#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:29:52 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127376.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_7127376
loop_
_publ_author_name
'Kiernicki, John J.'
'Norwine, Emily E.'
'Lovasz, Myles A.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Mobility of Lewis acids within the secondary coordination sphere: toward
 a model for cooperative substrate binding.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13105
_journal_page_last               13108
_journal_paper_doi               10.1039/d0cc05121g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C24 H60 O4 P4 Zn, 2(F6 P)'
_chemical_formula_sum            'C24 H60 F12 O4 P6 Zn'
_chemical_formula_weight         891.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                89.995(3)
_cell_angle_beta                 90.007(3)
_cell_angle_gamma                119.911(3)
_cell_formula_units_Z            4
_cell_length_a                   12.4190(12)
_cell_length_b                   12.4357(12)
_cell_length_c                   30.319(3)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5194
_cell_measurement_theta_min      2.3184
_cell_volume                     4058.7(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev988 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            87108
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5608
_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            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1454
_refine_ls_number_reflns         24707
_refine_ls_number_restraints     5191
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0638
_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+0.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20212
_reflns_number_total             24707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05121g2.cif
_cod_data_source_block           jk5220b_1_0m
_cod_depositor_comments
'Adding full bibliography for 7127369--7127381.cif.'
_cod_original_cell_volume        4058.8(7)
_cod_database_code               7127376
_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   0.645
_shelx_estimated_absorpt_t_max   0.905
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
Zn1 Zn 0.85308(5) 0.16516(6) 0.36247(2) 0.03963(11) Uani 1 1 d D . . . .
O1 O 0.8490(7) 0.3163(7) 0.3703(3) 0.0430(15) Uani 0.541(5) 1 d D U P A 1
P1 P 0.7623(3) 0.3552(3) 0.39105(9) 0.0473(6) Uani 0.541(5) 1 d D U P A 1
C1 C 0.8100(13) 0.4191(12) 0.4447(3) 0.076(3) Uani 0.541(5) 1 d D U P A 1
H1A H 0.898119 0.485595 0.443393 0.091 Uiso 0.541(5) 1 calc R U P A 1
H1B H 0.760295 0.457525 0.453735 0.091 Uiso 0.541(5) 1 calc R U P A 1
C2 C 0.797(2) 0.3273(17) 0.4787(5) 0.100(4) Uani 0.541(5) 1 d D U P A 1
H2A H 0.843025 0.371139 0.505250 0.151 Uiso 0.541(5) 1 calc R U P A 1
H2B H 0.829991 0.275938 0.467296 0.151 Uiso 0.541(5) 1 calc R U P A 1
H2C H 0.708847 0.274401 0.486119 0.151 Uiso 0.541(5) 1 calc R U P A 1
C3 C 0.7635(11) 0.4763(9) 0.3602(3) 0.056(2) Uani 0.541(5) 1 d D U P A 1
H3A H 0.849626 0.546940 0.359321 0.067 Uiso 0.541(5) 1 calc R U P A 1
H3B H 0.738572 0.447156 0.329551 0.067 Uiso 0.541(5) 1 calc R U P A 1
C4 C 0.6801(14) 0.5221(13) 0.3775(5) 0.074(3) Uani 0.541(5) 1 d D U P A 1
H4A H 0.627575 0.522914 0.353496 0.111 Uiso 0.541(5) 1 calc R U P A 1
H4B H 0.730802 0.606299 0.389145 0.111 Uiso 0.541(5) 1 calc R U P A 1
H4C H 0.627488 0.466979 0.401042 0.111 Uiso 0.541(5) 1 calc R U P A 1
C5 C 0.6053(8) 0.2306(9) 0.3911(3) 0.0510(18) Uani 0.541(5) 1 d D U P A 1
H5A H 0.599315 0.163541 0.410375 0.061 Uiso 0.541(5) 1 calc R U P A 1
H5B H 0.551660 0.260538 0.403877 0.061 Uiso 0.541(5) 1 calc R U P A 1
C6 C 0.5567(15) 0.1774(11) 0.3455(4) 0.058(3) Uani 0.541(5) 1 d D U P A 1
H6A H 0.595612 0.129807 0.335563 0.087 Uiso 0.541(5) 1 calc R U P A 1
H6B H 0.576728 0.245301 0.324752 0.087 Uiso 0.541(5) 1 calc R U P A 1
H6C H 0.466396 0.122894 0.346793 0.087 Uiso 0.541(5) 1 calc R U P A 1
O1B O 0.8171(10) 0.2946(9) 0.3805(4) 0.054(2) Uani 0.459(5) 1 d D U P A 2
P1B P 0.7115(4) 0.3052(4) 0.40056(12) 0.0479(7) Uani 0.459(5) 1 d D U P A 2
C1B C 0.7358(13) 0.3316(14) 0.4587(3) 0.069(3) Uani 0.459(5) 1 d D U P A 2
H1C H 0.663995 0.334415 0.471561 0.082 Uiso 0.459(5) 1 calc R U P A 2
H1D H 0.739010 0.260825 0.472223 0.082 Uiso 0.459(5) 1 calc R U P A 2
C2B C 0.8549(16) 0.4516(16) 0.4704(6) 0.086(4) Uani 0.459(5) 1 d D U P A 2
H2D H 0.926828 0.448245 0.458903 0.128 Uiso 0.459(5) 1 calc R U P A 2
H2E H 0.861765 0.461182 0.502563 0.128 Uiso 0.459(5) 1 calc R U P A 2
H2F H 0.852280 0.522397 0.457358 0.128 Uiso 0.459(5) 1 calc R U P A 2
C3B C 0.6874(12) 0.4245(10) 0.3802(5) 0.064(2) Uani 0.459(5) 1 d D U P A 2
H3C H 0.623915 0.389664 0.356620 0.076 Uiso 0.459(5) 1 calc R U P A 2
H3D H 0.653355 0.452332 0.404335 0.076 Uiso 0.459(5) 1 calc R U P A 2
C4B C 0.7996(16) 0.5341(15) 0.3624(7) 0.084(4) Uani 0.459(5) 1 d D U P A 2
H4D H 0.781518 0.601269 0.357160 0.127 Uiso 0.459(5) 1 calc R U P A 2
H4E H 0.823647 0.511821 0.334563 0.127 Uiso 0.459(5) 1 calc R U P A 2
H4F H 0.867722 0.561618 0.383662 0.127 Uiso 0.459(5) 1 calc R U P A 2
C5B C 0.5628(10) 0.1681(11) 0.3907(4) 0.056(2) Uani 0.459(5) 1 d D U P A 2
H5C H 0.558751 0.098416 0.407870 0.067 Uiso 0.459(5) 1 calc R U P A 2
H5D H 0.496476 0.183145 0.401823 0.067 Uiso 0.459(5) 1 calc R U P A 2
C6B C 0.5379(16) 0.1309(16) 0.3432(5) 0.056(3) Uani 0.459(5) 1 d D U P A 2
H6D H 0.528667 0.193638 0.326716 0.084 Uiso 0.459(5) 1 calc R U P A 2
H6E H 0.461335 0.050612 0.340773 0.084 Uiso 0.459(5) 1 calc R U P A 2
H6F H 0.607448 0.124246 0.331048 0.084 Uiso 0.459(5) 1 calc R U P A 2
O2 O 1.0223(9) 0.2034(17) 0.3684(6) 0.052(3) Uani 0.541(5) 1 d D U P A 1
P2 P 1.1348(7) 0.2965(8) 0.3938(3) 0.0670(16) Uani 0.541(5) 1 d D U P A 1
C7 C 1.1386(13) 0.4400(11) 0.3996(5) 0.091(4) Uani 0.541(5) 1 d D U P A 1
H7A H 1.065560 0.427492 0.416831 0.109 Uiso 0.541(5) 1 calc R U P A 1
H7B H 1.214344 0.498826 0.415965 0.109 Uiso 0.541(5) 1 calc R U P A 1
C8 C 1.1379(16) 0.4951(14) 0.3544(5) 0.085(4) Uani 0.541(5) 1 d D U P A 1
H8A H 1.058391 0.441913 0.339661 0.127 Uiso 0.541(5) 1 calc R U P A 1
H8B H 1.205753 0.500420 0.336294 0.127 Uiso 0.541(5) 1 calc R U P A 1
H8C H 1.149063 0.578324 0.358331 0.127 Uiso 0.541(5) 1 calc R U P A 1
C9 C 1.1377(13) 0.2253(15) 0.4455(4) 0.090(4) Uani 0.541(5) 1 d D U P A 1
H9A H 1.135569 0.146282 0.439049 0.108 Uiso 0.541(5) 1 calc R U P A 1
H9B H 1.217295 0.280455 0.460542 0.108 Uiso 0.541(5) 1 calc R U P A 1
C10 C 1.0334(17) 0.199(2) 0.4765(5) 0.108(6) Uani 0.541(5) 1 d D U P A 1
H10A H 1.024865 0.137072 0.498191 0.162 Uiso 0.541(5) 1 calc R U P A 1
H10B H 0.955895 0.167926 0.459830 0.162 Uiso 0.541(5) 1 calc R U P A 1
H10C H 1.051395 0.275942 0.491790 0.162 Uiso 0.541(5) 1 calc R U P A 1
C11 C 1.2730(8) 0.3157(12) 0.3688(4) 0.073(3) Uani 0.541(5) 1 d D U P A 1
H11A H 1.282555 0.355723 0.339736 0.087 Uiso 0.541(5) 1 calc R U P A 1
H11B H 1.344419 0.373531 0.387259 0.087 Uiso 0.541(5) 1 calc R U P A 1
C12 C 1.2797(12) 0.2031(14) 0.3624(7) 0.082(4) Uani 0.541(5) 1 d D U P A 1
H12A H 1.357377 0.223590 0.347262 0.123 Uiso 0.541(5) 1 calc R U P A 1
H12B H 1.209059 0.144195 0.344466 0.123 Uiso 0.541(5) 1 calc R U P A 1
H12C H 1.277220 0.165707 0.391098 0.123 Uiso 0.541(5) 1 calc R U P A 1
O2B O 1.0220(10) 0.2049(19) 0.3748(7) 0.050(3) Uani 0.459(5) 1 d D U P A 2
P2B P 1.1392(8) 0.2866(9) 0.4000(3) 0.0568(13) Uani 0.459(5) 1 d D U P A 2
C7B C 1.1861(17) 0.4454(12) 0.3950(6) 0.096(4) Uani 0.459(5) 1 d D U P A 2
H7C H 1.124141 0.462836 0.408850 0.115 Uiso 0.459(5) 1 calc R U P A 2
H7D H 1.267326 0.497169 0.409640 0.115 Uiso 0.459(5) 1 calc R U P A 2
C8B C 1.196(3) 0.473(3) 0.3458(7) 0.138(8) Uani 0.459(5) 1 d D U P A 2
H8D H 1.133093 0.494682 0.337337 0.206 Uiso 0.459(5) 1 calc R U P A 2
H8E H 1.182452 0.399449 0.329348 0.206 Uiso 0.459(5) 1 calc R U P A 2
H8F H 1.278879 0.542466 0.339131 0.206 Uiso 0.459(5) 1 calc R U P A 2
C9B C 1.1208(15) 0.2665(18) 0.4588(4) 0.082(3) Uani 0.459(5) 1 d D U P A 2
H9C H 1.127176 0.192852 0.466995 0.098 Uiso 0.459(5) 1 calc R U P A 2
H9D H 1.190742 0.339498 0.473077 0.098 Uiso 0.459(5) 1 calc R U P A 2
C10B C 1.004(2) 0.251(3) 0.4768(8) 0.115(8) Uani 0.459(5) 1 d D U P A 2
H10D H 0.969752 0.183240 0.498330 0.173 Uiso 0.459(5) 1 calc R U P A 2
H10E H 0.943936 0.231511 0.452792 0.173 Uiso 0.459(5) 1 calc R U P A 2
H10F H 1.019683 0.328088 0.491262 0.173 Uiso 0.459(5) 1 calc R U P A 2
C11B C 1.2564(11) 0.2504(15) 0.3898(6) 0.083(3) Uani 0.459(5) 1 d D U P A 2
H11C H 1.325053 0.324809 0.375651 0.099 Uiso 0.459(5) 1 calc R U P A 2
H11D H 1.287523 0.243461 0.419142 0.099 Uiso 0.459(5) 1 calc R U P A 2
C12B C 1.242(2) 0.146(2) 0.3647(9) 0.104(6) Uani 0.459(5) 1 d D U P A 2
H12D H 1.305851 0.174789 0.341594 0.157 Uiso 0.459(5) 1 calc R U P A 2
H12E H 1.159597 0.103544 0.351030 0.157 Uiso 0.459(5) 1 calc R U P A 2
H12F H 1.251256 0.088164 0.384208 0.157 Uiso 0.459(5) 1 calc R U P A 2
O3 O 0.7413(13) 0.0518(7) 0.4047(4) 0.049(2) Uani 0.541(5) 1 d D U P A 1
P3 P 0.6681(4) -0.0895(4) 0.40905(13) 0.0489(8) Uani 0.541(5) 1 d D U P A 1
C13 C 0.7698(12) -0.1513(12) 0.4104(5) 0.077(3) Uani 0.541(5) 1 d D U P A 1
H13A H 0.828872 -0.112042 0.435039 0.093 Uiso 0.541(5) 1 calc R U P A 1
H13B H 0.720058 -0.241201 0.416767 0.093 Uiso 0.541(5) 1 calc R U P A 1
C14 C 0.8443(18) -0.1340(14) 0.3681(6) 0.096(4) Uani 0.541(5) 1 d D U P A 1
H14A H 0.787989 -0.162037 0.342686 0.144 Uiso 0.541(5) 1 calc R U P A 1
H14B H 0.886285 -0.182879 0.370053 0.144 Uiso 0.541(5) 1 calc R U P A 1
H14C H 0.906289 -0.046122 0.364486 0.144 Uiso 0.541(5) 1 calc R U P A 1
C15 C 0.5644(13) -0.1516(11) 0.3641(4) 0.087(4) Uani 0.541(5) 1 d D U P A 1
H15A H 0.508773 -0.115905 0.364558 0.104 Uiso 0.541(5) 1 calc R U P A 1
H15B H 0.613376 -0.123534 0.336481 0.104 Uiso 0.541(5) 1 calc R U P A 1
C16 C 0.4858(14) -0.2893(12) 0.3624(6) 0.094(4) Uani 0.541(5) 1 d D U P A 1
H16A H 0.464385 -0.315985 0.331700 0.141 Uiso 0.541(5) 1 calc R U P A 1
H16B H 0.409579 -0.315287 0.379400 0.141 Uiso 0.541(5) 1 calc R U P A 1
H16C H 0.531729 -0.327040 0.375060 0.141 Uiso 0.541(5) 1 calc R U P A 1
C17 C 0.5719(12) -0.1234(12) 0.4569(4) 0.068(3) Uani 0.541(5) 1 d D U P A 1
H17A H 0.513947 -0.091461 0.452193 0.082 Uiso 0.541(5) 1 calc R U P A 1
H17B H 0.521447 -0.214525 0.460365 0.082 Uiso 0.541(5) 1 calc R U P A 1
C18 C 0.6399(15) -0.0711(13) 0.4972(3) 0.071(3) Uani 0.541(5) 1 d D U P A 1
H18A H 0.701088 -0.098050 0.501283 0.107 Uiso 0.541(5) 1 calc R U P A 1
H18B H 0.582106 -0.099315 0.522153 0.107 Uiso 0.541(5) 1 calc R U P A 1
H18C H 0.682619 0.019648 0.495439 0.107 Uiso 0.541(5) 1 calc R U P A 1
O3B O 0.7397(14) 0.0253(9) 0.3981(5) 0.051(2) Uani 0.459(5) 1 d D U P A 2
P3B P 0.6868(7) -0.1091(6) 0.4134(2) 0.0671(15) Uani 0.459(5) 1 d D U P A 2
C13B C 0.7971(13) -0.1362(14) 0.4378(5) 0.085(3) Uani 0.459(5) 1 d D U P A 2
H13C H 0.840504 -0.074857 0.461543 0.102 Uiso 0.459(5) 1 calc R U P A 2
H13D H 0.756403 -0.220171 0.451002 0.102 Uiso 0.459(5) 1 calc R U P A 2
C14B C 0.8904(17) -0.1253(17) 0.4027(7) 0.088(4) Uani 0.459(5) 1 d D U P A 2
H14D H 0.849278 -0.193866 0.381654 0.132 Uiso 0.459(5) 1 calc R U P A 2
H14E H 0.959517 -0.128780 0.416822 0.132 Uiso 0.459(5) 1 calc R U P A 2
H14F H 0.922097 -0.046186 0.387059 0.132 Uiso 0.459(5) 1 calc R U P A 2
C15B C 0.6079(15) -0.2120(13) 0.3683(5) 0.083(3) Uani 0.459(5) 1 d D U P A 2
H15C H 0.672351 -0.212603 0.349284 0.100 Uiso 0.459(5) 1 calc R U P A 2
H15D H 0.558694 -0.296462 0.380829 0.100 Uiso 0.459(5) 1 calc R U P A 2
C16B C 0.5226(19) -0.191(2) 0.3388(6) 0.101(5) Uani 0.459(5) 1 d D U P A 2
H16D H 0.566509 -0.106140 0.327435 0.152 Uiso 0.459(5) 1 calc R U P A 2
H16E H 0.449556 -0.204480 0.355563 0.152 Uiso 0.459(5) 1 calc R U P A 2
H16F H 0.496096 -0.249726 0.314029 0.152 Uiso 0.459(5) 1 calc R U P A 2
C17B C 0.5537(14) -0.1537(16) 0.4483(5) 0.076(3) Uani 0.459(5) 1 d D U P A 2
H17C H 0.489051 -0.151954 0.429755 0.092 Uiso 0.459(5) 1 calc R U P A 2
H17D H 0.521916 -0.241495 0.456607 0.092 Uiso 0.459(5) 1 calc R U P A 2
C18B C 0.561(2) -0.0875(17) 0.4886(5) 0.085(5) Uani 0.459(5) 1 d D U P A 2
H18D H 0.554821 -0.138828 0.514095 0.127 Uiso 0.459(5) 1 calc R U P A 2
H18E H 0.493358 -0.068981 0.489347 0.127 Uiso 0.459(5) 1 calc R U P A 2
H18F H 0.641090 -0.009783 0.489575 0.127 Uiso 0.459(5) 1 calc R U P A 2
O4 O 0.8093(4) 0.1094(3) 0.30267(10) 0.0521(8) Uani 1 1 d D . . . .
P4 P 0.83573(13) 0.13823(12) 0.25398(4) 0.0482(3) Uani 1 1 d D . . . .
C19 C 0.9978(5) 0.2320(6) 0.2428(2) 0.0648(14) Uani 1 1 d D . . . .
H19A H 1.009213 0.247587 0.210641 0.078 Uiso 1 1 calc R U . . .
H19B H 1.028973 0.313130 0.257605 0.078 Uiso 1 1 calc R U . . .
C20 C 1.0756(8) 0.1759(11) 0.2576(3) 0.092(3) Uani 1 1 d D . . . .
H20A H 1.047779 0.096968 0.242272 0.138 Uiso 1 1 calc R U . . .
H20B H 1.066362 0.161436 0.289489 0.138 Uiso 1 1 calc R U . . .
H20C H 1.163118 0.233029 0.250585 0.138 Uiso 1 1 calc R U . . .
C21 C 0.7808(9) -0.0043(6) 0.2240(2) 0.097(3) Uani 1 1 d D . . . .
H21A H 0.797662 0.014311 0.192206 0.116 Uiso 1 1 calc R U . . .
H21B H 0.826585 -0.046153 0.233942 0.116 Uiso 1 1 calc R U . . .
C22 C 0.6412(12) -0.0914(12) 0.2309(4) 0.183(9) Uani 1 1 d D . . . .
H22A H 0.616333 -0.171782 0.217204 0.274 Uiso 1 1 calc R U . . .
H22B H 0.594992 -0.055056 0.217377 0.274 Uiso 1 1 calc R U . . .
H22C H 0.623085 -0.102932 0.262575 0.274 Uiso 1 1 calc R U . . .
C23 C 0.7581(6) 0.2154(7) 0.2323(2) 0.0694(17) Uani 1 1 d D . . . .
H23A H 0.767006 0.220205 0.199777 0.083 Uiso 1 1 calc R U . . .
H23B H 0.668442 0.165529 0.239186 0.083 Uiso 1 1 calc R U . . .
C24 C 0.8082(10) 0.3451(8) 0.2506(3) 0.095(3) Uani 1 1 d D . . . .
H24A H 0.892026 0.399313 0.239045 0.143 Uiso 1 1 calc R U . . .
H24B H 0.811192 0.342590 0.282823 0.143 Uiso 1 1 calc R U . . .
H24C H 0.753740 0.377261 0.241634 0.143 Uiso 1 1 calc R U . . .
O5 O 0.1317(4) 0.8161(3) 0.19546(10) 0.0520(8) Uani 1 1 d D . . . .
P5 P 0.16088(13) 0.81418(11) 0.24395(4) 0.0452(3) Uani 1 1 d D . . . .
C25 C 0.2574(7) 0.7485(6) 0.2541(2) 0.0701(16) Uani 1 1 d D . . . .
H25A H 0.334793 0.795210 0.236754 0.084 Uiso 1 1 calc R U . . .
H25B H 0.280682 0.759713 0.285667 0.084 Uiso 1 1 calc R U . . .
C26 C 0.1997(11) 0.6121(7) 0.2429(3) 0.092(3) Uani 1 1 d D . . . .
H26A H 0.167823 0.598113 0.212600 0.138 Uiso 1 1 calc R U . . .
H26B H 0.131300 0.563197 0.263302 0.138 Uiso 1 1 calc R U . . .
H26C H 0.262623 0.586870 0.245443 0.138 Uiso 1 1 calc R U . . .
C27 C 0.2369(6) 0.9670(5) 0.2656(2) 0.0580(12) Uani 1 1 d D . . . .
H27A H 0.184197 1.004691 0.260417 0.070 Uiso 1 1 calc R U . . .
H27B H 0.246535 0.962933 0.297854 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3643(7) 1.0498(7) 0.2452(3) 0.086(2) Uani 1 1 d D . . . .
H28A H 0.354976 1.059359 0.213568 0.128 Uiso 1 1 calc R U . . .
H28B H 0.416385 1.011906 0.249437 0.128 Uiso 1 1 calc R U . . .
H28C H 0.403522 1.131365 0.259438 0.128 Uiso 1 1 calc R U . . .
C29 C 0.0159(6) 0.7243(6) 0.2730(2) 0.0692(16) Uani 1 1 d D . . . .
H29A H -0.027301 0.638975 0.260912 0.083 Uiso 1 1 calc R U . . .
H29B H 0.033886 0.718858 0.304472 0.083 Uiso 1 1 calc R U . . .
C30 C -0.0711(7) 0.7781(10) 0.2699(4) 0.100(3) Uani 1 1 d D . . . .
H30A H -0.096489 0.775880 0.239101 0.149 Uiso 1 1 calc R U . . .
H30B H -0.027725 0.864167 0.280315 0.149 Uiso 1 1 calc R U . . .
H30C H -0.144786 0.728866 0.288124 0.149 Uiso 1 1 calc R U . . .
O6 O 0.3627(6) 0.9961(4) 0.1303(2) 0.0383(11) Uani 0.526(4) 1 d D U P B 1
P6 P 0.39697(19) 1.11939(16) 0.10991(7) 0.0348(5) Uani 0.526(4) 1 d D U P B 1
C31 C 0.5161(10) 1.2397(7) 0.1435(3) 0.0470(19) Uani 0.526(4) 1 d D U P B 1
H31A H 0.486847 1.229463 0.174429 0.056 Uiso 0.526(4) 1 calc R U P B 1
H31B H 0.591467 1.231689 0.142929 0.056 Uiso 0.526(4) 1 calc R U P B 1
C32 C 0.5487(11) 1.3689(8) 0.1271(4) 0.064(3) Uani 0.526(4) 1 d D U P B 1
H32A H 0.602412 1.390198 0.101087 0.096 Uiso 0.526(4) 1 calc R U P B 1
H32B H 0.592160 1.429990 0.150417 0.096 Uiso 0.526(4) 1 calc R U P B 1
H32C H 0.472279 1.369203 0.119202 0.096 Uiso 0.526(4) 1 calc R U P B 1
C33 C 0.2659(7) 1.1412(7) 0.1064(3) 0.0447(16) Uani 0.526(4) 1 d D U P B 1
H33A H 0.292370 1.224019 0.093699 0.054 Uiso 0.526(4) 1 calc R U P B 1
H33B H 0.203744 1.078193 0.086286 0.054 Uiso 0.526(4) 1 calc R U P B 1
C34 C 0.2056(8) 1.1312(8) 0.1510(3) 0.0440(16) Uani 0.526(4) 1 d D U P B 1
H34A H 0.124420 1.124961 0.146706 0.066 Uiso 0.526(4) 1 calc R U P B 1
H34B H 0.258795 1.205132 0.168624 0.066 Uiso 0.526(4) 1 calc R U P B 1
H34C H 0.194622 1.057213 0.166463 0.066 Uiso 0.526(4) 1 calc R U P B 1
C35 C 0.4590(8) 1.1319(7) 0.0553(2) 0.0430(16) Uani 0.526(4) 1 d D U P B 1
H35A H 0.485414 1.215763 0.043648 0.052 Uiso 0.526(4) 1 calc R U P B 1
H35B H 0.533712 1.122831 0.057214 0.052 Uiso 0.526(4) 1 calc R U P B 1
C36 C 0.3658(13) 1.0341(11) 0.0225(4) 0.061(3) Uani 0.526(4) 1 d D U P B 1
H36A H 0.325974 1.070830 0.005084 0.091 Uiso 0.526(4) 1 calc R U P B 1
H36B H 0.302426 0.962596 0.038988 0.091 Uiso 0.526(4) 1 calc R U P B 1
H36C H 0.410216 1.006889 0.002845 0.091 Uiso 0.526(4) 1 calc R U P B 1
Zn2 Zn 0.21487(19) 0.83502(14) 0.13771(5) 0.0311(3) Uani 0.526(4) 1 d D U P B 1
O6B O 0.3008(7) 0.9832(5) 0.1211(2) 0.0389(12) Uani 0.474(4) 1 d D U P B 2
P6B P 0.3115(4) 1.0959(2) 0.09836(8) 0.0521(8) Uani 0.474(4) 1 d D U P B 2
C31B C 0.4307(10) 1.2353(8) 0.1198(4) 0.060(2) Uani 0.474(4) 1 d D U P B 2
H31C H 0.450698 1.302451 0.098211 0.072 Uiso 0.474(4) 1 calc R U P B 2
H31D H 0.400830 1.255607 0.147060 0.072 Uiso 0.474(4) 1 calc R U P B 2
C32B C 0.5495(12) 1.2314(14) 0.1303(7) 0.076(4) Uani 0.474(4) 1 d D U P B 2
H32D H 0.528260 1.145761 0.136631 0.115 Uiso 0.474(4) 1 calc R U P B 2
H32E H 0.590360 1.283608 0.156036 0.115 Uiso 0.474(4) 1 calc R U P B 2
H32F H 0.605737 1.262303 0.104899 0.115 Uiso 0.474(4) 1 calc R U P B 2
C33B C 0.1661(10) 1.0991(10) 0.1064(4) 0.063(2) Uani 0.474(4) 1 d D U P B 2
H33C H 0.175705 1.175903 0.092868 0.075 Uiso 0.474(4) 1 calc R U P B 2
H33D H 0.098550 1.027935 0.090464 0.075 Uiso 0.474(4) 1 calc R U P B 2
C34B C 0.1272(14) 1.0940(13) 0.1542(4) 0.067(3) Uani 0.474(4) 1 d D U P B 2
H34D H 0.064691 1.120038 0.156218 0.100 Uiso 0.474(4) 1 calc R U P B 2
H34E H 0.199799 1.149791 0.171972 0.100 Uiso 0.474(4) 1 calc R U P B 2
H34F H 0.091929 1.009035 0.165283 0.100 Uiso 0.474(4) 1 calc R U P B 2
C35B C 0.3025(12) 1.0783(10) 0.0405(3) 0.059(2) Uani 0.474(4) 1 d D U P B 2
H35C H 0.222373 1.003541 0.033266 0.071 Uiso 0.474(4) 1 calc R U P B 2
H35D H 0.300366 1.150460 0.027642 0.071 Uiso 0.474(4) 1 calc R U P B 2
C36B C 0.4027(19) 1.0672(18) 0.0182(6) 0.076(4) Uani 0.474(4) 1 d D U P B 2
H36D H 0.467615 1.149316 0.008412 0.114 Uiso 0.474(4) 1 calc R U P B 2
H36E H 0.368359 1.012168 -0.007387 0.114 Uiso 0.474(4) 1 calc R U P B 2
H36F H 0.438273 1.032630 0.038824 0.114 Uiso 0.474(4) 1 calc R U P B 2
Zn2B Zn 0.1698(2) 0.81654(18) 0.13518(6) 0.0314(4) Uani 0.474(4) 1 d D U P B 2
O7 O 0.2390(3) 0.6997(3) 0.13059(11) 0.0457(7) Uani 1 1 d D . . . .
P7 P 0.30867(11) 0.65649(12) 0.10133(4) 0.0441(2) Uani 1 1 d D . . . .
C37 C 0.4467(6) 0.7817(8) 0.0791(3) 0.092(3) Uani 1 1 d D . . . .
H37A H 0.487871 0.748460 0.059974 0.111 Uiso 1 1 calc R U . . .
H37B H 0.424942 0.833774 0.060605 0.111 Uiso 1 1 calc R U . . .
C38 C 0.5358(9) 0.8610(11) 0.1149(6) 0.212(12) Uani 1 1 d D . . . .
H38A H 0.565808 0.812541 0.130904 0.318 Uiso 1 1 calc R U . . .
H38B H 0.493018 0.887951 0.135447 0.318 Uiso 1 1 calc R U . . .
H38C H 0.606422 0.933862 0.101598 0.318 Uiso 1 1 calc R U . . .
C39 C 0.3513(5) 0.5605(5) 0.1318(2) 0.0576(12) Uani 1 1 d D . . . .
H39A H 0.405076 0.541467 0.113074 0.069 Uiso 1 1 calc R U . . .
H39B H 0.400352 0.606917 0.157864 0.069 Uiso 1 1 calc R U . . .
C40 C 0.2399(7) 0.4391(5) 0.1471(3) 0.0714(17) Uani 1 1 d D . . . .
H40A H 0.169317 0.451955 0.152493 0.107 Uiso 1 1 calc R U . . .
H40B H 0.261079 0.411515 0.174326 0.107 Uiso 1 1 calc R U . . .
H40C H 0.217594 0.375753 0.124184 0.107 Uiso 1 1 calc R U . . .
C41 C 0.2151(8) 0.5697(8) 0.0553(2) 0.078(2) Uani 1 1 d D . . . .
H41A H 0.256464 0.529363 0.040251 0.093 Uiso 1 1 calc R U . . .
H41B H 0.134186 0.503130 0.066489 0.093 Uiso 1 1 calc R U . . .
C42 C 0.1912(8) 0.6451(10) 0.0218(2) 0.084(2) Uani 1 1 d D . . . .
H42A H 0.267269 0.696731 0.005012 0.125 Uiso 1 1 calc R U . . .
H42B H 0.165772 0.698377 0.037088 0.125 Uiso 1 1 calc R U . . .
H42C H 0.125042 0.589315 0.001721 0.125 Uiso 1 1 calc R U . . .
O8 O 0.0964(6) 0.8223(7) 0.0946(2) 0.0494(17) Uani 0.526(4) 1 d D . P B 1
P8 P -0.0432(3) 0.7502(3) 0.08904(7) 0.0405(5) Uani 0.526(4) 1 d D . P B 1
C43 C -0.1101(8) 0.8139(8) 0.1254(3) 0.054(2) Uani 0.526(4) 1 d D . P B 1
H43A H -0.080555 0.813519 0.155647 0.065 Uiso 0.526(4) 1 calc R U P B 1
H43B H -0.078564 0.901561 0.116980 0.065 Uiso 0.526(4) 1 calc R U P B 1
C44 C -0.2498(10) 0.7488(13) 0.1261(5) 0.070(3) Uani 0.526(4) 1 d D . P B 1
H44A H -0.279460 0.776108 0.100910 0.106 Uiso 0.526(4) 1 calc R U P B 1
H44B H -0.277505 0.768906 0.153582 0.106 Uiso 0.526(4) 1 calc R U P B 1
H44C H -0.283305 0.658957 0.124370 0.106 Uiso 0.526(4) 1 calc R U P B 1
C45 C -0.1096(10) 0.5870(7) 0.1003(3) 0.051(2) Uani 0.526(4) 1 d D . P B 1
H45A H -0.199230 0.545204 0.093061 0.061 Uiso 0.526(4) 1 calc R U P B 1
H45B H -0.070784 0.553438 0.080173 0.061 Uiso 0.526(4) 1 calc R U P B 1
C46 C -0.0962(12) 0.5526(11) 0.1470(4) 0.060(3) Uani 0.526(4) 1 d D . P B 1
H46A H -0.140565 0.462026 0.149984 0.091 Uiso 0.526(4) 1 calc R U P B 1
H46B H -0.131389 0.587661 0.167577 0.091 Uiso 0.526(4) 1 calc R U P B 1
H46C H -0.008063 0.585642 0.153734 0.091 Uiso 0.526(4) 1 calc R U P B 1
C47 C -0.0843(11) 0.7559(10) 0.0328(3) 0.053(2) Uani 0.526(4) 1 d D . P B 1
H47A H -0.053695 0.711545 0.014110 0.063 Uiso 0.526(4) 1 calc R U P B 1
H47B H -0.175983 0.712378 0.030211 0.063 Uiso 0.526(4) 1 calc R U P B 1
C48 C -0.0314(16) 0.8868(10) 0.0161(4) 0.074(4) Uani 0.526(4) 1 d D . P B 1
H48A H 0.059499 0.927431 0.015524 0.110 Uiso 0.526(4) 1 calc R U P B 1
H48B H -0.056765 0.932853 0.035707 0.110 Uiso 0.526(4) 1 calc R U P B 1
H48C H -0.062387 0.885245 -0.013731 0.110 Uiso 0.526(4) 1 calc R U P B 1
O8B O 0.0350(8) 0.7809(7) 0.0965(3) 0.0500(18) Uani 0.474(4) 1 d D . P B 2
P8B P -0.0992(3) 0.6808(3) 0.08887(8) 0.0444(6) Uani 0.474(4) 1 d D . P B 2
C43B C -0.1916(17) 0.7072(18) 0.1282(4) 0.105(8) Uani 0.474(4) 1 d D . P B 2
H43C H -0.156040 0.714581 0.157997 0.126 Uiso 0.474(4) 1 calc R U P B 2
H43D H -0.187927 0.786801 0.121238 0.126 Uiso 0.474(4) 1 calc R U P B 2
C44B C -0.3237(17) 0.606(3) 0.1285(9) 0.189(19) Uani 0.474(4) 1 d D . P B 2
H44D H -0.370065 0.625340 0.150252 0.284 Uiso 0.474(4) 1 calc R U P B 2
H44E H -0.328171 0.527629 0.136134 0.284 Uiso 0.474(4) 1 calc R U P B 2
H44F H -0.359891 0.599452 0.099148 0.284 Uiso 0.474(4) 1 calc R U P B 2
C45B C -0.1227(10) 0.5289(9) 0.0960(4) 0.052(2) Uani 0.474(4) 1 d D . P B 2
H45C H -0.209850 0.468463 0.088307 0.062 Uiso 0.474(4) 1 calc R U P B 2
H45D H -0.068665 0.517017 0.074898 0.062 Uiso 0.474(4) 1 calc R U P B 2
C46B C -0.0967(12) 0.4990(13) 0.1421(4) 0.056(3) Uani 0.474(4) 1 d D . P B 2
H46D H -0.139144 0.408768 0.146064 0.084 Uiso 0.474(4) 1 calc R U P B 2
H46E H -0.127265 0.535220 0.164060 0.084 Uiso 0.474(4) 1 calc R U P B 2
H46F H -0.007063 0.533605 0.145931 0.084 Uiso 0.474(4) 1 calc R U P B 2
C47B C -0.1438(9) 0.6873(10) 0.0337(3) 0.052(3) Uani 0.474(4) 1 d D . P B 2
H47C H -0.086370 0.678526 0.013323 0.063 Uiso 0.474(4) 1 calc R U P B 2
H47D H -0.228301 0.616395 0.028534 0.063 Uiso 0.474(4) 1 calc R U P B 2
C48B C -0.1431(15) 0.8068(13) 0.0233(4) 0.073(4) Uani 0.474(4) 1 d D . P B 2
H48D H -0.132475 0.822340 -0.008556 0.109 Uiso 0.474(4) 1 calc R U P B 2
H48E H -0.074413 0.875746 0.038985 0.109 Uiso 0.474(4) 1 calc R U P B 2
H48F H -0.221963 0.799613 0.032626 0.109 Uiso 0.474(4) 1 calc R U P B 2
P9 P 0.500000 0.500000 0.500000 0.0555(5) Uani 1 2 d DS . P . .
F1 F 0.5496(8) 0.4591(5) 0.5400(2) 0.146(4) Uani 1 1 d D . . . .
F2 F 0.6365(5) 0.5813(6) 0.4819(3) 0.142(3) Uani 1 1 d D . . . .
F3 F 0.4795(5) 0.3816(4) 0.47364(17) 0.0906(14) Uani 1 1 d D . . . .
P10 P 0.500000 0.500000 0.000000 0.1019(13) Uani 1 2 d DS . P . .
F4 F 0.5544(8) 0.6088(9) 0.0335(3) 0.160(4) Uani 1 1 d D . . . .
F5 F 0.5851(7) 0.4501(8) 0.0197(2) 0.136(3) Uani 1 1 d D . . . .
F6 F 0.6058(7) 0.5784(8) -0.03503(19) 0.129(3) Uani 1 1 d D . . . .
P11 P 0.8547(3) 0.1981(3) 0.09628(11) 0.0600(11) Uani 0.535(6) 1 d D U P C 1
F7 F 0.9300(7) 0.2670(9) 0.1402(2) 0.090(3) Uani 0.535(6) 1 d D U P C 1
F8 F 0.7275(7) 0.1371(9) 0.1254(3) 0.090(3) Uani 0.535(6) 1 d D U P C 1
F9 F 0.8583(10) 0.0772(8) 0.1124(4) 0.092(3) Uani 0.535(6) 1 d D U P C 1
F10 F 0.9818(9) 0.2515(12) 0.0706(3) 0.123(4) Uani 0.535(6) 1 d D U P C 1
F11 F 0.8500(14) 0.3183(8) 0.0839(4) 0.121(3) Uani 0.535(6) 1 d D U P C 1
F12 F 0.7777(9) 0.1289(7) 0.0539(2) 0.099(3) Uani 0.535(6) 1 d D U P C 1
P11B P 0.8952(4) 0.1717(3) 0.08378(13) 0.0579(8) Uani 0.465(6) 1 d D U P C 2
F7B F 0.9135(12) 0.2017(12) 0.1344(3) 0.103(4) Uani 0.465(6) 1 d D U P C 2
F8B F 0.7651(10) 0.1744(11) 0.0856(4) 0.087(2) Uani 0.465(6) 1 d D U P C 2
F9B F 0.8181(13) 0.0317(8) 0.0928(4) 0.096(3) Uani 0.465(6) 1 d D U P C 2
F10B F 1.0206(8) 0.1675(12) 0.0820(3) 0.088(3) Uani 0.465(6) 1 d D U P C 2
F11B F 0.9642(10) 0.3137(7) 0.0710(3) 0.077(2) Uani 0.465(6) 1 d D U P C 2
F12B F 0.8779(10) 0.1461(9) 0.0320(2) 0.087(3) Uani 0.465(6) 1 d D U P C 2
P12 P 0.5145(4) 0.4850(3) 0.25180(13) 0.0587(6) Uani 0.745(7) 1 d D U P D 1
F13 F 0.5110(9) 0.3895(8) 0.2871(3) 0.135(3) Uani 0.745(7) 1 d D U P D 1
F14 F 0.5986(8) 0.5984(7) 0.2826(3) 0.109(2) Uani 0.745(7) 1 d D U P D 1
F15 F 0.3936(7) 0.4752(8) 0.2710(3) 0.108(2) Uani 0.745(7) 1 d D U P D 1
F16 F 0.5173(8) 0.5756(7) 0.2157(3) 0.121(3) Uani 0.745(7) 1 d D U P D 1
F17 F 0.4217(8) 0.3717(6) 0.2222(3) 0.102(2) Uani 0.745(7) 1 d D U P D 1
F18 F 0.6341(9) 0.4925(11) 0.2307(4) 0.131(3) Uani 0.745(7) 1 d D U P D 1
P12B P 0.5246(16) 0.4829(13) 0.2485(5) 0.089(3) Uani 0.255(7) 1 d D U P D 2
F13B F 0.530(2) 0.3609(13) 0.2558(7) 0.106(4) Uani 0.255(7) 1 d D U P D 2
F14B F 0.603(2) 0.5373(18) 0.2932(6) 0.099(4) Uani 0.255(7) 1 d D U P D 2
F15B F 0.455(2) 0.4616(18) 0.2946(6) 0.105(4) Uani 0.255(7) 1 d D U P D 2
F16B F 0.522(2) 0.6062(16) 0.2413(6) 0.109(5) Uani 0.255(7) 1 d D U P D 2
F17B F 0.498(2) 0.4496(18) 0.1980(5) 0.100(5) Uani 0.255(7) 1 d D U P D 2
F18B F 0.6689(15) 0.5561(17) 0.2366(10) 0.103(5) Uani 0.255(7) 1 d D U P D 2
P13 P 0.2009(7) 0.8154(9) 0.4024(2) 0.1274(19) Uani 0.646(10) 1 d D U P E 1
F19 F 0.2526(10) 0.7371(12) 0.4235(3) 0.130(3) Uani 0.646(10) 1 d D U P E 1
F20 F 0.3347(11) 0.9401(12) 0.4125(4) 0.173(5) Uani 0.646(10) 1 d D U P E 1
F21 F 0.1536(14) 0.8334(16) 0.4474(4) 0.165(4) Uani 0.646(10) 1 d D U P E 1
F22 F 0.0723(10) 0.7060(11) 0.3936(5) 0.157(5) Uani 0.646(10) 1 d D U P E 1
F23 F 0.1611(14) 0.9085(12) 0.3797(5) 0.171(5) Uani 0.646(10) 1 d D U P E 1
F24 F 0.2615(13) 0.8154(12) 0.3568(3) 0.139(4) Uani 0.646(10) 1 d D U P E 1
P13B P 0.1884(14) 0.8389(14) 0.4050(4) 0.135(3) Uani 0.354(10) 1 d D U P E 2
F19B F 0.2700(18) 0.829(2) 0.4425(6) 0.163(6) Uani 0.354(10) 1 d D U P E 2
F20B F 0.2998(18) 0.975(2) 0.3930(8) 0.181(7) Uani 0.354(10) 1 d D U P E 2
F21B F 0.140(2) 0.906(2) 0.4372(6) 0.140(5) Uani 0.354(10) 1 d D U P E 2
F22B F 0.0723(16) 0.719(2) 0.4242(8) 0.136(5) Uani 0.354(10) 1 d D U P E 2
F23B F 0.1090(19) 0.846(2) 0.3669(5) 0.148(6) Uani 0.354(10) 1 d D U P E 2
F24B F 0.245(3) 0.781(3) 0.3713(7) 0.159(6) Uani 0.354(10) 1 d D U P E 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O2 115.2(8) . . ?
O3 Zn1 O1 106.1(4) . . ?
O2 Zn1 O1 107.8(6) . . ?
O3 Zn1 O4 113.5(4) . . ?
O2 Zn1 O4 104.9(5) . . ?
O1 Zn1 O4 109.2(3) . . ?
O4 Zn1 O3B 104.8(5) . . ?
O4 Zn1 O2B 110.5(6) . . ?
O3B Zn1 O2B 109.4(9) . . ?
O4 Zn1 O1B 115.0(4) . . ?
O3B Zn1 O1B 102.8(5) . . ?
O2B Zn1 O1B 113.6(7) . . ?
P1 O1 Zn1 137.1(5) . . ?
O1 P1 C3 110.3(5) . . ?
O1 P1 C1 113.0(6) . . ?
C3 P1 C1 104.1(6) . . ?
O1 P1 C5 111.4(5) . . ?
C3 P1 C5 106.3(5) . . ?
C1 P1 C5 111.3(6) . . ?
C2 C1 P1 114.1(10) . . ?
C2 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 115.1(8) . . ?
C4 C3 H3A 108.5 . . ?
P1 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
P1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 113.6(8) . . ?
C6 C5 H5A 108.8 . . ?
P1 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
P1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1B O1B Zn1 138.7(6) . . ?
O1B P1B C3B 116.8(6) . . ?
O1B P1B C1B 109.8(7) . . ?
C3B P1B C1B 105.9(7) . . ?
O1B P1B C5B 112.0(6) . . ?
C3B P1B C5B 102.3(6) . . ?
C1B P1B C5B 109.6(6) . . ?
C2B C1B P1B 113.6(10) . . ?
C2B C1B H1C 108.8 . . ?
P1B C1B H1C 108.8 . . ?
C2B C1B H1D 108.8 . . ?
P1B C1B H1D 108.8 . . ?
H1C C1B H1D 107.7 . . ?
C1B C2B H2D 109.5 . . ?
C1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
C1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
C4B C3B P1B 115.1(12) . . ?
C4B C3B H3C 108.5 . . ?
P1B C3B H3C 108.5 . . ?
C4B C3B H3D 108.5 . . ?
P1B C3B H3D 108.5 . . ?
H3C C3B H3D 107.5 . . ?
C3B C4B H4D 109.5 . . ?
C3B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C6B C5B P1B 114.0(9) . . ?
C6B C5B H5C 108.8 . . ?
P1B C5B H5C 108.8 . . ?
C6B C5B H5D 108.8 . . ?
P1B C5B H5D 108.8 . . ?
H5C C5B H5D 107.7 . . ?
C5B C6B H6D 109.5 . . ?
C5B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C5B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
P2 O2 Zn1 136.1(10) . . ?
O2 P2 C7 111.9(9) . . ?
O2 P2 C11 110.5(7) . . ?
C7 P2 C11 111.6(7) . . ?
O2 P2 C9 107.6(9) . . ?
C7 P2 C9 114.2(9) . . ?
C11 P2 C9 100.5(7) . . ?
C8 C7 P2 111.0(10) . . ?
C8 C7 H7A 109.4 . . ?
P2 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
P2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P2 115.1(12) . . ?
C10 C9 H9A 108.5 . . ?
P2 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
P2 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 116.2(9) . . ?
C12 C11 H11A 108.2 . . ?
P2 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
P2 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2B O2B Zn1 146.2(12) . . ?
O2B P2B C11B 112.7(8) . . ?
O2B P2B C7B 112.4(10) . . ?
C11B P2B C7B 114.8(9) . . ?
O2B P2B C9B 113.3(10) . . ?
C11B P2B C9B 101.7(9) . . ?
C7B P2B C9B 100.8(9) . . ?
C8B C7B P2B 106.2(14) . . ?
C8B C7B H7C 110.5 . . ?
P2B C7B H7C 110.5 . . ?
C8B C7B H7D 110.5 . . ?
P2B C7B H7D 110.5 . . ?
H7C C7B H7D 108.7 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C10B C9B P2B 115.8(13) . . ?
C10B C9B H9C 108.3 . . ?
P2B C9B H9C 108.3 . . ?
C10B C9B H9D 108.3 . . ?
P2B C9B H9D 108.3 . . ?
H9C C9B H9D 107.4 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B P2B 125.5(12) . . ?
C12B C11B H11C 105.9 . . ?
P2B C11B H11C 105.9 . . ?
C12B C11B H11D 105.9 . . ?
P2B C11B H11D 105.9 . . ?
H11C C11B H11D 106.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
P3 O3 Zn1 134.9(6) . . ?
O3 P3 C15 108.8(7) . . ?
O3 P3 C13 110.8(7) . . ?
C15 P3 C13 110.4(7) . . ?
O3 P3 C17 106.5(6) . . ?
C15 P3 C17 105.5(7) . . ?
C13 P3 C17 114.5(7) . . ?
C14 C13 P3 115.5(10) . . ?
C14 C13 H13A 108.4 . . ?
P3 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
P3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P3 116.4(10) . . ?
C16 C15 H15A 108.2 . . ?
P3 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
P3 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P3 114.1(9) . . ?
C18 C17 H17A 108.7 . . ?
P3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
P3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P3B O3B Zn1 151.1(9) . . ?
O3B P3B C13B 113.0(9) . . ?
O3B P3B C15B 109.4(8) . . ?
C13B P3B C15B 113.0(8) . . ?
O3B P3B C17B 110.0(8) . . ?
C13B P3B C17B 112.5(9) . . ?
C15B P3B C17B 97.9(8) . . ?
C14B C13B P3B 108.9(11) . . ?
C14B C13B H13C 109.9 . . ?
P3B C13B H13C 109.9 . . ?
C14B C13B H13D 109.9 . . ?
P3B C13B H13D 109.9 . . ?
H13C C13B H13D 108.3 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B P3B 120.9(12) . . ?
C16B C15B H15C 107.1 . . ?
P3B C15B H15C 107.1 . . ?
C16B C15B H15D 107.1 . . ?
P3B C15B H15D 107.1 . . ?
H15C C15B H15D 106.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B P3B 122.0(12) . . ?
C18B C17B H17C 106.8 . . ?
P3B C17B H17C 106.8 . . ?
C18B C17B H17D 106.8 . . ?
P3B C17B H17D 106.8 . . ?
H17C C17B H17D 106.7 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
P4 O4 Zn1 147.7(2) . . ?
O4 P4 C19 112.4(3) . . ?
O4 P4 C23 111.9(3) . . ?
C19 P4 C23 108.2(3) . . ?
O4 P4 C21 109.2(3) . . ?
C19 P4 C21 107.3(4) . . ?
C23 P4 C21 107.6(4) . . ?
C20 C19 P4 114.4(5) . . ?
C20 C19 H19A 108.7 . . ?
P4 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
P4 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P4 111.6(7) . . ?
C22 C21 H21A 109.3 . . ?
P4 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
P4 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P4 113.0(5) . . ?
C24 C23 H23A 109.0 . . ?
P4 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
P4 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P5 O5 Zn2B 151.2(3) . . ?
P5 O5 Zn2 137.9(3) . . ?
O5 P5 C27 110.2(3) . . ?
O5 P5 C25 113.2(3) . . ?
C27 P5 C25 107.9(3) . . ?
O5 P5 C29 108.0(3) . . ?
C27 P5 C29 108.5(3) . . ?
C25 P5 C29 108.9(3) . . ?
C26 C25 P5 115.1(6) . . ?
C26 C25 H25A 108.5 . . ?
P5 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
P5 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
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 . . ?
C28 C27 P5 113.1(5) . . ?
C28 C27 H27A 108.9 . . ?
P5 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
P5 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P5 113.7(5) . . ?
C30 C29 H29A 108.8 . . ?
P5 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
P5 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P6 O6 Zn2 137.8(5) . . ?
O6 P6 C33 111.3(4) . . ?
O6 P6 C35 110.9(4) . . ?
C33 P6 C35 108.5(4) . . ?
O6 P6 C31 108.1(4) . . ?
C33 P6 C31 109.9(4) . . ?
C35 P6 C31 108.0(5) . . ?
C32 C31 P6 111.4(7) . . ?
C32 C31 H31A 109.4 . . ?
P6 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
P6 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P6 112.7(6) . . ?
C34 C33 H33A 109.1 . . ?
P6 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
P6 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P6 113.7(6) . . ?
C36 C35 H35A 108.8 . . ?
P6 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
P6 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 Zn2 O8 108.0(3) . . ?
O7 Zn2 O6 115.1(2) . . ?
O8 Zn2 O6 107.4(3) . . ?
O7 Zn2 O5 107.67(16) . . ?
O8 Zn2 O5 105.0(3) . . ?
O6 Zn2 O5 113.1(2) . . ?
P6B O6B Zn2B 137.1(5) . . ?
O6B P6B C31B 113.0(5) . . ?
O6B P6B C35B 111.7(5) . . ?
C31B P6B C35B 117.5(6) . . ?
O6B P6B C33B 109.1(5) . . ?
C31B P6B C33B 106.5(5) . . ?
C35B P6B C33B 97.6(6) . . ?
C32B C31B P6B 113.5(8) . . ?
C32B C31B H31C 108.9 . . ?
P6B C31B H31C 108.9 . . ?
C32B C31B H31D 108.9 . . ?
P6B C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B P6B 114.8(8) . . ?
C34B C33B H33C 108.6 . . ?
P6B C33B H33C 108.6 . . ?
C34B C33B H33D 108.6 . . ?
P6B C33B H33D 108.6 . . ?
H33C C33B H33D 107.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36B C35B P6B 117.4(11) . . ?
C36B C35B H35C 107.9 . . ?
P6B C35B H35C 107.9 . . ?
C36B C35B H35D 107.9 . . ?
P6B C35B H35D 107.9 . . ?
H35C C35B H35D 107.2 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O5 Zn2B O8B 113.9(3) . . ?
O5 Zn2B O6B 107.0(3) . . ?
O8B Zn2B O6B 106.5(3) . . ?
O5 Zn2B O7 105.06(17) . . ?
O8B Zn2B O7 115.3(3) . . ?
O6B Zn2B O7 108.8(2) . . ?
P7 O7 Zn2 140.1(2) . . ?
P7 O7 Zn2B 144.7(2) . . ?
O7 P7 C37 112.6(4) . . ?
O7 P7 C39 110.3(2) . . ?
C37 P7 C39 107.7(3) . . ?
O7 P7 C41 110.9(3) . . ?
C37 P7 C41 106.5(4) . . ?
C39 P7 C41 108.6(3) . . ?
C38 C37 P7 111.8(6) . . ?
C38 C37 H37A 109.3 . . ?
P7 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
P7 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P7 113.2(4) . . ?
C40 C39 H39A 108.9 . . ?
P7 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
P7 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P7 114.7(6) . . ?
C42 C41 H41A 108.6 . . ?
P7 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
P7 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P8 O8 Zn2 137.1(4) . . ?
O8 P8 C43 108.5(5) . . ?
O8 P8 C47 110.4(5) . . ?
C43 P8 C47 111.4(5) . . ?
O8 P8 C45 113.1(5) . . ?
C43 P8 C45 109.3(5) . . ?
C47 P8 C45 104.2(5) . . ?
C44 C43 P8 115.9(8) . . ?
C44 C43 H43A 108.3 . . ?
P8 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
P8 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 P8 116.3(7) . . ?
C46 C45 H45A 108.2 . . ?
P8 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
P8 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 P8 112.5(7) . . ?
C48 C47 H47A 109.1 . . ?
P8 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
P8 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P8B O8B Zn2B 139.6(5) . . ?
O8B P8B C45B 112.6(5) . . ?
O8B P8B C47B 110.3(5) . . ?
C45B P8B C47B 105.9(5) . . ?
O8B P8B C43B 106.8(7) . . ?
C45B P8B C43B 109.5(7) . . ?
C47B P8B C43B 112.0(6) . . ?
C44B C43B P8B 112.7(10) . . ?
C44B C43B H43C 109.1 . . ?
P8B C43B H43C 109.1 . . ?
C44B C43B H43D 109.1 . . ?
P8B C43B H43D 109.1 . . ?
H43C C43B H43D 107.8 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46B C45B P8B 115.5(9) . . ?
C46B C45B H45C 108.4 . . ?
P8B C45B H45C 108.4 . . ?
C46B C45B H45D 108.4 . . ?
P8B C45B H45D 108.4 . . ?
H45C C45B H45D 107.5 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C48B C47B P8B 113.1(8) . . ?
C48B C47B H47C 109.0 . . ?
P8B C47B H47C 109.0 . . ?
C48B C47B H47D 109.0 . . ?
P8B C47B H47D 109.0 . . ?
H47C C47B H47D 107.8 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
F1 P9 F1 180.0(6) . 2_666 ?
F1 P9 F2 89.7(5) . 2_666 ?
F1 P9 F2 90.3(5) 2_666 2_666 ?
F1 P9 F2 90.3(5) . . ?
F1 P9 F2 89.7(5) 2_666 . ?
F2 P9 F2 180.0 2_666 . ?
F1 P9 F3 90.3(3) . 2_666 ?
F1 P9 F3 89.7(3) 2_666 2_666 ?
F2 P9 F3 92.5(3) 2_666 2_666 ?
F2 P9 F3 87.5(3) . 2_666 ?
F1 P9 F3 89.8(3) . . ?
F1 P9 F3 90.2(3) 2_666 . ?
F2 P9 F3 87.5(3) 2_666 . ?
F2 P9 F3 92.5(3) . . ?
F3 P9 F3 180.0 2_666 . ?
F4 P10 F4 180.0 2_665 . ?
F4 P10 F5 89.4(4) 2_665 . ?
F4 P10 F5 90.6(4) . . ?
F4 P10 F5 90.6(4) 2_665 2_665 ?
F4 P10 F5 89.4(4) . 2_665 ?
F5 P10 F5 180.0 . 2_665 ?
F4 P10 F6 92.0(4) 2_665 2_665 ?
F4 P10 F6 88.0(4) . 2_665 ?
F5 P10 F6 91.0(3) . 2_665 ?
F5 P10 F6 89.0(3) 2_665 2_665 ?
F4 P10 F6 88.0(4) 2_665 . ?
F4 P10 F6 92.0(4) . . ?
F5 P10 F6 89.0(3) . . ?
F5 P10 F6 91.0(3) 2_665 . ?
F6 P10 F6 180.0 2_665 . ?
F11 P11 F12 91.4(5) . . ?
F11 P11 F10 89.1(9) . . ?
F12 P11 F10 91.9(5) . . ?
F11 P11 F9 176.1(7) . . ?
F12 P11 F9 91.7(5) . . ?
F10 P11 F9 93.2(8) . . ?
F11 P11 F7 88.8(5) . . ?
F12 P11 F7 178.5(5) . . ?
F10 P11 F7 89.5(5) . . ?
F9 P11 F7 88.1(5) . . ?
F11 P11 F8 95.0(7) . . ?
F12 P11 F8 90.3(4) . . ?
F10 P11 F8 175.3(8) . . ?
F9 P11 F8 82.6(6) . . ?
F7 P11 F8 88.3(4) . . ?
F9B P11B F7B 91.8(5) . . ?
F9B P11B F11B 174.2(7) . . ?
F7B P11B F11B 92.4(5) . . ?
F9B P11B F10B 92.0(7) . . ?
F7B P11B F10B 90.7(5) . . ?
F11B P11B F10B 92.0(6) . . ?
F9B P11B F12B 90.1(5) . . ?
F7B P11B F12B 178.0(6) . . ?
F11B P11B F12B 85.7(5) . . ?
F10B P11B F12B 89.8(5) . . ?
F9B P11B F8B 87.3(7) . . ?
F7B P11B F8B 89.4(5) . . ?
F11B P11B F8B 88.6(6) . . ?
F10B P11B F8B 179.3(7) . . ?
F12B P11B F8B 90.1(5) . . ?
F15 P12 F16 89.6(5) . . ?
F15 P12 F14 91.8(6) . . ?
F16 P12 F14 90.2(4) . . ?
F15 P12 F18 177.8(6) . . ?
F16 P12 F18 89.5(5) . . ?
F14 P12 F18 90.2(7) . . ?
F15 P12 F17 84.1(6) . . ?
F16 P12 F17 89.4(4) . . ?
F14 P12 F17 175.8(6) . . ?
F18 P12 F17 93.9(6) . . ?
F15 P12 F13 91.3(5) . . ?
F16 P12 F13 177.9(5) . . ?
F14 P12 F13 91.6(5) . . ?
F18 P12 F13 89.5(5) . . ?
F17 P12 F13 88.9(4) . . ?
F16B P12B F13B 179.0(12) . . ?
F16B P12B F17B 91.0(8) . . ?
F13B P12B F17B 89.2(7) . . ?
F16B P12B F18B 88.7(8) . . ?
F13B P12B F18B 90.3(8) . . ?
F17B P12B F18B 87.5(16) . . ?
F16B P12B F15B 90.5(8) . . ?
F13B P12B F15B 90.0(8) . . ?
F17B P12B F15B 141.3(18) . . ?
F18B P12B F15B 131.2(18) . . ?
F16B P12B F14B 90.5(8) . . ?
F13B P12B F14B 89.0(8) . . ?
F17B P12B F14B 158.9(19) . . ?
F18B P12B F14B 71.4(16) . . ?
F15B P12B F14B 59.8(15) . . ?
F15B F14B P12B 59.9(9) . . ?
P12B F15B F14B 60.3(9) . . ?
F22 P13 F21 88.7(9) . . ?
F22 P13 F19 95.1(7) . . ?
F21 P13 F19 91.8(6) . . ?
F22 P13 F24 97.8(9) . . ?
F21 P13 F24 172.6(10) . . ?
F19 P13 F24 90.9(6) . . ?
F22 P13 F23 90.4(7) . . ?
F21 P13 F23 89.9(7) . . ?
F19 P13 F23 174.3(8) . . ?
F24 P13 F23 86.7(6) . . ?
F22 P13 F20 175.5(9) . . ?
F21 P13 F20 88.6(7) . . ?
F19 P13 F20 88.6(6) . . ?
F24 P13 F20 84.6(8) . . ?
F23 P13 F20 86.0(6) . . ?
F23B P13B F19B 177.9(10) . . ?
F23B P13B F22B 91.2(8) . . ?
F19B P13B F22B 88.9(8) . . ?
F23B P13B F21B 90.5(8) . . ?
F19B P13B F21B 91.6(8) . . ?
F22B P13B F21B 82.1(15) . . ?
F23B P13B F24B 89.2(8) . . ?
F19B P13B F24B 88.8(8) . . ?
F22B P13B F24B 102.2(16) . . ?
F21B P13B F24B 175.7(17) . . ?
F23B P13B F20B 90.5(8) . . ?
F19B P13B F20B 89.9(8) . . ?
F22B P13B F20B 168.5(16) . . ?
F21B P13B F20B 86.5(9) . . ?
F24B P13B F20B 89.2(17) . . ?
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
Zn1 O3 1.899(8) . ?
Zn1 O2 1.918(10) . ?
Zn1 O1 1.920(7) . ?
Zn1 O4 1.920(3) . ?
Zn1 O3B 1.933(8) . ?
Zn1 O2B 1.937(9) . ?
Zn1 O1B 1.952(9) . ?
O1 P1 1.519(7) . ?
P1 C3 1.766(9) . ?
P1 C1 1.776(10) . ?
P1 C5 1.786(9) . ?
C1 C2 1.486(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.503(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.522(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1B P1B 1.509(8) . ?
P1B C3B 1.765(10) . ?
P1B C1B 1.790(10) . ?
P1B C5B 1.807(10) . ?
C1B C2B 1.530(13) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B C4B 1.482(13) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5B C6B 1.498(13) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
O2 P2 1.506(9) . ?
P2 C7 1.771(12) . ?
P2 C11 1.778(10) . ?
P2 C9 1.809(11) . ?
C7 C8 1.534(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.499(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.458(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2B P2B 1.502(10) . ?
P2B C11B 1.752(11) . ?
P2B C7B 1.766(12) . ?
P2B C9B 1.799(11) . ?
C7B C8B 1.522(14) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B C10B 1.473(14) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.440(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
O3 P3 1.529(8) . ?
P3 C15 1.767(11) . ?
P3 C13 1.776(10) . ?
P3 C17 1.792(9) . ?
C13 C14 1.532(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.490(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.441(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O3B P3B 1.531(9) . ?
P3B C13B 1.731(11) . ?
P3B C15B 1.793(11) . ?
P3B C17B 1.801(11) . ?
C13B C14B 1.529(14) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.505(14) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.450(13) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
O4 P4 1.516(3) . ?
P4 C19 1.785(5) . ?
P4 C23 1.790(6) . ?
P4 C21 1.796(7) . ?
C19 C20 1.515(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.515(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5 P5 1.517(3) . ?
O5 Zn2B 1.887(4) . ?
O5 Zn2 1.987(4) . ?
P5 C27 1.773(5) . ?
P5 C25 1.782(6) . ?
P5 C29 1.806(5) . ?
C25 C26 1.514(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.532(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O6 P6 1.504(5) . ?
O6 Zn2 1.941(5) . ?
P6 C33 1.782(8) . ?
P6 C35 1.799(7) . ?
P6 C31 1.805(8) . ?
C31 C32 1.531(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.550(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Zn2 O7 1.863(3) . ?
Zn2 O8 1.914(6) . ?
O6B P6B 1.507(6) . ?
O6B Zn2B 1.939(6) . ?
P6B C31B 1.749(9) . ?
P6B C35B 1.765(9) . ?
P6B C33B 1.842(10) . ?
C31B C32B 1.533(13) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.520(13) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.482(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
Zn2B O8B 1.906(7) . ?
Zn2B O7 2.028(4) . ?
O7 P7 1.513(3) . ?
P7 C37 1.776(6) . ?
P7 C39 1.785(5) . ?
P7 C41 1.793(6) . ?
C37 C38 1.513(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.525(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.507(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O8 P8 1.513(7) . ?
P8 C43 1.785(9) . ?
P8 C47 1.791(8) . ?
P8 C45 1.802(8) . ?
C43 C44 1.504(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.507(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O8B P8B 1.521(8) . ?
P8B C45B 1.775(10) . ?
P8B C47B 1.776(8) . ?
P8B C43B 1.795(10) . ?
C43B C44B 1.488(15) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C46B 1.522(11) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B C48B 1.516(12) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
P9 F1 1.556(5) . ?
P9 F1 1.556(5) 2_666 ?
P9 F2 1.577(5) 2_666 ?
P9 F2 1.577(5) . ?
P9 F3 1.581(5) 2_666 ?
P9 F3 1.581(5) . ?
P10 F4 1.550(7) 2_665 ?
P10 F4 1.550(7) . ?
P10 F5 1.585(4) . ?
P10 F5 1.585(4) 2_665 ?
P10 F6 1.590(6) 2_665 ?
P10 F6 1.590(6) . ?
P11 F11 1.569(7) . ?
P11 F12 1.578(6) . ?
P11 F10 1.580(8) . ?
P11 F9 1.603(8) . ?
P11 F7 1.608(7) . ?
P11 F8 1.630(8) . ?
P11B F9B 1.537(8) . ?
P11B F7B 1.568(10) . ?
P11B F11B 1.579(8) . ?
P11B F10B 1.584(8) . ?
P11B F12B 1.596(7) . ?
P11B F8B 1.634(10) . ?
P12 F15 1.558(7) . ?
P12 F16 1.560(7) . ?
P12 F14 1.576(7) . ?
P12 F18 1.577(8) . ?
P12 F17 1.581(7) . ?
P12 F13 1.583(7) . ?
P12B F16B 1.566(12) . ?
P12B F13B 1.567(12) . ?
P12B F17B 1.578(12) . ?
P12B F18B 1.595(13) . ?
P12B F15B 1.596(12) . ?
P12B F14B 1.603(12) . ?
F14B F15B 1.59(4) . ?
P13 F22 1.518(10) . ?
P13 F21 1.546(10) . ?
P13 F19 1.547(9) . ?
P13 F24 1.574(9) . ?
P13 F23 1.622(10) . ?
P13 F20 1.640(11) . ?
P13B F23B 1.550(12) . ?
P13B F19B 1.569(12) . ?
P13B F22B 1.579(12) . ?
P13B F21B 1.586(12) . ?
P13B F24B 1.601(12) . ?
P13B F20B 1.604(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 P1 C3 -144.8(8) . . . . ?
Zn1 O1 P1 C1 99.1(9) . . . . ?
Zn1 O1 P1 C5 -27.0(10) . . . . ?
O1 P1 C1 C2 -69.7(14) . . . . ?
C3 P1 C1 C2 170.7(13) . . . . ?
C5 P1 C1 C2 56.5(14) . . . . ?
O1 P1 C3 C4 179.6(9) . . . . ?
C1 P1 C3 C4 -59.0(11) . . . . ?
C5 P1 C3 C4 58.7(10) . . . . ?
O1 P1 C5 C6 -56.6(10) . . . . ?
C3 P1 C5 C6 63.6(10) . . . . ?
C1 P1 C5 C6 176.4(9) . . . . ?
Zn1 O1B P1B C3B -141.5(11) . . . . ?
Zn1 O1B P1B C1B 98.0(13) . . . . ?
Zn1 O1B P1B C5B -23.9(14) . . . . ?
O1B P1B C1B C2B 61.2(14) . . . . ?
C3B P1B C1B C2B -65.8(14) . . . . ?
C5B P1B C1B C2B -175.4(12) . . . . ?
O1B P1B C3B C4B -27.3(16) . . . . ?
C1B P1B C3B C4B 95.2(14) . . . . ?
C5B P1B C3B C4B -150.1(13) . . . . ?
O1B P1B C5B C6B -52.8(12) . . . . ?
C3B P1B C5B C6B 73.1(11) . . . . ?
C1B P1B C5B C6B -174.9(11) . . . . ?
Zn1 O2 P2 C7 -33.8(19) . . . . ?
Zn1 O2 P2 C11 -158.8(15) . . . . ?
Zn1 O2 P2 C9 92.4(18) . . . . ?
O2 P2 C7 C8 -58.3(13) . . . . ?
C11 P2 C7 C8 66.1(12) . . . . ?
C9 P2 C7 C8 179.2(10) . . . . ?
O2 P2 C9 C10 -66.4(16) . . . . ?
C7 P2 C9 C10 58.4(16) . . . . ?
C11 P2 C9 C10 178.0(14) . . . . ?
O2 P2 C11 C12 -54.8(15) . . . . ?
C7 P2 C11 C12 -179.9(12) . . . . ?
C9 P2 C11 C12 58.7(14) . . . . ?
Zn1 O2B P2B C11B 179(2) . . . . ?
Zn1 O2B P2B C7B -49(3) . . . . ?
Zn1 O2B P2B C9B 64(3) . . . . ?
O2B P2B C7B C8B -55.0(19) . . . . ?
C11B P2B C7B C8B 75.7(18) . . . . ?
C9B P2B C7B C8B -176.0(16) . . . . ?
O2B P2B C9B C10B -40(2) . . . . ?
C11B P2B C9B C10B -161.4(18) . . . . ?
C7B P2B C9B C10B 80.2(19) . . . . ?
O2B P2B C11B C12B -7(2) . . . . ?
C7B P2B C11B C12B -138(2) . . . . ?
C9B P2B C11B C12B 115(2) . . . . ?
O2 Zn1 O3 P3 -83.4(15) . . . . ?
O1 Zn1 O3 P3 157.4(13) . . . . ?
O4 Zn1 O3 P3 37.5(15) . . . . ?
Zn1 O3 P3 C15 -61.4(15) . . . . ?
Zn1 O3 P3 C13 60.1(15) . . . . ?
Zn1 O3 P3 C17 -174.7(12) . . . . ?
O3 P3 C13 C14 -64.9(13) . . . . ?
C15 P3 C13 C14 55.7(13) . . . . ?
C17 P3 C13 C14 174.6(11) . . . . ?
O3 P3 C15 C16 179.3(13) . . . . ?
C13 P3 C15 C16 57.4(15) . . . . ?
C17 P3 C15 C16 -66.8(15) . . . . ?
O3 P3 C17 C18 -59.8(14) . . . . ?
C15 P3 C17 C18 -175.3(12) . . . . ?
C13 P3 C17 C18 63.1(13) . . . . ?
Zn1 O3B P3B C13B 60(3) . . . . ?
Zn1 O3B P3B C15B -67(3) . . . . ?
Zn1 O3B P3B C17B -173(2) . . . . ?
O3B P3B C13B C14B -67.9(14) . . . . ?
C15B P3B C13B C14B 57.1(14) . . . . ?
C17B P3B C13B C14B 166.7(12) . . . . ?
O3B P3B C15B C16B -44.0(18) . . . . ?
C13B P3B C15B C16B -170.9(14) . . . . ?
C17B P3B C15B C16B 70.5(17) . . . . ?
O3B P3B C17B C18B -58(2) . . . . ?
C13B P3B C17B C18B 69(2) . . . . ?
C15B P3B C17B C18B -172.4(19) . . . . ?
Zn1 O4 P4 C19 35.6(6) . . . . ?
Zn1 O4 P4 C23 -86.4(6) . . . . ?
Zn1 O4 P4 C21 154.6(6) . . . . ?
O4 P4 C19 C20 58.4(7) . . . . ?
C23 P4 C19 C20 -177.5(6) . . . . ?
C21 P4 C19 C20 -61.7(7) . . . . ?
O4 P4 C21 C22 58.7(9) . . . . ?
C19 P4 C21 C22 -179.2(8) . . . . ?
C23 P4 C21 C22 -62.9(9) . . . . ?
O4 P4 C23 C24 67.6(6) . . . . ?
C19 P4 C23 C24 -56.8(6) . . . . ?
C21 P4 C23 C24 -172.5(5) . . . . ?
Zn2B O5 P5 C27 96.8(5) . . . . ?
Zn2 O5 P5 C27 87.7(4) . . . . ?
Zn2B O5 P5 C25 -24.2(6) . . . . ?
Zn2 O5 P5 C25 -33.2(4) . . . . ?
Zn2B O5 P5 C29 -144.9(5) . . . . ?
Zn2 O5 P5 C29 -153.9(4) . . . . ?
O5 P5 C25 C26 -65.1(6) . . . . ?
C27 P5 C25 C26 172.7(5) . . . . ?
C29 P5 C25 C26 55.1(7) . . . . ?
O5 P5 C27 C28 -65.1(6) . . . . ?
C25 P5 C27 C28 59.1(6) . . . . ?
C29 P5 C27 C28 176.8(6) . . . . ?
O5 P5 C29 C30 -61.3(7) . . . . ?
C27 P5 C29 C30 58.2(7) . . . . ?
C25 P5 C29 C30 175.3(7) . . . . ?
Zn2 O6 P6 C33 24.1(7) . . . . ?
Zn2 O6 P6 C35 -96.8(6) . . . . ?
Zn2 O6 P6 C31 144.9(6) . . . . ?
O6 P6 C31 C32 -175.3(8) . . . . ?
C33 P6 C31 C32 -53.6(9) . . . . ?
C35 P6 C31 C32 64.6(9) . . . . ?
O6 P6 C33 C34 57.1(7) . . . . ?
C35 P6 C33 C34 179.5(6) . . . . ?
C31 P6 C33 C34 -62.6(7) . . . . ?
O6 P6 C35 C36 62.0(10) . . . . ?
C33 P6 C35 C36 -60.6(10) . . . . ?
C31 P6 C35 C36 -179.6(9) . . . . ?
Zn2B O6B P6B C31B 148.8(7) . . . . ?
Zn2B O6B P6B C35B -76.1(8) . . . . ?
Zn2B O6B P6B C33B 30.6(8) . . . . ?
O6B P6B C31B C32B 40.8(13) . . . . ?
C35B P6B C31B C32B -91.5(13) . . . . ?
C33B P6B C31B C32B 160.5(11) . . . . ?
O6B P6B C33B C34B 55.0(9) . . . . ?
C31B P6B C33B C34B -67.2(10) . . . . ?
C35B P6B C33B C34B 171.2(9) . . . . ?
O6B P6B C35B C36B -64.2(12) . . . . ?
C31B P6B C35B C36B 68.7(12) . . . . ?
C33B P6B C35B C36B -178.2(11) . . . . ?
P5 O5 Zn2B O8B 165.9(5) . . . . ?
P5 O5 Zn2B O6B -76.7(6) . . . . ?
P5 O5 Zn2B O7 38.8(6) . . . . ?
O8 Zn2 O7 P7 79.2(4) . . . . ?
O6 Zn2 O7 P7 -40.8(5) . . . . ?
O5 Zn2 O7 P7 -167.9(4) . . . . ?
Zn2 O7 P7 C37 28.0(5) . . . . ?
Zn2B O7 P7 C37 49.3(5) . . . . ?
Zn2 O7 P7 C39 148.4(4) . . . . ?
Zn2B O7 P7 C39 169.7(4) . . . . ?
Zn2 O7 P7 C41 -91.2(5) . . . . ?
Zn2B O7 P7 C41 -69.9(5) . . . . ?
O7 P7 C37 C38 59.7(9) . . . . ?
C39 P7 C37 C38 -62.2(9) . . . . ?
C41 P7 C37 C38 -178.5(8) . . . . ?
O7 P7 C39 C40 65.2(6) . . . . ?
C37 P7 C39 C40 -171.5(6) . . . . ?
C41 P7 C39 C40 -56.5(6) . . . . ?
O7 P7 C41 C42 69.2(7) . . . . ?
C37 P7 C41 C42 -53.6(7) . . . . ?
C39 P7 C41 C42 -169.4(5) . . . . ?
Zn2 O8 P8 C43 73.7(9) . . . . ?
Zn2 O8 P8 C47 -164.0(7) . . . . ?
Zn2 O8 P8 C45 -47.7(9) . . . . ?
O8 P8 C43 C44 -176.7(8) . . . . ?
C47 P8 C43 C44 61.6(10) . . . . ?
C45 P8 C43 C44 -53.0(10) . . . . ?
O8 P8 C45 C46 63.6(10) . . . . ?
C43 P8 C45 C46 -57.3(10) . . . . ?
C47 P8 C45 C46 -176.5(9) . . . . ?
O8 P8 C47 C48 -55.5(11) . . . . ?
C43 P8 C47 C48 65.1(11) . . . . ?
C45 P8 C47 C48 -177.2(10) . . . . ?
Zn2B O8B P8B C45B -39.7(11) . . . . ?
Zn2B O8B P8B C47B -157.6(8) . . . . ?
Zn2B O8B P8B C43B 80.5(10) . . . . ?
O8B P8B C43B C44B -172.6(14) . . . . ?
C45B P8B C43B C44B -50.5(16) . . . . ?
C47B P8B C43B C44B 66.7(16) . . . . ?
O8B P8B C45B C46B 62.5(10) . . . . ?
C47B P8B C45B C46B -176.9(9) . . . . ?
C43B P8B C45B C46B -56.0(11) . . . . ?
O8B P8B C47B C48B -64.3(10) . . . . ?
C45B P8B C47B C48B 173.7(9) . . . . ?
C43B P8B C47B C48B 54.4(12) . . . . ?
F16B P12B F14B F15B 90.2(9) . . . . ?
F13B P12B F14B F15B -90.6(8) . . . . ?
F17B P12B F14B F15B -176(3) . . . . ?
F18B P12B F14B F15B 178.7(10) . . . . ?
F16B P12B F15B F14B -90.3(9) . . . . ?
F13B P12B F15B F14B 88.8(8) . . . . ?
F17B P12B F15B F14B 177.5(15) . . . . ?
F18B P12B F15B F14B -1.7(12) . . . . ?
