#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229043
loop_
_publ_author_name
'Schau-Magnussen, Magnus'
'Bendix, Jesper'
_publ_section_title
;
 Bis(tetraphenylphosphonium) tetracyanidonitridochromate(V) dihydrate
;
_journal_coeditor_code           FJ2383
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_paper_doi               10.1107/S1600536811002108
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C24 H20 P)2 [Cr (C N)4 (N)], 2H2 O'
_chemical_formula_moiety         '2(C24 H20 P +), C4 Cr N5 2-, 2(H2 O)'
_chemical_formula_sum            'C52 H44 Cr N5 O2 P2'
_chemical_formula_weight         884.86
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) tetracyanidonitridochromate(V) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.34(3)
_cell_angle_beta                 110.01(2)
_cell_angle_gamma                90.52(4)
_cell_formula_units_Z            2
_cell_length_a                   11.996(5)
_cell_length_b                   12.387(5)
_cell_length_c                   16.721(4)
_cell_measurement_reflns_used    83863
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      1.31
_cell_volume                     2305.4(15)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Gaussian; Coppens, 1970)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0389
_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)+(0.0000P)²+2.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6480
_reflns_number_total             8118
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2383.cif
_cod_data_source_block           I
_cod_original_cell_volume        2305.3(15)
_cod_database_code               2229043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.97125(3) 0.24895(3) 0.24580(2) 0.01723(10) Uani d . 1 . .
N N1 1.03216(19) 0.34819(17) 0.31458(13) 0.0287(5) Uani d . 1 . .
C C2 0.9557(2) 0.3156(2) 0.13640(16) 0.0229(5) Uani d . 1 . .
N N2 0.9541(2) 0.35860(19) 0.07957(15) 0.0356(6) Uani d . 1 . .
C C3 1.1055(2) 0.16264(19) 0.22511(14) 0.0194(5) Uani d . 1 . .
N N3 1.17809(19) 0.10990(18) 0.21318(14) 0.0287(5) Uani d . 1 . .
C C4 0.9671(2) 0.1357(2) 0.32438(15) 0.0213(5) Uani d . 1 . .
N N4 0.96893(19) 0.07573(18) 0.37107(14) 0.0302(5) Uani d . 1 . .
C C5 0.7926(2) 0.25946(19) 0.22163(15) 0.0202(5) Uani d . 1 . .
N N5 0.6916(2) 0.25833(18) 0.20697(14) 0.0308(5) Uani d . 1 . .
P P1 0.66573(5) 0.81476(5) 0.15855(4) 0.01645(14) Uani d . 1 . .
C C11 0.7218(2) 0.88033(19) 0.08928(14) 0.0197(5) Uani d . 1 . .
C C12 0.7143(3) 0.9925(2) 0.08778(17) 0.0309(6) Uani d . 1 . .
H H12 0.6772 1.0353 0.1223 0.037 Uiso calc R 1 . .
C C13 0.7613(3) 1.0411(2) 0.03558(18) 0.0405(7) Uani d . 1 . .
H H13 0.7575 1.1176 0.0351 0.049 Uiso calc R 1 . .
C C14 0.8135(3) 0.9788(2) -0.01559(17) 0.0344(7) Uani d . 1 . .
H H14 0.8452 1.0125 -0.0514 0.041 Uiso calc R 1 . .
C C15 0.8200(2) 0.8679(2) -0.01495(16) 0.0292(6) Uani d . 1 . .
H H15 0.8559 0.8254 -0.0505 0.035 Uiso calc R 1 . .
C C16 0.7746(2) 0.8180(2) 0.03735(16) 0.0257(6) Uani d . 1 . .
H H16 0.7794 0.7415 0.0378 0.031 Uiso calc R 1 . .
C C21 0.5901(2) 0.91094(18) 0.20943(14) 0.0172(5) Uani d . 1 . .
C C22 0.4676(2) 0.89460(19) 0.18939(15) 0.0209(5) Uani d . 1 . .
H H22 0.4259 0.8310 0.1516 0.025 Uiso calc R 1 . .
C C23 0.4068(2) 0.9710(2) 0.22452(16) 0.0244(6) Uani d . 1 . .
H H23 0.3235 0.9597 0.2109 0.029 Uiso calc R 1 . .
C C24 0.4674(2) 1.0636(2) 0.27944(15) 0.0246(6) Uani d . 1 . .
H H24 0.4255 1.1160 0.3035 0.030 Uiso calc R 1 . .
C C25 0.5885(2) 1.08050(19) 0.29953(15) 0.0242(6) Uani d . 1 . .
H H25 0.6293 1.1445 0.3372 0.029 Uiso calc R 1 . .
C C26 0.6512(2) 1.00486(19) 0.26518(14) 0.0201(5) Uani d . 1 . .
H H26 0.7346 1.0166 0.2793 0.024 Uiso calc R 1 . .
C C31 0.5587(2) 0.70555(18) 0.09688(14) 0.0183(5) Uani d . 1 . .
C C32 0.5339(2) 0.62444(19) 0.13962(15) 0.0225(5) Uani d . 1 . .
H H32 0.5833 0.6205 0.1972 0.027 Uiso calc R 1 . .
C C33 0.4381(2) 0.5503(2) 0.09839(17) 0.0271(6) Uani d . 1 . .
H H33 0.4211 0.4956 0.1276 0.032 Uiso calc R 1 . .
C C34 0.3670(2) 0.5554(2) 0.01483(17) 0.0305(6) Uani d . 1 . .
H H34 0.3006 0.5044 -0.0132 0.037 Uiso calc R 1 . .
C C35 0.3914(2) 0.6341(2) -0.02869(17) 0.0316(6) Uani d . 1 . .
H H35 0.3425 0.6363 -0.0866 0.038 Uiso calc R 1 . .
C C36 0.4872(2) 0.7097(2) 0.01209(15) 0.0243(6) Uani d . 1 . .
H H36 0.5040 0.7640 -0.0176 0.029 Uiso calc R 1 . .
C C41 0.7823(2) 0.75651(19) 0.23712(15) 0.0193(5) Uani d . 1 . .
C C42 0.8155(2) 0.7932(2) 0.32521(15) 0.0237(5) Uani d . 1 . .
H H42 0.7795 0.8538 0.3458 0.028 Uiso calc R 1 . .
C C43 0.9016(2) 0.7406(2) 0.38291(16) 0.0290(6) Uani d . 1 . .
H H43 0.9252 0.7662 0.4430 0.035 Uiso calc R 1 . .
C C44 0.9530(2) 0.6517(2) 0.35352(17) 0.0284(6) Uani d . 1 . .
H H44 1.0107 0.6155 0.3934 0.034 Uiso calc R 1 . .
C C45 0.9207(2) 0.6150(2) 0.26603(17) 0.0297(6) Uani d . 1 . .
H H45 0.9566 0.5538 0.2460 0.036 Uiso calc R 1 . .
C C46 0.8365(2) 0.6671(2) 0.20761(16) 0.0276(6) Uani d . 1 . .
H H46 0.8152 0.6423 0.1475 0.033 Uiso calc R 1 . .
P P2 0.65911(5) 0.34699(5) 0.62208(4) 0.01508(13) Uani d . 1 . .
C C51 0.72980(19) 0.38164(18) 0.54899(14) 0.0158(5) Uani d . 1 . .
C C52 0.7530(2) 0.29675(19) 0.49283(14) 0.0183(5) Uani d . 1 . .
H H52 0.7296 0.2232 0.4926 0.022 Uiso calc R 1 . .
C C53 0.8102(2) 0.3205(2) 0.43758(14) 0.0217(5) Uani d . 1 . .
H H53 0.8276 0.2629 0.4004 0.026 Uiso calc R 1 . .
C C54 0.8421(2) 0.4279(2) 0.43637(15) 0.0224(5) Uani d . 1 . .
H H54 0.8807 0.4439 0.3980 0.027 Uiso calc R 1 . .
C C55 0.8178(2) 0.5120(2) 0.49107(15) 0.0231(5) Uani d . 1 . .
H H55 0.8393 0.5856 0.4899 0.028 Uiso calc R 1 . .
C C56 0.7620(2) 0.48910(19) 0.54750(14) 0.0182(5) Uani d . 1 . .
H H56 0.7459 0.5470 0.5852 0.022 Uiso calc R 1 . .
C C61 0.6187(2) 0.46906(18) 0.67540(14) 0.0179(5) Uani d . 1 . .
C C62 0.4995(2) 0.4868(2) 0.66260(15) 0.0220(5) Uani d . 1 . .
H H62 0.4386 0.4351 0.6246 0.026 Uiso calc R 1 . .
C C63 0.4707(2) 0.5803(2) 0.70586(16) 0.0287(6) Uani d . 1 . .
H H63 0.3897 0.5925 0.6975 0.034 Uiso calc R 1 . .
C C64 0.5586(3) 0.6560(2) 0.76098(16) 0.0303(6) Uani d . 1 . .
H H64 0.5377 0.7200 0.7901 0.036 Uiso calc R 1 . .
C C65 0.6773(2) 0.6389(2) 0.77403(16) 0.0281(6) Uani d . 1 . .
H H65 0.7376 0.6912 0.8120 0.034 Uiso calc R 1 . .
C C66 0.7081(2) 0.54541(19) 0.73164(15) 0.0238(6) Uani d . 1 . .
H H66 0.7893 0.5333 0.7407 0.029 Uiso calc R 1 . .
C C71 0.5277(2) 0.26263(18) 0.55768(14) 0.0169(5) Uani d . 1 . .
C C72 0.4935(2) 0.1720(2) 0.58589(16) 0.0252(6) Uani d . 1 . .
H H72 0.5418 0.1514 0.6389 0.030 Uiso calc R 1 . .
C C73 0.3883(2) 0.1116(2) 0.53614(17) 0.0314(6) Uani d . 1 . .
H H73 0.3649 0.0494 0.5551 0.038 Uiso calc R 1 . .
C C74 0.3175(2) 0.1417(2) 0.45915(16) 0.0264(6) Uani d . 1 . .
H H74 0.2454 0.1002 0.4256 0.032 Uiso calc R 1 . .
C C75 0.3512(2) 0.23212(19) 0.43086(15) 0.0221(5) Uani d . 1 . .
H H75 0.3022 0.2528 0.3781 0.027 Uiso calc R 1 . .
C C76 0.4566(2) 0.29250(18) 0.47958(14) 0.0189(5) Uani d . 1 . .
H H76 0.4804 0.3540 0.4599 0.023 Uiso calc R 1 . .
C C81 0.75605(19) 0.27572(18) 0.70289(14) 0.0164(5) Uani d . 1 . .
C C82 0.8202(2) 0.19116(19) 0.67944(16) 0.0232(5) Uani d . 1 . .
H H82 0.8129 0.1710 0.6208 0.028 Uiso calc R 1 . .
C C83 0.8942(2) 0.1368(2) 0.74176(17) 0.0276(6) Uani d . 1 . .
H H83 0.9374 0.0789 0.7257 0.033 Uiso calc R 1 . .
C C84 0.9056(2) 0.1663(2) 0.82709(17) 0.0283(6) Uani d . 1 . .
H H84 0.9572 0.1289 0.8696 0.034 Uiso calc R 1 . .
C C85 0.8427(2) 0.2498(2) 0.85098(16) 0.0302(6) Uani d . 1 . .
H H85 0.8510 0.2699 0.9099 0.036 Uiso calc R 1 . .
C C86 0.7672(2) 0.3046(2) 0.78916(15) 0.0247(6) Uani d . 1 . .
H H86 0.7233 0.3617 0.8055 0.030 Uiso calc R 1 . .
O O1 0.8836(2) 0.57434(19) 0.01213(19) 0.0611(7) Uani d D 1 . .
H H1A 0.910(4) 0.513(2) 0.025(3) 0.092 Uiso d D 1 . .
H H1B 0.931(3) 0.592(3) -0.013(2) 0.092 Uiso d D 1 . .
O O2 0.85439(16) 0.04312(15) 0.49856(12) 0.0291(4) Uani d D 1 . .
H H2A 0.884(3) 0.052(2) 0.4627(16) 0.044 Uiso d D 1 . .
H H2B 0.906(2) 0.016(2) 0.5356(16) 0.044 Uiso d D 1 . .
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'
Cr Cr 0.3209 0.6236 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cr C2 . . 99.23(11) y
N1 Cr C3 . . 105.79(11) y
N1 Cr C4 . . 99.95(11) y
N1 Cr C5 . . 105.70(11) y
C3 Cr C5 . . 148.38(10) ?
C3 Cr C2 . . 87.56(10) ?
C5 Cr C2 . . 90.28(10) ?
C3 Cr C4 . . 84.71(9) ?
C5 Cr C4 . . 87.09(10) ?
C2 Cr C4 . . 160.64(10) ?
N2 C2 Cr . . 174.6(2) ?
N3 C3 Cr . . 177.0(2) ?
N4 C4 Cr . . 176.8(2) ?
N5 C5 Cr . . 175.7(2) ?
C31 P1 C21 . . 106.70(11) ?
C31 P1 C41 . . 107.08(11) ?
C21 P1 C41 . . 111.23(11) ?
C31 P1 C11 . . 110.46(11) ?
C21 P1 C11 . . 109.57(11) ?
C41 P1 C11 . . 111.66(11) ?
C16 C11 C12 . . 119.8(2) ?
C16 C11 P1 . . 119.24(18) ?
C12 C11 P1 . . 120.99(18) ?
C13 C12 C11 . . 119.6(2) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C14 C13 C12 . . 120.3(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C15 C14 C13 . . 120.3(2) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C16 . . 120.3(2) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C11 . . 119.8(2) ?
C15 C16 H16 . . 120.1 ?
C11 C16 H16 . . 120.1 ?
C22 C21 C26 . . 119.8(2) ?
C22 C21 P1 . . 119.34(18) ?
C26 C21 P1 . . 120.78(18) ?
C23 C22 C21 . . 120.1(2) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.0(2) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C25 C24 C23 . . 120.3(2) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.7(2) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C21 . . 119.2(2) ?
C25 C26 H26 . . 120.4 ?
C21 C26 H26 . . 120.4 ?
C36 C31 C32 . . 119.7(2) ?
C36 C31 P1 . . 121.13(18) ?
C32 C31 P1 . . 118.33(18) ?
C33 C32 C31 . . 120.0(2) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 120.1(2) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.5(2) ?
C33 C34 H34 . . 119.7 ?
C35 C34 H34 . . 119.7 ?
C34 C35 C36 . . 120.1(2) ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C35 C36 C31 . . 119.5(2) ?
C35 C36 H36 . . 120.2 ?
C31 C36 H36 . . 120.2 ?
C42 C41 C46 . . 119.5(2) ?
C42 C41 P1 . . 122.46(18) ?
C46 C41 P1 . . 117.92(18) ?
C43 C42 C41 . . 119.6(2) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C44 C43 C42 . . 120.5(2) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C43 C44 C45 . . 120.2(2) ?
C43 C44 H44 . . 119.9 ?
C45 C44 H44 . . 119.9 ?
C46 C45 C44 . . 120.2(2) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.0(2) ?
C45 C46 H46 . . 120.0 ?
C41 C46 H46 . . 120.0 ?
C71 P2 C61 . . 109.65(11) ?
C71 P2 C81 . . 110.71(11) ?
C61 P2 C81 . . 108.47(11) ?
C71 P2 C51 . . 106.53(11) ?
C61 P2 C51 . . 110.02(11) ?
C81 P2 C51 . . 111.46(11) ?
C56 C51 C52 . . 119.7(2) ?
C56 C51 P2 . . 121.93(17) ?
C52 C51 P2 . . 118.37(17) ?
C53 C52 C51 . . 119.7(2) ?
C53 C52 H52 . . 120.1 ?
C51 C52 H52 . . 120.1 ?
C52 C53 C54 . . 120.3(2) ?
C52 C53 H53 . . 119.9 ?
C54 C53 H53 . . 119.9 ?
C55 C54 C53 . . 120.0(2) ?
C55 C54 H54 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C54 C55 C56 . . 120.2(2) ?
C54 C55 H55 . . 119.9 ?
C56 C55 H55 . . 119.9 ?
C55 C56 C51 . . 120.0(2) ?
C55 C56 H56 . . 120.0 ?
C51 C56 H56 . . 120.0 ?
C62 C61 C66 . . 120.1(2) ?
C62 C61 P2 . . 120.50(18) ?
C66 C61 P2 . . 119.43(18) ?
C63 C62 C61 . . 119.4(2) ?
C63 C62 H62 . . 120.3 ?
C61 C62 H62 . . 120.3 ?
C64 C63 C62 . . 120.7(2) ?
C64 C63 H63 . . 119.7 ?
C62 C63 H63 . . 119.7 ?
C63 C64 C65 . . 120.2(2) ?
C63 C64 H64 . . 119.9 ?
C65 C64 H64 . . 119.9 ?
C66 C65 C64 . . 120.0(2) ?
C66 C65 H65 . . 120.0 ?
C64 C65 H65 . . 120.0 ?
C65 C66 C61 . . 119.6(2) ?
C65 C66 H66 . . 120.2 ?
C61 C66 H66 . . 120.2 ?
C72 C71 C76 . . 120.1(2) ?
C72 C71 P2 . . 121.21(18) ?
C76 C71 P2 . . 118.66(17) ?
C73 C72 C71 . . 119.6(2) ?
C73 C72 H72 . . 120.2 ?
C71 C72 H72 . . 120.2 ?
C74 C73 C72 . . 120.4(2) ?
C74 C73 H73 . . 119.8 ?
C72 C73 H73 . . 119.8 ?
C73 C74 C75 . . 120.2(2) ?
C73 C74 H74 . . 119.9 ?
C75 C74 H74 . . 119.9 ?
C74 C75 C76 . . 120.0(2) ?
C74 C75 H75 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C75 C76 C71 . . 119.8(2) ?
C75 C76 H76 . . 120.1 ?
C71 C76 H76 . . 120.1 ?
C86 C81 C82 . . 119.6(2) ?
C86 C81 P2 . . 120.22(18) ?
C82 C81 P2 . . 120.14(17) ?
C83 C82 C81 . . 119.8(2) ?
C83 C82 H82 . . 120.1 ?
C81 C82 H82 . . 120.1 ?
C84 C83 C82 . . 120.4(2) ?
C84 C83 H83 . . 119.8 ?
C82 C83 H83 . . 119.8 ?
C83 C84 C85 . . 120.3(2) ?
C83 C84 H84 . . 119.8 ?
C85 C84 H84 . . 119.8 ?
C84 C85 C86 . . 120.1(2) ?
C84 C85 H85 . . 120.0 ?
C86 C85 H85 . . 120.0 ?
C85 C86 C81 . . 119.8(2) ?
C85 C86 H86 . . 120.1 ?
C81 C86 H86 . . 120.1 ?
H1A O1 H1B . . 100(4) ?
H2A O2 H2B . . 105(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr N1 . 1.538(2) y
Cr C2 . 2.066(3) y
Cr C3 . 2.040(3) y
Cr C4 . 2.068(3) y
Cr C5 . 2.049(3) y
C2 N2 . 1.150(3) ?
C3 N3 . 1.147(3) ?
C4 N4 . 1.148(3) ?
C5 N5 . 1.150(3) ?
P1 C31 . 1.789(3) ?
P1 C21 . 1.795(2) ?
P1 C41 . 1.800(2) ?
P1 C11 . 1.803(2) ?
C11 C16 . 1.394(3) ?
C11 C12 . 1.396(3) ?
C12 C13 . 1.388(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.380(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.378(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.386(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C21 C22 . 1.396(3) ?
C21 C26 . 1.401(3) ?
C22 C23 . 1.384(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.382(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.381(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.388(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C31 C36 . 1.392(3) ?
C31 C32 . 1.399(3) ?
C32 C33 . 1.376(4) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.376(4) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.383(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.387(4) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C41 C42 . 1.391(3) ?
C41 C46 . 1.402(3) ?
C42 C43 . 1.391(4) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.377(4) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.383(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.383(4) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
P2 C71 . 1.794(2) ?
P2 C61 . 1.798(2) ?
P2 C81 . 1.802(2) ?
P2 C51 . 1.803(2) ?
C51 C56 . 1.389(3) ?
C51 C52 . 1.401(3) ?
C52 C53 . 1.385(3) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.387(3) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.385(3) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.387(3) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
C61 C62 . 1.396(3) ?
C61 C66 . 1.401(3) ?
C62 C63 . 1.386(3) ?
C62 H62 . 0.9500 ?
C63 C64 . 1.381(4) ?
C63 H63 . 0.9500 ?
C64 C65 . 1.389(4) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.389(3) ?
C65 H65 . 0.9500 ?
C66 H66 . 0.9500 ?
C71 C72 . 1.389(3) ?
C71 C76 . 1.398(3) ?
C72 C73 . 1.388(4) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.384(4) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.385(3) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.386(3) ?
C75 H75 . 0.9500 ?
C76 H76 . 0.9500 ?
C81 C86 . 1.394(3) ?
C81 C82 . 1.394(3) ?
C82 C83 . 1.381(3) ?
C82 H82 . 0.9500 ?
C83 C84 . 1.379(4) ?
C83 H83 . 0.9500 ?
C84 C85 . 1.379(4) ?
C84 H84 . 0.9500 ?
C85 C86 . 1.387(4) ?
C85 H85 . 0.9500 ?
C86 H86 . 0.9500 ?
O1 H1A . 0.856(19) ?
O1 H1B . 0.854(19) ?
O2 H2A . 0.814(17) ?
O2 H2B . 0.824(17) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A N2 . 0.856(19) 2.23(2) 3.065(3) 167(4)
O1 H1B N2 2_765 0.854(19) 2.182(19) 3.035(3) 177(4)
O2 H2A N4 . 0.814(17) 2.159(18) 2.973(3) 178(3)
O2 H2B N4 2_756 0.824(17) 2.219(18) 3.039(3) 173(3)
