . U . . .
H19 H 0.192387 0.203310 0.812317 0.019 Uiso 1 1 calc R . . . .
C34 C 0.4725(4) 0.6689(3) 0.4392(3) 0.0255(8) Uani 1 1 d . U . . .
H34 H 0.465284 0.607278 0.476853 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4916(3) 0.8469(3) 0.3262(2) 0.0163(7) Uani 1 1 d . U . . .
H32 H 0.496967 0.906497 0.286741 0.020 Uiso 1 1 calc R . . . .
C15 C 0.3908(3) -0.1897(3) 0.0704(2) 0.0190(7) Uani 1 1 d . U . . .
H15 H 0.335690 -0.152562 0.097279 0.023 Uiso 1 1 calc R . . . .
C33 C 0.4810(4) 0.7357(3) 0.2947(3) 0.0219(8) Uani 1 1 d . U . . .
H33 H 0.480361 0.719778 0.234153 0.026 Uiso 1 1 calc R . . . .
C35 C 0.4841(3) 0.7786(3) 0.4734(2) 0.0201(7) Uani 1 1 d . U . . .
H35 H 0.485239 0.791636 0.534352 0.024 Uiso 1 1 calc R . . . .
C12 C 0.5537(4) -0.2996(4) -0.0109(4) 0.0436(13) Uani 1 1 d . U . . .
C14 C 0.3363(4) -0.3032(4) 0.0353(4) 0.0426(13) Uani 1 1 d . U . . .
O19 O 0.7390(7) -0.4245(5) -0.1142(4) 0.0704(16) Uani 0.75 1 d . U . . .
H19A H 0.753657 -0.351118 -0.117599 0.106 Uiso 0.75 1 d G . . . .
H19B H 0.760229 -0.453155 -0.160651 0.106 Uiso 0.75 1 d G . . . .
O18 O 0.4580(8) -0.5350(6) -0.1840(4) 0.0867(19) Uani 0.75 1 d . U . . .
H18A H 0.425272 -0.583426 -0.146478 0.130 Uiso 0.75 1 d G . . . .
H18B H 0.517557 -0.480975 -0.152576 0.130 Uiso 0.75 1 d G . . . .
O21 O -0.1224(14) 0.6083(8) 0.0675(7) 0.059(4) Uani 0.403(15) 1 d . U . A 2
O20 O -0.2118(9) 0.6058(5) 0.0975(5) 0.050(3) Uani 0.597(15) 1 d . U . A 1
O16 O -0.0317(6) 0.4585(3) 0.0864(4) 0.101(2) Uani 1 1 d . U . . .
H16A H 0.017788 0.486394 0.135148 0.152 Uiso 1 1 d G . . . .
H16B H -0.030066 0.517383 0.055288 0.152 Uiso 1 1 d G . . . .
C44 C 0.4160(7) -0.3542(7) -0.0161(13) 0.037(3) Uani 0.76(3) 1 d . U . B 4
H44 H 0.376460 -0.422006 -0.051855 0.044 Uiso 0.76(3) 1 calc R . . B 4
C45 C 0.427(2) -0.3708(17) 0.0276(19) 0.015(4) Uani 0.24(3) 1 d . U . B 3
H45 H 0.413427 -0.447675 0.043575 0.017 Uiso 0.24(3) 1 calc R . . B 3
H1 H 0.463(5) 0.568(2) 0.331(3) 0.059(16) Uiso 1 1 d D . . . .
H15B H -0.057(5) 0.293(5) 0.103(3) 0.050(16) 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'
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'
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
O12 Zn2 O12 180.0 2_556 1_565
O1 Zn2 O12 90.38(8) 2_566 1_565
O1 Zn2 O12 90.38(8) . 2_556
O1 Zn2 O12 89.62(8) 2_566 2_556
O1 Zn2 O12 89.62(8) . 1_565
O1 Zn2 O1 180.0 . 2_566
O1 Zn2 O5 84.50(9) 2_566 1_455
O1 Zn2 O5 95.50(9) 2_566 2_666
O1 Zn2 O5 84.50(9) . 2_666
O1 Zn2 O5 95.50(9) . 1_455
O5 Zn2 O12 92.05(8) 2_666 1_565
O5 Zn2 O12 87.95(8) 2_666 2_556
O5 Zn2 O12 92.05(8) 1_455 2_556
O5 Zn2 O12 87.95(8) 1_455 1_565
O5 Zn2 O5 180.00(10) 2_666 1_455
O12 Zn1 O11 59.60(8) 1_565 1_565
O12 Zn1 C31 30.25(9) 1_565 1_565
O6 Zn1 O12 104.59(9) 1_455 1_565
O6 Zn1 O11 92.44(9) 1_455 1_565
O6 Zn1 C31 99.16(9) 1_455 1_565
O3 Zn1 O12 142.69(9) . 1_565
O3 Zn1 O6 104.95(9) . 1_455
O3 Zn1 O11 96.86(9) . 1_565
O3 Zn1 C31 121.77(10) . 1_565
O2 Zn1 O12 101.96(9) . 1_565
O2 Zn1 O6 102.04(10) . 1_455
O2 Zn1 O3 93.63(9) . .
O2 Zn1 O11 159.30(9) . 1_565
O2 Zn1 C31 131.73(10) . 1_565
O11 Zn1 C31 29.36(9) 1_565 1_565
O9 Zn3 Zn3 78.10(6) . 2
O9 Zn3 O8 88.00(9) . 1_455
O9 Zn3 O7 88.12(10) . 2_655
O9 Zn3 O10 158.76(9) . 2
O15 Zn3 Zn3 168.65(8) . 2
O15 Zn3 O9 103.12(10) . .
O15 Zn3 O8 98.73(10) . 1_455
O15 Zn3 O7 102.12(10) . 2_655
O15 Zn3 O10 98.11(10) . 2
O8 Zn3 Zn3 69.97(6) 1_455 2
O7 Zn3 Zn3 89.17(7) 2_655 2
O7 Zn3 O8 159.13(9) 2_655 1_455
O10 Zn3 Zn3 80.95(7) 2 2
O10 Zn3 O8 88.13(10) 2 1_455
O10 Zn3 O7 88.10(10) 2 2_655
Zn1 O12 Zn2 105.31(9) 1_545 1_545
C31 O12 Zn2 138.92(19) . 1_545
C31 O12 Zn1 94.68(18) . 1_545
C16 O1 Zn2 134.0(2) . .
C30 O9 Zn3 129.2(2) . .
C8 O6 Zn1 118.41(19) . 1_655
C8 O5 Zn2 145.7(2) . 1_655
Zn3 O15 H15A 109.4 . .
Zn3 O15 H15B 128(4) . .
H15A O15 H15B 115.1 . .
C00P O8 Zn3 139.9(2) . 1_655
C1 O3 Zn1 104.30(19) . .
C16 O2 Zn1 130.7(2) . .
C00P O7 Zn3 116.5(2) . 2_655
C31 O11 Zn1 85.93(18) . 1_545
C24 O14 C23 117.5(2) . .
C30 O10 Zn3 125.6(2) . 2
C6 O13 C9 114.8(2) . .
C34 N1 C33 122.4(3) . .
C34 N1 H1 116(3) . .
C33 N1 H1 122(3) . .
O6 C8 C4 117.7(3) . .
O5 C8 O6 124.9(3) . .
O5 C8 C4 117.4(3) . .
O12 C31 Zn1 55.08(15) . 1_545
O12 C31 C28 119.5(3) . .
O11 C31 Zn1 64.71(17) . 1_545
O11 C31 O12 119.8(3) . .
O11 C31 C28 120.8(3) . .
C28 C31 Zn1 174.5(2) . 1_545
C29 C28 C31 120.1(3) . .
C29 C28 C27 120.4(3) . .
C27 C28 C31 119.5(3) . .
O9 C30 C26 116.9(3) . .
O10 C30 O9 125.6(3) . .
O10 C30 C26 117.4(3) . .
C5 C4 C8 119.8(3) . .
C5 C4 C3 120.4(3) . .
C3 C4 C8 119.8(3) . .
O8 C00P O7 124.0(3) . .
O8 C00P C11 119.2(3) . .
O7 C00P C11 116.8(3) . .
C28 C29 H29 120.2 . .
C28 C29 C24 119.6(3) . .
C24 C29 H29 120.2 . .
O3 C1 C2 118.2(3) . .
O4 C1 O3 122.4(3) . .
O4 C1 C2 119.4(3) . .
O1 C16 O2 125.5(3) . .
O1 C16 C17 117.6(3) . .
O2 C16 C17 116.9(3) . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.1(3) . .
C6 C5 H5 119.9 . .
O13 C6 C5 124.1(3) . .
O13 C6 C7 116.0(3) . .
C7 C6 C5 119.8(3) . .
O14 C24 C29 114.3(3) . .
O14 C24 C25 125.1(3) . .
C25 C24 C29 120.6(3) . .
C11 C10 C9 121.1(3) . .
C15 C10 C11 118.7(3) . .
C15 C10 C9 120.2(3) . .
C20 C21 H21 119.2 . .
C20 C21 C22 121.6(3) . .
C22 C21 H21 119.2 . .
C22 C17 C16 122.3(3) . .
C18 C17 C16 118.0(3) . .
C18 C17 C22 119.4(3) . .
C27 C26 C30 119.6(3) . .
C27 C26 C25 120.5(3) . .
C25 C26 C30 119.4(3) . .
C4 C3 H3 120.4 . .
C4 C3 C2 119.2(3) . .
C2 C3 H3 120.4 . .
C28 C27 H27 120.2 . .
C26 C27 C28 119.7(3) . .
C26 C27 H27 120.2 . .
C21 C20 H20 120.0 . .
C19 C20 C21 120.1(3) . .
C19 C20 H20 120.0 . .
O14 C23 H23A 110.1 . .
O14 C23 H23B 110.1 . .
O14 C23 C22 107.8(2) . .
H23A C23 H23B 108.5 . .
C22 C23 H23A 110.1 . .
C22 C23 H23B 110.1 . .
C10 C11 C00P 123.2(3) . .
C12 C11 C00P 117.0(3) . .
C12 C11 C10 119.7(3) . .
O13 C9 C10 110.5(3) . .
O13 C9 H9A 109.6 . .
O13 C9 H9B 109.6 . .
C10 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C24 C25 C26 119.2(3) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C21 C22 C17 117.8(3) . .
C21 C22 C23 119.9(3) . .
C17 C22 C23 122.3(3) . .
C3 C2 C1 119.3(3) . .
C7 C2 C1 119.9(3) . .
C7 C2 C3 120.8(3) . .
C37 C37 H37A 108.5 2_676 .
C37 C37 H37B 108.5 2_676 .
H37A C37 H37B 107.5 . .
C36 C37 C37 114.9(3) . 2_676
C36 C37 H37A 108.5 . .
C36 C37 H37B 108.5 . .
C17 C18 H18 119.2 . .
C19 C18 C17 121.5(3) . .
C19 C18 H18 119.2 . .
C32 C36 C37 119.5(3) . .
C35 C36 C37 122.7(3) . .
C35 C36 C32 117.8(3) . .
C6 C7 C2 119.6(3) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
C20 C19 H19 120.4 . .
C18 C19 C20 119.2(3) . .
C18 C19 H19 120.4 . .
N1 C34 H34 120.0 . .
N1 C34 C35 119.9(3) . .
C35 C34 H34 120.0 . .
C36 C32 H32 119.9 . .
C33 C32 C36 120.1(3) . .
C33 C32 H32 119.9 . .
C10 C15 H15 119.2 . .
C14 C15 C10 121.6(3) . .
C14 C15 H15 119.2 . .
N1 C33 C32 119.6(3) . .
N1 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C36 C35 H35 119.9 . .
C34 C35 C36 120.2(3) . .
C34 C35 H35 119.9 . .
C11 C12 C44 121.5(4) . .
C11 C12 C45 115.7(8) . .
C15 C14 C44 118.7(4) . .
C15 C14 C45 117.1(9) . .
H19A O19 H19B 109.5 . .
H18A O18 H18B 104.5 . .
H16A O16 H16B 104.5 . .
C12 C44d C14 118.0(7) . .
C12 C44d H44 121.0 . .
C12 C45c H45 124.9 . .
C14 C45c C12 110.3(15) . .
C14 C44d H44 121.0 . .
C14 C45c H45 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O12 2.199(2) 1_565
Zn2 O12 2.199(2) 2_556
Zn2 O1 2.015(2) 2_566
Zn2 O1 2.015(2) .
Zn2 O5 2.110(2) 2_666
Zn2 O5 2.110(2) 1_455
C44d H44 0.9300 .
C45c H45 0.9300 .
Zn1 O12 2.088(2) 1_565
Zn1 O6 2.004(2) 1_455
Zn1 O3 1.995(2) .
Zn1 O2 1.964(2) .
Zn1 O11 2.300(2) 1_565
Zn1 C31 2.538(3) 1_565
Zn3 Zn3 2.9684(7) 2
Zn3 O9 2.020(2) .
Zn3 O15 1.991(2) .
Zn3 O8 2.097(2) 1_455
Zn3 O7 2.051(2) 2_655
Zn3 O10 2.022(2) 2
O12 Zn2 2.199(2) 1_545
O12 Zn1 2.087(2) 1_545
O12 C31 1.282(4) .
O1 C16 1.255(4) .
O9 C30 1.258(4) .
O6 Zn1 2.004(2) 1_655
O6 C8 1.279(4) .
O5 Zn2 2.110(2) 1_655
O5 C8 1.248(4) .
O15 H15A 0.8552 .
O15 H15B 0.78(5) .
O8 Zn3 2.097(2) 1_655
O8 C00P 1.258(4) .
O3 C1 1.272(4) .
O2 C16 1.257(4) .
O7 Zn3 2.051(2) 2_655
O7 C00P 1.258(4) .
O11 Zn1 2.300(2) 1_545
O11 C31 1.247(4) .
O14 C24 1.370(4) .
O14 C23 1.434(4) .
O10 Zn3 2.022(2) 2
O10 C30 1.257(4) .
O4 C1 1.251(4) .
O13 C6 1.372(4) .
O13 C9 1.433(4) .
N1 C34 1.334(5) .
N1 C33 1.340(5) .
N1 H1 0.992(19) .
C8 C4 1.510(4) .
C31 Zn1 2.538(3) 1_545
C31 C28 1.496(4) .
C28 C29 1.384(4) .
C28 C27 1.393(4) .
C30 C26 1.504(4) .
C4 C5 1.386(4) .
C4 C3 1.387(4) .
C00P C11 1.510(4) .
C29 H29 0.9300 .
C29 C24 1.400(4) .
C1 C2 1.497(4) .
C16 C17 1.497(4) .
C5 H5 0.9300 .
C5 C6 1.396(4) .
C6 C7 1.388(4) .
C24 C25 1.385(4) .
C10 C11 1.410(5) .
C10 C9 1.497(4) .
C10 C15 1.392(5) .
C21 H21 0.9300 .
C21 C20 1.389(4) .
C21 C22 1.392(4) .
C17 C22 1.416(4) .
C17 C18 1.397(4) .
C26 C27 1.389(4) .
C26 C25 1.400(4) .
C3 H3 0.9300 .
C3 C2 1.395(4) .
C27 H27 0.9300 .
C20 H20 0.9300 .
C20 C19 1.386(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C22 1.512(4) .
C11 C12 1.383(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C25 H25 0.9300 .
C2 C7 1.390(4) .
C37 C37 1.524(6) 2_676
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C36 1.501(5) .
C18 H18 0.9300 .
C18 C19 1.374(5) .
C36 C32 1.394(5) .
C36 C35 1.394(5) .
C7 H7 0.9300 .
C19 H19 0.9300 .
C34 H34 0.9300 .
C34 C35 1.365(5) .
C32 H32 0.9300 .
C32 C33 1.371(5) .
C15 H15 0.9300 .
C15 C14 1.386(5) .
C33 H33 0.9300 .
C35 H35 0.9300 .
C12 C44 1.384(7) .
C12 C45 1.54(2) .
C14 C44 1.430(10) .
C14 C45 1.40(2) .
O19 H19A 0.8502 .
O19 H19B 0.8506 .
O18 H18A 0.8501 .
O18 H18B 0.8499 .
O16 H16A 0.8501 .
O16 H16B 0.8498 .
