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#$Date: 2020-06-04 04:15:00 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134956.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_4134956
loop_
_publ_author_name
'Gosselin, Eric J.'
'Decker, Gerald E.'
'Antonio, Alexandra M.'
'Lorzing, Gregory R.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 A Charged Coordination Cage-Based Porous Salt.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9594
_journal_page_last               9598
_journal_paper_doi               10.1021/jacs.0c02806
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety
'C210 H114 Cu24 N6 O192 S24, 2(C120 H120 O40 Zr12), 6(C3 H7 N O)'
_chemical_formula_sum            'C468 H396 Cu24 N12 O278 S24 Zr24'
_chemical_formula_weight         15119.62
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   31.6505(13)
_cell_length_b                   31.6505(13)
_cell_length_c                   28.6511(15)
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.11
_cell_measurement_theta_min      2.79
_cell_volume                     24856.1(19)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            247844
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.585
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    3.487
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_description       block
_exptl_crystal_F_000             7552
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000082(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         17053
_refine_ls_number_restraints     2020
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0707
_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)+(0.1177P)²+48.5016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11953
_reflns_number_total             17053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02806_si_002.cif
_cod_data_source_block           eric326_sq
_cod_depositor_comments
'Adding full bibliography for 4134956--4134960.cif.'
_cod_original_cell_volume        24856(2)
_cod_database_code               4134956
_shelx_shelxl_version_number     2018/3
_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   0.445
_shelx_estimated_absorpt_t_max   0.652
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, 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
Zr1 Zr 0.40030(2) 0.14737(2) 0.97339(2) 0.05366(15) Uani 1 1 d . . . . .
Zr2 Zr 0.42873(2) 0.21436(2) 1.07105(3) 0.05304(19) Uani 1 2 d S T P . .
Zr3 Zr 0.63143(2) 0.36857(2) 0.65185(2) 0.05091(18) Uani 1 2 d S T P . .
Cu1 Cu 0.17609(5) 0.08804(2) 0.28453(4) 0.0598(3) Uani 1 2 d S TU P D .
Cu2 Cu 0.22658(4) 0.11329(2) 0.20583(4) 0.0567(3) Uani 1 2 d S TU P . .
Cu3 Cu 0.25755(4) 0.000000 0.500000 0.0593(3) Uani 1 2 d S TU P . .
Cu4 Cu 0.34167(4) 0.000000 0.500000 0.0595(3) Uani 1 2 d S TU P . .
O1 O 0.1441(3) 0.07204(16) 0.3521(2) 0.113(3) Uani 1 2 d S T P . .
O2 O 0.1959(4) 0.0114(6) 0.4876(5) 0.096(4) Uani 0.5 1 d . . P . .
O3 O 0.4089(2) 0.000000 0.500000 0.102(3) Uani 1 2 d S T P . .
O5 O 0.46755(16) 0.15191(16) 0.99808(16) 0.0659(10) Uani 1 1 d . U . . .
O6 O 0.48852(15) 0.19820(16) 1.06343(16) 0.0638(10) Uani 1 1 d . U . . .
O7 O 0.44263(15) 0.18586(16) 0.91140(15) 0.0641(10) Uani 1 1 d . U . . .
O8 O 0.58133(15) 0.32584(15) 0.70811(14) 0.0599(10) Uani 1 1 d . U . . .
O9 O 0.43502(17) 0.21751(9) 0.99911(18) 0.0487(11) Uani 1 2 d S T P . .
O10 O 0.38349(14) 0.14283(14) 1.04569(14) 0.0572(9) Uani 1 1 d . . . . .
H10O H 0.360746 0.114901 1.062761 0.069 Uiso 1 1 calc R U . . .
O11 O 0.35650(19) 0.17825(9) 0.95605(17) 0.0507(12) Uani 1 2 d S T P . .
H11 H 0.324471 0.162236 0.943374 0.061 Uiso 1 2 calc R U P . .
O12 O 0.666667 0.333333 0.6780(3) 0.049(2) Uani 1 6 d S T P . .
O13 O 0.60216(18) 0.30108(9) 0.61707(19) 0.0516(12) Uani 1 2 d S T P . .
H13 H 0.580426 0.290213 0.591237 0.062 Uiso 1 2 calc R U P . .
C1 C 0.4967(2) 0.1763(2) 1.0306(3) 0.0657(15) Uani 1 1 d D U . . .
C2A C 0.5452(10) 0.1783(18) 1.0290(15) 0.066(6) Uani 0.25 1 d DG U P A -1
C3A C 0.5810(7) 0.2063(11) 1.0615(10) 0.082(7) Uani 0.25 1 d DG U P A -1
H3A H 0.576046 0.226404 1.082701 0.098 Uiso 0.25 1 calc R U P A -1
C4A C 0.6242(8) 0.2048(10) 1.0629(9) 0.082(7) Uani 0.25 1 d DG U P A -1
C5A C 0.6315(12) 0.1753(19) 1.0318(17) 0.075(8) Uani 0.25 1 d G U P A -1
C6A C 0.5956(10) 0.1473(12) 0.9993(11) 0.087(7) Uani 0.25 1 d G U P A -1
H6A H 0.600621 0.127124 0.978112 0.105 Uiso 0.25 1 calc R U P A -1
C7A C 0.5525(7) 0.1488(9) 0.9979(8) 0.087(7) Uani 0.25 1 d DG U P A -1
C8A C 0.5183(17) 0.1145(18) 0.9586(15) 0.173(19) Uani 0.25 1 d D U P A -1
H8AA H 0.488046 0.115961 0.958022 0.208 Uiso 0.25 1 calc R U P A -1
H8AB H 0.534739 0.125181 0.928342 0.208 Uiso 0.25 1 calc R U P A -1
H8AC H 0.510526 0.080930 0.964706 0.208 Uiso 0.25 1 calc R U P A -1
C9A C 0.6609(13) 0.2384(17) 1.1015(14) 0.135(15) Uani 0.25 1 d D U P A -1
H9AA H 0.690349 0.235527 1.100534 0.202 Uiso 0.25 1 calc R U P A -1
H9AB H 0.669731 0.272329 1.095819 0.202 Uiso 0.25 1 calc R U P A -1
H9AC H 0.645563 0.228170 1.132285 0.202 Uiso 0.25 1 calc R U P A -1
C2B C 0.5456(11) 0.179(2) 1.0304(6) 0.067(6) Uani 0.25 1 d DG U P A -2
C3B C 0.5721(7) 0.1886(10) 1.0715(5) 0.072(6) Uani 0.25 1 d DG U P A -2
C4B C 0.6159(9) 0.1884(14) 1.0718(7) 0.074(6) Uani 0.25 1 d G U P A -2
H4B H 0.633975 0.194756 1.099931 0.089 Uiso 0.25 1 calc R U P A -2
C5B C 0.6333(12) 0.179(2) 1.0309(9) 0.071(7) Uani 0.25 1 d G U P A -2
C6B C 0.6069(8) 0.1697(11) 0.9897(6) 0.073(6) Uani 0.25 1 d DG U P A -2
C7B C 0.5631(8) 0.1698(13) 0.9894(5) 0.072(6) Uani 0.25 1 d DG U P A -2
H7B H 0.544988 0.163472 0.961292 0.086 Uiso 0.25 1 calc R U P A -2
C8B C 0.5598(13) 0.1982(17) 1.1222(9) 0.114(12) Uani 0.25 1 d D U P A -2
H8BA H 0.586261 0.203511 1.143421 0.170 Uiso 0.25 1 calc R U P A -2
H8BB H 0.556155 0.227196 1.121994 0.170 Uiso 0.25 1 calc R U P A -2
H8BC H 0.529264 0.169928 1.132697 0.170 Uiso 0.25 1 calc R U P A -2
C9B C 0.6183(12) 0.1578(15) 0.9396(9) 0.094(9) Uani 0.25 1 d D U P A -2
H9BA H 0.649260 0.157772 0.940170 0.141 Uiso 0.25 1 calc R U P A -2
H9BB H 0.592043 0.125601 0.929772 0.141 Uiso 0.25 1 calc R U P A -2
H9BC H 0.620730 0.182558 0.917498 0.141 Uiso 0.25 1 calc R U P A -2
C10 C 0.4552(3) 0.22760(16) 0.8950(3) 0.063(2) Uani 1 2 d S TU P . .
C11A C 0.4819(12) 0.2435(14) 0.8511(12) 0.057(6) Uani 0.25 1 d G U P B -1
C12A C 0.5090(14) 0.2918(12) 0.8366(14) 0.073(8) Uani 0.25 1 d G U P B -1
C13A C 0.5377(14) 0.3035(11) 0.7967(15) 0.078(8) Uani 0.25 1 d G U P B -1
H13A H 0.556156 0.336483 0.786788 0.093 Uiso 0.25 1 calc R U P B -1
C14A C 0.5393(13) 0.2669(14) 0.7713(12) 0.062(6) Uani 0.25 1 d G U P B -1
C15A C 0.5122(11) 0.2186(13) 0.7858(12) 0.073(7) Uani 0.25 1 d G U P B -1
C16A C 0.4835(11) 0.2069(11) 0.8257(12) 0.077(8) Uani 0.25 1 d G U P B -1
H16A H 0.465038 0.173934 0.835576 0.092 Uiso 0.25 1 calc R U P B -1
C17A C 0.5071(16) 0.3348(12) 0.8599(14) 0.120(14) Uani 0.25 1 d . U P B -1
H17A H 0.486068 0.322991 0.887585 0.144 Uiso 0.25 1 calc R U P B -1
H17B H 0.540043 0.359732 0.869217 0.144 Uiso 0.25 1 calc R U P B -1
H17C H 0.493855 0.348819 0.837813 0.144 Uiso 0.25 1 calc R U P B -1
C18A C 0.5109(18) 0.1730(14) 0.7573(16) 0.144(16) Uani 0.25 1 d . U P B -1
H18A H 0.532372 0.185507 0.730000 0.216 Uiso 0.25 1 calc R U P B -1
H18B H 0.522105 0.155785 0.777808 0.216 Uiso 0.25 1 calc R U P B -1
H18C H 0.477476 0.150421 0.747045 0.216 Uiso 0.25 1 calc R U P B -1
C11B C 0.4908(12) 0.2393(13) 0.8520(11) 0.053(5) Uani 0.25 1 d G U P B -2
C12B C 0.5128(14) 0.2885(12) 0.8404(13) 0.068(6) Uani 0.25 1 d G U P B -2
H12B H 0.509354 0.310488 0.860452 0.081 Uiso 0.25 1 calc R U P B -2
C13B C 0.5398(14) 0.3054(11) 0.7996(15) 0.071(7) Uani 0.25 1 d G U P B -2
C14B C 0.5449(14) 0.2732(14) 0.7703(12) 0.063(6) Uani 0.25 1 d G U P B -2
C15B C 0.5229(13) 0.2241(13) 0.7818(11) 0.069(7) Uani 0.25 1 d G U P B -2
H15B H 0.526381 0.202078 0.761798 0.082 Uiso 0.25 1 calc R U P B -2
C16B C 0.4959(11) 0.2071(11) 0.8227(11) 0.067(6) Uani 0.25 1 d G U P B -2
C17B C 0.5600(14) 0.3591(10) 0.7878(11) 0.101(11) Uani 0.25 1 d . U P B -2
H17D H 0.552362 0.374971 0.813139 0.121 Uiso 0.25 1 calc R U P B -2
H17E H 0.595474 0.375077 0.783862 0.121 Uiso 0.25 1 calc R U P B -2
H17F H 0.545176 0.361814 0.758724 0.121 Uiso 0.25 1 calc R U P B -2
C18B C 0.4681(15) 0.1504(12) 0.8353(15) 0.124(14) Uani 0.25 1 d . U P B -2
H18D H 0.451085 0.145199 0.865158 0.149 Uiso 0.25 1 calc R U P B -2
H18E H 0.444394 0.131985 0.810752 0.149 Uiso 0.25 1 calc R U P B -2
H18F H 0.491802 0.139147 0.837750 0.149 Uiso 0.25 1 calc R U P B -2
C19 C 0.5705(3) 0.28526(15) 0.7257(3) 0.0592(18) Uani 1 2 d S TU P . .
C20 C 0.3809(5) 0.0600(3) 0.9721(5) 0.131(4) Uani 1 1 d . U . . .
H20 H 0.399479 0.051642 0.992232 0.157 Uiso 1 1 calc R U . . .
C21 C 0.3938(4) 0.0764(4) 0.9285(5) 0.125(3) Uani 1 1 d . U . . .
H21 H 0.422378 0.081508 0.912716 0.150 Uiso 1 1 calc R U . . .
C22 C 0.3569(4) 0.0849(3) 0.9100(3) 0.105(3) Uani 1 1 d . U . . .
H22 H 0.355091 0.096552 0.879879 0.126 Uiso 1 1 calc R U . . .
C23 C 0.3246(3) 0.0722(3) 0.9462(4) 0.091(2) Uani 1 1 d . U . . .
H23 H 0.295357 0.073608 0.945590 0.109 Uiso 1 1 calc R U . . .
C24 C 0.3407(4) 0.0571(3) 0.9832(4) 0.115(3) Uani 1 1 d . U . . .
H24 H 0.324550 0.046213 1.012333 0.138 Uiso 1 1 calc R U . . .
C25 C 0.3831(3) 0.2128(3) 1.1452(2) 0.081(2) Uani 1 1 d . U . . .
H25 H 0.355062 0.216208 1.142202 0.098 Uiso 1 1 calc R U . . .
C26 C 0.4305(3) 0.2507(3) 1.1501(3) 0.084(2) Uani 1 1 d . U . . .
H26 H 0.440397 0.284414 1.151232 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4616(4) 0.23082(19) 1.1534(3) 0.081(3) Uani 1 2 d S TU P . .
H27 H 0.496105 0.248053 1.156923 0.097 Uiso 1 2 calc R U P . .
C28 C 0.5857(2) 0.4143(2) 0.6590(5) 0.109(4) Uani 1 2 d S TU P . .
H28 H 0.578792 0.421208 0.689348 0.131 Uiso 1 2 calc R U P . .
C29 C 0.5565(3) 0.3738(4) 0.6344(4) 0.104(3) Uani 1 1 d . U . . .
H29 H 0.526550 0.346963 0.644767 0.125 Uiso 1 1 calc R U . . .
C30 C 0.5781(3) 0.3782(3) 0.5912(3) 0.092(2) Uani 1 1 d . U . . .
H30 H 0.565232 0.355521 0.566222 0.111 Uiso 1 1 calc R U . . .
O1_1 O 0.22412(18) 0.06877(18) 0.29986(15) 0.0717(12) Uani 1 1 d . U . . .
O2_1 O 0.26816(17) 0.09092(17) 0.23364(14) 0.0669(11) Uani 1 1 d . U . . .
O3_1 O 0.27422(18) 0.01483(17) 0.43417(15) 0.0698(11) Uani 1 1 d . U . . .
O4_1 O 0.34352(18) 0.00989(17) 0.43321(15) 0.0712(12) Uani 1 1 d . U . . .
C1_1 C 0.2601(3) 0.0749(2) 0.2748(2) 0.0642(15) Uani 1 1 d . U . . .
C2_1 C 0.2874(2) 0.0445(2) 0.3420(2) 0.0634(14) Uani 1 1 d . U . . .
H2_1 H 0.259754 0.040548 0.358773 0.076 Uiso 1 1 calc R U . . .
C3_1 C 0.2945(3) 0.0612(3) 0.2956(2) 0.0695(16) Uani 1 1 d . U . . .
C4_1 C 0.3360(3) 0.0672(4) 0.2720(3) 0.094(2) Uani 1 1 d . U . . .
H4_1 H 0.341940 0.078856 0.240800 0.113 Uiso 1 1 calc R U . . .
C5_1 C 0.3681(4) 0.0562(4) 0.2938(3) 0.117(3) Uani 1 1 d D U . . .
C6_1 C 0.3604(4) 0.0383(4) 0.3392(3) 0.100(3) Uani 1 1 d . U . . .
H6_1 H 0.381958 0.029259 0.353265 0.120 Uiso 1 1 calc R U . . .
C7_1 C 0.3200(3) 0.0339(3) 0.3636(2) 0.0713(16) Uani 1 1 d . U . . .
C8_1 C 0.3121(3) 0.0184(3) 0.4139(2) 0.0686(15) Uani 1 1 d . U . . .
S1_1 S 0.4308(3) 0.0795(3) 0.2722(2) 0.134(2) Uani 0.437(5) 1 d D U P C 1
O5_1 O 0.4281(5) 0.0927(6) 0.2256(3) 0.177(4) Uani 0.437(5) 1 d D U P C 1
O6_1 O 0.4590(4) 0.1189(4) 0.3026(4) 0.200(5) Uani 0.437(5) 1 d D U P C 1
O7_1 O 0.4375(5) 0.0388(5) 0.2773(6) 0.198(9) Uani 0.437(5) 1 d D U P C 1
S1_2 S 0.11163(6) -0.11163(6) 0.08336(10) 0.0852(8) Uani 1 2 d S TU P . .
O1_2 O 0.13398(16) 0.02330(16) 0.25699(15) 0.0676(11) Uani 1 1 d . U . . .
O2_2 O 0.17855(18) 0.04495(18) 0.19058(15) 0.0742(12) Uani 1 1 d . U . . .
O5_2 O 0.1431(2) -0.0676(2) 0.0594(2) 0.1053(19) Uani 1 1 d . U . . .
O6_2 O 0.13739(14) -0.13739(14) 0.0996(3) 0.095(2) Uani 1 2 d S TU P . .
C1_2 C 0.1438(2) 0.0154(3) 0.2162(2) 0.0667(15) Uani 1 1 d . U . . .
C2_2 C 0.06646(19) -0.06646(19) 0.2169(3) 0.068(2) Uani 1 2 d S TU P . .
H2_2 H 0.058007 -0.058004 0.245873 0.082 Uiso 1 2 calc R U P . .
C3_2 C 0.1108(2) -0.0346(2) 0.1957(2) 0.0664(15) Uani 1 1 d . U . . .
C4_2 C 0.1243(3) -0.0487(3) 0.1549(2) 0.0745(17) Uani 1 1 d . U . . .
H4_2 H 0.154543 -0.027140 0.140369 0.089 Uiso 1 1 calc R U . . .
C5_2 C 0.09383(19) -0.09383(19) 0.1358(3) 0.073(2) Uani 1 2 d S TU P . .
S1_3 S 0.50963(10) 0.25481(5) 0.51501(12) 0.0857(8) Uani 1 2 d S TU P . .
O1_3 O 0.29600(16) 0.07007(15) 0.51306(15) 0.0645(10) Uani 1 1 d . U . . .
O2_3 O 0.36757(16) 0.07131(16) 0.50755(16) 0.0690(11) Uani 1 1 d . U . . .
O5_3 O 0.5247(2) 0.2235(2) 0.4932(2) 0.1059(19) Uani 1 1 d . U . . .
O6_3 O 0.5202(3) 0.26009(14) 0.5656(3) 0.097(2) Uani 1 2 d S TU P . .
C1_3 C 0.3421(2) 0.0918(2) 0.5110(2) 0.0622(14) Uani 1 1 d . U . . .
C2_3 C 0.3434(3) 0.17171(17) 0.5149(3) 0.0607(19) Uani 1 2 d S TU P . .
H2_3 H 0.308783 0.154393 0.515788 0.073 Uiso 1 2 calc R U P . .
C3_3 C 0.3691(2) 0.1465(2) 0.5142(2) 0.0600(13) Uani 1 1 d . U . . .
C4_3 C 0.4189(2) 0.1720(2) 0.5142(2) 0.0624(14) Uani 1 1 d . U . . .
H4_3 H 0.436320 0.154754 0.514254 0.075 Uiso 1 1 calc R U . . .
C5_3 C 0.4446(3) 0.22228(17) 0.5142(3) 0.063(2) Uani 1 2 d S TU P . .
S1_4 S 0.4094(3) 0.0490(3) 0.25510(19) 0.134(2) Uani 0.563(5) 1 d D U P C 2
O5_4 O 0.4258(5) 0.0894(4) 0.2249(4) 0.177(4) Uani 0.563(5) 1 d D U P C 2
O6_4 O 0.4438(5) 0.0523(6) 0.2885(5) 0.200(5) Uani 0.563(5) 1 d D U P C 2
O7_4 O 0.3816(5) 0.0029(4) 0.2338(5) 0.220(8) Uani 0.563(5) 1 d D U P C 2
O1_5 O 0.2561(3) 0.1351(7) 0.1381(2) 0.062(4) Uani 0.5 1 d . U P D -1
N1_5 N 0.2510(6) 0.1697(6) 0.0695(4) 0.096(4) Uani 0.5 1 d . U P D -1
C1_5 C 0.2473(6) 0.1641(6) 0.1177(5) 0.085(4) Uani 0.5 1 d . U P D -1
H1_5 H 0.237620 0.183250 0.135518 0.101 Uiso 0.5 1 calc R U P D -1
C2_5 C 0.2674(6) 0.1443(6) 0.0414(4) 0.085(5) Uani 0.5 1 d . U P D -1
H2A_5 H 0.267451 0.153113 0.008633 0.101 Uiso 0.5 1 calc R U P D -1
H2B_5 H 0.300584 0.152973 0.050757 0.101 Uiso 0.5 1 calc R U P D -1
H2C_5 H 0.245652 0.109097 0.045329 0.101 Uiso 0.5 1 calc R U P D -1
C3_5 C 0.2375(12) 0.2011(11) 0.0457(7) 0.174(11) Uani 0.5 1 d . U P D -1
H3A_5 H 0.242733 0.200158 0.012042 0.209 Uiso 0.5 1 calc R U P D -1
H3B_5 H 0.203056 0.190096 0.051568 0.209 Uiso 0.5 1 calc R U P D -1
H3C_5 H 0.257642 0.234630 0.057050 0.209 Uiso 0.5 1 calc R U P D -1
O1_6 O 0.3566(4) 0.0631(2) 0.0975(3) 0.068(2) Uani 0.5 1 d . U P E -1
N1_6 N 0.2916(6) 0.0206(4) 0.1416(5) 0.092(3) Uani 0.5 1 d . U P E -1
C1_6 C 0.3374(5) 0.0373(4) 0.1277(4) 0.065(3) Uani 0.5 1 d . U P E -1
H1_6 H 0.355962 0.026523 0.144823 0.078 Uiso 0.5 1 calc R U P E -1
C2_6 C 0.2604(7) 0.0361(7) 0.1069(7) 0.111(5) Uani 0.5 1 d . U P E -1
H2A_6 H 0.282396 0.060020 0.084086 0.166 Uiso 0.5 1 calc R U P E -1
H2B_6 H 0.235443 0.007067 0.090554 0.166 Uiso 0.5 1 calc R U P E -1
H2C_6 H 0.244558 0.050361 0.125377 0.166 Uiso 0.5 1 calc R U P E -1
C3_6 C 0.2613(6) -0.0119(5) 0.1725(5) 0.083(4) Uani 0.5 1 d . U P E -1
H3A_6 H 0.229869 -0.012958 0.171533 0.099 Uiso 0.5 1 calc R U P E -1
H3B_6 H 0.256545 -0.044177 0.164771 0.099 Uiso 0.5 1 calc R U P E -1
H3C_6 H 0.275347 -0.002502 0.203825 0.099 Uiso 0.5 1 calc R U P E -1
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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'
Cu Cu -1.9646 0.5888 '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
_geom_angle_publ_flag
O9 Zr1 O11 72.90(16) . . ?
O9 Zr1 O10 72.83(18) . . ?
O11 Zr1 O10 93.47(17) . . ?
O9 Zr1 O5 80.53(16) . . ?
O11 Zr1 O5 152.86(16) . . ?
O10 Zr1 O5 83.75(16) . . ?
O9 Zr1 O7 80.93(18) . . ?
O11 Zr1 O7 84.99(18) . . ?
O10 Zr1 O7 152.92(16) . . ?
O5 Zr1 O7 85.46(17) . . ?
O9 Zr1 C21 155.6(3) . . ?
O11 Zr1 C21 121.0(3) . . ?
O10 Zr1 C21 122.3(4) . . ?
O5 Zr1 C21 82.3(3) . . ?
O7 Zr1 C21 80.5(3) . . ?
O9 Zr1 C23 151.0(2) . . ?
O11 Zr1 C23 80.2(2) . . ?
O10 Zr1 C23 98.7(3) . . ?
O5 Zr1 C23 126.9(2) . . ?
O7 Zr1 C23 107.7(3) . . ?
C21 Zr1 C23 51.6(3) . . ?
O9 Zr1 C20 153.6(3) . . ?
O11 Zr1 C20 130.4(3) . . ?
O10 Zr1 C20 91.4(4) . . ?
O5 Zr1 C20 76.7(3) . . ?
O7 Zr1 C20 110.1(4) . . ?
C21 Zr1 C20 30.9(4) . . ?
C23 Zr1 C20 50.3(4) . . ?
O9 Zr1 C22 152.8(3) . . ?
O11 Zr1 C22 88.1(3) . . ?
O10 Zr1 C22 128.9(3) . . ?
O5 Zr1 C22 114.6(3) . . ?
O7 Zr1 C22 78.1(3) . . ?
C21 Zr1 C22 33.0(3) . . ?
C23 Zr1 C22 31.5(3) . . ?
C20 Zr1 C22 52.5(4) . . ?
O9 Zr1 C24 150.7(3) . . ?
O11 Zr1 C24 104.9(3) . . ?
O10 Zr1 C24 78.2(3) . . ?
O5 Zr1 C24 101.0(3) . . ?
O7 Zr1 C24 128.3(3) . . ?
C21 Zr1 C24 50.5(4) . . ?
C23 Zr1 C24 31.3(3) . . ?
C20 Zr1 C24 29.1(4) . . ?
C22 Zr1 C24 52.4(3) . . ?
O9 Zr1 Zr1 35.78(11) . 12 ?
O11 Zr1 Zr1 37.88(11) . 12 ?
O10 Zr1 Zr1 86.71(11) . 12 ?
O5 Zr1 Zr1 115.00(11) . 12 ?
O7 Zr1 Zr1 75.51(11) . 12 ?
C21 Zr1 Zr1 148.8(4) . 12 ?
C23 Zr1 Zr1 118.1(2) . 12 ?
C20 Zr1 Zr1 167.8(3) . 12 ?
C22 Zr1 Zr1 120.7(3) . 12 ?
C24 Zr1 Zr1 139.1(3) . 12 ?
O9 Zr1 Zr2 35.82(14) . . ?
O11 Zr1 Zr2 86.25(12) . . ?
O10 Zr1 Zr2 37.62(10) . . ?
O5 Zr1 Zr2 75.09(12) . . ?
O7 Zr1 Zr2 115.41(12) . . ?
C21 Zr1 Zr2 150.6(4) . . ?
C23 Zr1 Zr2 133.3(2) . . ?
C20 Zr1 Zr2 123.3(3) . . ?
C22 Zr1 Zr2 164.7(2) . . ?
C24 Zr1 Zr2 115.8(2) . . ?
Zr1 Zr1 Zr2 60.097(11) 12 . ?
O9 Zr2 O10 72.92(14) . . ?
O9 Zr2 O10 72.91(14) . 12 ?
O10 Zr2 O10 94.3(2) . 12 ?
O9 Zr2 O6 80.75(15) . 12 ?
O10 Zr2 O6 152.51(16) . 12 ?
O10 Zr2 O6 85.28(16) 12 12 ?
O9 Zr2 O6 80.75(15) . . ?
O10 Zr2 O6 85.28(16) . . ?
O10 Zr2 O6 152.51(16) 12 . ?
O6 Zr2 O6 82.8(2) 12 . ?
O9 Zr2 C27 154.3(3) . . ?
O10 Zr2 C27 122.07(16) . . ?
O10 Zr2 C27 122.07(16) 12 . ?
O6 Zr2 C27 80.0(2) 12 . ?
O6 Zr2 C27 80.0(2) . . ?
O9 Zr2 C26 153.0(2) . 12 ?
O10 Zr2 C26 89.6(2) . 12 ?
O10 Zr2 C26 130.1(2) 12 12 ?
O6 Zr2 C26 111.6(2) 12 12 ?
O6 Zr2 C26 77.4(2) . 12 ?
C27 Zr2 C26 32.5(2) . 12 ?
O9 Zr2 C26 153.0(2) . . ?
O10 Zr2 C26 130.1(2) . . ?
O10 Zr2 C26 89.7(2) 12 . ?
O6 Zr2 C26 77.4(2) 12 . ?
O6 Zr2 C26 111.6(2) . . ?
C27 Zr2 C26 32.5(2) . . ?
C26 Zr2 C26 52.7(4) 12 . ?
O9 Zr2 C25 150.4(2) . . ?
O10 Zr2 C25 101.0(2) . . ?
O10 Zr2 C25 78.8(2) 12 . ?
O6 Zr2 C25 105.8(2) 12 . ?
O6 Zr2 C25 128.3(2) . . ?
C27 Zr2 C25 53.0(3) . . ?
C26 Zr2 C25 51.8(3) 12 . ?
C26 Zr2 C25 31.5(2) . . ?
O9 Zr2 C25 150.4(2) . 12 ?
O10 Zr2 C25 78.8(2) . 12 ?
O10 Zr2 C25 101.0(2) 12 12 ?
O6 Zr2 C25 128.3(2) 12 12 ?
O6 Zr2 C25 105.8(2) . 12 ?
C27 Zr2 C25 53.0(3) . 12 ?
C26 Zr2 C25 31.5(2) 12 12 ?
C26 Zr2 C25 51.8(3) . 12 ?
C25 Zr2 C25 30.5(4) . 12 ?
O9 Zr2 Zr1 35.63(7) . . ?
O10 Zr2 Zr1 37.90(11) . . ?
O10 Zr2 Zr1 86.65(11) 12 . ?
O6 Zr2 Zr1 114.83(12) 12 . ?
O6 Zr2 Zr1 76.15(12) . . ?
C27 Zr2 Zr1 149.66(4) . . ?
C26 Zr2 Zr1 122.1(2) 12 . ?
C26 Zr2 Zr1 166.9(2) . . ?
C25 Zr2 Zr1 135.37(18) . . ?
C25 Zr2 Zr1 116.68(17) 12 . ?
O9 Zr2 Zr1 35.63(7) . 12 ?
O10 Zr2 Zr1 86.65(11) . 12 ?
O10 Zr2 Zr1 37.90(11) 12 12 ?
O6 Zr2 Zr1 76.15(12) 12 12 ?
O6 Zr2 Zr1 114.83(12) . 12 ?
C27 Zr2 Zr1 149.66(4) . 12 ?
C26 Zr2 Zr1 166.9(2) 12 12 ?
C26 Zr2 Zr1 122.1(2) . 12 ?
C25 Zr2 Zr1 116.69(17) . 12 ?
C25 Zr2 Zr1 135.37(17) 12 12 ?
Zr1 Zr2 Zr1 59.81(2) . 12 ?
O12 Zr3 O13 73.00(19) . 3_665 ?
O12 Zr3 O13 73.00(19) . . ?
O13 Zr3 O13 93.3(3) 3_665 . ?
O12 Zr3 O8 79.6(2) . 10_665 ?
O13 Zr3 O8 84.63(18) 3_665 10_665 ?
O13 Zr3 O8 151.86(16) . 10_665 ?
O12 Zr3 O8 79.6(2) . . ?
O13 Zr3 O8 151.86(16) 3_665 . ?
O13 Zr3 O8 84.63(18) . . ?
O8 Zr3 O8 84.3(2) 10_665 . ?
O12 Zr3 C29 152.7(2) . . ?
O13 Zr3 C29 131.4(2) 3_665 . ?
O13 Zr3 C29 91.2(3) . . ?
O8 Zr3 C29 111.2(3) 10_665 . ?
O8 Zr3 C29 76.8(2) . . ?
O12 Zr3 C29 152.7(2) . 10_665 ?
O13 Zr3 C29 91.2(3) 3_665 10_665 ?
O13 Zr3 C29 131.4(2) . 10_665 ?
O8 Zr3 C29 76.8(2) 10_665 10_665 ?
O8 Zr3 C29 111.2(3) . 10_665 ?
C29 Zr3 C29 52.2(5) . 10_665 ?
O12 Zr3 C28 154.1(4) . . ?
O13 Zr3 C28 122.3(2) 3_665 . ?
O13 Zr3 C28 122.3(2) . . ?
O8 Zr3 C28 81.3(3) 10_665 . ?
O8 Zr3 C28 81.3(3) . . ?
C29 Zr3 C28 31.1(3) . . ?
C29 Zr3 C28 31.1(3) 10_665 . ?
O12 Zr3 C30 151.6(3) . 10_665 ?
O13 Zr3 C30 79.5(2) 3_665 10_665 ?
O13 Zr3 C30 102.2(3) . 10_665 ?
O8 Zr3 C30 104.9(2) 10_665 10_665 ?
O8 Zr3 C30 128.5(2) . 10_665 ?
C29 Zr3 C30 52.4(3) . 10_665 ?
C29 Zr3 C30 31.8(3) 10_665 10_665 ?
C28 Zr3 C30 51.6(3) . 10_665 ?
O12 Zr3 C30 151.6(3) . . ?
O13 Zr3 C30 102.2(3) 3_665 . ?
O13 Zr3 C30 79.5(2) . . ?
O8 Zr3 C30 128.5(2) 10_665 . ?
O8 Zr3 C30 104.9(2) . . ?
C29 Zr3 C30 31.8(3) . . ?
C29 Zr3 C30 52.4(3) 10_665 . ?
C28 Zr3 C30 51.6(3) . . ?
C30 Zr3 C30 31.5(4) 10_665 . ?
O12 Zr3 Zr3 36.17(12) . 3_665 ?
O13 Zr3 Zr3 37.41(11) 3_665 3_665 ?
O13 Zr3 Zr3 86.15(12) . 3_665 ?
O8 Zr3 Zr3 75.19(11) 10_665 3_665 ?
O8 Zr3 Zr3 114.53(11) . 3_665 ?
C29 Zr3 Zr3 168.0(2) . 3_665 ?
C29 Zr3 Zr3 122.6(2) 10_665 3_665 ?
C28 Zr3 Zr3 149.67(5) . 3_665 ?
C30 Zr3 Zr3 116.87(18) 10_665 3_665 ?
C30 Zr3 Zr3 136.3(2) . 3_665 ?
O12 Zr3 Zr3 36.17(12) . 2_655 ?
O13 Zr3 Zr3 86.15(12) 3_665 2_655 ?
O13 Zr3 Zr3 37.41(11) . 2_655 ?
O8 Zr3 Zr3 114.53(11) 10_665 2_655 ?
O8 Zr3 Zr3 75.19(11) . 2_655 ?
C29 Zr3 Zr3 122.6(2) . 2_655 ?
C29 Zr3 Zr3 168.0(2) 10_665 2_655 ?
C28 Zr3 Zr3 149.67(4) . 2_655 ?
C30 Zr3 Zr3 136.3(2) 10_665 2_655 ?
C30 Zr3 Zr3 116.86(18) . 2_655 ?
Zr3 Zr3 Zr3 60.0 3_665 2_655 ?
O1_1 Cu1 O1_1 89.3(3) . 12 ?
O1_1 Cu1 O1_2 168.70(18) . 12 ?
O1_1 Cu1 O1_2 89.6(2) 12 12 ?
O1_1 Cu1 O1_2 89.6(2) . . ?
O1_1 Cu1 O1_2 168.70(19) 12 . ?
O1_2 Cu1 O1_2 89.4(3) 12 . ?
O1_1 Cu1 O1 94.2(2) . . ?
O1_1 Cu1 O1 94.2(2) 12 . ?
O1_2 Cu1 O1 97.1(2) 12 . ?
O1_2 Cu1 O1 97.1(2) . . ?
O1_1 Cu1 Cu2 80.73(13) . . ?
O1_1 Cu1 Cu2 80.72(13) 12 . ?
O1_2 Cu1 Cu2 87.99(13) 12 . ?
O1_2 Cu1 Cu2 87.99(13) . . ?
O1 Cu1 Cu2 172.9(3) . . ?
O2_1 Cu2 O2_1 89.0(3) 12 . ?
O2_1 Cu2 O2_2 168.24(19) 12 . ?
O2_1 Cu2 O2_2 89.0(2) . . ?
O2_1 Cu2 O2_2 89.0(2) 12 12 ?
O2_1 Cu2 O2_2 168.24(18) . 12 ?
O2_2 Cu2 O2_2 90.7(3) . 12 ?
O2_1 Cu2 O1_5 94.5(4) 12 . ?
O2_1 Cu2 O1_5 103.0(4) . . ?
O2_2 Cu2 O1_5 97.3(4) . . ?
O2_2 Cu2 O1_5 88.7(5) 12 . ?
O2_1 Cu2 Cu1 87.56(13) 12 . ?
O2_1 Cu2 Cu1 87.56(13) . . ?
O2_2 Cu2 Cu1 80.78(13) . . ?
O2_2 Cu2 Cu1 80.78(13) 12 . ?
O1_5 Cu2 Cu1 169.3(4) . . ?
O3_1 Cu3 O3_1 162.7(3) . 5_556 ?
O3_1 Cu3 O1_3 88.40(19) . . ?
O3_1 Cu3 O1_3 90.65(19) 5_556 . ?
O3_1 Cu3 O1_3 90.65(19) . 5_556 ?
O3_1 Cu3 O1_3 88.40(19) 5_556 5_556 ?
O1_3 Cu3 O1_3 173.7(3) . 5_556 ?
O3_1 Cu3 O2 87.7(3) . . ?
O3_1 Cu3 O2 109.5(3) 5_556 . ?
O1_3 Cu3 O2 86.8(5) . . ?
O1_3 Cu3 O2 99.4(5) 5_556 . ?
O3_1 Cu3 O2 109.5(3) . 5_556 ?
O3_1 Cu3 O2 87.7(3) 5_556 5_556 ?
O1_3 Cu3 O2 99.4(5) . 5_556 ?
O1_3 Cu3 O2 86.9(5) 5_556 5_556 ?
O2 Cu3 O2 25.0(6) . 5_556 ?
O3_1 Cu3 Cu4 81.37(14) . . ?
O3_1 Cu3 Cu4 81.37(14) 5_556 . ?
O1_3 Cu3 Cu4 86.84(13) . . ?
O1_3 Cu3 Cu4 86.83(13) 5_556 . ?
O2 Cu3 Cu4 167.5(3) . . ?
O2 Cu3 Cu4 167.5(3) 5_556 . ?
O4_1 Cu4 O4_1 174.2(3) 5_556 . ?
O4_1 Cu4 O2_3 87.8(2) 5_556 5_556 ?
O4_1 Cu4 O2_3 91.3(2) . 5_556 ?
O4_1 Cu4 O2_3 91.3(2) 5_556 . ?
O4_1 Cu4 O2_3 87.8(2) . . ?
O2_3 Cu4 O2_3 162.1(3) 5_556 . ?
O4_1 Cu4 O3 92.90(15) 5_556 . ?
O4_1 Cu4 O3 92.90(15) . . ?
O2_3 Cu4 O3 98.93(13) 5_556 . ?
O2_3 Cu4 O3 98.93(13) . . ?
O4_1 Cu4 Cu3 87.10(15) 5_556 . ?
O4_1 Cu4 Cu3 87.10(15) . . ?
O2_3 Cu4 Cu3 81.07(13) 5_556 . ?
O2_3 Cu4 Cu3 81.07(13) . . ?
O3 Cu4 Cu3 180.0 . . ?
O2 O2 Cu3 77.5(3) 5_556 . ?
C1 O5 Zr1 132.0(4) . . ?
C1 O6 Zr2 129.3(4) . . ?
C10 O7 Zr1 131.9(5) . . ?
C19 O8 Zr3 132.0(4) . . ?
Zr1 O9 Zr1 108.4(2) 12 . ?
Zr1 O9 Zr2 108.55(16) 12 . ?
Zr1 O9 Zr2 108.55(16) . . ?
Zr2 O10 Zr1 104.48(16) . . ?
Zr2 O10 H10O 127.8 . . ?
Zr1 O10 H10O 127.8 . . ?
Zr1 O11 Zr1 104.2(2) 12 . ?
Zr1 O11 H11 127.9 12 . ?
Zr1 O11 H11 127.9 . . ?
Zr3 O12 Zr3 107.7(2) 2_655 3_665 ?
Zr3 O12 Zr3 107.7(2) 2_655 . ?
Zr3 O12 Zr3 107.7(2) 3_665 . ?
Zr3 O13 Zr3 105.2(2) 2_655 . ?
Zr3 O13 H13 127.4 2_655 . ?
Zr3 O13 H13 127.4 . . ?
O5 C1 O6 126.4(6) . . ?
O5 C1 C2B 116.7(11) . . ?
O6 C1 C2B 116.9(10) . . ?
O5 C1 C2A 114.9(7) . . ?
O6 C1 C2A 118.8(7) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1 119.8(8) . . ?
C7A C2A C1 120.0(9) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C9A 114(2) . . ?
C5A C4A C9A 126(2) . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C8A 110(2) . . ?
C2A C7A C8A 130(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B C1 120.1(8) . . ?
C7B C2B C1 119.8(8) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C8B 130.1(16) . . ?
C4B C3B C8B 109.9(16) . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C9B 110.2(15) . . ?
C5B C6B C9B 129.8(15) . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O7 C10 O7 125.1(8) 12 . ?
O7 C10 C11A 114.1(14) 12 . ?
O7 C10 C11A 120.4(15) . . ?
O7 C10 C11B 124.4(13) 12 . ?
O7 C10 C11B 110.4(12) . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A C10 125(2) . . ?
C16A C11A C10 115(2) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A C17A 115(3) . . ?
C11A C12A C17A 124(3) . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A C19 126(2) . . ?
C13A C14A C19 114(3) . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A C18A 117(2) . . ?
C14A C15A C18A 123(2) . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B C10 110.3(19) . . ?
C16B C11B C10 129(2) . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B C17B 123(3) . . ?
C12B C13B C17B 117(3) . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B C19 114(2) . . ?
C13B C14B C19 126(2) . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B C18B 121(2) . . ?
C11B C16B C18B 119(2) . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O8 C19 O8 124.7(8) . 12 ?
O8 C19 C14B 116.7(18) . . ?
O8 C19 C14B 118.6(18) 12 . ?
O8 C19 C14A 120.8(17) . . ?
O8 C19 C14A 114.5(17) 12 . ?
C24 C20 C21 111.2(12) . . ?
C24 C20 Zr1 76.2(6) . . ?
C21 C20 Zr1 74.2(6) . . ?
C24 C20 H20 124.4 . . ?
C21 C20 H20 124.4 . . ?
Zr1 C20 H20 116.9 . . ?
C20 C21 C22 107.6(10) . . ?
C20 C21 Zr1 75.0(6) . . ?
C22 C21 Zr1 74.3(5) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
Zr1 C21 H21 116.6 . . ?
C23 C22 C21 102.9(9) . . ?
C23 C22 Zr1 73.7(5) . . ?
C21 C22 Zr1 72.7(5) . . ?
C23 C22 H22 128.6 . . ?
C21 C22 H22 128.6 . . ?
Zr1 C22 H22 117.6 . . ?
C24 C23 C22 109.9(10) . . ?
C24 C23 Zr1 75.2(5) . . ?
C22 C23 Zr1 74.8(5) . . ?
C24 C23 H23 125.1 . . ?
C22 C23 H23 125.1 . . ?
Zr1 C23 H23 116.8 . . ?
C20 C24 C23 108.5(11) . . ?
C20 C24 Zr1 74.7(6) . . ?
C23 C24 Zr1 73.5(5) . . ?
C20 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
Zr1 C24 H24 117.9 . . ?
C25 C25 C26 109.0(5) 12 . ?
C25 C25 Zr2 74.73(17) 12 . ?
C26 C25 Zr2 73.3(4) . . ?
C25 C25 H25 125.5 12 . ?
C26 C25 H25 125.5 . . ?
Zr2 C25 H25 118.4 . . ?
C25 C26 C27 108.4(8) . . ?
C25 C26 Zr2 75.2(4) . . ?
C27 C26 Zr2 73.6(5) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 H26 125.8 . . ?
Zr2 C26 H26 117.4 . . ?
C26 C27 C26 105.1(10) 12 . ?
C26 C27 Zr2 73.9(5) 12 . ?
C26 C27 Zr2 73.9(5) . . ?
C26 C27 H27 127.4 12 . ?
C26 C27 H27 127.4 . . ?
Zr2 C27 H27 117.1 . . ?
C29 C28 C29 110.3(13) 10_665 . ?
C29 C28 Zr3 74.3(6) 10_665 . ?
C29 C28 Zr3 74.3(6) . . ?
C29 C28 H28 124.9 10_665 . ?
C29 C28 H28 124.9 . . ?
Zr3 C28 H28 118.3 . . ?
C28 C29 C30 107.5(9) . . ?
C28 C29 Zr3 74.7(6) . . ?
C30 C29 Zr3 75.6(5) . . ?
C28 C29 H29 126.2 . . ?
C30 C29 H29 126.2 . . ?
Zr3 C29 H29 115.7 . . ?
C30 C30 C29 107.3(6) 10_665 . ?
C30 C30 Zr3 74.25(19) 10_665 . ?
C29 C30 Zr3 72.6(4) . . ?
C30 C30 H30 126.3 10_665 . ?
C29 C30 H30 126.3 . . ?
Zr3 C30 H30 118.8 . . ?
C1_1 O1_1 Cu1 127.0(4) . . ?
C1_1 O2_1 Cu2 119.5(4) . . ?
C8_1 O3_1 Cu3 125.9(4) . . ?
C8_1 O4_1 Cu4 119.9(4) . . ?
O2_1 C1_1 O1_1 125.0(6) . . ?
O2_1 C1_1 C3_1 117.6(6) . . ?
O1_1 C1_1 C3_1 117.4(6) . . ?
C7_1 C2_1 C3_1 121.1(7) . . ?
C7_1 C2_1 H2_1 119.5 . . ?
C3_1 C2_1 H2_1 119.5 . . ?
C4_1 C3_1 C2_1 117.9(6) . . ?
C4_1 C3_1 C1_1 122.8(6) . . ?
C2_1 C3_1 C1_1 119.1(6) . . ?
C5_1 C4_1 C3_1 120.6(7) . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C4_1 C5_1 C6_1 121.7(8) . . ?
C4_1 C5_1 S1_4 115.2(6) . . ?
C6_1 C5_1 S1_4 120.7(7) . . ?
C4_1 C5_1 S1_1 122.0(7) . . ?
C6_1 C5_1 S1_1 114.2(7) . . ?
C5_1 C6_1 C7_1 118.1(7) . . ?
C5_1 C6_1 H6_1 121.0 . . ?
C7_1 C6_1 H6_1 121.0 . . ?
C2_1 C7_1 C6_1 120.6(6) . . ?
C2_1 C7_1 C8_1 119.2(7) . . ?
C6_1 C7_1 C8_1 120.3(7) . . ?
O4_1 C8_1 O3_1 125.0(6) . . ?
O4_1 C8_1 C7_1 117.7(6) . . ?
O3_1 C8_1 C7_1 117.3(6) . . ?
O5_1 S1_1 O6_1 115.3(3) . . ?
O5_1 S1_1 O7_1 115.2(3) . . ?
O6_1 S1_1 O7_1 115.1(3) . . ?
O5_1 S1_1 C5_1 102.9(4) . . ?
O6_1 S1_1 C5_1 103.0(4) . . ?
O7_1 S1_1 C5_1 102.8(4) . . ?
O5_2 S1_2 O5_2 114.6(6) . 10 ?
O5_2 S1_2 O6_2 112.4(3) . . ?
O5_2 S1_2 O6_2 112.4(3) 10 . ?
O5_2 S1_2 C5_2 105.9(3) . . ?
O5_2 S1_2 C5_2 105.9(3) 10 . ?
O6_2 S1_2 C5_2 104.8(5) . . ?
C1_2 O1_2 Cu1 118.1(4) . . ?
C1_2 O2_2 Cu2 126.3(4) . . ?
O2_2 C1_2 O1_2 126.8(6) . . ?
O2_2 C1_2 C3_2 116.2(6) . . ?
O1_2 C1_2 C3_2 117.0(6) . . ?
C3_2 C2_2 C3_2 120.0(9) 10 . ?
C3_2 C2_2 H2_2 120.0 10 . ?
C3_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 119.6(7) . . ?
C2_2 C3_2 C1_2 120.6(6) . . ?
C4_2 C3_2 C1_2 119.8(6) . . ?
C5_2 C4_2 C3_2 120.0(7) . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C4_2 120.7(9) . 10 ?
C4_2 C5_2 S1_2 119.6(5) . . ?
C4_2 C5_2 S1_2 119.6(5) 10 . ?
O5_3 S1_3 O5_3 117.4(6) 12 . ?
O5_3 S1_3 O6_3 111.7(3) 12 . ?
O5_3 S1_3 O6_3 111.7(3) . . ?
O5_3 S1_3 C5_3 106.3(3) 12 . ?
O5_3 S1_3 C5_3 106.3(3) . . ?
O6_3 S1_3 C5_3 102.0(5) . . ?
C1_3 O1_3 Cu3 120.1(4) . . ?
C1_3 O2_3 Cu4 125.6(4) . . ?
O1_3 C1_3 O2_3 125.6(6) . . ?
O1_3 C1_3 C3_3 117.5(6) . . ?
O2_3 C1_3 C3_3 116.9(6) . . ?
C3_3 C2_3 C3_3 119.4(9) 12 . ?
C3_3 C2_3 H2_3 120.3 12 . ?
C3_3 C2_3 H2_3 120.3 . . ?
C4_3 C3_3 C2_3 119.4(6) . . ?
C4_3 C3_3 C1_3 120.4(6) . . ?
C2_3 C3_3 C1_3 120.1(6) . . ?
C3_3 C4_3 C5_3 121.5(7) . . ?
C3_3 C4_3 H4_3 119.3 . . ?
C5_3 C4_3 H4_3 119.3 . . ?
C4_3 C5_3 C4_3 118.7(9) 12 . ?
C4_3 C5_3 S1_3 120.6(4) 12 . ?
C4_3 C5_3 S1_3 120.6(4) . . ?
O7_4 S1_4 O5_4 115.4(3) . . ?
O7_4 S1_4 O6_4 115.4(3) . . ?
O5_4 S1_4 O6_4 115.4(3) . . ?
O7_4 S1_4 C5_1 106.1(8) . . ?
O5_4 S1_4 C5_1 102.7(8) . . ?
O6_4 S1_4 C5_1 98.9(8) . . ?
C1_5 O1_5 Cu2 116.6(10) . . ?
C1_5 N1_5 C2_5 121.9(13) . . ?
C1_5 N1_5 C3_5 121.7(15) . . ?
C2_5 N1_5 C3_5 116.4(13) . . ?
O1_5 C1_5 N1_5 121.8(14) . . ?
O1_5 C1_5 H1_5 119.1 . . ?
N1_5 C1_5 H1_5 119.1 . . ?
N1_5 C2_5 H2A_5 109.5 . . ?
N1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
N1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
N1_5 C3_5 H3A_5 109.5 . . ?
N1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
N1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C3_6 N1_6 C1_6 136.4(17) . . ?
C3_6 N1_6 C2_6 109.0(15) . . ?
C1_6 N1_6 C2_6 113.6(13) . . ?
O1_6 C1_6 N1_6 126.7(15) . . ?
O1_6 C1_6 H1_6 116.7 . . ?
N1_6 C1_6 H1_6 116.7 . . ?
N1_6 C2_6 H2A_6 109.5 . . ?
N1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
N1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
N1_6 C3_6 H3A_6 109.5 . . ?
N1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O9 2.059(3) . ?
Zr1 O11 2.116(3) . ?
Zr1 O10 2.125(4) . ?
Zr1 O5 2.178(4) . ?
Zr1 O7 2.191(4) . ?
Zr1 C21 2.506(9) . ?
Zr1 C23 2.512(7) . ?
Zr1 C20 2.515(9) . ?
Zr1 C22 2.527(8) . ?
Zr1 C24 2.532(9) . ?
Zr1 Zr1 3.3406(10) 12 ?
Zr1 Zr2 3.3504(8) . ?
Zr2 O9 2.068(5) . ?
Zr2 O10 2.112(4) . ?
Zr2 O10 2.112(4) 12 ?
Zr2 O6 2.204(4) 12 ?
Zr2 O6 2.204(4) . ?
Zr2 C27 2.525(10) . ?
Zr2 C26 2.530(7) 12 ?
Zr2 C26 2.530(7) . ?
Zr2 C25 2.554(7) . ?
Zr2 C25 2.554(7) 12 ?
Zr3 O12 2.072(3) . ?
Zr3 O13 2.106(3) 3_665 ?
Zr3 O13 2.106(3) . ?
Zr3 O8 2.190(4) 10_665 ?
Zr3 O8 2.190(4) . ?
Zr3 C29 2.508(8) . ?
Zr3 C29 2.508(8) 10_665 ?
Zr3 C28 2.512(11) . ?
Zr3 C30 2.546(7) 10_665 ?
Zr3 C30 2.546(7) . ?
Zr3 Zr3 3.3459(12) 3_665 ?
Zr3 Zr3 3.3459(12) 2_655 ?
Cu1 O1_1 1.950(5) . ?
Cu1 O1_1 1.950(5) 12 ?
Cu1 O1_2 1.967(5) 12 ?
Cu1 O1_2 1.967(5) . ?
Cu1 O1 2.125(7) . ?
Cu1 Cu2 2.6458(16) . ?
Cu2 O2_1 1.949(4) 12 ?
Cu2 O2_1 1.950(4) . ?
Cu2 O2_2 1.973(5) . ?
Cu2 O2_2 1.973(5) 12 ?
Cu2 O1_5 2.115(7) . ?
Cu3 O3_1 1.952(4) . ?
Cu3 O3_1 1.952(4) 5_556 ?
Cu3 O1_3 1.960(4) . ?
Cu3 O1_3 1.960(4) 5_556 ?
Cu3 O2 2.183(10) . ?
Cu3 O2 2.183(10) 5_556 ?
Cu3 Cu4 2.6626(18) . ?
Cu4 O4_1 1.935(4) 5_556 ?
Cu4 O4_1 1.935(4) . ?
Cu4 O2_3 1.990(4) 5_556 ?
Cu4 O2_3 1.991(4) . ?
Cu4 O3 2.129(8) . ?
O2 O2 0.95(2) 5_556 ?
O5 C1 1.265(8) . ?
O6 C1 1.270(8) . ?
O7 C10 1.264(6) . ?
O8 C19 1.257(5) . ?
O10 H10O 0.9500 . ?
O11 H11 0.9500 . ?
O13 H13 0.9500 . ?
C1 C2B 1.504(12) . ?
C1 C2A 1.506(12) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C9A 1.57(2) . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.56(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.571(19) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B C9B 1.572(19) . ?
C7B H7B 0.9500 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10 C11A 1.46(3) . ?
C10 C11B 1.58(3) . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.54(5) . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C19 1.56(3) . ?
C15A C16A 1.3900 . ?
C15A C18A 1.64(5) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B C17B 1.52(4) . ?
C14B C15B 1.3900 . ?
C14B C19 1.46(3) . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C18B 1.60(4) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C20 C24 1.270(16) . ?
C20 C21 1.336(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C25 1.345(16) 12 ?
C25 C26 1.381(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.414(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.345(12) 10_665 ?
C28 C29 1.345(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(12) . ?
C29 H29 0.9500 . ?
C30 C30 1.382(17) 10_665 ?
C30 H30 0.9500 . ?
O1_1 C1_1 1.277(8) . ?
O2_1 C1_1 1.258(7) . ?
O3_1 C8_1 1.286(8) . ?
O4_1 C8_1 1.280(8) . ?
C1_1 C3_1 1.483(9) . ?
C2_1 C7_1 1.380(9) . ?
C2_1 C3_1 1.408(9) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.402(10) . ?
C4_1 C5_1 1.378(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.391(11) . ?
C5_1 S1_4 1.813(9) . ?
C5_1 S1_1 1.844(12) . ?
C6_1 C7_1 1.404(10) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.502(9) . ?
S1_1 O5_1 1.413(6) . ?
S1_1 O6_1 1.414(6) . ?
S1_1 O7_1 1.415(6) . ?
S1_2 O5_2 1.420(6) . ?
S1_2 O5_2 1.420(6) 10 ?
S1_2 O6_2 1.487(8) . ?
S1_2 C5_2 1.790(10) . ?
O1_2 C1_2 1.267(7) . ?
O2_2 C1_2 1.263(8) . ?
C1_2 C3_2 1.511(9) . ?
C2_2 C3_2 1.392(8) 10 ?
C2_2 C3_2 1.392(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.393(9) . ?
C4_2 C5_2 1.377(8) . ?
C4_2 H4_2 0.9500 . ?
S1_3 O5_3 1.441(6) 12 ?
S1_3 O5_3 1.441(6) . ?
S1_3 O6_3 1.477(8) . ?
S1_3 C5_3 1.784(9) . ?
O1_3 C1_3 1.264(8) . ?
O2_3 C1_3 1.267(7) . ?
C1_3 C3_3 1.502(9) . ?
C2_3 C3_3 1.395(8) 12 ?
C2_3 C3_3 1.395(8) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.367(9) . ?
C4_3 C5_3 1.377(8) . ?
C4_3 H4_3 0.9500 . ?
S1_4 O7_4 1.412(5) . ?
S1_4 O5_4 1.413(5) . ?
S1_4 O6_4 1.413(6) . ?
O1_5 C1_5 1.23(2) . ?
N1_5 C1_5 1.390(18) . ?
N1_5 C2_5 1.409(19) . ?
N1_5 C3_5 1.44(2) . ?
C1_5 H1_5 0.9500 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
O1_6 C1_6 1.134(14) . ?
N1_6 C3_6 1.331(18) . ?
N1_6 C1_6 1.334(19) . ?
N1_6 C2_6 1.64(2) . ?
C1_6 H1_6 0.9500 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 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
_geom_hbond_publ_flag
O13 H13 S1_3 0.95 2.92 3.871(6) 177.2 . yes
O13 H13 O6_3 0.95 1.81 2.688(9) 152.8 . yes
