#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103955
loop_
_publ_author_name
'McGuinness, David S.'
'Wasserscheid, Peter'
'Keim, Wilhelm'
'Hu, Chunhua'
'Englert, Ulli'
'Dixon, John T.'
'Grove, Cronje'
_publ_section_title
;
 Novel Cr-PNP complexes as catalysts for the trimerisation of ethylene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              334
_journal_page_last               335
_journal_paper_doi               10.1039/b210878j
_journal_year                    2003
_chemical_formula_sum            'C30 H35 Cl3 Cr N O P2 S'
_chemical_formula_weight         677.95
_chemical_name_common            'Compound 1'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             15-02-02
_audit_creation_method           SHELXTL
_audit_update_record
; 
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.923(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.667(7)
_cell_length_b                   14.751(4)
_cell_length_c                   16.512(4)
_cell_measurement_reflns_used    28626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.10
_cell_volume                     6617(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28626
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.817901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808.0
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+6.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4607
_reflns_number_total             6532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210878j.txt
_cod_data_source_block           dm1d
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.29628(2) 0.34364(3) 0.85131(3) 0.03519(17) Uani 1 1 d . . .
Cl1 Cl 0.30768(4) 0.49429(6) 0.82619(6) 0.0536(3) Uani 1 1 d . . .
Cl2 Cl 0.33413(4) 0.29318(6) 0.74659(5) 0.0486(2) Uani 1 1 d . . .
Cl3 Cl 0.25322(4) 0.37490(6) 0.95773(5) 0.0464(2) Uani 1 1 d . . .
P1 P 0.37402(4) 0.32213(6) 0.95066(6) 0.0402(2) Uani 1 1 d . . .
P2 P 0.21437(4) 0.31915(6) 0.76449(6) 0.0398(2) Uani 1 1 d . . .
N N 0.28729(10) 0.20457(17) 0.88200(17) 0.0368(6) Uani 1 1 d . . .
H1 H 0.2731 0.2066 0.9300 0.048 Uiso 1 1 calc R . .
C1 C 0.36724(14) 0.2022(2) 0.9778(2) 0.0445(9) Uani 1 1 d . . .
H1A H 0.3996 0.1730 0.9889 0.058 Uiso 1 1 calc R . .
H1B H 0.3532 0.1984 1.0279 0.058 Uiso 1 1 calc R . .
C2 C 0.33385(14) 0.1532(2) 0.9076(2) 0.0444(9) Uani 1 1 d . . .
H2A H 0.3506 0.1472 0.8606 0.058 Uiso 1 1 calc R . .
H2B H 0.3265 0.0923 0.9255 0.058 Uiso 1 1 calc R . .
C3 C 0.20295(14) 0.2058(2) 0.8021(2) 0.0463(9) Uani 1 1 d . . .
H3A H 0.1888 0.2107 0.8520 0.060 Uiso 1 1 calc R . .
H3B H 0.1795 0.1734 0.7601 0.060 Uiso 1 1 calc R . .
C4 C 0.25114(14) 0.1543(2) 0.8209(2) 0.0447(9) Uani 1 1 d . . .
H4A H 0.2456 0.0942 0.8426 0.058 Uiso 1 1 calc R . .
H4B H 0.2641 0.1462 0.7701 0.058 Uiso 1 1 calc R . .
C5 C 0.38613(14) 0.3817(3) 1.0495(2) 0.0480(9) Uani 1 1 d . . .
C6 C 0.42043(16) 0.3467(3) 1.1151(2) 0.0583(11) Uani 1 1 d . . .
H6 H 0.4392 0.2919 1.1078 0.076 Uiso 1 1 calc R . .
C7 C 0.42759(19) 0.3913(4) 1.1918(3) 0.0773(15) Uani 1 1 d . . .
H7 H 0.4514 0.3674 1.2385 0.100 Uiso 1 1 calc R . .
C8 C 0.4012(2) 0.4683(4) 1.2014(3) 0.0822(17) Uani 1 1 d . . .
H8 H 0.4059 0.4985 1.2551 0.107 Uiso 1 1 calc R . .
C9 C 0.36815(19) 0.5031(4) 1.1357(3) 0.0757(14) Uani 1 1 d . . .
H9 H 0.3499 0.5585 1.1426 0.098 Uiso 1 1 calc R . .
C10 C 0.36077(16) 0.4603(3) 1.0605(3) 0.0589(11) Uani 1 1 d . . .
H10 H 0.3373 0.4856 1.0141 0.077 Uiso 1 1 calc R . .
C11 C 0.43217(15) 0.3316(3) 0.9144(2) 0.0503(9) Uani 1 1 d . . .
C12 C 0.45599(18) 0.4151(3) 0.9193(3) 0.0680(13) Uani 1 1 d . . .
H12 H 0.4420 0.4674 0.9433 0.088 Uiso 1 1 calc R . .
C13 C 0.4998(2) 0.4242(4) 0.8899(3) 0.0868(17) Uani 1 1 d . . .
H13 H 0.5163 0.4833 0.8924 0.113 Uiso 1 1 calc R . .
C14 C 0.5198(2) 0.3516(5) 0.8579(3) 0.0923(18) Uani 1 1 d . . .
H14 H 0.5512 0.3581 0.8393 0.120 Uiso 1 1 calc R . .
C15 C 0.4966(2) 0.2696(5) 0.8513(3) 0.0881(17) Uani 1 1 d . . .
H15 H 0.5112 0.2179 0.8273 0.115 Uiso 1 1 calc R . .
C16 C 0.45191(17) 0.2590(3) 0.8789(3) 0.0671(12) Uani 1 1 d . . .
H16 H 0.4348 0.2005 0.8729 0.087 Uiso 1 1 calc R . .
C17 C 0.16327(14) 0.3899(3) 0.7809(2) 0.0453(9) Uani 1 1 d . . .
C18 C 0.16916(17) 0.4832(3) 0.7864(3) 0.0632(11) Uani 1 1 d . . .
H18 H 0.2008 0.5100 0.7812 0.082 Uiso 1 1 calc R . .
C19 C 0.1312(2) 0.5389(4) 0.7992(3) 0.0829(15) Uani 1 1 d . . .
H19 H 0.1357 0.6049 0.8015 0.108 Uiso 1 1 calc R . .
C20 C 0.0876(2) 0.5017(4) 0.8087(4) 0.0930(18) Uani 1 1 d . . .
H20 H 0.0610 0.5412 0.8193 0.121 Uiso 1 1 calc R . .
C21 C 0.0803(2) 0.4099(5) 0.8036(4) 0.0943(18) Uani 1 1 d . . .
H21 H 0.0485 0.3842 0.8100 0.123 Uiso 1 1 calc R . .
C22 C 0.11819(17) 0.3530(3) 0.7893(3) 0.0687(13) Uani 1 1 d . . .
H22 H 0.1130 0.2873 0.7851 0.089 Uiso 1 1 calc R . .
C23 C 0.20750(14) 0.3121(2) 0.6521(2) 0.0433(8) Uani 1 1 d . . .
C24 C 0.22202(18) 0.3869(3) 0.6116(3) 0.0644(12) Uani 1 1 d . . .
H24 H 0.2367 0.4395 0.6433 0.084 Uiso 1 1 calc R . .
C25 C 0.2157(2) 0.3872(3) 0.5256(3) 0.0780(15) Uani 1 1 d . . .
H25 H 0.2256 0.4406 0.4973 0.101 Uiso 1 1 calc R . .
C26 C 0.1961(2) 0.3140(4) 0.4808(3) 0.0786(15) Uani 1 1 d . . .
H26 H 0.1917 0.3147 0.4205 0.102 Uiso 1 1 calc R . .
C27 C 0.1825(2) 0.2393(4) 0.5208(3) 0.0779(14) Uani 1 1 d . . .
H27 H 0.1685 0.1865 0.4887 0.101 Uiso 1 1 calc R . .
C28 C 0.18833(17) 0.2376(3) 0.6066(3) 0.0608(11) Uani 1 1 d . . .
H28 H 0.1788 0.1835 0.6344 0.079 Uiso 1 1 calc R . .
O O 0.48556(18) 0.1106(5) 1.0503(4) 0.167(2) Uani 1 1 d D . .
C29 C 0.5524(3) 0.2297(7) 1.0728(6) 0.198(5) Uani 1 1 d D . .
H29A H 0.5306 0.2760 1.0501 0.257 Uiso 0.90 1 d PR A -1
H29B H 0.5858 0.2382 1.0651 0.257 Uiso 0.90 1 d PR A -1
H29C H 0.5519 0.2196 1.1319 0.257 Uiso 0.90 1 d PR A -1
H29D H 0.5302 0.2603 1.0288 0.257 Uiso 0.10 1 d PR A -2
H29E H 0.5843 0.2193 1.0573 0.257 Uiso 0.10 1 d PR A -2
H29F H 0.5562 0.2632 1.1240 0.257 Uiso 0.10 1 d PR A -2
C30 C 0.5772(3) 0.0519(6) 1.0690(5) 0.167(4) Uani 1 1 d D . .
H30A H 0.5753 0.0504 1.1275 0.217 Uiso 0.90 1 d PR B -1
H30B H 0.6087 0.0766 1.0618 0.217 Uiso 0.90 1 d PR B -1
H30C H 0.5715 -0.0072 1.0444 0.217 Uiso 0.90 1 d PR B -1
H30D H 0.5614 -0.0009 1.0408 0.217 Uiso 0.10 1 d PR B -2
H30E H 0.5960 0.0357 1.1231 0.217 Uiso 0.10 1 d PR B -2
H30F H 0.5971 0.0836 1.0365 0.217 Uiso 0.10 1 d PR B -2
S1A S 0.53101(7) 0.12520(18) 1.01880(13) 0.1217(7) Uani 0.90 1 d PD C -1
S1B S 0.5315(5) 0.1226(10) 1.0993(11) 0.1217(7) Uani 0.10 1 d PD C -2
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'
N N 0.0061 0.0033 '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'
Cr Cr 0.3209 0.6236 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N Cr Cl1 176.74(8) . . ?
N Cr Cl2 87.59(8) . . ?
Cl1 Cr Cl2 94.56(4) . . ?
N Cr Cl3 85.00(8) . . ?
Cl1 Cr Cl3 92.96(4) . . ?
Cl2 Cr Cl3 172.15(4) . . ?
N Cr P1 81.08(8) . . ?
Cl1 Cr P1 96.45(4) . . ?
Cl2 Cr P1 89.68(4) . . ?
Cl3 Cr P1 91.70(4) . . ?
N Cr P2 82.07(8) . . ?
Cl1 Cr P2 100.34(4) . . ?
Cl2 Cr P2 90.85(4) . . ?
Cl3 Cr P2 85.59(4) . . ?
P1 Cr P2 163.10(4) . . ?
C11 P1 C5 103.42(18) . . ?
C11 P1 C1 106.83(18) . . ?
C5 P1 C1 104.73(17) . . ?
C11 P1 Cr 118.95(13) . . ?
C5 P1 Cr 121.44(14) . . ?
C1 P1 Cr 99.73(12) . . ?
C17 P2 C3 106.56(18) . . ?
C17 P2 C23 104.40(17) . . ?
C3 P2 C23 107.48(17) . . ?
C17 P2 Cr 118.93(13) . . ?
C3 P2 Cr 97.76(12) . . ?
C23 P2 Cr 120.28(13) . . ?
C4 N C2 112.1(3) . . ?
C4 N Cr 114.4(2) . . ?
C2 N Cr 115.0(2) . . ?
C4 N H1 104.6 . . ?
C2 N H1 104.6 . . ?
Cr N H1 104.6 . . ?
C2 C1 P1 110.2(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N C2 C1 110.1(3) . . ?
N C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 P2 109.0(3) . . ?
C4 C3 H3A 109.9 . . ?
P2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
P2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N C4 C3 110.1(3) . . ?
N C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 119.6(4) . . ?
C10 C5 P1 120.5(3) . . ?
C6 C5 P1 119.9(3) . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C16 C11 C12 119.3(4) . . ?
C16 C11 P1 121.6(3) . . ?
C12 C11 P1 119.1(3) . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C22 118.6(4) . . ?
C18 C17 P2 119.7(3) . . ?
C22 C17 P2 121.8(3) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 119.8(5) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 119.1(4) . . ?
C28 C23 P2 123.5(3) . . ?
C24 C23 P2 117.4(3) . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
S1B O S1A 55.4(7) . . ?
S1B C29 S1A 43.4(6) . . ?
S1B C29 H29A 122.3 . . ?
S1A C29 H29A 107.1 . . ?
S1B C29 H29B 121.1 . . ?
S1A C29 H29B 106.0 . . ?
H29A C29 H29B 114.2 . . ?
S1B C29 H29C 63.6 . . ?
S1A C29 H29C 107.0 . . ?
H29A C29 H29C 112.1 . . ?
H29B C29 H29C 110.0 . . ?
S1B C29 H29D 114.4 . . ?
S1A C29 H29D 85.8 . . ?
H29A C29 H29D 25.3 . . ?
H29B C29 H29D 109.0 . . ?
H29C C29 H29D 133.2 . . ?
S1B C29 H29E 106.2 . . ?
S1A C29 H29E 88.0 . . ?
H29A C29 H29E 123.5 . . ?
H29B C29 H29E 18.1 . . ?
H29C C29 H29E 114.6 . . ?
H29D C29 H29E 110.6 . . ?
S1B C29 H29F 103.2 . . ?
S1A C29 H29F 146.3 . . ?
H29A C29 H29F 86.2 . . ?
H29B C29 H29F 95.7 . . ?
H29C C29 H29F 40.1 . . ?
H29D C29 H29F 111.5 . . ?
H29E C29 H29F 110.7 . . ?
S1A C30 S1B 44.1(6) . . ?
S1A C30 H30A 108.0 . . ?
S1B C30 H30A 63.9 . . ?
S1A C30 H30B 107.5 . . ?
S1B C30 H30B 120.9 . . ?
H30A C30 H30B 110.2 . . ?
S1A C30 H30C 108.2 . . ?
S1B C30 H30C 125.5 . . ?
H30A C30 H30C 111.2 . . ?
H30B C30 H30C 111.6 . . ?
S1A C30 H30D 92.7 . . ?
S1B C30 H30D 109.1 . . ?
H30A C30 H30D 110.7 . . ?
H30B C30 H30D 125.2 . . ?
H30C C30 H30D 17.2 . . ?
S1A C30 H30E 142.9 . . ?
S1B C30 H30E 99.8 . . ?
H30A C30 H30E 37.7 . . ?
H30B C30 H30E 82.3 . . ?
H30C C30 H30E 100.4 . . ?
H30D C30 H30E 111.0 . . ?
S1A C30 H30F 83.1 . . ?
S1B C30 H30F 112.6 . . ?
H30A C30 H30F 135.0 . . ?
H30B C30 H30F 29.2 . . ?
H30C C30 H30F 105.8 . . ?
H30D C30 H30F 112.2 . . ?
H30E C30 H30F 111.5 . . ?
O S1A C30 109.8(4) . . ?
O S1A C29 99.9(5) . . ?
C30 S1A C29 98.7(4) . . ?
O S1B C29 106.1(10) . . ?
O S1B C30 112.5(10) . . ?
C29 S1B C30 99.9(8) . . ?
O S1B H29C 122.7 . . ?
C29 S1B H29C 33.8 . . ?
C30 S1B H29C 113.3 . . ?
O S1B H30A 129.9 . . ?
C29 S1B H30A 113.6 . . ?
C30 S1B H30A 33.0 . . ?
H29C S1B H30A 107.3 . . ?
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
Cr N 2.139(3) . ?
Cr Cl1 2.2934(11) . ?
Cr Cl2 2.3081(11) . ?
Cr Cl3 2.3480(11) . ?
Cr P1 2.4660(12) . ?
Cr P2 2.4678(12) . ?
P1 C11 1.825(4) . ?
P1 C5 1.827(4) . ?
P1 C1 1.843(4) . ?
P2 C17 1.818(4) . ?
P2 C3 1.831(4) . ?
P2 C23 1.832(4) . ?
N C4 1.478(4) . ?
N C2 1.485(4) . ?
N H1 0.9500 . ?
C1 C2 1.521(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.515(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C10 1.385(6) . ?
C5 C6 1.397(6) . ?
C6 C7 1.408(6) . ?
C6 H6 0.9800 . ?
C7 C8 1.376(8) . ?
C7 H7 0.9800 . ?
C8 C9 1.379(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.373(6) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?
C11 C16 1.382(6) . ?
C11 C12 1.392(6) . ?
C12 C13 1.395(7) . ?
C12 H12 0.9800 . ?
C13 C14 1.358(8) . ?
C13 H13 0.9800 . ?
C14 C15 1.363(8) . ?
C14 H14 0.9800 . ?
C15 C16 1.405(7) . ?
C15 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 C18 1.386(6) . ?
C17 C22 1.392(6) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9800 . ?
C19 C20 1.363(8) . ?
C19 H19 0.9800 . ?
C20 C21 1.369(8) . ?
C20 H20 0.9800 . ?
C21 C22 1.398(7) . ?
C21 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 C28 1.381(5) . ?
C23 C24 1.388(5) . ?
C24 C25 1.397(6) . ?
C24 H24 0.9800 . ?
C25 C26 1.362(7) . ?
C25 H25 0.9800 . ?
C26 C27 1.373(7) . ?
C26 H26 0.9800 . ?
C27 C28 1.394(6) . ?
C27 H27 0.9800 . ?
C28 H28 0.9800 . ?
O S1B 1.384(14) . ?
O S1A 1.465(5) . ?
C29 S1B 1.765(14) . ?
C29 S1A 1.822(8) . ?
C29 H29A 0.9408 . ?
C29 H29B 0.9656 . ?
C29 H29C 0.9886 . ?
C29 H29D 0.9689 . ?
C29 H29E 0.9781 . ?
C29 H29F 0.9676 . ?
C30 S1A 1.757(7) . ?
C30 S1B 1.781(14) . ?
C30 H30A 0.9779 . ?
C30 H30B 0.9733 . ?
C30 H30C 0.9619 . ?
C30 H30D 0.9672 . ?
C30 H30E 0.9752 . ?
C30 H30F 0.9607 . ?
S1B H29C 1.5940 . ?
S1B H30A 1.6123 . ?
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
N H1 Cl3 0.95 2.43 3.280(3) 148.3 7_557
