#------------------------------------------------------------------------------
#$Date: 2023-07-07 00:57:32 +0300 (Fri, 07 Jul 2023) $
#$Revision: 285067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131853.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_7131853
loop_
_publ_author_name
'Elsayed Moussa, M.'
'Rummel, E.-M.'
'Balázs, G'
'Riesinger, C.'
'Noor, A.'
'Kempe, R.'
'Scheer, M.'
_publ_section_title
;
 Unusual coordination mode for 1,3-diphosphete ligands towards a Cr-Cr
 quintuple bond complex.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8588
_journal_page_last               8591
_journal_paper_doi               10.1039/d3cc01358h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C61 H73 Cr2 N4 P'
_chemical_formula_sum            'C61 H73 Cr2 N4 P'
_chemical_formula_weight         997.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-26
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.268(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2784(6)
_cell_length_b                   22.2038(13)
_cell_length_c                   12.5344(5)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    123.1(3)
_cell_measurement_theta_max      73.8060
_cell_measurement_theta_min      4.1390
_cell_volume                     2759.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   41.00  118.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.5756 -178.0000    0.0000 154

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  111.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       43.5756   77.0000   90.0000 186

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00  120.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   30.0000 174

#__ type_ start__ end____ width___ exp.time_
  4 omega   96.00  172.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  150.0000 152

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   91.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  124.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000   30.0000 170

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   83.00   0.5000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   30.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9570
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.377
_diffrn_reflns_theta_min         4.163
_exptl_absorpt_coefficient_mu    3.820
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.1008
_exptl_crystal_size_mid          0.0728
_exptl_crystal_size_min          0.0211
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1539P)²+1.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3731
_reflns_number_total             5342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01358h2.cif
_cod_data_source_block           mp_abs
_cod_database_code               7131853
_shelx_shelxl_version_number     2018/3
_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.
;
_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
2. Others
 Fixed Sof: C1(0.5) P1(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C9(0.5) H9(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5)
 H11A(0.5) H11B(0.5)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C4(H4), C6(H6), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,
 H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C27(H27),
 C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_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 0.54051(8) 0.75095(3) 0.32324(5) 0.0283(2) Uani 1 1 d . . . . .
N1 N 0.3958(4) 0.80013(16) 0.3687(3) 0.0246(7) Uani 1 1 d . . . . .
N2 N 0.3133(4) 0.81232(17) 0.1804(3) 0.0263(8) Uani 1 1 d . . . . .
C1 C 0.5466(14) 0.6604(4) 0.2719(7) 0.028(2) Uani 0.5 1 d . . P A .
C12 C 0.3865(5) 0.8055(2) 0.4748(3) 0.0282(9) Uani 1 1 d . . . . .
C13 C 0.2861(5) 0.8383(2) 0.5005(3) 0.0332(10) Uani 1 1 d . . . . .
H13 H 0.282430 0.842489 0.575074 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1886(5) 0.8657(2) 0.4139(4) 0.0334(10) Uani 1 1 d . . . . .
H14 H 0.119503 0.889738 0.429792 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1935(5) 0.8578(2) 0.3068(3) 0.0306(10) Uani 1 1 d . . . . .
H15 H 0.125107 0.874634 0.248118 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2991(4) 0.82489(19) 0.2833(3) 0.0262(9) Uani 1 1 d . . . . .
C17 C 0.4845(5) 0.7679(2) 0.5567(3) 0.0291(9) Uani 1 1 d . . . . .
C18 C 0.4625(5) 0.7060(2) 0.5578(3) 0.0351(11) Uani 1 1 d . . . . .
C19 C 0.5578(6) 0.6695(2) 0.6284(4) 0.0427(12) Uani 1 1 d . . . . .
H19 H 0.545572 0.627123 0.627260 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6714(6) 0.6952(3) 0.7008(4) 0.0470(14) Uani 1 1 d . . . . .
H20 H 0.737067 0.670108 0.747831 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6881(5) 0.7563(3) 0.7039(4) 0.0416(12) Uani 1 1 d . . . . .
H21 H 0.763847 0.773071 0.755819 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5973(5) 0.7948(2) 0.6332(3) 0.0328(10) Uani 1 1 d . . . . .
C23 C 0.3323(5) 0.6782(2) 0.4916(4) 0.0384(11) Uani 1 1 d . . . . .
H23A H 0.260123 0.687471 0.526823 0.058 Uiso 1 1 calc R U . . .
H23B H 0.343177 0.634388 0.488703 0.058 Uiso 1 1 calc R U . . .
H23C H 0.309100 0.694543 0.416391 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6166(5) 0.8608(3) 0.6406(4) 0.0424(12) Uani 1 1 d . . . . .
H24A H 0.589897 0.878250 0.566241 0.064 Uiso 1 1 calc R U . . .
H24B H 0.711807 0.869824 0.674891 0.064 Uiso 1 1 calc R U . . .
H24C H 0.561070 0.877955 0.685636 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2217(4) 0.8410(2) 0.0880(3) 0.0269(9) Uani 1 1 d . . . . .
C26 C 0.2225(5) 0.9032(2) 0.0739(4) 0.0361(11) Uani 1 1 d . . . . .
C27 C 0.1326(6) 0.9290(3) -0.0191(4) 0.0457(13) Uani 1 1 d . . . . .
H27 H 0.132453 0.971440 -0.028704 0.055 Uiso 1 1 calc R U . . .
C28 C 0.0452(6) 0.8945(3) -0.0960(4) 0.0480(14) Uani 1 1 d . . . . .
H28 H -0.014781 0.912762 -0.158299 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0449(5) 0.8331(3) -0.0824(3) 0.0419(12) Uani 1 1 d . . . . .
H29 H -0.014207 0.809263 -0.137379 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1292(5) 0.8044(2) 0.0103(3) 0.0317(10) Uani 1 1 d . . . . .
C31 C 0.3190(6) 0.9454(2) 0.1515(4) 0.0435(12) Uani 1 1 d . . . . .
H31 H 0.369315 0.921447 0.217018 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4219(7) 0.9720(3) 0.0960(5) 0.0569(16) Uani 1 1 d . . . . .
H32A H 0.480128 0.939773 0.081348 0.085 Uiso 1 1 calc R U . . .
H32B H 0.477094 1.002034 0.144968 0.085 Uiso 1 1 calc R U . . .
H32C H 0.374542 0.991124 0.026149 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2439(8) 0.9962(3) 0.1935(6) 0.0642(18) Uani 1 1 d . . . . .
H33A H 0.306999 1.018069 0.253118 0.096 Uiso 1 1 calc R U . . .
H33B H 0.171402 0.979004 0.221381 0.096 Uiso 1 1 calc R U . . .
H33C H 0.205242 1.023993 0.132600 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1158(5) 0.7380(2) 0.0289(4) 0.0360(11) Uani 1 1 d . . . . .
H34 H 0.208627 0.720823 0.056008 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0432(7) 0.7295(3) 0.1198(4) 0.0468(13) Uani 1 1 d . . . . .
H35A H 0.098995 0.745743 0.189581 0.070 Uiso 1 1 calc R U . . .
H35B H 0.027359 0.686476 0.128643 0.070 Uiso 1 1 calc R U . . .
H35C H -0.043362 0.750778 0.099349 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0413(6) 0.7024(3) -0.0740(4) 0.0479(14) Uani 1 1 d . . . . .
H36A H -0.052737 0.715902 -0.097899 0.072 Uiso 1 1 calc R U . . .
H36B H 0.043930 0.659385 -0.056289 0.072 Uiso 1 1 calc R U . . .
H36C H 0.085014 0.709275 -0.133639 0.072 Uiso 1 1 calc R U . . .
P1 P 0.3723(4) 0.66280(12) 0.2283(2) 0.0336(6) Uani 0.5 1 d . . P A -1
C2 C 0.6224(10) 0.6023(4) 0.2873(6) 0.031(2) Uani 0.5 1 d . . P A -1
C3 C 0.5711(11) 0.5581(4) 0.1891(8) 0.039(2) Uani 0.5 1 d . . P A -1
H3A H 0.473989 0.550153 0.179616 0.047 Uiso 0.5 1 calc R U P A -1
H3B H 0.581476 0.577134 0.120360 0.047 Uiso 0.5 1 calc R U P A -1
C4 C 0.6479(14) 0.4988(5) 0.2074(9) 0.048(3) Uani 0.5 1 d . . P A -1
H4 H 0.614290 0.472274 0.141338 0.058 Uiso 0.5 1 calc R U P A -1
C5 C 0.6204(15) 0.4690(5) 0.3080(10) 0.052(3) Uani 0.5 1 d . . P A -1
H5A H 0.665592 0.429273 0.320160 0.063 Uiso 0.5 1 calc R U P A -1
H5B H 0.522220 0.462448 0.295124 0.063 Uiso 0.5 1 calc R U P A -1
C6 C 0.6724(14) 0.5086(5) 0.4111(8) 0.049(3) Uani 0.5 1 d . . P A -1
H6 H 0.653313 0.488528 0.476772 0.059 Uiso 0.5 1 calc R U P A -1
C7 C 0.5974(12) 0.5691(5) 0.3895(8) 0.042(2) Uani 0.5 1 d . . P A -1
H7A H 0.627731 0.595137 0.455577 0.051 Uiso 0.5 1 calc R U P A -1
H7B H 0.499467 0.561980 0.377201 0.051 Uiso 0.5 1 calc R U P A -1
C8 C 0.7734(10) 0.6104(5) 0.3077(8) 0.038(2) Uani 0.5 1 d . . P A -1
H8A H 0.807147 0.637112 0.372382 0.046 Uiso 0.5 1 calc R U P A -1
H8B H 0.792744 0.629995 0.242586 0.046 Uiso 0.5 1 calc R U P A -1
C9 C 0.8486(12) 0.5482(5) 0.3296(9) 0.047(3) Uani 0.5 1 d . . P A -1
H9 H 0.947754 0.554685 0.341967 0.056 Uiso 0.5 1 calc R U P A -1
C10 C 0.7954(12) 0.5075(5) 0.2274(9) 0.045(2) Uani 0.5 1 d . . P A -1
H10A H 0.815019 0.526366 0.161774 0.054 Uiso 0.5 1 calc R U P A -1
H10B H 0.841631 0.468032 0.239966 0.054 Uiso 0.5 1 calc R U P A -1
C11 C 0.8213(13) 0.5179(5) 0.4312(9) 0.051(3) Uani 0.5 1 d . . P A -1
H11A H 0.868551 0.478680 0.444709 0.061 Uiso 0.5 1 calc R U P A -1
H11B H 0.855384 0.543594 0.497233 0.061 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
Cr1 Cr1 N1 96.25(10) 2_655 . ?
Cr1 Cr1 N2 97.03(10) 2_655 2_655 ?
Cr1 Cr1 C1 74.5(3) 2_655 . ?
Cr1 Cr1 C1 58.7(2) 2_655 2_655 ?
Cr1 Cr1 P1 58.42(6) 2_655 . ?
N1 Cr1 C1 132.4(4) . . ?
N1 Cr1 C1 112.6(3) . 2_655 ?
N1 Cr1 P1 94.73(13) . . ?
N2 Cr1 N1 104.13(15) 2_655 . ?
N2 Cr1 C1 137.2(3) 2_655 2_655 ?
N2 Cr1 C1 123.2(4) 2_655 . ?
N2 Cr1 P1 150.85(12) 2_655 . ?
C1 Cr1 C1 23.9(6) . 2_655 ?
C1 Cr1 P1 40.3(4) . . ?
C1 Cr1 P1 17.9(3) 2_655 . ?
C12 N1 Cr1 124.2(3) . . ?
C12 N1 C16 120.3(4) . . ?
C16 N1 Cr1 115.3(3) . . ?
C16 N2 Cr1 114.9(3) . 2_655 ?
C16 N2 C25 117.5(4) . . ?
C25 N2 Cr1 127.5(3) . 2_655 ?
Cr1 C1 Cr1 46.77(18) . 2_655 ?
C1 C1 Cr1 93.9(6) 2_655 . ?
C1 C1 Cr1 62.2(4) 2_655 2_655 ?
C1 C1 P1 15.4(9) 2_655 . ?
C1 C1 C2 118.5(6) 2_655 . ?
P1 C1 Cr1 87.5(5) . . ?
P1 C1 Cr1 66.1(3) . 2_655 ?
C2 C1 Cr1 146.9(8) . . ?
C2 C1 Cr1 155.0(7) . 2_655 ?
C2 C1 P1 121.9(7) . . ?
N1 C12 C13 121.8(4) . . ?
N1 C12 C17 114.5(4) . . ?
C13 C12 C17 123.4(4) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(4) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
N1 C16 C15 119.2(4) . . ?
N2 C16 N1 114.9(4) . . ?
N2 C16 C15 125.9(4) . . ?
C18 C17 C12 118.5(4) . . ?
C18 C17 C22 120.8(4) . . ?
C22 C17 C12 120.6(4) . . ?
C17 C18 C23 121.4(4) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 C23 119.0(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(5) . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C24 122.0(4) . . ?
C21 C22 C17 117.2(5) . . ?
C21 C22 C24 120.7(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 121.2(4) . . ?
C26 C25 C30 120.3(4) . . ?
C30 C25 N2 118.5(4) . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 C31 123.8(4) . . ?
C27 C26 C31 117.2(5) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C34 121.6(4) . . ?
C29 C30 C25 117.6(5) . . ?
C29 C30 C34 120.7(4) . . ?
C26 C31 H31 107.9 . . ?
C26 C31 C32 111.1(4) . . ?
C26 C31 C33 111.8(5) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.0(5) . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 108.0 . . ?
C30 C34 C35 108.6(4) . . ?
C30 C34 C36 114.8(4) . . ?
C35 C34 H34 108.0 . . ?
C35 C34 C36 109.2(5) . . ?
C36 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 P1 Cr1 52.3(3) . . ?
C1 C2 C3 112.7(8) . . ?
C1 C2 C7 108.7(8) . . ?
C1 C2 C8 113.2(9) . . ?
C3 C2 C7 105.0(8) . . ?
C8 C2 C3 109.2(8) . . ?
C8 C2 C7 107.5(8) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 111.9(9) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4 109.4 . . ?
C5 C4 C3 107.5(10) . . ?
C5 C4 H4 109.4 . . ?
C10 C4 C3 112.2(9) . . ?
C10 C4 H4 109.4 . . ?
C10 C4 C5 108.8(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.5(9) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6 109.7 . . ?
C7 C6 C5 107.7(9) . . ?
C7 C6 H6 109.7 . . ?
C11 C6 C5 109.5(11) . . ?
C11 C6 H6 109.7 . . ?
C11 C6 C7 110.6(10) . . ?
C2 C7 H7A 109.2 . . ?
C2 C7 H7B 109.2 . . ?
C6 C7 C2 112.0(9) . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 H8A 109.4 . . ?
C2 C8 H8B 109.4 . . ?
C2 C8 C9 111.0(9) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9 109.6 . . ?
C10 C9 C8 108.6(8) . . ?
C10 C9 H9 109.6 . . ?
C11 C9 C8 110.0(10) . . ?
C11 C9 H9 109.6 . . ?
C11 C9 C10 109.3(10) . . ?
C4 C10 C9 109.9(10) . . ?
C4 C10 H10A 109.7 . . ?
C4 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C6 C11 C9 108.9(8) . . ?
C6 C11 H11A 109.9 . . ?
C6 C11 H11B 109.9 . . ?
C9 C11 H11A 109.9 . . ?
C9 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
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
Cr1 Cr1 1.8054(13) 2_655 ?
Cr1 N1 2.044(4) . ?
Cr1 N2 2.038(4) 2_655 ?
Cr1 C1 2.388(9) 2_655 ?
Cr1 C1 2.117(8) . ?
Cr1 P1 2.674(3) . ?
N1 C12 1.364(5) . ?
N1 C16 1.369(5) . ?
N2 C16 1.364(6) . ?
N2 C25 1.435(5) . ?
C1 C1 0.97(3) 2_655 ?
C1 P1 1.731(16) . ?
C1 C2 1.494(14) . ?
C12 C13 1.369(7) . ?
C12 C17 1.491(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(7) . ?
C17 C18 1.394(7) . ?
C17 C22 1.427(6) . ?
C18 C19 1.393(7) . ?
C18 C23 1.508(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(7) . ?
C22 C24 1.477(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.393(7) . ?
C25 C30 1.423(6) . ?
C26 C27 1.405(7) . ?
C26 C31 1.516(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(6) . ?
C30 C34 1.505(7) . ?
C31 H31 1.0000 . ?
C31 C32 1.530(8) . ?
C31 C33 1.536(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.529(7) . ?
C34 C36 1.535(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C2 C3 1.552(12) . ?
C2 C7 1.556(13) . ?
C2 C8 1.516(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.522(16) . ?
C4 H4 1.0000 . ?
C4 C5 1.515(17) . ?
C4 C10 1.483(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(15) . ?
C6 H6 1.0000 . ?
C6 C7 1.538(16) . ?
C6 C11 1.498(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.571(15) . ?
C9 H9 1.0000 . ?
C9 C10 1.545(14) . ?
C9 C11 1.531(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
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 N1 C12 C13 -179.0(3) . . . . ?
Cr1 N1 C12 C17 -5.1(5) . . . . ?
Cr1 N1 C16 N2 0.7(5) . . . . ?
Cr1 N1 C16 C15 178.0(3) . . . . ?
Cr1 N2 C16 N1 7.7(5) 2_655 . . . ?
Cr1 N2 C16 C15 -169.4(4) 2_655 . . . ?
Cr1 N2 C25 C26 -117.7(4) 2_655 . . . ?
Cr1 N2 C25 C30 62.2(5) 2_655 . . . ?
Cr1 C1 P1 Cr1 -43.11(17) 2_655 . . . ?
Cr1 C1 C2 C3 -56(2) 2_655 . . . ?
Cr1 C1 C2 C3 -164.5(11) . . . . ?
Cr1 C1 C2 C7 79.4(16) . . . . ?
Cr1 C1 C2 C7 -171.9(16) 2_655 . . . ?
Cr1 C1 C2 C8 69(2) 2_655 . . . ?
Cr1 C1 C2 C8 -40.0(16) . . . . ?
N1 C12 C13 C14 1.7(7) . . . . ?
N1 C12 C17 C18 -74.0(6) . . . . ?
N1 C12 C17 C22 106.9(5) . . . . ?
N2 C25 C26 C27 178.8(4) . . . . ?
N2 C25 C26 C31 1.0(7) . . . . ?
N2 C25 C30 C29 -177.0(4) . . . . ?
N2 C25 C30 C34 6.4(7) . . . . ?
C1 C1 P1 Cr1 -114.7(12) 2_655 . . . ?
C1 C1 C2 C3 28.7(19) 2_655 . . . ?
C1 C1 C2 C7 -87.3(17) 2_655 . . . ?
C1 C1 C2 C8 153.3(15) 2_655 . . . ?
C1 C2 C3 C4 -178.9(9) . . . . ?
C1 C2 C7 C6 -179.9(9) . . . . ?
C1 C2 C8 C9 177.0(8) . . . . ?
C12 N1 C16 N2 -174.8(4) . . . . ?
C12 N1 C16 C15 2.5(6) . . . . ?
C12 C13 C14 C15 1.8(7) . . . . ?
C12 C17 C18 C19 175.5(5) . . . . ?
C12 C17 C18 C23 -9.8(7) . . . . ?
C12 C17 C22 C21 -177.1(4) . . . . ?
C12 C17 C22 C24 4.7(7) . . . . ?
C13 C12 C17 C18 99.8(5) . . . . ?
C13 C12 C17 C22 -79.3(6) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
C14 C15 C16 N1 1.0(7) . . . . ?
C14 C15 C16 N2 178.0(4) . . . . ?
C16 N1 C12 C13 -3.9(6) . . . . ?
C16 N1 C12 C17 170.0(4) . . . . ?
C16 N2 C25 C26 65.4(6) . . . . ?
C16 N2 C25 C30 -114.7(5) . . . . ?
C17 C12 C13 C14 -171.7(4) . . . . ?
C17 C18 C19 C20 2.8(8) . . . . ?
C18 C17 C22 C21 3.7(7) . . . . ?
C18 C17 C22 C24 -174.5(5) . . . . ?
C18 C19 C20 C21 1.1(9) . . . . ?
C19 C20 C21 C22 -2.7(9) . . . . ?
C20 C21 C22 C17 0.3(8) . . . . ?
C20 C21 C22 C24 178.5(5) . . . . ?
C22 C17 C18 C19 -5.3(7) . . . . ?
C22 C17 C18 C23 169.4(4) . . . . ?
C23 C18 C19 C20 -172.0(5) . . . . ?
C25 N2 C16 N1 -175.0(4) . . . . ?
C25 N2 C16 C15 7.9(7) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C25 C26 C31 C32 110.2(6) . . . . ?
C25 C26 C31 C33 -126.4(6) . . . . ?
C25 C30 C34 C35 72.9(6) . . . . ?
C25 C30 C34 C36 -164.6(5) . . . . ?
C26 C25 C30 C29 2.9(7) . . . . ?
C26 C25 C30 C34 -173.7(4) . . . . ?
C26 C27 C28 C29 0.0(9) . . . . ?
C27 C26 C31 C32 -67.6(6) . . . . ?
C27 C26 C31 C33 55.7(6) . . . . ?
C27 C28 C29 C30 1.9(8) . . . . ?
C28 C29 C30 C25 -3.4(7) . . . . ?
C28 C29 C30 C34 173.3(5) . . . . ?
C29 C30 C34 C35 -103.7(5) . . . . ?
C29 C30 C34 C36 18.9(7) . . . . ?
C30 C25 C26 C27 -1.1(7) . . . . ?
C30 C25 C26 C31 -179.0(4) . . . . ?
C31 C26 C27 C28 177.6(5) . . . . ?
P1 C1 C2 C3 46.2(11) . . . . ?
P1 C1 C2 C7 -69.9(9) . . . . ?
P1 C1 C2 C8 170.7(7) . . . . ?
C2 C1 P1 Cr1 163.8(9) . . . . ?
C2 C3 C4 C5 63.3(12) . . . . ?
C2 C3 C4 C10 -56.3(12) . . . . ?
C2 C8 C9 C10 59.6(12) . . . . ?
C2 C8 C9 C11 -60.0(11) . . . . ?
C3 C2 C7 C6 59.2(11) . . . . ?
C3 C2 C8 C9 -56.6(10) . . . . ?
C3 C4 C5 C6 -61.8(14) . . . . ?
C3 C4 C10 C9 58.5(12) . . . . ?
C4 C5 C6 C7 60.5(14) . . . . ?
C4 C5 C6 C11 -59.9(13) . . . . ?
C5 C4 C10 C9 -60.3(12) . . . . ?
C5 C6 C7 C2 -60.2(13) . . . . ?
C5 C6 C11 C9 59.2(12) . . . . ?
C7 C2 C3 C4 -60.7(11) . . . . ?
C7 C2 C8 C9 56.9(10) . . . . ?
C7 C6 C11 C9 -59.3(11) . . . . ?
C8 C2 C3 C4 54.3(11) . . . . ?
C8 C2 C7 C6 -57.0(11) . . . . ?
C8 C9 C10 C4 -59.1(12) . . . . ?
C8 C9 C11 C6 59.4(12) . . . . ?
C10 C4 C5 C6 59.9(13) . . . . ?
C10 C9 C11 C6 -59.8(12) . . . . ?
C11 C6 C7 C2 59.4(11) . . . . ?
C11 C9 C10 C4 60.9(12) . . . . ?
