#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009641.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_7009641
loop_
_publ_author_name
'Ainscough, Eric W.'
'Brodie, Andrew M.'
'Buckley, Paul D.'
'Burrell, Anthony K.'
'Kennedy, Steven M. F.'
'Waters, Joyce M.'
_publ_section_title
;
 Synthesis, structure and kinetics of Group 6 metal carbonyl complexes
 containing a new 'P2N' mixed donor multidentate ligand †
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2663
_journal_paper_doi               10.1039/b002427i
_journal_year                    2000
_chemical_formula_moiety         'C41 H29 Cr O4 P2'
_chemical_formula_sum            'C41 H29 Cr N O4 P2'
_chemical_formula_weight         713.59
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.429(3)
_cell_length_b                   29.433(6)
_cell_length_c                   17.389(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      14
_cell_volume                     7007(3)
_computing_cell_refinement       'NONIUS CAD4/PC'
_computing_data_collection       'NONIUS CAD4/PC'
_computing_data_reduction        'XCAD-4B (Harms, 1994)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD-4 '
_diffrn_measurement_method       'ω 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6871
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         20.02
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         6533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0363
_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)+(0.0693P)²+2.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                3818
_reflns_number_total             6533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002427i.txt
_cod_data_source_block           amb2
_cod_original_cell_volume        7007(2)
_cod_original_sg_symbol_H-M      'P 2~1~/c'
_cod_database_code               7009641
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_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
Cr1 Cr 1.88464(6) 0.72907(3) 1.26775(5) 0.0374(3) Uani 1 1 d . . .
P1A P 1.60508(11) 0.72520(6) 1.10963(9) 0.0457(4) Uani 1 1 d . . .
P2A P 2.00100(11) 0.78307(5) 1.25789(9) 0.0400(4) Uani 1 1 d . . .
C2A C 1.8798(4) 0.7499(2) 1.3695(4) 0.0521(17) Uani 1 1 d . . .
O2A O 1.8758(3) 0.75909(16) 1.4321(3) 0.0764(15) Uani 1 1 d . . .
C3A C 1.8858(4) 0.7041(2) 1.1687(4) 0.0546(18) Uani 1 1 d . . .
O3A O 1.8873(4) 0.68596(17) 1.1100(3) 0.0881(17) Uani 1 1 d . . .
C4A C 1.9743(5) 0.6878(2) 1.3194(4) 0.0469(16) Uani 1 1 d . . .
O4A O 2.0294(3) 0.65987(17) 1.3523(3) 0.0730(14) Uani 1 1 d . . .
C5A C 1.7910(5) 0.6864(2) 1.2700(4) 0.0541(17) Uani 1 1 d . . .
O5A O 1.7405(3) 0.65737(18) 1.2763(3) 0.0842(16) Uani 1 1 d . . .
C1A C 1.7896(4) 0.80866(19) 1.1501(4) 0.0392(15) Uani 1 1 d . . .
H1AA H 1.7353 0.8273 1.1297 0.047 Uiso 1 1 calc R . .
N1A N 1.7851(3) 0.78097(15) 1.2056(3) 0.0369(12) Uani 1 1 d . . .
C11A C 1.6119(4) 0.76416(18) 1.1933(3) 0.0378(14) Uani 1 1 d . . .
C12A C 1.6997(4) 0.78730(19) 1.2312(3) 0.0367(15) Uani 1 1 d . . .
C13A C 1.7070(4) 0.81714(19) 1.2936(4) 0.0456(16) Uani 1 1 d . . .
H13A H 1.7656 0.8323 1.3178 0.055 Uiso 1 1 calc R . .
C14A C 1.6283(5) 0.8248(2) 1.3209(4) 0.0484(16) Uani 1 1 d . . .
H14A H 1.6344 0.8446 1.3640 0.058 Uiso 1 1 calc R . .
C15A C 1.5422(5) 0.8037(2) 1.2850(4) 0.0533(17) Uani 1 1 d . . .
H15A H 1.4888 0.8092 1.3027 0.064 Uiso 1 1 calc R . .
C16A C 1.5338(4) 0.7739(2) 1.2223(4) 0.0479(16) Uani 1 1 d . . .
H16A H 1.4741 0.7597 1.1982 0.057 Uiso 1 1 calc R . .
C21A C 1.4886(4) 0.6973(2) 1.0991(4) 0.0466(16) Uani 1 1 d . . .
C22A C 1.3989(5) 0.7101(2) 1.0467(4) 0.0551(18) Uani 1 1 d . . .
H22A H 1.3950 0.7346 1.0120 0.066 Uiso 1 1 calc R . .
C23A C 1.3147(5) 0.6872(3) 1.0450(4) 0.066(2) Uani 1 1 d . . .
H23A H 1.2549 0.6962 1.0091 0.079 Uiso 1 1 calc R . .
C24A C 1.3187(5) 0.6515(3) 1.0953(4) 0.0636(19) Uani 1 1 d . . .
H24A H 1.2617 0.6363 1.0942 0.076 Uiso 1 1 calc R . .
C25A C 1.4061(6) 0.6378(2) 1.1475(4) 0.066(2) Uani 1 1 d . . .
H25A H 1.4091 0.6132 1.1819 0.080 Uiso 1 1 calc R . .
C26A C 1.4902(5) 0.6607(2) 1.1487(4) 0.0567(18) Uani 1 1 d . . .
H26A H 1.5498 0.6510 1.1843 0.068 Uiso 1 1 calc R . .
C31A C 1.5803(4) 0.7654(2) 1.0256(4) 0.0471(16) Uani 1 1 d . . .
C32A C 1.5208(4) 0.8031(2) 1.0172(4) 0.0502(17) Uani 1 1 d . . .
H32A H 1.4884 0.8084 1.0548 0.060 Uiso 1 1 calc R . .
C33A C 1.5091(5) 0.8327(2) 0.9542(4) 0.0617(19) Uani 1 1 d . . .
H33A H 1.4684 0.8577 0.9492 0.074 Uiso 1 1 calc R . .
C34A C 1.5567(6) 0.8258(3) 0.8982(4) 0.066(2) Uani 1 1 d . . .
H34A H 1.5482 0.8459 0.8552 0.079 Uiso 1 1 calc R . .
C35A C 1.6170(6) 0.7889(3) 0.9065(4) 0.072(2) Uani 1 1 d . . .
H35A H 1.6505 0.7844 0.8694 0.086 Uiso 1 1 calc R . .
C36A C 1.6286(5) 0.7584(2) 0.9693(4) 0.0573(18) Uani 1 1 d . . .
H36A H 1.6689 0.7332 0.9738 0.069 Uiso 1 1 calc R . .
C41A C 1.9659(4) 0.80458(18) 1.1548(3) 0.0382(15) Uani 1 1 d . . .
C42A C 1.8677(4) 0.81523(18) 1.1141(3) 0.0355(14) Uani 1 1 d . . .
C43A C 1.8427(4) 0.83584(19) 1.0398(4) 0.0447(15) Uani 1 1 d . . .
H43A H 1.7781 0.8445 1.0148 0.054 Uiso 1 1 calc R . .
C44A C 1.9112(5) 0.8441(2) 1.0013(4) 0.0509(17) Uani 1 1 d . . .
H44A H 1.8925 0.8574 0.9501 0.061 Uiso 1 1 calc R . .
C45A C 2.0069(5) 0.8327(2) 1.0388(4) 0.0540(17) Uani 1 1 d . . .
H45A H 2.0534 0.8379 1.0130 0.065 Uiso 1 1 calc R . .
C46A C 2.0341(4) 0.8134(2) 1.1149(4) 0.0486(16) Uani 1 1 d . . .
H46A H 2.0994 0.8061 1.1403 0.058 Uiso 1 1 calc R . .
C51A C 2.1279(4) 0.7662(2) 1.2765(3) 0.0444(16) Uani 1 1 d . . .
C52A C 2.1482(5) 0.7247(2) 1.2483(4) 0.0643(19) Uani 1 1 d . . .
H52A H 2.0974 0.7058 1.2197 0.077 Uiso 1 1 calc R . .
C53A C 2.2441(6) 0.7113(3) 1.2625(5) 0.087(3) Uani 1 1 d . . .
H53A H 2.2570 0.6831 1.2439 0.105 Uiso 1 1 calc R . .
C54A C 2.3195(6) 0.7384(3) 1.3030(5) 0.079(3) Uani 1 1 d . . .
H54A H 2.3837 0.7292 1.3118 0.095 Uiso 1 1 calc R . .
C55A C 2.3001(5) 0.7790(3) 1.3302(4) 0.077(2) Uani 1 1 d . . .
H55A H 2.3516 0.7976 1.3586 0.092 Uiso 1 1 calc R . .
C56A C 2.2056(5) 0.7936(2) 1.3171(4) 0.0593(18) Uani 1 1 d . . .
H56A H 2.1941 0.8220 1.3357 0.071 Uiso 1 1 calc R . .
C61A C 2.0126(4) 0.8350(2) 1.3168(4) 0.0430(15) Uani 1 1 d . . .
C62A C 1.9996(4) 0.8783(2) 1.2821(4) 0.0562(18) Uani 1 1 d . . .
H62A H 1.9840 0.8813 1.2262 0.067 Uiso 1 1 calc R . .
C63A C 2.0096(5) 0.9166(3) 1.3294(5) 0.072(2) Uani 1 1 d . . .
H63A H 2.0014 0.9451 1.3054 0.087 Uiso 1 1 calc R . .
C64A C 2.0315(5) 0.9128(3) 1.4116(6) 0.080(2) Uani 1 1 d . . .
H64A H 2.0376 0.9388 1.4433 0.096 Uiso 1 1 calc R . .
C65A C 2.0443(5) 0.8711(3) 1.4468(4) 0.073(2) Uani 1 1 d . . .
H65A H 2.0597 0.8686 1.5027 0.087 Uiso 1 1 calc R . .
C66A C 2.0346(4) 0.8317(2) 1.3996(4) 0.0586(18) Uani 1 1 d . . .
H66A H 2.0430 0.8033 1.4243 0.070 Uiso 1 1 calc R . .
Cr2 Cr 1.40495(6) 1.00936(3) 1.15569(5) 0.0418(3) Uani 1 1 d . . .
P1B P 1.68791(12) 1.00819(6) 1.31835(10) 0.0511(5) Uani 1 1 d . . .
P2B P 1.28734(11) 0.95707(6) 1.16869(10) 0.0465(5) Uani 1 1 d . . .
C2B C 1.4020(4) 0.9891(2) 1.0526(4) 0.0539(17) Uani 1 1 d . . .
O2B O 1.3960(3) 0.97987(18) 0.9864(3) 0.0789(15) Uani 1 1 d . . .
C3B C 1.4066(5) 1.0367(2) 1.2534(4) 0.0563(18) Uani 1 1 d . . .
O3B O 1.4061(4) 1.05576(19) 1.3111(3) 0.0936(18) Uani 1 1 d . . .
C4B C 1.3159(5) 1.0511(2) 1.1029(4) 0.0567(18) Uani 1 1 d . . .
O4B O 1.2588(4) 1.07869(18) 1.0680(3) 0.0849(16) Uani 1 1 d . . .
C5B C 1.5035(5) 1.0482(2) 1.1537(4) 0.0518(17) Uani 1 1 d . . .
O5B O 1.5622(3) 1.07498(17) 1.1509(3) 0.0715(14) Uani 1 1 d . . .
C1B C 1.5016(4) 0.9317(2) 1.2759(4) 0.0483(16) Uani 1 1 d . . .
H1BA H 1.5559 0.9133 1.2975 0.058 Uiso 1 1 calc R . .
N1B N 1.5031(3) 0.95731(16) 1.2174(3) 0.0420(12) Uani 1 1 d . . .
C11B C 1.6785(4) 0.97038(18) 1.2325(3) 0.0399(15) Uani 1 1 d . . .
C12B C 1.5890(4) 0.95046(18) 1.1912(4) 0.0381(15) Uani 1 1 d . . .
C13B C 1.5775(4) 0.9230(2) 1.1246(4) 0.0463(16) Uani 1 1 d . . .
H13B H 1.5177 0.9092 1.0992 0.056 Uiso 1 1 calc R . .
C14B C 1.6550(5) 0.9160(2) 1.0959(4) 0.0505(17) Uani 1 1 d . . .
H14B H 1.6472 0.8982 1.0501 0.061 Uiso 1 1 calc R . .
C15B C 1.7437(4) 0.9353(2) 1.1350(4) 0.0519(17) Uani 1 1 d . . .
H15B H 1.7963 0.9303 1.1160 0.062 Uiso 1 1 calc R . .
C16B C 1.7552(4) 0.9620(2) 1.2018(4) 0.0498(17) Uani 1 1 d . . .
H16B H 1.8160 0.9750 1.2274 0.060 Uiso 1 1 calc R . .
C21B C 1.7165(4) 0.9692(2) 1.4048(4) 0.0542(18) Uani 1 1 d . . .
C22B C 1.6840(6) 0.9822(3) 1.4681(5) 0.094(3) Uani 1 1 d . . .
H22B H 1.6516 1.0097 1.4662 0.113 Uiso 1 1 calc R . .
C23B C 1.7003(7) 0.9535(4) 1.5352(5) 0.108(3) Uani 1 1 d . . .
H23B H 1.6782 0.9620 1.5779 0.130 Uiso 1 1 calc R . .
C24B C 1.7483(7) 0.9134(4) 1.5389(6) 0.099(3) Uani 1 1 d . . .
H24B H 1.7588 0.8945 1.5837 0.118 Uiso 1 1 calc R . .
C25B C 1.7802(6) 0.9013(3) 1.4772(5) 0.083(2) Uani 1 1 d . . .
H25B H 1.8128 0.8738 1.4798 0.100 Uiso 1 1 calc R . .
C26B C 1.7659(5) 0.9284(3) 1.4109(4) 0.0632(19) Uani 1 1 d . . .
H26B H 1.7896 0.9193 1.3693 0.076 Uiso 1 1 calc R . .
C31B C 1.8047(4) 1.0359(2) 1.3287(4) 0.0464(16) Uani 1 1 d . . .
C32B C 1.8915(5) 1.0246(2) 1.3852(4) 0.064(2) Uani 1 1 d . . .
H32B H 1.8931 1.0013 1.4217 0.077 Uiso 1 1 calc R . .
C33B C 1.9779(5) 1.0474(3) 1.3894(5) 0.074(2) Uani 1 1 d . . .
H33B H 2.0363 1.0392 1.4281 0.089 Uiso 1 1 calc R . .
C34B C 1.9763(6) 1.0816(3) 1.3367(5) 0.075(2) Uani 1 1 d . . .
H34B H 2.0337 1.0968 1.3389 0.089 Uiso 1 1 calc R . .
C35B C 1.8903(7) 1.0936(3) 1.2806(5) 0.083(2) Uani 1 1 d . . .
H35B H 1.8889 1.1171 1.2446 0.100 Uiso 1 1 calc R . .
C36B C 1.8051(5) 1.0710(2) 1.2769(4) 0.071(2) Uani 1 1 d . . .
H36B H 1.7469 1.0797 1.2385 0.085 Uiso 1 1 calc R . .
C41B C 1.3254(4) 0.93739(19) 1.2737(3) 0.0445(15) Uani 1 1 d . . .
C42B C 1.4240(4) 0.9281(2) 1.3129(4) 0.0463(16) Uani 1 1 d . . .
C43B C 1.4534(5) 0.9118(2) 1.3915(4) 0.0582(18) Uani 1 1 d . . .
H43B H 1.5187 0.9045 1.4168 0.070 Uiso 1 1 calc R . .
C44B C 1.3863(6) 0.9061(2) 1.4326(4) 0.068(2) Uani 1 1 d . . .
H44B H 1.4071 0.8962 1.4862 0.081 Uiso 1 1 calc R . .
C45B C 1.2905(6) 0.9149(2) 1.3953(5) 0.071(2) Uani 1 1 d . . .
H45B H 1.2455 0.9109 1.4231 0.085 Uiso 1 1 calc R . .
C46B C 1.2597(4) 0.9299(2) 1.3160(4) 0.0562(18) Uani 1 1 d . . .
H46B H 1.1935 0.9350 1.2903 0.067 Uiso 1 1 calc R . .
C51B C 1.1629(5) 0.9754(2) 1.1508(4) 0.0563(18) Uani 1 1 d . . .
C52B C 1.1435(5) 1.0176(3) 1.1772(4) 0.077(2) Uani 1 1 d . . .
H52B H 1.1958 1.0359 1.2055 0.093 Uiso 1 1 calc R . .
C53B C 1.0498(7) 1.0337(3) 1.1633(6) 0.102(3) Uani 1 1 d . . .
H53B H 1.0386 1.0621 1.1822 0.122 Uiso 1 1 calc R . .
C54B C 0.9729(6) 1.0063(4) 1.1203(6) 0.098(3) Uani 1 1 d . . .
H54B H 0.9089 1.0159 1.1112 0.117 Uiso 1 1 calc R . .
C55B C 0.9900(6) 0.9665(4) 1.0923(5) 0.093(3) Uani 1 1 d . . .
H55B H 0.9374 0.9492 1.0614 0.111 Uiso 1 1 calc R . .
C61B C 1.2759(4) 0.9041(2) 1.1116(4) 0.0459(16) Uani 1 1 d . . .
C62B C 1.2515(5) 0.9065(3) 1.0278(5) 0.066(2) Uani 1 1 d . . .
H62B H 1.2399 0.9347 1.0024 0.080 Uiso 1 1 calc R . .
C63B C 1.2444(5) 0.8680(4) 0.9819(5) 0.076(2) Uani 1 1 d . . .
H63B H 1.2275 0.8705 0.9258 0.091 Uiso 1 1 calc R . .
C64B C 1.2612(5) 0.8268(3) 1.0164(6) 0.079(2) Uani 1 1 d . . .
H64B H 1.2566 0.8011 0.9844 0.095 Uiso 1 1 calc R . .
C65B C 1.2854(5) 0.8226(3) 1.0994(6) 0.073(2) Uani 1 1 d . . .
H65B H 1.2966 0.7942 1.1239 0.088 Uiso 1 1 calc R . .
C66B C 1.2926(4) 0.8616(3) 1.1457(4) 0.0593(18) Uani 1 1 d . . .
H66B H 1.3094 0.8589 1.2018 0.071 Uiso 1 1 calc R . .
C56B C 1.0832(5) 0.9499(3) 1.1074(4) 0.071(2) Uani 1 1 d . . .
H56B H 1.0926 0.9213 1.0882 0.085 Uiso 1 1 calc R . .
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'
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'
Cr Cr 0.3209 0.6236 '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
C4A Cr1 C5A 86.9(3) . . ?
C4A Cr1 C3A 88.8(3) . . ?
C5A Cr1 C3A 88.4(3) . . ?
C4A Cr1 C2A 89.2(3) . . ?
C5A Cr1 C2A 87.5(3) . . ?
C3A Cr1 C2A 175.5(3) . . ?
C4A Cr1 N1A 176.4(2) . . ?
C5A Cr1 N1A 96.7(2) . . ?
C3A Cr1 N1A 90.9(2) . . ?
C2A Cr1 N1A 91.4(2) . . ?
C4A Cr1 P2A 94.3(2) . . ?
C5A Cr1 P2A 177.2(2) . . ?
C3A Cr1 P2A 89.1(2) . . ?
C2A Cr1 P2A 95.0(2) . . ?
N1A Cr1 P2A 82.06(13) . . ?
C31A P1A C21A 105.6(3) . . ?
C31A P1A C11A 100.2(3) . . ?
C21A P1A C11A 100.3(3) . . ?
C41A P2A C61A 102.1(3) . . ?
C41A P2A C51A 102.8(3) . . ?
C61A P2A C51A 102.7(3) . . ?
C41A P2A Cr1 108.89(19) . . ?
C61A P2A Cr1 117.8(2) . . ?
C51A P2A Cr1 120.1(2) . . ?
O2A C2A Cr1 174.8(6) . . ?
O3A C3A Cr1 175.6(6) . . ?
O4A C4A Cr1 177.3(6) . . ?
O5A C5A Cr1 173.1(6) . . ?
N1A C1A C42A 129.4(5) . . ?
C1A N1A C12A 113.6(5) . . ?
C1A N1A Cr1 130.5(4) . . ?
C12A N1A Cr1 115.9(3) . . ?
C16A C11A C12A 116.0(5) . . ?
C16A C11A P1A 124.5(4) . . ?
C12A C11A P1A 119.4(4) . . ?
C13A C12A C11A 120.9(5) . . ?
C13A C12A N1A 117.7(5) . . ?
C11A C12A N1A 121.4(5) . . ?
C12A C13A C14A 120.6(6) . . ?
C15A C14A C13A 120.0(6) . . ?
C14A C15A C16A 119.9(6) . . ?
C15A C16A C11A 122.5(6) . . ?
C26A C21A C22A 117.1(6) . . ?
C26A C21A P1A 117.1(5) . . ?
C22A C21A P1A 125.7(5) . . ?
C21A C22A C23A 121.0(6) . . ?
C24A C23A C22A 120.4(6) . . ?
C23A C24A C25A 120.1(6) . . ?
C24A C25A C26A 119.4(6) . . ?
C21A C26A C25A 122.0(6) . . ?
C32A C31A C36A 118.6(6) . . ?
C32A C31A P1A 124.3(5) . . ?
C36A C31A P1A 117.0(5) . . ?
C33A C32A C31A 120.8(6) . . ?
C32A C33A C34A 120.8(7) . . ?
C35A C34A C33A 119.0(7) . . ?
C34A C35A C36A 120.8(7) . . ?
C35A C36A C31A 120.0(7) . . ?
C46A C41A C42A 117.8(5) . . ?
C46A C41A P2A 122.3(4) . . ?
C42A C41A P2A 119.8(4) . . ?
C43A C42A C41A 119.8(5) . . ?
C43A C42A C1A 116.9(5) . . ?
C41A C42A C1A 123.1(5) . . ?
C42A C43A C44A 121.4(5) . . ?
C45A C44A C43A 119.6(6) . . ?
C44A C45A C46A 119.8(6) . . ?
C45A C46A C41A 121.5(6) . . ?
C56A C51A C52A 118.0(6) . . ?
C56A C51A P2A 122.7(5) . . ?
C52A C51A P2A 119.3(5) . . ?
C51A C52A C53A 120.1(7) . . ?
C54A C53A C52A 121.2(8) . . ?
C55A C54A C53A 118.9(7) . . ?
C54A C55A C56A 121.5(7) . . ?
C55A C56A C51A 120.3(7) . . ?
C66A C61A C62A 118.2(6) . . ?
C66A C61A P2A 118.6(5) . . ?
C62A C61A P2A 123.2(5) . . ?
C63A C62A C61A 120.9(7) . . ?
C64A C63A C62A 120.3(7) . . ?
C65A C64A C63A 119.8(7) . . ?
C64A C65A C66A 120.7(7) . . ?
C61A C66A C65A 120.0(7) . . ?
C4B Cr2 C5B 89.9(3) . . ?
C4B Cr2 C3B 88.4(3) . . ?
C5B Cr2 C3B 87.8(3) . . ?
C4B Cr2 C2B 86.2(3) . . ?
C5B Cr2 C2B 87.9(3) . . ?
C3B Cr2 C2B 173.1(3) . . ?
C4B Cr2 N1B 176.6(2) . . ?
C5B Cr2 N1B 93.5(2) . . ?
C3B Cr2 N1B 92.1(2) . . ?
C2B Cr2 N1B 93.6(2) . . ?
C4B Cr2 P2B 94.3(2) . . ?
C5B Cr2 P2B 175.1(2) . . ?
C3B Cr2 P2B 89.8(2) . . ?
C2B Cr2 P2B 94.8(2) . . ?
N1B Cr2 P2B 82.32(13) . . ?
C31B P1B C11B 100.4(3) . . ?
C31B P1B C21B 103.7(3) . . ?
C11B P1B C21B 103.1(3) . . ?
C51B P2B C41B 103.6(3) . . ?
C51B P2B C61B 104.3(3) . . ?
C41B P2B C61B 102.6(3) . . ?
C51B P2B Cr2 119.8(2) . . ?
C41B P2B Cr2 107.7(2) . . ?
C61B P2B Cr2 116.76(19) . . ?
O2B C2B Cr2 174.3(6) . . ?
O3B C3B Cr2 176.2(6) . . ?
O4B C4B Cr2 179.0(6) . . ?
O5B C5B Cr2 176.0(6) . . ?
N1B C1B C42B 127.2(6) . . ?
C1B N1B C12B 113.5(5) . . ?
C1B N1B Cr2 130.7(4) . . ?
C12B N1B Cr2 115.8(3) . . ?
C12B C11B C16B 116.5(5) . . ?
C12B C11B P1B 119.6(4) . . ?
C16B C11B P1B 123.8(5) . . ?
C13B C12B C11B 121.7(5) . . ?
C13B C12B N1B 117.0(5) . . ?
C11B C12B N1B 121.3(5) . . ?
C14B C13B C12B 119.7(6) . . ?
C15B C14B C13B 119.8(6) . . ?
C16B C15B C14B 120.3(6) . . ?
C15B C16B C11B 121.9(6) . . ?
C22B C21B C26B 118.4(7) . . ?
C22B C21B P1B 115.8(6) . . ?
C26B C21B P1B 125.8(5) . . ?
C21B C22B C23B 119.2(8) . . ?
C24B C23B C22B 120.8(8) . . ?
C25B C24B C23B 119.5(9) . . ?
C24B C25B C26B 121.4(9) . . ?
C25B C26B C21B 120.6(7) . . ?
C32B C31B C36B 117.5(6) . . ?
C32B C31B P1B 124.7(5) . . ?
C36B C31B P1B 117.8(5) . . ?
C31B C32B C33B 121.4(7) . . ?
C34B C33B C32B 119.8(7) . . ?
C33B C34B C35B 119.6(7) . . ?
C34B C35B C36B 120.4(7) . . ?
C31B C36B C35B 121.3(7) . . ?
C46B C41B C42B 118.1(5) . . ?
C46B C41B P2B 122.7(5) . . ?
C42B C41B P2B 119.2(4) . . ?
C43B C42B C41B 119.8(5) . . ?
C43B C42B C1B 115.0(6) . . ?
C41B C42B C1B 125.1(5) . . ?
C42B C43B C44B 120.4(6) . . ?
C45B C44B C43B 120.3(6) . . ?
C44B C45B C46B 119.8(6) . . ?
C45B C46B C41B 121.4(6) . . ?
C56B C51B C52B 116.7(6) . . ?
C56B C51B P2B 122.9(6) . . ?
C52B C51B P2B 120.3(6) . . ?
C53B C52B C51B 122.7(8) . . ?
C52B C53B C54B 117.9(8) . . ?
C55B C54B C53B 120.3(8) . . ?
C54B C55B C56B 122.0(9) . . ?
C66B C61B C62B 116.9(6) . . ?
C66B C61B P2B 124.7(5) . . ?
C62B C61B P2B 118.4(5) . . ?
C63B C62B C61B 121.0(7) . . ?
C64B C63B C62B 121.1(7) . . ?
C63B C64B C65B 120.0(7) . . ?
C64B C65B C66B 118.8(7) . . ?
C61B C66B C65B 122.1(7) . . ?
C55B C56B C51B 120.4(8) . . ?
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 C4A 1.794(7) . ?
Cr1 C5A 1.854(7) . ?
Cr1 C3A 1.879(8) . ?
Cr1 C2A 1.895(8) . ?
Cr1 N1A 2.141(5) . ?
Cr1 P2A 2.3570(18) . ?
P1A C31A 1.825(6) . ?
P1A C21A 1.828(6) . ?
P1A C11A 1.830(6) . ?
P2A C41A 1.817(6) . ?
P2A C61A 1.818(6) . ?
P2A C51A 1.825(6) . ?
C2A O2A 1.141(7) . ?
C3A O3A 1.157(7) . ?
C4A O4A 1.162(6) . ?
C5A O5A 1.150(7) . ?
C1A N1A 1.279(6) . ?
C1A C42A 1.464(8) . ?
N1A C12A 1.449(7) . ?
C11A C16A 1.402(7) . ?
C11A C12A 1.406(8) . ?
C12A C13A 1.374(7) . ?
C13A C14A 1.381(8) . ?
C14A C15A 1.354(8) . ?
C15A C16A 1.373(8) . ?
C21A C26A 1.376(8) . ?
C21A C22A 1.380(8) . ?
C22A C23A 1.382(8) . ?
C23A C24A 1.357(9) . ?
C24A C25A 1.361(9) . ?
C25A C26A 1.383(8) . ?
C31A C32A 1.381(8) . ?
C31A C36A 1.386(8) . ?
C32A C33A 1.367(8) . ?
C33A C34A 1.373(9) . ?
C34A C35A 1.369(9) . ?
C35A C36A 1.383(9) . ?
C41A C46A 1.395(7) . ?
C41A C42A 1.405(7) . ?
C42A C43A 1.369(7) . ?
C43A C44A 1.380(8) . ?
C44A C45A 1.371(8) . ?
C45A C46A 1.379(8) . ?
C51A C56A 1.379(8) . ?
C51A C52A 1.382(8) . ?
C52A C53A 1.385(9) . ?
C53A C54A 1.354(10) . ?
C54A C55A 1.347(10) . ?
C55A C56A 1.377(9) . ?
C61A C66A 1.377(8) . ?
C61A C62A 1.397(8) . ?
C62A C63A 1.376(9) . ?
C63A C64A 1.367(10) . ?
C64A C65A 1.359(10) . ?
C65A C66A 1.401(9) . ?
Cr2 C4B 1.806(7) . ?
Cr2 C5B 1.833(7) . ?
Cr2 C3B 1.874(8) . ?
Cr2 C2B 1.877(8) . ?
Cr2 N1B 2.132(5) . ?
Cr2 P2B 2.3541(19) . ?
P1B C31B 1.829(6) . ?
P1B C11B 1.832(6) . ?
P1B C21B 1.832(7) . ?
P2B C51B 1.805(6) . ?
P2B C41B 1.826(6) . ?
P2B C61B 1.828(6) . ?
C2B O2B 1.160(7) . ?
C3B O3B 1.152(7) . ?
C4B O4B 1.178(7) . ?
C5B O5B 1.170(7) . ?
C1B N1B 1.271(7) . ?
C1B C42B 1.460(8) . ?
N1B C12B 1.463(7) . ?
C11B C12B 1.394(8) . ?
C11B C16B 1.395(7) . ?
C12B C13B 1.379(7) . ?
C13B C14B 1.376(8) . ?
C14B C15B 1.369(8) . ?
C15B C16B 1.368(8) . ?
C21B C22B 1.382(9) . ?
C21B C26B 1.383(9) . ?
C22B C23B 1.397(11) . ?
C23B C24B 1.361(12) . ?
C24B C25B 1.342(11) . ?
C25B C26B 1.363(9) . ?
C31B C32B 1.366(8) . ?
C31B C36B 1.372(8) . ?
C32B C33B 1.398(9) . ?
C33B C34B 1.355(10) . ?
C34B C35B 1.361(10) . ?
C35B C36B 1.381(9) . ?
C41B C46B 1.389(8) . ?
C41B C42B 1.397(8) . ?
C42B C43B 1.383(8) . ?
C43B C44B 1.384(8) . ?
C44B C45B 1.354(9) . ?
C45B C46B 1.381(8) . ?
C51B C56B 1.381(9) . ?
C51B C52B 1.384(9) . ?
C52B C53B 1.381(10) . ?
C53B C54B 1.385(12) . ?
C54B C55B 1.321(11) . ?
C55B C56B 1.377(10) . ?
C61B C66B 1.371(8) . ?
C61B C62B 1.390(8) . ?
C62B C63B 1.371(10) . ?
C63B C64B 1.339(10) . ?
C64B C65B 1.379(10) . ?
C65B C66B 1.388(9) . ?
