#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/99/7119997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119997
loop_
_publ_author_name
'Kieser, Jerod M.'
'Gilliard, Jr, Robert J'
'Rheingold, Arnold L.'
'Grützmacher, Hansjörg'
'Protasiewicz, John D.'
_publ_section_title
;
 Insertion of sodium phosphaethynolate, Na[OCP], into a zirconium-benzyne
 complex.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5110
_journal_page_last               5112
_journal_paper_doi               10.1039/c7cc01482a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C50 H60 Na2 O6 P2 Zr2, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H76 Na2 O8 P2 Zr2'
_chemical_formula_weight         1191.54
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-02-08 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.428(5)
_cell_angle_beta                 100.442(4)
_cell_angle_gamma                98.703(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3925(15)
_cell_length_b                   16.372(2)
_cell_length_c                   16.948(3)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.15
_cell_volume                     2791.9(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.680
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.0926
_exptl_absorpt_correction_T_min  0.0666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0873P)²+6.4241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7419
_reflns_number_total             9838
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc01482a2.cif
_cod_data_source_block           pro76_a
_cod_depositor_comments
;
Adding full bibliography for 7119997--7119998.cif.

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C29 H38 Na O4 P Zr'
_cod_original_formula_weight         595.77
_cod_original_formula_moiety         '0.5(C50 H60 Na2 O6 P2 Zr2), C4 H8 O'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2792.0(7)
_cod_database_code               7119997
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C49(H49A,H49B), C25(H25A,H25B), C43(H43A,H43B), C19(H19A,
 H19B), C50(H50A,H50B), C24(H24A,H24B), C21(H21A,H21B), C22(H22A,H22B),
 C45(H45A,H45B), C51(H51A,H51B), C20(H20A,H20B), C48(H48A,H48B), C46(H46A,H46B),
  C44(H44A,H44B), C52(H52A,H52B), C23(H23A,H23B), C47(H47A,H47B), C54(H54A,
 H54B), C53(H53A,H53B), C57(H57A,H57B), C58(H58A,H58B), C56(H56A,H56B),
 C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C32(H32), C26(H26), C30(H30), C31(H31), C7(H7), C14(H14),
 C37(H37), C9(H9), C5(H5), C38(H38), C6(H6), C8(H8), C29(H29), C35(H35), C3(H3),
  C2(H2), C33(H33), C17(H17), C4(H4), C10(H10), C16(H16), C1(H1), C34(H34),
 C27(H27), C15(H15), C28(H28)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zr2 Zr 0.55855(4) 0.38176(3) 1.05705(3) 0.02650(16) Uani 1 1 d .
Zr1 Zr 1.04200(5) 1.05833(3) 0.38306(3) 0.02670(16) Uani 1 1 d .
P1 P 0.87812(12) 1.00485(9) 0.47607(8) 0.0285(3) Uani 1 1 d .
P2 P 0.38196(12) 0.47572(9) 1.01124(9) 0.0310(3) Uani 1 1 d .
Na2 Na -0.0279(2) 0.46252(14) 0.90298(13) 0.0361(5) Uani 1 1 d .
Na1 Na 0.4929(2) 0.89834(14) 0.46569(14) 0.0375(5) Uani 1 1 d .
O4 O 0.1214(3) 0.4626(2) 1.0156(2) 0.0346(9) Uani 1 1 d .
O1 O 0.6243(3) 1.0219(2) 0.4759(2) 0.0365(9) Uani 1 1 d .
O2 O 0.5400(4) 0.8263(3) 0.3530(2) 0.0402(9) Uani 1 1 d .
O5 O 0.0239(4) 0.3497(3) 0.8282(3) 0.0465(10) Uani 1 1 d .
O6 O -0.1567(4) 0.4804(3) 0.7803(2) 0.0487(11) Uani 1 1 d .
O3 O 0.3766(4) 0.7702(3) 0.4835(3) 0.0472(11) Uani 1 1 d .
O7 O 0.2097(6) 0.4753(3) 0.5246(3) 0.0715(15) Uani 1 1 d .
C39 C 0.1065(6) 0.2353(4) 1.1191(3) 0.0389(14) Uani 1 1 d .
H39 H 0.0261 0.2076 1.1309 0.047 Uiso 1 1 calc R
C13 C 0.8219(5) 1.0778(3) 0.3229(3) 0.0335(12) Uani 1 1 d .
C40 C 0.1108(5) 0.3100(4) 1.0847(3) 0.0360(13) Uani 1 1 d .
H40 H 0.0319 0.3332 1.0721 0.043 Uiso 1 1 calc R
C11 C 0.7229(5) 1.0310(3) 0.4402(3) 0.0295(12) Uani 1 1 d .
C12 C 0.7100(5) 1.0645(3) 0.3600(3) 0.0320(12) Uani 1 1 d .
C32 C 0.6688(6) 0.3424(4) 1.1930(3) 0.0413(14) Uani 1 1 d .
H32 H 0.6644 0.2850 1.2000 0.050 Uiso 1 1 calc R
C26 C 0.5075(5) 0.3200(3) 0.9109(3) 0.0333(12) Uani 1 1 d .
H26 H 0.4510 0.3452 0.8726 0.040 Uiso 1 1 calc R
C41 C 0.2298(5) 0.3521(3) 1.0681(3) 0.0286(11) Uani 1 1 d .
C36 C 0.3484(5) 0.3197(3) 1.0850(3) 0.0277(11) Uani 1 1 d .
C30 C 0.4676(6) 0.2559(3) 0.9558(3) 0.0366(13) Uani 1 1 d .
H30 H 0.3788 0.2294 0.9530 0.044 Uiso 1 1 calc R
C42 C 0.2287(5) 0.4320(3) 1.0309(3) 0.0290(11) Uani 1 1 d .
C31 C 0.5772(6) 0.3928(4) 1.2100(3) 0.0408(14) Uani 1 1 d .
H31 H 0.5002 0.3753 1.2315 0.049 Uiso 1 1 calc R
C7 C 1.1296(6) 1.1990(4) 0.3407(4) 0.0434(15) Uani 1 1 d .
H7 H 1.1216 1.2039 0.2845 0.052 Uiso 1 1 calc R
C14 C 0.7976(6) 1.1046(4) 0.2463(4) 0.0417(14) Uani 1 1 d .
H14 H 0.8698 1.1153 0.2190 0.050 Uiso 1 1 calc R
C37 C 0.3393(6) 0.2437(4) 1.1202(4) 0.0384(13) Uani 1 1 d .
H37 H 0.4175 0.2200 1.1339 0.046 Uiso 1 1 calc R
C9 C 1.0826(5) 1.1981(3) 0.4665(3) 0.0348(13) Uani 1 1 d .
H9 H 1.0377 1.2019 0.5104 0.042 Uiso 1 1 calc R
C5 C 0.9582(5) 0.9482(3) 0.2651(3) 0.0355(13) Uani 1 1 d .
H5 H 0.8666 0.9397 0.2410 0.043 Uiso 1 1 calc R
C38 C 0.2221(6) 0.2020(4) 1.1357(4) 0.0430(14) Uani 1 1 d .
H38 H 0.2207 0.1501 1.1581 0.052 Uiso 1 1 calc R
C18 C 0.6444(5) 0.8432(4) 0.3088(3) 0.0375(13) Uani 1 1 d .
H18A H 0.6824 0.7925 0.2989 0.045 Uiso 1 1 calc R
H18B H 0.7160 0.8867 0.3390 0.045 Uiso 1 1 calc R
C6 C 1.2368(6) 1.1758(4) 0.3921(4) 0.0404(14) Uani 1 1 d .
H6 H 1.3152 1.1627 0.3765 0.049 Uiso 1 1 calc R
C8 C 1.0353(6) 1.2140(3) 0.3884(4) 0.0401(14) Uani 1 1 d .
H8 H 0.9533 1.2319 0.3698 0.048 Uiso 1 1 calc R
C29 C 0.5783(6) 0.2370(4) 1.0049(4) 0.0412(14) Uani 1 1 d .
H29 H 0.5792 0.1957 1.0420 0.049 Uiso 1 1 calc R
C49 C -0.2600(7) 0.5799(5) 0.7076(4) 0.0554(18) Uani 1 1 d .
H49A H -0.3275 0.5742 0.6573 0.066 Uiso 1 1 calc R
H49B H -0.2610 0.6325 0.7392 0.066 Uiso 1 1 calc R
C35 C 0.6187(6) 0.4728(4) 1.1900(3) 0.0382(13) Uani 1 1 d .
H35 H 0.5741 0.5189 1.1947 0.046 Uiso 1 1 calc R
C3 C 1.1537(6) 0.9378(4) 0.3459(4) 0.0382(13) Uani 1 1 d .
H3 H 1.2175 0.9208 0.3865 0.046 Uiso 1 1 calc R
C2 C 1.1783(6) 0.9968(4) 0.2927(3) 0.0387(14) Uani 1 1 d .
H2 H 1.2628 1.0274 0.2906 0.046 Uiso 1 1 calc R
C33 C 0.7684(5) 0.3931(4) 1.1637(3) 0.0397(14) Uani 1 1 d .
H33 H 0.8437 0.3756 1.1478 0.048 Uiso 1 1 calc R
C17 C 0.5848(6) 1.0791(4) 0.3235(4) 0.0416(14) Uani 1 1 d .
H17 H 0.5128 1.0719 0.3514 0.050 Uiso 1 1 calc R
C25 C 0.2511(6) 0.7515(4) 0.5073(4) 0.0454(15) Uani 1 1 d .
H25A H 0.1853 0.7175 0.4635 0.054 Uiso 1 1 calc R
H25B H 0.2177 0.8032 0.5204 0.054 Uiso 1 1 calc R
C4 C 1.0149(6) 0.9073(3) 0.3283(3) 0.0359(13) Uani 1 1 d .
H4 H 0.9692 0.8663 0.3551 0.043 Uiso 1 1 calc R
C43 C 0.1324(6) 0.3017(4) 0.8487(4) 0.0452(15) Uani 1 1 d .
H43A H 0.2032 0.3328 0.8918 0.054 Uiso 1 1 calc R
H43B H 0.1712 0.2899 0.8009 0.054 Uiso 1 1 calc R
C19 C 0.5821(6) 0.8727(4) 0.2293(4) 0.0447(15) Uani 1 1 d .
H19A H 0.6139 0.8472 0.1836 0.054 Uiso 1 1 calc R
H19B H 0.6029 0.9339 0.2302 0.054 Uiso 1 1 calc R
C10 C 1.2098(5) 1.1750(4) 0.4700(4) 0.0379(13) Uani 1 1 d .
H10 H 1.2659 1.1616 0.5165 0.045 Uiso 1 1 calc R
C16 C 0.5669(6) 1.1043(4) 0.2462(4) 0.0504(17) Uani 1 1 d .
H16 H 0.4816 1.1130 0.2204 0.061 Uiso 1 1 calc R
C50 C -0.2831(6) 0.5035(4) 0.7580(4) 0.0453(15) Uani 1 1 d .
H50A H -0.3183 0.5190 0.8063 0.054 Uiso 1 1 calc R
H50B H -0.3464 0.4573 0.7252 0.054 Uiso 1 1 calc R
C1 C 1.0579(5) 1.0039(4) 0.2424(3) 0.0356(13) Uani 1 1 d .
H1 H 1.0464 1.0400 0.2008 0.043 Uiso 1 1 calc R
C34 C 0.7380(5) 0.4732(4) 1.1618(3) 0.0372(13) Uani 1 1 d .
H34 H 0.7887 0.5197 1.1445 0.045 Uiso 1 1 calc R
C24 C 0.2751(7) 0.7037(5) 0.5810(5) 0.062(2) Uani 1 1 d .
H24A H 0.2019 0.6569 0.5792 0.075 Uiso 1 1 calc R
H24B H 0.2843 0.7403 0.6311 0.075 Uiso 1 1 calc R
C21 C 0.4257(6) 0.7909(4) 0.2923(4) 0.0490(16) Uani 1 1 d .
H21A H 0.3427 0.7930 0.3126 0.059 Uiso 1 1 calc R
H21B H 0.4296 0.7325 0.2756 0.059 Uiso 1 1 calc R
C27 C 0.6465(6) 0.3412(4) 0.9322(4) 0.0384(13) Uani 1 1 d .
H27 H 0.7006 0.3830 0.9107 0.046 Uiso 1 1 calc R
C22 C 0.4340(6) 0.6970(4) 0.4962(5) 0.0543(18) Uani 1 1 d .
H22A H 0.5309 0.7085 0.4983 0.065 Uiso 1 1 calc R
H22B H 0.3934 0.6526 0.4528 0.065 Uiso 1 1 calc R
C15 C 0.6715(6) 1.1167(4) 0.2069(4) 0.0486(16) Uani 1 1 d .
H15 H 0.6590 1.1333 0.1537 0.058 Uiso 1 1 calc R
C45 C -0.0786(6) 0.2156(4) 0.8408(4) 0.0500(16) Uani 1 1 d .
H45A H -0.1123 0.1621 0.8077 0.060 Uiso 1 1 calc R
H45B H -0.1309 0.2201 0.8838 0.060 Uiso 1 1 calc R
C28 C 0.6900(6) 0.2902(4) 0.9899(4) 0.0459(16) Uani 1 1 d .
H28 H 0.7796 0.2908 1.0152 0.055 Uiso 1 1 calc R
C51 C 0.2994(8) 0.4170(5) 0.5293(5) 0.0620(19) Uani 1 1 d .
H51A H 0.3889 0.4447 0.5246 0.074 Uiso 1 1 calc R
H51B H 0.2682 0.3719 0.4854 0.074 Uiso 1 1 calc R
C20 C 0.4328(6) 0.8438(4) 0.2232(4) 0.0456(15) Uani 1 1 d .
H20A H 0.3862 0.8917 0.2287 0.055 Uiso 1 1 calc R
H20B H 0.3931 0.8112 0.1711 0.055 Uiso 1 1 calc R
O8 O -0.1307(8) 0.0446(5) 1.0595(4) 0.118(3) Uani 1 1 d .
C48 C -0.1225(7) 0.5752(5) 0.6899(5) 0.066(2) Uani 1 1 d .
H48A H -0.1213 0.5807 0.6321 0.079 Uiso 1 1 calc R
H48B H -0.0553 0.6195 0.7226 0.079 Uiso 1 1 calc R
C46 C -0.0848(6) 0.2875(4) 0.7896(4) 0.0508(17) Uani 1 1 d .
H46A H -0.0755 0.2709 0.7341 0.061 Uiso 1 1 calc R
H46B H -0.1701 0.3081 0.7875 0.061 Uiso 1 1 calc R
C44 C 0.0705(6) 0.2230(4) 0.8769(4) 0.0464(15) Uani 1 1 d .
H44A H 0.0858 0.2262 0.9365 0.056 Uiso 1 1 calc R
H44B H 0.1069 0.1750 0.8569 0.056 Uiso 1 1 calc R
C52 C 0.3032(8) 0.3828(5) 0.6102(4) 0.067(2) Uani 1 1 d .
H52A H 0.3744 0.4159 0.6517 0.080 Uiso 1 1 calc R
H52B H 0.3165 0.3242 0.6075 0.080 Uiso 1 1 calc R
C23 C 0.4039(7) 0.6729(5) 0.5757(5) 0.070(2) Uani 1 1 d .
H23A H 0.4757 0.6994 0.6205 0.084 Uiso 1 1 calc R
H23B H 0.3932 0.6119 0.5776 0.084 Uiso 1 1 calc R
C47 C -0.0960(7) 0.4913(5) 0.7122(4) 0.0535(17) Uani 1 1 d .
H47A H -0.1369 0.4479 0.6678 0.064 Uiso 1 1 calc R
H47B H 0.0004 0.4903 0.7262 0.064 Uiso 1 1 calc R
C54 C 0.1430(9) 0.4694(5) 0.5913(5) 0.074(2) Uani 1 1 d .
H54A H 0.0467 0.4683 0.5730 0.089 Uiso 1 1 calc R
H54B H 0.1783 0.5176 0.6316 0.089 Uiso 1 1 calc R
C53 C 0.1678(8) 0.3909(5) 0.6268(5) 0.066(2) Uani 1 1 d .
H53A H 0.1004 0.3433 0.6002 0.079 Uiso 1 1 calc R
H53B H 0.1682 0.3952 0.6853 0.079 Uiso 1 1 calc R
C57 C -0.3340(10) -0.0239(7) 0.9825(7) 0.095(3) Uani 1 1 d .
H57A H -0.4103 -0.0036 0.9999 0.114 Uiso 1 1 calc R
H57B H -0.3648 -0.0786 0.9513 0.114 Uiso 1 1 calc R
C58 C -0.2286(13) -0.0279(7) 1.0508(6) 0.115(4) Uani 1 1 d .
H58A H -0.2657 -0.0323 1.1005 0.138 Uiso 1 1 calc R
H58B H -0.1876 -0.0777 1.0422 0.138 Uiso 1 1 calc R
C56 C -0.2676(14) 0.0356(7) 0.9359(6) 0.120(5) Uani 1 1 d .
H56A H -0.2541 0.0070 0.8856 0.144 Uiso 1 1 calc R
H56B H -0.3227 0.0788 0.9213 0.144 Uiso 1 1 calc R
C55 C -0.1418(12) 0.0729(8) 0.9844(6) 0.114(4) Uani 1 1 d .
H55A H -0.0689 0.0586 0.9588 0.136 Uiso 1 1 calc R
H55B H -0.1351 0.1341 0.9891 0.136 Uiso 1 1 calc R
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'
Na Na 0.0362 0.0249 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C32 Zr2 P2 134.29(15) . .
C32 Zr2 C26 137.19(19) . .
C32 Zr2 C30 112.46(19) . .
C32 Zr2 C31 31.99(19) . .
C32 Zr2 C35 53.02(19) . .
C32 Zr2 C34 53.11(19) . .
C26 Zr2 P2 85.98(13) . .
C26 Zr2 C31 160.39(19) . .
C26 Zr2 C35 167.74(19) . .
C26 Zr2 C34 142.44(19) . .
C36 Zr2 P2 70.84(13) . .
C36 Zr2 C32 88.31(19) . .
C36 Zr2 C26 94.32(18) . .
C36 Zr2 C30 72.20(18) . .
C36 Zr2 C31 72.26(18) . .
C36 Zr2 C29 85.9(2) . .
C36 Zr2 C35 92.70(18) . .
C36 Zr2 C33 120.07(19) . .
C36 Zr2 C34 123.23(18) . .
C36 Zr2 C27 124.08(18) . .
C36 Zr2 C28 118.3(2) . .
C30 Zr2 P2 99.50(14) . .
C30 Zr2 C26 31.65(18) . .
C30 Zr2 C31 128.73(19) . .
C30 Zr2 C35 160.31(19) . .
C30 Zr2 C34 154.07(19) . .
C31 Zr2 P2 102.33(15) . .
C29 Zr2 P2 131.01(14) . .
C29 Zr2 C32 85.14(19) . .
C29 Zr2 C26 52.59(18) . .
C29 Zr2 C30 31.52(19) . .
C29 Zr2 C31 110.85(19) . .
C29 Zr2 C35 138.16(19) . .
C29 Zr2 C33 92.4(2) . .
C29 Zr2 C34 123.38(19) . .
C29 Zr2 C27 53.1(2) . .
C35 Zr2 P2 86.85(14) . .
C35 Zr2 C31 31.77(19) . .
C35 Zr2 C34 32.03(18) . .
C33 Zr2 P2 136.62(14) . .
C33 Zr2 C32 32.1(2) . .
C33 Zr2 C26 130.17(18) . .
C33 Zr2 C30 123.86(19) . .
C33 Zr2 C31 52.73(19) . .
C33 Zr2 C35 52.79(19) . .
C33 Zr2 C34 31.83(19) . .
C33 Zr2 C27 100.05(19) . .
C34 Zr2 P2 105.27(13) . .
C34 Zr2 C31 52.78(19) . .
C27 Zr2 P2 106.29(14) . .
C27 Zr2 C32 118.9(2) . .
C27 Zr2 C26 32.07(18) . .
C27 Zr2 C30 52.76(18) . .
C27 Zr2 C31 150.5(2) . .
C27 Zr2 C35 143.12(19) . .
C27 Zr2 C34 111.56(19) . .
C28 Zr2 P2 136.86(15) . .
C28 Zr2 C32 88.8(2) . .
C28 Zr2 C26 52.64(19) . .
C28 Zr2 C30 52.71(19) . .
C28 Zr2 C31 120.8(2) . .
C28 Zr2 C29 32.5(2) . .
C28 Zr2 C35 131.13(19) . .
C28 Zr2 C33 78.5(2) . .
C28 Zr2 C34 102.52(19) . .
C28 Zr2 C27 31.6(2) . .
C13 Zr1 P1 71.04(14) . .
C13 Zr1 C7 88.50(19) . .
C13 Zr1 C9 91.21(18) . .
C13 Zr1 C5 72.77(19) . .
C13 Zr1 C6 119.88(19) . .
C13 Zr1 C8 71.60(19) . .
C13 Zr1 C3 125.37(19) . .
C13 Zr1 C2 117.64(19) . .
C13 Zr1 C4 95.70(18) . .
C13 Zr1 C10 122.14(19) . .
C13 Zr1 C1 85.44(19) . .
C7 Zr1 P1 135.30(15) . .
C7 Zr1 C9 52.99(19) . .
C7 Zr1 C5 113.21(19) . .
C7 Zr1 C6 31.9(2) . .
C7 Zr1 C8 32.30(19) . .
C7 Zr1 C4 136.77(19) . .
C7 Zr1 C10 53.0(2) . .
C9 Zr1 P1 87.19(13) . .
C9 Zr1 C8 31.33(19) . .
C9 Zr1 C10 32.23(18) . .
C5 Zr1 P1 98.41(13) . .
C5 Zr1 C9 159.98(19) . .
C5 Zr1 C6 125.09(19) . .
C5 Zr1 C8 129.0(2) . .
C5 Zr1 C4 31.59(18) . .
C5 Zr1 C10 155.32(18) . .
C6 Zr1 P1 136.47(14) . .
C6 Zr1 C9 52.81(19) . .
C6 Zr1 C8 52.69(19) . .
C6 Zr1 C10 31.78(19) . .
C8 Zr1 P1 103.05(14) . .
C8 Zr1 C10 52.61(19) . .
C3 Zr1 P1 107.24(14) . .
C3 Zr1 C7 116.9(2) . .
C3 Zr1 C9 143.16(19) . .
C3 Zr1 C5 53.09(19) . .
C3 Zr1 C6 98.8(2) . .
C3 Zr1 C8 148.86(19) . .
C3 Zr1 C4 32.53(18) . .
C3 Zr1 C10 111.17(19) . .
C2 Zr1 P1 137.52(14) . .
C2 Zr1 C7 87.2(2) . .
C2 Zr1 C9 131.15(18) . .
C2 Zr1 C5 52.88(18) . .
C2 Zr1 C6 78.35(19) . .
C2 Zr1 C8 119.3(2) . .
C2 Zr1 C3 31.78(19) . .
C2 Zr1 C4 52.95(18) . .
C2 Zr1 C10 103.22(19) . .
C2 Zr1 C1 32.22(18) . .
C4 Zr1 P1 85.83(13) . .
C4 Zr1 C9 168.03(18) . .
C4 Zr1 C6 129.79(19) . .
C4 Zr1 C8 160.6(2) . .
C4 Zr1 C10 142.16(19) . .
C10 Zr1 P1 105.04(14) . .
C1 Zr1 P1 130.30(13) . .
C1 Zr1 C7 84.8(2) . .
C1 Zr1 C9 137.79(19) . .
C1 Zr1 C5 31.94(18) . .
C1 Zr1 C6 93.23(19) . .
C1 Zr1 C8 110.2(2) . .
C1 Zr1 C3 53.19(19) . .
C1 Zr1 C4 52.86(18) . .
C1 Zr1 C10 124.41(18) . .
Zr1 P1 Zr1 122.75(5) . 2_776
P1 P1 Zr1 59.68(5) 2_776 2_776
P1 P1 Zr1 63.07(5) 2_776 .
C11 P1 Zr1 127.22(19) . 2_776
C11 P1 Zr1 109.37(19) . .
C11 P1 P1 169.0(2) . 2_776
Zr2 P2 Zr2 122.31(5) . 2_667
P2 P2 Zr2 59.34(5) 2_667 2_667
P2 P2 Zr2 62.98(5) 2_667 .
C42 P2 Zr2 110.02(19) . .
C42 P2 Zr2 127.67(19) . 2_667
C42 P2 P2 173.0(2) . 2_667
O4 Na2 Na2 41.22(10) 2_567 2_567
O4 Na2 Na2 41.31(11) . 2_567
O4 Na2 O4 82.53(15) . 2_567
O4 Na2 O5 162.01(18) 2_567 .
O4 Na2 O5 98.43(16) . .
O4 Na2 O6 170.11(19) . .
O4 Na2 O6 99.10(16) 2_567 .
O5 Na2 Na2 136.94(15) . 2_567
O6 Na2 Na2 139.47(16) . 2_567
O6 Na2 O5 83.05(16) . .
O1 Na1 Na1 39.50(10) . 2_676
O1 Na1 Na1 39.93(10) 2_676 2_676
O1 Na1 O1 79.43(15) 2_676 .
O1 Na1 O2 152.57(17) 2_676 .
O1 Na1 O2 103.80(16) . .
O1 Na1 O3 167.93(19) . .
O1 Na1 O3 98.16(16) 2_676 .
O1 Na1 C11 100.03(16) 2_676 .
O1 Na1 C11 20.92(14) . .
O2 Na1 Na1 136.89(15) . 2_676
O2 Na1 C11 83.84(15) . .
O3 Na1 Na1 136.91(15) . 2_676
O3 Na1 O2 83.85(16) . .
O3 Na1 C11 160.00(16) . .
C11 Na1 Na1 60.19(11) . 2_676
Na2 O4 Na2 97.47(15) . 2_567
C42 O4 Na2 129.7(3) . 2_567
C42 O4 Na2 132.8(3) . .
Na1 O1 Na1 100.58(15) 2_676 .
C11 O1 Na1 120.2(3) . .
C11 O1 Na1 138.0(3) . 2_676
C18 O2 Na1 131.6(3) . .
C18 O2 C21 104.0(4) . .
C21 O2 Na1 115.2(3) . .
C43 O5 Na2 129.3(4) . .
C46 O5 Na2 116.8(4) . .
C46 O5 C43 102.8(5) . .
C50 O6 Na2 133.5(4) . .
C50 O6 C47 105.2(5) . .
C47 O6 Na2 119.4(4) . .
C25 O3 Na1 128.9(4) . .
C22 O3 Na1 124.8(3) . .
C22 O3 C25 104.0(4) . .
C51 O7 C54 109.1(6) . .
C40 C39 H39 120.8 . .
C40 C39 C38 118.5(5) . .
C38 C39 H39 120.8 . .
C12 C13 Zr1 125.0(4) . .
C14 C13 Zr1 120.0(4) . .
C14 C13 C12 115.0(5) . .
C39 C40 H40 119.4 . .
C39 C40 C41 121.1(5) . .
C41 C40 H40 119.4 . .
P1 C11 Na1 112.5(2) . .
O1 C11 P1 125.6(4) . .
O1 C11 Na1 38.8(2) . .
O1 C11 C12 120.1(5) . .
C12 C11 P1 114.2(4) . .
C12 C11 Na1 116.8(3) . .
C13 C12 C11 119.5(4) . .
C17 C12 C13 122.9(5) . .
C17 C12 C11 117.6(5) . .
Zr2 C32 H32 117.4 . .
C31 C32 Zr2 74.5(3) . .
C31 C32 H32 126.4 . .
C31 C32 C33 107.2(5) . .
C33 C32 Zr2 73.8(3) . .
C33 C32 H32 126.4 . .
Zr2 C26 H26 118.1 . .
C30 C26 Zr2 74.1(3) . .
C30 C26 H26 126.0 . .
C30 C26 C27 107.9(5) . .
C27 C26 Zr2 73.7(3) . .
C27 C26 H26 126.0 . .
C40 C41 C42 118.9(5) . .
C36 C41 C40 121.4(5) . .
C36 C41 C42 119.7(4) . .
C41 C36 Zr2 125.5(4) . .
C41 C36 C37 115.5(5) . .
C37 C36 Zr2 119.0(4) . .
Zr2 C30 H30 118.3 . .
C26 C30 Zr2 74.3(3) . .
C26 C30 H30 125.6 . .
C29 C30 Zr2 73.6(3) . .
C29 C30 C26 108.7(5) . .
C29 C30 H30 125.6 . .
O4 C42 P2 125.6(4) . .
O4 C42 C41 120.5(4) . .
C41 C42 P2 113.9(4) . .
Zr2 C31 H31 118.8 . .
C32 C31 Zr2 73.5(3) . .
C32 C31 H31 125.8 . .
C35 C31 Zr2 73.8(3) . .
C35 C31 C32 108.4(6) . .
C35 C31 H31 125.8 . .
Zr1 C7 H7 116.8 . .
C6 C7 Zr1 74.4(3) . .
C6 C7 H7 126.5 . .
C6 C7 C8 107.1(5) . .
C8 C7 Zr1 74.5(3) . .
C8 C7 H7 126.5 . .
C13 C14 H14 118.3 . .
C13 C14 C15 123.3(6) . .
C15 C14 H14 118.3 . .
C36 C37 H37 118.5 . .
C38 C37 C36 123.1(5) . .
C38 C37 H37 118.5 . .
Zr1 C9 H9 117.3 . .
C8 C9 Zr1 74.5(3) . .
C8 C9 H9 125.8 . .
C8 C9 C10 108.3(5) . .
C10 C9 Zr1 74.4(3) . .
C10 C9 H9 125.8 . .
Zr1 C5 H5 118.3 . .
C4 C5 Zr1 74.2(3) . .
C4 C5 H5 125.7 . .
C4 C5 C1 108.7(5) . .
C1 C5 Zr1 73.7(3) . .
C1 C5 H5 125.7 . .
C39 C38 H38 119.8 . .
C37 C38 C39 120.5(5) . .
C37 C38 H38 119.8 . .
O2 C18 H18A 110.5 . .
O2 C18 H18B 110.5 . .
O2 C18 C19 106.3(4) . .
H18A C18 H18B 108.7 . .
C19 C18 H18A 110.5 . .
C19 C18 H18B 110.5 . .
Zr1 C6 H6 117.9 . .
C7 C6 Zr1 73.7(3) . .
C7 C6 H6 125.5 . .
C7 C6 C10 108.9(5) . .
C10 C6 Zr1 74.8(3) . .
C10 C6 H6 125.5 . .
Zr1 C8 H8 118.7 . .
C7 C8 Zr1 73.2(3) . .
C7 C8 H8 125.7 . .
C9 C8 Zr1 74.2(3) . .
C9 C8 C7 108.6(5) . .
C9 C8 H8 125.7 . .
Zr2 C29 H29 117.3 . .
C30 C29 Zr2 74.9(3) . .
C30 C29 H29 126.2 . .
C30 C29 C28 107.5(5) . .
C28 C29 Zr2 73.6(3) . .
C28 C29 H29 126.2 . .
H49A C49 H49B 109.3 . .
C50 C49 H49A 111.4 . .
C50 C49 H49B 111.4 . .
C48 C49 H49A 111.4 . .
C48 C49 H49B 111.4 . .
C48 C49 C50 101.8(5) . .
Zr2 C35 H35 117.5 . .
C31 C35 Zr2 74.5(3) . .
C31 C35 H35 126.0 . .
C31 C35 C34 108.1(5) . .
C34 C35 Zr2 74.0(3) . .
C34 C35 H35 126.0 . .
Zr1 C3 H3 118.0 . .
C2 C3 Zr1 73.7(3) . .
C2 C3 H3 126.4 . .
C2 C3 C4 107.1(5) . .
C4 C3 Zr1 73.9(3) . .
C4 C3 H3 126.4 . .
Zr1 C2 H2 117.7 . .
C3 C2 Zr1 74.5(3) . .
C3 C2 H2 125.6 . .
C3 C2 C1 108.9(5) . .
C1 C2 Zr1 74.2(3) . .
C1 C2 H2 125.6 . .
Zr2 C33 H33 117.7 . .
C32 C33 Zr2 74.1(3) . .
C32 C33 H33 125.7 . .
C34 C33 Zr2 74.4(3) . .
C34 C33 C32 108.7(5) . .
C34 C33 H33 125.7 . .
C12 C17 H17 120.4 . .
C16 C17 C12 119.1(6) . .
C16 C17 H17 120.4 . .
O3 C25 H25A 110.6 . .
O3 C25 H25B 110.6 . .
O3 C25 C24 105.9(5) . .
H25A C25 H25B 108.7 . .
C24 C25 H25A 110.6 . .
C24 C25 H25B 110.6 . .
Zr1 C4 H4 118.2 . .
C5 C4 Zr1 74.2(3) . .
C5 C4 C3 108.0(5) . .
C5 C4 H4 126.0 . .
C3 C4 Zr1 73.6(3) . .
C3 C4 H4 126.0 . .
O5 C43 H43A 110.6 . .
O5 C43 H43B 110.6 . .
O5 C43 C44 105.5(5) . .
H43A C43 H43B 108.8 . .
C44 C43 H43A 110.6 . .
C44 C43 H43B 110.6 . .
C18 C19 H19A 111.0 . .
C18 C19 H19B 111.0 . .
C18 C19 C20 103.8(5) . .
H19A C19 H19B 109.0 . .
C20 C19 H19A 111.0 . .
C20 C19 H19B 111.0 . .
Zr1 C10 H10 118.7 . .
C9 C10 Zr1 73.4(3) . .
C9 C10 H10 126.5 . .
C6 C10 Zr1 73.4(3) . .
C6 C10 C9 107.1(5) . .
C6 C10 H10 126.5 . .
C17 C16 H16 119.8 . .
C15 C16 C17 120.4(6) . .
C15 C16 H16 119.8 . .
O6 C50 C49 105.0(5) . .
O6 C50 H50A 110.7 . .
O6 C50 H50B 110.7 . .
C49 C50 H50A 110.7 . .
C49 C50 H50B 110.7 . .
H50A C50 H50B 108.8 . .
Zr1 C1 H1 117.8 . .
C5 C1 Zr1 74.3(3) . .
C5 C1 C2 107.4(5) . .
C5 C1 H1 126.3 . .
C2 C1 Zr1 73.6(3) . .
C2 C1 H1 126.3 . .
Zr2 C34 H34 118.1 . .
C35 C34 Zr2 73.9(3) . .
C35 C34 H34 126.2 . .
C33 C34 Zr2 73.7(3) . .
C33 C34 C35 107.7(5) . .
C33 C34 H34 126.2 . .
C25 C24 H24A 111.1 . .
C25 C24 H24B 111.1 . .
C25 C24 C23 103.3(6) . .
H24A C24 H24B 109.1 . .
C23 C24 H24A 111.1 . .
C23 C24 H24B 111.1 . .
O2 C21 H21A 110.8 . .
O2 C21 H21B 110.8 . .
O2 C21 C20 104.8(5) . .
H21A C21 H21B 108.9 . .
C20 C21 H21A 110.8 . .
C20 C21 H21B 110.8 . .
Zr2 C27 H27 118.1 . .
C26 C27 Zr2 74.2(3) . .
C26 C27 H27 126.2 . .
C28 C27 Zr2 73.5(3) . .
C28 C27 C26 107.6(5) . .
C28 C27 H27 126.2 . .
O3 C22 H22A 110.9 . .
O3 C22 H22B 110.9 . .
O3 C22 C23 104.2(6) . .
H22A C22 H22B 108.9 . .
C23 C22 H22A 110.9 . .
C23 C22 H22B 110.9 . .
C14 C15 H15 120.4 . .
C16 C15 C14 119.3(6) . .
C16 C15 H15 120.4 . .
H45A C45 H45B 109.0 . .
C46 C45 H45A 111.0 . .
C46 C45 H45B 111.0 . .
C46 C45 C44 103.7(5) . .
C44 C45 H45A 111.0 . .
C44 C45 H45B 111.0 . .
Zr2 C28 H28 117.4 . .
C29 C28 Zr2 73.9(3) . .
C29 C28 H28 125.9 . .
C27 C28 Zr2 74.8(3) . .
C27 C28 C29 108.3(5) . .
C27 C28 H28 125.9 . .
O7 C51 H51A 110.4 . .
O7 C51 H51B 110.4 . .
O7 C51 C52 106.6(6) . .
H51A C51 H51B 108.6 . .
C52 C51 H51A 110.4 . .
C52 C51 H51B 110.4 . .
C19 C20 H20A 111.0 . .
C19 C20 H20B 111.0 . .
C21 C20 C19 103.8(5) . .
C21 C20 H20A 111.0 . .
C21 C20 H20B 111.0 . .
H20A C20 H20B 109.0 . .
C55 O8 C58 105.4(7) . .
C49 C48 H48A 110.8 . .
C49 C48 H48B 110.8 . .
H48A C48 H48B 108.9 . .
C47 C48 C49 104.7(6) . .
C47 C48 H48A 110.8 . .
C47 C48 H48B 110.8 . .
O5 C46 C45 105.1(5) . .
O5 C46 H46A 110.7 . .
O5 C46 H46B 110.7 . .
C45 C46 H46A 110.7 . .
C45 C46 H46B 110.7 . .
H46A C46 H46B 108.8 . .
C43 C44 C45 104.2(5) . .
C43 C44 H44A 110.9 . .
C43 C44 H44B 110.9 . .
C45 C44 H44A 110.9 . .
C45 C44 H44B 110.9 . .
H44A C44 H44B 108.9 . .
C51 C52 H52A 111.3 . .
C51 C52 H52B 111.3 . .
C51 C52 C53 102.2(6) . .
H52A C52 H52B 109.2 . .
C53 C52 H52A 111.3 . .
C53 C52 H52B 111.3 . .
C24 C23 H23A 110.8 . .
C24 C23 H23B 110.8 . .
C22 C23 C24 104.7(6) . .
C22 C23 H23A 110.8 . .
C22 C23 H23B 110.8 . .
H23A C23 H23B 108.9 . .
O6 C47 C48 102.7(6) . .
O6 C47 H47A 111.2 . .
O6 C47 H47B 111.2 . .
C48 C47 H47A 111.2 . .
C48 C47 H47B 111.2 . .
H47A C47 H47B 109.1 . .
O7 C54 H54A 110.4 . .
O7 C54 H54B 110.4 . .
O7 C54 C53 106.6(6) . .
H54A C54 H54B 108.6 . .
C53 C54 H54A 110.4 . .
C53 C54 H54B 110.4 . .
C52 C53 H53A 111.3 . .
C52 C53 H53B 111.3 . .
C54 C53 C52 102.5(6) . .
C54 C53 H53A 111.3 . .
C54 C53 H53B 111.3 . .
H53A C53 H53B 109.2 . .
H57A C57 H57B 109.3 . .
C58 C57 H57A 111.4 . .
C58 C57 H57B 111.4 . .
C58 C57 C56 101.9(9) . .
C56 C57 H57A 111.4 . .
C56 C57 H57B 111.4 . .
O8 C58 C57 109.6(8) . .
O8 C58 H58A 109.7 . .
O8 C58 H58B 109.7 . .
C57 C58 H58A 109.7 . .
C57 C58 H58B 109.7 . .
H58A C58 H58B 108.2 . .
C57 C56 H56A 110.1 . .
C57 C56 H56B 110.1 . .
H56A C56 H56B 108.4 . .
C55 C56 C57 108.2(8) . .
C55 C56 H56A 110.1 . .
C55 C56 H56B 110.1 . .
O8 C55 C56 109.3(8) . .
O8 C55 H55A 109.8 . .
O8 C55 H55B 109.8 . .
C56 C55 H55A 109.8 . .
C56 C55 H55B 109.8 . .
H55A C55 H55B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr2 P2 2.6111(14) .
Zr2 C32 2.546(6) .
Zr2 C26 2.550(5) .
Zr2 C36 2.406(5) .
Zr2 C30 2.547(5) .
Zr2 C31 2.558(6) .
Zr2 C29 2.531(6) .
Zr2 C35 2.549(6) .
Zr2 C33 2.542(5) .
Zr2 C34 2.551(5) .
Zr2 C27 2.544(6) .
Zr2 C28 2.527(6) .
Zr1 P1 2.6151(14) .
Zr1 C13 2.406(5) .
Zr1 C7 2.540(6) .
Zr1 C9 2.553(5) .
Zr1 C5 2.544(5) .
Zr1 C6 2.549(5) .
Zr1 C8 2.556(6) .
Zr1 C3 2.540(6) .
Zr1 C2 2.530(6) .
Zr1 C4 2.544(6) .
Zr1 C10 2.566(5) .
Zr1 C1 2.537(5) .
P1 Zr1 2.7010(14) 2_776
P1 P1 2.548(2) 2_776
P1 C11 1.743(5) .
P2 Zr2 2.7042(15) 2_667
P2 P2 2.565(3) 2_667
P2 C42 1.743(5) .
Na2 Na2 3.357(4) 2_567
Na2 O4 2.231(4) .
Na2 O4 2.235(4) 2_567
Na2 O5 2.361(5) .
Na2 O6 2.320(4) .
Na1 Na1 3.432(5) 2_676
Na1 O1 2.241(4) .
Na1 O1 2.221(4) 2_676
Na1 O2 2.349(5) .
Na1 O3 2.323(5) .
Na1 C11 3.087(5) .
O4 Na2 2.235(4) 2_567
O4 C42 1.281(6) .
O1 Na1 2.221(4) 2_676
O1 C11 1.276(6) .
O2 C18 1.431(6) .
O2 C21 1.443(7) .
O5 C43 1.473(7) .
O5 C46 1.430(7) .
O6 C50 1.413(7) .
O6 C47 1.421(8) .
O3 C25 1.428(7) .
O3 C22 1.427(8) .
O7 C51 1.428(9) .
O7 C54 1.429(9) .
C39 H39 0.9500 .
C39 C40 1.383(8) .
C39 C38 1.383(9) .
C13 C12 1.414(8) .
C13 C14 1.387(8) .
C40 H40 0.9500 .
C40 C41 1.405(7) .
C11 C12 1.488(8) .
C12 C17 1.397(7) .
C32 H32 0.9500 .
C32 C31 1.406(9) .
C32 C33 1.408(9) .
C26 H26 0.9500 .
C26 C30 1.390(8) .
C26 C27 1.407(8) .
C41 C36 1.404(7) .
C41 C42 1.486(7) .
C36 C37 1.409(8) .
C30 H30 0.9500 .
C30 C29 1.379(8) .
C31 H31 0.9500 .
C31 C35 1.398(8) .
C7 H7 0.9500 .
C7 C6 1.399(9) .
C7 C8 1.418(9) .
C14 H14 0.9500 .
C14 C15 1.408(8) .
C37 H37 0.9500 .
C37 C38 1.380(8) .
C9 H9 0.9500 .
C9 C8 1.380(8) .
C9 C10 1.421(8) .
C5 H5 0.9500 .
C5 C4 1.385(8) .
C5 C1 1.398(8) .
C38 H38 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.524(8) .
C6 H6 0.9500 .
C6 C10 1.401(8) .
C8 H8 0.9500 .
C29 H29 0.9500 .
C29 C28 1.414(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C50 1.570(9) .
C49 C48 1.524(10) .
C35 H35 0.9500 .
C35 C34 1.407(8) .
C3 H3 0.9500 .
C3 C2 1.388(9) .
C3 C4 1.424(8) .
C2 H2 0.9500 .
C2 C1 1.406(8) .
C33 H33 0.9500 .
C33 C34 1.396(8) .
C17 H17 0.9500 .
C17 C16 1.386(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C24 1.516(10) .
C4 H4 0.9500 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.497(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.535(8) .
C10 H10 0.9500 .
C16 H16 0.9500 .
C16 C15 1.371(10) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C1 H1 0.9500 .
C34 H34 0.9500 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C23 1.516(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C20 1.504(9) .
C27 H27 0.9500 .
C27 C28 1.383(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.499(11) .
C15 H15 0.9500 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.506(9) .
C45 C44 1.543(9) .
C28 H28 0.9500 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C52 1.507(10) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O8 C58 1.423(11) .
O8 C55 1.371(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C47 1.498(10) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.507(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 C53 1.488(11) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.455(14) .
C57 C56 1.461(13) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C55 1.438(15) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
