#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:00 +0100 (vie 25 de mar de 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009945.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_7009945
loop_
_publ_author_name
'Davies, John E.'
'Mays, Martin J.'
'Raithby, Paul R.'
'Sarveswaran, Koshala'
'Solan, Gregory A.'
_publ_section_title
;
 Synthesis of three-membered metallaphosphaheterocycles and their ring
 opening with Ph2PH on mixed-metal molybdenum--cobalt
 centres †
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3331
_journal_paper_doi               10.1039/b004594m
_journal_year                    2000
_chemical_formula_sum            'C47 H43 Cl2 Co Mo O7 P2'
_chemical_formula_weight         1007.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.676(7)
_cell_length_b                   18.323(4)
_cell_length_c                   12.021(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_volume                     4441(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega/2theta scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       999
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -999
_diffrn_reflns_limit_l_max       999
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10808
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.1%
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'v dark'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7822
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         0.111
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0415P)²+4.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1449
_refine_ls_wR_factor_obs         0.1085
_reflns_number_observed          4528
_reflns_number_total             7844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004594m.txt
_cod_data_source_block           mm9803
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+4.5819P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+4.5819P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4441.1(28)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.18178(3) -0.04615(3) 0.53742(5) 0.0191(2) Uani 1 d . .
Co1 Co 0.17304(4) -0.00313(5) 0.74443(7) 0.0168(2) Uani 1 d . .
P1 P 0.18457(8) -0.11883(10) 0.70778(14) 0.0201(4) Uani 1 d . .
P2 P 0.21466(8) 0.03949(10) 0.91697(13) 0.0191(4) Uani 1 d . .
O1 O 0.0293(2) -0.0819(3) 0.5022(4) 0.0406(13) Uani 1 d . .
C1 C 0.0851(4) -0.0669(4) 0.5186(5) 0.027(2) Uani 1 d . .
O2 O 0.0324(3) 0.0209(3) 0.7368(4) 0.0422(14) Uani 1 d . .
C2 C 0.0881(3) 0.0102(4) 0.7400(5) 0.024(2) Uani 1 d . .
C3 C 0.4070(3) -0.0726(4) 0.7557(7) 0.041(2) Uani 1 d . .
H3A H 0.4148(3) -0.1229(9) 0.7829(38) 0.061 Uiso 1 calc R .
H3B H 0.4275(5) -0.0388(18) 0.8165(29) 0.061 Uiso 1 calc R .
H3C H 0.4265(5) -0.0652(26) 0.6893(13) 0.061 Uiso 1 calc R .
O3 O 0.3367(2) -0.0590(2) 0.7239(4) 0.0325(12) Uani 1 d . .
C4 C 0.3169(3) 0.0106(4) 0.7059(5) 0.0206(15) Uani 1 d . .
O4 O 0.3571(2) 0.0600(3) 0.7143(4) 0.0377(13) Uani 1 d . .
C5 C 0.2447(3) 0.0188(3) 0.6709(5) 0.0170(14) Uani 1 d . .
O5 O 0.1409(2) 0.1768(2) 0.5773(4) 0.0258(11) Uani 1 d . .
C6 C 0.2126(3) 0.0878(3) 0.6816(5) 0.0152(14) Uani 1 d . .
O6 O 0.1484(2) 0.0678(2) 0.4968(3) 0.0217(10) Uani 1 d . .
C7 C 0.1653(3) 0.1101(3) 0.5803(5) 0.0207(15) Uani 1 d . .
C8 C 0.0947(4) 0.1988(4) 0.4716(6) 0.039(2) Uani 1 d . .
H8A H 0.0792(18) 0.2487(10) 0.4799(15) 0.058 Uiso 1 calc R .
H8B H 0.0566(12) 0.1655(16) 0.4564(22) 0.058 Uiso 1 calc R .
H8C H 0.1172(8) 0.1969(25) 0.4081(9) 0.058 Uiso 1 calc R .
C9 C 0.2406(3) 0.1436(3) 0.7722(5) 0.0187(14) Uani 1 d . .
C10 C 0.2440(3) 0.1274(3) 0.8818(5) 0.0184(14) Uani 1 d . .
H10 H 0.2616(3) 0.1616(3) 0.9401(5) 0.022 Uiso 1 calc R .
C11 C 0.2699(3) 0.2134(3) 0.7420(5) 0.0179(14) Uani 1 d . .
C12 C 0.3005(3) 0.2159(4) 0.6484(5) 0.023(2) Uani 1 d . .
H12 H 0.2966(3) 0.1758(4) 0.5973(5) 0.028 Uiso 1 calc R .
C13 C 0.3362(3) 0.2770(4) 0.6314(6) 0.035(2) Uani 1 d . .
H13 H 0.3586(3) 0.2774(4) 0.5705(6) 0.042 Uiso 1 calc R .
C14 C 0.3400(4) 0.3373(4) 0.7003(7) 0.039(2) Uani 1 d . .
H14 H 0.3648(4) 0.3788(4) 0.6870(7) 0.047 Uiso 1 calc R .
C15 C 0.3079(4) 0.3374(4) 0.7881(7) 0.039(2) Uani 1 d . .
H15 H 0.3094(4) 0.3793(4) 0.8351(7) 0.047 Uiso 1 calc R .
C16 C 0.2728(3) 0.2753(4) 0.8085(6) 0.029(2) Uani 1 d . .
H16 H 0.2505(3) 0.2757(4) 0.8696(6) 0.035 Uiso 1 calc R .
C17 C 0.2691(4) -0.0465(4) 0.4427(6) 0.034(2) Uani 1 d . .
H17 H 0.3074(4) -0.0169(4) 0.4668(6) 0.041 Uiso 1 calc R .
C18 C 0.2600(4) -0.1173(4) 0.4828(6) 0.040(2) Uani 1 d . .
H18 H 0.2907(4) -0.1439(4) 0.5386(6) 0.048 Uiso 1 calc R .
C19 C 0.1961(5) -0.1414(4) 0.4239(6) 0.045(2) Uani 1 d . .
H19 H 0.1762(5) -0.1871(4) 0.4334(6) 0.054 Uiso 1 calc R .
C20 C 0.1681(4) -0.0852(5) 0.3491(6) 0.040(2) Uani 1 d . .
H20 H 0.1258(4) -0.0867(5) 0.2982(6) 0.048 Uiso 1 calc R .
C21 C 0.2122(4) -0.0272(4) 0.3618(6) 0.031(2) Uani 1 d . .
H21 H 0.2050(4) 0.0179(4) 0.3221(6) 0.037 Uiso 1 calc R .
C22 C 0.2552(3) -0.1750(4) 0.7828(6) 0.023(2) Uani 1 d . .
C23 C 0.2827(3) -0.1629(4) 0.8965(6) 0.029(2) Uani 1 d . .
H23 H 0.2644(3) -0.1263(4) 0.9364(6) 0.035 Uiso 1 calc R .
C24 C 0.3363(4) -0.2031(4) 0.9534(7) 0.039(2) Uani 1 d . .
H24 H 0.3547(4) -0.1939(4) 1.0318(7) 0.046 Uiso 1 calc R .
C25 C 0.3633(4) -0.2567(4) 0.8967(7) 0.036(2) Uani 1 d . .
H25 H 0.4009(4) -0.2836(4) 0.9350(7) 0.044 Uiso 1 calc R .
C26 C 0.3350(4) -0.2706(4) 0.7844(7) 0.038(2) Uani 1 d . .
H26 H 0.3526(4) -0.3083(4) 0.7453(7) 0.045 Uiso 1 calc R .
C27 C 0.2813(4) -0.2305(4) 0.7275(6) 0.035(2) Uani 1 d . .
H27 H 0.2620(4) -0.2410(4) 0.6498(6) 0.042 Uiso 1 calc R .
C28 C 0.1179(3) -0.1859(3) 0.7120(5) 0.0205(15) Uani 1 d . .
C29 C 0.0836(4) -0.1834(4) 0.7985(6) 0.032(2) Uani 1 d . .
H29 H 0.0923(4) -0.1453(4) 0.8533(6) 0.038 Uiso 1 calc R .
C30 C 0.0361(4) -0.2366(4) 0.8061(7) 0.037(2) Uani 1 d . .
H30 H 0.0132(4) -0.2347(4) 0.8664(7) 0.045 Uiso 1 calc R .
C31 C 0.0225(4) -0.2918(4) 0.7264(7) 0.041(2) Uani 1 d . .
H31 H -0.0099(4) -0.3278(4) 0.7312(7) 0.050 Uiso 1 calc R .
C32 C 0.0562(4) -0.2943(4) 0.6394(7) 0.044(2) Uani 1 d . .
H32 H 0.0473(4) -0.3323(4) 0.5845(7) 0.053 Uiso 1 calc R .
C33 C 0.1031(4) -0.2416(4) 0.6317(6) 0.034(2) Uani 1 d . .
H33 H 0.1255(4) -0.2436(4) 0.5708(6) 0.041 Uiso 1 calc R .
C34 C 0.1582(3) 0.0587(3) 1.0124(5) 0.0209(15) Uani 1 d . .
C35 C 0.1631(3) 0.1226(4) 1.0767(6) 0.028(2) Uani 1 d . .
H35 H 0.1948(3) 0.1587(4) 1.0693(6) 0.034 Uiso 1 calc R .
C36 C 0.1217(4) 0.1336(4) 1.1514(6) 0.034(2) Uani 1 d . .
H36 H 0.1244(4) 0.1776(4) 1.1939(6) 0.041 Uiso 1 calc R .
C37 C 0.0762(4) 0.0800(4) 1.1643(6) 0.033(2) Uani 1 d . .
H37 H 0.0480(4) 0.0873(4) 1.2159(6) 0.040 Uiso 1 calc R .
C38 C 0.0721(3) 0.0170(4) 1.1027(6) 0.031(2) Uani 1 d . .
H38 H 0.0413(3) -0.0197(4) 1.1120(6) 0.038 Uiso 1 calc R .
C39 C 0.1125(3) 0.0064(4) 1.0267(6) 0.032(2) Uani 1 d . .
H39 H 0.1089(3) -0.0375(4) 0.9837(6) 0.038 Uiso 1 calc R .
C40 C 0.2892(3) 0.0087(3) 1.0208(5) 0.0210(15) Uani 1 d . .
C41 C 0.2856(3) -0.0238(3) 1.1244(5) 0.025(2) Uani 1 d . .
H41 H 0.2435(3) -0.0314(3) 1.1421(5) 0.031 Uiso 1 calc R .
C42 C 0.3426(4) -0.0452(4) 1.2018(6) 0.039(2) Uani 1 d . .
H42 H 0.3392(4) -0.0660(4) 1.2727(6) 0.047 Uiso 1 calc R .
C43 C 0.4041(4) -0.0365(4) 1.1769(6) 0.037(2) Uani 1 d . .
H43 H 0.4432(4) -0.0518(4) 1.2293(6) 0.045 Uiso 1 calc R .
C44 C 0.4079(4) -0.0048(4) 1.0734(6) 0.035(2) Uani 1 d . .
H44 H 0.4500(4) 0.0018(4) 1.0553(6) 0.042 Uiso 1 calc R .
C45 C 0.3514(3) 0.0172(3) 0.9966(4) 0.028(2) Uani 1 d . .
H45 H 0.3550(3) 0.0386(3) 0.9263(4) 0.033 Uiso 1 calc R .
C46 C 0.4485(3) 0.1922(3) 0.8480(4) 0.054(2) Uani 1 d RD .
H46A H 0.4109(3) 0.2262(3) 0.8441(4) 0.065 Uiso 1 calc R .
H46B H 0.4317(3) 0.1490(3) 0.8008(4) 0.065 Uiso 1 calc R .
Cl1 Cl 0.47670(11) 0.16455(15) 0.9876(2) 0.0631(7) Uani 1 d D .
Cl2 Cl 0.50883(12) 0.2348(2) 0.7906(2) 0.0757(8) Uani 1 d D .
C47 C 0.5358(9) -0.3884(9) 0.9950(14) 0.138(4) Uiso 1 d D .
O7 O 0.5687(8) -0.4385(9) 0.9624(14) 0.138(4) Uiso 0.645(11) d PD 1
O7' O 0.4638(14) -0.4174(16) 0.9768(24) 0.138(4) Uiso 0.355(11) d PD 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C5 127.3(2) . . ?
C1 Mo1 O6 84.2(2) . . ?
C5 Mo1 O6 75.8(2) . . ?
C1 Mo1 C19 92.6(3) . . ?
C5 Mo1 C19 136.4(3) . . ?
O6 Mo1 C19 131.7(2) . . ?
C1 Mo1 C18 127.8(3) . . ?
C5 Mo1 C18 100.3(3) . . ?
O6 Mo1 C18 132.8(2) . . ?
C19 Mo1 C18 36.4(3) . . ?
C1 Mo1 C20 85.9(3) . . ?
C5 Mo1 C20 143.8(2) . . ?
O6 Mo1 C20 96.3(2) . . ?
C19 Mo1 C20 35.5(3) . . ?
C18 Mo1 C20 59.1(3) . . ?
C1 Mo1 C17 143.7(3) . . ?
C5 Mo1 C17 87.8(2) . . ?
O6 Mo1 C17 97.5(2) . . ?
C19 Mo1 C17 59.3(3) . . ?
C18 Mo1 C17 35.5(3) . . ?
C20 Mo1 C17 57.8(3) . . ?
C1 Mo1 C21 112.7(3) . . ?
C5 Mo1 C21 110.2(2) . . ?
O6 Mo1 C21 78.3(2) . . ?
C19 Mo1 C21 58.7(3) . . ?
C18 Mo1 C21 58.7(3) . . ?
C20 Mo1 C21 34.4(2) . . ?
C17 Mo1 C21 34.6(2) . . ?
C1 Mo1 P1 80.1(2) . . ?
C5 Mo1 P1 77.3(2) . . ?
O6 Mo1 P1 130.43(12) . . ?
C19 Mo1 P1 95.9(2) . . ?
C18 Mo1 P1 92.5(2) . . ?
C20 Mo1 P1 128.6(2) . . ?
C17 Mo1 P1 122.1(2) . . ?
C21 Mo1 P1 150.8(2) . . ?
C1 Mo1 Co1 83.6(2) . . ?
C5 Mo1 Co1 45.7(2) . . ?
O6 Mo1 Co1 81.06(11) . . ?
C19 Mo1 Co1 146.6(2) . . ?
C18 Mo1 Co1 129.7(2) . . ?
C20 Mo1 Co1 169.4(2) . . ?
C17 Mo1 Co1 132.6(2) . . ?
C21 Mo1 Co1 152.0(2) . . ?
P1 Mo1 Co1 50.75(5) . . ?
C2 Co1 C5 145.0(3) . . ?
C2 Co1 C6 110.5(3) . . ?
C5 Co1 C6 42.2(2) . . ?
C2 Co1 P1 106.3(2) . . ?
C5 Co1 P1 88.9(2) . . ?
C6 Co1 P1 129.5(2) . . ?
C2 Co1 P2 99.1(2) . . ?
C5 Co1 P2 100.2(2) . . ?
C6 Co1 P2 87.4(2) . . ?
P1 Co1 P2 119.67(7) . . ?
C2 Co1 Mo1 106.7(2) . . ?
C5 Co1 Mo1 54.1(2) . . ?
C6 Co1 Mo1 77.4(2) . . ?
P1 Co1 Mo1 59.38(5) . . ?
P2 Co1 Mo1 153.33(6) . . ?
C22 P1 C28 97.5(3) . . ?
C22 P1 Co1 123.4(2) . . ?
C28 P1 Co1 121.4(2) . . ?
C22 P1 Mo1 125.7(2) . . ?
C28 P1 Mo1 120.4(2) . . ?
Co1 P1 Mo1 69.88(6) . . ?
C10 P2 C34 105.5(3) . . ?
C10 P2 C40 99.1(3) . . ?
C34 P2 C40 100.7(3) . . ?
C10 P2 Co1 100.2(2) . . ?
C34 P2 Co1 119.0(2) . . ?
C40 P2 Co1 128.5(2) . . ?
O1 C1 Mo1 175.7(6) . . ?
O2 C2 Co1 178.2(6) . . ?
C4 O3 C3 117.4(5) . . ?
O4 C4 O3 120.9(6) . . ?
O4 C4 C5 125.5(6) . . ?
O3 C4 C5 113.5(6) . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 Co1 74.3(3) . . ?
C4 C5 Co1 133.2(4) . . ?
C6 C5 Mo1 109.4(4) . . ?
C4 C5 Mo1 124.0(4) . . ?
Co1 C5 Mo1 80.2(2) . . ?
C7 O5 C8 116.8(5) . . ?
C7 C6 C5 114.3(5) . . ?
C7 C6 C9 119.8(5) . . ?
C5 C6 C9 123.1(5) . . ?
C7 C6 Co1 106.6(4) . . ?
C5 C6 Co1 63.5(3) . . ?
C9 C6 Co1 113.6(4) . . ?
C7 O6 Mo1 112.8(4) . . ?
O6 C7 O5 120.8(6) . . ?
O6 C7 C6 121.2(6) . . ?
O5 C7 C6 118.0(6) . . ?
C10 C9 C11 119.5(6) . . ?
C10 C9 C6 119.2(6) . . ?
C11 C9 C6 121.0(5) . . ?
C9 C10 P2 118.8(5) . . ?
C16 C11 C12 117.8(6) . . ?
C16 C11 C9 122.1(6) . . ?
C12 C11 C9 119.9(6) . . ?
C13 C12 C11 119.6(7) . . ?
C14 C13 C12 121.6(7) . . ?
C15 C14 C13 119.7(7) . . ?
C14 C15 C16 119.6(7) . . ?
C11 C16 C15 121.6(7) . . ?
C21 C17 C18 108.3(7) . . ?
C21 C17 Mo1 73.5(4) . . ?
C18 C17 Mo1 70.1(4) . . ?
C17 C18 C19 107.2(7) . . ?
C17 C18 Mo1 74.3(4) . . ?
C19 C18 Mo1 71.5(4) . . ?
C20 C19 C18 107.2(7) . . ?
C20 C19 Mo1 74.4(4) . . ?
C18 C19 Mo1 72.1(4) . . ?
C21 C20 C19 108.9(7) . . ?
C21 C20 Mo1 73.9(4) . . ?
C19 C20 Mo1 70.1(4) . . ?
C20 C21 C17 108.4(7) . . ?
C20 C21 Mo1 71.7(4) . . ?
C17 C21 Mo1 71.9(4) . . ?
C23 C22 C27 118.4(7) . . ?
C23 C22 P1 120.1(5) . . ?
C27 C22 P1 121.6(5) . . ?
C22 C23 C24 121.0(7) . . ?
C23 C24 C25 120.2(7) . . ?
C26 C25 C24 119.2(7) . . ?
C25 C26 C27 120.6(7) . . ?
C26 C27 C22 120.6(7) . . ?
C29 C28 C33 118.3(6) . . ?
C29 C28 P1 120.5(5) . . ?
C33 C28 P1 121.1(5) . . ?
C28 C29 C30 120.6(7) . . ?
C31 C30 C29 120.3(7) . . ?
C30 C31 C32 119.4(7) . . ?
C31 C32 C33 120.5(7) . . ?
C32 C33 C28 120.9(7) . . ?
C39 C34 C35 118.7(6) . . ?
C39 C34 P2 119.3(5) . . ?
C35 C34 P2 121.9(5) . . ?
C36 C35 C34 120.2(7) . . ?
C35 C36 C37 119.9(7) . . ?
C38 C37 C36 119.9(7) . . ?
C37 C38 C39 120.3(7) . . ?
C38 C39 C34 120.9(7) . . ?
C45 C40 C41 118.0(6) . . ?
C45 C40 P2 119.8(4) . . ?
C41 C40 P2 122.2(5) . . ?
C42 C41 C40 120.9(7) . . ?
C43 C42 C41 120.6(7) . . ?
C42 C43 C44 118.7(7) . . ?
C45 C44 C43 120.9(7) . . ?
C44 C45 C40 120.9(6) . . ?
Cl1 C46 Cl2 113.6(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
Mo1 C1 1.998(7) . ?
Mo1 C5 2.181(6) . ?
Mo1 O6 2.219(4) . ?
Mo1 C19 2.275(7) . ?
Mo1 C18 2.283(7) . ?
Mo1 C20 2.331(7) . ?
Mo1 C17 2.337(7) . ?
Mo1 C21 2.359(6) . ?
Mo1 P1 2.433(2) . ?
Mo1 Co1 2.654(2) . ?
Co1 C2 1.762(7) . ?
Co1 C5 1.927(6) . ?
Co1 C6 2.072(6) . ?
Co1 P1 2.189(2) . ?
Co1 P2 2.205(2) . ?
P1 C22 1.850(7) . ?
P1 C28 1.855(6) . ?
P2 C10 1.804(6) . ?
P2 C34 1.843(6) . ?
P2 C40 1.843(7) . ?
O1 C1 1.160(8) . ?
O2 C2 1.161(7) . ?
C3 O3 1.439(8) . ?
O3 C4 1.343(8) . ?
C4 O4 1.217(8) . ?
C4 C5 1.467(8) . ?
C5 C6 1.446(8) . ?
O5 C7 1.320(7) . ?
O5 C8 1.467(8) . ?
C6 C7 1.442(9) . ?
C6 C9 1.512(8) . ?
O6 C7 1.255(7) . ?
C9 C10 1.338(9) . ?
C9 C11 1.494(8) . ?
C11 C16 1.381(9) . ?
C11 C12 1.409(8) . ?
C12 C13 1.382(9) . ?
C13 C14 1.372(10) . ?
C14 C15 1.365(11) . ?
C15 C16 1.400(10) . ?
C17 C21 1.395(10) . ?
C17 C18 1.411(10) . ?
C18 C19 1.424(11) . ?
C19 C20 1.405(11) . ?
C20 C21 1.387(10) . ?
C22 C23 1.377(9) . ?
C22 C27 1.388(9) . ?
C23 C24 1.380(10) . ?
C24 C25 1.382(10) . ?
C25 C26 1.371(10) . ?
C26 C27 1.381(10) . ?
C28 C29 1.384(9) . ?
C28 C33 1.392(9) . ?
C29 C30 1.401(10) . ?
C30 C31 1.378(10) . ?
C31 C32 1.380(11) . ?
C32 C33 1.385(10) . ?
C34 C39 1.383(9) . ?
C34 C35 1.394(9) . ?
C35 C36 1.385(9) . ?
C36 C37 1.392(10) . ?
C37 C38 1.363(10) . ?
C38 C39 1.382(9) . ?
C40 C45 1.389(8) . ?
C40 C41 1.397(9) . ?
C41 C42 1.386(10) . ?
C42 C43 1.381(10) . ?
C43 C44 1.391(10) . ?
C44 C45 1.380(9) . ?
C46 Cl1 1.727(6) . ?
C46 Cl2 1.739(6) . ?
C47 O7 1.26(2) . ?
C47 O7' 1.55(2) . ?
