#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007270.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_7007270
loop_
_publ_author_name
'Kuhn, P.'
'Jeunesse, C.'
'Matt, D.'
'Harrowfield, J.'
'Ricard, L.'
_publ_section_title
;
 Phosphorus-phosphorus coupling in a diphosphine with a ten bond P...P
 separation.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3454
_journal_page_last               3457
_journal_paper_doi               10.1039/b602605b
_journal_year                    2006
_chemical_formula_sum            'C77.5 H83 Cl O5 P2'
_chemical_formula_weight         1191.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.8400(10)
_cell_angle_beta                 96.1300(10)
_cell_angle_gamma                90.9400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6370(10)
_cell_length_b                   15.2340(10)
_cell_length_c                   21.0830(10)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     3344.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24414
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         17257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0928P)²+0.2111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                11996
_reflns_number_total             17257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602605b.txt
_cod_data_source_block           calixp2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C77.50 H83 Cl O5 P2'
_cod_database_code               7007270
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.23757(4) 0.45183(3) 0.24036(2) 0.03075(12) Uani 1 1 d . . .
P2 P 0.70392(4) 0.32860(3) 0.23985(2) 0.02707(11) Uani 1 1 d . . .
O1 O 0.44083(11) 0.57394(7) 0.28067(5) 0.0253(2) Uani 1 1 d . . .
O2 O 0.33548(11) 0.64055(8) 0.16877(5) 0.0264(3) Uani 1 1 d . . .
O3 O 0.13283(12) 0.65460(9) 0.12978(6) 0.0390(3) Uani 1 1 d . . .
O4 O 0.60895(12) 0.62745(9) 0.17545(6) 0.0325(3) Uani 1 1 d . . .
H4 H 0.549(2) 0.6421(16) 0.1807(12) 0.049 Uiso 1 1 d . . .
O5 O 0.71520(11) 0.50445(7) 0.26780(5) 0.0268(3) Uani 1 1 d . . .
C1 C 0.61624(16) 0.54743(11) 0.38995(8) 0.0261(3) Uani 1 1 d . . .
H1A H 0.6026 0.4910 0.3585 0.031 Uiso 1 1 calc R . .
H1B H 0.6507 0.5328 0.4323 0.031 Uiso 1 1 calc R . .
C2 C 0.49121(15) 0.59237(11) 0.39671(7) 0.0249(3) Uani 1 1 d . . .
C3 C 0.45896(16) 0.62823(11) 0.45822(8) 0.0273(4) Uani 1 1 d . . .
H3 H 0.5118 0.6179 0.4953 0.033 Uiso 1 1 calc R . .
C4 C 0.35213(17) 0.67852(11) 0.46700(8) 0.0281(4) Uani 1 1 d . . .
C5 C 0.27680(16) 0.69221(11) 0.41162(8) 0.0282(4) Uani 1 1 d . . .
H5 H 0.2037 0.7266 0.4165 0.034 Uiso 1 1 calc R . .
C6 C 0.30414(15) 0.65759(11) 0.34946(8) 0.0260(3) Uani 1 1 d . . .
C7 C 0.41035(16) 0.60555(11) 0.34279(7) 0.0248(3) Uani 1 1 d . . .
C8 C 0.22248(16) 0.67930(12) 0.29092(8) 0.0270(3) Uani 1 1 d . . .
H8A H 0.2049 0.6243 0.2583 0.032 Uiso 1 1 calc R . .
H8B H 0.1407 0.7015 0.3042 0.032 Uiso 1 1 calc R . .
C9 C 0.28677(15) 0.74882(11) 0.26098(8) 0.0256(3) Uani 1 1 d . . .
C10 C 0.29788(16) 0.83666(12) 0.29331(8) 0.0302(4) Uani 1 1 d . . .
H10 H 0.2598 0.8517 0.3323 0.036 Uiso 1 1 calc R . .
C11 C 0.36216(17) 0.90305(12) 0.27108(9) 0.0335(4) Uani 1 1 d . A .
C12 C 0.41981(17) 0.87856(12) 0.21458(9) 0.0332(4) Uani 1 1 d . . .
H12 H 0.4665 0.9227 0.1991 0.040 Uiso 1 1 calc R . .
C13 C 0.41136(16) 0.79138(11) 0.17986(8) 0.0278(4) Uani 1 1 d . . .
C14 C 0.34114(15) 0.72872(11) 0.20356(8) 0.0252(3) Uani 1 1 d . . .
C15 C 0.47966(16) 0.76798(13) 0.11988(8) 0.0305(4) Uani 1 1 d . . .
H15A H 0.4592 0.8119 0.0910 0.037 Uiso 1 1 calc R . .
H15B H 0.4485 0.7085 0.0962 0.037 Uiso 1 1 calc R . .
C16 C 0.62233(16) 0.76700(11) 0.13554(8) 0.0271(4) Uani 1 1 d . . .
C17 C 0.70045(17) 0.83386(11) 0.12132(8) 0.0292(4) Uani 1 1 d . . .
H17 H 0.6626 0.8811 0.1029 0.035 Uiso 1 1 calc R . .
C18 C 0.83189(16) 0.83394(11) 0.13313(8) 0.0281(4) Uani 1 1 d . . .
C19 C 0.88384(16) 0.76468(11) 0.16201(8) 0.0279(4) Uani 1 1 d . . .
H19 H 0.9732 0.7635 0.1710 0.034 Uiso 1 1 calc R . .
C20 C 0.81039(16) 0.69808(11) 0.17789(8) 0.0265(3) Uani 1 1 d . . .
C21 C 0.67860(16) 0.69900(11) 0.16349(8) 0.0261(3) Uani 1 1 d . . .
C22 C 0.86744(16) 0.62772(12) 0.21408(8) 0.0288(4) Uani 1 1 d . . .
H22A H 0.9606 0.6298 0.2145 0.035 Uiso 1 1 calc R . .
H22B H 0.8349 0.5678 0.1920 0.035 Uiso 1 1 calc R . .
C23 C 0.83275(15) 0.64483(11) 0.28325(8) 0.0254(3) Uani 1 1 d . . .
C24 C 0.86741(16) 0.72616(11) 0.32313(8) 0.0279(4) Uani 1 1 d . . .
H24 H 0.9208 0.7668 0.3080 0.033 Uiso 1 1 calc R . .
C25 C 0.82745(16) 0.75049(11) 0.38400(8) 0.0282(4) Uani 1 1 d . . .
C26 C 0.74813(16) 0.69010(11) 0.40474(8) 0.0272(4) Uani 1 1 d . . .
H26 H 0.7184 0.7056 0.4460 0.033 Uiso 1 1 calc R . .
C27 C 0.71105(15) 0.60780(11) 0.36706(8) 0.0244(3) Uani 1 1 d . . .
C28 C 0.75617(15) 0.58526(11) 0.30687(8) 0.0250(3) Uani 1 1 d . . .
C29 C 0.41116(16) 0.48086(11) 0.25624(8) 0.0291(4) Uani 1 1 d . . .
H29A H 0.4500 0.4454 0.2879 0.035 Uiso 1 1 calc R . .
H29B H 0.4498 0.4635 0.2155 0.035 Uiso 1 1 calc R . .
C30 C 0.79602(17) 0.43225(11) 0.27734(8) 0.0288(4) Uani 1 1 d . . .
H30A H 0.8197 0.4329 0.3241 0.035 Uiso 1 1 calc R . .
H30B H 0.8742 0.4370 0.2564 0.035 Uiso 1 1 calc R . .
C31 C 0.22610(16) 0.61169(12) 0.13040(7) 0.0270(4) Uani 1 1 d . . .
C32 C 0.23920(17) 0.52349(11) 0.08930(7) 0.0284(4) Uani 1 1 d . . .
C33 C 0.35668(18) 0.48792(12) 0.07899(8) 0.0340(4) Uani 1 1 d . . .
H33 H 0.4322 0.5186 0.1001 0.041 Uiso 1 1 calc R . .
C34 C 0.3623(2) 0.40713(14) 0.03749(9) 0.0427(5) Uani 1 1 d . . .
H34 H 0.4420 0.3825 0.0302 0.051 Uiso 1 1 calc R . .
C35 C 0.2524(2) 0.36243(14) 0.00677(9) 0.0452(5) Uani 1 1 d . . .
H35 H 0.2568 0.3074 -0.0218 0.054 Uiso 1 1 calc R . .
C36 C 0.1363(2) 0.39761(14) 0.01760(10) 0.0453(5) Uani 1 1 d . . .
H36 H 0.0609 0.3665 -0.0033 0.054 Uiso 1 1 calc R . .
C37 C 0.12929(19) 0.47776(13) 0.05866(9) 0.0374(4) Uani 1 1 d . . .
H37 H 0.0492 0.5017 0.0660 0.045 Uiso 1 1 calc R . .
C38 C 0.31523(17) 0.71843(12) 0.53415(8) 0.0319(4) Uani 1 1 d . . .
C39 C 0.2942(2) 0.81857(13) 0.53779(10) 0.0444(5) Uani 1 1 d . . .
H39A H 0.3727 0.8486 0.5312 0.067 Uiso 1 1 calc R . .
H39B H 0.2694 0.8436 0.5804 0.067 Uiso 1 1 calc R . .
H39C H 0.2271 0.8274 0.5041 0.067 Uiso 1 1 calc R . .
C40 C 0.41784(19) 0.70707(14) 0.58864(9) 0.0394(4) Uani 1 1 d . . .
H40A H 0.4330 0.6435 0.5873 0.059 Uiso 1 1 calc R . .
H40B H 0.3899 0.7323 0.6305 0.059 Uiso 1 1 calc R . .
H40C H 0.4962 0.7381 0.5830 0.059 Uiso 1 1 calc R . .
C41 C 0.1930(2) 0.67111(16) 0.54449(10) 0.0464(5) Uani 1 1 d . . .
H41A H 0.1261 0.6791 0.5105 0.070 Uiso 1 1 calc R . .
H41B H 0.1676 0.6965 0.5869 0.070 Uiso 1 1 calc R . .
H41C H 0.2072 0.6074 0.5427 0.070 Uiso 1 1 calc R . .
C42 C 0.3707(2) 0.99958(13) 0.30720(11) 0.0450(5) Uani 1 1 d . . .
C43 C 0.2888(7) 1.0173(3) 0.3595(3) 0.087(2) Uani 0.650(6) 1 d P A 1
H43A H 0.3236 0.9900 0.3962 0.131 Uiso 0.650(6) 1 calc PR A 1
H43B H 0.2037 0.9919 0.3438 0.131 Uiso 0.650(6) 1 calc PR A 1
H43C H 0.2844 1.0818 0.3736 0.131 Uiso 0.650(6) 1 calc PR A 1
C44 C 0.5038(5) 1.0264(4) 0.3254(4) 0.104(3) Uani 0.650(6) 1 d P A 1
H44A H 0.5108 1.0896 0.3452 0.155 Uiso 0.650(6) 1 calc PR A 1
H44B H 0.5489 1.0170 0.2868 0.155 Uiso 0.650(6) 1 calc PR A 1
H44C H 0.5412 0.9906 0.3566 0.155 Uiso 0.650(6) 1 calc PR A 1
C45 C 0.3197(7) 1.0630(3) 0.2574(2) 0.091(2) Uani 0.650(6) 1 d P A 1
H45A H 0.3247 1.1251 0.2797 0.136 Uiso 0.650(6) 1 calc PR A 1
H45B H 0.2315 1.0459 0.2407 0.136 Uiso 0.650(6) 1 calc PR A 1
H45C H 0.3716 1.0567 0.2213 0.136 Uiso 0.650(6) 1 calc PR A 1
C43A C 0.2453(7) 1.0324(5) 0.3163(5) 0.058(3) Uani 0.350(6) 1 d P A 2
H43D H 0.1984 0.9907 0.3364 0.087 Uiso 0.350(6) 1 calc PR A 2
H43E H 0.2001 1.0376 0.2741 0.087 Uiso 0.350(6) 1 calc PR A 2
H43F H 0.2529 1.0910 0.3443 0.087 Uiso 0.350(6) 1 calc PR A 2
C44A C 0.4222(9) 0.9905(5) 0.3883(4) 0.073(3) Uani 0.350(6) 1 d P A 2
H44D H 0.5030 0.9606 0.3901 0.110 Uiso 0.350(6) 1 calc PR A 2
H44E H 0.3590 0.9557 0.4050 0.110 Uiso 0.350(6) 1 calc PR A 2
H44F H 0.4330 1.0502 0.4148 0.110 Uiso 0.350(6) 1 calc PR A 2
C45A C 0.4596(15) 1.0595(7) 0.2914(10) 0.133(8) Uani 0.350(6) 1 d P A 2
H45D H 0.4503 1.1191 0.3163 0.199 Uiso 0.350(6) 1 calc PR A 2
H45E H 0.4451 1.0617 0.2450 0.199 Uiso 0.350(6) 1 calc PR A 2
H45F H 0.5453 1.0396 0.3018 0.199 Uiso 0.350(6) 1 calc PR A 2
C46 C 0.91851(18) 0.90336(12) 0.11312(9) 0.0347(4) Uani 1 1 d . . .
C47 C 0.9844(3) 0.85888(17) 0.05675(13) 0.0697(8) Uani 1 1 d . . .
H47A H 0.9220 0.8413 0.0188 0.105 Uiso 1 1 calc R . .
H47B H 1.0261 0.8059 0.0680 0.105 Uiso 1 1 calc R . .
H47C H 1.0477 0.9006 0.0469 0.105 Uiso 1 1 calc R . .
C48 C 0.8479(3) 0.98235(17) 0.09516(17) 0.0739(8) Uani 1 1 d . . .
H48A H 0.7879 0.9627 0.0565 0.111 Uiso 1 1 calc R . .
H48B H 0.9082 1.0268 0.0862 0.111 Uiso 1 1 calc R . .
H48C H 0.8017 1.0088 0.1311 0.111 Uiso 1 1 calc R . .
C49 C 1.0203(3) 0.93928(19) 0.16902(13) 0.0722(8) Uani 1 1 d . . .
H49A H 1.0732 0.9851 0.1562 0.108 Uiso 1 1 calc R . .
H49B H 1.0730 0.8904 0.1794 0.108 Uiso 1 1 calc R . .
H49C H 0.9797 0.9653 0.2072 0.108 Uiso 1 1 calc R . .
C50 C 0.85868(19) 0.84362(12) 0.42510(9) 0.0371(4) Uani 1 1 d . . .
C51 C 0.9740(3) 0.88890(18) 0.40434(15) 0.0786(9) Uani 1 1 d . . .
H51A H 0.9532 0.9020 0.3606 0.118 Uiso 1 1 calc R . .
H51B H 1.0454 0.8490 0.4046 0.118 Uiso 1 1 calc R . .
H51C H 0.9970 0.9446 0.4346 0.118 Uiso 1 1 calc R . .
C52 C 0.7467(4) 0.8996(2) 0.4174(2) 0.1240(18) Uani 1 1 d . . .
H52A H 0.7646 0.9588 0.4440 0.186 Uiso 1 1 calc R . .
H52B H 0.6735 0.8715 0.4314 0.186 Uiso 1 1 calc R . .
H52C H 0.7285 0.9056 0.3718 0.186 Uiso 1 1 calc R . .
C53 C 0.8954(4) 0.83643(18) 0.49598(12) 0.0853(10) Uani 1 1 d . . .
H53A H 0.9224 0.8954 0.5207 0.128 Uiso 1 1 calc R . .
H53B H 0.9651 0.7955 0.4990 0.128 Uiso 1 1 calc R . .
H53C H 0.8224 0.8138 0.5138 0.128 Uiso 1 1 calc R . .
C54 C 0.20367(17) 0.42982(12) 0.32023(8) 0.0327(4) Uani 1 1 d . . .
C55 C 0.11476(18) 0.48113(13) 0.35200(9) 0.0380(4) Uani 1 1 d . . .
H55 H 0.0739 0.5260 0.3321 0.046 Uiso 1 1 calc R . .
C56 C 0.0846(2) 0.46798(15) 0.41219(10) 0.0478(5) Uani 1 1 d . . .
H56 H 0.0236 0.5035 0.4332 0.057 Uiso 1 1 calc R . .
C57 C 0.1453(2) 0.40152(16) 0.44188(10) 0.0478(5) Uani 1 1 d . . .
H57 H 0.1257 0.3918 0.4831 0.057 Uiso 1 1 calc R . .
C58 C 0.2326(2) 0.35130(16) 0.41054(10) 0.0464(5) Uani 1 1 d . . .
H58 H 0.2738 0.3066 0.4305 0.056 Uiso 1 1 calc R . .
C59 C 0.26242(19) 0.36409(14) 0.35029(9) 0.0392(4) Uani 1 1 d . . .
H59 H 0.3231 0.3280 0.3294 0.047 Uiso 1 1 calc R . .
C60 C 0.24178(18) 0.33875(12) 0.19466(8) 0.0342(4) Uani 1 1 d . . .
C61 C 0.3486(2) 0.29109(15) 0.18443(13) 0.0585(7) Uani 1 1 d . . .
H61 H 0.4288 0.3168 0.2033 0.070 Uiso 1 1 calc R . .
C62 C 0.3423(3) 0.20655(17) 0.14731(15) 0.0719(8) Uani 1 1 d . . .
H62 H 0.4176 0.1752 0.1407 0.086 Uiso 1 1 calc R . .
C63 C 0.2263(3) 0.16758(16) 0.11980(12) 0.0588(6) Uani 1 1 d . . .
H63 H 0.2213 0.1094 0.0945 0.071 Uiso 1 1 calc R . .
C64 C 0.1188(2) 0.21398(16) 0.12950(12) 0.0568(6) Uani 1 1 d . . .
H64 H 0.0387 0.1874 0.1114 0.068 Uiso 1 1 calc R . .
C65 C 0.1258(2) 0.29950(15) 0.16552(10) 0.0459(5) Uani 1 1 d . . .
H65 H 0.0507 0.3317 0.1704 0.055 Uiso 1 1 calc R . .
C66 C 0.73425(16) 0.31985(12) 0.15510(8) 0.0295(4) Uani 1 1 d . . .
C67 C 0.7667(2) 0.24055(14) 0.11879(9) 0.0468(5) Uani 1 1 d . . .
H67 H 0.7780 0.1893 0.1386 0.056 Uiso 1 1 calc R . .
C68 C 0.7831(3) 0.23520(17) 0.05357(10) 0.0595(7) Uani 1 1 d . . .
H68 H 0.8037 0.1802 0.0289 0.071 Uiso 1 1 calc R . .
C69 C 0.7695(2) 0.30943(17) 0.02498(10) 0.0519(6) Uani 1 1 d . . .
H69 H 0.7831 0.3062 -0.0191 0.062 Uiso 1 1 calc R . .
C70 C 0.7360(2) 0.38880(16) 0.06021(10) 0.0489(5) Uani 1 1 d . . .
H70 H 0.7269 0.4401 0.0403 0.059 Uiso 1 1 calc R . .
C71 C 0.7155(2) 0.39380(14) 0.12458(9) 0.0412(5) Uani 1 1 d . . .
H71 H 0.6885 0.4478 0.1480 0.049 Uiso 1 1 calc R . .
C72 C 0.80449(17) 0.24369(11) 0.26742(8) 0.0279(4) Uani 1 1 d . . .
C73 C 0.93265(18) 0.25610(13) 0.29030(9) 0.0372(4) Uani 1 1 d . . .
H73 H 0.9745 0.3116 0.2902 0.045 Uiso 1 1 calc R . .
C74 C 0.9993(2) 0.18885(14) 0.31301(10) 0.0467(5) Uani 1 1 d . . .
H74 H 1.0865 0.1985 0.3286 0.056 Uiso 1 1 calc R . .
C75 C 0.9403(2) 0.10797(14) 0.31326(10) 0.0469(5) Uani 1 1 d . . .
H75 H 0.9864 0.0619 0.3293 0.056 Uiso 1 1 calc R . .
C76 C 0.8147(2) 0.09402(14) 0.29027(11) 0.0494(5) Uani 1 1 d . . .
H76 H 0.7743 0.0378 0.2898 0.059 Uiso 1 1 calc R . .
C77 C 0.74670(19) 0.16110(13) 0.26781(10) 0.0396(4) Uani 1 1 d . . .
H77 H 0.6595 0.1508 0.2525 0.048 Uiso 1 1 calc R . .
C78 C 0.4871(6) 0.9309(4) -0.0226(3) 0.0751(16) Uani 0.50 1 d P . .
H78A H 0.5448 0.8827 -0.0146 0.090 Uiso 0.50 1 calc PR . .
H78B H 0.4128 0.9045 -0.0525 0.090 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.43641(12) 0.98943(7) 0.05480(6) 0.1215(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C60 P1 C54 101.57(8) . . ?
C60 P1 C29 99.92(8) . . ?
C54 P1 C29 101.11(8) . . ?
C60 P1 O4 105.68(6) . . ?
C54 P1 O4 130.62(6) . . ?
C29 P1 O4 34.35(6) . . ?
C60 P1 P2 67.02(6) . . ?
C54 P1 P2 98.86(6) . . ?
C29 P1 P2 34.01(5) . . ?
O4 P1 P2 57.542(17) . . ?
C72 P2 C66 102.26(8) . . ?
C72 P2 C30 101.53(8) . . ?
C66 P2 C30 101.09(8) . . ?
C72 P2 O4 155.58(6) . . ?
C66 P2 O4 73.18(6) . . ?
C30 P2 O4 57.33(6) . . ?
C72 P2 P1 142.79(6) . . ?
C66 P2 P1 103.40(6) . . ?
C30 P2 P1 99.48(6) . . ?
O4 P2 P1 59.577(16) . . ?
C7 O1 C29 115.87(12) . . ?
C7 O1 O4 140.56(9) . . ?
C29 O1 O4 102.22(9) . . ?
C31 O2 C14 117.51(13) . . ?
C31 O2 H4 147.2(6) . . ?
C14 O2 H4 88.9(6) . . ?
C31 O2 O4 142.32(10) . . ?
C14 O2 O4 94.04(9) . . ?
H4 O2 O4 5.3(6) . . ?
C21 O4 O2 117.97(10) . . ?
C21 O4 O5 122.21(10) . . ?
O2 O4 O5 113.20(5) . . ?
C21 O4 O1 140.48(10) . . ?
O2 O4 O1 55.51(4) . . ?
O5 O4 O1 60.21(4) . . ?
C21 O4 P2 136.30(10) . . ?
O2 O4 P2 105.69(4) . . ?
O5 O4 P2 25.53(2) . . ?
O1 O4 P2 65.36(3) . . ?
C21 O4 P1 159.16(10) . . ?
O2 O4 P1 43.49(3) . . ?
O5 O4 P1 71.15(3) . . ?
O1 O4 P1 28.14(2) . . ?
P2 O4 P1 62.881(18) . . ?
C21 O4 H4 107(2) . . ?
O2 O4 H4 17(2) . . ?
O5 O4 H4 114(2) . . ?
O1 O4 H4 54(2) . . ?
P2 O4 H4 114(2) . . ?
P1 O4 H4 52(2) . . ?
C28 O5 C30 113.44(12) . . ?
C28 O5 O4 82.54(8) . . ?
C30 O5 O4 147.09(10) . . ?
C2 C1 C27 110.85(13) . . ?
C2 C1 H1A 109.5 . . ?
C27 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C27 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C7 C2 C3 118.17(16) . . ?
C7 C2 C1 121.78(14) . . ?
C3 C2 C1 119.85(14) . . ?
C4 C3 C2 122.28(15) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.30(15) . . ?
C5 C4 C38 119.69(16) . . ?
C3 C4 C38 123.01(15) . . ?
C6 C5 C4 122.70(16) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 118.21(15) . . ?
C5 C6 C8 120.18(15) . . ?
C7 C6 C8 121.57(14) . . ?
O1 C7 C2 120.21(15) . . ?
O1 C7 C6 118.27(14) . . ?
C2 C7 C6 121.24(14) . . ?
C9 C8 C6 111.39(13) . . ?
C9 C8 H8A 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 117.59(15) . . ?
C14 C9 C8 123.02(15) . . ?
C10 C9 C8 119.33(15) . . ?
C11 C10 C9 122.78(16) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C12 117.37(16) . . ?
C10 C11 C42 121.52(17) . . ?
C12 C11 C42 121.11(17) . . ?
C11 C12 C13 122.37(16) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 117.25(15) . . ?
C14 C13 C15 122.73(15) . . ?
C12 C13 C15 120.01(16) . . ?
C9 C14 C13 122.53(15) . . ?
C9 C14 O2 120.62(15) . . ?
C13 C14 O2 116.68(14) . . ?
C13 C15 C16 112.85(14) . . ?
C13 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C13 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C21 C16 C17 118.28(15) . . ?
C21 C16 C15 121.00(15) . . ?
C17 C16 C15 120.72(15) . . ?
C18 C17 C16 122.48(16) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 117.05(16) . . ?
C17 C18 C46 122.69(16) . . ?
C19 C18 C46 120.20(15) . . ?
C20 C19 C18 122.50(16) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.68(16) . . ?
C19 C20 C22 121.79(15) . . ?
C21 C20 C22 119.42(15) . . ?
O4 C21 C16 122.00(15) . . ?
O4 C21 C20 116.95(15) . . ?
C16 C21 C20 120.98(15) . . ?
C20 C22 C23 109.44(14) . . ?
C20 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C20 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C28 117.72(15) . . ?
C24 C23 C22 119.63(15) . . ?
C28 C23 C22 122.36(14) . . ?
C25 C24 C23 122.94(16) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 117.33(15) . . ?
C24 C25 C50 121.97(16) . . ?
C26 C25 C50 120.47(15) . . ?
C27 C26 C25 122.14(15) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 118.51(15) . . ?
C26 C27 C1 119.82(14) . . ?
C28 C27 C1 121.55(14) . . ?
O5 C28 C27 118.71(14) . . ?
O5 C28 C23 119.79(14) . . ?
C27 C28 C23 121.30(14) . . ?
O1 C29 P1 114.15(11) . . ?
O1 C29 H29A 108.7 . . ?
P1 C29 H29A 108.7 . . ?
O1 C29 H29B 108.7 . . ?
P1 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
O5 C30 P2 106.15(11) . . ?
O5 C30 H30A 110.5 . . ?
P2 C30 H30A 110.5 . . ?
O5 C30 H30B 110.5 . . ?
P2 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
O3 C31 O2 122.80(15) . . ?
O3 C31 C32 125.23(15) . . ?
O2 C31 C32 111.95(14) . . ?
C37 C32 C33 119.94(16) . . ?
C37 C32 C31 117.68(16) . . ?
C33 C32 C31 122.33(15) . . ?
C34 C33 C32 119.35(17) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.09(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.23(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 120.08(19) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C41 C38 C40 108.71(16) . . ?
C41 C38 C39 109.74(17) . . ?
C40 C38 C39 108.00(15) . . ?
C41 C38 C4 108.52(14) . . ?
C40 C38 C4 112.13(15) . . ?
C39 C38 C4 109.72(15) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45A C42 C43A 116.9(7) . . ?
C45A C42 C44 41.9(8) . . ?
C43A C42 C44 140.4(4) . . ?
C45A C42 C43 126.7(5) . . ?
C43A C42 C43 41.8(4) . . ?
C44 C42 C43 115.5(5) . . ?
C45A C42 C11 118.9(5) . . ?
C43A C42 C11 110.6(3) . . ?
C44 C42 C11 108.7(3) . . ?
C43 C42 C11 114.3(2) . . ?
C45A C42 C45 63.2(9) . . ?
C43A C42 C45 65.9(5) . . ?
C44 C42 C45 105.0(4) . . ?
C43 C42 C45 104.2(4) . . ?
C11 C42 C45 108.4(2) . . ?
C45A C42 C44A 104.3(10) . . ?
C43A C42 C44A 98.7(6) . . ?
C44 C42 C44A 67.6(5) . . ?
C43 C42 C44A 57.1(5) . . ?
C11 C42 C44A 104.2(3) . . ?
C45 C42 C44A 147.2(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C42 C45A H45D 109.5 . . ?
C42 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C42 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C47 C46 C48 110.0(2) . . ?
C47 C46 C49 107.9(2) . . ?
C48 C46 C49 107.2(2) . . ?
C47 C46 C18 108.72(16) . . ?
C48 C46 C18 112.71(17) . . ?
C49 C46 C18 110.20(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 C53 111.5(3) . . ?
C52 C50 C51 109.3(3) . . ?
C53 C50 C51 105.2(2) . . ?
C52 C50 C25 108.48(18) . . ?
C53 C50 C25 110.54(16) . . ?
C51 C50 C25 111.81(17) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 118.41(18) . . ?
C55 C54 P1 118.30(15) . . ?
C59 C54 P1 123.28(15) . . ?
C56 C55 C54 121.3(2) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 119.5(2) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C56 119.05(19) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 121.5(2) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C54 120.2(2) . . ?
C58 C59 H59 119.9 . . ?
C54 C59 H59 119.9 . . ?
C61 C60 C65 117.69(18) . . ?
C61 C60 P1 125.97(15) . . ?
C65 C60 P1 116.28(16) . . ?
C60 C61 C62 121.6(2) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C61 C62 C63 120.1(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 119.1(2) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C63 C64 C65 120.7(2) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C60 120.8(2) . . ?
C64 C65 H65 119.6 . . ?
C60 C65 H65 119.6 . . ?
C67 C66 C71 118.58(17) . . ?
C67 C66 P2 122.22(14) . . ?
C71 C66 P2 119.04(14) . . ?
C66 C67 C68 120.7(2) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C69 C68 C67 120.0(2) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 120.12(19) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C71 120.2(2) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C66 120.35(19) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
C77 C72 C73 117.86(17) . . ?
C77 C72 P2 116.86(14) . . ?
C73 C72 P2 125.23(14) . . ?
C74 C73 C72 120.88(18) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 120.34(19) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 119.71(19) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 120.49(19) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C72 120.71(19) . . ?
C76 C77 H77 119.6 . . ?
C72 C77 H77 119.6 . . ?
Cl1 C78 Cl1 106.0(3) 2_675 . ?
Cl1 C78 H78A 110.5 2_675 . ?
Cl1 C78 H78A 110.5 . . ?
Cl1 C78 H78B 110.5 2_675 . ?
Cl1 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
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
P1 C60 1.8283(19) . ?
P1 C54 1.8429(19) . ?
P1 C29 1.8729(18) . ?
P1 O4 5.1668(14) . ?
P1 P2 5.3331(8) . ?
P2 C72 1.8235(18) . ?
P2 C66 1.8324(18) . ?
P2 C30 1.8534(17) . ?
P2 O4 5.0558(14) . ?
O1 C7 1.3900(18) . ?
O1 C29 1.4410(19) . ?
O1 O4 3.1940(17) . ?
O2 C31 1.3646(19) . ?
O2 C14 1.4131(19) . ?
O2 H4 2.26(2) . ?
O2 O4 2.9091(17) . ?
O3 C31 1.197(2) . ?
O4 C21 1.381(2) . ?
O4 O5 3.0700(17) . ?
O4 H4 0.69(2) . ?
O5 C28 1.3939(18) . ?
O5 C30 1.435(2) . ?
C1 C2 1.515(2) . ?
C1 C27 1.524(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.395(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C38 1.536(2) . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(2) . ?
C6 C8 1.519(2) . ?
C8 C9 1.512(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.387(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 C42 1.533(2) . ?
C12 C13 1.399(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C15 1.518(2) . ?
C15 C16 1.519(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.390(2) . ?
C16 C17 1.395(2) . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(2) . ?
C18 C46 1.533(2) . ?
C19 C20 1.378(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(2) . ?
C20 C22 1.517(2) . ?
C22 C23 1.523(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.393(2) . ?
C23 C28 1.397(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 C50 1.542(2) . ?
C26 C27 1.391(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.487(2) . ?
C32 C37 1.388(3) . ?
C32 C33 1.394(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C41 1.530(3) . ?
C38 C40 1.532(3) . ?
C38 C39 1.536(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C45A 1.408(10) . ?
C42 C43A 1.452(7) . ?
C42 C44 1.460(5) . ?
C42 C43 1.470(5) . ?
C42 C45 1.604(5) . ?
C42 C44A 1.768(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46 C47 1.510(3) . ?
C46 C48 1.510(3) . ?
C46 C49 1.532(3) . ?
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 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.487(4) . ?
C50 C53 1.527(3) . ?
C50 C51 1.537(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.391(3) . ?
C54 C59 1.396(3) . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.366(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.375(3) . ?
C60 C65 1.395(3) . ?
C61 C62 1.385(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.385(3) . ?
C66 C71 1.397(3) . ?
C67 C68 1.393(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.372(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(3) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C77 1.393(3) . ?
C72 C73 1.395(3) . ?
C73 C74 1.379(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.372(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 Cl1 1.722(6) 2_675 ?
C78 Cl1 1.859(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
