# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_is1110
_database_code_depnum_ccdc_archive 'CCDC 1420749'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H37 P5 S'
_chemical_formula_sum            'C20 H37 P5 S'
_chemical_formula_weight         464.40
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2318(15)
_cell_length_b                   21.181(3)
_cell_length_c                   22.531(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.198(3)
_cell_angle_gamma                90
_cell_volume                     4772.7(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0787 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.9325.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44054
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8532
_reflns_number_total             10521
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         2.023
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+7.0247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P5-H5 = P10-H10
 1.2 with sigma of 0.03
 C10-C12A
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C11A \\sim C12A \\sim C13A: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
4. Same fragment restrains
{C21, C22, C23} sigma for 1-2: 0.02, 1-3: 0.04
as
{C11, C12, C13}
{C21, C22, C23} sigma for 1-2: 0.02, 1-3: 0.04
as
{C11A, C12A, C13A}
5. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C11A(H11D,H11E,
 H11F), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C81(H81A,H81B,H81C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P 0.93282(8) 0.34363(4) 1.01698(3) 0.02399(17) Uani 1 1 d . . . . .
P2 P 0.81395(6) 0.21295(3) 0.97970(3) 0.01721(15) Uani 1 1 d . . . . .
P3 P 1.04257(7) 0.13281(4) 1.01679(3) 0.02194(16) Uani 1 1 d . . . . .
P4 P 1.06339(7) 0.26407(4) 1.05533(3) 0.02148(16) Uani 1 1 d . . . . .
P5 P 0.93673(7) 0.32028(4) 0.92327(3) 0.02245(16) Uani 1 1 d D . . . .
H5 H 0.809(2) 0.3267(15) 0.9041(14) 0.027 Uiso 1 1 d DR . . . .
S1 S 0.62447(7) 0.22483(4) 0.94342(3) 0.02486(16) Uani 1 1 d . . . . .
C1 C 0.8800(3) 0.26584(13) 1.04429(12) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.8739(3) 0.13523(13) 1.00751(12) 0.0201(5) Uani 1 1 d . . . . .
C3 C 1.0718(3) 0.21405(13) 0.98517(12) 0.0186(5) Uani 1 1 d . . . . .
C4 C 0.9452(3) 0.23176(13) 0.93367(12) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.8240(3) 0.26950(17) 1.10396(14) 0.0322(7) Uani 1 1 d D . . . .
C11 C 0.8703(6) 0.2070(2) 1.1429(2) 0.0328(12) Uani 0.730(8) 1 d D U P A 1
H11A H 0.9678 0.2071 1.1566 0.049 Uiso 0.730(8) 1 calc GR . P A 1
H11B H 0.8427 0.1697 1.1177 0.049 Uiso 0.730(8) 1 calc GR . P A 1
H11C H 0.8285 0.2061 1.1783 0.049 Uiso 0.730(8) 1 calc GR . P A 1
C12 C 0.6748(5) 0.2729(3) 1.0917(2) 0.0366(13) Uani 0.730(8) 1 d D U P A 1
H12A H 0.6369 0.2335 1.0727 0.055 Uiso 0.730(8) 1 calc GR . P A 1
H12B H 0.6440 0.3083 1.0642 0.055 Uiso 0.730(8) 1 calc GR . P A 1
H12C H 0.6455 0.2793 1.1299 0.055 Uiso 0.730(8) 1 calc GR . P A 1
C13 C 0.8885(10) 0.3226(5) 1.1440(6) 0.038(2) Uani 0.730(8) 1 d D U P A 1
H13A H 0.9859 0.3187 1.1507 0.058 Uiso 0.730(8) 1 calc GR . P A 1
H13B H 0.8611 0.3205 1.1831 0.058 Uiso 0.730(8) 1 calc GR . P A 1
H13C H 0.8604 0.3630 1.1243 0.058 Uiso 0.730(8) 1 calc GR . P A 1
C11A C 0.7867(18) 0.2154(7) 1.1275(7) 0.043(3) Uani 0.270(8) 1 d D U P A 2
H11D H 0.8641 0.1873 1.1385 0.064 Uiso 0.270(8) 1 calc GR . P A 2
H11E H 0.7170 0.1946 1.0973 0.064 Uiso 0.270(8) 1 calc GR . P A 2
H11F H 0.7518 0.2251 1.1638 0.064 Uiso 0.270(8) 1 calc GR . P A 2
C12A C 0.6879(11) 0.3148(8) 1.0847(6) 0.036(3) Uani 0.270(8) 1 d D U P A 2
H12D H 0.7102 0.3532 1.0646 0.054 Uiso 0.270(8) 1 calc GR . P A 2
H12E H 0.6559 0.3264 1.1213 0.054 Uiso 0.270(8) 1 calc GR . P A 2
H12F H 0.6177 0.2915 1.0570 0.054 Uiso 0.270(8) 1 calc GR . P A 2
C13A C 0.918(2) 0.3133(13) 1.1500(18) 0.034(4) Uani 0.270(8) 1 d D U P A 2
H13D H 1.0006 0.2905 1.1677 0.051 Uiso 0.270(8) 1 calc GR . P A 2
H13E H 0.8730 0.3259 1.1824 0.051 Uiso 0.270(8) 1 calc GR . P A 2
H13F H 0.9403 0.3510 1.1289 0.051 Uiso 0.270(8) 1 calc GR . P A 2
C20 C 0.7897(3) 0.07704(14) 1.01831(14) 0.0262(6) Uani 1 1 d . . . . .
C21 C 0.6635(3) 0.09255(16) 1.04285(19) 0.0399(8) Uani 1 1 d D . . . .
H21A H 0.6079 0.1228 1.0157 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.6899 0.1110 1.0835 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.6125 0.0538 1.0450 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.8761(3) 0.03150(16) 1.06300(16) 0.0362(8) Uani 1 1 d D . . . .
H22A H 0.9546 0.0191 1.0472 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.8237 -0.0061 1.0680 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.9053 0.0524 1.1024 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.7426(4) 0.04310(16) 0.95732(16) 0.0384(8) Uani 1 1 d D . . . .
H23A H 0.8205 0.0289 0.9420 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.6894 0.0722 0.9280 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.6877 0.0066 0.9630 0.058 Uiso 1 1 calc GR . . . .
C30 C 1.2239(3) 0.21822(14) 0.97775(13) 0.0218(6) Uani 1 1 d . . . . .
C31 C 1.2571(3) 0.28222(15) 0.95333(15) 0.0274(6) Uani 1 1 d . . . . .
H31A H 1.3528 0.2840 0.9533 0.041 Uiso 1 1 calc GR . . . .
H31B H 1.2346 0.3159 0.9793 0.041 Uiso 1 1 calc GR . . . .
H31C H 1.2053 0.2878 0.9118 0.041 Uiso 1 1 calc GR . . . .
C32 C 1.3207(3) 0.21141(17) 1.04051(14) 0.0299(7) Uani 1 1 d . . . . .
H32A H 1.4126 0.2075 1.0348 0.045 Uiso 1 1 calc GR . . . .
H32B H 1.2970 0.1737 1.0611 0.045 Uiso 1 1 calc GR . . . .
H32C H 1.3135 0.2488 1.0653 0.045 Uiso 1 1 calc GR . . . .
C33 C 1.2640(3) 0.16332(16) 0.93980(15) 0.0305(7) Uani 1 1 d . . . . .
H33A H 1.3563 0.1694 0.9352 0.046 Uiso 1 1 calc GR . . . .
H33B H 1.2041 0.1627 0.8996 0.046 Uiso 1 1 calc GR . . . .
H33C H 1.2569 0.1232 0.9605 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.9237(3) 0.20119(14) 0.86683(12) 0.0217(6) Uani 1 1 d . . . . .
C41 C 0.9362(3) 0.12930(15) 0.86724(15) 0.0312(7) Uani 1 1 d . . . . .
H41A H 0.9366 0.1143 0.8261 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.8603 0.1106 0.8811 0.047 Uiso 1 1 calc GR . . . .
H41C H 1.0197 0.1168 0.8947 0.047 Uiso 1 1 calc GR . . . .
C42 C 1.0211(3) 0.22981(16) 0.82987(14) 0.0297(7) Uani 1 1 d . . . . .
H42A H 1.0067 0.2096 0.7899 0.045 Uiso 1 1 calc GR . . . .
H42B H 1.1135 0.2227 0.8516 0.045 Uiso 1 1 calc GR . . . .
H42C H 1.0047 0.2753 0.8248 0.045 Uiso 1 1 calc GR . . . .
C43 C 0.7848(3) 0.21686(18) 0.82776(14) 0.0337(7) Uani 1 1 d . . . . .
H43A H 0.7755 0.1973 0.7877 0.051 Uiso 1 1 calc GR . . . .
H43B H 0.7752 0.2627 0.8231 0.051 Uiso 1 1 calc GR . . . .
H43C H 0.7153 0.2005 0.8476 0.051 Uiso 1 1 calc GR . . . .
P6 P 0.56040(8) 0.40456(4) 0.91602(3) 0.02519(17) Uani 1 1 d . . . . .
P7 P 0.61463(6) 0.45729(3) 0.79582(3) 0.01752(15) Uani 1 1 d . . . . .
P8 P 0.39430(7) 0.54261(4) 0.75786(3) 0.02210(16) Uani 1 1 d . . . . .
P9 P 0.43885(7) 0.48833(4) 0.88000(3) 0.02315(16) Uani 1 1 d . . . . .
P10 P 0.47456(7) 0.34599(4) 0.83772(3) 0.02329(16) Uani 1 1 d D . . . .
H10 H 0.582(3) 0.3236(15) 0.8294(14) 0.028 Uiso 1 1 d DR . . . .
S2 S 0.77742(7) 0.41686(4) 0.78213(3) 0.02514(16) Uani 1 1 d . . . . .
C5 C 0.6142(3) 0.47547(13) 0.87585(12) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.5576(3) 0.53042(13) 0.75594(12) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.3602(3) 0.46653(13) 0.79731(13) 0.0206(6) Uani 1 1 d . . . . .
C8 C 0.4514(3) 0.41180(13) 0.77880(13) 0.0211(6) Uani 1 1 d . . . . .
C50 C 0.7187(3) 0.52027(15) 0.91676(14) 0.0275(6) Uani 1 1 d . . . . .
C51 C 0.6838(3) 0.58950(15) 0.89914(16) 0.0344(7) Uani 1 1 d . . . . .
H51A H 0.7560 0.6171 0.9200 0.052 Uiso 1 1 calc GR . . . .
H51B H 0.6002 0.6010 0.9112 0.052 Uiso 1 1 calc GR . . . .
H51C H 0.6729 0.5945 0.8551 0.052 Uiso 1 1 calc GR . . . .
C52 C 0.8627(3) 0.50507(16) 0.91130(15) 0.0318(7) Uani 1 1 d . . . . .
H52A H 0.9253 0.5317 0.9395 0.048 Uiso 1 1 calc GR . . . .
H52B H 0.8725 0.5132 0.8696 0.048 Uiso 1 1 calc GR . . . .
H52C H 0.8820 0.4605 0.9213 0.048 Uiso 1 1 calc GR . . . .
C53 C 0.7124(4) 0.51341(18) 0.98376(15) 0.0373(8) Uani 1 1 d . . . . .
H53A H 0.7745 0.5434 1.0081 0.056 Uiso 1 1 calc GR . . . .
H53B H 0.7375 0.4703 0.9973 0.056 Uiso 1 1 calc GR . . . .
H53C H 0.6213 0.5222 0.9887 0.056 Uiso 1 1 calc GR . . . .
C60 C 0.6371(3) 0.57329(15) 0.72204(14) 0.0286(7) Uani 1 1 d . . . . .
C61 C 0.7830(3) 0.58427(18) 0.75442(17) 0.0384(8) Uani 1 1 d . . . . .
H61A H 0.7855 0.6083 0.7918 0.058 Uiso 1 1 calc GR . . . .
H61B H 0.8292 0.6081 0.7277 0.058 Uiso 1 1 calc GR . . . .
H61C H 0.8274 0.5435 0.7644 0.058 Uiso 1 1 calc GR . . . .
C62 C 0.5686(3) 0.63793(17) 0.70939(17) 0.0387(8) Uani 1 1 d . . . . .
H62A H 0.5591 0.6572 0.7478 0.058 Uiso 1 1 calc GR . . . .
H62B H 0.4800 0.6324 0.6830 0.058 Uiso 1 1 calc GR . . . .
H62C H 0.6230 0.6654 0.6893 0.058 Uiso 1 1 calc GR . . . .
C63 C 0.6404(4) 0.54087(17) 0.66065(15) 0.0381(8) Uani 1 1 d . . . . .
H63A H 0.5493 0.5382 0.6360 0.057 Uiso 1 1 calc GR . . . .
H63B H 0.6776 0.4983 0.6682 0.057 Uiso 1 1 calc GR . . . .
H63C H 0.6962 0.5657 0.6389 0.057 Uiso 1 1 calc GR . . . .
C70 C 0.2027(3) 0.46151(14) 0.79384(14) 0.0249(6) Uani 1 1 d . . . . .
C71 C 0.1676(3) 0.40448(16) 0.82955(15) 0.0310(7) Uani 1 1 d . . . . .
H71A H 0.0726 0.4061 0.8310 0.047 Uiso 1 1 calc GR . . . .
H71B H 0.2218 0.4055 0.8710 0.047 Uiso 1 1 calc GR . . . .
H71C H 0.1860 0.3654 0.8095 0.047 Uiso 1 1 calc GR . . . .
C72 C 0.1561(3) 0.52012(17) 0.82448(17) 0.0367(8) Uani 1 1 d . . . . .
H72A H 0.0585 0.5192 0.8193 0.055 Uiso 1 1 calc GR . . . .
H72B H 0.1827 0.5585 0.8057 0.055 Uiso 1 1 calc GR . . . .
H72C H 0.1974 0.5199 0.8679 0.055 Uiso 1 1 calc GR . . . .
C73 C 0.1165(3) 0.46170(17) 0.72880(15) 0.0331(7) Uani 1 1 d . . . . .
H73A H 0.0217 0.4601 0.7306 0.050 Uiso 1 1 calc GR . . . .
H73B H 0.1390 0.4248 0.7067 0.050 Uiso 1 1 calc GR . . . .
H73C H 0.1342 0.5003 0.7079 0.050 Uiso 1 1 calc GR . . . .
C80 C 0.4109(3) 0.37870(15) 0.71364(13) 0.0256(6) Uani 1 1 d . . . . .
C81 C 0.3775(3) 0.42783(14) 0.66308(12) 0.0271(6) Uani 1 1 d . . . . .
H81A H 0.3404 0.4067 0.6245 0.041 Uiso 1 1 calc GR . . . .
H81B H 0.4590 0.4506 0.6597 0.041 Uiso 1 1 calc GR . . . .
H81C H 0.3117 0.4577 0.6726 0.041 Uiso 1 1 calc GR . . . .
C82 C 0.2971(3) 0.33001(15) 0.71227(15) 0.0319(7) Uani 1 1 d . . . . .
H82A H 0.2643 0.3153 0.6705 0.048 Uiso 1 1 calc GR . . . .
H82B H 0.2237 0.3499 0.7272 0.048 Uiso 1 1 calc GR . . . .
H82C H 0.3314 0.2940 0.7383 0.048 Uiso 1 1 calc GR . . . .
C83 C 0.5259(3) 0.33964(17) 0.69737(15) 0.0348(7) Uani 1 1 d . . . . .
H83A H 0.4925 0.3161 0.6598 0.052 Uiso 1 1 calc GR . . . .
H83B H 0.5604 0.3100 0.7304 0.052 Uiso 1 1 calc GR . . . .
H83C H 0.5979 0.3680 0.6916 0.052 Uiso 1 1 calc GR . . . .


_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
P1 P4 2.2098(11) . ?
P1 P5 2.1773(11) . ?
P1 C1 1.878(3) . ?
P2 S1 1.9546(10) . ?
P2 C1 1.848(3) . ?
P2 C2 1.821(3) . ?
P2 C4 1.904(3) . ?
P3 C2 1.695(3) . ?
P3 C3 1.910(3) . ?
P4 C1 1.840(3) . ?
P4 C3 1.920(3) . ?
P5 H5 1.30(2) . ?
P5 C4 1.889(3) . ?
C1 C10 1.571(4) . ?
C2 C20 1.552(4) . ?
C3 C4 1.591(4) . ?
C3 C30 1.602(4) . ?
C4 C40 1.611(4) . ?
C10 C11 1.604(6) . ?
C10 C12 1.495(6) . ?
C10 C13 1.504(10) . ?
C10 C11A 1.351(14) . ?
C10 C12A 1.672(11) . ?
C10 C13A 1.56(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C20 C21 1.544(4) . ?
C20 C22 1.533(4) . ?
C20 C23 1.536(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.528(4) . ?
C30 C32 1.552(4) . ?
C30 C33 1.549(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 C41 1.528(4) . ?
C40 C42 1.551(4) . ?
C40 C43 1.542(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
P6 P9 2.2198(11) . ?
P6 P10 2.1836(11) . ?
P6 C5 1.894(3) . ?
P7 S2 1.9544(10) . ?
P7 C5 1.845(3) . ?
P7 C6 1.824(3) . ?
P7 C8 1.896(3) . ?
P8 C6 1.700(3) . ?
P8 C7 1.908(3) . ?
P9 C5 1.837(3) . ?
P9 C7 1.923(3) . ?
P10 H10 1.24(2) . ?
P10 C8 1.905(3) . ?
C5 C50 1.574(4) . ?
C6 C60 1.527(4) . ?
C7 C8 1.598(4) . ?
C7 C70 1.600(4) . ?
C8 C80 1.600(4) . ?
C50 C51 1.541(5) . ?
C50 C52 1.538(4) . ?
C50 C53 1.532(4) . ?
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 . ?
C60 C61 1.535(4) . ?
C60 C62 1.537(5) . ?
C60 C63 1.551(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C70 C71 1.536(4) . ?
C70 C72 1.544(4) . ?
C70 C73 1.542(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 C81 1.527(4) . ?
C80 C82 1.551(4) . ?
C80 C83 1.545(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

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
P5 P1 P4 94.15(4) . . ?
C1 P1 P4 52.75(9) . . ?
C1 P1 P5 100.60(9) . . ?
C1 P2 S1 114.64(9) . . ?
C1 P2 C4 96.85(12) . . ?
C2 P2 S1 119.49(9) . . ?
C2 P2 C1 103.68(13) . . ?
C2 P2 C4 98.73(12) . . ?
C4 P2 S1 119.78(9) . . ?
C2 P3 C3 99.35(13) . . ?
C1 P4 P1 54.32(9) . . ?
C1 P4 C3 97.00(12) . . ?
C3 P4 P1 103.15(9) . . ?
P1 P5 H5 94.3(14) . . ?
C4 P5 P1 96.60(9) . . ?
C4 P5 H5 99.3(15) . . ?
P2 C1 P1 110.90(14) . . ?
P4 C1 P1 72.93(10) . . ?
P4 C1 P2 106.69(14) . . ?
C10 C1 P1 114.8(2) . . ?
C10 C1 P2 124.4(2) . . ?
C10 C1 P4 115.6(2) . . ?
P3 C2 P2 109.25(15) . . ?
C20 C2 P2 127.9(2) . . ?
C20 C2 P3 122.7(2) . . ?
P3 C3 P4 98.75(13) . . ?
C4 C3 P3 108.48(17) . . ?
C4 C3 P4 107.40(17) . . ?
C4 C3 C30 124.8(2) . . ?
C30 C3 P3 108.71(18) . . ?
C30 C3 P4 105.60(17) . . ?
P5 C4 P2 104.84(13) . . ?
C3 C4 P2 96.48(16) . . ?
C3 C4 P5 109.49(17) . . ?
C3 C4 C40 121.1(2) . . ?
C40 C4 P2 116.88(18) . . ?
C40 C4 P5 106.81(18) . . ?
C1 C10 C11 108.0(3) . . ?
C1 C10 C12A 103.9(5) . . ?
C12 C10 C1 112.8(3) . . ?
C12 C10 C11 108.3(3) . . ?
C12 C10 C13 112.1(5) . . ?
C13 C10 C1 110.9(6) . . ?
C13 C10 C11 104.3(5) . . ?
C11A C10 C1 118.6(7) . . ?
C11A C10 C12A 107.4(9) . . ?
C11A C10 C13A 115.4(15) . . ?
C13A C10 C1 108.2(15) . . ?
C13A C10 C12A 101.2(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C21 C20 C2 114.9(3) . . ?
C22 C20 C2 109.9(2) . . ?
C22 C20 C21 108.0(3) . . ?
C22 C20 C23 108.8(3) . . ?
C23 C20 C2 108.1(2) . . ?
C23 C20 C21 107.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C3 112.4(2) . . ?
C31 C30 C32 105.2(2) . . ?
C31 C30 C33 111.2(2) . . ?
C32 C30 C3 110.3(2) . . ?
C33 C30 C3 113.1(2) . . ?
C33 C30 C32 104.0(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C4 113.6(2) . . ?
C41 C40 C42 109.3(2) . . ?
C41 C40 C43 106.5(3) . . ?
C42 C40 C4 111.6(2) . . ?
C43 C40 C4 112.0(2) . . ?
C43 C40 C42 103.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P10 P6 P9 93.45(4) . . ?
C5 P6 P9 52.31(9) . . ?
C5 P6 P10 99.93(9) . . ?
C5 P7 S2 115.06(10) . . ?
C5 P7 C8 96.89(12) . . ?
C6 P7 S2 119.29(9) . . ?
C6 P7 C5 103.76(13) . . ?
C6 P7 C8 98.94(13) . . ?
C8 P7 S2 119.28(9) . . ?
C6 P8 C7 99.27(13) . . ?
C5 P9 P6 54.70(9) . . ?
C5 P9 C7 97.38(12) . . ?
C7 P9 P6 104.46(9) . . ?
P6 P10 H10 97.0(15) . . ?
C8 P10 P6 96.72(9) . . ?
C8 P10 H10 99.1(15) . . ?
P7 C5 P6 111.25(14) . . ?
P9 C5 P6 72.99(10) . . ?
P9 C5 P7 106.53(14) . . ?
C50 C5 P6 115.4(2) . . ?
C50 C5 P7 123.8(2) . . ?
C50 C5 P9 115.52(19) . . ?
P8 C6 P7 109.30(15) . . ?
C60 C6 P7 127.1(2) . . ?
C60 C6 P8 123.5(2) . . ?
P8 C7 P9 99.68(13) . . ?
C8 C7 P8 108.47(18) . . ?
C8 C7 P9 106.21(18) . . ?
C8 C7 C70 125.2(2) . . ?
C70 C7 P8 108.34(18) . . ?
C70 C7 P9 105.92(18) . . ?
P7 C8 P10 104.86(13) . . ?
C7 C8 P7 96.70(17) . . ?
C7 C8 P10 110.03(18) . . ?
C7 C8 C80 120.3(2) . . ?
C80 C8 P7 117.03(19) . . ?
C80 C8 P10 106.79(19) . . ?
C51 C50 C5 109.3(2) . . ?
C52 C50 C5 111.8(2) . . ?
C52 C50 C51 110.7(3) . . ?
C53 C50 C5 110.8(3) . . ?
C53 C50 C51 106.7(3) . . ?
C53 C50 C52 107.4(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C6 C60 C61 114.8(3) . . ?
C6 C60 C62 110.6(2) . . ?
C6 C60 C63 107.3(3) . . ?
C61 C60 C62 108.2(3) . . ?
C61 C60 C63 106.8(3) . . ?
C62 C60 C63 108.9(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C70 C7 111.8(2) . . ?
C71 C70 C72 105.6(3) . . ?
C71 C70 C73 110.5(3) . . ?
C72 C70 C7 109.1(2) . . ?
C73 C70 C7 114.4(2) . . ?
C73 C70 C72 104.7(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C81 C80 C8 111.1(2) . . ?
C81 C80 C82 112.9(3) . . ?
C81 C80 C83 104.4(2) . . ?
C82 C80 C8 110.9(2) . . ?
C83 C80 C8 112.9(2) . . ?
C83 C80 C82 104.2(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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
P1 P4 C1 P2 107.31(15) . . . . ?
P1 P4 C1 C10 -109.8(2) . . . . ?
P1 P5 C4 P2 45.79(11) . . . . ?
P1 P5 C4 C3 -56.77(17) . . . . ?
P1 P5 C4 C40 170.45(15) . . . . ?
P1 C1 C10 C11 -144.4(3) . . . . ?
P1 C1 C10 C12 96.0(4) . . . . ?
P1 C1 C10 C13 -30.7(5) . . . . ?
P1 C1 C10 C11A -178.5(9) . . . . ?
P1 C1 C10 C12A 62.4(6) . . . . ?
P1 C1 C10 C13A -44.6(11) . . . . ?
P2 C1 C10 C11 73.2(3) . . . . ?
P2 C1 C10 C12 -46.4(4) . . . . ?
P2 C1 C10 C13 -173.1(5) . . . . ?
P2 C1 C10 C11A 39.1(10) . . . . ?
P2 C1 C10 C12A -80.0(6) . . . . ?
P2 C1 C10 C13A 172.9(11) . . . . ?
P2 C2 C20 C21 -36.7(4) . . . . ?
P2 C2 C20 C22 -158.7(2) . . . . ?
P2 C2 C20 C23 82.7(3) . . . . ?
P2 C4 C40 C41 -66.6(3) . . . . ?
P2 C4 C40 C42 169.3(2) . . . . ?
P2 C4 C40 C43 54.1(3) . . . . ?
P3 C2 C20 C21 147.2(3) . . . . ?
P3 C2 C20 C22 25.2(3) . . . . ?
P3 C2 C20 C23 -93.4(3) . . . . ?
P3 C3 C4 P2 49.54(17) . . . . ?
P3 C3 C4 P5 157.81(13) . . . . ?
P3 C3 C4 C40 -77.3(3) . . . . ?
P3 C3 C30 C31 -179.3(2) . . . . ?
P3 C3 C30 C32 -62.2(3) . . . . ?
P3 C3 C30 C33 53.7(3) . . . . ?
P4 P1 C1 P2 -101.79(15) . . . . ?
P4 P1 C1 C10 110.8(2) . . . . ?
P4 C1 C10 C11 -62.3(3) . . . . ?
P4 C1 C10 C12 178.1(3) . . . . ?
P4 C1 C10 C13 51.4(5) . . . . ?
P4 C1 C10 C11A -96.4(9) . . . . ?
P4 C1 C10 C12A 144.5(6) . . . . ?
P4 C1 C10 C13A 37.5(11) . . . . ?
P4 C3 C4 P2 -56.30(17) . . . . ?
P4 C3 C4 P5 52.0(2) . . . . ?
P4 C3 C4 C40 176.84(19) . . . . ?
P4 C3 C30 C31 -74.1(3) . . . . ?
P4 C3 C30 C32 43.0(3) . . . . ?
P4 C3 C30 C33 158.9(2) . . . . ?
P5 P1 C1 P2 -14.64(14) . . . . ?
P5 P1 C1 P4 87.15(8) . . . . ?
P5 P1 C1 C10 -162.04(19) . . . . ?
P5 C4 C40 C41 176.5(2) . . . . ?
P5 C4 C40 C42 52.4(3) . . . . ?
P5 C4 C40 C43 -62.8(3) . . . . ?
S1 P2 C1 P1 -85.27(13) . . . . ?
S1 P2 C1 P4 -162.94(9) . . . . ?
S1 P2 C1 C10 58.4(3) . . . . ?
S1 P2 C2 P3 163.37(9) . . . . ?
S1 P2 C2 C20 -13.1(3) . . . . ?
C1 P2 C2 P3 -67.54(16) . . . . ?
C1 P2 C2 C20 116.0(3) . . . . ?
C2 P2 C1 P1 142.75(14) . . . . ?
C2 P2 C1 P4 65.08(16) . . . . ?
C2 P2 C1 C10 -73.6(3) . . . . ?
C3 P3 C2 P2 -4.65(17) . . . . ?
C3 P3 C2 C20 172.1(2) . . . . ?
C3 P4 C1 P1 -101.20(11) . . . . ?
C3 P4 C1 P2 6.11(16) . . . . ?
C3 P4 C1 C10 149.0(2) . . . . ?
C3 C4 C40 C41 50.4(3) . . . . ?
C3 C4 C40 C42 -73.7(3) . . . . ?
C3 C4 C40 C43 171.1(2) . . . . ?
C4 P2 C1 P1 42.00(16) . . . . ?
C4 P2 C1 P4 -35.67(16) . . . . ?
C4 P2 C1 C10 -174.4(3) . . . . ?
C4 P2 C2 P3 31.76(16) . . . . ?
C4 P2 C2 C20 -144.7(2) . . . . ?
C4 C3 C30 C31 50.8(4) . . . . ?
C4 C3 C30 C32 167.8(3) . . . . ?
C4 C3 C30 C33 -76.3(3) . . . . ?
C30 C3 C4 P2 179.6(2) . . . . ?
C30 C3 C4 P5 -72.1(3) . . . . ?
C30 C3 C4 C40 52.7(4) . . . . ?
P6 P9 C5 P7 107.73(15) . . . . ?
P6 P9 C5 C50 -110.5(2) . . . . ?
P6 C5 C50 C51 -140.8(2) . . . . ?
P6 C5 C50 C52 96.4(3) . . . . ?
P6 C5 C50 C53 -23.4(3) . . . . ?
P7 C5 C50 C51 76.0(3) . . . . ?
P7 C5 C50 C52 -46.8(3) . . . . ?
P7 C5 C50 C53 -166.6(2) . . . . ?
P7 C6 C60 C61 -42.2(4) . . . . ?
P7 C6 C60 C62 -165.0(2) . . . . ?
P7 C6 C60 C63 76.3(3) . . . . ?
P7 C8 C80 C81 -68.1(3) . . . . ?
P7 C8 C80 C82 165.4(2) . . . . ?
P7 C8 C80 C83 48.9(3) . . . . ?
P8 C6 C60 C61 141.9(3) . . . . ?
P8 C6 C60 C62 19.1(4) . . . . ?
P8 C6 C60 C63 -99.6(3) . . . . ?
P8 C7 C8 P7 49.48(18) . . . . ?
P8 C7 C8 P10 158.00(13) . . . . ?
P8 C7 C8 C80 -77.3(3) . . . . ?
P8 C7 C70 C71 -174.9(2) . . . . ?
P8 C7 C70 C72 -58.4(3) . . . . ?
P8 C7 C70 C73 58.5(3) . . . . ?
P9 P6 C5 P7 -101.56(15) . . . . ?
P9 P6 C5 C50 110.7(2) . . . . ?
P9 C5 C50 C51 -58.4(3) . . . . ?
P9 C5 C50 C52 178.8(2) . . . . ?
P9 C5 C50 C53 59.0(3) . . . . ?
P9 C7 C8 P7 -56.89(17) . . . . ?
P9 C7 C8 P10 51.6(2) . . . . ?
P9 C7 C8 C80 176.3(2) . . . . ?
P9 C7 C70 C71 -68.7(3) . . . . ?
P9 C7 C70 C72 47.8(3) . . . . ?
P9 C7 C70 C73 164.7(2) . . . . ?
P10 P6 C5 P7 -14.89(14) . . . . ?
P10 P6 C5 P9 86.67(8) . . . . ?
P10 P6 C5 C50 -162.62(19) . . . . ?
P10 C8 C80 C81 174.9(2) . . . . ?
P10 C8 C80 C82 48.4(3) . . . . ?
P10 C8 C80 C83 -68.2(3) . . . . ?
S2 P7 C5 P6 -84.43(14) . . . . ?
S2 P7 C5 P9 -162.19(9) . . . . ?
S2 P7 C5 C50 60.1(3) . . . . ?
S2 P7 C6 P8 162.19(9) . . . . ?
S2 P7 C6 C60 -14.2(3) . . . . ?
S2 P7 C8 P10 67.64(14) . . . . ?
S2 P7 C8 C7 -179.54(13) . . . . ?
S2 P7 C8 C80 -50.4(2) . . . . ?
C5 P7 C6 P8 -68.21(17) . . . . ?
C5 P7 C6 C60 115.4(3) . . . . ?
C5 P7 C8 P10 -56.20(15) . . . . ?
C5 P7 C8 C7 56.62(18) . . . . ?
C5 P7 C8 C80 -174.3(2) . . . . ?
C6 P7 C5 P6 143.47(14) . . . . ?
C6 P7 C5 P9 65.70(16) . . . . ?
C6 P7 C5 C50 -72.0(3) . . . . ?
C6 P7 C8 P10 -161.37(13) . . . . ?
C6 P7 C8 C7 -48.54(18) . . . . ?
C6 P7 C8 C80 80.5(2) . . . . ?
C7 P8 C6 P7 -4.05(17) . . . . ?
C7 P8 C6 C60 172.5(2) . . . . ?
C7 P9 C5 P6 -102.52(11) . . . . ?
C7 P9 C5 P7 5.21(16) . . . . ?
C7 P9 C5 C50 147.0(2) . . . . ?
C7 C8 C80 C81 48.7(3) . . . . ?
C7 C8 C80 C82 -77.8(3) . . . . ?
C7 C8 C80 C83 165.6(3) . . . . ?
C8 P7 C5 P6 42.47(16) . . . . ?
C8 P7 C5 P9 -35.30(16) . . . . ?
C8 P7 C5 C50 -173.0(2) . . . . ?
C8 P7 C6 P8 31.20(17) . . . . ?
C8 P7 C6 C60 -145.2(3) . . . . ?
C8 C7 C70 C71 55.1(4) . . . . ?
C8 C7 C70 C72 171.6(3) . . . . ?
C8 C7 C70 C73 -71.4(4) . . . . ?
C70 C7 C8 P7 179.4(2) . . . . ?
C70 C7 C8 P10 -72.1(3) . . . . ?
C70 C7 C8 C80 52.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_DIFMX01_is1110              
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: There is one significant electron density maximum in the region of one 
of the t-butyl groups. It is not due to disorder and it also does not have any 
chemical significance.  
;
_vrf_PLAT097_is1110              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.02 eA-3  
RESPONSE: There is one significant electron density maximum in the region of one 
of the t-butyl groups. It is not due to disorder and it also does not have any 
chemical significance. 
;
_vrf_PLAT412_is1110              
;
PROBLEM: Short Intra XH3 .. XHn     H33B   ..  H42B    ..       1.79 Ang.  
RESPONSE: These hydrogen atoms belong to methyl groups and were geometrically
positioned using AFIX 137.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_is1106
_database_code_depnum_ccdc_archive 'CCDC 1420750'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H37 P5 Se'
_chemical_formula_sum            'C20 H37 P5 Se'
_chemical_formula_weight         511.30
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   35.8486(5)
_cell_length_b                   10.25200(10)
_cell_length_c                   30.1625(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.5910(10)
_cell_angle_gamma                90
_cell_volume                     9442.6(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8252.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            69504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8384
_reflns_number_total             12055
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         12055
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All P(H) groups
2. Uiso/Uaniso restraints and constraints
C51 \\sim C51A \\sim C52 \\sim C52A \\sim C53 \\sim C53A: within 1.7A with
sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C52A)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C53A) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
3. Others
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F), C52(H52A,H52B,
 H52C), C52A(H52D,H52E,H52F), C53(H53A,H53B,H53C), C53A(H53D,H53E,H53F),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C81(H81A,H81B,H81C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se1 Se 0.93277(2) 0.88002(3) 0.03659(2) 0.02246(8) Uani 1 1 d . . . . .
P1 P 0.84742(2) 1.18664(7) 0.00268(3) 0.02052(16) Uani 1 1 d . . . . .
P2 P 0.87894(2) 0.91266(6) 0.04525(2) 0.01396(14) Uani 1 1 d . . . . .
P3 P 0.81935(2) 0.83533(6) 0.07671(2) 0.01550(15) Uani 1 1 d . . . . .
P4 P 0.80086(2) 1.07605(7) 0.01516(2) 0.01628(15) Uani 1 1 d . . . . .
P5 P 0.89861(2) 1.18580(7) 0.08480(3) 0.01958(16) Uani 1 1 d . . . . .
H5 H 0.9299(9) 1.148(2) 0.0775(10) 0.029 Uiso 1 1 d R . . . .
C1 C 0.83469(8) 1.0082(2) -0.00836(9) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.85080(8) 0.7779(2) 0.05465(9) 0.0128(5) Uani 1 1 d . . . . .
C3 C 0.83599(8) 1.0153(2) 0.08555(9) 0.0135(5) Uani 1 1 d . . . . .
C4 C 0.88550(8) 1.0206(2) 0.10020(9) 0.0143(5) Uani 1 1 d . . . . .
C10 C 0.80798(9) 0.9623(3) -0.06704(9) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.77511(9) 0.8564(3) -0.07424(10) 0.0223(6) Uani 1 1 d . . . . .
H11A H 0.7610 0.8215 -0.1097 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.7528 0.8940 -0.0685 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.7905 0.7861 -0.0491 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.83783(9) 0.9138(3) -0.08542(10) 0.0247(6) Uani 1 1 d . . . . .
H12A H 0.8205 0.8994 -0.1231 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.8516 0.8316 -0.0678 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.8605 0.9790 -0.0772 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.78124(10) 1.0770(3) -0.10180(10) 0.0288(7) Uani 1 1 d . . . . .
H13A H 0.7617 1.0459 -0.1375 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.8011 1.1431 -0.1015 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.7638 1.1153 -0.0887 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.85594(8) 0.6317(2) 0.04727(9) 0.0162(6) Uani 1 1 d . . . . .
C21 C 0.85462(10) 0.5994(3) -0.00330(10) 0.0248(7) Uani 1 1 d . . . . .
H21A H 0.8606 0.5063 -0.0039 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.8769 0.6509 -0.0050 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.8256 0.6203 -0.0333 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.81989(9) 0.5541(3) 0.04791(11) 0.0255(7) Uani 1 1 d . . . . .
H22A H 0.8230 0.4614 0.0425 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.7912 0.5853 0.0200 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.8223 0.5657 0.0816 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.90024(9) 0.5861(3) 0.09275(10) 0.0257(7) Uani 1 1 d . . . . .
H23A H 0.9044 0.4936 0.0883 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.9011 0.5982 0.1255 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.9237 0.6373 0.0936 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.81638(8) 1.0855(2) 0.11618(9) 0.0159(5) Uani 1 1 d . . . . .
C31 C 0.82469(9) 1.2330(2) 0.12004(10) 0.0208(6) Uani 1 1 d . . . . .
H31A H 0.8116 1.2739 0.1381 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.8115 1.2699 0.0850 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.8563 1.2495 0.1395 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.76584(8) 1.0688(3) 0.08565(10) 0.0209(6) Uani 1 1 d . . . . .
H32A H 0.7542 1.1060 0.1059 0.031 Uiso 1 1 calc GR . . . .
H32B H 0.7585 0.9758 0.0796 0.031 Uiso 1 1 calc GR . . . .
H32C H 0.7529 1.1140 0.0521 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.83156(9) 1.0284(3) 0.17019(9) 0.0205(6) Uani 1 1 d . . . . .
H33A H 0.8178 1.0768 0.1860 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.8635 1.0356 0.1924 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.8230 0.9364 0.1666 0.031 Uiso 1 1 calc GR . . . .
C40 C 0.92437(8) 0.9828(2) 0.15795(9) 0.0157(5) Uani 1 1 d . . . . .
C41 C 0.91564(9) 0.8596(2) 0.18011(9) 0.0203(6) Uani 1 1 d . . . . .
H41A H 0.9387 0.8498 0.2168 0.030 Uiso 1 1 calc GR . . . .
H41B H 0.9155 0.7832 0.1606 0.030 Uiso 1 1 calc GR . . . .
H41C H 0.8871 0.8674 0.1771 0.030 Uiso 1 1 calc GR . . . .
C42 C 0.93427(9) 1.0989(2) 0.19524(10) 0.0212(6) Uani 1 1 d . . . . .
H42A H 0.9523 1.0689 0.2313 0.032 Uiso 1 1 calc GR . . . .
H42B H 0.9067 1.1349 0.1894 0.032 Uiso 1 1 calc GR . . . .
H42C H 0.9501 1.1665 0.1886 0.032 Uiso 1 1 calc GR . . . .
C43 C 0.96802(8) 0.9554(3) 0.16149(10) 0.0230(6) Uani 1 1 d . . . . .
H43A H 0.9909 0.9399 0.1979 0.035 Uiso 1 1 calc GR . . . .
H43B H 0.9760 1.0307 0.1482 0.035 Uiso 1 1 calc GR . . . .
H43C H 0.9649 0.8782 0.1407 0.035 Uiso 1 1 calc GR . . . .
Se2 Se 0.83387(2) 0.36741(3) 0.71309(2) 0.02552(8) Uani 1 1 d . . . . .
P6 P 0.83980(2) 0.71939(7) 0.79111(3) 0.02067(16) Uani 1 1 d . . . . .
P7 P 0.87102(2) 0.43899(7) 0.78985(2) 0.01528(15) Uani 1 1 d . . . . .
P8 P 0.93761(2) 0.40511(7) 0.89752(3) 0.01939(16) Uani 1 1 d . . . . .
P9 P 0.88026(2) 0.62941(7) 0.86870(3) 0.01863(16) Uani 1 1 d . . . . .
P10 P 0.89099(2) 0.71314(7) 0.77308(3) 0.01974(16) Uani 1 1 d . . . . .
H10 H 0.8658(9) 0.657(2) 0.7277(10) 0.030 Uiso 1 1 d R . . . .
C5 C 0.83956(8) 0.5436(2) 0.80863(9) 0.0157(5) Uani 1 1 d . . . . .
C6 C 0.90031(9) 0.3243(2) 0.84371(10) 0.0171(6) Uani 1 1 d . . . . .
C7 C 0.93120(8) 0.5745(2) 0.86872(9) 0.0151(5) Uani 1 1 d . . . . .
C8 C 0.91786(8) 0.5590(2) 0.80959(9) 0.0148(5) Uani 1 1 d . . . . .
C50 C 0.79601(9) 0.5027(3) 0.80494(11) 0.0249(6) Uani 1 1 d . . . . .
C51 C 0.79729(18) 0.3712(5) 0.8259(2) 0.0312(13) Uani 0.639(7) 1 d . U P A 1
H51A H 0.7694 0.3536 0.8235 0.047 Uiso 0.639(7) 1 calc GR . P A 1
H51B H 0.8212 0.3669 0.8623 0.047 Uiso 0.639(7) 1 calc GR . P A 1
H51C H 0.8021 0.3059 0.8056 0.047 Uiso 0.639(7) 1 calc GR . P A 1
C51A C 0.8137(3) 0.4039(9) 0.8556(4) 0.027(2) Uani 0.361(7) 1 d . U P A 2
H51D H 0.7885 0.3670 0.8558 0.041 Uiso 0.361(7) 1 calc GR . P A 2
H51E H 0.8319 0.4532 0.8878 0.041 Uiso 0.361(7) 1 calc GR . P A 2
H51F H 0.8309 0.3333 0.8532 0.041 Uiso 0.361(7) 1 calc GR . P A 2
C52 C 0.75791(18) 0.5017(6) 0.7448(2) 0.0278(13) Uani 0.639(7) 1 d . U P A 1
H52A H 0.7649 0.4376 0.7261 0.042 Uiso 0.639(7) 1 calc GR . P A 1
H52B H 0.7554 0.5885 0.7298 0.042 Uiso 0.639(7) 1 calc GR . P A 1
H52C H 0.7301 0.4785 0.7416 0.042 Uiso 0.639(7) 1 calc GR . P A 1
C52A C 0.7656(3) 0.4376(11) 0.7595(4) 0.031(2) Uani 0.361(7) 1 d . U P A 2
H52D H 0.7792 0.3599 0.7551 0.046 Uiso 0.361(7) 1 calc GR . P A 2
H52E H 0.7557 0.4957 0.7296 0.046 Uiso 0.361(7) 1 calc GR . P A 2
H52F H 0.7404 0.4116 0.7619 0.046 Uiso 0.361(7) 1 calc GR . P A 2
C53 C 0.7814(5) 0.6033(14) 0.8308(4) 0.0231(19) Uani 0.639(7) 1 d . U P A 1
H53A H 0.7782 0.6890 0.8148 0.035 Uiso 0.639(7) 1 calc GR . P A 1
H53B H 0.8034 0.6084 0.8681 0.035 Uiso 0.639(7) 1 calc GR . P A 1
H53C H 0.7532 0.5765 0.8259 0.035 Uiso 0.639(7) 1 calc GR . P A 1
C53A C 0.7780(9) 0.618(3) 0.8187(7) 0.024(3) Uani 0.361(7) 1 d . U P A 2
H53D H 0.7661 0.6811 0.7902 0.036 Uiso 0.361(7) 1 calc GR . P A 2
H53E H 0.8015 0.6585 0.8505 0.036 Uiso 0.361(7) 1 calc GR . P A 2
H53F H 0.7548 0.5884 0.8243 0.036 Uiso 0.361(7) 1 calc GR . P A 2
C60 C 0.89692(9) 0.1747(3) 0.84319(11) 0.0236(6) Uani 1 1 d . . . . .
C61 C 0.85018(10) 0.1208(3) 0.81477(13) 0.0346(8) Uani 1 1 d . . . . .
H61A H 0.8363 0.1423 0.8345 0.052 Uiso 1 1 calc GR . . . .
H61B H 0.8510 0.0259 0.8116 0.052 Uiso 1 1 calc GR . . . .
H61C H 0.8333 0.1599 0.7800 0.052 Uiso 1 1 calc GR . . . .
C62 C 0.92052(11) 0.1243(3) 0.89957(11) 0.0335(8) Uani 1 1 d . . . . .
H62A H 0.9077 0.1649 0.9180 0.050 Uiso 1 1 calc GR . . . .
H62B H 0.9517 0.1464 0.9173 0.050 Uiso 1 1 calc GR . . . .
H62C H 0.9172 0.0294 0.8994 0.050 Uiso 1 1 calc GR . . . .
C63 C 0.91982(10) 0.1173(3) 0.81650(11) 0.0279(7) Uani 1 1 d . . . . .
H63A H 0.9512 0.1375 0.8372 0.042 Uiso 1 1 calc GR . . . .
H63B H 0.9071 0.1553 0.7817 0.042 Uiso 1 1 calc GR . . . .
H63C H 0.9158 0.0225 0.8135 0.042 Uiso 1 1 calc GR . . . .
C70 C 0.97069(9) 0.6618(2) 0.91150(9) 0.0181(6) Uani 1 1 d . . . . .
C71 C 0.96861(9) 0.8014(3) 0.89228(10) 0.0260(7) Uani 1 1 d . . . . .
H71A H 0.9923 0.8532 0.9201 0.039 Uiso 1 1 calc GR . . . .
H71B H 0.9403 0.8404 0.8824 0.039 Uiso 1 1 calc GR . . . .
H71C H 0.9719 0.8000 0.8620 0.039 Uiso 1 1 calc GR . . . .
C72 C 0.96697(10) 0.6751(3) 0.95996(10) 0.0282(7) Uani 1 1 d . . . . .
H72A H 0.9930 0.7194 0.9877 0.042 Uiso 1 1 calc GR . . . .
H72B H 0.9647 0.5882 0.9719 0.042 Uiso 1 1 calc GR . . . .
H72C H 0.9408 0.7262 0.9511 0.042 Uiso 1 1 calc GR . . . .
C73 C 1.01622(9) 0.6014(3) 0.93206(10) 0.0242(6) Uani 1 1 d . . . . .
H73A H 1.0388 0.6600 0.9578 0.036 Uiso 1 1 calc GR . . . .
H73B H 1.0209 0.5888 0.9031 0.036 Uiso 1 1 calc GR . . . .
H73C H 1.0180 0.5171 0.9483 0.036 Uiso 1 1 calc GR . . . .
C80 C 0.95332(8) 0.5196(2) 0.79502(9) 0.0166(6) Uani 1 1 d . . . . .
C81 C 0.98013(9) 0.3991(2) 0.82414(10) 0.0212(6) Uani 1 1 d . . . . .
H81A H 1.0030 0.3850 0.8161 0.032 Uiso 1 1 calc GR . . . .
H81B H 0.9609 0.3227 0.8133 0.032 Uiso 1 1 calc GR . . . .
H81C H 0.9937 0.4124 0.8617 0.032 Uiso 1 1 calc GR . . . .
C82 C 0.98480(9) 0.6334(3) 0.80419(10) 0.0219(6) Uani 1 1 d . . . . .
H82A H 1.0067 0.6047 0.7961 0.033 Uiso 1 1 calc GR . . . .
H82B H 0.9996 0.6610 0.8407 0.033 Uiso 1 1 calc GR . . . .
H82C H 0.9681 0.7068 0.7816 0.033 Uiso 1 1 calc GR . . . .
C83 C 0.93225(9) 0.4870(3) 0.73695(10) 0.0269(7) Uani 1 1 d . . . . .
H83A H 0.9551 0.4633 0.7299 0.040 Uiso 1 1 calc GR . . . .
H83B H 0.9162 0.5633 0.7160 0.040 Uiso 1 1 calc GR . . . .
H83C H 0.9119 0.4138 0.7279 0.040 Uiso 1 1 calc GR . . . .


_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
Se1 P2 2.1055(7) . ?
P1 P4 2.2072(10) . ?
P1 P5 2.1773(10) . ?
P1 C1 1.873(3) . ?
P2 C1 1.845(3) . ?
P2 C2 1.818(2) . ?
P2 C4 1.902(2) . ?
P3 C2 1.687(3) . ?
P3 C3 1.914(2) . ?
P4 C1 1.833(3) . ?
P4 C3 1.918(2) . ?
P5 H5 1.31(3) . ?
P5 C4 1.879(3) . ?
C1 C10 1.579(3) . ?
C2 C20 1.541(3) . ?
C3 C4 1.590(3) . ?
C3 C30 1.595(3) . ?
C4 C40 1.607(3) . ?
C10 C11 1.532(4) . ?
C10 C12 1.524(4) . ?
C10 C13 1.532(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.537(4) . ?
C20 C22 1.526(4) . ?
C20 C23 1.530(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.534(3) . ?
C30 C32 1.553(3) . ?
C30 C33 1.538(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 C41 1.535(3) . ?
C40 C42 1.546(3) . ?
C40 C43 1.537(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
Se2 P7 2.1078(7) . ?
P6 P9 2.2082(9) . ?
P6 P10 2.1708(11) . ?
P6 C5 1.880(3) . ?
P7 C5 1.847(3) . ?
P7 C6 1.826(3) . ?
P7 C8 1.908(3) . ?
P8 C6 1.684(3) . ?
P8 C7 1.901(3) . ?
P9 C5 1.848(2) . ?
P9 C7 1.911(3) . ?
P10 H10 1.31(3) . ?
P10 C8 1.878(2) . ?
C5 C50 1.563(4) . ?
C6 C60 1.538(3) . ?
C7 C8 1.594(3) . ?
C7 C70 1.599(3) . ?
C8 C80 1.599(4) . ?
C50 C51 1.479(5) . ?
C50 C51A 1.658(9) . ?
C50 C52 1.601(6) . ?
C50 C52A 1.396(9) . ?
C50 C53 1.541(16) . ?
C50 C53A 1.50(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C60 C61 1.531(4) . ?
C60 C62 1.539(4) . ?
C60 C63 1.536(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C70 C71 1.531(4) . ?
C70 C72 1.542(4) . ?
C70 C73 1.540(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 C81 1.529(3) . ?
C80 C82 1.544(4) . ?
C80 C83 1.537(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?

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
P5 P1 P4 93.78(4) . . ?
C1 P1 P4 52.63(8) . . ?
C1 P1 P5 100.37(8) . . ?
C1 P2 Se1 113.49(9) . . ?
C1 P2 C4 96.44(11) . . ?
C2 P2 Se1 121.21(9) . . ?
C2 P2 C1 104.33(11) . . ?
C2 P2 C4 97.56(11) . . ?
C4 P2 Se1 119.84(8) . . ?
C2 P3 C3 99.62(12) . . ?
C1 P4 P1 54.28(8) . . ?
C1 P4 C3 96.96(11) . . ?
C3 P4 P1 103.82(8) . . ?
P1 P5 H5 95.4(12) . . ?
C4 P5 P1 96.54(8) . . ?
C4 P5 H5 96.9(11) . . ?
P2 C1 P1 110.20(13) . . ?
P4 C1 P1 73.09(10) . . ?
P4 C1 P2 107.55(12) . . ?
C10 C1 P1 115.98(17) . . ?
C10 C1 P2 124.25(18) . . ?
C10 C1 P4 114.26(18) . . ?
P3 C2 P2 109.67(13) . . ?
C20 C2 P2 126.76(19) . . ?
C20 C2 P3 123.48(18) . . ?
P3 C3 P4 100.53(11) . . ?
C4 C3 P3 107.04(16) . . ?
C4 C3 P4 106.65(16) . . ?
C4 C3 C30 126.16(19) . . ?
C30 C3 P3 108.40(17) . . ?
C30 C3 P4 105.15(16) . . ?
P5 C4 P2 103.99(12) . . ?
C3 C4 P2 97.32(15) . . ?
C3 C4 P5 110.46(16) . . ?
C3 C4 C40 120.0(2) . . ?
C40 C4 P2 116.43(17) . . ?
C40 C4 P5 107.36(16) . . ?
C11 C10 C1 109.9(2) . . ?
C11 C10 C13 106.7(2) . . ?
C12 C10 C1 112.1(2) . . ?
C12 C10 C11 110.6(2) . . ?
C12 C10 C13 108.0(2) . . ?
C13 C10 C1 109.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C2 114.2(2) . . ?
C22 C20 C2 109.8(2) . . ?
C22 C20 C21 108.3(2) . . ?
C22 C20 C23 108.5(2) . . ?
C23 C20 C2 108.3(2) . . ?
C23 C20 C21 107.6(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C3 111.2(2) . . ?
C31 C30 C32 105.9(2) . . ?
C31 C30 C33 110.4(2) . . ?
C32 C30 C3 109.76(19) . . ?
C33 C30 C3 115.0(2) . . ?
C33 C30 C32 104.0(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C4 114.3(2) . . ?
C41 C40 C42 109.7(2) . . ?
C41 C40 C43 104.6(2) . . ?
C42 C40 C4 109.9(2) . . ?
C43 C40 C4 113.1(2) . . ?
C43 C40 C42 104.6(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P10 P6 P9 94.65(4) . . ?
C5 P6 P9 53.03(8) . . ?
C5 P6 P10 99.86(9) . . ?
C5 P7 Se2 113.76(8) . . ?
C5 P7 C8 96.24(11) . . ?
C6 P7 Se2 119.41(9) . . ?
C6 P7 C5 105.05(11) . . ?
C6 P7 C8 97.81(11) . . ?
C8 P7 Se2 120.91(8) . . ?
C6 P8 C7 99.43(12) . . ?
C5 P9 P6 54.34(8) . . ?
C5 P9 C7 97.10(11) . . ?
C7 P9 P6 102.74(8) . . ?
P6 P10 H10 93.8(12) . . ?
C8 P10 P6 96.84(8) . . ?
C8 P10 H10 96.1(11) . . ?
P7 C5 P6 112.14(13) . . ?
P7 C5 P9 106.35(13) . . ?
P9 C5 P6 72.63(9) . . ?
C50 C5 P6 112.86(18) . . ?
C50 C5 P7 124.76(18) . . ?
C50 C5 P9 116.33(18) . . ?
P8 C6 P7 109.70(14) . . ?
C60 C6 P7 128.85(19) . . ?
C60 C6 P8 121.26(19) . . ?
P8 C7 P9 98.97(12) . . ?
C8 C7 P8 108.33(16) . . ?
C8 C7 P9 107.60(16) . . ?
C8 C7 C70 125.3(2) . . ?
C70 C7 P8 107.39(16) . . ?
C70 C7 P9 106.07(16) . . ?
P10 C8 P7 105.22(12) . . ?
C7 C8 P7 96.45(15) . . ?
C7 C8 P10 109.51(16) . . ?
C7 C8 C80 121.1(2) . . ?
C80 C8 P7 116.57(16) . . ?
C80 C8 P10 106.79(16) . . ?
C5 C50 C51A 102.3(4) . . ?
C5 C50 C52 108.0(3) . . ?
C51 C50 C5 114.0(3) . . ?
C51 C50 C52 107.2(3) . . ?
C51 C50 C53 109.7(5) . . ?
C52A C50 C5 115.9(5) . . ?
C52A C50 C51A 109.8(5) . . ?
C52A C50 C53A 114.7(10) . . ?
C53 C50 C5 112.1(6) . . ?
C53 C50 C52 105.3(5) . . ?
C53A C50 C5 109.1(11) . . ?
C53A C50 C51A 103.7(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51A H51D 109.5 . . ?
C50 C51A H51E 109.5 . . ?
C50 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52A H52D 109.5 . . ?
C50 C52A H52E 109.5 . . ?
C50 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C53A H53D 109.5 . . ?
C50 C53A H53E 109.5 . . ?
C50 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C6 C60 C62 109.2(2) . . ?
C61 C60 C6 115.0(2) . . ?
C61 C60 C62 107.7(2) . . ?
C61 C60 C63 107.3(2) . . ?
C63 C60 C6 109.0(2) . . ?
C63 C60 C62 108.4(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 C70 C7 111.8(2) . . ?
C71 C70 C72 105.4(2) . . ?
C71 C70 C73 111.0(2) . . ?
C72 C70 C7 109.6(2) . . ?
C73 C70 C7 113.8(2) . . ?
C73 C70 C72 104.7(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C81 C80 C8 113.4(2) . . ?
C81 C80 C82 109.1(2) . . ?
C81 C80 C83 105.4(2) . . ?
C82 C80 C8 111.8(2) . . ?
C83 C80 C8 112.4(2) . . ?
C83 C80 C82 104.2(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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
Se1 P2 C1 P1 -82.40(12) . . . . ?
Se1 P2 C1 P4 -160.35(8) . . . . ?
Se1 P2 C1 C10 62.2(2) . . . . ?
Se1 P2 C2 P3 164.31(7) . . . . ?
Se1 P2 C2 C20 -12.3(2) . . . . ?
P1 P4 C1 P2 106.40(13) . . . . ?
P1 P4 C1 C10 -111.43(19) . . . . ?
P1 P5 C4 P2 46.61(11) . . . . ?
P1 P5 C4 C3 -56.86(16) . . . . ?
P1 P5 C4 C40 170.56(15) . . . . ?
P1 C1 C10 C11 -142.03(19) . . . . ?
P1 C1 C10 C12 94.6(2) . . . . ?
P1 C1 C10 C13 -25.1(3) . . . . ?
P2 C1 C10 C11 75.2(3) . . . . ?
P2 C1 C10 C12 -48.2(3) . . . . ?
P2 C1 C10 C13 -167.9(2) . . . . ?
P2 C2 C20 C21 -46.3(3) . . . . ?
P2 C2 C20 C22 -168.17(18) . . . . ?
P2 C2 C20 C23 73.5(3) . . . . ?
P2 C4 C40 C41 -72.7(3) . . . . ?
P2 C4 C40 C42 163.38(18) . . . . ?
P2 C4 C40 C43 46.9(3) . . . . ?
P3 C2 C20 C21 137.5(2) . . . . ?
P3 C2 C20 C22 15.7(3) . . . . ?
P3 C2 C20 C23 -102.7(2) . . . . ?
P3 C3 C4 P2 50.22(15) . . . . ?
P3 C3 C4 P5 158.16(11) . . . . ?
P3 C3 C4 C40 -76.1(2) . . . . ?
P3 C3 C30 C31 -174.51(16) . . . . ?
P3 C3 C30 C32 -57.7(2) . . . . ?
P3 C3 C30 C33 59.1(2) . . . . ?
P4 P1 C1 P2 -102.94(14) . . . . ?
P4 P1 C1 C10 109.2(2) . . . . ?
P4 C1 C10 C11 -59.8(2) . . . . ?
P4 C1 C10 C12 176.87(18) . . . . ?
P4 C1 C10 C13 57.1(3) . . . . ?
P4 C3 C4 P2 -56.71(15) . . . . ?
P4 C3 C4 P5 51.24(18) . . . . ?
P4 C3 C4 C40 176.95(17) . . . . ?
P4 C3 C30 C31 -67.7(2) . . . . ?
P4 C3 C30 C32 49.1(2) . . . . ?
P4 C3 C30 C33 165.95(18) . . . . ?
P5 P1 C1 P2 -16.12(13) . . . . ?
P5 P1 C1 P4 86.82(7) . . . . ?
P5 P1 C1 C10 -163.94(17) . . . . ?
P5 C4 C40 C41 171.31(18) . . . . ?
P5 C4 C40 C42 47.4(2) . . . . ?
P5 C4 C40 C43 -69.1(2) . . . . ?
C1 P2 C2 P3 -66.21(14) . . . . ?
C1 P2 C2 C20 117.2(2) . . . . ?
C2 P2 C1 P1 143.64(13) . . . . ?
C2 P2 C1 P4 65.69(14) . . . . ?
C2 P2 C1 C10 -71.8(2) . . . . ?
C3 P3 C2 P2 -5.14(14) . . . . ?
C3 P3 C2 C20 171.60(19) . . . . ?
C3 P4 C1 P1 -102.04(9) . . . . ?
C3 P4 C1 P2 4.36(14) . . . . ?
C3 P4 C1 C10 146.54(18) . . . . ?
C3 C4 C40 C41 44.2(3) . . . . ?
C3 C4 C40 C42 -79.8(3) . . . . ?
C3 C4 C40 C43 163.7(2) . . . . ?
C4 P2 C1 P1 44.11(15) . . . . ?
C4 P2 C1 P4 -33.84(14) . . . . ?
C4 P2 C1 C10 -171.3(2) . . . . ?
C4 P2 C2 P3 32.45(14) . . . . ?
C4 P2 C2 C20 -144.1(2) . . . . ?
C4 C3 C30 C31 56.8(3) . . . . ?
C4 C3 C30 C32 173.6(2) . . . . ?
C4 C3 C30 C33 -69.6(3) . . . . ?
C30 C3 C4 P2 179.5(2) . . . . ?
C30 C3 C4 P5 -72.6(3) . . . . ?
C30 C3 C4 C40 53.1(3) . . . . ?
Se2 P7 C5 P6 -87.73(12) . . . . ?
Se2 P7 C5 P9 -165.23(8) . . . . ?
Se2 P7 C5 C50 54.7(2) . . . . ?
Se2 P7 C6 P8 164.55(9) . . . . ?
Se2 P7 C6 C60 -10.3(3) . . . . ?
P6 P9 C5 P7 108.65(14) . . . . ?
P6 P9 C5 C50 -107.4(2) . . . . ?
P6 P10 C8 P7 46.86(11) . . . . ?
P6 P10 C8 C7 -55.84(17) . . . . ?
P6 P10 C8 C80 171.35(14) . . . . ?
P6 C5 C50 C51 -171.4(3) . . . . ?
P6 C5 C50 C51A -141.7(4) . . . . ?
P6 C5 C50 C52 69.6(3) . . . . ?
P6 C5 C50 C52A 99.0(6) . . . . ?
P6 C5 C50 C53 -46.0(5) . . . . ?
P6 C5 C50 C53A -32.3(8) . . . . ?
P7 C5 C50 C51 46.3(4) . . . . ?
P7 C5 C50 C51A 76.1(4) . . . . ?
P7 C5 C50 C52 -72.7(3) . . . . ?
P7 C5 C50 C52A -43.3(6) . . . . ?
P7 C5 C50 C53 171.8(4) . . . . ?
P7 C5 C50 C53A -174.5(8) . . . . ?
P7 C6 C60 C61 -47.0(4) . . . . ?
P7 C6 C60 C62 -168.2(2) . . . . ?
P7 C6 C60 C63 73.6(3) . . . . ?
P7 C8 C80 C81 -66.0(2) . . . . ?
P7 C8 C80 C82 170.17(16) . . . . ?
P7 C8 C80 C83 53.4(3) . . . . ?
P8 C6 C60 C61 138.7(2) . . . . ?
P8 C6 C60 C62 17.4(3) . . . . ?
P8 C6 C60 C63 -100.8(3) . . . . ?
P8 C7 C8 P7 50.02(17) . . . . ?
P8 C7 C8 P10 158.70(12) . . . . ?
P8 C7 C8 C80 -76.4(2) . . . . ?
P8 C7 C70 C71 -179.81(19) . . . . ?
P8 C7 C70 C72 -63.4(2) . . . . ?
P8 C7 C70 C73 53.4(2) . . . . ?
P9 P6 C5 P7 -101.03(14) . . . . ?
P9 P6 C5 C50 111.87(19) . . . . ?
P9 C5 C50 C51 -90.2(3) . . . . ?
P9 C5 C50 C51A -60.4(4) . . . . ?
P9 C5 C50 C52 150.8(3) . . . . ?
P9 C5 C50 C52A -179.8(6) . . . . ?
P9 C5 C50 C53 35.2(5) . . . . ?
P9 C5 C50 C53A 48.9(8) . . . . ?
P9 C7 C8 P7 -56.09(16) . . . . ?
P9 C7 C8 P10 52.59(19) . . . . ?
P9 C7 C8 C80 177.47(18) . . . . ?
P9 C7 C70 C71 -74.7(2) . . . . ?
P9 C7 C70 C72 41.7(2) . . . . ?
P9 C7 C70 C73 158.51(18) . . . . ?
P10 P6 C5 P7 -12.62(13) . . . . ?
P10 P6 C5 P9 88.41(7) . . . . ?
P10 P6 C5 C50 -159.72(16) . . . . ?
P10 C8 C80 C81 176.79(17) . . . . ?
P10 C8 C80 C82 52.9(2) . . . . ?
P10 C8 C80 C83 -63.8(2) . . . . ?
C5 P7 C6 P8 -66.37(16) . . . . ?
C5 P7 C6 C60 118.7(2) . . . . ?
C6 P7 C5 P6 139.90(13) . . . . ?
C6 P7 C5 P9 62.40(15) . . . . ?
C6 P7 C5 C50 -77.6(2) . . . . ?
C7 P8 C6 P7 -5.05(16) . . . . ?
C7 P8 C6 C60 170.3(2) . . . . ?
C7 P9 C5 P6 -100.61(10) . . . . ?
C7 P9 C5 P7 8.03(14) . . . . ?
C7 P9 C5 C50 151.96(19) . . . . ?
C7 C8 C80 C81 50.7(3) . . . . ?
C7 C8 C80 C82 -73.2(3) . . . . ?
C7 C8 C80 C83 170.1(2) . . . . ?
C8 P7 C5 P6 40.06(14) . . . . ?
C8 P7 C5 P9 -37.44(13) . . . . ?
C8 P7 C5 C50 -177.5(2) . . . . ?
C8 P7 C6 P8 32.29(16) . . . . ?
C8 P7 C6 C60 -142.6(2) . . . . ?
C8 C7 C70 C71 51.4(3) . . . . ?
C8 C7 C70 C72 167.9(2) . . . . ?
C8 C7 C70 C73 -75.3(3) . . . . ?
C70 C7 C8 P7 178.4(2) . . . . ?
C70 C7 C8 P10 -72.9(3) . . . . ?
C70 C7 C8 C80 52.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT412_is1106              
;
PROBLEM: Short Intra XH3 .. XHn     H73B   ..  H82B    ..       1.78 Ang.  
RESPONSE: These hydrogen atoms belong to methyl groups and were geometrically
positioned using AFIX 137.

;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive'
####################################################################### 
# 
# 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_is1101
_database_code_depnum_ccdc_archive 'CCDC 1420751'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H37 Cr O6 P5'
_chemical_formula_sum            'C25 H37 Cr O6 P5'
_chemical_formula_weight         640.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3210 0.6240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3730(12)
_cell_length_b                   11.4940(9)
_cell_length_c                   14.2690(11)
_cell_angle_alpha                95.832(8)
_cell_angle_beta                 92.762(8)
_cell_angle_gamma                114.536(6)
_cell_volume                     1531.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46506
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         3.432
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 2.00 ° and 225 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6085
_reflns_number_total             7311
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+1.3669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 P5(H5)
2.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cr1 Cr 0.29571(3) 0.29064(3) 0.38151(2) 0.01874(7) Uani 1 1 d . . . . .
P1 P 0.29920(5) 0.09823(4) 0.30335(3) 0.01748(10) Uani 1 1 d . . . . .
P2 P 0.35254(4) -0.07397(4) 0.13648(3) 0.01484(9) Uani 1 1 d . . . . .
P3 P 0.25289(5) -0.31458(4) 0.22475(3) 0.01913(10) Uani 1 1 d . . . . .
P4 P 0.29026(5) -0.08412(4) 0.34406(3) 0.01964(10) Uani 1 1 d . . . . .
P5 P 0.13687(5) 0.01213(4) 0.18621(3) 0.01644(9) Uani 1 1 d . . . . .
H5 H 0.1734 0.0640 0.1333 0.020 Uiso 1 1 calc R . . . .
O1 O -0.00048(14) 0.01776(13) 0.20390(10) 0.0252(3) Uani 1 1 d . . . . .
O2 O -0.00079(17) 0.11650(16) 0.43140(12) 0.0433(4) Uani 1 1 d . . . . .
O3 O 0.1658(2) 0.33985(16) 0.20238(12) 0.0529(5) Uani 1 1 d . . . . .
O4 O 0.26018(17) 0.51913(14) 0.47978(11) 0.0369(4) Uani 1 1 d . . . . .
O5 O 0.58109(17) 0.47266(15) 0.32361(12) 0.0403(4) Uani 1 1 d . . . . .
O6 O 0.43142(18) 0.26910(17) 0.56987(11) 0.0403(4) Uani 1 1 d . . . . .
C1 C 0.41226(18) 0.01472(16) 0.26245(12) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.36700(17) -0.22557(16) 0.15243(12) 0.0160(3) Uani 1 1 d . . . . .
C3 C 0.15243(17) -0.21128(16) 0.24730(12) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.15401(17) -0.14054(15) 0.15595(12) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.1099(2) 0.17972(19) 0.41205(14) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.2124(2) 0.31660(19) 0.26835(15) 0.0311(5) Uani 1 1 d . . . . .
C7 C 0.2742(2) 0.43255(18) 0.44259(14) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.4757(2) 0.40253(18) 0.34610(14) 0.0259(4) Uani 1 1 d . . . . .
C9 C 0.3810(2) 0.27448(18) 0.49862(14) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.57574(19) 0.08559(18) 0.29364(14) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.6382(2) -0.0134(2) 0.2988(2) 0.0524(8) Uani 1 1 d . . . . .
H11A H 0.5905 -0.0718 0.3443 0.079 Uiso 1 1 calc R . . . .
H11B H 0.6236 -0.0632 0.2362 0.079 Uiso 1 1 calc R . . . .
H11C H 0.7404 0.0315 0.3193 0.079 Uiso 1 1 calc R . . . .
C12 C 0.6472(2) 0.1789(2) 0.22335(16) 0.0383(5) Uani 1 1 d . . . . .
H12A H 0.6052 0.2410 0.2215 0.057 Uiso 1 1 calc R . . . .
H12B H 0.7494 0.2251 0.2433 0.057 Uiso 1 1 calc R . . . .
H12C H 0.6327 0.1304 0.1602 0.057 Uiso 1 1 calc R . . . .
C13 C 0.6070(2) 0.1628(2) 0.39269(15) 0.0329(5) Uani 1 1 d . . . . .
H13A H 0.5619 0.1043 0.4387 0.049 Uiso 1 1 calc R . . . .
H13B H 0.7102 0.2056 0.4099 0.049 Uiso 1 1 calc R . . . .
H13C H 0.5690 0.2279 0.3927 0.049 Uiso 1 1 calc R . . . .
C20 C 0.46566(19) -0.27424(18) 0.09962(13) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.5817(3) -0.1686(3) 0.0550(2) 0.0526(8) Uani 1 1 d . . . . .
H21A H 0.5375 -0.1305 0.0127 0.079 Uiso 1 1 calc R . . . .
H21B H 0.6455 -0.1016 0.1050 0.079 Uiso 1 1 calc R . . . .
H21C H 0.6363 -0.2062 0.0188 0.079 Uiso 1 1 calc R . . . .
C22 C 0.5342(2) -0.3340(2) 0.16575(16) 0.0346(5) Uani 1 1 d . . . . .
H22A H 0.4597 -0.4015 0.1942 0.052 Uiso 1 1 calc R . . . .
H22B H 0.5888 -0.3716 0.1296 0.052 Uiso 1 1 calc R . . . .
H22C H 0.5980 -0.2670 0.2158 0.052 Uiso 1 1 calc R . . . .
C23 C 0.3764(3) -0.3795(3) 0.0179(2) 0.0606(9) Uani 1 1 d . . . . .
H23A H 0.3311 -0.3437 -0.0256 0.091 Uiso 1 1 calc R . . . .
H23B H 0.4382 -0.4107 -0.0161 0.091 Uiso 1 1 calc R . . . .
H23C H 0.3028 -0.4514 0.0434 0.091 Uiso 1 1 calc R . . . .
C30 C 0.01392(19) -0.29227(18) 0.29640(14) 0.0230(4) Uani 1 1 d . . . . .
C31 C -0.0763(2) -0.2174(2) 0.31770(15) 0.0275(4) Uani 1 1 d . . . . .
H31A H -0.0164 -0.1333 0.3544 0.041 Uiso 1 1 calc R . . . .
H31B H -0.1163 -0.2045 0.2581 0.041 Uiso 1 1 calc R . . . .
H31C H -0.1538 -0.2664 0.3543 0.041 Uiso 1 1 calc R . . . .
C32 C 0.0589(2) -0.3229(2) 0.39276(16) 0.0325(5) Uani 1 1 d . . . . .
H32A H 0.1171 -0.3710 0.3826 0.049 Uiso 1 1 calc R . . . .
H32B H 0.1143 -0.2421 0.4346 0.049 Uiso 1 1 calc R . . . .
H32C H -0.0263 -0.3750 0.4220 0.049 Uiso 1 1 calc R . . . .
C33 C -0.0800(2) -0.42527(19) 0.23846(17) 0.0353(5) Uani 1 1 d . . . . .
H33A H -0.0218 -0.4727 0.2251 0.053 Uiso 1 1 calc R . . . .
H33B H -0.1575 -0.4746 0.2749 0.053 Uiso 1 1 calc R . . . .
H33C H -0.1200 -0.4127 0.1787 0.053 Uiso 1 1 calc R . . . .
C40 C 0.05666(18) -0.21195(16) 0.05814(12) 0.0176(3) Uani 1 1 d . . . . .
C41 C 0.0584(2) -0.34138(18) 0.02361(14) 0.0271(4) Uani 1 1 d . . . . .
H41A H 0.0257 -0.3991 0.0720 0.041 Uiso 1 1 calc R . . . .
H41B H -0.0049 -0.3802 -0.0351 0.041 Uiso 1 1 calc R . . . .
H41C H 0.1556 -0.3279 0.0118 0.041 Uiso 1 1 calc R . . . .
C42 C -0.1002(2) -0.2340(2) 0.06299(15) 0.0295(4) Uani 1 1 d . . . . .
H42A H -0.1039 -0.1520 0.0850 0.044 Uiso 1 1 calc R . . . .
H42B H -0.1522 -0.2679 -0.0001 0.044 Uiso 1 1 calc R . . . .
H42C H -0.1439 -0.2960 0.1071 0.044 Uiso 1 1 calc R . . . .
C43 C 0.1094(2) -0.1286(2) -0.02212(13) 0.0291(4) Uani 1 1 d . . . . .
H43A H 0.1106 -0.0435 -0.0040 0.044 Uiso 1 1 calc R . . . .
H43B H 0.2057 -0.1184 -0.0332 0.044 Uiso 1 1 calc R . . . .
H43C H 0.0452 -0.1708 -0.0801 0.044 Uiso 1 1 calc R . . . .


_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
Cr1 P1 2.3886(5) . ?
Cr1 C5 1.919(2) . ?
Cr1 C6 1.903(2) . ?
Cr1 C7 1.872(2) . ?
Cr1 C8 1.904(2) . ?
Cr1 C9 1.915(2) . ?
P1 P4 2.1978(7) . ?
P1 P5 2.1488(7) . ?
P1 C1 1.8773(18) . ?
P2 C1 1.9105(17) . ?
P2 C2 1.8453(17) . ?
P2 C4 1.9218(16) . ?
P3 C2 1.6850(17) . ?
P3 C3 1.8924(17) . ?
P4 C1 1.8615(18) . ?
P4 C3 1.9367(17) . ?
P5 H5 1.0000 . ?
P5 O1 1.4852(13) . ?
P5 C4 1.8465(17) . ?
O2 C5 1.141(3) . ?
O3 C6 1.143(3) . ?
O4 C7 1.146(2) . ?
O5 C8 1.141(3) . ?
O6 C9 1.140(2) . ?
C1 C10 1.563(2) . ?
C2 C20 1.547(2) . ?
C3 C4 1.602(2) . ?
C3 C30 1.594(2) . ?
C4 C40 1.608(2) . ?
C10 C11 1.531(3) . ?
C10 C12 1.528(3) . ?
C10 C13 1.534(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.531(3) . ?
C20 C22 1.529(3) . ?
C20 C23 1.536(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.534(3) . ?
C30 C32 1.551(3) . ?
C30 C33 1.549(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 C41 1.527(2) . ?
C40 C42 1.545(2) . ?
C40 C43 1.542(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C5 Cr1 P1 85.47(6) . . ?
C6 Cr1 P1 90.77(6) . . ?
C6 Cr1 C5 89.87(10) . . ?
C6 Cr1 C8 87.36(9) . . ?
C6 Cr1 C9 176.60(8) . . ?
C7 Cr1 P1 174.54(6) . . ?
C7 Cr1 C5 89.30(8) . . ?
C7 Cr1 C6 87.65(9) . . ?
C7 Cr1 C8 90.31(9) . . ?
C7 Cr1 C9 89.05(8) . . ?
C8 Cr1 P1 94.84(6) . . ?
C8 Cr1 C5 177.22(9) . . ?
C8 Cr1 C9 91.82(9) . . ?
C9 Cr1 P1 92.59(6) . . ?
C9 Cr1 C5 90.93(9) . . ?
P4 P1 Cr1 136.65(3) . . ?
P5 P1 Cr1 111.55(2) . . ?
P5 P1 P4 96.11(2) . . ?
C1 P1 Cr1 146.33(6) . . ?
C1 P1 P4 53.66(5) . . ?
C1 P1 P5 95.88(6) . . ?
C1 P2 C4 93.23(7) . . ?
C2 P2 C1 100.04(8) . . ?
C2 P2 C4 94.33(7) . . ?
C2 P3 C3 98.49(8) . . ?
C1 P4 P1 54.33(6) . . ?
C1 P4 C3 96.83(7) . . ?
C3 P4 P1 102.47(6) . . ?
P1 P5 H5 106.2 . . ?
O1 P5 P1 114.33(6) . . ?
O1 P5 H5 106.2 . . ?
O1 P5 C4 123.23(8) . . ?
C4 P5 P1 99.32(5) . . ?
C4 P5 H5 106.2 . . ?
P1 C1 P2 112.96(9) . . ?
P4 C1 P1 72.01(6) . . ?
P4 C1 P2 108.71(8) . . ?
C10 C1 P1 117.18(12) . . ?
C10 C1 P2 117.92(12) . . ?
C10 C1 P4 119.62(12) . . ?
P3 C2 P2 113.89(9) . . ?
C20 C2 P2 124.24(12) . . ?
C20 C2 P3 121.73(12) . . ?
P3 C3 P4 97.06(8) . . ?
C4 C3 P3 108.02(11) . . ?
C4 C3 P4 107.10(10) . . ?
C30 C3 P3 107.89(11) . . ?
C30 C3 P4 107.90(12) . . ?
C30 C3 C4 125.26(14) . . ?
P5 C4 P2 100.01(8) . . ?
C3 C4 P2 100.69(10) . . ?
C3 C4 P5 111.72(11) . . ?
C3 C4 C40 123.62(13) . . ?
C40 C4 P2 110.59(11) . . ?
C40 C4 P5 107.53(11) . . ?
O2 C5 Cr1 178.22(18) . . ?
O3 C6 Cr1 175.93(17) . . ?
O4 C7 Cr1 179.61(18) . . ?
O5 C8 Cr1 177.20(18) . . ?
O6 C9 Cr1 177.33(18) . . ?
C11 C10 C1 109.83(16) . . ?
C11 C10 C13 106.57(18) . . ?
C12 C10 C1 109.02(16) . . ?
C12 C10 C11 111.3(2) . . ?
C12 C10 C13 108.43(16) . . ?
C13 C10 C1 111.73(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C2 113.07(16) . . ?
C21 C20 C23 106.5(2) . . ?
C22 C20 C2 110.73(15) . . ?
C22 C20 C21 109.63(17) . . ?
C22 C20 C23 107.8(2) . . ?
C23 C20 C2 108.95(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C3 112.31(15) . . ?
C31 C30 C32 106.60(16) . . ?
C31 C30 C33 109.82(16) . . ?
C32 C30 C3 109.51(15) . . ?
C33 C30 C3 112.91(15) . . ?
C33 C30 C32 105.25(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C4 113.99(14) . . ?
C41 C40 C42 108.05(15) . . ?
C41 C40 C43 105.58(15) . . ?
C42 C40 C4 112.67(14) . . ?
C43 C40 C4 110.53(14) . . ?
C43 C40 C42 105.44(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
Cr1 P1 C1 P2 -135.17(7) . . . . ?
Cr1 P1 C1 P4 121.60(8) . . . . ?
Cr1 P1 C1 C10 6.9(2) . . . . ?
P1 P4 C1 P2 -108.84(9) . . . . ?
P1 P4 C1 C10 111.58(14) . . . . ?
P1 P5 C4 P2 -55.90(7) . . . . ?
P1 P5 C4 C3 49.95(11) . . . . ?
P1 P5 C4 C40 -171.38(10) . . . . ?
P1 C1 C10 C11 152.29(17) . . . . ?
P1 C1 C10 C12 -85.58(18) . . . . ?
P1 C1 C10 C13 34.2(2) . . . . ?
P2 C1 C10 C11 -67.5(2) . . . . ?
P2 C1 C10 C12 54.63(19) . . . . ?
P2 C1 C10 C13 174.45(13) . . . . ?
P2 C2 C20 C21 16.9(2) . . . . ?
P2 C2 C20 C22 140.38(15) . . . . ?
P2 C2 C20 C23 -101.2(2) . . . . ?
P2 C4 C40 C41 72.19(17) . . . . ?
P2 C4 C40 C42 -164.22(13) . . . . ?
P2 C4 C40 C43 -46.54(16) . . . . ?
P3 C2 C20 C21 -167.77(17) . . . . ?
P3 C2 C20 C22 -44.3(2) . . . . ?
P3 C2 C20 C23 74.1(2) . . . . ?
P3 C3 C4 P2 -48.38(11) . . . . ?
P3 C3 C4 P5 -153.78(8) . . . . ?
P3 C3 C4 C40 75.36(16) . . . . ?
P3 C3 C30 C31 -179.81(13) . . . . ?
P3 C3 C30 C32 61.96(17) . . . . ?
P3 C3 C30 C33 -54.97(19) . . . . ?
P4 P1 C1 P2 103.22(9) . . . . ?
P4 P1 C1 C10 -114.67(15) . . . . ?
P4 C1 C10 C11 68.5(2) . . . . ?
P4 C1 C10 C12 -169.41(14) . . . . ?
P4 C1 C10 C13 -49.6(2) . . . . ?
P4 C3 C4 P2 55.22(11) . . . . ?
P4 C3 C4 P5 -50.18(12) . . . . ?
P4 C3 C4 C40 178.96(12) . . . . ?
P4 C3 C30 C31 76.31(17) . . . . ?
P4 C3 C30 C32 -41.93(17) . . . . ?
P4 C3 C30 C33 -158.85(14) . . . . ?
P5 P1 C1 P2 9.96(9) . . . . ?
P5 P1 C1 P4 -93.27(4) . . . . ?
P5 P1 C1 C10 152.07(13) . . . . ?
P5 C4 C40 C41 -179.55(13) . . . . ?
P5 C4 C40 C42 -55.95(17) . . . . ?
P5 C4 C40 C43 61.72(16) . . . . ?
O1 P5 C4 P2 176.75(7) . . . . ?
O1 P5 C4 C3 -77.40(13) . . . . ?
O1 P5 C4 C40 61.27(14) . . . . ?
C1 P2 C2 P3 65.06(11) . . . . ?
C1 P2 C2 C20 -119.27(15) . . . . ?
C2 P3 C3 P4 -81.05(9) . . . . ?
C2 P3 C3 C4 29.54(12) . . . . ?
C2 P3 C3 C30 167.52(12) . . . . ?
C3 P3 C2 P2 4.02(11) . . . . ?
C3 P3 C2 C20 -171.77(14) . . . . ?
C3 P4 C1 P1 100.47(7) . . . . ?
C3 P4 C1 P2 -8.37(10) . . . . ?
C3 P4 C1 C10 -147.95(13) . . . . ?
C3 C4 C40 C41 -47.0(2) . . . . ?
C3 C4 C40 C42 76.6(2) . . . . ?
C3 C4 C40 C43 -165.74(15) . . . . ?
C4 P2 C2 P3 -28.99(10) . . . . ?
C4 P2 C2 C20 146.67(14) . . . . ?
C4 C3 C30 C31 -51.0(2) . . . . ?
C4 C3 C30 C32 -169.28(16) . . . . ?
C4 C3 C30 C33 73.8(2) . . . . ?
C30 C3 C4 P2 -177.09(13) . . . . ?
C30 C3 C4 P5 77.50(17) . . . . ?
C30 C3 C4 C40 -53.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT910_is1101              
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         12 Report
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2Theta = 55.7deg. Please refer to the completeness statistics.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_is1205a
_database_code_depnum_ccdc_archive 'CCDC 1420752'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H43 Cl2 O P5 Ru, 3(C4 H8 O)'
_chemical_formula_sum            'C38 H67 Cl2 O4 P5 Ru'
_chemical_formula_weight         914.73
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8060(2)
_cell_length_b                   15.2568(2)
_cell_length_c                   15.4858(2)
_cell_angle_alpha                100.2990(10)
_cell_angle_beta                 108.0440(10)
_cell_angle_gamma                109.1480(10)
_cell_volume                     2178.61(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.8993.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44124
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.659
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.860
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7567
_reflns_number_total             9636
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+2.5244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.9 with sigma of 0.02
 C301-C302 = C302-C303 = C303-C304
 1.52 with sigma of 0.02
 C311-C312 = C312-C313 = C313-C314
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O300 \\sim C301 \\sim C302 \\sim C303 \\sim C304 \\sim O310 \\sim C311 \\sim
C312 \\sim C313 \\sim C314: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{O100, C101, C102, C103, C104} sigma for 1-2: 0.01, 1-3: 0.02
{O300, C314, C313, C312, C311} sigma for 1-2: 0.01, 1-3: 0.02
as
{O300, C301, C302, C303, C304}
{O100, C101, C102, C103, C104} sigma for 1-2: 0.01, 1-3: 0.02
as
{O310, C311, C312, C313, C314}
5. Others
 Sof(O310)=Sof(C311)=Sof(H31D)=Sof(H31E)=Sof(C312)=Sof(H31F)=Sof(H31G)=
 Sof(C313)=Sof(H31H)=Sof(H31I)=Sof(C314)=Sof(H31J)=Sof(H31K)=1-FVAR(1)
 Sof(O300)=Sof(C301)=Sof(H30A)=Sof(H30B)=Sof(C302)=Sof(H30C)=Sof(H30D)=
 Sof(C303)=Sof(H30E)=Sof(H30F)=Sof(C304)=Sof(H30G)=Sof(H30H)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C201(H20A,
 H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C301(H30A,H30B),
 C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C311(H31D,H31E), C312(H31F,
 H31G), C313(H31H,H31I), C314(H31J,H31K)
6.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ru1 Ru 0.92679(2) -0.06537(2) 0.67738(2) 0.02798(8) Uani 1 1 d . . . . .
P1 P 1.02178(8) 0.17677(5) 0.64797(5) 0.02985(16) Uani 1 1 d . . . . .
P2 P 0.78784(7) 0.15289(5) 0.73334(5) 0.02372(14) Uani 1 1 d . . . . .
P3 P 0.91247(8) 0.35079(5) 0.86737(5) 0.03109(17) Uani 1 1 d . . . . .
P4 P 1.04087(8) 0.31667(5) 0.73295(6) 0.03094(17) Uani 1 1 d . . . . .
P5 P 1.02968(7) 0.10670(5) 0.75886(5) 0.02551(15) Uani 1 1 d . . . . .
Cl1 Cl 1.13550(8) -0.01739(6) 0.64032(6) 0.04032(18) Uani 1 1 d . . . . .
Cl2 Cl 1.07597(10) -0.08017(6) 0.82078(6) 0.0466(2) Uani 1 1 d . . . . .
O1 O 1.1965(2) 0.13859(15) 0.81962(15) 0.0355(5) Uani 1 1 d D . . . .
H1 H 1.212(4) 0.0872(19) 0.815(3) 0.053 Uiso 1 1 d DR . . . .
C1 C 0.8726(3) 0.21148(19) 0.65612(19) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.7600(3) 0.25464(19) 0.79504(19) 0.0265(5) Uani 1 1 d . . . . .
C3 C 1.0448(3) 0.2980(2) 0.8523(2) 0.0293(6) Uani 1 1 d . . . . .
C4 C 0.9680(3) 0.18243(19) 0.83244(19) 0.0258(5) Uani 1 1 d . . . . .
C10 C 0.7791(3) 0.2224(2) 0.5625(2) 0.0333(6) Uani 1 1 d . . . . .
C11 C 0.7229(4) 0.2993(3) 0.5878(3) 0.0519(9) Uani 1 1 d . . . . .
H11A H 0.6598 0.3032 0.5289 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.8033 0.3630 0.6232 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.6695 0.2808 0.6273 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.6558(3) 0.1250(3) 0.4986(2) 0.0455(8) Uani 1 1 d . . . . .
H12A H 0.5931 0.1349 0.4438 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.6015 0.0981 0.5351 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.6934 0.0794 0.4760 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.8665(4) 0.2574(3) 0.5045(2) 0.0427(8) Uani 1 1 d . . . . .
H13A H 0.8086 0.2711 0.4505 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.8949 0.2064 0.4806 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.9519 0.3169 0.5455 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.6108(3) 0.2483(2) 0.7855(2) 0.0332(6) Uani 1 1 d . . . . .
C21 C 0.4913(4) 0.1711(3) 0.6951(3) 0.0595(10) Uani 1 1 d . . . . .
H21A H 0.4954 0.1075 0.6928 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.5023 0.1883 0.6391 0.089 Uiso 1 1 calc GR . . . .
H21C H 0.3991 0.1676 0.6951 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.6056(4) 0.3480(3) 0.7903(3) 0.0568(10) Uani 1 1 d . . . . .
H22A H 0.6750 0.3955 0.8524 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.5096 0.3428 0.7823 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.6289 0.3696 0.7392 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.5818(4) 0.2206(3) 0.8700(3) 0.0590(10) Uani 1 1 d . . . . .
H23A H 0.6583 0.2677 0.9301 0.088 Uiso 1 1 calc GR . . . .
H23B H 0.5783 0.1551 0.8667 0.088 Uiso 1 1 calc GR . . . .
H23C H 0.4903 0.2214 0.8671 0.088 Uiso 1 1 calc GR . . . .
C30 C 1.2002(3) 0.3732(2) 0.9314(2) 0.0392(7) Uani 1 1 d . . . . .
C31 C 1.3204(3) 0.3452(3) 0.9218(3) 0.0508(9) Uani 1 1 d . . . . .
H31A H 1.4129 0.3994 0.9624 0.076 Uiso 1 1 calc GR . . . .
H31B H 1.3101 0.3312 0.8550 0.076 Uiso 1 1 calc GR . . . .
H31C H 1.3151 0.2871 0.9417 0.076 Uiso 1 1 calc GR . . . .
C32 C 1.2331(4) 0.4754(2) 0.9175(3) 0.0510(9) Uani 1 1 d . . . . .
H32A H 1.3234 0.5230 0.9690 0.076 Uiso 1 1 calc GR . . . .
H32B H 1.1560 0.4952 0.9191 0.076 Uiso 1 1 calc GR . . . .
H32C H 1.2407 0.4727 0.8558 0.076 Uiso 1 1 calc GR . . . .
C33 C 1.2134(4) 0.3900(3) 1.0349(2) 0.0493(9) Uani 1 1 d . . . . .
H33A H 1.3107 0.4362 1.0783 0.074 Uiso 1 1 calc GR . . . .
H33B H 1.1923 0.3278 1.0489 0.074 Uiso 1 1 calc GR . . . .
H33C H 1.1456 0.4167 1.0439 0.074 Uiso 1 1 calc GR . . . .
C40 C 0.9527(3) 0.1431(2) 0.9192(2) 0.0311(6) Uani 1 1 d . . . . .
C41 C 0.9096(4) 0.2032(2) 0.9863(2) 0.0390(7) Uani 1 1 d . . . . .
H41A H 0.9204 0.1827 1.0437 0.058 Uiso 1 1 calc GR . . . .
H41B H 0.8100 0.1923 0.9532 0.058 Uiso 1 1 calc GR . . . .
H41C H 0.9711 0.2727 1.0046 0.058 Uiso 1 1 calc GR . . . .
C42 C 1.0919(3) 0.1373(2) 0.9796(2) 0.0400(7) Uani 1 1 d . . . . .
H42A H 1.0877 0.1276 1.0396 0.060 Uiso 1 1 calc GR . . . .
H42B H 1.1735 0.1983 0.9936 0.060 Uiso 1 1 calc GR . . . .
H42C H 1.1029 0.0825 0.9438 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.8358(3) 0.0391(2) 0.8835(2) 0.0356(7) Uani 1 1 d . . . . .
H43A H 0.8276 0.0179 0.9383 0.053 Uiso 1 1 calc GR . . . .
H43B H 0.8608 -0.0053 0.8451 0.053 Uiso 1 1 calc GR . . . .
H43C H 0.7446 0.0383 0.8442 0.053 Uiso 1 1 calc GR . . . .
C51 C 0.7962(4) -0.2256(2) 0.6222(3) 0.0530(9) Uani 1 1 d . . . . .
H51 H 0.8169 -0.2782 0.6372 0.064 Uiso 1 1 calc R . . . .
C52 C 0.8220(4) -0.1955(2) 0.5485(2) 0.0468(8) Uani 1 1 d . . . . .
H52 H 0.8599 -0.2280 0.5123 0.056 Uiso 1 1 calc R . . . .
C53 C 0.7926(3) -0.1165(3) 0.5262(2) 0.0466(8) Uani 1 1 d . . . . .
H53 H 0.8156 -0.0935 0.4777 0.056 Uiso 1 1 calc R . . . .
C54 C 0.7297(3) -0.0728(2) 0.5761(3) 0.0465(8) Uani 1 1 d . . . . .
H54 H 0.7056 -0.0218 0.5596 0.056 Uiso 1 1 calc R . . . .
C55 C 0.7015(3) -0.1040(2) 0.6512(3) 0.0462(8) Uani 1 1 d . . . . .
H55 H 0.6575 -0.0748 0.6846 0.055 Uiso 1 1 calc R . . . .
C56 C 0.7383(4) -0.1774(3) 0.6757(3) 0.0490(9) Uani 1 1 d . . . . .
H56 H 0.7250 -0.1959 0.7287 0.059 Uiso 1 1 calc R . . . .
O100 O -0.1339(4) 0.5811(3) 0.6603(2) 0.0893(10) Uani 1 1 d D . . . .
C101 C -0.0137(7) 0.5953(6) 0.6368(4) 0.116(2) Uani 1 1 d D . . . .
H10A H 0.0106 0.6540 0.6159 0.140 Uiso 1 1 calc R . . . .
H10B H -0.0344 0.5381 0.5841 0.140 Uiso 1 1 calc R . . . .
C102 C 0.1038(7) 0.6073(6) 0.7215(5) 0.133(3) Uani 1 1 d D . . . .
H10C H 0.1106 0.5442 0.7218 0.159 Uiso 1 1 calc R . . . .
H10D H 0.1954 0.6545 0.7255 0.159 Uiso 1 1 calc R . . . .
C103 C 0.0690(7) 0.6438(6) 0.7993(4) 0.125(3) Uani 1 1 d D . . . .
H10E H 0.1072 0.7160 0.8192 0.150 Uiso 1 1 calc R . . . .
H10F H 0.1093 0.6235 0.8550 0.150 Uiso 1 1 calc R . . . .
C104 C -0.0852(6) 0.6015(5) 0.7623(4) 0.0979(18) Uani 1 1 d D . . . .
H10G H -0.1207 0.5406 0.7785 0.117 Uiso 1 1 calc R . . . .
H10H H -0.1196 0.6478 0.7897 0.117 Uiso 1 1 calc R . . . .
O200 O 0.4688(4) 0.8218(3) 0.7621(3) 0.0973(12) Uani 1 1 d . . . . .
C201 C 0.4047(6) 0.8851(4) 0.7776(3) 0.0790(13) Uani 1 1 d . . . . .
H20A H 0.2997 0.8505 0.7438 0.095 Uiso 1 1 calc R . . . .
H20B H 0.4380 0.9405 0.7535 0.095 Uiso 1 1 calc R . . . .
C202 C 0.4446(6) 0.9206(5) 0.8809(4) 0.107(2) Uani 1 1 d . . . . .
H20C H 0.3616 0.9218 0.8949 0.128 Uiso 1 1 calc R . . . .
H20D H 0.5220 0.9872 0.9093 0.128 Uiso 1 1 calc R . . . .
C203 C 0.4936(8) 0.8500(6) 0.9187(4) 0.116(2) Uani 1 1 d . . . . .
H20E H 0.5781 0.8840 0.9800 0.139 Uiso 1 1 calc R . . . .
H20F H 0.4170 0.8014 0.9289 0.139 Uiso 1 1 calc R . . . .
C204 C 0.5296(6) 0.8032(4) 0.8451(4) 0.0886(16) Uani 1 1 d . . . . .
H20G H 0.6345 0.8293 0.8655 0.106 Uiso 1 1 calc R . . . .
H20H H 0.4929 0.7318 0.8344 0.106 Uiso 1 1 calc R . . . .
O300 O 0.3151(13) 0.4589(11) 0.6308(10) 0.206(4) Uani 0.528(7) 1 d D U P A 1
C301 C 0.4167(17) 0.5212(13) 0.7249(9) 0.168(4) Uani 0.528(7) 1 d D U P A 1
H30A H 0.4488 0.4824 0.7646 0.201 Uiso 0.528(7) 1 calc R . P A 1
H30B H 0.3746 0.5582 0.7569 0.201 Uiso 0.528(7) 1 calc R . P A 1
C302 C 0.5358(15) 0.5873(12) 0.7100(9) 0.169(4) Uani 0.528(7) 1 d D U P A 1
H30C H 0.6199 0.5714 0.7307 0.203 Uiso 0.528(7) 1 calc R . P A 1
H30D H 0.5632 0.6562 0.7452 0.203 Uiso 0.528(7) 1 calc R . P A 1
C303 C 0.478(2) 0.5693(12) 0.6062(10) 0.188(4) Uani 0.528(7) 1 d D U P A 1
H30E H 0.5535 0.5932 0.5823 0.225 Uiso 0.528(7) 1 calc R . P A 1
H30F H 0.4072 0.5975 0.5859 0.225 Uiso 0.528(7) 1 calc R . P A 1
C304 C 0.4106(18) 0.4619(11) 0.5778(10) 0.188(4) Uani 0.528(7) 1 d D U P A 1
H30G H 0.4794 0.4334 0.6022 0.225 Uiso 0.528(7) 1 calc R . P A 1
H30H H 0.3570 0.4311 0.5079 0.225 Uiso 0.528(7) 1 calc R . P A 1
O310 O 0.3696(16) 0.4332(10) 0.6520(11) 0.190(4) Uani 0.472(7) 1 d D U P A 2
C311 C 0.4936(18) 0.5224(14) 0.7065(13) 0.178(5) Uani 0.472(7) 1 d D U P A 2
H31D H 0.5816 0.5106 0.7218 0.214 Uiso 0.472(7) 1 calc R . P A 2
H31E H 0.4893 0.5532 0.7668 0.214 Uiso 0.472(7) 1 calc R . P A 2
C312 C 0.4898(17) 0.5837(13) 0.6443(15) 0.184(4) Uani 0.472(7) 1 d D U P A 2
H31F H 0.5405 0.6539 0.6819 0.221 Uiso 0.472(7) 1 calc R . P A 2
H31G H 0.5329 0.5694 0.5986 0.221 Uiso 0.472(7) 1 calc R . P A 2
C313 C 0.3384(18) 0.5568(12) 0.5951(13) 0.168(4) Uani 0.472(7) 1 d D U P A 2
H31H H 0.3045 0.5941 0.6345 0.202 Uiso 0.472(7) 1 calc R . P A 2
H31I H 0.3185 0.5708 0.5334 0.202 Uiso 0.472(7) 1 calc R . P A 2
C314 C 0.2679(16) 0.4536(12) 0.5794(15) 0.191(5) Uani 0.472(7) 1 d D U P A 2
H31J H 0.2482 0.4153 0.5142 0.230 Uiso 0.472(7) 1 calc R . P A 2
H31K H 0.1769 0.4380 0.5879 0.230 Uiso 0.472(7) 1 calc R . P A 2


_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
Ru1 P5 2.3982(7) . ?
Ru1 Cl1 2.4126(7) . ?
Ru1 Cl2 2.4045(8) . ?
Ru1 C51 2.222(3) . ?
Ru1 C52 2.217(3) . ?
Ru1 C53 2.167(3) . ?
Ru1 C54 2.172(3) . ?
Ru1 C55 2.191(3) . ?
Ru1 C56 2.177(3) . ?
P1 P4 2.2066(11) . ?
P1 P5 2.1736(10) . ?
P1 C1 1.886(3) . ?
P2 C1 1.895(3) . ?
P2 C2 1.835(3) . ?
P2 C4 1.917(3) . ?
P3 C2 1.675(3) . ?
P3 C3 1.909(3) . ?
P4 C1 1.833(3) . ?
P4 C3 1.909(3) . ?
P5 O1 1.607(2) . ?
P5 C4 1.892(3) . ?
O1 H1 0.848(18) . ?
C1 C10 1.561(4) . ?
C2 C20 1.542(4) . ?
C3 C4 1.607(4) . ?
C3 C30 1.611(4) . ?
C4 C40 1.598(4) . ?
C10 C11 1.533(4) . ?
C10 C12 1.523(4) . ?
C10 C13 1.533(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.519(5) . ?
C20 C22 1.530(4) . ?
C20 C23 1.534(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.534(5) . ?
C30 C32 1.552(5) . ?
C30 C33 1.531(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 C41 1.541(4) . ?
C40 C42 1.546(4) . ?
C40 C43 1.536(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.374(5) . ?
C51 C56 1.422(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.416(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.412(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(5) . ?
C56 H56 0.9500 . ?
O100 C101 1.415(6) . ?
O100 C104 1.440(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.448(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.443(7) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.447(6) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O200 C201 1.388(6) . ?
O200 C204 1.378(6) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.465(7) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.480(9) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.459(8) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O300 C301 1.436(10) . ?
O300 C304 1.499(10) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.464(8) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C302 C303 1.470(10) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.473(8) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
O310 C311 1.432(10) . ?
O310 C314 1.468(10) . ?
C311 H31D 0.9900 . ?
C311 H31E 0.9900 . ?
C311 C312 1.458(8) . ?
C312 H31F 0.9900 . ?
C312 H31G 0.9900 . ?
C312 C313 1.450(10) . ?
C313 H31H 0.9900 . ?
C313 H31I 0.9900 . ?
C313 C314 1.442(8) . ?
C314 H31J 0.9900 . ?
C314 H31K 0.9900 . ?

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
P5 Ru1 Cl1 80.88(3) . . ?
P5 Ru1 Cl2 86.92(3) . . ?
Cl2 Ru1 Cl1 86.07(3) . . ?
C51 Ru1 P5 165.45(11) . . ?
C51 Ru1 Cl1 113.37(11) . . ?
C51 Ru1 Cl2 91.08(11) . . ?
C52 Ru1 P5 153.93(10) . . ?
C52 Ru1 Cl1 88.61(9) . . ?
C52 Ru1 Cl2 116.26(10) . . ?
C52 Ru1 C51 36.07(14) . . ?
C53 Ru1 P5 117.93(10) . . ?
C53 Ru1 Cl1 89.65(9) . . ?
C53 Ru1 Cl2 153.77(11) . . ?
C53 Ru1 C51 66.99(14) . . ?
C53 Ru1 C52 37.68(14) . . ?
C53 Ru1 C54 37.51(14) . . ?
C53 Ru1 C55 67.93(13) . . ?
C53 Ru1 C56 80.17(13) . . ?
C54 Ru1 P5 97.00(9) . . ?
C54 Ru1 Cl1 118.27(11) . . ?
C54 Ru1 Cl2 155.65(11) . . ?
C54 Ru1 C51 79.12(13) . . ?
C54 Ru1 C52 67.13(13) . . ?
C54 Ru1 C55 37.76(14) . . ?
C54 Ru1 C56 67.41(14) . . ?
C55 Ru1 P5 101.42(9) . . ?
C55 Ru1 Cl1 155.92(10) . . ?
C55 Ru1 Cl2 117.90(11) . . ?
C55 Ru1 C51 66.91(14) . . ?
C55 Ru1 C52 78.97(12) . . ?
C56 Ru1 P5 127.88(10) . . ?
C56 Ru1 Cl1 150.96(10) . . ?
C56 Ru1 Cl2 91.20(11) . . ?
C56 Ru1 C51 37.70(14) . . ?
C56 Ru1 C52 66.77(13) . . ?
C56 Ru1 C55 36.87(14) . . ?
P5 P1 P4 96.46(4) . . ?
C1 P1 P4 52.51(9) . . ?
C1 P1 P5 94.92(9) . . ?
C1 P2 C4 93.45(12) . . ?
C2 P2 C1 100.13(12) . . ?
C2 P2 C4 94.94(12) . . ?
C2 P3 C3 99.11(13) . . ?
C1 P4 P1 54.73(9) . . ?
C1 P4 C3 97.23(12) . . ?
C3 P4 P1 104.42(9) . . ?
P1 P5 Ru1 105.78(3) . . ?
O1 P5 Ru1 107.51(8) . . ?
O1 P5 P1 105.19(9) . . ?
O1 P5 C4 106.79(12) . . ?
C4 P5 Ru1 130.62(9) . . ?
C4 P5 P1 98.19(9) . . ?
P5 O1 H1 108(3) . . ?
P1 C1 P2 112.71(14) . . ?
P4 C1 P1 72.76(10) . . ?
P4 C1 P2 109.35(14) . . ?
C10 C1 P1 115.05(19) . . ?
C10 C1 P2 120.60(19) . . ?
C10 C1 P4 116.87(19) . . ?
P3 C2 P2 113.25(15) . . ?
C20 C2 P2 122.6(2) . . ?
C20 C2 P3 124.0(2) . . ?
P3 C3 P4 98.81(13) . . ?
C4 C3 P3 106.52(17) . . ?
C4 C3 P4 106.89(18) . . ?
C4 C3 C30 127.8(2) . . ?
C30 C3 P3 107.04(19) . . ?
C30 C3 P4 106.14(19) . . ?
P5 C4 P2 97.07(12) . . ?
C3 C4 P2 100.18(17) . . ?
C3 C4 P5 114.36(18) . . ?
C40 C4 P2 113.09(18) . . ?
C40 C4 P5 110.53(18) . . ?
C40 C4 C3 119.0(2) . . ?
C11 C10 C1 109.7(2) . . ?
C11 C10 C13 107.0(3) . . ?
C12 C10 C1 111.0(2) . . ?
C12 C10 C11 110.5(3) . . ?
C12 C10 C13 107.3(3) . . ?
C13 C10 C1 111.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C2 113.3(2) . . ?
C21 C20 C22 110.2(3) . . ?
C21 C20 C23 106.8(3) . . ?
C22 C20 C2 110.1(3) . . ?
C22 C20 C23 107.3(3) . . ?
C23 C20 C2 109.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C3 113.0(2) . . ?
C31 C30 C32 106.1(3) . . ?
C32 C30 C3 108.9(3) . . ?
C33 C30 C3 114.6(3) . . ?
C33 C30 C31 108.9(3) . . ?
C33 C30 C32 104.7(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C4 114.4(2) . . ?
C41 C40 C42 108.6(2) . . ?
C42 C40 C4 111.2(2) . . ?
C43 C40 C4 111.6(2) . . ?
C43 C40 C41 104.5(2) . . ?
C43 C40 C42 105.9(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Ru1 C51 H51 131.4 . . ?
C52 C51 Ru1 71.77(19) . . ?
C52 C51 H51 120.2 . . ?
C52 C51 C56 119.7(3) . . ?
C56 C51 Ru1 69.41(18) . . ?
C56 C51 H51 120.2 . . ?
Ru1 C52 H52 131.7 . . ?
C51 C52 Ru1 72.16(19) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 Ru1 69.21(18) . . ?
C53 C52 H52 119.8 . . ?
Ru1 C53 H53 127.1 . . ?
C52 C53 Ru1 73.11(19) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 Ru1 71.47(19) . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
Ru1 C54 H54 129.8 . . ?
C53 C54 Ru1 71.03(19) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(3) . . ?
C55 C54 Ru1 71.85(19) . . ?
C55 C54 H54 119.8 . . ?
Ru1 C55 H55 131.0 . . ?
C54 C55 Ru1 70.39(18) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 Ru1 70.99(19) . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55 120.2 . . ?
Ru1 C56 H56 127.2 . . ?
C51 C56 Ru1 72.89(19) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 Ru1 72.15(19) . . ?
C55 C56 C51 120.5(3) . . ?
C55 C56 H56 119.8 . . ?
C101 O100 C104 107.4(4) . . ?
O100 C101 H10A 110.2 . . ?
O100 C101 H10B 110.2 . . ?
O100 C101 C102 107.7(4) . . ?
H10A C101 H10B 108.5 . . ?
C102 C101 H10A 110.2 . . ?
C102 C101 H10B 110.2 . . ?
C101 C102 H10C 111.0 . . ?
C101 C102 H10D 111.0 . . ?
H10C C102 H10D 109.0 . . ?
C103 C102 C101 104.0(5) . . ?
C103 C102 H10C 111.0 . . ?
C103 C102 H10D 111.0 . . ?
C102 C103 H10E 110.7 . . ?
C102 C103 H10F 110.7 . . ?
C102 C103 C104 105.4(5) . . ?
H10E C103 H10F 108.8 . . ?
C104 C103 H10E 110.7 . . ?
C104 C103 H10F 110.7 . . ?
O100 C104 C103 106.1(4) . . ?
O100 C104 H10G 110.5 . . ?
O100 C104 H10H 110.5 . . ?
C103 C104 H10G 110.5 . . ?
C103 C104 H10H 110.5 . . ?
H10G C104 H10H 108.7 . . ?
C204 O200 C201 110.7(4) . . ?
O200 C201 H20A 110.2 . . ?
O200 C201 H20B 110.2 . . ?
O200 C201 C202 107.4(4) . . ?
H20A C201 H20B 108.5 . . ?
C202 C201 H20A 110.2 . . ?
C202 C201 H20B 110.2 . . ?
C201 C202 H20C 110.8 . . ?
C201 C202 H20D 110.8 . . ?
C201 C202 C203 104.7(5) . . ?
H20C C202 H20D 108.9 . . ?
C203 C202 H20C 110.8 . . ?
C203 C202 H20D 110.8 . . ?
C202 C203 H20E 110.8 . . ?
C202 C203 H20F 110.8 . . ?
H20E C203 H20F 108.9 . . ?
C204 C203 C202 104.6(4) . . ?
C204 C203 H20E 110.8 . . ?
C204 C203 H20F 110.8 . . ?
O200 C204 C203 108.3(5) . . ?
O200 C204 H20G 110.0 . . ?
O200 C204 H20H 110.0 . . ?
C203 C204 H20G 110.0 . . ?
C203 C204 H20H 110.0 . . ?
H20G C204 H20H 108.4 . . ?
C301 O300 C304 101.2(9) . . ?
O300 C301 H30A 110.7 . . ?
O300 C301 H30B 110.7 . . ?
O300 C301 C302 105.0(8) . . ?
H30A C301 H30B 108.8 . . ?
C302 C301 H30A 110.7 . . ?
C302 C301 H30B 110.7 . . ?
C301 C302 H30C 111.2 . . ?
C301 C302 H30D 111.2 . . ?
C301 C302 C303 103.1(8) . . ?
H30C C302 H30D 109.1 . . ?
C303 C302 H30C 111.2 . . ?
C303 C302 H30D 111.2 . . ?
C302 C303 H30E 112.3 . . ?
C302 C303 H30F 112.3 . . ?
C302 C303 C304 97.1(9) . . ?
H30E C303 H30F 109.9 . . ?
C304 C303 H30E 112.3 . . ?
C304 C303 H30F 112.3 . . ?
O300 C304 H30G 112.8 . . ?
O300 C304 H30H 112.8 . . ?
C303 C304 O300 94.6(9) . . ?
C303 C304 H30G 112.8 . . ?
C303 C304 H30H 112.8 . . ?
H30G C304 H30H 110.3 . . ?
C311 O310 C314 108.4(9) . . ?
O310 C311 H31D 110.9 . . ?
O310 C311 H31E 110.9 . . ?
O310 C311 C312 104.3(9) . . ?
H31D C311 H31E 108.9 . . ?
C312 C311 H31D 110.9 . . ?
C312 C311 H31E 110.9 . . ?
C311 C312 H31F 111.2 . . ?
C311 C312 H31G 111.2 . . ?
H31F C312 H31G 109.1 . . ?
C313 C312 C311 102.9(9) . . ?
C313 C312 H31F 111.2 . . ?
C313 C312 H31G 111.2 . . ?
C312 C313 H31H 110.4 . . ?
C312 C313 H31I 110.4 . . ?
H31H C313 H31I 108.6 . . ?
C314 C313 C312 106.5(9) . . ?
C314 C313 H31H 110.4 . . ?
C314 C313 H31I 110.4 . . ?
O310 C314 H31J 110.9 . . ?
O310 C314 H31K 110.9 . . ?
C313 C314 O310 104.2(8) . . ?
C313 C314 H31J 110.9 . . ?
C313 C314 H31K 110.9 . . ?
H31J C314 H31K 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl1 0.848(18) 2.60(4) 3.047(2) 114(3) .
O1 H1 Cl2 0.848(18) 2.53(3) 3.165(2) 133(3) .

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
Ru1 P5 C4 P2 -60.60(14) . . . . ?
Ru1 P5 C4 C3 -165.18(14) . . . . ?
Ru1 P5 C4 C40 57.3(2) . . . . ?
Ru1 C51 C52 C53 -51.6(3) . . . . ?
Ru1 C51 C56 C55 56.4(3) . . . . ?
Ru1 C52 C53 C54 -56.5(3) . . . . ?
Ru1 C53 C54 C55 -54.4(3) . . . . ?
Ru1 C54 C55 C56 -53.2(3) . . . . ?
Ru1 C55 C56 C51 -56.8(3) . . . . ?
P1 P4 C1 P2 108.63(15) . . . . ?
P1 P4 C1 C10 -109.9(2) . . . . ?
P1 P5 C4 P2 58.45(10) . . . . ?
P1 P5 C4 C3 -46.13(19) . . . . ?
P1 P5 C4 C40 176.38(17) . . . . ?
P1 C1 C10 C11 -149.2(2) . . . . ?
P1 C1 C10 C12 88.4(3) . . . . ?
P1 C1 C10 C13 -31.0(3) . . . . ?
P2 C1 C10 C11 70.3(3) . . . . ?
P2 C1 C10 C12 -52.1(3) . . . . ?
P2 C1 C10 C13 -171.5(2) . . . . ?
P2 C2 C20 C21 -22.6(4) . . . . ?
P2 C2 C20 C22 -146.5(2) . . . . ?
P2 C2 C20 C23 96.1(3) . . . . ?
P2 C4 C40 C41 -75.1(3) . . . . ?
P2 C4 C40 C42 161.3(2) . . . . ?
P2 C4 C40 C43 43.3(3) . . . . ?
P3 C2 C20 C21 161.6(3) . . . . ?
P3 C2 C20 C22 37.7(4) . . . . ?
P3 C2 C20 C23 -79.7(3) . . . . ?
P3 C3 C4 P2 49.31(18) . . . . ?
P3 C3 C4 P5 151.94(14) . . . . ?
P3 C3 C4 C40 -74.4(3) . . . . ?
P3 C3 C30 C31 -174.5(2) . . . . ?
P3 C3 C30 C32 -56.9(3) . . . . ?
P3 C3 C30 C33 59.9(3) . . . . ?
P4 P1 C1 P2 -104.25(15) . . . . ?
P4 P1 C1 C10 112.2(2) . . . . ?
P4 C1 C10 C11 -66.7(3) . . . . ?
P4 C1 C10 C12 170.9(2) . . . . ?
P4 C1 C10 C13 51.5(3) . . . . ?
P4 C3 C4 P2 -55.58(17) . . . . ?
P4 C3 C4 P5 47.0(2) . . . . ?
P4 C3 C4 C40 -179.28(19) . . . . ?
P4 C3 C30 C31 -69.8(3) . . . . ?
P4 C3 C30 C32 47.9(3) . . . . ?
P4 C3 C30 C33 164.7(2) . . . . ?
P5 P1 C1 P2 -9.87(14) . . . . ?
P5 P1 C1 P4 94.38(7) . . . . ?
P5 P1 C1 C10 -153.45(19) . . . . ?
P5 C4 C40 C41 177.3(2) . . . . ?
P5 C4 C40 C42 53.7(3) . . . . ?
P5 C4 C40 C43 -64.3(3) . . . . ?
O1 P5 C4 P2 167.11(11) . . . . ?
O1 P5 C4 C3 62.5(2) . . . . ?
O1 P5 C4 C40 -75.0(2) . . . . ?
C1 P2 C2 P3 -65.19(17) . . . . ?
C1 P2 C2 C20 118.6(2) . . . . ?
C2 P2 C1 P1 140.61(14) . . . . ?
C2 P2 C1 P4 61.78(16) . . . . ?
C2 P2 C1 C10 -78.1(2) . . . . ?
C3 P3 C2 P2 -3.28(17) . . . . ?
C3 P3 C2 C20 172.9(2) . . . . ?
C3 P4 C1 P1 -102.58(11) . . . . ?
C3 P4 C1 P2 6.05(16) . . . . ?
C3 P4 C1 C10 147.6(2) . . . . ?
C3 C4 C40 C41 42.0(3) . . . . ?
C3 C4 C40 C42 -81.6(3) . . . . ?
C3 C4 C40 C43 160.4(2) . . . . ?
C4 P2 C1 P1 44.96(15) . . . . ?
C4 P2 C1 P4 -33.87(15) . . . . ?
C4 P2 C1 C10 -173.7(2) . . . . ?
C4 P2 C2 P3 29.21(16) . . . . ?
C4 P2 C2 C20 -147.0(2) . . . . ?
C4 C3 C30 C31 57.6(4) . . . . ?
C4 C3 C30 C32 175.2(3) . . . . ?
C4 C3 C30 C33 -68.0(4) . . . . ?
C30 C3 C4 P2 177.4(2) . . . . ?
C30 C3 C4 P5 -80.0(3) . . . . ?
C30 C3 C4 C40 53.7(4) . . . . ?
C51 C52 C53 Ru1 52.9(3) . . . . ?
C51 C52 C53 C54 -3.6(5) . . . . ?
C52 C51 C56 Ru1 -53.2(3) . . . . ?
C52 C51 C56 C55 3.2(5) . . . . ?
C52 C53 C54 Ru1 57.3(3) . . . . ?
C52 C53 C54 C55 2.9(5) . . . . ?
C53 C54 C55 Ru1 54.0(3) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C54 C55 C56 Ru1 52.9(3) . . . . ?
C54 C55 C56 C51 -3.9(5) . . . . ?
C56 C51 C52 Ru1 52.1(3) . . . . ?
C56 C51 C52 C53 0.6(5) . . . . ?
O100 C101 C102 C103 -25.5(9) . . . . ?
C101 O100 C104 C103 9.6(7) . . . . ?
C101 C102 C103 C104 31.1(9) . . . . ?
C102 C103 C104 O100 -25.5(8) . . . . ?
C104 O100 C101 C102 10.0(8) . . . . ?
O200 C201 C202 C203 -18.2(7) . . . . ?
C201 O200 C204 C203 5.1(7) . . . . ?
C201 C202 C203 C204 20.7(7) . . . . ?
C202 C203 C204 O200 -16.3(7) . . . . ?
C204 O200 C201 C202 8.5(7) . . . . ?
O300 C301 C302 C303 11(2) . . . . ?
C301 O300 C304 C303 -53.5(15) . . . . ?
C301 C302 C303 C304 -44.8(18) . . . . ?
C302 C303 C304 O300 59.3(14) . . . . ?
C304 O300 C301 C302 26(2) . . . . ?
O310 C311 C312 C313 35(2) . . . . ?
C311 O310 C314 C313 0(3) . . . . ?
C311 C312 C313 C314 -36(2) . . . . ?
C312 C313 C314 O310 23(2) . . . . ?
C314 O310 C311 C312 -22(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
_chemical_properties_physical    'Moisture-sensitive, Heat-sensitive'
####################################################################### 
# 
# 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_is1207
_database_code_depnum_ccdc_archive 'CCDC 1420753'
_audit_update_record             
;
2015-08-26 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Cl O P5'
_chemical_formula_sum            'C20 H36 Cl O P5'
_chemical_formula_weight         482.79
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   14.7962(3)
_cell_length_b                   11.8141(2)
_cell_length_c                   27.4404(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4796.69(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0572 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8992.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            106523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.693
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5242
_reflns_number_total             6094
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+3.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P -0.01774(3) 0.63049(3) 0.43354(2) 0.01677(9) Uani 1 1 d . . . . .
P2 P 0.11369(3) 0.65073(3) 0.36413(2) 0.01341(9) Uani 1 1 d . . . . .
P3 P 0.09441(3) 0.90762(3) 0.34357(2) 0.01520(9) Uani 1 1 d . . . . .
P4 P -0.06907(3) 0.76991(3) 0.34827(2) 0.01601(9) Uani 1 1 d . . . . .
P5 P 0.02611(3) 0.80729(3) 0.44357(2) 0.01574(9) Uani 1 1 d . . . . .
Cl1 Cl -0.19370(3) 0.75751(4) 0.38163(2) 0.02732(10) Uani 1 1 d . . . . .
O1 O -0.08232(8) 0.79505(10) 0.29614(4) 0.0230(2) Uani 1 1 d . . . . .
C1 C 0.10162(10) 0.68751(12) 0.42932(5) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.14632(10) 0.78309(12) 0.33461(5) 0.0139(3) Uani 1 1 d . . . . .
C3 C -0.00534(10) 0.87513(12) 0.38384(5) 0.0143(3) Uani 1 1 d . . . . .
C4 C -0.01407(10) 0.63780(12) 0.36420(5) 0.0144(3) Uani 1 1 d . . . . .
C10 C 0.17486(11) 0.65555(13) 0.46674(6) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.13643(12) 0.66114(15) 0.51845(6) 0.0263(4) Uani 1 1 d . . . . .
H11A H 0.1824 0.6359 0.5417 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.0833 0.6119 0.5208 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.1189 0.7392 0.5259 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.20666(13) 0.53432(15) 0.45740(7) 0.0302(4) Uani 1 1 d . . . . .
H12A H 0.2515 0.5130 0.4821 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.2340 0.5295 0.4249 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.1549 0.4827 0.4592 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.25430(12) 0.73713(16) 0.46242(7) 0.0285(4) Uani 1 1 d . . . . .
H13A H 0.2335 0.8145 0.4687 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.2797 0.7327 0.4295 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.3008 0.7166 0.4863 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.22588(10) 0.77887(12) 0.29846(5) 0.0155(3) Uani 1 1 d . . . . .
C21 C 0.30760(11) 0.71808(14) 0.32110(6) 0.0222(3) Uani 1 1 d . . . . .
H21A H 0.3295 0.7614 0.3492 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.3559 0.7118 0.2968 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.2895 0.6422 0.3318 0.033 Uiso 1 1 calc GR . . . .
C22 C 0.25646(11) 0.89745(13) 0.28287(6) 0.0199(3) Uani 1 1 d . . . . .
H22A H 0.2060 0.9370 0.2672 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.3068 0.8910 0.2599 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.2761 0.9402 0.3116 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.19453(11) 0.71352(13) 0.25308(6) 0.0218(3) Uani 1 1 d . . . . .
H23A H 0.1809 0.6351 0.2621 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.2425 0.7145 0.2285 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.1401 0.7493 0.2398 0.033 Uiso 1 1 calc GR . . . .
C30 C -0.05174(10) 0.99513(12) 0.39466(6) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.02049(11) 1.07712(13) 0.41435(7) 0.0236(3) Uani 1 1 d . . . . .
H31A H -0.0080 1.1493 0.4230 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.0665 1.0900 0.3893 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.0489 1.0443 0.4433 0.035 Uiso 1 1 calc GR . . . .
C32 C -0.09234(12) 1.04472(15) 0.34787(6) 0.0251(4) Uani 1 1 d . . . . .
H32A H -0.1402 0.9946 0.3359 0.038 Uiso 1 1 calc GR . . . .
H32B H -0.0450 1.0516 0.3231 0.038 Uiso 1 1 calc GR . . . .
H32C H -0.1177 1.1196 0.3548 0.038 Uiso 1 1 calc GR . . . .
C33 C -0.12622(11) 0.99007(14) 0.43379(6) 0.0234(3) Uani 1 1 d . . . . .
H33A H -0.1013 0.9582 0.4639 0.035 Uiso 1 1 calc GR . . . .
H33B H -0.1759 0.9422 0.4222 0.035 Uiso 1 1 calc GR . . . .
H33C H -0.1489 1.0666 0.4401 0.035 Uiso 1 1 calc GR . . . .
C40 C -0.04588(10) 0.52726(13) 0.33710(6) 0.0178(3) Uani 1 1 d . . . . .
C41 C -0.01719(12) 0.53312(14) 0.28335(6) 0.0232(3) Uani 1 1 d . . . . .
H41A H -0.0371 0.4644 0.2665 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.0487 0.5393 0.2813 0.035 Uiso 1 1 calc GR . . . .
H41C H -0.0450 0.5994 0.2680 0.035 Uiso 1 1 calc GR . . . .
C42 C -0.14838(11) 0.51002(15) 0.34019(6) 0.0243(3) Uani 1 1 d . . . . .
H42A H -0.1642 0.4361 0.3264 0.036 Uiso 1 1 calc GR . . . .
H42B H -0.1790 0.5698 0.3218 0.036 Uiso 1 1 calc GR . . . .
H42C H -0.1675 0.5131 0.3744 0.036 Uiso 1 1 calc GR . . . .
C43 C -0.00092(12) 0.42325(13) 0.36048(6) 0.0227(3) Uani 1 1 d . . . . .
H43A H -0.0223 0.4150 0.3941 0.034 Uiso 1 1 calc GR . . . .
H43B H 0.0648 0.4332 0.3604 0.034 Uiso 1 1 calc GR . . . .
H43C H -0.0167 0.3553 0.3418 0.034 Uiso 1 1 calc GR . . . .


_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
P1 P5 2.2044(5) . ?
P1 C1 1.8938(16) . ?
P1 C4 1.9055(15) . ?
P2 C1 1.8495(15) . ?
P2 C2 1.8260(15) . ?
P2 C4 1.8965(15) . ?
P3 C2 1.6777(15) . ?
P3 C3 1.8832(15) . ?
P4 Cl1 2.0639(6) . ?
P4 O1 1.4740(12) . ?
P4 C3 1.8404(15) . ?
P4 C4 1.8138(15) . ?
P5 C1 1.8450(15) . ?
P5 C3 1.8830(15) . ?
C1 C10 1.540(2) . ?
C2 C20 1.540(2) . ?
C3 C30 1.603(2) . ?
C4 C40 1.575(2) . ?
C10 C11 1.530(2) . ?
C10 C12 1.529(2) . ?
C10 C13 1.525(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C21 1.538(2) . ?
C20 C22 1.533(2) . ?
C20 C23 1.537(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.540(2) . ?
C30 C32 1.534(2) . ?
C30 C33 1.540(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 C41 1.536(2) . ?
C40 C42 1.533(2) . ?
C40 C43 1.538(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
C1 P1 P5 52.85(5) . . ?
C1 P1 C4 84.04(6) . . ?
C4 P1 P5 94.20(5) . . ?
C1 P2 C4 85.51(7) . . ?
C2 P2 C1 104.67(7) . . ?
C2 P2 C4 109.45(7) . . ?
C2 P3 C3 105.43(7) . . ?
O1 P4 Cl1 109.02(5) . . ?
O1 P4 C3 116.53(7) . . ?
O1 P4 C4 117.84(7) . . ?
C3 P4 Cl1 105.69(5) . . ?
C4 P4 Cl1 103.46(5) . . ?
C4 P4 C3 102.91(7) . . ?
C1 P5 P1 54.90(5) . . ?
C1 P5 C3 106.95(7) . . ?
C3 P5 P1 102.82(5) . . ?
P2 C1 P1 93.77(7) . . ?
P5 C1 P1 72.24(6) . . ?
P5 C1 P2 116.34(8) . . ?
C10 C1 P1 121.88(10) . . ?
C10 C1 P2 121.30(11) . . ?
C10 C1 P5 118.22(10) . . ?
P3 C2 P2 124.40(9) . . ?
C20 C2 P2 117.39(10) . . ?
C20 C2 P3 118.21(10) . . ?
P4 C3 P3 103.19(7) . . ?
P4 C3 P5 107.50(7) . . ?
P5 C3 P3 113.82(8) . . ?
C30 C3 P3 105.31(9) . . ?
C30 C3 P4 118.44(10) . . ?
C30 C3 P5 108.72(10) . . ?
P2 C4 P1 91.90(6) . . ?
P4 C4 P1 105.48(7) . . ?
P4 C4 P2 112.19(8) . . ?
C40 C4 P1 115.18(10) . . ?
C40 C4 P2 111.36(10) . . ?
C40 C4 P4 117.75(10) . . ?
C11 C10 C1 110.26(13) . . ?
C12 C10 C1 109.54(13) . . ?
C12 C10 C11 108.07(14) . . ?
C13 C10 C1 109.62(13) . . ?
C13 C10 C11 109.35(14) . . ?
C13 C10 C12 109.98(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C20 C2 110.85(12) . . ?
C22 C20 C2 112.07(12) . . ?
C22 C20 C21 107.91(12) . . ?
C22 C20 C23 108.79(13) . . ?
C23 C20 C2 107.91(12) . . ?
C23 C20 C21 109.28(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C3 108.91(12) . . ?
C32 C30 C3 110.51(12) . . ?
C32 C30 C31 108.98(13) . . ?
C32 C30 C33 108.56(13) . . ?
C33 C30 C3 113.67(12) . . ?
C33 C30 C31 106.04(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C4 109.48(12) . . ?
C41 C40 C43 108.49(13) . . ?
C42 C40 C4 112.32(13) . . ?
C42 C40 C41 109.42(13) . . ?
C42 C40 C43 107.38(13) . . ?
C43 C40 C4 109.65(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
P1 P5 C1 P2 85.32(8) . . . . ?
P1 P5 C1 C10 -117.23(13) . . . . ?
P1 P5 C3 P3 -107.01(7) . . . . ?
P1 P5 C3 P4 6.61(7) . . . . ?
P1 P5 C3 C30 135.96(9) . . . . ?
P1 C1 C10 C11 -44.21(17) . . . . ?
P1 C1 C10 C12 74.60(16) . . . . ?
P1 C1 C10 C13 -164.64(12) . . . . ?
P1 C4 C40 C41 -165.69(11) . . . . ?
P1 C4 C40 C42 72.54(15) . . . . ?
P1 C4 C40 C43 -46.77(15) . . . . ?
P2 C1 C10 C11 -162.16(11) . . . . ?
P2 C1 C10 C12 -43.35(17) . . . . ?
P2 C1 C10 C13 77.41(15) . . . . ?
P2 C2 C20 C21 -49.85(15) . . . . ?
P2 C2 C20 C22 -170.48(11) . . . . ?
P2 C2 C20 C23 69.77(14) . . . . ?
P2 C4 C40 C41 -62.79(14) . . . . ?
P2 C4 C40 C42 175.44(11) . . . . ?
P2 C4 C40 C43 56.13(14) . . . . ?
P3 C2 C20 C21 131.18(12) . . . . ?
P3 C2 C20 C22 10.55(17) . . . . ?
P3 C2 C20 C23 -109.20(12) . . . . ?
P3 C3 C30 C31 -52.79(14) . . . . ?
P3 C3 C30 C32 66.89(14) . . . . ?
P3 C3 C30 C33 -170.77(11) . . . . ?
P4 C3 C30 C31 -167.46(11) . . . . ?
P4 C3 C30 C32 -47.77(16) . . . . ?
P4 C3 C30 C33 74.57(15) . . . . ?
P4 C4 C40 C41 68.81(15) . . . . ?
P4 C4 C40 C42 -52.96(16) . . . . ?
P4 C4 C40 C43 -172.27(11) . . . . ?
P5 P1 C1 P2 -116.48(7) . . . . ?
P5 P1 C1 C10 112.68(13) . . . . ?
P5 C1 C10 C11 41.55(16) . . . . ?
P5 C1 C10 C12 160.36(12) . . . . ?
P5 C1 C10 C13 -78.87(15) . . . . ?
P5 C3 C30 C31 69.54(13) . . . . ?
P5 C3 C30 C32 -170.78(11) . . . . ?
P5 C3 C30 C33 -48.43(15) . . . . ?
Cl1 P4 C3 P3 -166.97(5) . . . . ?
Cl1 P4 C3 P5 72.44(7) . . . . ?
Cl1 P4 C3 C30 -51.16(11) . . . . ?
Cl1 P4 C4 P1 -55.28(7) . . . . ?
Cl1 P4 C4 P2 -153.92(6) . . . . ?
Cl1 P4 C4 C40 74.86(11) . . . . ?
O1 P4 C3 P3 -45.73(9) . . . . ?
O1 P4 C3 P5 -166.31(7) . . . . ?
O1 P4 C3 C30 70.08(13) . . . . ?
O1 P4 C4 P1 -175.65(7) . . . . ?
O1 P4 C4 P2 85.72(9) . . . . ?
O1 P4 C4 C40 -45.50(13) . . . . ?
C1 P2 C2 P3 -47.91(11) . . . . ?
C1 P2 C2 C20 133.19(11) . . . . ?
C1 P2 C4 P1 -16.50(6) . . . . ?
C1 P2 C4 P4 91.07(8) . . . . ?
C1 P2 C4 C40 -134.55(11) . . . . ?
C1 P5 C3 P3 -50.18(9) . . . . ?
C1 P5 C3 P4 63.44(9) . . . . ?
C1 P5 C3 C30 -167.20(9) . . . . ?
C2 P2 C1 P1 125.59(6) . . . . ?
C2 P2 C1 P5 53.55(10) . . . . ?
C2 P2 C1 C10 -103.15(12) . . . . ?
C2 P2 C4 P1 -120.49(6) . . . . ?
C2 P2 C4 P4 -12.91(10) . . . . ?
C2 P2 C4 C40 121.47(10) . . . . ?
C2 P3 C3 P4 -58.09(8) . . . . ?
C2 P3 C3 P5 58.09(9) . . . . ?
C2 P3 C3 C30 177.07(10) . . . . ?
C3 P3 C2 P2 -5.09(12) . . . . ?
C3 P3 C2 C20 173.80(11) . . . . ?
C3 P4 C4 P1 54.61(8) . . . . ?
C3 P4 C4 P2 -44.03(9) . . . . ?
C3 P4 C4 C40 -175.25(11) . . . . ?
C3 P5 C1 P1 -93.98(6) . . . . ?
C3 P5 C1 P2 -8.66(10) . . . . ?
C3 P5 C1 C10 148.79(11) . . . . ?
C4 P1 C1 P2 -16.59(6) . . . . ?
C4 P1 C1 P5 99.88(6) . . . . ?
C4 P1 C1 C10 -147.44(12) . . . . ?
C4 P2 C1 P1 16.64(6) . . . . ?
C4 P2 C1 P5 -55.40(9) . . . . ?
C4 P2 C1 C10 147.89(12) . . . . ?
C4 P2 C2 P3 42.46(12) . . . . ?
C4 P2 C2 C20 -136.43(11) . . . . ?
C4 P4 C3 P3 84.82(8) . . . . ?
C4 P4 C3 P5 -35.77(9) . . . . ?
C4 P4 C3 C30 -159.38(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT230_is1207              
;
PROBLEM: Hirshfeld Test Diff for    Cl1    --  P4      ..        9.3 su    
RESPONSE: Cl1 is a terminal chlorine atom that might suffer a little more from
thermal motion. There are no indications for a disorder of this atom.
;
# end Validation Reply Form






#===END OF ALL DATA



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    
'Moisture-sensitive, Heat-sensitive, Photo-sensitive'
