#------------------------------------------------------------------------------
#$Date: 2019-07-18 02:52:06 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123881.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_7123881
loop_
_publ_author_name
'Li, Jiapeng'
'Yin, Jianhao'
'Wang, Gao-Xiang'
'Yin, Zhu-Bao'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Synthesis and reactivity of asymmetric Cr(I) dinitrogen complexes
 supported by cyclopentadienyl-phosphine ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02960E
_journal_year                    2019
_chemical_formula_moiety         'C44 H46 Cr N2 P, C3 H7'
_chemical_formula_sum            'C47 H53 Cr N2 P'
_chemical_formula_weight         728.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-02 deposited with the CCDC.    2019-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                96.567(3)
_cell_angle_beta                 98.370(3)
_cell_angle_gamma                115.198(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3491(4)
_cell_length_b                   11.6086(4)
_cell_length_c                   17.2859(6)
_cell_measurement_reflns_used    16061
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.1260
_cell_measurement_theta_min      3.8520
_cell_volume                     1998.77(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  67.00   0.50    1.00    --   -9.50 -19.00-180.00   62
  2  ω    -53.00 -13.00   0.50    1.00    --   -9.50 -19.00-180.00   80
  3  ω    -33.00  29.00   0.50    1.00    --   -9.50 -82.00 150.00  124
  4  ω    -14.00  21.00   0.50    1.00    --   -9.50 -77.00 -60.00   70
  5  ω    -33.00  32.00   0.50    1.00    --   -9.50 -82.00  60.00  130
  6  ω    -58.00  16.00   0.50    1.00    --   -9.50 -57.00 -60.00  148
  7  ω    -28.00  97.00   0.50    1.00    --    9.50  38.00 -60.00  250
  8  ω    -72.00 -14.00   0.50    1.00    --    9.50 -57.00   0.00  116
  9  ω    -69.00  44.00   0.50    1.00    --    9.50 -38.00  60.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361346000
_diffrn_orient_matrix_UB_12      0.0054160000
_diffrn_orient_matrix_UB_13      -0.0353394000
_diffrn_orient_matrix_UB_21      -0.0604756000
_diffrn_orient_matrix_UB_22      -0.0330942000
_diffrn_orient_matrix_UB_23      0.0125095000
_diffrn_orient_matrix_UB_31      0.0064404000
_diffrn_orient_matrix_UB_32      0.0601613000
_diffrn_orient_matrix_UB_33      0.0196029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31054
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.542
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+1.3772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6916
_reflns_number_total             7834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02960e2.cif
_cod_data_source_block           5
_cod_original_cell_volume        1998.76(13)
_cod_database_code               7123881
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cr C H P N'
_chemical_oxdiff_usercomment     'XLH180517-7, Ybdma'
_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.
;
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.965
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C43(H43a,H43b), C39(H39a,H39b), C37(H37a,H37b), C41(H41a,H41b),
 C47(H47a,H47b), C46(H46a,H46b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C36(H36), C2(H2), C24(H24), C32(H32), C20(H20), C5(H5),
 C29(H29), C23(H23), C18(H18), C22(H22), C3(H3), C4(H4), C27(H27), C28(H28),
 C15(H15), C26(H26), C21(H21), C35(H35), C16(H16), C33(H33), C17(H17), C34(H34)
2.c Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C38(H38a,H38b,H38c), C40(H40a,H40b,H40c), C42(H42a,H42b,
 H42c), C45(H45a,H45b,H45c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.759
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cr1 Cr 0.60660(3) 0.28780(3) 0.24741(2) 0.02241(10) Uani 1 1 d .
P1 P 0.57126(5) 0.16689(4) 0.35475(3) 0.02142(12) Uani 1 1 d .
N1 N 0.51642(15) 0.38790(15) 0.28180(10) 0.0263(3) Uani 1 1 d .
N2 N 0.65691(15) 0.46787(15) 0.29171(10) 0.0276(3) Uani 1 1 d .
C13 C 0.39312(19) 0.06103(18) 0.34173(11) 0.0259(4) Uani 1 1 d .
C19 C 0.62496(19) 0.25864(17) 0.45651(11) 0.0239(4) Uani 1 1 d .
C1 C 0.64909(18) 0.05769(17) 0.35623(11) 0.0236(4) Uani 1 1 d .
C31 C 0.43480(19) 0.43063(18) 0.23884(11) 0.0255(4) Uani 1 1 d .
C14 C 0.3053(2) 0.1165(2) 0.33335(12) 0.0312(4) Uani 1 1 d .
H14 H 0.338462 0.205357 0.335429 0.037 Uiso 1 1 calc R
C25 C 0.72446(19) 0.54578(17) 0.36694(12) 0.0264(4) Uani 1 1 d .
C30 C 0.6603(2) 0.57186(19) 0.42469(12) 0.0307(4) Uani 1 1 d .
H30 H 0.567768 0.530089 0.415929 0.037 Uiso 1 1 calc R
C6 C 0.64793(19) -0.01333(17) 0.28401(12) 0.0262(4) Uani 1 1 d .
C8 C 0.6022(2) 0.11224(18) 0.17693(11) 0.0272(4) Uani 1 1 d .
C7 C 0.5722(2) -0.01528(18) 0.20345(12) 0.0297(4) Uani 1 1 d .
H7A H 0.587764 -0.069593 0.163305 0.036 Uiso 1 1 calc R
H7B H 0.477785 -0.057744 0.203415 0.036 Uiso 1 1 calc R
C36 C 0.4787(2) 0.56131(19) 0.23255(11) 0.0302(4) Uani 1 1 d .
H36 H 0.567048 0.620974 0.254159 0.036 Uiso 1 1 calc R
C2 C 0.71334(19) 0.04684(18) 0.42845(12) 0.0277(4) Uani 1 1 d .
H2 H 0.713860 0.093708 0.475985 0.033 Uiso 1 1 calc R
C24 C 0.7576(2) 0.35160(18) 0.48208(12) 0.0282(4) Uani 1 1 d .
H24 H 0.815506 0.364819 0.447369 0.034 Uiso 1 1 calc R
C32 C 0.3009(2) 0.3440(2) 0.20428(12) 0.0334(4) Uani 1 1 d .
H32 H 0.268745 0.256769 0.207305 0.040 Uiso 1 1 calc R
C20 C 0.5387(2) 0.24026(19) 0.50868(12) 0.0290(4) Uani 1 1 d .
H20 H 0.450070 0.178137 0.492170 0.035 Uiso 1 1 calc R
C9 C 0.5046(2) 0.14125(19) 0.13330(11) 0.0295(4) Uani 1 1 d .
C5 C 0.7118(2) -0.09312(19) 0.28817(13) 0.0330(4) Uani 1 1 d .
H5 H 0.711708 -0.141023 0.241187 0.040 Uiso 1 1 calc R
C10 C 0.5726(2) 0.2662(2) 0.11485(11) 0.0334(5) Uani 1 1 d .
C29 C 0.7347(2) 0.6602(2) 0.49523(13) 0.0387(5) Uani 1 1 d .
H29 H 0.691164 0.676674 0.533465 0.046 Uiso 1 1 calc R
C23 C 0.8036(2) 0.4243(2) 0.55878(13) 0.0345(5) Uani 1 1 d .
H23 H 0.892664 0.485019 0.575980 0.041 Uiso 1 1 calc R
C18 C 0.3421(2) -0.0721(2) 0.33808(14) 0.0359(5) Uani 1 1 d .
H18 H 0.399436 -0.110166 0.343645 0.043 Uiso 1 1 calc R
C12 C 0.7310(2) 0.2169(2) 0.18297(13) 0.0323(4) Uani 1 1 d .
C22 C 0.7164(2) 0.4064(2) 0.61026(12) 0.0371(5) Uani 1 1 d .
H22 H 0.746844 0.456281 0.661580 0.045 Uiso 1 1 calc R
C3 C 0.7764(2) -0.03273(19) 0.43044(13) 0.0334(4) Uani 1 1 d .
H3 H 0.819274 -0.038534 0.478899 0.040 Uiso 1 1 calc R
C4 C 0.7751(2) -0.1029(2) 0.36029(14) 0.0358(5) Uani 1 1 d .
H4 H 0.816632 -0.156757 0.361208 0.043 Uiso 1 1 calc R
C27 C 0.9367(2) 0.6978(2) 0.45313(14) 0.0376(5) Uani 1 1 d .
H27 H 1.029322 0.739246 0.462632 0.045 Uiso 1 1 calc R
C28 C 0.8728(2) 0.7242(2) 0.50968(14) 0.0415(5) Uani 1 1 d .
H28 H 0.921668 0.784072 0.556804 0.050 Uiso 1 1 calc R
C15 C 0.1690(2) 0.0397(2) 0.32196(14) 0.0406(5) Uani 1 1 d .
H15 H 0.111124 0.077232 0.316955 0.049 Uiso 1 1 calc R
C26 C 0.8646(2) 0.61045(18) 0.38261(13) 0.0315(4) Uani 1 1 d .
H26 H 0.909274 0.594161 0.344976 0.038 Uiso 1 1 calc R
C21 C 0.5850(2) 0.3146(2) 0.58514(12) 0.0350(5) Uani 1 1 d .
H21 H 0.527077 0.302464 0.619751 0.042 Uiso 1 1 calc R
C11 C 0.7121(2) 0.3124(2) 0.14546(13) 0.0356(5) Uani 1 1 d .
C35 C 0.3913(3) 0.6021(2) 0.19436(13) 0.0405(5) Uani 1 1 d .
H35 H 0.422122 0.689239 0.191295 0.049 Uiso 1 1 calc R
C16 C 0.1192(2) -0.0929(3) 0.31805(16) 0.0486(6) Uani 1 1 d .
H16 H 0.027736 -0.144614 0.310007 0.058 Uiso 1 1 calc R
C33 C 0.2162(2) 0.3875(3) 0.16569(13) 0.0431(5) Uani 1 1 d .
H33 H 0.128207 0.328571 0.142576 0.052 Uiso 1 1 calc R
C17 C 0.2053(2) -0.1481(2) 0.32611(17) 0.0494(6) Uani 1 1 d .
H17 H 0.171471 -0.237173 0.323501 0.059 Uiso 1 1 calc R
C34 C 0.2607(3) 0.5171(3) 0.16103(14) 0.0461(6) Uani 1 1 d .
H34 H 0.203058 0.545846 0.135812 0.055 Uiso 1 1 calc R
C43 C 0.3577(2) 0.0512(2) 0.10819(13) 0.0387(5) Uani 1 1 d .
H43A H 0.309971 0.100828 0.094480 0.046 Uiso 1 1 calc R
H43B H 0.326909 0.011951 0.152589 0.046 Uiso 1 1 calc R
C39 C 0.8219(3) 0.4403(2) 0.13911(17) 0.0510(6) Uani 1 1 d .
H39A H 0.895333 0.468272 0.184702 0.061 Uiso 1 1 calc R
H39B H 0.788952 0.504938 0.140939 0.061 Uiso 1 1 calc R
C37 C 0.5092(3) 0.3366(2) 0.06961(13) 0.0445(6) Uani 1 1 d .
H37A H 0.565069 0.429463 0.086641 0.053 Uiso 1 1 calc R
H37B H 0.423371 0.317003 0.082792 0.053 Uiso 1 1 calc R
C41 C 0.8634(2) 0.2197(2) 0.21458(16) 0.0456(6) Uani 1 1 d .
H41A H 0.848145 0.131004 0.215305 0.055 Uiso 1 1 calc R
H41B H 0.919780 0.250710 0.176931 0.055 Uiso 1 1 calc R
C44 C 0.3258(3) -0.0559(3) 0.03676(17) 0.0600(7) Uani 1 1 d .
H44A H 0.354443 -0.017516 -0.007664 0.090 Uiso 1 1 calc GR
H44B H 0.231381 -0.111125 0.022669 0.090 Uiso 1 1 calc GR
H44C H 0.371488 -0.106304 0.050415 0.090 Uiso 1 1 calc GR
C38 C 0.4896(4) 0.3003(4) -0.02016(15) 0.0720(10) Uani 1 1 d .
H38A H 0.451006 0.349143 -0.045754 0.108 Uiso 1 1 calc GR
H38B H 0.431076 0.209167 -0.037804 0.108 Uiso 1 1 calc GR
H38C H 0.574186 0.319492 -0.033694 0.108 Uiso 1 1 calc GR
C40 C 0.8734(4) 0.4333(3) 0.0628(2) 0.0740(9) Uani 1 1 d .
H40A H 0.802761 0.411806 0.017432 0.111 Uiso 1 1 calc GR
H40B H 0.904000 0.367859 0.059859 0.111 Uiso 1 1 calc GR
H40C H 0.945839 0.515901 0.063076 0.111 Uiso 1 1 calc GR
C42 C 0.9366(3) 0.2967(3) 0.29237(19) 0.0674(8) Uani 1 1 d .
H42A H 0.941921 0.381930 0.295546 0.101 Uiso 1 1 calc GR
H42B H 1.024905 0.303244 0.301446 0.101 Uiso 1 1 calc GR
H42C H 0.891799 0.256328 0.332090 0.101 Uiso 1 1 calc GR
C47 C -0.0298(6) -0.0661(6) 0.0085(5) 0.170(4) Uani 1 1 d .
H47A H 0.030917 -0.102678 0.000173 0.204 Uiso 1 1 calc R
H47B H -0.110942 -0.116732 -0.031995 0.204 Uiso 1 1 calc R
C45 C -0.1149(8) -0.2238(7) 0.1027(5) 0.198(4) Uani 1 1 d .
H45A H -0.197847 -0.279092 0.065885 0.297 Uiso 1 1 calc GR
H45B H -0.128486 -0.223113 0.156280 0.297 Uiso 1 1 calc GR
H45C H -0.050932 -0.255831 0.096212 0.297 Uiso 1 1 calc GR
C46 C -0.0645(10) -0.0900(9) 0.0870(6) 0.219(5) Uani 1 1 d .
H46A H 0.014512 -0.034954 0.128189 0.263 Uiso 1 1 calc R
H46B H -0.131229 -0.060600 0.093758 0.263 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'
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'
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
_geom_angle_site_symmetry_1
N1 Cr1 P1 94.50(5) .
N1 Cr1 C8 150.72(7) .
N1 Cr1 C9 116.58(7) .
N1 Cr1 C10 105.52(7) .
N1 Cr1 C12 162.31(7) .
N1 Cr1 C11 125.82(7) .
N2 Cr1 P1 108.20(5) .
N2 Cr1 N1 43.30(6) .
N2 Cr1 C8 161.50(7) .
N2 Cr1 C9 140.79(7) .
N2 Cr1 C10 107.31(7) .
N2 Cr1 C12 125.36(7) .
N2 Cr1 C11 100.47(7) .
C8 Cr1 P1 85.54(5) .
C8 Cr1 C9 37.29(7) .
C8 Cr1 C10 62.14(7) .
C8 Cr1 C12 37.00(7) .
C8 Cr1 C11 61.68(7) .
C9 Cr1 P1 106.52(5) .
C9 Cr1 C12 61.87(8) .
C9 Cr1 C11 61.80(8) .
C10 Cr1 P1 143.46(6) .
C10 Cr1 C9 37.10(8) .
C10 Cr1 C12 61.88(8) .
C10 Cr1 C11 37.19(8) .
C12 Cr1 P1 102.83(5) .
C11 Cr1 P1 139.49(6) .
C11 Cr1 C12 36.68(8) .
C13 P1 Cr1 109.17(6) .
C13 P1 C1 104.84(8) .
C19 P1 Cr1 117.86(6) .
C19 P1 C13 105.52(9) .
C19 P1 C1 104.19(8) .
C1 P1 Cr1 114.18(6) .
N2 N1 Cr1 68.25(9) .
C31 N1 Cr1 131.53(13) .
C31 N1 N2 115.24(15) .
N1 N2 Cr1 68.45(9) .
C25 N2 Cr1 132.71(13) .
C25 N2 N1 116.44(15) .
C14 C13 P1 118.30(15) .
C18 C13 P1 122.51(15) .
C18 C13 C14 119.17(18) .
C24 C19 P1 117.91(14) .
C20 C19 P1 122.62(15) .
C20 C19 C24 119.47(17) .
C6 C1 P1 119.93(14) .
C2 C1 P1 120.43(14) .
C2 C1 C6 119.61(17) .
N1 C31 C36 122.17(17) .
N1 C31 C32 120.15(17) .
C36 C31 C32 117.55(18) .
C13 C14 H14 119.8 .
C15 C14 C13 120.40(19) .
C15 C14 H14 119.8 .
N2 C25 C30 123.45(18) .
N2 C25 C26 118.02(18) .
C30 C25 C26 118.27(18) .
C25 C30 H30 120.0 .
C29 C30 C25 120.0(2) .
C29 C30 H30 120.0 .
C1 C6 C7 123.22(17) .
C5 C6 C1 117.77(18) .
C5 C6 C7 118.83(17) .
C7 C8 Cr1 126.22(13) .
C9 C8 Cr1 71.77(10) .
C9 C8 C7 124.53(18) .
C12 C8 Cr1 73.04(11) .
C12 C8 C7 126.64(18) .
C12 C8 C9 108.50(17) .
C6 C7 H7A 107.6 .
C6 C7 H7B 107.6 .
C8 C7 C6 118.70(16) .
C8 C7 H7A 107.6 .
C8 C7 H7B 107.6 .
H7A C7 H7B 107.1 .
C31 C36 H36 119.8 .
C35 C36 C31 120.5(2) .
C35 C36 H36 119.8 .
C1 C2 H2 119.4 .
C3 C2 C1 121.16(19) .
C3 C2 H2 119.4 .
C19 C24 H24 119.9 .
C23 C24 C19 120.29(18) .
C23 C24 H24 119.9 .
C31 C32 H32 119.7 .
C33 C32 C31 120.6(2) .
C33 C32 H32 119.7 .
C19 C20 H20 120.0 .
C21 C20 C19 119.95(19) .
C21 C20 H20 120.0 .
C8 C9 Cr1 70.94(11) .
C8 C9 C43 125.29(18) .
C10 C9 Cr1 71.24(11) .
C10 C9 C8 107.73(18) .
C10 C9 C43 126.91(19) .
C43 C9 Cr1 125.78(14) .
C6 C5 H5 119.0 .
C4 C5 C6 121.94(19) .
C4 C5 H5 119.0 .
C9 C10 Cr1 71.66(11) .
C9 C10 C11 107.81(18) .
C9 C10 C37 126.3(2) .
C11 C10 Cr1 71.99(11) .
C11 C10 C37 125.9(2) .
C37 C10 Cr1 122.87(14) .
C30 C29 H29 119.4 .
C28 C29 C30 121.2(2) .
C28 C29 H29 119.4 .
C24 C23 H23 120.1 .
C24 C23 C22 119.9(2) .
C22 C23 H23 120.1 .
C13 C18 H18 120.1 .
C17 C18 C13 119.9(2) .
C17 C18 H18 120.1 .
C8 C12 Cr1 69.96(11) .
C8 C12 C41 126.50(19) .
C11 C12 Cr1 70.92(11) .
C11 C12 C8 107.35(18) .
C11 C12 C41 125.81(19) .
C41 C12 Cr1 129.60(16) .
C23 C22 H22 120.0 .
C21 C22 C23 119.97(19) .
C21 C22 H22 120.0 .
C2 C3 H3 120.2 .
C4 C3 C2 119.58(19) .
C4 C3 H3 120.2 .
C5 C4 H4 120.0 .
C3 C4 C5 119.93(19) .
C3 C4 H4 120.0 .
C28 C27 H27 119.6 .
C28 C27 C26 120.7(2) .
C26 C27 H27 119.6 .
C29 C28 H28 120.5 .
C27 C28 C29 119.0(2) .
C27 C28 H28 120.5 .
C14 C15 H15 120.0 .
C16 C15 C14 120.0(2) .
C16 C15 H15 120.0 .
C25 C26 H26 119.6 .
C27 C26 C25 120.8(2) .
C27 C26 H26 119.6 .
C20 C21 H21 119.8 .
C22 C21 C20 120.41(19) .
C22 C21 H21 119.8 .
C10 C11 Cr1 70.82(11) .
C10 C11 C39 126.2(2) .
C12 C11 Cr1 72.40(11) .
C12 C11 C10 108.56(18) .
C12 C11 C39 125.2(2) .
C39 C11 Cr1 122.94(15) .
C36 C35 H35 119.2 .
C34 C35 C36 121.6(2) .
C34 C35 H35 119.2 .
C15 C16 H16 120.1 .
C17 C16 C15 119.9(2) .
C17 C16 H16 120.1 .
C32 C33 H33 119.5 .
C34 C33 C32 121.1(2) .
C34 C33 H33 119.5 .
C18 C17 H17 119.7 .
C16 C17 C18 120.7(2) .
C16 C17 H17 119.7 .
C35 C34 C33 118.6(2) .
C35 C34 H34 120.7 .
C33 C34 H34 120.7 .
C9 C43 H43A 109.2 .
C9 C43 H43B 109.2 .
C9 C43 C44 112.06(19) .
H43A C43 H43B 107.9 .
C44 C43 H43A 109.2 .
C44 C43 H43B 109.2 .
C11 C39 H39A 109.0 .
C11 C39 H39B 109.0 .
C11 C39 C40 113.0(2) .
H39A C39 H39B 107.8 .
C40 C39 H39A 109.0 .
C40 C39 H39B 109.0 .
C10 C37 H37A 109.0 .
C10 C37 H37B 109.0 .
C10 C37 C38 113.03(19) .
H37A C37 H37B 107.8 .
C38 C37 H37A 109.0 .
C38 C37 H37B 109.0 .
C12 C41 H41A 107.9 .
C12 C41 H41B 107.9 .
H41A C41 H41B 107.2 .
C42 C41 C12 117.7(2) .
C42 C41 H41A 107.9 .
C42 C41 H41B 107.9 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44B 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C47 C47 H47A 106.9 2
C47 C47 H47B 106.9 2
C47 C47 C46 121.6(9) 2
H47A C47 H47B 106.7 .
C46 C47 H47A 106.9 .
C46 C47 H47B 106.9 .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C46 C45 H45A 109.5 .
C46 C45 H45B 109.5 .
C46 C45 H45C 109.5 .
C47 C46 H46A 107.5 .
C47 C46 H46B 107.5 .
C45 C46 C47 119.1(8) .
C45 C46 H46A 107.5 .
C45 C46 H46B 107.5 .
H46A C46 H46B 107.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 P1 2.4302(5) .
Cr1 N1 1.9449(16) .
Cr1 N2 1.9423(16) .
Cr1 C8 2.2287(18) .
Cr1 C9 2.2396(19) .
Cr1 C10 2.2341(19) .
Cr1 C12 2.269(2) .
Cr1 C11 2.250(2) .
P1 C13 1.8267(19) .
P1 C19 1.8185(19) .
P1 C1 1.8281(18) .
N1 N2 1.434(2) .
N1 C31 1.390(2) .
N2 C25 1.395(3) .
C13 C14 1.398(3) .
C13 C18 1.390(3) .
C19 C24 1.393(3) .
C19 C20 1.393(3) .
C1 C6 1.410(3) .
C1 C2 1.398(3) .
C31 C36 1.404(3) .
C31 C32 1.405(3) .
C14 H14 0.9300 .
C14 C15 1.387(3) .
C25 C30 1.396(3) .
C25 C26 1.407(3) .
C30 H30 0.9300 .
C30 C29 1.388(3) .
C6 C7 1.519(3) .
C6 C5 1.400(3) .
C8 C7 1.513(3) .
C8 C9 1.428(3) .
C8 C12 1.428(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C36 H36 0.9300 .
C36 C35 1.387(3) .
C2 H2 0.9300 .
C2 C3 1.389(3) .
C24 H24 0.9300 .
C24 C23 1.382(3) .
C32 H32 0.9300 .
C32 C33 1.388(3) .
C20 H20 0.9300 .
C20 C21 1.385(3) .
C9 C10 1.423(3) .
C9 C43 1.504(3) .
C5 H5 0.9300 .
C5 C4 1.387(3) .
C10 C11 1.430(3) .
C10 C37 1.510(3) .
C29 H29 0.9300 .
C29 C28 1.387(3) .
C23 H23 0.9300 .
C23 C22 1.392(3) .
C18 H18 0.9300 .
C18 C17 1.389(3) .
C12 C11 1.422(3) .
C12 C41 1.508(3) .
C22 H22 0.9300 .
C22 C21 1.379(3) .
C3 H3 0.9300 .
C3 C4 1.376(3) .
C4 H4 0.9300 .
C27 H27 0.9300 .
C27 C28 1.379(3) .
C27 C26 1.380(3) .
C28 H28 0.9300 .
C15 H15 0.9300 .
C15 C16 1.385(3) .
C26 H26 0.9300 .
C21 H21 0.9300 .
C11 C39 1.507(3) .
C35 H35 0.9300 .
C35 C34 1.371(4) .
C16 H16 0.9300 .
C16 C17 1.378(4) .
C33 H33 0.9300 .
C33 C34 1.385(4) .
C17 H17 0.9300 .
C34 H34 0.9300 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.529(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.526(4) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.518(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.437(4) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C47 C47 1.474(15) 2
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C46 1.491(13) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C45 C46 1.483(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
