#------------------------------------------------------------------------------
#$Date: 2015-09-06 03:25:34 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154743 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/61/4086185.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_4086185
loop_
_publ_author_name
'Ai, Pengfei'
'Danopoulos, Andreas A.'
'Braunstein, Pierre'
_publ_section_title
;
 N-Phosphanyl- andN,N′-Diphosphanyl-Substituted N-Heterocyclic
 Carbene Chromium Complexes: Synthesis, Structures, and Catalytic Ethylene
 Oligomerization
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4109
_journal_paper_doi               10.1021/acs.organomet.5b00547
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         '2(C40 H62 Cl2 Cr N4 P2), C4 H8 O'
_chemical_formula_sum            'C84 H132 Cl4 Cr2 N8 O P4'
_chemical_formula_weight         1639.65
_chemical_name_systematic
;
 ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.3890(10)
_cell_angle_beta                 107.0430(10)
_cell_angle_gamma                103.6190(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8371(2)
_cell_length_b                   19.4080(5)
_cell_length_c                   20.7508(4)
_cell_measurement_reflns_used    46707
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4769.68(17)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.034
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
The residual electron density was assigned to one molecule of the
tetrahydrofuran solvent [88/2 = 44 e per asymmetric unit; one molecule
of C4H8O1 would give 40 e]. 
;
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         21701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0549
_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)+(0.0796P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17364
_reflns_number_total             21701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00547_si_002.cif
_cod_data_source_block           pbad121203
_cod_depositor_comments
'Adding full bibliography for 4086184--4086189.cif.'
_cod_database_code               4086185
_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.
;
_shelxl_version_number           2013-4
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.15281(18) 0.51848(12) 0.58558(11) 0.0255(4) Uani 1 1 d . . .
C2 C 0.3308(2) 0.54193(17) 0.65790(13) 0.0428(7) Uani 1 1 d . . .
H2 H 0.4109 0.5548 0.6739 0.051 Uiso 1 1 calc R U .
C3 C 0.2624(2) 0.52347(16) 0.69508(13) 0.0391(6) Uani 1 1 d . . .
H3 H 0.2841 0.5204 0.7425 0.047 Uiso 1 1 calc R U .
C4 C 0.30502(19) 0.55417(15) 0.53416(12) 0.0346(6) Uani 1 1 d . . .
C5 C 0.3252(2) 0.49952(17) 0.49882(15) 0.0437(7) Uani 1 1 d . . .
C6 C 0.3633(3) 0.5157(2) 0.44317(17) 0.0575(8) Uani 1 1 d . . .
H6 H 0.3775 0.4789 0.4180 0.069 Uiso 1 1 calc R U .
C7 C 0.3807(2) 0.5836(2) 0.42388(16) 0.0562(9) Uani 1 1 d . . .
C8 C 0.3613(2) 0.6360(2) 0.46081(17) 0.0566(9) Uani 1 1 d . . .
H8 H 0.3738 0.6829 0.4477 0.068 Uiso 1 1 calc R U .
C9 C 0.3235(2) 0.62390(17) 0.51763(15) 0.0455(7) Uani 1 1 d . . .
C10 C 0.3050(3) 0.42482(19) 0.5176(2) 0.0622(9) Uani 1 1 d . . .
H10A H 0.3272 0.4264 0.5672 0.093 Uiso 1 1 calc R U .
H10B H 0.3498 0.3990 0.4999 0.093 Uiso 1 1 calc R U .
H10C H 0.2247 0.4002 0.4981 0.093 Uiso 1 1 calc R U .
C11 C 0.4196(3) 0.5999(3) 0.36256(19) 0.0859(15) Uani 1 1 d . . .
H11A H 0.3682 0.6231 0.3320 0.129 Uiso 1 1 calc R U .
H11B H 0.4197 0.5553 0.3386 0.129 Uiso 1 1 calc R U .
H11C H 0.4960 0.6317 0.3775 0.129 Uiso 1 1 calc R U .
C12 C 0.3050(3) 0.68287(19) 0.5582(2) 0.0699(10) Uani 1 1 d . . .
H12A H 0.2240 0.6755 0.5511 0.105 Uiso 1 1 calc R U .
H12B H 0.3347 0.7288 0.5436 0.105 Uiso 1 1 calc R U .
H12C H 0.3441 0.6830 0.6065 0.105 Uiso 1 1 calc R U .
C13 C 0.0184(2) 0.55126(14) 0.72413(12) 0.0351(5) Uani 1 1 d . . .
C14 C 0.0165(3) 0.61680(17) 0.68504(15) 0.0526(8) Uani 1 1 d . . .
H14A H 0.0054 0.6552 0.7124 0.079 Uiso 1 1 calc R U .
H14B H -0.0454 0.6039 0.6421 0.079 Uiso 1 1 calc R U .
H14C H 0.0883 0.6331 0.6757 0.079 Uiso 1 1 calc R U .
C15 C 0.1153(3) 0.57376(18) 0.79079(14) 0.0518(7) Uani 1 1 d . . .
H15A H 0.1862 0.5928 0.7811 0.078 Uiso 1 1 calc R U .
H15B H 0.1207 0.5323 0.8157 0.078 Uiso 1 1 calc R U .
H15C H 0.1011 0.6106 0.8183 0.078 Uiso 1 1 calc R U .
C16 C -0.0947(3) 0.5285(2) 0.73829(17) 0.0559(8) Uani 1 1 d . . .
H16A H -0.0927 0.4906 0.7681 0.084 Uiso 1 1 calc R U .
H16B H -0.1555 0.5107 0.6954 0.084 Uiso 1 1 calc R U .
H16C H -0.1083 0.5696 0.7605 0.084 Uiso 1 1 calc R U .
C17 C 0.0263(2) 0.39361(14) 0.69989(12) 0.0326(5) Uani 1 1 d . . .
C18 C 0.0765(3) 0.39819(16) 0.77714(13) 0.0458(7) Uani 1 1 d . . .
H18A H 0.0762 0.3502 0.7901 0.069 Uiso 1 1 calc R U .
H18B H 0.0313 0.4191 0.7991 0.069 Uiso 1 1 calc R U .
H18C H 0.1542 0.4282 0.7916 0.069 Uiso 1 1 calc R U .
C19 C -0.0979(2) 0.34958(16) 0.67788(15) 0.0458(7) Uani 1 1 d . . .
H19A H -0.1277 0.3418 0.6282 0.069 Uiso 1 1 calc R U .
H19B H -0.1424 0.3756 0.6957 0.069 Uiso 1 1 calc R U .
H19C H -0.1024 0.3034 0.6958 0.069 Uiso 1 1 calc R U .
C20 C 0.0917(3) 0.35535(16) 0.66623(15) 0.0467(7) Uani 1 1 d . . .
H20A H 0.1714 0.3818 0.6810 0.070 Uiso 1 1 calc R U .
H20B H 0.0608 0.3528 0.6168 0.070 Uiso 1 1 calc R U .
H20C H 0.0848 0.3070 0.6793 0.070 Uiso 1 1 calc R U .
C21 C 0.92475(18) 0.88706(12) 0.47914(10) 0.0238(4) Uani 1 1 d . . .
C22 C 0.8876(2) 0.76628(13) 0.47368(14) 0.0367(6) Uani 1 1 d . . .
H22 H 0.8986 0.7200 0.4797 0.044 Uiso 1 1 calc R U .
C23 C 0.7905(2) 0.78228(13) 0.44147(14) 0.0371(6) Uani 1 1 d . . .
H23 H 0.7197 0.7492 0.4201 0.045 Uiso 1 1 calc R U .
C24 C 1.08617(19) 0.83984(12) 0.53449(11) 0.0270(5) Uani 1 1 d . . .
C25 C 1.1155(2) 0.83936(14) 0.60498(12) 0.0325(5) Uani 1 1 d . . .
C26 C 1.2291(2) 0.85207(15) 0.64090(13) 0.0380(6) Uani 1 1 d . . .
H26 H 1.2512 0.8532 0.6889 0.046 Uiso 1 1 calc R U .
C27 C 1.3111(2) 0.86318(14) 0.60903(13) 0.0375(6) Uani 1 1 d . . .
C28 C 1.2786(2) 0.86175(14) 0.53907(13) 0.0357(5) Uani 1 1 d . . .
H28 H 1.3347 0.8694 0.5168 0.043 Uiso 1 1 calc R U .
C29 C 1.1658(2) 0.84930(13) 0.50063(12) 0.0304(5) Uani 1 1 d . . .
C30 C 1.0278(3) 0.82512(19) 0.64074(15) 0.0490(7) Uani 1 1 d . . .
H30A H 1.0650 0.8324 0.6899 0.073 Uiso 1 1 calc R U .
H30B H 0.9817 0.7758 0.6271 0.073 Uiso 1 1 calc R U .
H30C H 0.9795 0.8579 0.6285 0.073 Uiso 1 1 calc R U .
C31 C 1.4340(2) 0.87487(19) 0.64975(17) 0.0552(8) Uani 1 1 d . . .
H31A H 1.4462 0.8305 0.6678 0.083 Uiso 1 1 calc R U .
H31B H 1.4544 0.9127 0.6874 0.083 Uiso 1 1 calc R U .
H31C H 1.4810 0.8889 0.6204 0.083 Uiso 1 1 calc R U .
C32 C 1.1325(2) 0.84562(17) 0.42413(13) 0.0438(7) Uani 1 1 d . . .
H32A H 1.1089 0.8886 0.4099 0.066 Uiso 1 1 calc R U .
H32B H 1.0699 0.8033 0.4038 0.066 Uiso 1 1 calc R U .
H32C H 1.1971 0.8426 0.4091 0.066 Uiso 1 1 calc R U .
C33 C 0.6813(2) 0.88348(14) 0.31709(12) 0.0363(6) Uani 1 1 d . . .
C34 C 0.7800(2) 0.86508(18) 0.29877(14) 0.0469(7) Uani 1 1 d . . .
H34A H 0.7627 0.8593 0.2493 0.070 Uiso 1 1 calc R U .
H34B H 0.7917 0.8205 0.3164 0.070 Uiso 1 1 calc R U .
H34C H 0.8487 0.9037 0.3189 0.070 Uiso 1 1 calc R U .
C35 C 0.5775(2) 0.81956(17) 0.29028(15) 0.0490(7) Uani 1 1 d . . .
H35A H 0.5615 0.8079 0.2414 0.074 Uiso 1 1 calc R U .
H35B H 0.5123 0.8317 0.2988 0.074 Uiso 1 1 calc R U .
H35C H 0.5923 0.7783 0.3136 0.074 Uiso 1 1 calc R U .
C36 C 0.6577(3) 0.94920(17) 0.28217(14) 0.0521(8) Uani 1 1 d . . .
H36A H 0.5950 0.9621 0.2931 0.078 Uiso 1 1 calc R U .
H36B H 0.6380 0.9380 0.2329 0.078 Uiso 1 1 calc R U .
H36C H 0.7253 0.9893 0.2983 0.078 Uiso 1 1 calc R U .
C37 C 0.6148(2) 0.89612(15) 0.44883(13) 0.0365(6) Uani 1 1 d . . .
C38 C 0.5520(3) 0.81870(18) 0.44816(18) 0.0548(8) Uani 1 1 d . . .
H38A H 0.5160 0.7963 0.4011 0.082 Uiso 1 1 calc R U .
H38B H 0.4943 0.8174 0.4706 0.082 Uiso 1 1 calc R U .
H38C H 0.6055 0.7927 0.4724 0.082 Uiso 1 1 calc R U .
C39 C 0.5306(2) 0.93814(18) 0.41335(17) 0.0515(7) Uani 1 1 d . . .
H39A H 0.4756 0.9375 0.4377 0.077 Uiso 1 1 calc R U .
H39B H 0.4912 0.9160 0.3665 0.077 Uiso 1 1 calc R U .
H39C H 0.5714 0.9876 0.4133 0.077 Uiso 1 1 calc R U .
C40 C 0.6713(2) 0.93022(19) 0.52304(14) 0.0506(7) Uani 1 1 d . . .
H40A H 0.7290 0.9064 0.5458 0.076 Uiso 1 1 calc R U .
H40B H 0.6143 0.9250 0.5465 0.076 Uiso 1 1 calc R U .
H40C H 0.7065 0.9810 0.5241 0.076 Uiso 1 1 calc R U .
C41 C 0.95359(17) 0.01226(11) 0.09153(10) 0.0216(4) Uani 1 1 d . . .
C42 C 0.88236(19) 0.04216(14) 0.17388(11) 0.0299(5) Uani 1 1 d . . .
H42 H 0.8369 0.0605 0.1954 0.036 Uiso 1 1 calc R U .
C43 C 0.96361(19) 0.01069(14) 0.20284(11) 0.0299(5) Uani 1 1 d . . .
H43 H 0.9870 0.0024 0.2490 0.036 Uiso 1 1 calc R U .
C44 C 0.79836(18) 0.07059(12) 0.05579(11) 0.0250(4) Uani 1 1 d . . .
C45 C 0.69882(19) 0.02325(13) 0.01502(12) 0.0295(5) Uani 1 1 d . . .
C46 C 0.6259(2) 0.05123(14) -0.03424(12) 0.0326(5) Uani 1 1 d . . .
H46 H 0.5574 0.0201 -0.0626 0.039 Uiso 1 1 calc R U .
C47 C 0.6496(2) 0.12269(14) -0.04324(12) 0.0335(5) Uani 1 1 d . . .
C48 C 0.7487(2) 0.16843(13) -0.00001(12) 0.0317(5) Uani 1 1 d . . .
H48 H 0.7651 0.2179 -0.0052 0.038 Uiso 1 1 calc R U .
C49 C 0.82400(18) 0.14348(13) 0.05050(11) 0.0281(5) Uani 1 1 d . . .
C50 C 0.6710(2) -0.05469(14) 0.02417(15) 0.0404(6) Uani 1 1 d . . .
H50A H 0.7217 -0.0776 0.0093 0.061 Uiso 1 1 calc R U .
H50B H 0.5927 -0.0775 -0.0030 0.061 Uiso 1 1 calc R U .
H50C H 0.6803 -0.0598 0.0722 0.061 Uiso 1 1 calc R U .
C51 C 0.5697(2) 0.15099(16) -0.09792(14) 0.0458(7) Uani 1 1 d . . .
H51A H 0.5141 0.1110 -0.1292 0.069 Uiso 1 1 calc R U .
H51B H 0.6123 0.1816 -0.1229 0.069 Uiso 1 1 calc R U .
H51C H 0.5308 0.1788 -0.0771 0.069 Uiso 1 1 calc R U .
C52 C 0.9300(2) 0.19386(14) 0.09759(14) 0.0370(6) Uani 1 1 d . . .
H52A H 0.9336 0.1878 0.1448 0.056 Uiso 1 1 calc R U .
H52B H 0.9292 0.2432 0.0896 0.056 Uiso 1 1 calc R U .
H52C H 0.9960 0.1833 0.0889 0.056 Uiso 1 1 calc R U .
C53 C 1.23781(19) -0.00417(15) 0.21676(12) 0.0335(5) Uani 1 1 d . . .
C54 C 1.2781(2) 0.06232(18) 0.18455(15) 0.0526(8) Uani 1 1 d . . .
H54A H 1.3507 0.0912 0.2150 0.079 Uiso 1 1 calc R U .
H54B H 1.2224 0.0905 0.1770 0.079 Uiso 1 1 calc R U .
H54C H 1.2870 0.0479 0.1411 0.079 Uiso 1 1 calc R U .
C55 C 1.2309(2) 0.02038(17) 0.28636(13) 0.0463(7) Uani 1 1 d . . .
H55A H 1.2036 -0.0214 0.3075 0.069 Uiso 1 1 calc R U .
H55B H 1.1788 0.0510 0.2805 0.069 Uiso 1 1 calc R U .
H55C H 1.3059 0.0472 0.3154 0.069 Uiso 1 1 calc R U .
C56 C 1.3229(2) -0.0491(2) 0.22536(16) 0.0558(8) Uani 1 1 d . . .
H56A H 1.3230 -0.0672 0.1806 0.084 Uiso 1 1 calc R U .
H56B H 1.3021 -0.0893 0.2501 0.084 Uiso 1 1 calc R U .
H56C H 1.3984 -0.0195 0.2509 0.084 Uiso 1 1 calc R U .
C57 C 1.0446(2) -0.14353(13) 0.17917(12) 0.0336(5) Uani 1 1 d . . .
C58 C 1.0599(3) -0.14586(16) 0.25501(13) 0.0443(7) Uani 1 1 d . . .
H58A H 1.0318 -0.1082 0.2716 0.067 Uiso 1 1 calc R U .
H58B H 1.1401 -0.1384 0.2799 0.067 Uiso 1 1 calc R U .
H58C H 1.0175 -0.1925 0.2620 0.067 Uiso 1 1 calc R U .
C59 C 1.0989(3) -0.19753(17) 0.15440(16) 0.0520(7) Uani 1 1 d . . .
H59A H 1.1805 -0.1833 0.1770 0.078 Uiso 1 1 calc R U .
H59B H 1.0835 -0.1987 0.1052 0.078 Uiso 1 1 calc R U .
H59C H 1.0672 -0.2450 0.1652 0.078 Uiso 1 1 calc R U .
C60 C 0.9176(2) -0.16480(15) 0.14061(13) 0.0409(6) Uani 1 1 d . . .
H60A H 0.8856 -0.2148 0.1450 0.061 Uiso 1 1 calc R U .
H60B H 0.9058 -0.1589 0.0925 0.061 Uiso 1 1 calc R U .
H60C H 0.8804 -0.1343 0.1597 0.061 Uiso 1 1 calc R U .
C61 C 0.57621(17) 0.61229(11) 0.00778(10) 0.0219(4) Uani 1 1 d . . .
C62 C 0.6276(2) 0.73310(13) 0.03052(13) 0.0316(5) Uani 1 1 d . . .
H62 H 0.6296 0.7798 0.0473 0.038 Uiso 1 1 calc R U .
C63 C 0.69124(19) 0.71579(13) -0.00520(12) 0.0306(5) Uani 1 1 d . . .
H63 H 0.7469 0.7481 -0.0187 0.037 Uiso 1 1 calc R U .
C64 C 0.47555(18) 0.66314(12) 0.07370(11) 0.0253(4) Uani 1 1 d . . .
C65 C 0.36364(19) 0.65666(13) 0.03656(11) 0.0282(5) Uani 1 1 d . . .
C66 C 0.2852(2) 0.64933(13) 0.07166(13) 0.0317(5) Uani 1 1 d . . .
H66 H 0.2082 0.6447 0.0471 0.038 Uiso 1 1 calc R U .
C67 C 0.3163(2) 0.64865(14) 0.14144(13) 0.0333(5) Uani 1 1 d . . .
C68 C 0.4291(2) 0.65577(14) 0.17675(12) 0.0335(5) Uani 1 1 d . . .
H68 H 0.4509 0.6554 0.2246 0.040 Uiso 1 1 calc R U .
C69 C 0.5111(2) 0.66336(13) 0.14422(12) 0.0298(5) Uani 1 1 d . . .
C70 C 0.3275(2) 0.65921(15) -0.03922(12) 0.0375(6) Uani 1 1 d . . .
H70A H 0.3677 0.7049 -0.0493 0.056 Uiso 1 1 calc R U .
H70B H 0.2460 0.6544 -0.0559 0.056 Uiso 1 1 calc R U .
H70C H 0.3452 0.6200 -0.0616 0.056 Uiso 1 1 calc R U .
C71 C 0.2298(3) 0.64138(18) 0.17856(16) 0.0489(7) Uani 1 1 d . . .
H71A H 0.2294 0.5993 0.2031 0.073 Uiso 1 1 calc R U .
H71B H 0.1549 0.6360 0.1458 0.073 Uiso 1 1 calc R U .
H71C H 0.2488 0.6841 0.2109 0.073 Uiso 1 1 calc R U .
C72 C 0.6331(2) 0.67117(16) 0.18340(13) 0.0414(6) Uani 1 1 d . . .
H72A H 0.6783 0.7182 0.1796 0.062 Uiso 1 1 calc R U .
H72B H 0.6599 0.6339 0.1648 0.062 Uiso 1 1 calc R U .
H72C H 0.6406 0.6664 0.2313 0.062 Uiso 1 1 calc R U .
C73 C 0.85294(19) 0.59522(14) -0.02109(12) 0.0300(5) Uani 1 1 d . . .
C74 C 0.9243(2) 0.67123(16) 0.00455(15) 0.0424(6) Uani 1 1 d . . .
H74A H 0.8957 0.6925 0.0373 0.064 Uiso 1 1 calc R U .
H74B H 0.9204 0.6995 -0.0338 0.064 Uiso 1 1 calc R U .
H74C H 1.0028 0.6707 0.0266 0.064 Uiso 1 1 calc R U .
C75 C 0.9043(2) 0.55751(17) -0.06632(14) 0.0423(6) Uani 1 1 d . . .
H75A H 0.9114 0.5852 -0.1039 0.063 Uiso 1 1 calc R U .
H75B H 0.8551 0.5096 -0.0845 0.063 Uiso 1 1 calc R U .
H75C H 0.9790 0.5538 -0.0393 0.063 Uiso 1 1 calc R U .
C76 C 0.8533(2) 0.55325(17) 0.04038(13) 0.0427(6) Uani 1 1 d . . .
H76A H 0.9313 0.5559 0.0671 0.064 Uiso 1 1 calc R U .
H76B H 0.8123 0.5032 0.0244 0.064 Uiso 1 1 calc R U .
H76C H 0.8165 0.5739 0.0687 0.064 Uiso 1 1 calc R U .
C77 C 0.6789(2) 0.61998(14) -0.15102(11) 0.0319(5) Uani 1 1 d . . .
C78 C 0.7721(2) 0.68276(17) -0.15700(14) 0.0450(7) Uani 1 1 d . . .
H78A H 0.8431 0.6687 -0.1473 0.068 Uiso 1 1 calc R U .
H78B H 0.7812 0.7235 -0.1244 0.068 Uiso 1 1 calc R U .
H78C H 0.7515 0.6962 -0.2031 0.068 Uiso 1 1 calc R U .
C79 C 0.6616(3) 0.55631(17) -0.20286(13) 0.0453(7) Uani 1 1 d . . .
H79A H 0.6488 0.5717 -0.2483 0.068 Uiso 1 1 calc R U .
H79B H 0.5961 0.5185 -0.2024 0.068 Uiso 1 1 calc R U .
H79C H 0.7290 0.5380 -0.1910 0.068 Uiso 1 1 calc R U .
C80 C 0.5679(2) 0.64270(16) -0.16783(13) 0.0401(6) Uani 1 1 d . . .
H80A H 0.5786 0.6862 -0.1383 0.060 Uiso 1 1 calc R U .
H80B H 0.5088 0.6045 -0.1605 0.060 Uiso 1 1 calc R U .
H80C H 0.5455 0.6519 -0.2154 0.060 Uiso 1 1 calc R U .
C81 C 0.6009(3) 0.1219(2) 0.14771(17) 0.0597(9) Uani 1 1 d . . .
H81A H 0.5629 0.0833 0.1690 0.072 Uiso 1 1 calc R U .
H81B H 0.5968 0.1022 0.1020 0.072 Uiso 1 1 calc R U .
C82 C 0.5445(3) 0.1831(2) 0.1426(2) 0.0770(13) Uani 1 1 d . . .
H82A H 0.5260 0.1967 0.0959 0.092 Uiso 1 1 calc R U .
H82B H 0.4744 0.1698 0.1552 0.092 Uiso 1 1 calc R U .
C83 C 0.6305(3) 0.2433(2) 0.19195(19) 0.0592(9) Uani 1 1 d . . .
H83A H 0.6275 0.2902 0.1754 0.071 Uiso 1 1 calc R U .
H83B H 0.6196 0.2435 0.2372 0.071 Uiso 1 1 calc R U .
C84 C 0.7389(3) 0.22607(16) 0.19385(16) 0.0487(7) Uani 1 1 d . . .
H84A H 0.7642 0.2443 0.1556 0.058 Uiso 1 1 calc R U .
H84B H 0.7985 0.2478 0.2370 0.058 Uiso 1 1 calc R U .
N1 N 0.26325(16) 0.53897(12) 0.59127(10) 0.0324(4) Uani 1 1 d . . .
N2 N 0.15216(15) 0.50933(11) 0.65057(9) 0.0284(4) Uani 1 1 d . . .
N3 N 0.96882(16) 0.83138(10) 0.49659(10) 0.0277(4) Uani 1 1 d . . .
N4 N 0.81321(15) 0.85677(10) 0.44526(10) 0.0277(4) Uani 1 1 d . . .
N5 N 0.87730(15) 0.04285(10) 0.10580(9) 0.0242(4) Uani 1 1 d . . .
N6 N 1.00793(14) -0.00775(10) 0.15235(8) 0.0234(4) Uani 1 1 d . . .
N7 N 0.55778(15) 0.66902(10) 0.03836(9) 0.0249(4) Uani 1 1 d . . .
N8 N 0.66046(15) 0.64143(10) -0.01899(9) 0.0237(4) Uani 1 1 d . . .
P1 P 0.01862(5) 0.47921(3) 0.66093(3) 0.02657(13) Uani 1 1 d . . .
P2 P 0.73372(5) 0.91620(3) 0.41079(3) 0.02665(13) Uani 1 1 d . . .
P3 P 1.10573(5) -0.05676(3) 0.15021(3) 0.02517(13) Uani 1 1 d . . .
P4 P 0.69857(5) 0.58132(3) -0.06789(3) 0.02442(12) Uani 1 1 d . . .
Cl1 Cl -0.00361(6) 0.37896(3) 0.48572(3) 0.04595(17) Uani 1 1 d . . .
Cl2 Cl 1.03036(5) 1.00473(3) 0.39321(3) 0.03685(14) Uani 1 1 d . . .
Cl3 Cl 0.88116(5) -0.11736(3) -0.03215(3) 0.03434(14) Uani 1 1 d . . .
Cl4 Cl 0.37918(5) 0.50170(3) -0.11017(3) 0.03379(13) Uani 1 1 d . . .
Cr1 Cr 0.0000 0.5000 0.5000 0.02302(11) Uani 1 2 d S . P
Cr2 Cr 1.0000 1.0000 0.5000 0.02206(11) Uani 1 2 d S . P
Cr3 Cr 1.0000 0.0000 0.0000 0.02121(11) Uani 1 2 d S . P
Cr4 Cr 0.5000 0.5000 0.0000 0.02188(11) Uani 1 2 d S . P
O1 O 0.71588(17) 0.15038(11) 0.18841(10) 0.0461(5) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
N1 C1 N2 103.94(18) . .
N1 C1 Cr1 133.02(16) . .
N2 C1 Cr1 123.03(15) . .
C3 C2 N1 107.3(2) . .
C3 C2 H2 126.3 . .
N1 C2 H2 126.3 . .
C2 C3 N2 106.5(2) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C5 C4 C9 122.8(2) . .
C5 C4 N1 119.0(2) . .
C9 C4 N1 118.1(3) . .
C4 C5 C6 117.6(3) . .
C4 C5 C10 121.9(3) . .
C6 C5 C10 120.5(3) . .
C7 C6 C5 121.8(3) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C8 C7 C6 118.6(3) . .
C8 C7 C11 120.2(4) . .
C6 C7 C11 121.2(4) . .
C7 C8 C9 122.8(3) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C4 C9 C8 116.3(3) . .
C4 C9 C12 121.9(3) . .
C8 C9 C12 121.7(3) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C16 110.3(2) . .
C15 C13 C14 107.8(2) . .
C16 C13 C14 107.4(2) . .
C15 C13 P1 119.9(2) . .
C16 C13 P1 106.45(19) . .
C14 C13 P1 104.24(17) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20 C17 C18 108.9(2) . .
C20 C17 C19 108.5(2) . .
C18 C17 C19 109.3(2) . .
C20 C17 P1 108.04(16) . .
C18 C17 P1 118.28(19) . .
C19 C17 P1 103.48(17) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 N4 104.75(19) . .
N3 C21 Cr2 131.02(16) . .
N4 C21 Cr2 124.18(15) . .
C23 C22 N3 106.2(2) . .
C23 C22 H22 126.9 . .
N3 C22 H22 126.9 . .
C22 C23 N4 107.4(2) . .
C22 C23 H23 126.3 . .
N4 C23 H23 126.3 . .
C29 C24 C25 122.1(2) . .
C29 C24 N3 119.49(19) . .
C25 C24 N3 118.4(2) . .
C26 C25 C24 117.5(2) . .
C26 C25 C30 120.8(2) . .
C24 C25 C30 121.7(2) . .
C27 C26 C25 122.0(2) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C28 118.9(2) . .
C26 C27 C31 120.5(2) . .
C28 C27 C31 120.7(3) . .
C27 C28 C29 121.5(2) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C24 C29 C28 118.0(2) . .
C24 C29 C32 121.7(2) . .
C28 C29 C32 120.3(2) . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C35 C33 C34 108.4(2) . .
C35 C33 C36 109.9(2) . .
C34 C33 C36 107.8(2) . .
C35 C33 P2 118.6(2) . .
C34 C33 P2 107.11(16) . .
C36 C33 P2 104.50(19) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C40 108.7(2) . .
C38 C37 C39 109.8(2) . .
C40 C37 C39 108.1(2) . .
C38 C37 P2 119.5(2) . .
C40 C37 P2 103.52(17) . .
C39 C37 P2 106.53(19) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N5 C41 N6 104.09(17) . .
N5 C41 Cr3 132.21(14) . .
N6 C41 Cr3 123.55(15) . .
C43 C42 N5 106.5(2) . .
C43 C42 H42 126.7 . .
N5 C42 H42 126.7 . .
C42 C43 N6 107.23(18) . .
C42 C43 H43 126.4 . .
N6 C43 H43 126.4 . .
C49 C44 C45 122.6(2) . .
C49 C44 N5 118.9(2) . .
C45 C44 N5 118.6(2) . .
C46 C45 C44 117.2(2) . .
C46 C45 C50 121.4(2) . .
C44 C45 C50 121.3(2) . .
C47 C46 C45 122.3(2) . .
C47 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
C46 C47 C48 118.4(2) . .
C46 C47 C51 120.9(2) . .
C48 C47 C51 120.6(2) . .
C49 C48 C47 121.6(2) . .
C49 C48 H48 119.2 . .
C47 C48 H48 119.2 . .
C44 C49 C48 117.7(2) . .
C44 C49 C52 121.3(2) . .
C48 C49 C52 121.0(2) . .
C45 C50 H50A 109.5 . .
C45 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C45 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C47 C51 H51A 109.5 . .
C47 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C47 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C56 C53 C54 108.8(2) . .
C56 C53 C55 110.1(2) . .
C54 C53 C55 108.1(2) . .
C56 C53 P3 106.3(2) . .
C54 C53 P3 104.29(16) . .
C55 C53 P3 118.87(17) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C59 109.7(2) . .
C58 C57 C60 108.2(2) . .
C59 C57 C60 108.6(2) . .
C58 C57 P3 118.47(18) . .
C59 C57 P3 104.83(18) . .
C60 C57 P3 106.63(16) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N7 C61 N8 104.47(18) . .
N7 C61 Cr4 131.03(15) . .
N8 C61 Cr4 124.50(15) . .
C63 C62 N7 106.7(2) . .
C63 C62 H62 126.7 . .
N7 C62 H62 126.7 . .
C62 C63 N8 107.26(19) . .
C62 C63 H63 126.4 . .
N8 C63 H63 126.4 . .
C65 C64 C69 122.4(2) . .
C65 C64 N7 118.90(19) . .
C69 C64 N7 118.7(2) . .
C64 C65 C66 117.9(2) . .
C64 C65 C70 121.7(2) . .
C66 C65 C70 120.4(2) . .
C67 C66 C65 121.8(2) . .
C67 C66 H66 119.1 . .
C65 C66 H66 119.1 . .
C66 C67 C68 118.6(2) . .
C66 C67 C71 120.8(2) . .
C68 C67 C71 120.6(2) . .
C67 C68 C69 122.1(2) . .
C67 C68 H68 119.0 . .
C69 C68 H68 119.0 . .
C68 C69 C64 117.3(2) . .
C68 C69 C72 121.3(2) . .
C64 C69 C72 121.4(2) . .
C65 C70 H70A 109.5 . .
C65 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C65 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C67 C71 H71A 109.5 . .
C67 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C67 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 C76 108.6(2) . .
C74 C73 C75 110.5(2) . .
C76 C73 C75 107.3(2) . .
C74 C73 P4 118.12(18) . .
C76 C73 P4 103.65(16) . .
C75 C73 P4 107.94(17) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C78 C77 C79 110.1(2) . .
C78 C77 C80 108.5(2) . .
C79 C77 C80 107.7(2) . .
C78 C77 P4 118.47(17) . .
C79 C77 P4 104.09(18) . .
C80 C77 P4 107.44(16) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O1 C81 C82 107.0(3) . .
O1 C81 H81A 110.3 . .
C82 C81 H81A 110.3 . .
O1 C81 H81B 110.3 . .
C82 C81 H81B 110.3 . .
H81A C81 H81B 108.6 . .
C83 C82 C81 104.5(3) . .
C83 C82 H82A 110.8 . .
C81 C82 H82A 110.8 . .
C83 C82 H82B 110.8 . .
C81 C82 H82B 110.8 . .
H82A C82 H82B 108.9 . .
C84 C83 C82 102.1(3) . .
C84 C83 H83A 111.3 . .
C82 C83 H83A 111.3 . .
C84 C83 H83B 111.3 . .
C82 C83 H83B 111.3 . .
H83A C83 H83B 109.2 . .
O1 C84 C83 106.0(3) . .
O1 C84 H84A 110.5 . .
C83 C84 H84A 110.5 . .
O1 C84 H84B 110.5 . .
C83 C84 H84B 110.5 . .
H84A C84 H84B 108.7 . .
C1 N1 C2 111.51(19) . .
C1 N1 C4 123.57(19) . .
C2 N1 C4 124.9(2) . .
C1 N2 C3 110.72(19) . .
C1 N2 P1 115.84(15) . .
C3 N2 P1 133.36(16) . .
C21 N3 C22 111.59(19) . .
C21 N3 C24 123.03(19) . .
C22 N3 C24 125.37(19) . .
C21 N4 C23 110.08(18) . .
C21 N4 P2 115.67(15) . .
C23 N4 P2 134.00(16) . .
C41 N5 C42 111.76(17) . .
C41 N5 C44 123.61(17) . .
C42 N5 C44 124.60(18) . .
C41 N6 C43 110.39(18) . .
C41 N6 P3 115.98(15) . .
C43 N6 P3 133.31(15) . .
C61 N7 C62 111.35(18) . .
C61 N7 C64 123.54(18) . .
C62 N7 C64 125.10(19) . .
C61 N8 C63 110.26(18) . .
C61 N8 P4 116.11(15) . .
C63 N8 P4 133.38(15) . .
N2 P1 C13 102.46(11) . .
N2 P1 C17 103.16(10) . .
C13 P1 C17 111.34(11) . .
N4 P2 C37 102.76(11) . .
N4 P2 C33 102.69(11) . .
C37 P2 C33 110.97(12) . .
N6 P3 C53 103.09(10) . .
N6 P3 C57 102.25(10) . .
C53 P3 C57 111.03(11) . .
N8 P4 C73 102.06(10) . .
N8 P4 C77 102.49(10) . .
C73 P4 C77 110.58(10) . .
C1 Cr1 C1 180.0 . 2_566
C1 Cr1 Cl1 90.02(6) . 2_566
C1 Cr1 Cl1 89.98(6) 2_566 2_566
C1 Cr1 Cl1 89.98(6) . .
C1 Cr1 Cl1 90.02(6) 2_566 .
Cl1 Cr1 Cl1 180.0 2_566 .
C21 Cr2 C21 180.0 . 2_776
C21 Cr2 Cl2 88.02(6) . 2_776
C21 Cr2 Cl2 91.98(6) 2_776 2_776
C21 Cr2 Cl2 91.98(6) . .
C21 Cr2 Cl2 88.02(6) 2_776 .
Cl2 Cr2 Cl2 180.0 2_776 .
C41 Cr3 C41 180.0 2_755 .
C41 Cr3 Cl3 87.60(6) 2_755 .
C41 Cr3 Cl3 92.40(6) . .
C41 Cr3 Cl3 92.39(6) 2_755 2_755
C41 Cr3 Cl3 87.61(6) . 2_755
Cl3 Cr3 Cl3 180.0 . 2_755
C61 Cr4 C61 180.0 . 2_665
C61 Cr4 Cl4 91.02(6) . .
C61 Cr4 Cl4 88.98(6) 2_665 .
C61 Cr4 Cl4 88.98(6) . 2_665
C61 Cr4 Cl4 91.02(6) 2_665 2_665
Cl4 Cr4 Cl4 180.0 . 2_665
C84 O1 C81 107.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.347(3) .
C1 N2 1.370(3) .
C1 Cr1 2.169(2) .
C2 C3 1.329(4) .
C2 N1 1.390(3) .
C2 H2 0.9500 .
C3 N2 1.401(3) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 C9 1.393(4) .
C4 N1 1.451(3) .
C5 C6 1.400(4) .
C5 C10 1.500(4) .
C6 C7 1.380(5) .
C6 H6 0.9500 .
C7 C8 1.361(5) .
C7 C11 1.517(4) .
C8 C9 1.410(4) .
C8 H8 0.9500 .
C9 C12 1.497(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.528(4) .
C13 C16 1.533(4) .
C13 C14 1.538(4) .
C13 P1 1.878(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C20 1.529(4) .
C17 C18 1.532(3) .
C17 C19 1.542(4) .
C17 P1 1.888(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 N3 1.349(3) .
C21 N4 1.367(3) .
C21 Cr2 2.146(2) .
C22 C23 1.344(3) .
C22 N3 1.396(3) .
C22 H22 0.9500 .
C23 N4 1.400(3) .
C23 H23 0.9500 .
C24 C29 1.384(3) .
C24 C25 1.400(3) .
C24 N3 1.447(3) .
C25 C26 1.386(3) .
C25 C30 1.501(4) .
C26 C27 1.380(4) .
C26 H26 0.9500 .
C27 C28 1.385(4) .
C27 C31 1.513(4) .
C28 C29 1.391(3) .
C28 H28 0.9500 .
C29 C32 1.512(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.534(4) .
C33 C34 1.538(4) .
C33 C36 1.541(4) .
C33 P2 1.888(3) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.526(4) .
C37 C40 1.539(4) .
C37 C39 1.541(4) .
C37 P2 1.887(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N5 1.352(3) .
C41 N6 1.372(3) .
C41 Cr3 2.171(2) .
C42 C43 1.336(3) .
C42 N5 1.396(3) .
C42 H42 0.9500 .
C43 N6 1.401(3) .
C43 H43 0.9500 .
C44 C49 1.392(3) .
C44 C45 1.393(3) .
C44 N5 1.442(3) .
C45 C46 1.393(3) .
C45 C50 1.504(3) .
C46 C47 1.381(4) .
C46 H46 0.9500 .
C47 C48 1.394(4) .
C47 C51 1.509(3) .
C48 C49 1.392(3) .
C48 H48 0.9500 .
C49 C52 1.509(3) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C56 1.528(4) .
C53 C54 1.530(4) .
C53 C55 1.536(4) .
C53 P3 1.876(2) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.532(3) .
C57 C59 1.535(4) .
C57 C60 1.536(4) .
C57 P3 1.885(2) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 N7 1.350(3) .
C61 N8 1.374(3) .
C61 Cr4 2.146(2) .
C62 C63 1.339(3) .
C62 N7 1.398(3) .
C62 H62 0.9500 .
C63 N8 1.397(3) .
C63 H63 0.9500 .
C64 C65 1.390(3) .
C64 C69 1.399(3) .
C64 N7 1.438(3) .
C65 C66 1.392(3) .
C65 C70 1.510(3) .
C66 C67 1.386(3) .
C66 H66 0.9500 .
C67 C68 1.388(4) .
C67 C71 1.511(3) .
C68 C69 1.392(3) .
C68 H68 0.9500 .
C69 C72 1.506(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.520(4) .
C73 C76 1.541(3) .
C73 C75 1.544(3) .
C73 P4 1.882(2) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C78 1.531(4) .
C77 C79 1.534(4) .
C77 C80 1.537(3) .
C77 P4 1.882(2) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 O1 1.429(4) .
C81 C82 1.522(5) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.504(6) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.496(4) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 O1 1.421(4) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
N2 P1 1.7553(19) .
N4 P2 1.7547(19) .
N6 P3 1.7535(19) .
N8 P4 1.7581(19) .
Cl1 Cr1 2.3432(6) .
Cl2 Cr2 2.3616(6) .
Cl3 Cr3 2.3666(6) .
Cl4 Cr4 2.3632(5) .
Cr1 C1 2.169(2) 2_566
Cr1 Cl1 2.3432(6) 2_566
Cr2 C21 2.146(2) 2_776
Cr2 Cl2 2.3616(6) 2_776
Cr3 C41 2.171(2) 2_755
Cr3 Cl3 2.3667(6) 2_755
Cr4 C61 2.146(2) 2_665
Cr4 Cl4 2.3632(5) 2_665
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
N1 C2 C3 N2 -0.2(3)
C9 C4 C5 C6 -1.6(4)
N1 C4 C5 C6 178.7(2)
C9 C4 C5 C10 179.9(3)
N1 C4 C5 C10 0.2(4)
C4 C5 C6 C7 0.2(4)
C10 C5 C6 C7 178.8(3)
C5 C6 C7 C8 0.7(5)
C5 C6 C7 C11 -178.7(3)
C6 C7 C8 C9 -0.4(5)
C11 C7 C8 C9 179.0(3)
C5 C4 C9 C8 1.8(4)
N1 C4 C9 C8 -178.5(2)
C5 C4 C9 C12 -177.7(3)
N1 C4 C9 C12 2.0(4)
C7 C8 C9 C4 -0.8(4)
C7 C8 C9 C12 178.8(3)
N3 C22 C23 N4 -0.3(3)
C29 C24 C25 C26 2.9(4)
N3 C24 C25 C26 -176.0(2)
C29 C24 C25 C30 -176.6(2)
N3 C24 C25 C30 4.5(4)
C24 C25 C26 C27 -1.5(4)
C30 C25 C26 C27 178.0(3)
C25 C26 C27 C28 0.2(4)
C25 C26 C27 C31 -178.3(3)
C26 C27 C28 C29 -0.1(4)
C31 C27 C28 C29 178.4(3)
C25 C24 C29 C28 -2.8(4)
N3 C24 C29 C28 176.0(2)
C25 C24 C29 C32 176.5(2)
N3 C24 C29 C32 -4.6(4)
C27 C28 C29 C24 1.4(4)
C27 C28 C29 C32 -178.0(2)
N5 C42 C43 N6 0.0(3)
C49 C44 C45 C46 2.5(3)
N5 C44 C45 C46 -178.0(2)
C49 C44 C45 C50 -177.1(2)
N5 C44 C45 C50 2.4(3)
C44 C45 C46 C47 0.1(4)
C50 C45 C46 C47 179.7(2)
C45 C46 C47 C48 -1.9(4)
C45 C46 C47 C51 178.9(2)
C46 C47 C48 C49 1.2(4)
C51 C47 C48 C49 -179.6(2)
C45 C44 C49 C48 -3.1(3)
N5 C44 C49 C48 177.4(2)
C45 C44 C49 C52 177.1(2)
N5 C44 C49 C52 -2.3(3)
C47 C48 C49 C44 1.2(3)
C47 C48 C49 C52 -179.1(2)
N7 C62 C63 N8 -0.1(3)
C69 C64 C65 C66 -0.8(4)
N7 C64 C65 C66 178.5(2)
C69 C64 C65 C70 177.7(2)
N7 C64 C65 C70 -3.0(3)
C64 C65 C66 C67 0.2(4)
C70 C65 C66 C67 -178.3(2)
C65 C66 C67 C68 0.2(4)
C65 C66 C67 C71 179.4(2)
C66 C67 C68 C69 -0.1(4)
C71 C67 C68 C69 -179.3(2)
C67 C68 C69 C64 -0.4(4)
C67 C68 C69 C72 179.9(2)
C65 C64 C69 C68 0.9(3)
N7 C64 C69 C68 -178.4(2)
C65 C64 C69 C72 -179.4(2)
N7 C64 C69 C72 1.3(3)
O1 C81 C82 C83 -8.8(4)
C81 C82 C83 C84 26.6(4)
C82 C83 C84 O1 -36.1(3)
N2 C1 N1 C2 0.7(3)
Cr1 C1 N1 C2 -178.7(2)
N2 C1 N1 C4 179.3(2)
Cr1 C1 N1 C4 -0.1(4)
C3 C2 N1 C1 -0.3(3)
C3 C2 N1 C4 -178.9(3)
C5 C4 N1 C1 -90.1(3)
C9 C4 N1 C1 90.2(3)
C5 C4 N1 C2 88.3(3)
C9 C4 N1 C2 -91.4(3)
N1 C1 N2 C3 -0.8(3)
Cr1 C1 N2 C3 178.67(18)
N1 C1 N2 P1 -177.95(16)
Cr1 C1 N2 P1 1.5(3)
C2 C3 N2 C1 0.6(3)
C2 C3 N2 P1 177.1(2)
N4 C21 N3 C22 0.7(3)
Cr2 C21 N3 C22 178.18(17)
N4 C21 N3 C24 -179.2(2)
Cr2 C21 N3 C24 -1.7(3)
C23 C22 N3 C21 -0.3(3)
C23 C22 N3 C24 179.6(2)
C29 C24 N3 C21 -83.0(3)
C25 C24 N3 C21 95.9(3)
C29 C24 N3 C22 97.1(3)
C25 C24 N3 C22 -84.0(3)
N3 C21 N4 C23 -0.9(3)
Cr2 C21 N4 C23 -178.57(17)
N3 C21 N4 P2 -176.00(15)
Cr2 C21 N4 P2 6.3(2)
C22 C23 N4 C21 0.7(3)
C22 C23 N4 P2 174.6(2)
N6 C41 N5 C42 -0.2(2)
Cr3 C41 N5 C42 -175.93(16)
N6 C41 N5 C44 -178.42(19)
Cr3 C41 N5 C44 5.9(3)
C43 C42 N5 C41 0.2(3)
C43 C42 N5 C44 178.3(2)
C49 C44 N5 C41 -97.9(3)
C45 C44 N5 C41 82.7(3)
C49 C44 N5 C42 84.2(3)
C45 C44 N5 C42 -95.3(3)
N5 C41 N6 C43 0.2(2)
Cr3 C41 N6 C43 176.41(15)
N5 C41 N6 P3 174.67(14)
Cr3 C41 N6 P3 -9.2(2)
C42 C43 N6 C41 -0.1(3)
C42 C43 N6 P3 -173.27(18)
N8 C61 N7 C62 0.8(2)
Cr4 C61 N7 C62 179.96(16)
N8 C61 N7 C64 -179.74(18)
Cr4 C61 N7 C64 -0.6(3)
C63 C62 N7 C61 -0.4(3)
C63 C62 N7 C64 -179.9(2)
C65 C64 N7 C61 -82.8(3)
C69 C64 N7 C61 96.5(3)
C65 C64 N7 C62 96.6(3)
C69 C64 N7 C62 -84.1(3)
N7 C61 N8 C63 -0.9(2)
Cr4 C61 N8 C63 179.91(15)
N7 C61 N8 P4 -175.85(13)
Cr4 C61 N8 P4 4.9(2)
C62 C63 N8 C61 0.6(3)
C62 C63 N8 P4 174.43(18)
C1 N2 P1 C13 -122.55(18)
C3 N2 P1 C13 61.1(3)
C1 N2 P1 C17 121.71(18)
C3 N2 P1 C17 -54.7(3)
C15 C13 P1 N2 -52.4(2)
C16 C13 P1 N2 -178.36(19)
C14 C13 P1 N2 68.3(2)
C15 C13 P1 C17 57.2(2)
C16 C13 P1 C17 -68.7(2)
C14 C13 P1 C17 177.92(18)
C20 C17 P1 N2 -38.6(2)
C18 C17 P1 N2 85.6(2)
C19 C17 P1 N2 -153.44(17)
C20 C17 P1 C13 -147.78(18)
C18 C17 P1 C13 -23.6(2)
C19 C17 P1 C13 97.34(19)
C21 N4 P2 C37 -124.86(18)
C23 N4 P2 C37 61.5(3)
C21 N4 P2 C33 119.86(18)
C23 N4 P2 C33 -53.7(3)
C38 C37 P2 N4 -46.9(2)
C40 C37 P2 N4 74.2(2)
C39 C37 P2 N4 -171.95(19)
C38 C37 P2 C33 62.3(2)
C40 C37 P2 C33 -176.66(19)
C39 C37 P2 C33 -62.8(2)
C35 C33 P2 N4 81.3(2)
C34 C33 P2 N4 -41.7(2)
C36 C33 P2 N4 -155.89(18)
C35 C33 P2 C37 -27.9(3)
C34 C33 P2 C37 -150.88(19)
C36 C33 P2 C37 94.9(2)
C41 N6 P3 C53 125.86(16)
C43 N6 P3 C53 -61.3(2)
C41 N6 P3 C57 -118.83(16)
C43 N6 P3 C57 54.0(2)
C56 C53 P3 N6 172.01(18)
C54 C53 P3 N6 -73.1(2)
C55 C53 P3 N6 47.3(2)
C56 C53 P3 C57 63.2(2)
C54 C53 P3 C57 178.06(19)
C55 C53 P3 C57 -61.6(2)
C58 C57 P3 N6 -77.3(2)
C59 C57 P3 N6 160.02(17)
C60 C57 P3 N6 44.96(19)
C58 C57 P3 C53 32.1(2)
C59 C57 P3 C53 -90.60(19)
C60 C57 P3 C53 154.34(17)
C61 N8 P4 C73 -121.43(16)
C63 N8 P4 C73 65.0(2)
C61 N8 P4 C77 124.02(16)
C63 N8 P4 C77 -49.5(2)
C74 C73 P4 N8 -42.1(2)
C76 C73 P4 N8 78.03(19)
C75 C73 P4 N8 -168.35(17)
C74 C73 P4 C77 66.3(2)
C76 C73 P4 C77 -173.53(18)
C75 C73 P4 C77 -59.9(2)
C78 C77 P4 N8 80.5(2)
C79 C77 P4 N8 -156.83(16)
C80 C77 P4 N8 -42.8(2)
C78 C77 P4 C73 -27.6(3)
C79 C77 P4 C73 95.01(18)
C80 C77 P4 C73 -150.98(18)
C83 C84 O1 C81 31.8(3)
C82 C81 O1 C84 -14.0(4)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.291 0.259 0.335 150.8 37.2
2 0.307 0.785 0.331 21.9 5.8
3 0.433 0.427 0.713 7.0 1.0
4 0.708 0.741 0.665 150.8 37.4
5 0.567 0.573 0.287 7.0 1.1
6 0.692 0.214 0.669 21.8 5.7
