#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:11:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178639 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/50/4075015.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_4075015
loop_
_publ_author_name
'Fernández, Julio'
'Forniés, Juan'
'Gil, Belén'
'Gómez, Julio'
'Lalinde, Elena'
'Moreno, M. Teresa'
_publ_section_title
;
 Synthesis, Structures, and Luminescence Behavior of Mixed Metal Alkynyl
 Platinum−Cadmium Complexes§
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2274
_journal_paper_doi               10.1021/om051094u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C77 H68 Cd Cl2 F10 O3 P2 Pt'
_chemical_formula_weight         1671.64
_chemical_name_common            'Compound 2c.3Me2CO'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.3740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2846(3)
_cell_length_b                   18.2625(3)
_cell_length_c                   19.0400(3)
_cell_measurement_reflns_used    8885
_cell_measurement_temperature    223.0(10)
_cell_volume                     7322.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223.0(10)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0176174
_diffrn_orient_matrix_UB_12      -0.0184348
_diffrn_orient_matrix_UB_13      -0.042587
_diffrn_orient_matrix_UB_21      0.0434811
_diffrn_orient_matrix_UB_22      -0.0012568
_diffrn_orient_matrix_UB_23      0.0281608
_diffrn_orient_matrix_UB_31      -0.007361
_diffrn_orient_matrix_UB_32      -0.0515452
_diffrn_orient_matrix_UB_33      0.0145443
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8788
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.065
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+17.6411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.09
_reflns_number_gt                7240
_reflns_number_total             8788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051094usi20051226_062846.cif
_cod_data_source_block           complex2c.3Me2CO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4075015
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Pt1 Pt 0.5 0.666789(10) 0.75 0.03104(7) Uani 1 2 d S
Cd1 Cd 0.5 0.847476(18) 0.75 0.03499(9) Uani 1 2 d S
Cl1 Cl 0.41338(5) 0.91361(5) 0.79084(6) 0.0532(3) Uani 1 1 d .
C1 C 0.53228(16) 0.74251(17) 0.8226(2) 0.0326(7) Uani 1 1 d .
C2 C 0.55491(17) 0.7892(2) 0.8648(2) 0.0382(8) Uani 1 1 d .
C3 C 0.58595(18) 0.83814(19) 0.9188(2) 0.0373(8) Uani 1 1 d .
C4 C 0.5533(2) 0.8952(2) 0.9460(2) 0.0520(10) Uani 1 1 d .
H4 H 0.5107 0.9029 0.9285 0.062 Uiso 1 1 calc R
C5 C 0.5831(2) 0.9404(3) 0.9983(3) 0.0577(11) Uani 1 1 d .
H5 H 0.5603 0.9785 1.0149 0.069 Uiso 1 1 calc R
C6 C 0.6463(2) 0.9305(3) 1.0270(2) 0.0547(11) Uani 1 1 d .
C7 C 0.6788(2) 0.8741(3) 0.9995(2) 0.0555(11) Uani 1 1 d .
H7 H 0.7213 0.8665 1.0176 0.067 Uiso 1 1 calc R
C8 C 0.64999(19) 0.8288(2) 0.9462(2) 0.0488(10) Uani 1 1 d .
H8 H 0.6734 0.7919 0.9285 0.059 Uiso 1 1 calc R
C9 C 0.6779(3) 0.9788(4) 1.0854(3) 0.0828(17) Uani 1 1 d .
H9A H 0.6462 1.004 1.1071 0.124 Uiso 1 1 calc R
H9B H 0.7043 1.0138 1.0661 0.124 Uiso 1 1 calc R
H9C H 0.7035 0.9494 1.1203 0.124 Uiso 1 1 calc R
C10 C 0.52581(18) 0.58735(18) 0.8248(2) 0.0359(8) Uani 1 1 d .
C11 C 0.5870(2) 0.5747(2) 0.8581(2) 0.0498(10) Uani 1 1 d .
C12 C 0.6037(2) 0.5217(3) 0.9098(3) 0.0618(12) Uani 1 1 d .
C13 C 0.5577(3) 0.4777(3) 0.9300(3) 0.0715(15) Uani 1 1 d .
C14 C 0.4964(3) 0.4879(3) 0.8993(3) 0.0668(14) Uani 1 1 d .
C15 C 0.4818(2) 0.5422(2) 0.8488(2) 0.0471(10) Uani 1 1 d .
C16 C 0.67011(19) 0.2603(2) 0.2467(2) 0.0445(9) Uani 1 1 d .
H16A H 0.6349 0.2935 0.2381 0.067 Uiso 1 1 calc R
H16B H 0.6979 0.2754 0.2884 0.067 Uiso 1 1 calc R
H16C H 0.6548 0.2118 0.2535 0.067 Uiso 1 1 calc R
C17 C 0.77758(17) 0.1976(2) 0.1879(2) 0.0395(8) Uani 1 1 d .
C18 C 0.7675(2) 0.1281(2) 0.2140(3) 0.0586(12) Uani 1 1 d .
H18 H 0.727 0.1141 0.2215 0.07 Uiso 1 1 calc R
C19 C 0.8175(3) 0.0798(3) 0.2286(3) 0.0716(15) Uani 1 1 d .
H19 H 0.8107 0.0334 0.2462 0.086 Uiso 1 1 calc R
C20 C 0.8771(2) 0.1001(3) 0.2172(3) 0.0666(13) Uani 1 1 d .
H20 H 0.9108 0.0676 0.2277 0.08 Uiso 1 1 calc R
C21 C 0.8873(2) 0.1674(3) 0.1907(4) 0.0809(18) Uani 1 1 d .
H21 H 0.9278 0.1805 0.1826 0.097 Uiso 1 1 calc R
C22 C 0.8378(2) 0.2165(3) 0.1757(3) 0.0646(14) Uani 1 1 d .
H22 H 0.8451 0.2625 0.1574 0.077 Uiso 1 1 calc R
C23 C 0.65907(17) 0.2367(2) 0.0945(2) 0.0381(8) Uani 1 1 d .
C24 C 0.59869(19) 0.2674(2) 0.0836(2) 0.0500(10) Uani 1 1 d .
H24 H 0.586 0.2984 0.1177 0.06 Uiso 1 1 calc R
C25 C 0.5580(2) 0.2522(3) 0.0231(3) 0.0593(12) Uani 1 1 d .
H25 H 0.5179 0.2734 0.0157 0.071 Uiso 1 1 calc R
C26 C 0.5759(2) 0.2059(3) -0.0269(3) 0.0719(15) Uani 1 1 d .
H26 H 0.5482 0.1962 -0.0682 0.086 Uiso 1 1 calc R
C27 C 0.6349(3) 0.1737(3) -0.0161(3) 0.0790(17) Uani 1 1 d .
H27 H 0.6464 0.1412 -0.0496 0.095 Uiso 1 1 calc R
C28 C 0.6771(2) 0.1894(3) 0.0442(2) 0.0576(11) Uani 1 1 d .
H28 H 0.7174 0.1684 0.051 0.069 Uiso 1 1 calc R
C29 C 0.74209(18) 0.3513(2) 0.1612(2) 0.0410(9) Uani 1 1 d .
C30 C 0.7257(2) 0.3906(2) 0.0996(2) 0.0496(10) Uani 1 1 d .
H30 H 0.6977 0.3709 0.0623 0.059 Uiso 1 1 calc R
C31 C 0.7513(2) 0.4597(2) 0.0932(3) 0.0596(12) Uani 1 1 d .
H31 H 0.7402 0.4862 0.0515 0.072 Uiso 1 1 calc R
C32 C 0.7924(2) 0.4894(3) 0.1474(3) 0.0625(12) Uani 1 1 d .
H32 H 0.8098 0.5355 0.1423 0.075 Uiso 1 1 calc R
C33 C 0.8081(2) 0.4514(3) 0.2092(3) 0.0660(13) Uani 1 1 d .
H33 H 0.8356 0.472 0.2464 0.079 Uiso 1 1 calc R
C34 C 0.7831(2) 0.3824(2) 0.2167(3) 0.0581(12) Uani 1 1 d .
H34 H 0.7938 0.3567 0.2589 0.07 Uiso 1 1 calc R
C35 C 0.8438(3) 0.2292(3) 0.3883(3) 0.0726(15) Uani 1 1 d .
C36 C 0.8377(4) 0.1659(4) 0.4329(6) 0.150(4) Uani 1 1 d .
H36A H 0.8634 0.1728 0.4782 0.224 Uiso 1 1 calc R
H36B H 0.8516 0.1229 0.4105 0.224 Uiso 1 1 calc R
H36C H 0.7941 0.1602 0.4394 0.224 Uiso 1 1 calc R
C37 C 0.9082(3) 0.2524(4) 0.3811(4) 0.105(2) Uani 1 1 d .
H37A H 0.9066 0.2879 0.3436 0.157 Uiso 1 1 calc R
H37B H 0.9325 0.2108 0.37 0.157 Uiso 1 1 calc R
H37C H 0.9279 0.2739 0.4249 0.157 Uiso 1 1 calc R
C100 C 0.5187(5) 1.0780(6) 0.8137(7) 0.187(6) Uani 1 1 d .
H10A H 0.5305 1.1115 0.8522 0.281 Uiso 1 1 calc R
H10B H 0.5542 1.0473 0.8081 0.281 Uiso 1 1 calc R
H10C H 0.4839 1.0482 0.8236 0.281 Uiso 1 1 calc R
C101 C 0.5 1.1181(7) 0.75 0.253(18) Uani 1 2 d S
F11 F 0.63570(11) 0.61441(16) 0.84106(17) 0.0748(9) Uani 1 1 d .
F12 F 0.66437(16) 0.5123(2) 0.9393(2) 0.1029(12) Uani 1 1 d .
F13 F 0.5728(2) 0.42534(19) 0.9790(2) 0.1127(14) Uani 1 1 d .
F14 F 0.4500(2) 0.44525(19) 0.9192(2) 0.1086(13) Uani 1 1 d .
F15 F 0.41889(13) 0.55016(16) 0.82201(16) 0.0725(8) Uani 1 1 d .
P1 P 0.71225(4) 0.26088(5) 0.17269(5) 0.0353(2) Uani 1 1 d .
O1 O 0.7975(2) 0.2612(3) 0.3588(3) 0.1173(19) Uani 1 1 d .
O2 O 0.5 1.1815(5) 0.75 0.52(2) Uani 1 2 d S
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
C1 Pt1 C1 92.78(19) . 2_656
C1 Pt1 C10 175.54(14) . 2_656
C1 Pt1 C10 88.78(14) 2_656 2_656
C1 Pt1 C10 88.78(14) . .
C1 Pt1 C10 175.54(14) 2_656 .
C10 Pt1 C10 90.0(2) 2_656 .
C1 Pt1 Cd1 46.39(9) . .
C1 Pt1 Cd1 46.39(10) 2_656 .
C10 Pt1 Cd1 135.02(10) 2_656 .
C10 Pt1 Cd1 135.02(10) . .
C1 Cd1 C1 74.27(17) 2_656 .
C1 Cd1 Cl1 112.31(9) 2_656 2_656
C1 Cd1 Cl1 114.49(9) . 2_656
C1 Cd1 Cl1 114.49(9) 2_656 .
C1 Cd1 Cl1 112.31(9) . .
Cl1 Cd1 Cl1 120.25(5) 2_656 .
C1 Cd1 C2 28.31(12) 2_656 2_656
C1 Cd1 C2 102.52(12) . 2_656
Cl1 Cd1 C2 101.96(9) 2_656 2_656
Cl1 Cd1 C2 101.97(9) . 2_656
C1 Cd1 C2 102.52(12) 2_656 .
C1 Cd1 C2 28.31(12) . .
Cl1 Cd1 C2 101.97(9) 2_656 .
Cl1 Cd1 C2 101.96(9) . .
C2 Cd1 C2 130.81(17) 2_656 .
C1 Cd1 Pt1 37.13(9) 2_656 .
C1 Cd1 Pt1 37.13(9) . .
Cl1 Cd1 Pt1 119.87(3) 2_656 .
Cl1 Cd1 Pt1 119.87(3) . .
C2 Cd1 Pt1 65.41(8) 2_656 .
C2 Cd1 Pt1 65.41(8) . .
C2 C1 Pt1 176.3(3) . .
C2 C1 Cd1 82.8(2) . .
Pt1 C1 Cd1 96.48(14) . .
C1 C2 C3 173.7(4) . .
C1 C2 Cd1 68.9(2) . .
C3 C2 Cd1 117.1(2) . .
C4 C3 C8 117.7(4) . .
C4 C3 C2 121.7(4) . .
C8 C3 C2 120.7(3) . .
C5 C4 C3 121.0(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 121.7(4) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 117.1(4) . .
C7 C6 C9 121.5(5) . .
C5 C6 C9 121.4(4) . .
C8 C7 C6 122.0(4) . .
C8 C7 H7 119 . .
C6 C7 H7 119 . .
C7 C8 C3 120.4(4) . .
C7 C8 H8 119.8 . .
C3 C8 H8 119.8 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 112.9(4) . .
C15 C10 Pt1 121.9(3) . .
C11 C10 Pt1 125.2(3) . .
F11 C11 C10 120.5(3) . .
F11 C11 C12 115.0(4) . .
C10 C11 C12 124.6(4) . .
F12 C12 C13 119.5(4) . .
F12 C12 C11 121.1(5) . .
C13 C12 C11 119.4(5) . .
F13 C13 C14 120.8(5) . .
F13 C13 C12 120.5(6) . .
C14 C13 C12 118.7(4) . .
F14 C14 C13 119.6(5) . .
F14 C14 C15 120.5(5) . .
C13 C14 C15 119.9(4) . .
F15 C15 C10 119.3(4) . .
F15 C15 C14 116.3(4) . .
C10 C15 C14 124.4(4) . .
P1 C16 H16A 109.5 . .
P1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
P1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 118.9(4) . .
C22 C17 P1 121.8(3) . .
C18 C17 P1 119.2(3) . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 120 . .
C17 C18 H18 120 . .
C20 C19 C18 120.0(5) . .
C20 C19 H19 120 . .
C18 C19 H19 120 . .
C21 C20 C19 120.4(4) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.4(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C17 C22 C21 120.1(5) . .
C17 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C28 C23 C24 119.5(4) . .
C28 C23 P1 121.6(3) . .
C24 C23 P1 118.9(3) . .
C25 C24 C23 120.2(4) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.3(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 120.1(5) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C26 C27 C28 120.4(5) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C23 119.4(4) . .
C27 C28 H28 120.3 . .
C23 C28 H28 120.3 . .
C30 C29 C34 119.2(4) . .
C30 C29 P1 122.3(3) . .
C34 C29 P1 118.5(3) . .
C29 C30 C31 119.7(4) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C32 C31 C30 120.9(5) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C33 C32 C31 119.9(4) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 120.2(5) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C29 120.2(4) . .
C33 C34 H34 119.9 . .
C29 C34 H34 119.9 . .
O1 C35 C36 121.3(7) . .
O1 C35 C37 121.9(7) . .
C36 C35 C37 116.8(6) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C101 C100 H10A 109.5 . .
C101 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C101 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O2 C101 C100 121.0(6) . 2_656
O2 C101 C100 121.0(6) . .
C100 C101 C100 118.0(11) 2_656 .
C16 P1 C23 109.07(19) . .
C16 P1 C29 109.31(19) . .
C23 P1 C29 108.55(19) . .
C16 P1 C17 109.69(19) . .
C23 P1 C17 110.81(18) . .
C29 P1 C17 109.38(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.005(4) .
Pt1 C1 2.005(4) 2_656
Pt1 C10 2.051(4) 2_656
Pt1 C10 2.051(4) .
Pt1 Cd1 3.2998(4) .
Cd1 C1 2.405(3) 2_656
Cd1 C1 2.405(3) .
Cd1 Cl1 2.4250(10) 2_656
Cd1 Cl1 2.4250(10) .
Cd1 C2 2.556(4) 2_656
Cd1 C2 2.556(4) .
C1 C2 1.222(5) .
C2 C3 1.446(5) .
C3 C4 1.394(5) .
C3 C8 1.397(6) .
C4 C5 1.374(6) .
C4 H4 0.93 .
C5 C6 1.387(6) .
C5 H5 0.93 .
C6 C7 1.385(6) .
C6 C9 1.500(6) .
C7 C8 1.381(6) .
C7 H7 0.93 .
C8 H8 0.93 .
C9 H9A 0.96 .
C9 H9B 0.96 .
C9 H9C 0.96 .
C10 C15 1.375(5) .
C10 C11 1.384(6) .
C11 F11 1.343(5) .
C11 C12 1.388(6) .
C12 F12 1.342(6) .
C12 C13 1.363(7) .
C13 F13 1.343(5) .
C13 C14 1.363(8) .
C14 F14 1.355(5) .
C14 C15 1.385(6) .
C15 F15 1.370(5) .
C16 P1 1.777(4) .
C16 H16A 0.96 .
C16 H16B 0.96 .
C16 H16C 0.96 .
C17 C22 1.378(6) .
C17 C18 1.391(6) .
C17 P1 1.799(4) .
C18 C19 1.378(6) .
C18 H18 0.93 .
C19 C20 1.368(7) .
C19 H19 0.93 .
C20 C21 1.358(7) .
C20 H20 0.93 .
C21 C22 1.382(7) .
C21 H21 0.93 .
C22 H22 0.93 .
C23 C28 1.385(6) .
C23 C24 1.390(6) .
C23 P1 1.789(4) .
C24 C25 1.366(6) .
C24 H24 0.93 .
C25 C26 1.368(7) .
C25 H25 0.93 .
C26 C27 1.373(7) .
C26 H26 0.93 .
C27 C28 1.382(7) .
C27 H27 0.93 .
C28 H28 0.93 .
C29 C30 1.376(6) .
C29 C34 1.390(6) .
C29 P1 1.795(4) .
C30 C31 1.386(6) .
C30 H30 0.93 .
C31 C32 1.365(7) .
C31 H31 0.93 .
C32 C33 1.365(7) .
C32 H32 0.93 .
C33 C34 1.383(6) .
C33 H33 0.93 .
C34 H34 0.93 .
C35 O1 1.211(7) .
C35 C36 1.450(9) .
C35 C37 1.462(8) .
C36 H36A 0.96 .
C36 H36B 0.96 .
C36 H36C 0.96 .
C37 H37A 0.96 .
C37 H37B 0.96 .
C37 H37C 0.96 .
C100 C101 1.422(14) .
C100 H10A 0.96 .
C100 H10B 0.96 .
C100 H10C 0.96 .
C101 O2 1.158(14) .
C101 C100 1.422(14) 2_656
