#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218202.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_7218202
loop_
_publ_author_name
'Klein, Y. Maximilian'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
'Crochet, Aurélien'
_publ_section_title
;
 Greasy tails switch 1D-coordination
 [{Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)}n]
 polymers to discrete
 [Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)2]
 complexes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9915
_journal_paper_doi               10.1039/C4CE01422G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C68 H74 N6 O18 Zn4, 2(H2 O)'
_chemical_formula_sum            'C68 H78 N6 O20 Zn4'
_chemical_formula_weight         1560.94
_chemical_name_systematic
; 
 ? 
;
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                115.890(2)
_cell_angle_beta                 100.999(2)
_cell_angle_gamma                108.227(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1794(6)
_cell_length_b                   17.1547(7)
_cell_length_c                   17.2922(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.80
_cell_measurement_theta_min      3.04
_cell_volume                     3554.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.330
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12842
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0785P)²+5.7595P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10005
_reflns_number_total             12842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           jmk52
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218202
#BEGIN Tags that were not found in dictionaries:
_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_min   0.737
_shelx_estimated_absorpt_t_max   0.863
#END Tags that were not found in dictionaries
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
Zn1 Zn 0.76050(3) 0.32365(3) 0.68343(3) 0.02264(13) Uani 1 1 d . . .
Zn2 Zn 0.65796(4) 0.20205(4) 0.74486(3) 0.02735(13) Uani 1 1 d . . .
Zn3 Zn 1.61613(3) 0.75474(3) 0.69895(3) 0.02367(13) Uani 1 1 d . . .
Zn4 Zn 1.81708(3) 0.76991(3) 0.73906(3) 0.02329(13) Uani 1 1 d . . .
N1 N 0.8400(2) 0.4170(2) 0.65201(19) 0.0211(6) Uani 1 1 d . . .
N2 N 1.1084(2) 0.6320(2) 0.60993(19) 0.0190(6) Uani 1 1 d . . .
N3 N 1.4725(2) 0.7365(2) 0.6659(2) 0.0238(6) Uani 1 1 d . . .
N4 N 1.9611(2) 0.7865(2) 0.7745(2) 0.0229(6) Uani 1 1 d . . .
N5 N 2.3247(2) 0.8984(2) 0.83406(19) 0.0195(6) Uani 1 1 d . . .
N6 N 2.5825(2) 1.1105(2) 0.7804(2) 0.0245(6) Uani 1 1 d . . .
C1 C 0.9359(3) 0.4377(3) 0.6640(2) 0.0249(7) Uani 1 1 d . . .
H1A H 0.9662 0.4075 0.6872 0.030 Uiso 1 1 calc R U .
C2 C 0.9928(3) 0.5011(3) 0.6439(2) 0.0230(7) Uani 1 1 d . . .
H2A H 1.0606 0.5135 0.6529 0.028 Uiso 1 1 calc R U .
C3 C 0.9499(2) 0.5467(2) 0.6104(2) 0.0185(7) Uani 1 1 d . . .
C4 C 0.8507(3) 0.5260(3) 0.5994(2) 0.0221(7) Uani 1 1 d . . .
H4A H 0.8187 0.5558 0.5771 0.027 Uiso 1 1 calc R U .
C5 C 0.7991(3) 0.4617(3) 0.6210(2) 0.0235(7) Uani 1 1 d . . .
H5A H 0.7314 0.4486 0.6135 0.028 Uiso 1 1 calc R U .
C6 C 1.0116(2) 0.6154(2) 0.5889(2) 0.0188(7) Uani 1 1 d . . .
C7 C 0.9718(2) 0.6586(2) 0.5495(2) 0.0211(7) Uani 1 1 d . . .
H7A H 0.9027 0.6438 0.5342 0.025 Uiso 1 1 calc R U .
C8 C 1.0338(3) 0.7235(2) 0.5328(2) 0.0211(7) Uani 1 1 d . . .
C9 C 1.1346(3) 0.7416(2) 0.5570(2) 0.0223(7) Uani 1 1 d . . .
H9A H 1.1800 0.7866 0.5482 0.027 Uiso 1 1 calc R U .
C10 C 1.1682(2) 0.6940(2) 0.5937(2) 0.0191(7) Uani 1 1 d . . .
C11 C 1.4073(3) 0.6860(3) 0.6892(2) 0.0248(7) Uani 1 1 d . . .
H11A H 1.4298 0.6596 0.7225 0.030 Uiso 1 1 calc R U .
C12 C 1.3090(3) 0.6715(2) 0.6664(2) 0.0229(7) Uani 1 1 d . . .
H12A H 1.2650 0.6354 0.6839 0.027 Uiso 1 1 calc R U .
C13 C 1.2744(2) 0.7094(2) 0.6181(2) 0.0200(7) Uani 1 1 d . . .
C14 C 1.3416(3) 0.7602(3) 0.5928(3) 0.0253(7) Uani 1 1 d . . .
H14A H 1.3206 0.7863 0.5585 0.030 Uiso 1 1 calc R U .
C15 C 1.4391(3) 0.7721(3) 0.6178(3) 0.0266(8) Uani 1 1 d . . .
H15A H 1.4843 0.8070 0.6003 0.032 Uiso 1 1 calc R U .
C16 C 0.9966(3) 0.7724(3) 0.4917(2) 0.0253(7) Uani 1 1 d . . .
C17 C 0.9150(3) 0.7900(3) 0.5016(3) 0.0303(8) Uani 1 1 d . . .
H17A H 0.8803 0.7698 0.5348 0.036 Uiso 1 1 calc R U .
C18 C 0.8841(3) 0.8378(3) 0.4625(3) 0.0407(10) Uani 1 1 d . . .
H18A H 0.8282 0.8500 0.4690 0.049 Uiso 1 1 calc R U .
C19 C 0.9355(4) 0.8675(3) 0.4140(3) 0.0457(11) Uani 1 1 d . U .
C20 C 1.0165(4) 0.8500(3) 0.4040(3) 0.0426(10) Uani 1 1 d . U .
H20A H 1.0515 0.8706 0.3711 0.051 Uiso 1 1 calc R U .
C21 C 1.0460(3) 0.8026(3) 0.4418(3) 0.0343(9) Uani 1 1 d . . .
H21A H 1.1013 0.7899 0.4342 0.041 Uiso 1 1 calc R U .
O1 O 0.9160(3) 0.9158(3) 0.3725(3) 0.0590(9) Uani 1 1 d . . .
C22 C 0.8288(4) 0.9247(4) 0.3682(4) 0.0537(11) Uani 1 1 d . U .
H22A H 0.8340 0.9697 0.4311 0.064 Uiso 1 1 calc R U .
H22B H 0.7713 0.8609 0.3416 0.064 Uiso 1 1 calc R U .
C23 C 0.8147(4) 0.9657(4) 0.3042(3) 0.0496(10) Uani 1 1 d . U .
H23A H 0.7599 0.9850 0.3083 0.060 Uiso 1 1 calc R U .
H23B H 0.8771 1.0246 0.3277 0.060 Uiso 1 1 calc R U .
C24 C 0.7899(4) 0.8930(4) 0.2010(4) 0.0577(13) Uani 1 1 d . . .
H24A H 0.7567 0.9121 0.1621 0.069 Uiso 1 1 calc R U .
H24B H 0.7416 0.8279 0.1831 0.069 Uiso 1 1 calc R U .
C25 C 0.8843(5) 0.8867(5) 0.1797(4) 0.0695(18) Uani 1 1 d . . .
H25A H 0.9316 0.9508 0.1944 0.083 Uiso 1 1 calc R U .
H25B H 0.9192 0.8696 0.2198 0.083 Uiso 1 1 calc R U .
C26 C 0.8535(6) 0.8097(6) 0.0762(4) 0.087(2) Uani 1 1 d . . .
H26A H 0.8218 0.7447 0.0656 0.130 Uiso 1 1 calc R U .
H26B H 0.9132 0.8179 0.0606 0.130 Uiso 1 1 calc R U .
H26C H 0.8059 0.8176 0.0367 0.130 Uiso 1 1 calc R U .
C27 C 2.0270(3) 0.8407(3) 0.7555(2) 0.0230(7) Uani 1 1 d . . .
H27A H 2.0047 0.8689 0.7241 0.028 Uiso 1 1 calc R U .
C28 C 2.1260(3) 0.8575(2) 0.7796(2) 0.0216(7) Uani 1 1 d . . .
H28A H 2.1707 0.8967 0.7651 0.026 Uiso 1 1 calc R U .
C29 C 2.1599(2) 0.8168(2) 0.8248(2) 0.0195(7) Uani 1 1 d . . .
C30 C 2.0911(3) 0.7605(3) 0.8449(2) 0.0248(7) Uani 1 1 d . . .
H30A H 2.1113 0.7318 0.8765 0.030 Uiso 1 1 calc R U .
C31 C 1.9936(3) 0.7471(3) 0.8185(3) 0.0269(8) Uani 1 1 d . . .
H31A H 1.9472 0.7082 0.8320 0.032 Uiso 1 1 calc R U .
C32 C 2.2678(2) 0.8359(2) 0.8521(2) 0.0200(7) Uani 1 1 d . . .
C33 C 2.3059(2) 0.7912(2) 0.8907(2) 0.0200(7) Uani 1 1 d . . .
H33A H 2.2633 0.7470 0.9020 0.024 Uiso 1 1 calc R U .
C34 C 2.4069(2) 0.8118(2) 0.9124(2) 0.0206(7) Uani 1 1 d . . .
C35 C 2.4656(2) 0.8781(2) 0.8947(2) 0.0212(7) Uani 1 1 d . . .
H35A H 2.5352 0.8952 0.9096 0.025 Uiso 1 1 calc R U .
C36 C 2.4218(2) 0.9187(2) 0.8551(2) 0.0208(7) Uani 1 1 d . . .
C37 C 2.6239(3) 1.0639(3) 0.8071(3) 0.0302(8) Uani 1 1 d . . .
H37A H 2.6897 1.0740 0.8089 0.036 Uiso 1 1 calc R U .
C38 C 2.5756(3) 1.0016(3) 0.8323(3) 0.0284(8) Uani 1 1 d . . .
H38A H 2.6079 0.9696 0.8506 0.034 Uiso 1 1 calc R U .
C39 C 2.4799(2) 0.9860(2) 0.8306(2) 0.0204(7) Uani 1 1 d . . .
C40 C 2.4371(3) 1.0352(3) 0.8030(3) 0.0256(8) Uani 1 1 d . . .
H40A H 2.3718 1.0271 0.8012 0.031 Uiso 1 1 calc R U .
C41 C 2.4901(3) 1.0959(3) 0.7782(3) 0.0273(8) Uani 1 1 d . . .
H41A H 2.4596 1.1284 0.7589 0.033 Uiso 1 1 calc R U .
C42 C 2.4511(3) 0.7643(3) 0.9512(2) 0.0229(7) Uani 1 1 d . . .
C43 C 2.5339(3) 0.7512(3) 0.9364(3) 0.0309(8) Uani 1 1 d . . .
H43A H 2.5621 0.7726 0.9005 0.037 Uiso 1 1 calc R U .
C44 C 2.5757(3) 0.7082(3) 0.9726(3) 0.0390(10) Uani 1 1 d . . .
H44A H 2.6306 0.6980 0.9598 0.047 Uiso 1 1 calc R U .
C45 C 2.5377(3) 0.6794(3) 1.0281(3) 0.0336(9) Uani 1 1 d . . .
C46 C 2.4550(3) 0.6907(3) 1.0429(3) 0.0278(8) Uani 1 1 d . . .
H46A H 2.4280 0.6705 1.0799 0.033 Uiso 1 1 calc R U .
C47 C 2.4115(3) 0.7314(3) 1.0036(2) 0.0241(7) Uani 1 1 d . . .
H47A H 2.3535 0.7371 1.0126 0.029 Uiso 1 1 calc R U .
O2 O 2.5858(2) 0.6389(2) 1.0623(2) 0.0445(8) Uani 1 1 d . . .
C48 C 2.5520(4) 0.6118(4) 1.1230(4) 0.0478(12) Uani 1 1 d . . .
H48A H 2.4798 0.5654 1.0915 0.057 Uiso 1 1 calc R U .
H48B H 2.5618 0.6697 1.1802 0.057 Uiso 1 1 calc R U .
C49 C 2.6147(4) 0.5647(4) 1.1470(4) 0.0504(12) Uani 1 1 d . . .
H49A H 2.5847 0.5341 1.1788 0.060 Uiso 1 1 calc R U .
H49B H 2.6106 0.5126 1.0884 0.060 Uiso 1 1 calc R U .
C50 C 2.7192(4) 0.6310(4) 1.2056(4) 0.0614(14) Uani 1 1 d . . .
H50A H 2.7230 0.6793 1.2664 0.074 Uiso 1 1 calc R U .
H50B H 2.7468 0.6665 1.1767 0.074 Uiso 1 1 calc R U .
C51 C 2.7865(4) 0.5851(4) 1.2234(4) 0.0595(14) Uani 1 1 d . . .
H51A H 2.7905 0.5441 1.1638 0.071 Uiso 1 1 calc R U .
H51B H 2.8550 0.6377 1.2662 0.071 Uiso 1 1 calc R U .
C52 C 2.7552(5) 0.5266(5) 1.2623(6) 0.087(2) Uani 1 1 d . . .
H52A H 2.7717 0.5690 1.3289 0.131 Uiso 1 1 calc R U .
H52B H 2.7901 0.4860 1.2539 0.131 Uiso 1 1 calc R U .
H52C H 2.6825 0.4852 1.2305 0.131 Uiso 1 1 calc R U .
C60 C 0.7491(3) 0.4150(3) 0.8693(3) 0.0369(9) Uani 1 1 d . U .
C61 C 0.7709(4) 0.5041(4) 0.9594(3) 0.0549(14) Uani 1 1 d . . .
H61A H 0.8011 0.5619 0.9566 0.082 Uiso 1 1 calc R U .
H61B H 0.8176 0.5094 1.0112 0.082 Uiso 1 1 calc R U .
H61C H 0.7082 0.4990 0.9689 0.082 Uiso 1 1 calc R U .
O60 O 0.7755(3) 0.4261(2) 0.8111(2) 0.0465(8) Uani 1 1 d . . .
O61 O 0.7081(3) 0.3350(3) 0.8607(3) 0.0815(14) Uani 1 1 d . U .
C70 C 0.5433(3) 0.2599(3) 0.6403(3) 0.0313(8) Uani 1 1 d . . .
C71 C 0.4450(3) 0.2560(4) 0.5946(4) 0.0527(13) Uani 1 1 d . . .
H71A H 0.4491 0.3212 0.6254 0.079 Uiso 1 1 calc R U .
H71B H 0.3903 0.2125 0.6001 0.079 Uiso 1 1 calc R U .
H71C H 0.4319 0.2319 0.5286 0.079 Uiso 1 1 calc R U .
O70 O 0.6180(2) 0.3016(2) 0.6288(2) 0.0365(7) Uani 1 1 d . . .
O71 O 0.5433(2) 0.2220(3) 0.6878(3) 0.0562(10) Uani 1 1 d . . .
C80 C 0.6724(3) 0.1138(3) 0.5589(3) 0.0280(8) Uani 1 1 d . . .
C81 C 0.6440(4) 0.0226(3) 0.4673(3) 0.0573(14) Uani 1 1 d . . .
H81A H 0.6703 0.0402 0.4267 0.086 Uiso 1 1 calc R U .
H81B H 0.5707 -0.0145 0.4371 0.086 Uiso 1 1 calc R U .
H81C H 0.6726 -0.0171 0.4788 0.086 Uiso 1 1 calc R U .
O80 O 0.7250(2) 0.19241(19) 0.56948(18) 0.0333(6) Uani 1 1 d . . .
O81 O 0.6410(3) 0.1042(2) 0.6170(2) 0.0473(8) Uani 1 1 d . . .
C90 C 0.8759(3) 0.2665(3) 0.7916(3) 0.0267(8) Uani 1 1 d . . .
C91 C 0.9743(3) 0.2732(3) 0.8392(3) 0.0430(10) Uani 1 1 d . . .
H91A H 1.0271 0.3090 0.8258 0.065 Uiso 1 1 calc R U .
H91B H 0.9686 0.2078 0.8164 0.065 Uiso 1 1 calc R U .
H91C H 0.9914 0.3072 0.9066 0.065 Uiso 1 1 calc R U .
O90 O 0.8756(2) 0.3110(2) 0.7518(2) 0.0397(7) Uani 1 1 d . . .
O91 O 0.7997(2) 0.2172(3) 0.7962(3) 0.0719(13) Uani 1 1 d . . .
C100 C 1.6660(3) 0.6335(3) 0.5463(2) 0.0278(8) Uani 1 1 d . . .
C101 C 1.6307(4) 0.5524(4) 0.4466(3) 0.0602(15) Uani 1 1 d . . .
H10A H 1.5682 0.4986 0.4309 0.090 Uiso 1 1 calc R U .
H10B H 1.6822 0.5299 0.4390 0.090 Uiso 1 1 calc R U .
H10C H 1.6188 0.5761 0.4052 0.090 Uiso 1 1 calc R U .
O100 O 1.6016(2) 0.6567(2) 0.5712(2) 0.0465(8) Uani 1 1 d . . .
O101 O 1.7557(2) 0.6707(2) 0.59727(18) 0.0347(6) Uani 1 1 d . . .
C110 C 1.6642(3) 0.6261(3) 0.7523(3) 0.0267(8) Uani 1 1 d . . .
C111 C 1.6321(4) 0.5429(3) 0.7673(4) 0.0470(11) Uani 1 1 d . . .
H11B H 1.6175 0.4830 0.7108 0.070 Uiso 1 1 calc R U .
H11C H 1.5717 0.5359 0.7817 0.070 Uiso 1 1 calc R U .
H11D H 1.6861 0.5559 0.8193 0.070 Uiso 1 1 calc R U .
O110 O 1.6009(2) 0.6532(2) 0.7343(2) 0.0422(7) Uani 1 1 d . . .
O111 O 1.7520(2) 0.6603(2) 0.7567(2) 0.0430(7) Uani 1 1 d . . .
C120 C 1.7641(3) 0.8918(3) 0.8912(3) 0.0287(8) Uani 1 1 d . . .
C121 C 1.7943(4) 0.9712(4) 0.9910(3) 0.0542(13) Uani 1 1 d . . .
H12B H 1.8592 0.9830 1.0294 0.081 Uiso 1 1 calc R U .
H12C H 1.7434 0.9511 1.0146 0.081 Uiso 1 1 calc R U .
H12D H 1.8000 1.0308 0.9935 0.081 Uiso 1 1 calc R U .
O120 O 1.6758(2) 0.8562(2) 0.83822(18) 0.0335(6) Uani 1 1 d . . .
O121 O 1.8285(2) 0.8673(3) 0.8682(2) 0.0507(9) Uani 1 1 d . . .
C130 C 1.7701(3) 0.8987(3) 0.6851(3) 0.0274(8) Uani 1 1 d . . .
C131 C 1.8021(3) 0.9788(3) 0.6660(4) 0.0437(11) Uani 1 1 d . . .
H13A H 1.7443 0.9699 0.6204 0.066 Uiso 1 1 calc R U .
H13B H 1.8549 0.9771 0.6412 0.066 Uiso 1 1 calc R U .
H13C H 1.8279 1.0415 0.7239 0.066 Uiso 1 1 calc R U .
O130 O 1.6816(2) 0.8635(2) 0.6786(2) 0.0368(7) Uani 1 1 d . . .
O131 O 1.8347(2) 0.8734(2) 0.7074(2) 0.0407(7) Uani 1 1 d . . .
O300 O 2.1629(3) 0.6895(4) 0.9892(3) 0.0797(14) Uani 1 1 d . . .
O301 O 2.0152(7) 0.5263(7) 0.9300(5) 0.082(3) Uani 0.5 1 d . . P
O302 O 1.0052(9) 0.9261(9) 0.0314(9) 0.051(3) Uani 0.25 1 d . . P
O303 O 2.8686(10) 1.1451(11) 0.9247(9) 0.054(4) Uani 0.25 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O70 Zn1 N1 102.81(11) . .
O70 Zn1 O90 158.24(11) . .
N1 Zn1 O90 98.95(11) . .
O70 Zn1 O60 89.78(14) . .
N1 Zn1 O60 96.91(12) . .
O90 Zn1 O60 87.31(14) . .
O70 Zn1 O80 88.26(12) . .
N1 Zn1 O80 101.42(11) . .
O90 Zn1 O80 87.74(13) . .
O60 Zn1 O80 161.54(11) . .
O70 Zn1 Zn2 79.93(8) . .
N1 Zn1 Zn2 175.13(8) . .
O90 Zn1 Zn2 78.35(8) . .
O60 Zn1 Zn2 78.99(9) . .
O80 Zn1 Zn2 82.60(7) . .
O81 Zn2 O71 90.12(16) . .
O81 Zn2 O61 157.59(13) . .
O71 Zn2 O61 88.2(2) . .
O81 Zn2 N6 99.46(12) . 1_345
O71 Zn2 N6 99.19(12) . 1_345
O61 Zn2 N6 102.87(13) . 1_345
O81 Zn2 O91 89.28(17) . .
O71 Zn2 O91 161.05(13) . .
O61 Zn2 O91 85.2(2) . .
N6 Zn2 O91 99.59(12) 1_345 .
O81 Zn2 Zn1 77.46(8) . .
O71 Zn2 Zn1 80.09(8) . .
O61 Zn2 Zn1 80.24(10) . .
N6 Zn2 Zn1 176.81(9) 1_345 .
O91 Zn2 Zn1 81.29(9) . .
O100 Zn3 N3 97.85(12) . .
O100 Zn3 O130 89.74(14) . .
N3 Zn3 O130 101.15(12) . .
O100 Zn3 O120 161.59(11) . .
N3 Zn3 O120 100.50(11) . .
O130 Zn3 O120 88.07(12) . .
O100 Zn3 O110 88.83(15) . .
N3 Zn3 O110 98.76(12) . .
O130 Zn3 O110 160.05(11) . .
O120 Zn3 O110 87.04(13) . .
O100 Zn3 Zn4 79.65(8) . .
N3 Zn3 Zn4 176.97(9) . .
O130 Zn3 Zn4 80.64(8) . .
O120 Zn3 Zn4 81.95(7) . .
O110 Zn3 Zn4 79.53(8) . .
O111 Zn4 O131 160.86(11) . .
O111 Zn4 N4 99.51(12) . .
O131 Zn4 N4 99.60(12) . .
O111 Zn4 O121 89.90(15) . .
O131 Zn4 O121 88.25(15) . .
N4 Zn4 O121 98.36(12) . .
O111 Zn4 O101 88.56(13) . .
O131 Zn4 O101 86.56(13) . .
N4 Zn4 O101 102.07(11) . .
O121 Zn4 O101 159.49(11) . .
O111 Zn4 Zn3 80.85(8) . .
O131 Zn4 Zn3 80.12(8) . .
N4 Zn4 Zn3 176.95(9) . .
O121 Zn4 Zn3 78.60(8) . .
O101 Zn4 Zn3 80.96(7) . .
C1 N1 C5 117.9(3) . .
C1 N1 Zn1 120.9(2) . .
C5 N1 Zn1 121.2(2) . .
C10 N2 C6 118.1(3) . .
C15 N3 C11 118.1(3) . .
C15 N3 Zn3 120.9(2) . .
C11 N3 Zn3 121.0(2) . .
C27 N4 C31 117.9(3) . .
C27 N4 Zn4 119.3(2) . .
C31 N4 Zn4 122.7(2) . .
C36 N5 C32 118.2(3) . .
C37 N6 C41 118.1(3) . .
C37 N6 Zn2 121.1(2) . 1_765
C41 N6 Zn2 120.9(3) . 1_765
N1 C1 C2 122.7(3) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 119.5(3) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 117.5(3) . .
C4 C3 C6 123.1(3) . .
C2 C3 C6 119.4(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
N2 C6 C7 122.6(3) . .
N2 C6 C3 115.0(3) . .
C7 C6 C3 122.4(3) . .
C8 C7 C6 119.6(3) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
C7 C8 C9 117.1(3) . .
C7 C8 C16 122.4(3) . .
C9 C8 C16 120.5(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
N2 C10 C9 122.6(3) . .
N2 C10 C13 115.7(3) . .
C9 C10 C13 121.7(3) . .
N3 C11 C12 122.1(3) . .
N3 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C11 C12 C13 120.1(3) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C14 117.6(3) . .
C12 C13 C10 120.1(3) . .
C14 C13 C10 122.3(3) . .
C15 C14 C13 119.3(3) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
N3 C15 C14 122.8(3) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
C17 C16 C21 118.9(4) . .
C17 C16 C8 122.1(3) . .
C21 C16 C8 119.0(3) . .
C16 C17 C18 119.6(4) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C17 C18 C19 119.9(4) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
O1 C19 C20 112.1(4) . .
O1 C19 C18 127.3(5) . .
C20 C19 C18 120.6(4) . .
C21 C20 C19 119.3(4) . .
C21 C20 H20A 120.3 . .
C19 C20 H20A 120.3 . .
C20 C21 C16 121.7(4) . .
C20 C21 H21A 119.2 . .
C16 C21 H21A 119.2 . .
C19 O1 C22 115.8(4) . .
O1 C22 C23 105.9(4) . .
O1 C22 H22A 110.6 . .
C23 C22 H22A 110.6 . .
O1 C22 H22B 110.6 . .
C23 C22 H22B 110.6 . .
H22A C22 H22B 108.7 . .
C24 C23 C22 113.7(4) . .
C24 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 C25 113.7(4) . .
C23 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
C23 C24 H24B 108.8 . .
C25 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C26 C25 C24 110.9(5) . .
C26 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N4 C27 C28 122.6(3) . .
N4 C27 H27A 118.7 . .
C28 C27 H27A 118.7 . .
C27 C28 C29 119.7(3) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C28 C29 C30 117.6(3) . .
C28 C29 C32 119.8(3) . .
C30 C29 C32 122.6(3) . .
C31 C30 C29 119.2(3) . .
C31 C30 H30A 120.4 . .
C29 C30 H30A 120.4 . .
N4 C31 C30 123.0(3) . .
N4 C31 H31A 118.5 . .
C30 C31 H31A 118.5 . .
N5 C32 C33 122.6(3) . .
N5 C32 C29 114.1(3) . .
C33 C32 C29 123.3(3) . .
C32 C33 C34 119.4(3) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
C33 C34 C35 117.4(3) . .
C33 C34 C42 121.8(3) . .
C35 C34 C42 120.8(3) . .
C36 C35 C34 119.7(3) . .
C36 C35 H35A 120.2 . .
C34 C35 H35A 120.2 . .
N5 C36 C35 122.6(3) . .
N5 C36 C39 115.5(3) . .
C35 C36 C39 121.8(3) . .
N6 C37 C38 122.9(3) . .
N6 C37 H37A 118.5 . .
C38 C37 H37A 118.5 . .
C37 C38 C39 119.7(3) . .
C37 C38 H38A 120.2 . .
C39 C38 H38A 120.2 . .
C38 C39 C40 117.0(3) . .
C38 C39 C36 123.1(3) . .
C40 C39 C36 119.8(3) . .
C41 C40 C39 119.8(3) . .
C41 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
N6 C41 C40 122.5(3) . .
N6 C41 H41A 118.8 . .
C40 C41 H41A 118.8 . .
C47 C42 C43 117.6(3) . .
C47 C42 C34 121.4(3) . .
C43 C42 C34 120.9(3) . .
C44 C43 C42 121.3(4) . .
C44 C43 H43A 119.3 . .
C42 C43 H43A 119.3 . .
C43 C44 C45 120.2(4) . .
C43 C44 H44A 119.9 . .
C45 C44 H44A 119.9 . .
O2 C45 C46 124.9(4) . .
O2 C45 C44 115.7(4) . .
C46 C45 C44 119.4(4) . .
C45 C46 C47 119.8(3) . .
C45 C46 H46A 120.1 . .
C47 C46 H46A 120.1 . .
C46 C47 C42 121.5(3) . .
C46 C47 H47A 119.3 . .
C42 C47 H47A 119.3 . .
C45 O2 C48 117.7(3) . .
O2 C48 C49 106.8(4) . .
O2 C48 H48A 110.4 . .
C49 C48 H48A 110.4 . .
O2 C48 H48B 110.4 . .
C49 C48 H48B 110.4 . .
H48A C48 H48B 108.6 . .
C50 C49 C48 114.3(4) . .
C50 C49 H49A 108.7 . .
C48 C49 H49A 108.7 . .
C50 C49 H49B 108.7 . .
C48 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
C49 C50 C51 115.9(5) . .
C49 C50 H50A 108.3 . .
C51 C50 H50A 108.3 . .
C49 C50 H50B 108.3 . .
C51 C50 H50B 108.3 . .
H50A C50 H50B 107.4 . .
C52 C51 C50 116.2(5) . .
C52 C51 H51A 108.2 . .
C50 C51 H51A 108.2 . .
C52 C51 H51B 108.2 . .
C50 C51 H51B 108.2 . .
H51A C51 H51B 107.4 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O60 C60 O61 124.2(4) . .
O60 C60 C61 118.2(4) . .
O61 C60 C61 117.6(4) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 O60 Zn1 129.0(3) . .
C60 O61 Zn2 127.1(3) . .
O70 C70 O71 124.9(4) . .
O70 C70 C71 117.6(4) . .
O71 C70 C71 117.5(4) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 O70 Zn1 127.6(3) . .
C70 O71 Zn2 126.6(3) . .
O80 C80 O81 125.3(4) . .
O80 C80 C81 117.1(3) . .
O81 C80 C81 117.6(4) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 O80 Zn1 122.8(2) . .
C80 O81 Zn2 131.6(3) . .
O90 C90 O91 124.0(4) . .
O90 C90 C91 118.5(4) . .
O91 C90 C91 117.5(4) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C90 O90 Zn1 130.5(3) . .
C90 O91 Zn2 125.9(3) . .
O101 C100 O100 125.2(3) . .
O101 C100 C101 118.0(4) . .
O100 C100 C101 116.8(4) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C100 O100 Zn3 128.9(3) . .
C100 O101 Zn4 125.0(2) . .
O110 C110 O111 125.2(4) . .
O110 C110 C111 117.6(3) . .
O111 C110 C111 117.2(3) . .
C110 C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C111 H11D 109.5 . .
H11B C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
C110 O110 Zn3 127.3(3) . .
C110 O111 Zn4 126.9(3) . .
O120 C120 O121 125.0(4) . .
O120 C120 C121 116.6(4) . .
O121 C120 C121 118.5(4) . .
C120 C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C120 C121 H12D 109.5 . .
H12B C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
C120 O120 Zn3 125.3(2) . .
C120 O121 Zn4 129.1(3) . .
O130 C130 O131 124.9(4) . .
O130 C130 C131 117.5(4) . .
O131 C130 C131 117.5(3) . .
C130 C131 H13A 109.5 . .
C130 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C130 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C130 O130 Zn3 126.8(3) . .
C130 O131 Zn4 127.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O70 2.027(3) .
Zn1 N1 2.029(3) .
Zn1 O90 2.043(3) .
Zn1 O60 2.046(3) .
Zn1 O80 2.050(3) .
Zn1 Zn2 2.9048(6) .
Zn2 O81 2.011(3) .
Zn2 O71 2.032(3) .
Zn2 O61 2.034(4) .
Zn2 N6 2.036(3) 1_345
Zn2 O91 2.050(3) .
Zn3 O100 2.024(3) .
Zn3 N3 2.030(3) .
Zn3 O130 2.035(3) .
Zn3 O120 2.042(3) .
Zn3 O110 2.047(3) .
Zn3 Zn4 2.8967(6) .
Zn4 O111 2.015(3) .
Zn4 O131 2.032(3) .
Zn4 N4 2.045(3) .
Zn4 O121 2.054(3) .
Zn4 O101 2.066(3) .
N1 C1 1.336(5) .
N1 C5 1.338(5) .
N2 C10 1.337(4) .
N2 C6 1.347(4) .
N3 C15 1.340(5) .
N3 C11 1.346(5) .
N4 C27 1.336(5) .
N4 C31 1.339(5) .
N5 C36 1.338(4) .
N5 C32 1.344(4) .
N6 C37 1.331(5) .
N6 C41 1.335(5) .
N6 Zn2 2.036(3) 1_765
C1 C2 1.380(5) .
C1 H1A 0.9500 .
C2 C3 1.394(5) .
C2 H2A 0.9500 .
C3 C4 1.387(5) .
C3 C6 1.493(5) .
C4 C5 1.379(5) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.394(5) .
C7 C8 1.393(5) .
C7 H7A 0.9500 .
C8 C9 1.399(5) .
C8 C16 1.480(5) .
C9 C10 1.387(5) .
C9 H9A 0.9500 .
C10 C13 1.491(5) .
C11 C12 1.378(5) .
C11 H11A 0.9500 .
C12 C13 1.385(5) .
C12 H12A 0.9500 .
C13 C14 1.392(5) .
C14 C15 1.381(5) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.388(5) .
C16 C21 1.403(5) .
C17 C18 1.396(6) .
C17 H17A 0.9500 .
C18 C19 1.397(7) .
C18 H18A 0.9500 .
C19 O1 1.370(5) .
C19 C20 1.378(7) .
C20 C21 1.367(6) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O1 C22 1.371(6) .
C22 C23 1.566(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.545(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.571(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.549(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.380(5) .
C27 H27A 0.9500 .
C28 C29 1.382(5) .
C28 H28A 0.9500 .
C29 C30 1.395(5) .
C29 C32 1.500(4) .
C30 C31 1.374(5) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C33 1.394(5) .
C33 C34 1.394(5) .
C33 H33A 0.9500 .
C34 C35 1.398(5) .
C34 C42 1.488(5) .
C35 C36 1.389(5) .
C35 H35A 0.9500 .
C36 C39 1.489(5) .
C37 C38 1.380(5) .
C37 H37A 0.9500 .
C38 C39 1.386(5) .
C38 H38A 0.9500 .
C39 C40 1.392(5) .
C40 C41 1.382(5) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C47 1.393(5) .
C42 C43 1.396(5) .
C43 C44 1.373(6) .
C43 H43A 0.9500 .
C44 C45 1.393(6) .
C44 H44A 0.9500 .
C45 O2 1.369(5) .
C45 C46 1.383(5) .
C46 C47 1.384(5) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
O2 C48 1.436(5) .
C48 C49 1.535(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.445(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.534(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.449(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C60 O60 1.217(5) .
C60 O61 1.243(6) .
C60 C61 1.510(6) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C70 O70 1.240(5) .
C70 O71 1.253(5) .
C70 C71 1.516(5) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C80 O80 1.243(5) .
C80 O81 1.244(5) .
C80 C81 1.515(6) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C90 O90 1.231(5) .
C90 O91 1.242(5) .
C90 C91 1.505(5) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C100 O101 1.244(5) .
C100 O100 1.247(5) .
C100 C101 1.510(6) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C110 O110 1.237(5) .
C110 O111 1.249(5) .
C110 C111 1.508(5) .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
C120 O120 1.241(5) .
C120 O121 1.245(5) .
C120 C121 1.516(6) .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C121 H12D 0.9800 .
C130 O130 1.248(5) .
C130 O131 1.252(5) .
C130 C131 1.508(5) .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
