# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rwcf121119
_database_code_depnum_ccdc_archive 'CCDC 1046464'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H79 O4 P3 Zn2'
_chemical_formula_sum            'C76 H79 O4 P3 Zn2'
_chemical_formula_weight         1280.04

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6142(6)
_cell_length_b                   19.6861(8)
_cell_length_c                   27.5279(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.169(2)
_cell_angle_gamma                90.00
_cell_volume                     6621.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.99

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51511
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         29.03
_reflns_number_total             17480
_reflns_number_gt                13079
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0311P)²+15.1728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17480
_refine_ls_number_parameters     778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0582(2) 0.97709(15) 0.88872(11) 0.0203(5) Uani 1 1 d . . .
C2 C 1.1071(2) 1.04067(15) 0.90688(12) 0.0231(6) Uani 1 1 d . . .
H2 H 1.0624 1.0797 0.9014 0.028 Uiso 1 1 calc R . .
C3 C 1.2193(2) 1.04699(16) 0.93260(12) 0.0254(6) Uani 1 1 d . . .
C4 C 1.2808(2) 0.98782(16) 0.93903(11) 0.0241(6) Uani 1 1 d . . .
H4 H 1.3583 0.9918 0.9565 0.029 Uiso 1 1 calc R . .
C5 C 1.2367(2) 0.92348(15) 0.92169(11) 0.0201(5) Uani 1 1 d . . .
C6 C 1.1200(2) 0.91699(14) 0.89665(11) 0.0197(5) Uani 1 1 d . . .
C7 C 1.2745(3) 1.11455(18) 0.95229(15) 0.0375(8) Uani 1 1 d . . .
H7A H 1.2189 1.1500 0.9439 0.056 Uiso 1 1 calc R . .
H7B H 1.3207 1.1250 0.9342 0.056 Uiso 1 1 calc R . .
H7C H 1.3199 1.1126 0.9915 0.056 Uiso 1 1 calc R . .
C8 C 1.3091(2) 0.86150(17) 0.92722(13) 0.0276(6) Uani 1 1 d . . .
C9 C 1.4313(3) 0.8802(2) 0.9540(2) 0.0532(11) Uani 1 1 d . . .
H9A H 1.4453 0.9147 0.9321 0.080 Uiso 1 1 calc R . .
H9B H 1.4750 0.8396 0.9566 0.080 Uiso 1 1 calc R . .
H9C H 1.4516 0.8982 0.9903 0.080 Uiso 1 1 calc R . .
C10 C 1.2820(3) 0.8318(2) 0.87125(15) 0.0432(9) Uani 1 1 d . . .
H10A H 1.2048 0.8185 0.8535 0.065 Uiso 1 1 calc R . .
H10B H 1.3280 0.7919 0.8753 0.065 Uiso 1 1 calc R . .
H10C H 1.2959 0.8661 0.8492 0.065 Uiso 1 1 calc R . .
C11 C 1.2925(3) 0.80663(19) 0.96240(16) 0.0405(9) Uani 1 1 d . . .
H11A H 1.3149 0.8244 0.9990 0.061 Uiso 1 1 calc R . .
H11B H 1.3368 0.7667 0.9640 0.061 Uiso 1 1 calc R . .
H11C H 1.2150 0.7937 0.9467 0.061 Uiso 1 1 calc R . .
C12 C 0.8556(2) 1.03127(16) 0.88080(12) 0.0242(6) Uani 1 1 d . . .
C13 C 0.8667(3) 1.0251(2) 0.93322(13) 0.0370(8) Uani 1 1 d . . .
H13 H 0.9011 0.9860 0.9541 0.044 Uiso 1 1 calc R . .
C14 C 0.8278(3) 1.0756(2) 0.95525(15) 0.0472(10) Uani 1 1 d . . .
H14 H 0.8352 1.0710 0.9911 0.057 Uiso 1 1 calc R . .
C15 C 0.7784(3) 1.1324(2) 0.92516(18) 0.0507(11) Uani 1 1 d . . .
H15 H 0.7533 1.1674 0.9406 0.061 Uiso 1 1 calc R . .
C16 C 0.7654(4) 1.1388(2) 0.87287(18) 0.0523(11) Uani 1 1 d . . .
H16 H 0.7301 1.1777 0.8520 0.063 Uiso 1 1 calc R . .
C17 C 0.8042(3) 1.08793(19) 0.85095(15) 0.0386(8) Uani 1 1 d . . .
H17 H 0.7952 1.0922 0.8148 0.046 Uiso 1 1 calc R . .
C18 C 0.8675(2) 0.98382(14) 0.78313(11) 0.0205(5) Uani 1 1 d . . .
C19 C 0.7726(3) 0.95264(19) 0.74586(13) 0.0345(8) Uani 1 1 d . . .
H19 H 0.7312 0.9247 0.7581 0.041 Uiso 1 1 calc R . .
C20 C 0.7383(3) 0.9622(2) 0.69085(14) 0.0458(10) Uani 1 1 d . . .
H20 H 0.6733 0.9408 0.6655 0.055 Uiso 1 1 calc R . .
C21 C 0.7979(3) 1.0026(2) 0.67281(14) 0.0411(9) Uani 1 1 d . . .
H21 H 0.7738 1.0092 0.6351 0.049 Uiso 1 1 calc R . .
C22 C 0.8926(3) 1.0335(2) 0.70947(14) 0.0403(8) Uani 1 1 d . . .
H22 H 0.9336 1.0614 0.6969 0.048 Uiso 1 1 calc R . .
C23 C 0.9281(3) 1.02399(17) 0.76464(13) 0.0318(7) Uani 1 1 d . . .
H23 H 0.9938 1.0449 0.7898 0.038 Uiso 1 1 calc R . .
C24 C 0.7403(2) 0.57063(15) 0.88888(12) 0.0222(6) Uani 1 1 d . . .
C25 C 0.6953(2) 0.50481(16) 0.87512(12) 0.0260(6) Uani 1 1 d . . .
H25 H 0.7154 0.4765 0.8530 0.031 Uiso 1 1 calc R . .
C26 C 0.6226(3) 0.48148(16) 0.89358(13) 0.0283(6) Uani 1 1 d . . .
C27 C 0.5951(3) 0.52500(16) 0.92614(13) 0.0277(6) Uani 1 1 d . . .
H27 H 0.5448 0.5087 0.9388 0.033 Uiso 1 1 calc R . .
C28 C 0.6361(3) 0.58979(15) 0.94095(12) 0.0256(6) Uani 1 1 d . . .
C29 C 0.7123(2) 0.61479(14) 0.92188(11) 0.0211(6) Uani 1 1 d . . .
C30 C 0.5761(3) 0.41030(18) 0.88080(17) 0.0427(9) Uani 1 1 d . . .
H30A H 0.4973 0.4127 0.8571 0.064 Uiso 1 1 calc R . .
H30B H 0.5885 0.3870 0.9145 0.064 Uiso 1 1 calc R . .
H30C H 0.6123 0.3851 0.8625 0.064 Uiso 1 1 calc R . .
C31 C 0.6040(3) 0.63490(17) 0.97715(15) 0.0363(8) Uani 1 1 d . . .
C32 C 0.5489(4) 0.6997(2) 0.9470(2) 0.0569(12) Uani 1 1 d . . .
H32A H 0.5993 0.7243 0.9366 0.085 Uiso 1 1 calc R . .
H32B H 0.5297 0.7284 0.9706 0.085 Uiso 1 1 calc R . .
H32C H 0.4824 0.6879 0.9145 0.085 Uiso 1 1 calc R . .
C33 C 0.7065(4) 0.6531(2) 1.02917(16) 0.0542(11) Uani 1 1 d . . .
H33A H 0.7594 0.6763 1.0198 0.081 Uiso 1 1 calc R . .
H33B H 0.7393 0.6115 1.0493 0.081 Uiso 1 1 calc R . .
H33C H 0.6859 0.6831 1.0516 0.081 Uiso 1 1 calc R . .
C34 C 0.5227(4) 0.5991(2) 0.9936(2) 0.0626(14) Uani 1 1 d . . .
H34A H 0.5022 0.6300 1.0155 0.094 Uiso 1 1 calc R . .
H34B H 0.5570 0.5584 1.0147 0.094 Uiso 1 1 calc R . .
H34C H 0.4571 0.5861 0.9610 0.094 Uiso 1 1 calc R . .
C35 C 0.7957(3) 0.56651(16) 0.79829(12) 0.0250(6) Uani 1 1 d . . .
C36 C 0.7202(3) 0.59660(17) 0.75091(13) 0.0339(7) Uani 1 1 d . . .
H36 H 0.6830 0.6367 0.7525 0.041 Uiso 1 1 calc R . .
C37 C 0.6988(4) 0.5679(2) 0.70085(14) 0.0471(10) Uani 1 1 d . . .
H37 H 0.6484 0.5892 0.6685 0.057 Uiso 1 1 calc R . .
C38 C 0.7498(4) 0.5094(2) 0.69814(16) 0.0518(11) Uani 1 1 d . . .
H38 H 0.7348 0.4902 0.6639 0.062 Uiso 1 1 calc R . .
C39 C 0.8230(4) 0.4783(2) 0.74495(17) 0.0544(11) Uani 1 1 d . . .
H39 H 0.8575 0.4372 0.7429 0.065 Uiso 1 1 calc R . .
C40 C 0.8466(3) 0.5067(2) 0.79510(15) 0.0429(9) Uani 1 1 d . . .
H40 H 0.8977 0.4852 0.8272 0.051 Uiso 1 1 calc R . .
C41 C 0.9684(3) 0.58215(17) 0.90461(12) 0.0277(7) Uani 1 1 d . . .
C42 C 0.9963(3) 0.5237(2) 0.93591(14) 0.0410(9) Uani 1 1 d . . .
H42 H 0.9410 0.4966 0.9385 0.049 Uiso 1 1 calc R . .
C43 C 1.1062(4) 0.5048(2) 0.96368(16) 0.0536(12) Uani 1 1 d . . .
H43 H 1.1254 0.4648 0.9852 0.064 Uiso 1 1 calc R . .
C44 C 1.1867(3) 0.5434(3) 0.96020(15) 0.0548(12) Uani 1 1 d . . .
H44 H 1.2610 0.5297 0.9789 0.066 Uiso 1 1 calc R . .
C45 C 1.1603(3) 0.6017(2) 0.92990(15) 0.0464(10) Uani 1 1 d . . .
H45 H 1.2162 0.6286 0.9278 0.056 Uiso 1 1 calc R . .
C46 C 1.0516(3) 0.62108(19) 0.90226(13) 0.0333(7) Uani 1 1 d . . .
H46 H 1.0336 0.6616 0.8814 0.040 Uiso 1 1 calc R . .
C47 C 0.6478(2) 0.77204(14) 0.75202(11) 0.0206(5) Uani 1 1 d . . .
C48 C 0.5637(2) 0.76033(15) 0.70020(12) 0.0243(6) Uani 1 1 d . . .
H48 H 0.4898 0.7596 0.6947 0.029 Uiso 1 1 calc R . .
C49 C 0.5878(3) 0.74979(16) 0.65686(11) 0.0269(6) Uani 1 1 d . . .
C50 C 0.6976(3) 0.75062(15) 0.66710(12) 0.0251(6) Uani 1 1 d . . .
H50 H 0.7139 0.7438 0.6373 0.030 Uiso 1 1 calc R . .
C51 C 0.7853(2) 0.76072(14) 0.71789(11) 0.0217(6) Uani 1 1 d . . .
C52 C 0.7590(2) 0.77315(14) 0.76176(11) 0.0193(5) Uani 1 1 d . . .
C53 C 0.4991(3) 0.7345(2) 0.60074(13) 0.0386(8) Uani 1 1 d . . .
H53A H 0.5028 0.6865 0.5923 0.058 Uiso 1 1 calc R . .
H53B H 0.5098 0.7629 0.5742 0.058 Uiso 1 1 calc R . .
H53C H 0.4273 0.7442 0.5994 0.058 Uiso 1 1 calc R . .
C54 C 0.9043(3) 0.75577(17) 0.72542(12) 0.0269(6) Uani 1 1 d . . .
C55 C 0.9092(3) 0.7276(2) 0.67465(16) 0.0480(10) Uani 1 1 d . . .
H55A H 0.9858 0.7228 0.6814 0.072 Uiso 1 1 calc R . .
H55B H 0.8716 0.7589 0.6443 0.072 Uiso 1 1 calc R . .
H55C H 0.8732 0.6831 0.6658 0.072 Uiso 1 1 calc R . .
C56 C 0.9583(3) 0.82608(19) 0.73738(16) 0.0407(8) Uani 1 1 d . . .
H56A H 0.9596 0.8439 0.7709 0.061 Uiso 1 1 calc R . .
H56B H 0.9164 0.8570 0.7074 0.061 Uiso 1 1 calc R . .
H56C H 1.0333 0.8223 0.7415 0.061 Uiso 1 1 calc R . .
C57 C 0.9713(3) 0.7076(2) 0.77198(16) 0.0434(9) Uani 1 1 d . . .
H57A H 0.9365 0.6628 0.7649 0.065 Uiso 1 1 calc R . .
H57B H 0.9748 0.7257 0.8059 0.065 Uiso 1 1 calc R . .
H57C H 1.0455 0.7035 0.7750 0.065 Uiso 1 1 calc R . .
C58 C 0.4928(3) 0.73580(17) 0.79422(12) 0.0279(7) Uani 1 1 d . . .
C59 C 0.4889(3) 0.6665(2) 0.80129(16) 0.0459(9) Uani 1 1 d . . .
H59 H 0.5540 0.6403 0.8126 0.055 Uiso 1 1 calc R . .
C60 C 0.3914(4) 0.6346(3) 0.79203(18) 0.0627(14) Uani 1 1 d . . .
H60 H 0.3897 0.5870 0.7972 0.075 Uiso 1 1 calc R . .
C61 C 0.2973(4) 0.6723(3) 0.77534(19) 0.0652(15) Uani 1 1 d . . .
H61 H 0.2305 0.6507 0.7693 0.078 Uiso 1 1 calc R . .
C62 C 0.2991(3) 0.7402(3) 0.7674(2) 0.0673(16) Uani 1 1 d . . .
H62 H 0.2333 0.7658 0.7553 0.081 Uiso 1 1 calc R . .
C63 C 0.3969(3) 0.7726(2) 0.77694(17) 0.0473(10) Uani 1 1 d . . .
H63 H 0.3977 0.8202 0.7715 0.057 Uiso 1 1 calc R . .
C64 C 0.6069(2) 0.86288(16) 0.82530(13) 0.0259(6) Uani 1 1 d . . .
C65 C 0.5590(3) 0.91012(18) 0.78377(16) 0.0387(8) Uani 1 1 d . . .
H65 H 0.5383 0.8972 0.7473 0.046 Uiso 1 1 calc R . .
C66 C 0.5415(4) 0.9764(2) 0.7959(2) 0.0540(11) Uani 1 1 d . . .
H66 H 0.5091 1.0088 0.7676 0.065 Uiso 1 1 calc R . .
C67 C 0.5712(4) 0.9953(2) 0.8488(2) 0.0526(11) Uani 1 1 d . . .
H67 H 0.5590 1.0406 0.8569 0.063 Uiso 1 1 calc R . .
C68 C 0.6179(3) 0.9491(2) 0.88960(18) 0.0451(9) Uani 1 1 d . . .
H68 H 0.6381 0.9624 0.9259 0.054 Uiso 1 1 calc R . .
C69 C 0.6362(3) 0.88281(18) 0.87836(14) 0.0328(7) Uani 1 1 d . . .
H69 H 0.6689 0.8510 0.9070 0.039 Uiso 1 1 calc R . .
C70 C 0.9209(3) 0.80839(17) 0.97446(12) 0.0302(7) Uani 1 1 d . . .
H70A H 0.8522 0.8116 0.9784 0.036 Uiso 1 1 calc R . .
H70B H 0.9569 0.8534 0.9834 0.036 Uiso 1 1 calc R . .
C71 C 0.9946(3) 0.75726(16) 1.01439(12) 0.0275(6) Uani 1 1 d . . .
C72 C 1.0743(3) 0.7237(2) 1.00622(14) 0.0420(9) Uani 1 1 d . . .
H72 H 1.0823 0.7316 0.9741 0.050 Uiso 1 1 calc R . .
C73 C 1.1433(4) 0.6781(2) 1.04469(17) 0.0609(13) Uani 1 1 d . . .
H73 H 1.1985 0.6552 1.0387 0.073 Uiso 1 1 calc R . .
C74 C 1.1325(4) 0.6657(2) 1.09105(18) 0.0657(14) Uani 1 1 d . . .
H74 H 1.1799 0.6344 1.1171 0.079 Uiso 1 1 calc R . .
C75 C 1.0533(4) 0.6987(3) 1.09952(18) 0.0678(15) Uani 1 1 d . . .
H75 H 1.0454 0.6902 1.1316 0.081 Uiso 1 1 calc R . .
C76 C 0.9842(4) 0.7446(2) 1.06157(15) 0.0484(10) Uani 1 1 d . . .
H76 H 0.9295 0.7675 1.0679 0.058 Uiso 1 1 calc R . .
O1 O 1.07272(16) 0.85704(10) 0.88155(9) 0.0256(4) Uani 1 1 d . . .
O2 O 0.75301(19) 0.67616(10) 0.93338(8) 0.0266(5) Uani 1 1 d . . .
O3 O 0.83501(16) 0.78086(10) 0.81275(8) 0.0229(4) Uani 1 1 d . . .
O4 O 0.89461(17) 0.79290(10) 0.91972(8) 0.0239(4) Uani 1 1 d . . .
P1 P 0.91188(6) 0.96571(4) 0.85467(3) 0.01937(14) Uani 1 1 d . . .
P2 P 0.82774(6) 0.60814(4) 0.86278(3) 0.02091(15) Uani 1 1 d . . .
P3 P 0.62572(6) 0.77461(4) 0.81186(3) 0.02050(15) Uani 1 1 d . . .
Zn1 Zn 0.92015(3) 0.846434(17) 0.867521(13) 0.02061(8) Uani 1 1 d . . .
Zn2 Zn 0.78944(3) 0.723019(17) 0.879630(13) 0.02082(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
C1 C2 1.402(4) . ?
C1 C6 1.412(4) . ?
C1 P1 1.802(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(4) . ?
C3 C7 1.506(4) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.432(4) . ?
C5 C8 1.533(4) . ?
C6 O1 1.320(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.533(5) . ?
C8 C11 1.533(5) . ?
C8 C9 1.538(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.379(5) . ?
C12 C13 1.389(4) . ?
C12 P1 1.804(3) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 C23 1.392(4) . ?
C18 P1 1.822(3) . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.412(4) . ?
C24 C29 1.425(4) . ?
C24 P2 1.798(3) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(4) . ?
C26 C30 1.514(5) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.440(4) . ?
C28 C31 1.535(4) . ?
C29 O2 1.309(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.526(5) . ?
C31 C33 1.537(6) . ?
C31 C34 1.539(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.388(4) . ?
C35 C40 1.389(5) . ?
C35 P2 1.825(3) . ?
C36 C37 1.396(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.387(5) . ?
C41 C46 1.393(5) . ?
C41 P2 1.819(3) . ?
C42 C43 1.398(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.399(4) . ?
C47 C52 1.417(4) . ?
C47 P3 1.801(3) . ?
C48 C49 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(4) . ?
C49 C53 1.513(4) . ?
C50 C51 1.396(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.424(4) . ?
C51 C54 1.543(4) . ?
C52 O3 1.335(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C57 1.531(5) . ?
C54 C55 1.532(4) . ?
C54 C56 1.533(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.381(5) . ?
C58 C59 1.383(5) . ?
C58 P3 1.822(3) . ?
C59 C60 1.387(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.356(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.390(4) . ?
C64 C65 1.393(5) . ?
C64 P3 1.818(3) . ?
C65 C66 1.394(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.365(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.390(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 O4 1.420(3) . ?
C70 C71 1.502(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.371(5) . ?
C71 C76 1.389(5) . ?
C72 C73 1.390(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.369(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.364(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1 Zn1 1.949(2) . ?
O2 Zn2 1.983(2) . ?
O3 Zn1 1.9344(19) . ?
O3 Zn2 2.465(2) . ?
O4 Zn1 1.9331(19) . ?
O4 Zn2 1.941(2) . ?
P1 Zn1 2.3699(8) . ?
P2 Zn2 2.4114(8) . ?
P3 Zn2 2.4109(8) . ?
Zn1 Zn2 3.1150(5) . ?

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
C2 C1 C6 122.4(3) . . ?
C2 C1 P1 122.6(2) . . ?
C6 C1 P1 115.0(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 117.2(3) . . ?
C2 C3 C7 122.0(3) . . ?
C4 C3 C7 120.9(3) . . ?
C5 C4 C3 124.7(3) . . ?
C5 C4 H4 117.6 . . ?
C3 C4 H4 117.6 . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 C8 121.9(3) . . ?
C6 C5 C8 120.3(3) . . ?
O1 C6 C1 121.7(2) . . ?
O1 C6 C5 121.0(3) . . ?
C1 C6 C5 117.3(3) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C11 109.2(3) . . ?
C10 C8 C5 110.1(3) . . ?
C11 C8 C5 110.8(3) . . ?
C10 C8 C9 107.6(3) . . ?
C11 C8 C9 107.2(3) . . ?
C5 C8 C9 111.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.9(3) . . ?
C17 C12 P1 122.3(2) . . ?
C13 C12 P1 118.8(3) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.0(3) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C23 119.3(3) . . ?
C19 C18 P1 118.0(2) . . ?
C23 C18 P1 122.6(2) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C24 C29 121.6(3) . . ?
C25 C24 P2 123.7(2) . . ?
C29 C24 P2 114.5(2) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.0(3) . . ?
C25 C26 C30 121.2(3) . . ?
C27 C26 C30 120.7(3) . . ?
C28 C27 C26 124.4(3) . . ?
C28 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 C31 122.1(3) . . ?
C29 C28 C31 119.7(3) . . ?
O2 C29 C24 120.9(3) . . ?
O2 C29 C28 121.6(3) . . ?
C24 C29 C28 117.5(3) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 110.0(3) . . ?
C32 C31 C33 109.8(3) . . ?
C28 C31 C33 109.8(3) . . ?
C32 C31 C34 107.3(3) . . ?
C28 C31 C34 111.9(3) . . ?
C33 C31 C34 107.9(3) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.1(3) . . ?
C36 C35 P2 118.8(2) . . ?
C40 C35 P2 122.0(3) . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.0(4) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C46 118.7(3) . . ?
C42 C41 P2 123.4(3) . . ?
C46 C41 P2 117.8(2) . . ?
C41 C42 C43 119.6(4) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 121.1(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C48 C47 C52 121.4(3) . . ?
C48 C47 P3 123.1(2) . . ?
C52 C47 P3 115.0(2) . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 117.6(3) . . ?
C48 C49 C53 121.6(3) . . ?
C50 C49 C53 120.7(3) . . ?
C49 C50 C51 124.9(3) . . ?
C49 C50 H50 117.5 . . ?
C51 C50 H50 117.5 . . ?
C50 C51 C52 116.7(3) . . ?
C50 C51 C54 120.7(3) . . ?
C52 C51 C54 122.6(2) . . ?
O3 C52 C47 118.0(2) . . ?
O3 C52 C51 122.9(3) . . ?
C47 C52 C51 119.0(2) . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C54 C55 106.9(3) . . ?
C57 C54 C56 109.1(3) . . ?
C55 C54 C56 108.3(3) . . ?
C57 C54 C51 110.8(3) . . ?
C55 C54 C51 111.4(3) . . ?
C56 C54 C51 110.3(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 118.6(3) . . ?
C63 C58 P3 123.2(3) . . ?
C59 C58 P3 118.1(3) . . ?
C58 C59 C60 120.9(4) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 119.6(5) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 120.3(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.3(4) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C69 C64 C65 119.2(3) . . ?
C69 C64 P3 118.8(3) . . ?
C65 C64 P3 121.9(3) . . ?
C64 C65 C66 119.8(4) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 120.2(4) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 120.5(4) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C64 120.2(4) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
O4 C70 C71 114.0(3) . . ?
O4 C70 H70A 108.7 . . ?
C71 C70 H70A 108.7 . . ?
O4 C70 H70B 108.7 . . ?
C71 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 C76 118.7(3) . . ?
C72 C71 C70 121.6(3) . . ?
C76 C71 C70 119.6(3) . . ?
C71 C72 C73 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.7(4) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 119.5(4) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.4(4) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?
C6 O1 Zn1 119.14(18) . . ?
C29 O2 Zn2 117.88(17) . . ?
C52 O3 Zn1 144.63(19) . . ?
C52 O3 Zn2 113.51(16) . . ?
Zn1 O3 Zn2 89.30(7) . . ?
C70 O4 Zn1 128.89(19) . . ?
C70 O4 Zn2 122.24(19) . . ?
Zn1 O4 Zn2 107.05(9) . . ?
C1 P1 C12 105.65(14) . . ?
C1 P1 C18 107.54(13) . . ?
C12 P1 C18 107.11(13) . . ?
C1 P1 Zn1 94.40(10) . . ?
C12 P1 Zn1 130.53(10) . . ?
C18 P1 Zn1 109.05(10) . . ?
C24 P2 C41 109.21(14) . . ?
C24 P2 C35 106.75(14) . . ?
C41 P2 C35 102.87(14) . . ?
C24 P2 Zn2 94.05(10) . . ?
C41 P2 Zn2 113.48(11) . . ?
C35 P2 Zn2 128.99(11) . . ?
C47 P3 C64 107.96(14) . . ?
C47 P3 C58 106.93(13) . . ?
C64 P3 C58 104.03(15) . . ?
C47 P3 Zn2 103.04(10) . . ?
C64 P3 Zn2 114.23(10) . . ?
C58 P3 Zn2 120.02(11) . . ?
O4 Zn1 O3 88.46(8) . . ?
O4 Zn1 O1 115.88(9) . . ?
O3 Zn1 O1 116.47(9) . . ?
O4 Zn1 P1 129.71(7) . . ?
O3 Zn1 P1 124.90(6) . . ?
O1 Zn1 P1 84.24(6) . . ?
O4 Zn1 Zn2 36.56(6) . . ?
O3 Zn1 Zn2 52.32(6) . . ?
O1 Zn1 Zn2 132.18(6) . . ?
P1 Zn1 Zn2 142.84(2) . . ?
O4 Zn2 O2 105.66(8) . . ?
O4 Zn2 P3 109.87(7) . . ?
O2 Zn2 P3 108.85(7) . . ?
O4 Zn2 P2 127.32(7) . . ?
O2 Zn2 P2 81.59(6) . . ?
P3 Zn2 P2 116.80(3) . . ?
O4 Zn2 O3 74.44(7) . . ?
O2 Zn2 O3 179.78(8) . . ?
P3 Zn2 O3 71.27(5) . . ?
P2 Zn2 O3 98.19(5) . . ?
O4 Zn2 Zn1 36.39(6) . . ?
O2 Zn2 Zn1 141.74(6) . . ?
P3 Zn2 Zn1 88.02(2) . . ?
P2 Zn2 Zn1 121.92(2) . . ?
O3 Zn2 Zn1 38.38(5) . . ?

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
C6 C1 C2 C3 1.3(4) . . . . ?
P1 C1 C2 C3 -179.8(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C7 179.6(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C7 C3 C4 C5 -179.4(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C3 C4 C5 C8 176.5(3) . . . . ?
C2 C1 C6 O1 176.8(3) . . . . ?
P1 C1 C6 O1 -2.1(4) . . . . ?
C2 C1 C6 C5 -3.4(4) . . . . ?
P1 C1 C6 C5 177.7(2) . . . . ?
C4 C5 C6 O1 -176.8(3) . . . . ?
C8 C5 C6 O1 5.1(4) . . . . ?
C4 C5 C6 C1 3.4(4) . . . . ?
C8 C5 C6 C1 -174.7(2) . . . . ?
C4 C5 C8 C10 -118.9(3) . . . . ?
C6 C5 C8 C10 59.1(4) . . . . ?
C4 C5 C8 C11 120.1(3) . . . . ?
C6 C5 C8 C11 -61.9(4) . . . . ?
C4 C5 C8 C9 0.6(4) . . . . ?
C6 C5 C8 C9 178.6(3) . . . . ?
C17 C12 C13 C14 -0.8(5) . . . . ?
P1 C12 C13 C14 177.8(3) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C17 -1.1(7) . . . . ?
C13 C12 C17 C16 1.0(6) . . . . ?
P1 C12 C17 C16 -177.5(3) . . . . ?
C15 C16 C17 C12 -0.1(6) . . . . ?
C23 C18 C19 C20 -0.7(5) . . . . ?
P1 C18 C19 C20 -176.9(3) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C18 -0.8(6) . . . . ?
C19 C18 C23 C22 1.1(5) . . . . ?
P1 C18 C23 C22 177.1(3) . . . . ?
C29 C24 C25 C26 -0.1(5) . . . . ?
P2 C24 C25 C26 -175.2(2) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C24 C25 C26 C30 -178.1(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C30 C26 C27 C28 178.1(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C26 C27 C28 C31 -179.4(3) . . . . ?
C25 C24 C29 O2 -178.6(3) . . . . ?
P2 C24 C29 O2 -3.1(4) . . . . ?
C25 C24 C29 C28 0.1(4) . . . . ?
P2 C24 C29 C28 175.6(2) . . . . ?
C27 C28 C29 O2 178.7(3) . . . . ?
C31 C28 C29 O2 -1.9(4) . . . . ?
C27 C28 C29 C24 -0.1(4) . . . . ?
C31 C28 C29 C24 179.3(3) . . . . ?
C27 C28 C31 C32 -119.5(4) . . . . ?
C29 C28 C31 C32 61.1(4) . . . . ?
C27 C28 C31 C33 119.6(4) . . . . ?
C29 C28 C31 C33 -59.8(4) . . . . ?
C27 C28 C31 C34 -0.2(5) . . . . ?
C29 C28 C31 C34 -179.6(3) . . . . ?
C40 C35 C36 C37 -2.0(5) . . . . ?
P2 C35 C36 C37 176.4(3) . . . . ?
C35 C36 C37 C38 1.6(6) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C37 C38 C39 C40 -1.0(7) . . . . ?
C36 C35 C40 C39 1.0(6) . . . . ?
P2 C35 C40 C39 -177.3(3) . . . . ?
C38 C39 C40 C35 0.5(7) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
P2 C41 C42 C43 175.2(3) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C42 C41 C46 C45 0.9(5) . . . . ?
P2 C41 C46 C45 -175.3(3) . . . . ?
C52 C47 C48 C49 -0.3(4) . . . . ?
P3 C47 C48 C49 -171.2(2) . . . . ?
C47 C48 C49 C50 0.7(5) . . . . ?
C47 C48 C49 C53 177.8(3) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C53 C49 C50 C51 -176.6(3) . . . . ?
C49 C50 C51 C52 -2.0(5) . . . . ?
C49 C50 C51 C54 175.8(3) . . . . ?
C48 C47 C52 O3 -176.3(3) . . . . ?
P3 C47 C52 O3 -4.7(3) . . . . ?
C48 C47 C52 C51 -1.2(4) . . . . ?
P3 C47 C52 C51 170.4(2) . . . . ?
C50 C51 C52 O3 177.2(3) . . . . ?
C54 C51 C52 O3 -0.6(4) . . . . ?
C50 C51 C52 C47 2.3(4) . . . . ?
C54 C51 C52 C47 -175.5(3) . . . . ?
C50 C51 C54 C57 -128.5(3) . . . . ?
C52 C51 C54 C57 49.2(4) . . . . ?
C50 C51 C54 C55 -9.7(4) . . . . ?
C52 C51 C54 C55 168.0(3) . . . . ?
C50 C51 C54 C56 110.6(3) . . . . ?
C52 C51 C54 C56 -71.7(4) . . . . ?
C63 C58 C59 C60 -0.9(6) . . . . ?
P3 C58 C59 C60 175.7(3) . . . . ?
C58 C59 C60 C61 0.4(6) . . . . ?
C59 C60 C61 C62 0.6(7) . . . . ?
C60 C61 C62 C63 -1.0(7) . . . . ?
C59 C58 C63 C62 0.5(6) . . . . ?
P3 C58 C63 C62 -175.9(3) . . . . ?
C61 C62 C63 C58 0.5(7) . . . . ?
C69 C64 C65 C66 0.2(5) . . . . ?
P3 C64 C65 C66 176.9(3) . . . . ?
C64 C65 C66 C67 -0.2(6) . . . . ?
C65 C66 C67 C68 0.1(7) . . . . ?
C66 C67 C68 C69 0.1(6) . . . . ?
C67 C68 C69 C64 -0.1(5) . . . . ?
C65 C64 C69 C68 -0.1(5) . . . . ?
P3 C64 C69 C68 -176.9(3) . . . . ?
O4 C70 C71 C72 34.1(5) . . . . ?
O4 C70 C71 C76 -147.5(3) . . . . ?
C76 C71 C72 C73 -0.3(6) . . . . ?
C70 C71 C72 C73 178.1(4) . . . . ?
C71 C72 C73 C74 0.4(7) . . . . ?
C72 C73 C74 C75 -0.2(8) . . . . ?
C73 C74 C75 C76 -0.1(9) . . . . ?
C74 C75 C76 C71 0.3(8) . . . . ?
C72 C71 C76 C75 -0.1(7) . . . . ?
C70 C71 C76 C75 -178.5(4) . . . . ?
C1 C6 O1 Zn1 -17.9(3) . . . . ?
C5 C6 O1 Zn1 162.4(2) . . . . ?
C24 C29 O2 Zn2 30.0(3) . . . . ?
C28 C29 O2 Zn2 -148.7(2) . . . . ?
C47 C52 O3 Zn1 -89.8(4) . . . . ?
C51 C52 O3 Zn1 95.3(4) . . . . ?
C47 C52 O3 Zn2 36.3(3) . . . . ?
C51 C52 O3 Zn2 -138.6(2) . . . . ?
C71 C70 O4 Zn1 -121.6(3) . . . . ?
C71 C70 O4 Zn2 75.8(3) . . . . ?
C2 C1 P1 C12 -29.3(3) . . . . ?
C6 C1 P1 C12 149.6(2) . . . . ?
C2 C1 P1 C18 84.8(3) . . . . ?
C6 C1 P1 C18 -96.3(2) . . . . ?
C2 C1 P1 Zn1 -163.6(2) . . . . ?
C6 C1 P1 Zn1 15.3(2) . . . . ?
C17 C12 P1 C1 105.6(3) . . . . ?
C13 C12 P1 C1 -72.9(3) . . . . ?
C17 C12 P1 C18 -8.8(3) . . . . ?
C13 C12 P1 C18 172.6(3) . . . . ?
C17 C12 P1 Zn1 -144.2(2) . . . . ?
C13 C12 P1 Zn1 37.2(3) . . . . ?
C19 C18 P1 C1 153.3(3) . . . . ?
C23 C18 P1 C1 -22.8(3) . . . . ?
C19 C18 P1 C12 -93.6(3) . . . . ?
C23 C18 P1 C12 90.4(3) . . . . ?
C19 C18 P1 Zn1 52.1(3) . . . . ?
C23 C18 P1 Zn1 -124.0(3) . . . . ?
C25 C24 P2 C41 -85.6(3) . . . . ?
C29 C24 P2 C41 99.0(2) . . . . ?
C25 C24 P2 C35 24.9(3) . . . . ?
C29 C24 P2 C35 -150.5(2) . . . . ?
C25 C24 P2 Zn2 157.8(2) . . . . ?
C29 C24 P2 Zn2 -17.6(2) . . . . ?
C42 C41 P2 C24 23.7(3) . . . . ?
C46 C41 P2 C24 -160.3(2) . . . . ?
C42 C41 P2 C35 -89.4(3) . . . . ?
C46 C41 P2 C35 86.5(3) . . . . ?
C42 C41 P2 Zn2 127.2(3) . . . . ?
C46 C41 P2 Zn2 -56.9(3) . . . . ?
C36 C35 P2 C24 94.4(3) . . . . ?
C40 C35 P2 C24 -87.3(3) . . . . ?
C36 C35 P2 C41 -150.7(3) . . . . ?
C40 C35 P2 C41 27.7(3) . . . . ?
C36 C35 P2 Zn2 -15.4(3) . . . . ?
C40 C35 P2 Zn2 163.0(2) . . . . ?
C48 C47 P3 C64 -95.1(3) . . . . ?
C52 C47 P3 C64 93.4(2) . . . . ?
C48 C47 P3 C58 16.3(3) . . . . ?
C52 C47 P3 C58 -155.2(2) . . . . ?
C48 C47 P3 Zn2 143.7(2) . . . . ?
C52 C47 P3 Zn2 -27.8(2) . . . . ?
C69 C64 P3 C47 -151.7(2) . . . . ?
C65 C64 P3 C47 31.5(3) . . . . ?
C69 C64 P3 C58 94.9(3) . . . . ?
C65 C64 P3 C58 -81.8(3) . . . . ?
C69 C64 P3 Zn2 -37.8(3) . . . . ?
C65 C64 P3 Zn2 145.5(3) . . . . ?
C63 C58 P3 C47 -93.8(3) . . . . ?
C59 C58 P3 C47 89.7(3) . . . . ?
C63 C58 P3 C64 20.3(3) . . . . ?
C59 C58 P3 C64 -156.2(3) . . . . ?
C63 C58 P3 Zn2 149.5(3) . . . . ?
C59 C58 P3 Zn2 -26.9(3) . . . . ?
C70 O4 Zn1 O3 -172.5(3) . . . . ?
Zn2 O4 Zn1 O3 -7.93(11) . . . . ?
C70 O4 Zn1 O1 68.6(3) . . . . ?
Zn2 O4 Zn1 O1 -126.78(10) . . . . ?
C70 O4 Zn1 P1 -36.3(3) . . . . ?
Zn2 O4 Zn1 P1 128.27(7) . . . . ?
C70 O4 Zn1 Zn2 -164.6(3) . . . . ?
C52 O3 Zn1 O4 138.2(3) . . . . ?
Zn2 O3 Zn1 O4 5.96(8) . . . . ?
C52 O3 Zn1 O1 -103.5(3) . . . . ?
Zn2 O3 Zn1 O1 124.28(8) . . . . ?
C52 O3 Zn1 P1 -1.3(3) . . . . ?
Zn2 O3 Zn1 P1 -133.55(5) . . . . ?
C52 O3 Zn1 Zn2 132.2(3) . . . . ?
C6 O1 Zn1 O4 -109.6(2) . . . . ?
C6 O1 Zn1 O3 148.42(19) . . . . ?
C6 O1 Zn1 P1 22.10(19) . . . . ?
C6 O1 Zn1 Zn2 -149.63(16) . . . . ?
C1 P1 Zn1 O4 101.43(12) . . . . ?
C12 P1 Zn1 O4 -13.52(16) . . . . ?
C18 P1 Zn1 O4 -148.31(12) . . . . ?
C1 P1 Zn1 O3 -136.10(12) . . . . ?
C12 P1 Zn1 O3 108.95(15) . . . . ?
C18 P1 Zn1 O3 -25.84(13) . . . . ?
C1 P1 Zn1 O1 -17.68(11) . . . . ?
C12 P1 Zn1 O1 -132.63(14) . . . . ?
C18 P1 Zn1 O1 92.58(12) . . . . ?
C1 P1 Zn1 Zn2 152.16(9) . . . . ?
C12 P1 Zn1 Zn2 37.22(14) . . . . ?
C18 P1 Zn1 Zn2 -97.58(10) . . . . ?
C70 O4 Zn2 O2 -7.9(2) . . . . ?
Zn1 O4 Zn2 O2 -173.75(10) . . . . ?
C70 O4 Zn2 P3 109.4(2) . . . . ?
Zn1 O4 Zn2 P3 -56.48(11) . . . . ?
C70 O4 Zn2 P2 -99.2(2) . . . . ?
Zn1 O4 Zn2 P2 94.94(10) . . . . ?
C70 O4 Zn2 O3 172.3(2) . . . . ?
Zn1 O4 Zn2 O3 6.45(9) . . . . ?
C70 O4 Zn2 Zn1 165.9(3) . . . . ?
C29 O2 Zn2 O4 -158.8(2) . . . . ?
C29 O2 Zn2 P3 83.3(2) . . . . ?
C29 O2 Zn2 P2 -32.3(2) . . . . ?
C29 O2 Zn2 Zn1 -164.75(16) . . . . ?
C47 P3 Zn2 O4 95.29(12) . . . . ?
C64 P3 Zn2 O4 -21.53(13) . . . . ?
C58 P3 Zn2 O4 -146.09(13) . . . . ?
C47 P3 Zn2 O2 -149.45(11) . . . . ?
C64 P3 Zn2 O2 93.73(13) . . . . ?
C58 P3 Zn2 O2 -30.83(13) . . . . ?
C47 P3 Zn2 P2 -59.49(10) . . . . ?
C64 P3 Zn2 P2 -176.31(11) . . . . ?
C58 P3 Zn2 P2 59.13(12) . . . . ?
C47 P3 Zn2 O3 30.36(11) . . . . ?
C64 P3 Zn2 O3 -86.47(12) . . . . ?
C58 P3 Zn2 O3 148.98(13) . . . . ?
C47 P3 Zn2 Zn1 65.63(10) . . . . ?
C64 P3 Zn2 Zn1 -51.20(11) . . . . ?
C58 P3 Zn2 Zn1 -175.75(12) . . . . ?
C24 P2 Zn2 O4 126.64(12) . . . . ?
C41 P2 Zn2 O4 13.65(14) . . . . ?
C35 P2 Zn2 O4 -117.96(15) . . . . ?
C24 P2 Zn2 O2 23.31(12) . . . . ?
C41 P2 Zn2 O2 -89.67(13) . . . . ?
C35 P2 Zn2 O2 138.72(15) . . . . ?
C24 P2 Zn2 P3 -83.62(10) . . . . ?
C41 P2 Zn2 P3 163.39(11) . . . . ?
C35 P2 Zn2 P3 31.78(14) . . . . ?
C24 P2 Zn2 O3 -156.72(11) . . . . ?
C41 P2 Zn2 O3 90.30(12) . . . . ?
C35 P2 Zn2 O3 -41.31(14) . . . . ?
C24 P2 Zn2 Zn1 170.77(10) . . . . ?
C41 P2 Zn2 Zn1 57.79(11) . . . . ?
C35 P2 Zn2 Zn1 -73.82(13) . . . . ?
C52 O3 Zn2 O4 -158.3(2) . . . . ?
Zn1 O3 Zn2 O4 -6.16(8) . . . . ?
C52 O3 Zn2 P3 -40.46(17) . . . . ?
Zn1 O3 Zn2 P3 111.68(7) . . . . ?
C52 O3 Zn2 P2 75.14(18) . . . . ?
Zn1 O3 Zn2 P2 -132.72(6) . . . . ?
C52 O3 Zn2 Zn1 -152.1(2) . . . . ?
O3 Zn1 Zn2 O4 169.97(14) . . . . ?
O1 Zn1 Zn2 O4 76.52(14) . . . . ?
P1 Zn1 Zn2 O4 -89.79(12) . . . . ?
O4 Zn1 Zn2 O2 9.74(15) . . . . ?
O3 Zn1 Zn2 O2 179.71(13) . . . . ?
O1 Zn1 Zn2 O2 86.26(14) . . . . ?
P1 Zn1 Zn2 O2 -80.05(11) . . . . ?
O4 Zn1 Zn2 P3 128.32(11) . . . . ?
O3 Zn1 Zn2 P3 -61.71(8) . . . . ?
O1 Zn1 Zn2 P3 -155.17(9) . . . . ?
P1 Zn1 Zn2 P3 38.53(4) . . . . ?
O4 Zn1 Zn2 P2 -111.03(11) . . . . ?
O3 Zn1 Zn2 P2 58.94(8) . . . . ?
O1 Zn1 Zn2 P2 -34.51(9) . . . . ?
P1 Zn1 Zn2 P2 159.19(4) . . . . ?
O4 Zn1 Zn2 O3 -169.97(14) . . . . ?
O1 Zn1 Zn2 O3 -93.45(12) . . . . ?
P1 Zn1 Zn2 O3 100.24(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        29.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.088
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rwcf121129
_database_code_depnum_ccdc_archive 'CCDC 1046465'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H25 O P'
_chemical_formula_sum            'C23 H25 O P'
_chemical_formula_weight         348.40

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.3231(8)
_cell_length_b                   13.0236(8)
_cell_length_c                   11.3086(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.911(2)
_cell_angle_gamma                90.00
_cell_volume                     1951.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3107
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      30.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8582
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         30.09
_reflns_number_total             5080
_reflns_number_gt                4248
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0337P)²+0.8655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_number_reflns         5080
_refine_ls_number_parameters     234
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.00186(14) 0.21461(13) 0.72088(15) 0.0201(4) Uani 1 1 d . . .
C2 C -0.01658(13) 0.30786(13) 0.65777(15) 0.0190(3) Uani 1 1 d . . .
C3 C 0.03784(14) 0.33175(13) 0.56104(16) 0.0203(4) Uani 1 1 d . . .
C4 C 0.10823(15) 0.25912(15) 0.53304(17) 0.0246(4) Uani 1 1 d . . .
H4 H 0.1477 0.2742 0.4699 0.030 Uiso 1 1 calc R . .
C5 C 0.12442(16) 0.16554(15) 0.59198(18) 0.0283(4) Uani 1 1 d . . .
C6 C 0.06807(15) 0.14416(14) 0.68517(17) 0.0253(4) Uani 1 1 d . . .
H6 H 0.0771 0.0804 0.7256 0.030 Uiso 1 1 calc R . .
C7 C 0.01770(16) 0.43037(14) 0.48729(17) 0.0260(4) Uani 1 1 d . . .
C8 C -0.08796(18) 0.42295(18) 0.4194(2) 0.0386(5) Uani 1 1 d . . .
H8A H -0.1016 0.4850 0.3714 0.058 Uiso 1 1 calc R . .
H8B H -0.1384 0.4164 0.4761 0.058 Uiso 1 1 calc R . .
H8C H -0.0912 0.3627 0.3672 0.058 Uiso 1 1 calc R . .
C9 C 0.0942(2) 0.44493(17) 0.39655(19) 0.0364(5) Uani 1 1 d . . .
H9A H 0.1626 0.4467 0.4379 0.055 Uiso 1 1 calc R . .
H9B H 0.0804 0.5097 0.3538 0.055 Uiso 1 1 calc R . .
H9C H 0.0887 0.3878 0.3399 0.055 Uiso 1 1 calc R . .
C10 C 0.02398(18) 0.52742(15) 0.56616(19) 0.0340(5) Uani 1 1 d . . .
H10A H 0.0922 0.5337 0.6070 0.051 Uiso 1 1 calc R . .
H10B H -0.0248 0.5220 0.6251 0.051 Uiso 1 1 calc R . .
H10C H 0.0084 0.5881 0.5164 0.051 Uiso 1 1 calc R . .
C11 C 0.2011(2) 0.08908(19) 0.5540(2) 0.0478(6) Uani 1 1 d . . .
H11A H 0.2136 0.0360 0.6151 0.072 Uiso 1 1 calc R . .
H11B H 0.2643 0.1248 0.5437 0.072 Uiso 1 1 calc R . .
H11C H 0.1748 0.0572 0.4786 0.072 Uiso 1 1 calc R . .
C12 C -0.11271(14) 0.05981(14) 0.83298(16) 0.0207(4) Uani 1 1 d . . .
C13 C -0.08494(16) -0.01441(15) 0.91870(19) 0.0273(4) Uani 1 1 d . . .
H13 H -0.0398 0.0028 0.9863 0.033 Uiso 1 1 calc R . .
C14 C -0.12298(17) -0.11368(15) 0.90590(19) 0.0324(5) Uani 1 1 d . . .
H14 H -0.1037 -0.1639 0.9648 0.039 Uiso 1 1 calc R . .
C15 C -0.18851(16) -0.13959(15) 0.8082(2) 0.0303(5) Uani 1 1 d . . .
H15 H -0.2144 -0.2075 0.7998 0.036 Uiso 1 1 calc R . .
C16 C -0.21648(16) -0.06653(17) 0.72259(19) 0.0304(4) Uani 1 1 d . . .
H16 H -0.2615 -0.0844 0.6551 0.037 Uiso 1 1 calc R . .
C17 C -0.17919(15) 0.03271(16) 0.73464(18) 0.0267(4) Uani 1 1 d . . .
H17 H -0.1991 0.0826 0.6755 0.032 Uiso 1 1 calc R . .
C18 C 0.02012(14) 0.19677(14) 0.97571(16) 0.0219(4) Uani 1 1 d . . .
C19 C 0.12219(15) 0.21251(15) 0.96916(18) 0.0268(4) Uani 1 1 d . . .
H19 H 0.1470 0.2191 0.8937 0.032 Uiso 1 1 calc R . .
C20 C 0.18861(16) 0.21868(17) 1.07214(19) 0.0328(5) Uani 1 1 d . . .
H20 H 0.2583 0.2303 1.0664 0.039 Uiso 1 1 calc R . .
C21 C 0.15425(17) 0.20817(17) 1.18260(19) 0.0342(5) Uani 1 1 d . . .
H21 H 0.2001 0.2114 1.2526 0.041 Uiso 1 1 calc R . .
C22 C 0.05205(17) 0.19287(18) 1.19015(19) 0.0367(5) Uani 1 1 d . . .
H22 H 0.0278 0.1849 1.2657 0.044 Uiso 1 1 calc R . .
C23 C -0.01457(16) 0.18914(17) 1.08805(18) 0.0300(5) Uani 1 1 d . . .
H23 H -0.0847 0.1813 1.0942 0.036 Uiso 1 1 calc R . .
O1 O -0.08721(11) 0.37704(10) 0.68813(13) 0.0268(3) Uani 1 1 d . . .
P1 P -0.07496(4) 0.19489(3) 0.84710(4) 0.02105(10) Uani 1 1 d . . .
H1 H -0.1107(18) 0.3533(19) 0.740(2) 0.031(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
C1 C6 1.397(3) . ?
C1 C2 1.412(2) . ?
C1 P1 1.8270(18) . ?
C2 O1 1.372(2) . ?
C2 C3 1.408(3) . ?
C3 C4 1.391(3) . ?
C3 C7 1.540(2) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 C11 1.520(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.531(3) . ?
C7 C8 1.536(3) . ?
C7 C10 1.544(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.392(3) . ?
C12 C17 1.394(3) . ?
C12 P1 1.8321(19) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 C23 1.399(2) . ?
C18 P1 1.8278(19) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
O1 H1 0.76(3) . ?

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
C6 C1 C2 118.75(17) . . ?
C6 C1 P1 123.96(14) . . ?
C2 C1 P1 117.28(13) . . ?
O1 C2 C3 118.08(15) . . ?
O1 C2 C1 120.10(16) . . ?
C3 C2 C1 121.80(16) . . ?
C4 C3 C2 116.08(16) . . ?
C4 C3 C7 121.86(17) . . ?
C2 C3 C7 122.02(16) . . ?
C3 C4 C5 124.05(18) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 118.05(18) . . ?
C6 C5 C11 121.11(19) . . ?
C4 C5 C11 120.84(19) . . ?
C5 C6 C1 121.23(17) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C9 C7 C8 108.18(17) . . ?
C9 C7 C3 112.05(17) . . ?
C8 C7 C3 108.55(16) . . ?
C9 C7 C10 106.59(17) . . ?
C8 C7 C10 109.43(18) . . ?
C3 C7 C10 111.95(15) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.77(18) . . ?
C13 C12 P1 123.73(15) . . ?
C17 C12 P1 117.31(14) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.36(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.76(18) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.35(19) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.42(19) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.49(17) . . ?
C19 C18 P1 124.29(14) . . ?
C23 C18 P1 117.05(15) . . ?
C18 C19 C20 120.50(18) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.79(19) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C2 O1 H1 105.8(19) . . ?
C1 P1 C18 103.79(9) . . ?
C1 P1 C12 103.33(8) . . ?
C18 P1 C12 104.11(8) . . ?

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
C6 C1 C2 O1 177.76(17) . . . . ?
P1 C1 C2 O1 -3.3(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
P1 C1 C2 C3 178.37(13) . . . . ?
O1 C2 C3 C4 -179.64(17) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
O1 C2 C3 C7 -2.0(3) . . . . ?
C1 C2 C3 C7 176.32(17) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C7 C3 C4 C5 -175.52(19) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C11 178.5(2) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C11 C5 C6 C1 179.5(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
P1 C1 C6 C5 -177.08(15) . . . . ?
C4 C3 C7 C9 -9.0(3) . . . . ?
C2 C3 C7 C9 173.49(17) . . . . ?
C4 C3 C7 C8 110.4(2) . . . . ?
C2 C3 C7 C8 -67.1(2) . . . . ?
C4 C3 C7 C10 -128.7(2) . . . . ?
C2 C3 C7 C10 53.8(2) . . . . ?
C17 C12 C13 C14 0.1(3) . . . . ?
P1 C12 C13 C14 174.98(16) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
P1 C12 C17 C16 -175.47(16) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
P1 C18 C19 C20 176.25(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C18 2.4(3) . . . . ?
C19 C18 C23 C22 -2.7(3) . . . . ?
P1 C18 C23 C22 -178.16(17) . . . . ?
C6 C1 P1 C18 66.40(17) . . . . ?
C2 C1 P1 C18 -112.49(15) . . . . ?
C6 C1 P1 C12 -42.03(18) . . . . ?
C2 C1 P1 C12 139.09(14) . . . . ?
C19 C18 P1 C1 1.27(18) . . . . ?
C23 C18 P1 C1 176.45(15) . . . . ?
C19 C18 P1 C12 109.12(17) . . . . ?
C23 C18 P1 C12 -75.70(17) . . . . ?
C13 C12 P1 C1 118.72(17) . . . . ?
C17 C12 P1 C1 -66.30(16) . . . . ?
C13 C12 P1 C18 10.54(19) . . . . ?
C17 C12 P1 C18 -174.49(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.044
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rwvr111012
_database_code_depnum_ccdc_archive 'CCDC 1046466'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H46 O2 P2 Zn2'
_chemical_formula_sum            'C44 H46 O2 P2 Zn2'
_chemical_formula_weight         799.49

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.528(9)
_cell_length_b                   9.803(9)
_cell_length_c                   11.432(11)
_cell_angle_alpha                73.14(2)
_cell_angle_beta                 89.54(2)
_cell_angle_gamma                74.29(2)
_cell_volume                     980.8(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1878
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      24.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11885
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_sigmaI/netI    0.2013
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.01
_reflns_number_total             4650
_reflns_number_gt                2190
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1032P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4650
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2212
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3119(8) 0.7352(7) 0.3817(5) 0.0311(17) Uani 1 1 d . . .
C2 C 0.1591(8) 0.7793(8) 0.3652(6) 0.0355(17) Uani 1 1 d . . .
C3 C 0.0889(9) 0.9014(8) 0.2654(6) 0.0395(18) Uani 1 1 d . . .
H3 H -0.0147 0.9297 0.2531 0.047 Uiso 1 1 calc R . .
C4 C 0.1673(9) 0.9814(8) 0.1846(6) 0.0373(18) Uani 1 1 d . . .
C5 C 0.3177(8) 0.9368(7) 0.2020(6) 0.0344(17) Uani 1 1 d . . .
H5 H 0.3728 0.9904 0.1467 0.041 Uiso 1 1 calc R . .
C6 C 0.3912(7) 0.8133(7) 0.3002(5) 0.0271(15) Uani 1 1 d . . .
C7 C 0.0723(9) 0.6961(9) 0.4547(7) 0.050(2) Uani 1 1 d . . .
H7A H 0.0955 0.5935 0.4519 0.074 Uiso 1 1 calc R . .
H7B H -0.0324 0.7443 0.4330 0.074 Uiso 1 1 calc R . .
H7C H 0.0972 0.6964 0.5377 0.074 Uiso 1 1 calc R . .
C8 C 0.0891(9) 1.1176(8) 0.0786(7) 0.046(2) Uani 1 1 d . . .
H8A H 0.1600 1.1690 0.0394 0.068 Uiso 1 1 calc R . .
H8B H 0.0135 1.1849 0.1101 0.068 Uiso 1 1 calc R . .
H8C H 0.0436 1.0859 0.0183 0.068 Uiso 1 1 calc R . .
C9 C 0.6441(7) 0.9219(7) 0.2946(6) 0.0291(15) Uani 1 1 d . . .
C10 C 0.6630(9) 0.9764(9) 0.3915(7) 0.0430(19) Uani 1 1 d . . .
H10 H 0.6511 0.9228 0.4730 0.052 Uiso 1 1 calc R . .
C11 C 0.6985(10) 1.1068(10) 0.3692(8) 0.053(2) Uani 1 1 d . . .
H11 H 0.7117 1.1426 0.4359 0.064 Uiso 1 1 calc R . .
C12 C 0.7160(9) 1.1880(9) 0.2521(8) 0.049(2) Uani 1 1 d . . .
H12 H 0.7398 1.2793 0.2378 0.059 Uiso 1 1 calc R . .
C13 C 0.6981(9) 1.1336(9) 0.1558(8) 0.053(2) Uani 1 1 d . . .
H13 H 0.7099 1.1884 0.0747 0.064 Uiso 1 1 calc R . .
C14 C 0.6633(8) 1.0006(9) 0.1758(6) 0.0410(19) Uani 1 1 d . . .
H14 H 0.6527 0.9636 0.1092 0.049 Uiso 1 1 calc R . .
C15 C 0.6625(8) 0.6623(7) 0.2163(6) 0.0306(16) Uani 1 1 d . . .
C16 C 0.8112(8) 0.5913(8) 0.2291(6) 0.0403(19) Uani 1 1 d . . .
H16 H 0.8706 0.5926 0.2949 0.048 Uiso 1 1 calc R . .
C17 C 0.8732(9) 0.5185(9) 0.1458(7) 0.050(2) Uani 1 1 d . . .
H17 H 0.9746 0.4674 0.1562 0.060 Uiso 1 1 calc R . .
C18 C 0.7891(10) 0.5198(9) 0.0483(6) 0.045(2) Uani 1 1 d . . .
H18 H 0.8329 0.4723 -0.0097 0.055 Uiso 1 1 calc R . .
C19 C 0.6439(10) 0.5888(9) 0.0348(7) 0.050(2) Uani 1 1 d . . .
H19 H 0.5861 0.5888 -0.0326 0.060 Uiso 1 1 calc R . .
C20 C 0.5785(8) 0.6600(8) 0.1193(6) 0.0357(17) Uani 1 1 d . . .
H20 H 0.4762 0.7068 0.1100 0.043 Uiso 1 1 calc R . .
C21 C 0.3323(9) 0.4131(8) 0.2969(6) 0.045(2) Uani 1 1 d . . .
H21A H 0.2507 0.5049 0.2660 0.053 Uiso 1 1 calc R . .
H21B H 0.4102 0.4210 0.2395 0.053 Uiso 1 1 calc R . .
C22 C 0.2776(10) 0.2837(9) 0.2901(7) 0.056(2) Uani 1 1 d . . .
H22A H 0.3575 0.1916 0.3172 0.084 Uiso 1 1 calc R . .
H22B H 0.2429 0.2998 0.2054 0.084 Uiso 1 1 calc R . .
H22C H 0.1971 0.2763 0.3432 0.084 Uiso 1 1 calc R . .
O1 O 0.3778(5) 0.6173(5) 0.4792(4) 0.0313(11) Uani 1 1 d . . .
P1 P 0.5863(2) 0.7517(2) 0.33125(14) 0.0306(5) Uani 1 1 d . . .
Zn1 Zn 0.41028(10) 0.40952(9) 0.45856(7) 0.0343(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
C1 O1 1.358(7) . ?
C1 C6 1.383(9) . ?
C1 C2 1.400(10) . ?
C2 C3 1.403(9) . ?
C2 C7 1.504(10) . ?
C3 C4 1.383(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(10) . ?
C4 C8 1.531(9) . ?
C5 C6 1.408(8) . ?
C5 H5 0.9500 . ?
C6 P1 1.795(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.393(9) . ?
C9 C10 1.394(9) . ?
C9 P1 1.830(7) . ?
C10 C11 1.362(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.382(9) . ?
C15 C16 1.387(10) . ?
C15 P1 1.825(7) . ?
C16 C17 1.386(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.353(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.517(11) . ?
C21 Zn1 1.985(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 Zn1 2.058(5) . ?
O1 Zn1 2.069(5) 2_666 ?
P1 Zn1 2.458(3) 2_666 ?
Zn1 Zn1 3.100(3) 2_666 ?

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
O1 C1 C6 121.9(6) . . ?
O1 C1 C2 118.5(6) . . ?
C6 C1 C2 119.6(6) . . ?
C1 C2 C3 119.3(7) . . ?
C1 C2 C7 119.8(6) . . ?
C3 C2 C7 120.9(7) . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C8 120.5(7) . . ?
C3 C4 C8 120.9(7) . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 P1 116.4(5) . . ?
C5 C6 P1 123.8(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.6(7) . . ?
C14 C9 P1 123.2(5) . . ?
C10 C9 P1 117.2(5) . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.7(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 118.5(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.2(7) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
C20 C15 C16 119.0(6) . . ?
C20 C15 P1 123.0(5) . . ?
C16 C15 P1 118.0(5) . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.4(7) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.0(7) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 Zn1 118.2(5) . . ?
C22 C21 H21A 107.8 . . ?
Zn1 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
Zn1 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
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 . . ?
C1 O1 Zn1 117.0(4) . . ?
C1 O1 Zn1 119.6(4) . 2_666 ?
Zn1 O1 Zn1 97.40(19) . 2_666 ?
C6 P1 C15 107.3(3) . . ?
C6 P1 C9 105.1(3) . . ?
C15 P1 C9 104.8(3) . . ?
C6 P1 Zn1 96.8(2) . 2_666 ?
C15 P1 Zn1 117.4(2) . 2_666 ?
C9 P1 Zn1 123.4(2) . 2_666 ?
C21 Zn1 O1 113.6(3) . . ?
C21 Zn1 O1 130.0(3) . 2_666 ?
O1 Zn1 O1 82.60(19) . 2_666 ?
C21 Zn1 P1 133.3(2) . 2_666 ?
O1 Zn1 P1 103.81(14) . 2_666 ?
O1 Zn1 P1 80.31(13) 2_666 2_666 ?
C21 Zn1 Zn1 134.0(2) . 2_666 ?
O1 Zn1 Zn1 41.44(14) . 2_666 ?
O1 Zn1 Zn1 41.17(13) 2_666 2_666 ?
P1 Zn1 Zn1 92.64(8) 2_666 2_666 ?

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
O1 C1 C2 C3 179.7(6) . . . . ?
C6 C1 C2 C3 0.5(10) . . . . ?
O1 C1 C2 C7 0.1(10) . . . . ?
C6 C1 C2 C7 -179.0(7) . . . . ?
C1 C2 C3 C4 -1.5(11) . . . . ?
C7 C2 C3 C4 178.0(7) . . . . ?
C2 C3 C4 C5 1.5(11) . . . . ?
C2 C3 C4 C8 -177.9(7) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C8 C4 C5 C6 179.0(7) . . . . ?
O1 C1 C6 C5 -178.7(6) . . . . ?
C2 C1 C6 C5 0.5(10) . . . . ?
O1 C1 C6 P1 -0.7(8) . . . . ?
C2 C1 C6 P1 178.4(5) . . . . ?
C4 C5 C6 C1 -0.5(10) . . . . ?
C4 C5 C6 P1 -178.2(5) . . . . ?
C14 C9 C10 C11 0.7(11) . . . . ?
P1 C9 C10 C11 -176.6(6) . . . . ?
C9 C10 C11 C12 0.3(13) . . . . ?
C10 C11 C12 C13 -0.7(13) . . . . ?
C11 C12 C13 C14 0.1(13) . . . . ?
C12 C13 C14 C9 0.9(12) . . . . ?
C10 C9 C14 C13 -1.3(11) . . . . ?
P1 C9 C14 C13 175.8(6) . . . . ?
C20 C15 C16 C17 -0.5(11) . . . . ?
P1 C15 C16 C17 178.3(6) . . . . ?
C15 C16 C17 C18 1.9(12) . . . . ?
C16 C17 C18 C19 -1.9(13) . . . . ?
C17 C18 C19 C20 0.4(12) . . . . ?
C16 C15 C20 C19 -1.0(11) . . . . ?
P1 C15 C20 C19 -179.7(6) . . . . ?
C18 C19 C20 C15 1.0(12) . . . . ?
C6 C1 O1 Zn1 -97.5(7) . . . . ?
C2 C1 O1 Zn1 83.4(6) . . . . ?
C6 C1 O1 Zn1 19.5(8) . . . 2_666 ?
C2 C1 O1 Zn1 -159.6(5) . . . 2_666 ?
C1 C6 P1 C15 108.1(5) . . . . ?
C5 C6 P1 C15 -74.1(6) . . . . ?
C1 C6 P1 C9 -140.7(5) . . . . ?
C5 C6 P1 C9 37.1(6) . . . . ?
C1 C6 P1 Zn1 -13.3(5) . . . 2_666 ?
C5 C6 P1 Zn1 164.5(5) . . . 2_666 ?
C20 C15 P1 C6 5.5(7) . . . . ?
C16 C15 P1 C6 -173.3(5) . . . . ?
C20 C15 P1 C9 -106.0(6) . . . . ?
C16 C15 P1 C9 75.3(6) . . . . ?
C20 C15 P1 Zn1 112.9(6) . . . 2_666 ?
C16 C15 P1 Zn1 -65.8(6) . . . 2_666 ?
C14 C9 P1 C6 -81.2(6) . . . . ?
C10 C9 P1 C6 96.0(6) . . . . ?
C14 C9 P1 C15 31.8(7) . . . . ?
C10 C9 P1 C15 -151.0(6) . . . . ?
C14 C9 P1 Zn1 169.9(5) . . . 2_666 ?
C10 C9 P1 Zn1 -13.0(7) . . . 2_666 ?
C22 C21 Zn1 O1 -149.1(6) . . . . ?
C22 C21 Zn1 O1 110.4(7) . . . 2_666 ?
C22 C21 Zn1 P1 -8.9(8) . . . 2_666 ?
C22 C21 Zn1 Zn1 166.6(5) . . . 2_666 ?
C1 O1 Zn1 C21 -2.0(6) . . . . ?
Zn1 O1 Zn1 C21 -130.6(3) 2_666 . . . ?
C1 O1 Zn1 O1 128.6(5) . . . 2_666 ?
Zn1 O1 Zn1 O1 0.0 2_666 . . 2_666 ?
C1 O1 Zn1 P1 -153.3(4) . . . 2_666 ?
Zn1 O1 Zn1 P1 78.07(16) 2_666 . . 2_666 ?
C1 O1 Zn1 Zn1 128.6(5) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.138
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sdcf140704
_database_code_depnum_ccdc_archive 'CCDC 1046467'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H72 O4 P4 Zn2'
_chemical_formula_sum            'C80 H72 O4 P4 Zn2'
_chemical_formula_weight         1351.99

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2606(9)
_cell_length_b                   13.4731(9)
_cell_length_c                   25.2245(18)
_cell_angle_alpha                100.950(2)
_cell_angle_beta                 91.257(2)
_cell_angle_gamma                114.8770(10)
_cell_volume                     3687.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9175
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67283
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17771
_reflns_number_gt                11493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17771
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5445(2) 0.2983(2) 0.11231(10) 0.0339(6) Uani 1 1 d . . . . .
C2 C 0.4666(3) 0.1852(2) 0.08764(11) 0.0437(7) Uani 1 1 d . . . . .
C3 C 0.4746(3) 0.1422(2) 0.03408(12) 0.0507(8) Uani 1 1 d . . . . .
H3 H 0.4215 0.0663 0.0183 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5562(3) 0.2047(2) 0.00240(11) 0.0483(7) Uani 1 1 d . . . . .
C5 C 0.6351(3) 0.3132(2) 0.02691(11) 0.0440(7) Uani 1 1 d . . . . .
H5 H 0.6943 0.3570 0.0068 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6303(2) 0.3612(2) 0.08110(10) 0.0346(6) Uani 1 1 d . . . . .
C7 C 0.3807(3) 0.1138(3) 0.12148(13) 0.0676(10) Uani 1 1 d . . . . .
H7A H 0.3366 0.0370 0.1000 0.101 Uiso 1 1 calc R U . . .
H7B H 0.3231 0.1445 0.1327 0.101 Uiso 1 1 calc R U . . .
H7C H 0.4264 0.1134 0.1537 0.101 Uiso 1 1 calc R U . . .
C8 C 0.5584(3) 0.1549(3) -0.05653(12) 0.0695(10) Uani 1 1 d . . . . .
H8A H 0.5065 0.1716 -0.0799 0.104 Uiso 1 1 calc R U . . .
H8B H 0.5286 0.0734 -0.0618 0.104 Uiso 1 1 calc R U . . .
H8C H 0.6415 0.1873 -0.0659 0.104 Uiso 1 1 calc R U . . .
C9 C 0.8846(2) 0.5040(2) 0.09671(10) 0.0407(6) Uani 1 1 d . . . . .
C10 C 0.9070(3) 0.4108(3) 0.09273(12) 0.0556(8) Uani 1 1 d . . . . .
H10 H 0.8481 0.3448 0.1015 0.067 Uiso 1 1 calc R U . . .
C11 C 1.0151(3) 0.4126(4) 0.07605(13) 0.0691(10) Uani 1 1 d . . . . .
H11 H 1.0296 0.3480 0.0734 0.083 Uiso 1 1 calc R U . . .
C12 C 1.1004(3) 0.5073(4) 0.06353(13) 0.0719(11) Uani 1 1 d . . . . .
H12 H 1.1734 0.5078 0.0514 0.086 Uiso 1 1 calc R U . . .
C13 C 1.0813(3) 0.6009(4) 0.06838(14) 0.0695(10) Uani 1 1 d . . . . .
H13 H 1.1422 0.6672 0.0608 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9732(3) 0.6001(3) 0.08440(12) 0.0559(8) Uani 1 1 d . . . . .
H14 H 0.9597 0.6652 0.0869 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7230(2) 0.6055(2) 0.08799(10) 0.0357(6) Uani 1 1 d . . . . .
C16 C 0.6691(3) 0.5867(3) 0.03589(12) 0.0483(7) Uani 1 1 d . . . . .
H16 H 0.6382 0.5141 0.0128 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6604(3) 0.6740(3) 0.01770(13) 0.0616(9) Uani 1 1 d . . . . .
H17 H 0.6227 0.6610 -0.0179 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7060(3) 0.7796(3) 0.05083(15) 0.0687(10) Uani 1 1 d . . . . .
H18 H 0.7013 0.8395 0.0378 0.082 Uiso 1 1 calc R U . . .
C19 C 0.7586(3) 0.7989(3) 0.10314(15) 0.0620(9) Uani 1 1 d . . . . .
H19 H 0.7893 0.8716 0.1261 0.074 Uiso 1 1 calc R U . . .
C20 C 0.7661(2) 0.7112(2) 0.12187(12) 0.0453(7) Uani 1 1 d . . . . .
H20 H 0.8009 0.7237 0.1579 0.054 Uiso 1 1 calc R U . . .
C21 C 0.46522(19) 0.55655(18) 0.23109(9) 0.0251(5) Uani 1 1 d . . . . .
C22 C 0.3952(2) 0.5555(2) 0.18603(10) 0.0357(6) Uani 1 1 d . . . . .
C23 C 0.2753(2) 0.5340(2) 0.19041(11) 0.0422(7) Uani 1 1 d . . . . .
H23 H 0.2285 0.5336 0.1598 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2194(2) 0.5130(2) 0.23726(10) 0.0355(6) Uani 1 1 d . . . . .
C25 C 0.2891(2) 0.51265(19) 0.28110(10) 0.0307(5) Uani 1 1 d . . . . .
H25 H 0.2536 0.4976 0.3135 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4108(2) 0.53401(18) 0.27869(9) 0.0252(5) Uani 1 1 d . . . . .
C27 C 0.4507(3) 0.5793(3) 0.13450(11) 0.0600(9) Uani 1 1 d . . . . .
H27A H 0.3905 0.5783 0.1080 0.090 Uiso 1 1 calc R U . . .
H27B H 0.4776 0.5218 0.1195 0.090 Uiso 1 1 calc R U . . .
H27C H 0.5202 0.6532 0.1425 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0884(2) 0.4910(3) 0.23946(12) 0.0553(8) Uani 1 1 d . . . . .
H28A H 0.0628 0.4707 0.2739 0.083 Uiso 1 1 calc R U . . .
H28B H 0.0382 0.4293 0.2092 0.083 Uiso 1 1 calc R U . . .
H28C H 0.0792 0.5587 0.2367 0.083 Uiso 1 1 calc R U . . .
C29 C 0.4343(2) 0.57532(19) 0.39364(9) 0.0268(5) Uani 1 1 d . . . . .
C30 C 0.4660(2) 0.6879(2) 0.41474(11) 0.0386(6) Uani 1 1 d . . . . .
H30 H 0.5256 0.7432 0.3994 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4121(3) 0.7205(3) 0.45770(13) 0.0546(8) Uani 1 1 d . . . . .
H31 H 0.4352 0.7980 0.4718 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3249(3) 0.6414(3) 0.48026(12) 0.0547(8) Uani 1 1 d . . . . .
H32 H 0.2877 0.6641 0.5098 0.066 Uiso 1 1 calc R U . . .
C33 C 0.2924(3) 0.5297(3) 0.45981(12) 0.0537(8) Uani 1 1 d . . . . .
H33 H 0.2325 0.4749 0.4753 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3464(2) 0.4964(2) 0.41673(11) 0.0411(6) Uani 1 1 d . . . . .
H34 H 0.3232 0.4188 0.4028 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4847(2) 0.39801(18) 0.33232(9) 0.0266(5) Uani 1 1 d . . . . .
C36 C 0.5248(2) 0.3703(2) 0.37716(11) 0.0392(6) Uani 1 1 d . . . . .
H36 H 0.5597 0.4256 0.4099 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5139(3) 0.2629(2) 0.37422(13) 0.0515(8) Uani 1 1 d . . . . .
H37 H 0.5400 0.2444 0.4051 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4651(3) 0.1825(2) 0.32642(14) 0.0510(8) Uani 1 1 d . . . . .
H38 H 0.4583 0.1090 0.3245 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4266(2) 0.2085(2) 0.28185(12) 0.0441(7) Uani 1 1 d . . . . .
H39 H 0.3931 0.1531 0.2491 0.053 Uiso 1 1 calc R U . . .
C40 C 0.4367(2) 0.31629(19) 0.28468(11) 0.0345(6) Uani 1 1 d . . . . .
H40 H 0.4104 0.3341 0.2536 0.041 Uiso 1 1 calc R U . . .
C41 C 0.78505(19) 0.47831(18) 0.30790(9) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.7793(2) 0.36984(19) 0.29307(10) 0.0281(5) Uani 1 1 d . . . . .
C43 C 0.8188(2) 0.3282(2) 0.33179(11) 0.0331(6) Uani 1 1 d . . . . .
H43 H 0.8141 0.2548 0.3215 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8650(2) 0.3880(2) 0.38512(11) 0.0336(6) Uani 1 1 d . . . . .
C45 C 0.8723(2) 0.49544(19) 0.39904(10) 0.0296(5) Uani 1 1 d . . . . .
H45 H 0.9036 0.5386 0.4349 0.035 Uiso 1 1 calc R U . . .
C46 C 0.83451(19) 0.54168(18) 0.36108(9) 0.0243(5) Uani 1 1 d . . . . .
C47 C 0.7352(2) 0.3019(2) 0.23587(11) 0.0416(6) Uani 1 1 d . . . . .
H47A H 0.7432 0.2316 0.2324 0.062 Uiso 1 1 calc R U . . .
H47B H 0.7836 0.3446 0.2106 0.062 Uiso 1 1 calc R U . . .
H47C H 0.6500 0.2851 0.2274 0.062 Uiso 1 1 calc R U . . .
C48 C 0.9113(3) 0.3391(2) 0.42470(12) 0.0482(7) Uani 1 1 d . . . . .
H48A H 0.9878 0.3385 0.4145 0.072 Uiso 1 1 calc R U . . .
H48B H 0.8516 0.2623 0.4237 0.072 Uiso 1 1 calc R U . . .
H48C H 0.9246 0.3850 0.4615 0.072 Uiso 1 1 calc R U . . .
C49 C 1.02210(19) 0.76355(18) 0.36968(9) 0.0248(5) Uani 1 1 d . . . . .
C50 C 1.0984(2) 0.7111(2) 0.36216(11) 0.0359(6) Uani 1 1 d . . . . .
H50 H 1.0665 0.6325 0.3595 0.043 Uiso 1 1 calc R U . . .
C51 C 1.2197(2) 0.7713(2) 0.35849(12) 0.0483(7) Uani 1 1 d . . . . .
H51 H 1.2709 0.7342 0.3535 0.058 Uiso 1 1 calc R U . . .
C52 C 1.2672(2) 0.8856(2) 0.36204(11) 0.0437(7) Uani 1 1 d . . . . .
H52 H 1.3508 0.9271 0.3596 0.052 Uiso 1 1 calc R U . . .
C53 C 1.1928(2) 0.9388(2) 0.36916(11) 0.0400(6) Uani 1 1 d . . . . .
H53 H 1.2251 1.0173 0.3715 0.048 Uiso 1 1 calc R U . . .
C54 C 1.0705(2) 0.8781(2) 0.37287(10) 0.0327(6) Uani 1 1 d . . . . .
H54 H 1.0196 0.9155 0.3776 0.039 Uiso 1 1 calc R U . . .
C55 C 0.8498(2) 0.72421(18) 0.44804(9) 0.0264(5) Uani 1 1 d . . . . .
C56 C 0.9489(2) 0.7869(2) 0.48696(10) 0.0370(6) Uani 1 1 d . . . . .
H56 H 1.0283 0.8073 0.4768 0.044 Uiso 1 1 calc R U . . .
C57 C 0.9331(3) 0.8202(2) 0.54103(11) 0.0449(7) Uani 1 1 d . . . . .
H57 H 1.0016 0.8636 0.5673 0.054 Uiso 1 1 calc R U . . .
C58 C 0.8185(3) 0.7903(2) 0.55634(11) 0.0460(7) Uani 1 1 d . . . . .
H58 H 0.8078 0.8133 0.5931 0.055 Uiso 1 1 calc R U . . .
C59 C 0.7192(3) 0.7270(3) 0.51814(11) 0.0479(7) Uani 1 1 d . . . . .
H59 H 0.6398 0.7058 0.5285 0.058 Uiso 1 1 calc R U . . .
C60 C 0.7356(2) 0.6944(2) 0.46469(10) 0.0384(6) Uani 1 1 d . . . . .
H60 H 0.6667 0.6503 0.4387 0.046 Uiso 1 1 calc R U . . .
C61 C 0.89820(19) 0.86369(19) 0.26581(9) 0.0252(5) Uani 1 1 d . . . . .
C62 C 1.0159(2) 0.9188(2) 0.24921(10) 0.0332(6) Uani 1 1 d . . . . .
C63 C 1.0735(2) 1.0342(2) 0.26145(11) 0.0387(6) Uani 1 1 d . . . . .
H63 H 1.1507 1.0695 0.2494 0.046 Uiso 1 1 calc R U . . .
C64 C 1.0254(2) 1.1030(2) 0.29049(11) 0.0366(6) Uani 1 1 d . . . . .
C65 C 0.9121(2) 1.04968(19) 0.30646(10) 0.0306(5) Uani 1 1 d . . . . .
H65 H 0.8766 1.0936 0.3263 0.037 Uiso 1 1 calc R U . . .
C66 C 0.84800(19) 0.93268(18) 0.29430(9) 0.0242(5) Uani 1 1 d . . . . .
C67 C 1.0746(3) 0.8488(3) 0.22123(12) 0.0526(8) Uani 1 1 d . . . . .
H67A H 1.1559 0.8979 0.2141 0.079 Uiso 1 1 calc R U . . .
H67B H 1.0259 0.8025 0.1868 0.079 Uiso 1 1 calc R U . . .
H67C H 1.0805 0.8003 0.2445 0.079 Uiso 1 1 calc R U . . .
C68 C 1.0938(3) 1.2296(2) 0.30225(13) 0.0516(8) Uani 1 1 d . . . . .
H68A H 1.1774 1.2522 0.3170 0.077 Uiso 1 1 calc R U . . .
H68B H 1.0546 1.2628 0.3288 0.077 Uiso 1 1 calc R U . . .
H68C H 1.0936 1.2557 0.2686 0.077 Uiso 1 1 calc R U . . .
C69 C 0.69504(19) 0.94201(18) 0.37833(9) 0.0236(5) Uani 1 1 d . . . . .
C70 C 0.7573(2) 0.9375(2) 0.42394(10) 0.0332(6) Uani 1 1 d . . . . .
H70 H 0.8051 0.8969 0.4196 0.040 Uiso 1 1 calc R U . . .
C71 C 0.7507(2) 0.9911(2) 0.47552(10) 0.0402(6) Uani 1 1 d . . . . .
H71 H 0.7938 0.9869 0.5062 0.048 Uiso 1 1 calc R U . . .
C72 C 0.6823(3) 1.0501(2) 0.48254(11) 0.0491(7) Uani 1 1 d . . . . .
H72 H 0.6775 1.0869 0.5179 0.059 Uiso 1 1 calc R U . . .
C73 C 0.6209(3) 1.0554(3) 0.43783(12) 0.0569(8) Uani 1 1 d . . . . .
H73 H 0.5732 1.0960 0.4426 0.068 Uiso 1 1 calc R U . . .
C74 C 0.6268(2) 1.0029(2) 0.38573(11) 0.0419(7) Uani 1 1 d . . . . .
H74 H 0.5845 1.0084 0.3553 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5929(2) 0.87562(18) 0.26704(9) 0.0243(5) Uani 1 1 d . . . . .
C76 C 0.6316(2) 0.9511(2) 0.23292(11) 0.0394(6) Uani 1 1 d . . . . .
H76 H 0.7156 0.9933 0.2315 0.047 Uiso 1 1 calc R U . . .
C77 C 0.5470(3) 0.9644(3) 0.20104(12) 0.0503(8) Uani 1 1 d . . . . .
H77 H 0.5736 1.0166 0.1782 0.060 Uiso 1 1 calc R U . . .
C78 C 0.4252(2) 0.9028(2) 0.20225(11) 0.0431(7) Uani 1 1 d . . . . .
H78 H 0.3679 0.9127 0.1805 0.052 Uiso 1 1 calc R U . . .
C79 C 0.3866(2) 0.8272(2) 0.23486(11) 0.0414(6) Uani 1 1 d . . . . .
H79 H 0.3025 0.7839 0.2355 0.050 Uiso 1 1 calc R U . . .
C80 C 0.4703(2) 0.8136(2) 0.26711(11) 0.0335(6) Uani 1 1 d . . . . .
H80 H 0.4426 0.7608 0.2896 0.040 Uiso 1 1 calc R U . . .
O1 O 0.53397(15) 0.33786(14) 0.16310(7) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.58480(13) 0.58348(12) 0.22977(6) 0.0261(3) Uani 1 1 d . . . . .
O3 O 0.74619(14) 0.52323(12) 0.27282(6) 0.0268(3) Uani 1 1 d . . . . .
O4 O 0.84259(14) 0.75365(13) 0.25491(6) 0.0295(4) Uani 1 1 d . . . . .
P1 P 0.73973(6) 0.49783(6) 0.11600(3) 0.03335(15) Uani 1 1 d . . . . .
P2 P 0.50883(5) 0.54230(5) 0.33549(2) 0.02343(13) Uani 1 1 d . . . . .
P3 P 0.86063(5) 0.68679(5) 0.37527(2) 0.02263(12) Uani 1 1 d . . . . .
P4 P 0.69860(5) 0.85844(5) 0.31257(2) 0.02199(12) Uani 1 1 d . . . . .
Zn1 Zn 0.65818(2) 0.48202(2) 0.20096(2) 0.02956(7) Uani 1 1 d . . . . .
Zn2 Zn 0.71353(2) 0.67282(2) 0.29907(2) 0.02409(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.322(3) . ?
C1 C6 1.409(3) . ?
C1 C2 1.418(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.504(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 C8 1.516(4) . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 P1 1.794(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(4) . ?
C9 C14 1.391(4) . ?
C9 P1 1.824(3) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.386(4) . ?
C15 C16 1.387(4) . ?
C15 P1 1.811(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O2 1.357(2) . ?
C21 C22 1.404(3) . ?
C21 C26 1.408(3) . ?
C22 C23 1.386(3) . ?
C22 C27 1.506(3) . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 C28 1.509(3) . ?
C25 C26 1.401(3) . ?
C25 H25 0.9500 . ?
C26 P2 1.805(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(3) . ?
C29 C34 1.389(3) . ?
C29 P2 1.827(2) . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.387(3) . ?
C35 C36 1.396(3) . ?
C35 P2 1.825(2) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O3 1.343(3) . ?
C41 C42 1.409(3) . ?
C41 C46 1.411(3) . ?
C42 C43 1.386(3) . ?
C42 C47 1.503(3) . ?
C43 C44 1.397(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 C48 1.514(3) . ?
C45 C46 1.404(3) . ?
C45 H45 0.9500 . ?
C46 P3 1.804(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.386(3) . ?
C49 C50 1.387(3) . ?
C49 P3 1.831(2) . ?
C50 C51 1.378(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.383(3) . ?
C55 C56 1.387(3) . ?
C55 P3 1.832(2) . ?
C56 C57 1.397(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 O4 1.313(3) . ?
C61 C66 1.416(3) . ?
C61 C62 1.433(3) . ?
C62 C63 1.377(3) . ?
C62 C67 1.499(3) . ?
C63 C64 1.401(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(3) . ?
C64 C68 1.514(3) . ?
C65 C66 1.400(3) . ?
C65 H65 0.9500 . ?
C66 P4 1.800(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C74 1.390(3) . ?
C69 C70 1.392(3) . ?
C69 P4 1.832(2) . ?
C70 C71 1.385(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.372(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.372(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.379(3) . ?
C75 C76 1.394(3) . ?
C75 P4 1.828(2) . ?
C76 C77 1.389(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.375(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.367(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.387(3) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
O1 Zn1 1.9356(17) . ?
O2 Zn1 1.9728(15) . ?
O2 Zn2 2.1157(15) . ?
O3 Zn1 1.9458(15) . ?
O3 Zn2 2.2011(14) . ?
O4 Zn2 2.0046(15) . ?
P1 Zn1 2.3930(7) . ?
P2 Zn2 2.6902(6) . ?
P3 Zn2 2.5315(6) . ?
P4 Zn2 2.5432(6) . ?
Zn1 Zn2 3.0389(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
O1 C1 C6 124.0(2) . . ?
O1 C1 C2 118.6(2) . . ?
C6 C1 C2 117.5(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 121.9(3) . . ?
C1 C2 C7 118.4(2) . . ?
C2 C3 C4 123.3(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 C8 121.7(3) . . ?
C3 C4 C8 121.2(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 120.6(2) . . ?
C1 C6 P1 116.36(18) . . ?
C5 C6 P1 122.8(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 118.5(3) . . ?
C10 C9 P1 119.8(2) . . ?
C14 C9 P1 121.6(2) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 119.9(2) . . ?
C20 C15 P1 116.5(2) . . ?
C16 C15 P1 123.6(2) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.1(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O2 C21 C22 120.7(2) . . ?
O2 C21 C26 120.3(2) . . ?
C22 C21 C26 119.0(2) . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 C27 121.1(2) . . ?
C21 C22 C27 120.3(2) . . ?
C22 C23 C24 123.7(2) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C25 C24 C23 117.0(2) . . ?
C25 C24 C28 121.9(2) . . ?
C23 C24 C28 121.0(2) . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 P2 123.62(17) . . ?
C21 C26 P2 116.05(16) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.3(2) . . ?
C30 C29 P2 116.76(17) . . ?
C34 C29 P2 124.88(18) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C40 C35 C36 118.5(2) . . ?
C40 C35 P2 121.51(18) . . ?
C36 C35 P2 119.77(19) . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 120.8(2) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
O3 C41 C42 122.0(2) . . ?
O3 C41 C46 119.30(19) . . ?
C42 C41 C46 118.7(2) . . ?
C43 C42 C41 118.7(2) . . ?
C43 C42 C47 120.4(2) . . ?
C41 C42 C47 120.8(2) . . ?
C42 C43 C44 123.7(2) . . ?
C42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
C45 C44 C43 117.2(2) . . ?
C45 C44 C48 121.9(2) . . ?
C43 C44 C48 120.9(2) . . ?
C44 C45 C46 121.3(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.4(2) . . ?
C45 C46 P3 122.15(18) . . ?
C41 C46 P3 117.11(16) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 118.4(2) . . ?
C54 C49 P3 119.23(17) . . ?
C50 C49 P3 122.34(17) . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 120.1(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 119.7(2) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.6(2) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C60 C55 C56 117.9(2) . . ?
C60 C55 P3 117.91(18) . . ?
C56 C55 P3 124.00(18) . . ?
C55 C56 C57 120.6(2) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 120.2(3) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 119.8(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C60 119.7(3) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C55 C60 C59 121.8(3) . . ?
C55 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
O4 C61 C66 123.08(19) . . ?
O4 C61 C62 119.8(2) . . ?
C66 C61 C62 117.2(2) . . ?
C63 C62 C61 119.0(2) . . ?
C63 C62 C67 122.2(2) . . ?
C61 C62 C67 118.8(2) . . ?
C62 C63 C64 124.2(2) . . ?
C62 C63 H63 117.9 . . ?
C64 C63 H63 117.9 . . ?
C65 C64 C63 116.7(2) . . ?
C65 C64 C68 122.1(2) . . ?
C63 C64 C68 121.3(2) . . ?
C64 C65 C66 121.9(2) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 121.1(2) . . ?
C65 C66 P4 123.91(17) . . ?
C61 C66 P4 114.98(16) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C74 C69 C70 118.3(2) . . ?
C74 C69 P4 123.70(18) . . ?
C70 C69 P4 117.81(17) . . ?
C71 C70 C69 121.1(2) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C72 C71 C70 120.3(2) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C73 C72 C71 119.1(2) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
C72 C73 C74 121.5(3) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C69 119.7(2) . . ?
C73 C74 H74 120.2 . . ?
C69 C74 H74 120.2 . . ?
C80 C75 C76 118.6(2) . . ?
C80 C75 P4 119.06(17) . . ?
C76 C75 P4 122.36(18) . . ?
C77 C76 C75 119.8(2) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C78 C77 C76 120.6(2) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C79 C78 C77 119.8(2) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C80 120.0(2) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C75 C80 C79 121.1(2) . . ?
C75 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C1 O1 Zn1 118.39(15) . . ?
C21 O2 Zn1 127.20(13) . . ?
C21 O2 Zn2 122.47(13) . . ?
Zn1 O2 Zn2 95.96(6) . . ?
C41 O3 Zn1 140.64(14) . . ?
C41 O3 Zn2 122.60(13) . . ?
Zn1 O3 Zn2 94.04(6) . . ?
C61 O4 Zn2 120.89(13) . . ?
C6 P1 C15 110.60(12) . . ?
C6 P1 C9 104.55(12) . . ?
C15 P1 C9 104.11(12) . . ?
C6 P1 Zn1 93.87(8) . . ?
C15 P1 Zn1 112.39(8) . . ?
C9 P1 Zn1 129.73(9) . . ?
C26 P2 C35 104.99(11) . . ?
C26 P2 C29 102.40(10) . . ?
C35 P2 C29 104.73(10) . . ?
C26 P2 Zn2 94.43(7) . . ?
C35 P2 Zn2 115.71(7) . . ?
C29 P2 Zn2 130.08(8) . . ?
C46 P3 C49 104.10(10) . . ?
C46 P3 C55 106.05(10) . . ?
C49 P3 C55 103.62(10) . . ?
C46 P3 Zn2 97.92(7) . . ?
C49 P3 Zn2 116.97(7) . . ?
C55 P3 Zn2 125.52(7) . . ?
C66 P4 C75 107.23(10) . . ?
C66 P4 C69 104.96(10) . . ?
C75 P4 C69 102.96(10) . . ?
C66 P4 Zn2 93.73(7) . . ?
C75 P4 Zn2 120.25(7) . . ?
C69 P4 Zn2 124.93(7) . . ?
O1 Zn1 O3 128.85(7) . . ?
O1 Zn1 O2 110.17(7) . . ?
O3 Zn1 O2 87.51(6) . . ?
O1 Zn1 P1 86.77(5) . . ?
O3 Zn1 P1 127.81(5) . . ?
O2 Zn1 P1 117.66(5) . . ?
O1 Zn1 Zn2 143.23(5) . . ?
O3 Zn1 Zn2 46.26(4) . . ?
O2 Zn1 Zn2 43.82(4) . . ?
P1 Zn1 Zn2 126.21(2) . . ?
O4 Zn2 O2 92.81(6) . . ?
O4 Zn2 O3 88.99(6) . . ?
O2 Zn2 O3 77.75(6) . . ?
O4 Zn2 P3 94.68(5) . . ?
O2 Zn2 P3 152.64(4) . . ?
O3 Zn2 P3 76.12(4) . . ?
O4 Zn2 P4 79.65(4) . . ?
O2 Zn2 P4 98.94(4) . . ?
O3 Zn2 P4 168.05(4) . . ?
P3 Zn2 P4 108.27(2) . . ?
O4 Zn2 P2 166.54(5) . . ?
O2 Zn2 P2 73.72(4) . . ?
O3 Zn2 P2 88.20(4) . . ?
P3 Zn2 P2 97.42(2) . . ?
P4 Zn2 P2 101.98(2) . . ?
O4 Zn2 Zn1 81.10(5) . . ?
O2 Zn2 Zn1 40.22(4) . . ?
O3 Zn2 Zn1 39.70(4) . . ?
P3 Zn2 Zn1 115.459(17) . . ?
P4 Zn2 Zn1 133.244(17) . . ?
P2 Zn2 Zn1 88.363(16) . . ?

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
O1 C1 C2 C3 178.9(2) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
O1 C1 C2 C7 -3.5(4) . . . . ?
C6 C1 C2 C7 175.5(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C7 C2 C3 C4 -177.4(3) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C2 C3 C4 C8 -178.0(3) . . . . ?
C3 C4 C5 C6 -2.7(4) . . . . ?
C8 C4 C5 C6 177.6(3) . . . . ?
O1 C1 C6 C5 -179.3(2) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
O1 C1 C6 P1 6.5(3) . . . . ?
C2 C1 C6 P1 -172.41(19) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 P1 174.5(2) . . . . ?
C14 C9 C10 C11 -0.9(4) . . . . ?
P1 C9 C10 C11 177.5(2) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C10 C9 C14 C13 0.1(4) . . . . ?
P1 C9 C14 C13 -178.2(2) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C20 C15 C16 C17 1.0(4) . . . . ?
P1 C15 C16 C17 -179.8(2) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C16 C15 C20 C19 -1.9(4) . . . . ?
P1 C15 C20 C19 178.9(2) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
O2 C21 C22 C23 -176.2(2) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
O2 C21 C22 C27 2.8(4) . . . . ?
C26 C21 C22 C27 180.0(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C27 C22 C23 C24 -179.1(3) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C22 C23 C24 C28 179.5(3) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C28 C24 C25 C26 -179.5(2) . . . . ?
C24 C25 C26 C21 0.1(3) . . . . ?
C24 C25 C26 P2 176.55(19) . . . . ?
O2 C21 C26 C25 176.3(2) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
O2 C21 C26 P2 -0.5(3) . . . . ?
C22 C21 C26 P2 -177.74(18) . . . . ?
C34 C29 C30 C31 0.3(4) . . . . ?
P2 C29 C30 C31 178.3(2) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
P2 C29 C34 C33 -178.0(2) . . . . ?
C40 C35 C36 C37 -1.5(4) . . . . ?
P2 C35 C36 C37 -176.0(2) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C36 C37 C38 C39 -0.4(4) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C36 C35 C40 C39 1.1(3) . . . . ?
P2 C35 C40 C39 175.53(19) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
O3 C41 C42 C43 -178.7(2) . . . . ?
C46 C41 C42 C43 2.1(3) . . . . ?
O3 C41 C42 C47 3.4(3) . . . . ?
C46 C41 C42 C47 -175.9(2) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C47 C42 C43 C44 177.6(2) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C42 C43 C44 C48 -177.5(2) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C48 C44 C45 C46 176.8(2) . . . . ?
C44 C45 C46 C41 1.6(3) . . . . ?
C44 C45 C46 P3 -171.93(18) . . . . ?
O3 C41 C46 C45 178.03(19) . . . . ?
C42 C41 C46 C45 -2.7(3) . . . . ?
O3 C41 C46 P3 -8.2(3) . . . . ?
C42 C41 C46 P3 171.13(16) . . . . ?
C54 C49 C50 C51 0.7(4) . . . . ?
P3 C49 C50 C51 -179.5(2) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C50 C49 C54 C53 -0.6(4) . . . . ?
P3 C49 C54 C53 179.54(19) . . . . ?
C52 C53 C54 C49 0.3(4) . . . . ?
C60 C55 C56 C57 -1.1(4) . . . . ?
P3 C55 C56 C57 174.47(19) . . . . ?
C55 C56 C57 C58 0.5(4) . . . . ?
C56 C57 C58 C59 0.2(4) . . . . ?
C57 C58 C59 C60 -0.3(4) . . . . ?
C56 C55 C60 C59 1.1(4) . . . . ?
P3 C55 C60 C59 -174.7(2) . . . . ?
C58 C59 C60 C55 -0.5(4) . . . . ?
O4 C61 C62 C63 -179.4(2) . . . . ?
C66 C61 C62 C63 -0.1(3) . . . . ?
O4 C61 C62 C67 -2.0(3) . . . . ?
C66 C61 C62 C67 177.2(2) . . . . ?
C61 C62 C63 C64 1.4(4) . . . . ?
C67 C62 C63 C64 -175.9(3) . . . . ?
C62 C63 C64 C65 -1.3(4) . . . . ?
C62 C63 C64 C68 -179.7(3) . . . . ?
C63 C64 C65 C66 -0.1(4) . . . . ?
C68 C64 C65 C66 178.4(2) . . . . ?
C64 C65 C66 C61 1.3(4) . . . . ?
C64 C65 C66 P4 -178.45(19) . . . . ?
O4 C61 C66 C65 178.0(2) . . . . ?
C62 C61 C66 C65 -1.2(3) . . . . ?
O4 C61 C66 P4 -2.2(3) . . . . ?
C62 C61 C66 P4 178.59(17) . . . . ?
C74 C69 C70 C71 0.7(4) . . . . ?
P4 C69 C70 C71 -174.75(19) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C71 C72 C73 -0.1(4) . . . . ?
C71 C72 C73 C74 -0.3(5) . . . . ?
C72 C73 C74 C69 0.9(5) . . . . ?
C70 C69 C74 C73 -1.0(4) . . . . ?
P4 C69 C74 C73 174.1(2) . . . . ?
C80 C75 C76 C77 1.6(4) . . . . ?
P4 C75 C76 C77 -177.0(2) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C76 C77 C78 C79 -0.3(4) . . . . ?
C77 C78 C79 C80 0.7(4) . . . . ?
C76 C75 C80 C79 -1.3(4) . . . . ?
P4 C75 C80 C79 177.4(2) . . . . ?
C78 C79 C80 C75 0.1(4) . . . . ?
C6 C1 O1 Zn1 -10.0(3) . . . . ?
C2 C1 O1 Zn1 168.92(18) . . . . ?
C22 C21 O2 Zn1 -85.4(2) . . . . ?
C26 C21 O2 Zn1 97.4(2) . . . . ?
C22 C21 O2 Zn2 144.96(18) . . . . ?
C26 C21 O2 Zn2 -32.2(3) . . . . ?
C42 C41 O3 Zn1 9.4(3) . . . . ?
C46 C41 O3 Zn1 -171.38(16) . . . . ?
C42 C41 O3 Zn2 165.10(15) . . . . ?
C46 C41 O3 Zn2 -15.6(3) . . . . ?
C66 C61 O4 Zn2 -22.5(3) . . . . ?
C62 C61 O4 Zn2 156.69(16) . . . . ?
C1 C6 P1 C15 -116.25(19) . . . . ?
C5 C6 P1 C15 69.7(2) . . . . ?
C1 C6 P1 C9 132.23(19) . . . . ?
C5 C6 P1 C9 -41.8(2) . . . . ?
C1 C6 P1 Zn1 -0.57(19) . . . . ?
C5 C6 P1 Zn1 -174.6(2) . . . . ?
C20 C15 P1 C6 156.3(2) . . . . ?
C16 C15 P1 C6 -22.9(3) . . . . ?
C20 C15 P1 C9 -91.9(2) . . . . ?
C16 C15 P1 C9 88.9(2) . . . . ?
C20 C15 P1 Zn1 52.8(2) . . . . ?
C16 C15 P1 Zn1 -126.4(2) . . . . ?
C10 C9 P1 C6 -39.6(2) . . . . ?
C14 C9 P1 C6 138.7(2) . . . . ?
C10 C9 P1 C15 -155.7(2) . . . . ?
C14 C9 P1 C15 22.6(3) . . . . ?
C10 C9 P1 Zn1 68.3(3) . . . . ?
C14 C9 P1 Zn1 -113.4(2) . . . . ?
C25 C26 P2 C35 86.6(2) . . . . ?
C21 C26 P2 C35 -96.74(18) . . . . ?
C25 C26 P2 C29 -22.6(2) . . . . ?
C21 C26 P2 C29 154.08(17) . . . . ?
C25 C26 P2 Zn2 -155.26(19) . . . . ?
C21 C26 P2 Zn2 21.37(17) . . . . ?
C40 C35 P2 C26 20.6(2) . . . . ?
C36 C35 P2 C26 -165.11(19) . . . . ?
C40 C35 P2 C29 128.04(19) . . . . ?
C36 C35 P2 C29 -57.6(2) . . . . ?
C40 C35 P2 Zn2 -82.01(19) . . . . ?
C36 C35 P2 Zn2 92.32(19) . . . . ?
C30 C29 P2 C26 -88.0(2) . . . . ?
C34 C29 P2 C26 89.9(2) . . . . ?
C30 C29 P2 C35 162.67(19) . . . . ?
C34 C29 P2 C35 -19.4(2) . . . . ?
C30 C29 P2 Zn2 18.8(2) . . . . ?
C34 C29 P2 Zn2 -163.30(18) . . . . ?
C45 C46 P3 C49 75.1(2) . . . . ?
C41 C46 P3 C49 -98.66(18) . . . . ?
C45 C46 P3 C55 -33.9(2) . . . . ?
C41 C46 P3 C55 152.38(17) . . . . ?
C45 C46 P3 Zn2 -164.48(17) . . . . ?
C41 C46 P3 Zn2 21.81(17) . . . . ?
C54 C49 P3 C46 173.50(19) . . . . ?
C50 C49 P3 C46 -6.3(2) . . . . ?
C54 C49 P3 C55 -75.8(2) . . . . ?
C50 C49 P3 C55 104.4(2) . . . . ?
C54 C49 P3 Zn2 66.8(2) . . . . ?
C50 C49 P3 Zn2 -113.00(19) . . . . ?
C60 C55 P3 C46 -81.3(2) . . . . ?
C56 C55 P3 C46 103.1(2) . . . . ?
C60 C55 P3 C49 169.44(18) . . . . ?
C56 C55 P3 C49 -6.2(2) . . . . ?
C60 C55 P3 Zn2 31.2(2) . . . . ?
C56 C55 P3 Zn2 -144.45(18) . . . . ?
C65 C66 P4 C75 74.0(2) . . . . ?
C61 C66 P4 C75 -105.71(17) . . . . ?
C65 C66 P4 C69 -35.0(2) . . . . ?
C61 C66 P4 C69 145.27(17) . . . . ?
C65 C66 P4 Zn2 -162.68(19) . . . . ?
C61 C66 P4 Zn2 17.58(17) . . . . ?
C80 C75 P4 C66 170.78(18) . . . . ?
C76 C75 P4 C66 -10.6(2) . . . . ?
C80 C75 P4 C69 -78.8(2) . . . . ?
C76 C75 P4 C69 99.8(2) . . . . ?
C80 C75 P4 Zn2 65.7(2) . . . . ?
C76 C75 P4 Zn2 -115.68(19) . . . . ?
C74 C69 P4 C66 110.4(2) . . . . ?
C70 C69 P4 C66 -74.50(19) . . . . ?
C74 C69 P4 C75 -1.7(2) . . . . ?
C70 C69 P4 C75 173.40(17) . . . . ?
C74 C69 P4 Zn2 -144.05(18) . . . . ?
C70 C69 P4 Zn2 31.1(2) . . . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.060

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 485.5 81.6
_platon_squeeze_details          
;
 The residual electron density was assigned to one molecule of
 the pentane solvent [82/2 = 41 e per asymmetric unit; one molecule
 of C5H12 would give 42e].
;

_shelxl_version_number           2013-4

