#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/19/2221900.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_2221900
loop_
_publ_author_name
'Etemadi, Bijan'
'Kia, Reza'
'Asadi, Mozaffar'
'Mohammadi, Kh.'
_publ_section_title
;[5,10,15,20-Tetrakis(4-chlorophenyl)porphyrinato]bis(tributylphosphine)cobalt(III)
 perchlorate
;
_journal_coeditor_code           AT2788
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m698
_journal_page_last               m699
_journal_paper_doi               10.1107/S1600536809019163
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C44 H24 Cl4 N4) (C12 H27 P1)2] Cl O4'
_chemical_formula_moiety         'C68 H78 Cl4 Co N4 P2 +, Cl O4 -'
_chemical_formula_sum            'C68 H78 Cl5 Co N4 O4 P2'
_chemical_formula_weight         1313.46
_chemical_name_systematic
'[5,10,15,20-Tetrakis(4-chlorophenyl)porphyrinato]bis(tributylphosphine)cobalt(III) perchlorate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.542(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4803(5)
_cell_length_b                   21.8192(8)
_cell_length_c                   24.0902(10)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.13
_cell_volume                     6469.2(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17260
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         17260
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+9.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                13604
_reflns_number_total             17260
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2788.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221900
_cod_database_fobs_code          2221900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_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
Co Co1 0.38297(3) 0.731732(17) 0.918800(14) 0.01758(9) Uani d . 1 . .
Cl Cl1 -0.04116(9) 0.89313(5) 0.59051(4) 0.0456(2) Uani d . 1 . .
Cl Cl2 0.95841(7) 0.62065(5) 0.72825(4) 0.0405(2) Uani d . 1 . .
Cl Cl3 0.83243(8) 0.62163(5) 1.25879(4) 0.0479(2) Uani d . 1 . .
Cl Cl4 -0.21035(7) 0.85554(4) 1.08795(4) 0.03853(19) Uani d . 1 . .
P P1 0.45653(6) 0.82911(3) 0.94063(3) 0.02090(14) Uani d . 1 . .
P P2 0.31178(6) 0.63377(3) 0.89761(3) 0.02301(15) Uani d . 1 . .
N N1 0.4121(2) 0.74303(11) 0.84075(9) 0.0209(4) Uani d . 1 . .
N N2 0.52919(19) 0.69466(11) 0.94034(9) 0.0201(4) Uani d . 1 . .
N N3 0.35557(19) 0.72185(11) 0.99768(9) 0.0196(4) Uani d . 1 . .
N N4 0.23561(19) 0.76654(11) 0.89676(9) 0.0195(4) Uani d . 1 . .
C C1 0.2392(2) 0.79044(13) 0.79671(11) 0.0226(5) Uani d . 1 . .
C C2 0.3451(2) 0.77074(14) 0.79673(11) 0.0231(5) Uani d . 1 . .
C C3 0.3958(3) 0.77163(16) 0.74726(12) 0.0294(6) Uani d . 1 . .
H H3 0.3667 0.7890 0.7118 0.035 Uiso calc R 1 . .
C C4 0.4931(3) 0.74300(16) 0.76082(12) 0.0288(6) Uani d . 1 . .
H H4 0.5448 0.7360 0.7367 0.035 Uiso calc R 1 . .
C C5 0.5027(2) 0.72517(14) 0.81919(11) 0.0235(5) Uani d . 1 . .
C C6 0.5919(2) 0.69390(13) 0.84806(11) 0.0220(5) Uani d . 1 . .
C C7 0.6031(2) 0.68083(13) 0.90556(11) 0.0219(5) Uani d . 1 . .
C C8 0.6994(2) 0.65403(14) 0.93724(11) 0.0240(5) Uani d . 1 . .
H H8 0.7610 0.6396 0.9227 0.029 Uiso calc R 1 . .
C C9 0.6855(2) 0.65337(14) 0.99187(11) 0.0238(5) Uani d . 1 . .
H H9 0.7361 0.6391 1.0230 0.029 Uiso calc R 1 . .
C C10 0.5798(2) 0.67833(13) 0.99367(11) 0.0211(5) Uani d . 1 . .
C C11 0.5342(2) 0.68264(13) 1.04294(11) 0.0205(5) Uani d . 1 . .
C C12 0.4285(2) 0.70203(13) 1.04315(10) 0.0210(5) Uani d . 1 . .
C C13 0.3801(3) 0.70369(16) 1.09331(12) 0.0282(6) Uani d . 1 . .
H H13 0.4138 0.6920 1.1301 0.034 Uiso calc R 1 . .
C C14 0.2774(3) 0.72507(15) 1.07818(12) 0.0276(6) Uani d . 1 . .
H H14 0.2251 0.7309 1.1022 0.033 Uiso calc R 1 . .
C C15 0.2627(2) 0.73723(13) 1.01848(11) 0.0220(5) Uani d . 1 . .
C C16 0.1684(2) 0.76223(13) 0.98752(11) 0.0218(5) Uani d . 1 . .
C C17 0.1572(2) 0.77464(13) 0.93003(11) 0.0217(5) Uani d . 1 . .
C C18 0.0608(2) 0.80118(14) 0.89788(12) 0.0254(6) Uani d . 1 . .
H H18 -0.0043 0.8113 0.9114 0.031 Uiso calc R 1 . .
C C19 0.0805(2) 0.80901(14) 0.84491(12) 0.0252(6) Uani d . 1 . .
H H19 0.0318 0.8256 0.8141 0.030 Uiso calc R 1 . .
C C20 0.1890(2) 0.78753(13) 0.84395(11) 0.0222(5) Uani d . 1 . .
C C21 0.1737(2) 0.81530(14) 0.74356(11) 0.0239(5) Uani d . 1 . .
C C22 0.1873(3) 0.87534(16) 0.72700(14) 0.0340(7) Uani d . 1 . .
H H22 0.2418 0.9004 0.7480 0.041 Uiso calc R 1 . .
C C23 0.1211(3) 0.89881(17) 0.67964(14) 0.0383(8) Uani d . 1 . .
H H23 0.1297 0.9400 0.6685 0.046 Uiso calc R 1 . .
C C24 0.0437(3) 0.86243(16) 0.64923(12) 0.0309(6) Uani d . 1 . .
C C25 0.0300(3) 0.80183(16) 0.66358(13) 0.0330(7) Uani d . 1 . .
H H25 -0.0229 0.7767 0.6415 0.040 Uiso calc R 1 . .
C C26 0.0961(3) 0.77879(15) 0.71129(12) 0.0295(6) Uani d . 1 . .
H H26 0.0879 0.7373 0.7219 0.035 Uiso calc R 1 . .
C C27 0.6818(2) 0.67604(14) 0.81741(11) 0.0236(5) Uani d . 1 . .
C C28 0.7724(3) 0.71387(16) 0.81846(14) 0.0321(7) Uani d . 1 . .
H H28 0.7760 0.7515 0.8385 0.038 Uiso calc R 1 . .
C C29 0.8572(3) 0.69741(17) 0.79075(14) 0.0333(7) Uani d . 1 . .
H H29 0.9187 0.7233 0.7917 0.040 Uiso calc R 1 . .
C C30 0.8499(3) 0.64217(16) 0.76158(12) 0.0280(6) Uani d . 1 . .
C C31 0.7617(3) 0.60412(16) 0.75925(12) 0.0290(6) Uani d . 1 . .
H H31 0.7584 0.5667 0.7389 0.035 Uiso calc R 1 . .
C C32 0.6768(2) 0.62110(15) 0.78725(12) 0.0262(6) Uani d . 1 . .
H H32 0.6153 0.5951 0.7858 0.031 Uiso calc R 1 . .
C C33 0.6057(2) 0.66694(14) 1.09760(11) 0.0221(5) Uani d . 1 . .
C C34 0.6741(3) 0.71086(17) 1.12511(15) 0.0411(9) Uani d . 1 . .
H H34 0.6733 0.7510 1.1098 0.049 Uiso calc R 1 . .
C C35 0.7442(4) 0.69763(19) 1.17488(16) 0.0474(10) Uani d . 1 . .
H H35 0.7913 0.7283 1.1933 0.057 Uiso calc R 1 . .
C C36 0.7443(3) 0.63962(16) 1.19687(12) 0.0294(6) Uani d . 1 . .
C C37 0.6747(4) 0.59564(18) 1.17145(16) 0.0482(11) Uani d . 1 . .
H H37 0.6738 0.5560 1.1876 0.058 Uiso calc R 1 . .
C C38 0.6054(4) 0.60970(17) 1.12173(16) 0.0495(11) Uani d . 1 . .
H H38 0.5569 0.5793 1.1041 0.059 Uiso calc R 1 . .
C C39 0.0766(2) 0.78129(14) 1.01628(11) 0.0229(5) Uani d . 1 . .
C C40 -0.0219(3) 0.74974(15) 1.00936(14) 0.0300(6) Uani d . 1 . .
H H40 -0.0289 0.7122 0.9891 0.036 Uiso calc R 1 . .
C C41 -0.1099(3) 0.77219(15) 1.03159(14) 0.0309(6) Uani d . 1 . .
H H41 -0.1768 0.7505 1.0263 0.037 Uiso calc R 1 . .
C C42 -0.0991(3) 0.82624(15) 1.06139(13) 0.0284(6) Uani d . 1 . .
C C43 -0.0030(3) 0.85783(18) 1.07029(16) 0.0388(8) Uani d . 1 . .
H H43 0.0037 0.8946 1.0917 0.047 Uiso calc R 1 . .
C C44 0.0850(3) 0.83526(17) 1.04756(15) 0.0350(7) Uani d . 1 . .
H H44 0.1517 0.8571 1.0535 0.042 Uiso calc R 1 . .
C C45 0.4623(3) 0.84880(14) 1.01521(12) 0.0288(6) Uani d . 1 . .
H H45A 0.3881 0.8440 1.0241 0.035 Uiso calc R 1 . .
H H45B 0.5087 0.8179 1.0377 0.035 Uiso calc R 1 . .
C C46 0.5035(3) 0.91218(14) 1.03605(13) 0.0297(6) Uani d . 1 . .
H H46A 0.4737 0.9435 1.0079 0.036 Uiso calc R 1 . .
H H46B 0.5837 0.9132 1.0400 0.036 Uiso calc R 1 . .
C C47 0.4697(3) 0.92759(17) 1.09295(15) 0.0365(7) Uani d . 1 . .
H H47A 0.4951 0.9695 1.1041 0.044 Uiso calc R 1 . .
H H47B 0.3894 0.9276 1.0883 0.044 Uiso calc R 1 . .
C C48 0.5142(4) 0.8835(2) 1.14015(14) 0.0439(9) Uani d . 1 . .
H H48A 0.5934 0.8811 1.1435 0.066 Uiso calc R 1 . .
H H48B 0.4826 0.8428 1.1317 0.066 Uiso calc R 1 . .
H H48C 0.4952 0.8984 1.1757 0.066 Uiso calc R 1 . .
C C49 0.3864(3) 0.89276(14) 0.90078(13) 0.0272(6) Uani d . 1 . .
H H49A 0.4382 0.9272 0.9017 0.033 Uiso calc R 1 . .
H H49B 0.3664 0.8797 0.8610 0.033 Uiso calc R 1 . .
C C50 0.2849(3) 0.91642(15) 0.92055(15) 0.0316(7) Uani d . 1 A .
H H50A 0.3052 0.9349 0.9584 0.038 Uiso calc R 1 . .
H H50B 0.2355 0.8816 0.9239 0.038 Uiso calc R 1 . .
C C51 0.2249(3) 0.96417(19) 0.88043(18) 0.0437(9) Uani d D 1 . .
H H51A 0.2712 1.0011 0.8813 0.052 Uiso calc PR 0.70(7) A 1
H H51B 0.2147 0.9475 0.8417 0.052 Uiso calc PR 0.70(7) A 1
H H51C 0.1923 0.9457 0.8455 0.052 Uiso d PR 0.30(7) A 2
H H51D 0.2734 0.9961 0.8728 0.052 Uiso d PR 0.30(7) A 2
C C52B 0.130(3) 0.986(3) 0.908(2) 0.058(4) Uani d PD 0.30(7) A 2
H H52A 0.0751 1.0060 0.8802 0.087 Uiso calc PR 0.30(7) A 2
H H52B 0.1568 1.0160 0.9381 0.087 Uiso calc PR 0.30(7) A 2
H H52C 0.0975 0.9514 0.9250 0.087 Uiso calc PR 0.30(7) A 2
C C52A 0.1146(13) 0.9831(10) 0.8938(13) 0.058(4) Uani d PD 0.70(7) A 1
H H52D 0.0656 0.9477 0.8893 0.087 Uiso calc PR 0.70(7) A 1
H H52E 0.0841 1.0157 0.8680 0.087 Uiso calc PR 0.70(7) A 1
H H52F 0.1232 0.9980 0.9327 0.087 Uiso calc PR 0.70(7) A 1
C C53 0.5958(3) 0.83288(15) 0.92532(16) 0.0324(7) Uani d . 1 . .
H H53A 0.6404 0.8039 0.9511 0.039 Uiso calc R 1 . .
H H53B 0.5940 0.8171 0.8866 0.039 Uiso calc R 1 . .
C C54 0.6553(3) 0.89337(17) 0.92935(16) 0.0353(7) Uani d . 1 B .
H H54A 0.6093 0.9242 0.9066 0.042 Uiso calc R 1 . .
H H54B 0.6672 0.9074 0.9690 0.042 Uiso calc R 1 . .
C C55 0.7632(3) 0.88982(19) 0.90940(19) 0.0447(9) Uani d D 1 . .
H H55A 0.7529 0.8686 0.8726 0.054 Uiso calc PR 0.66(2) B 1
H H55B 0.8133 0.8646 0.9364 0.054 Uiso calc PR 0.66(2) B 1
H H55C 0.7519 0.8858 0.8692 0.054 Uiso d PR 0.34(2) B 2
H H55D 0.8025 0.8545 0.9255 0.054 Uiso d PR 0.34(2) B 2
C C56A 0.8163(8) 0.9517(4) 0.9031(6) 0.061(2) Uani d PD 0.66(2) B 1
H H56A 0.7713 0.9754 0.8735 0.092 Uiso calc PR 0.66(2) B 1
H H56B 0.8885 0.9454 0.8931 0.092 Uiso calc PR 0.66(2) B 1
H H56C 0.8234 0.9741 0.9388 0.092 Uiso calc PR 0.66(2) B 1
C C56B 0.8325(18) 0.9471(8) 0.9283(10) 0.061(2) Uani d PD 0.34(2) B 2
H H56D 0.7847 0.9825 0.9295 0.092 Uiso calc PR 0.34(2) B 2
H H56E 0.8822 0.9550 0.9017 0.092 Uiso calc PR 0.34(2) B 2
H H56F 0.8745 0.9400 0.9659 0.092 Uiso calc PR 0.34(2) B 2
C C57 0.3621(3) 0.57427(15) 0.95002(13) 0.0296(6) Uani d . 1 . .
H H57A 0.3564 0.5341 0.9306 0.036 Uiso calc R 1 . .
H H57B 0.4402 0.5821 0.9635 0.036 Uiso calc R 1 . .
C C58 0.3052(3) 0.56885(16) 1.00171(13) 0.0328(7) Uani d . 1 . .
H H58A 0.3136 0.6078 1.0231 0.039 Uiso calc R 1 . .
H H58B 0.2266 0.5616 0.9892 0.039 Uiso calc R 1 . .
C C59 0.3534(4) 0.51626(18) 1.03979(15) 0.0449(9) Uani d . 1 . .
H H59A 0.3389 0.4769 1.0195 0.054 Uiso calc R 1 . .
H H59B 0.4332 0.5215 1.0493 0.054 Uiso calc R 1 . .
C C60 0.3047(4) 0.5144(2) 1.09388(16) 0.0535(12) Uani d . 1 . .
H H60A 0.2255 0.5107 1.0844 0.080 Uiso calc R 1 . .
H H60B 0.3232 0.5523 1.1152 0.080 Uiso calc R 1 . .
H H60C 0.3341 0.4792 1.1167 0.080 Uiso calc R 1 . .
C C61 0.1631(2) 0.63131(14) 0.89282(12) 0.0255(6) Uani d . 1 . .
H H61A 0.1452 0.6434 0.9298 0.031 Uiso calc R 1 . .
H H61B 0.1311 0.6625 0.8651 0.031 Uiso calc R 1 . .
C C62 0.1079(3) 0.56971(16) 0.87610(14) 0.0321(7) Uani d . 1 . .
H H62A 0.1490 0.5365 0.8981 0.039 Uiso calc R 1 . .
H H62B 0.1089 0.5619 0.8357 0.039 Uiso calc R 1 . .
C C63 -0.0109(3) 0.56917(18) 0.88682(14) 0.0363(7) Uani d . 1 . .
H H63A -0.0486 0.6062 0.8696 0.044 Uiso calc R 1 . .
H H63B -0.0485 0.5329 0.8682 0.044 Uiso calc R 1 . .
C C64 -0.0188(3) 0.56764(19) 0.94888(15) 0.0396(8) Uani d . 1 . .
H H64A 0.0151 0.6045 0.9672 0.059 Uiso calc R 1 . .
H H64B 0.0187 0.5312 0.9662 0.059 Uiso calc R 1 . .
H H64C -0.0954 0.5662 0.9533 0.059 Uiso calc R 1 . .
C C65 0.3362(3) 0.59678(15) 0.83241(13) 0.0302(6) Uani d . 1 . .
H H65A 0.4153 0.5977 0.8318 0.036 Uiso calc R 1 . .
H H65B 0.3146 0.5532 0.8337 0.036 Uiso calc R 1 . .
C C66 0.2784(3) 0.62395(16) 0.77757(13) 0.0347(7) Uani d . 1 . .
H H66A 0.2062 0.6391 0.7831 0.042 Uiso calc R 1 . .
H H66B 0.3206 0.6595 0.7675 0.042 Uiso calc R 1 . .
C C67 0.2639(4) 0.5789(2) 0.72945(16) 0.0545(12) Uani d . 1 . .
H H67A 0.2123 0.5465 0.7367 0.065 Uiso calc R 1 . .
H H67B 0.3345 0.5591 0.7274 0.065 Uiso calc R 1 . .
C C68 0.2215(4) 0.6094(2) 0.67360(15) 0.0514(11) Uani d . 1 . .
H H68A 0.2755 0.6386 0.6645 0.077 Uiso calc R 1 . .
H H68B 0.1537 0.6311 0.6762 0.077 Uiso calc R 1 . .
H H68C 0.2078 0.5782 0.6440 0.077 Uiso calc R 1 . .
Cl Cl5 0.52807(8) 0.45849(4) 0.74529(4) 0.0444(2) Uani d . 1 . .
O O1 0.4951(3) 0.50384(14) 0.78197(15) 0.0561(8) Uani d . 1 . .
O O2 0.5615(4) 0.40497(17) 0.7797(2) 0.0828(13) Uani d . 1 . .
O O3 0.6197(3) 0.48022(15) 0.72168(15) 0.0553(8) Uani d . 1 . .
O O4 0.4411(3) 0.4444(3) 0.70195(19) 0.0988(17) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N4 Co1 N2 . . 178.50(10) y
N4 Co1 N1 . . 90.36(10) y
N2 Co1 N1 . . 89.63(10) y
N4 Co1 N3 . . 89.92(9) y
N2 Co1 N3 . . 90.13(9) y
N1 Co1 N3 . . 178.85(10) y
N4 Co1 P2 . . 89.41(7) y
N2 Co1 P2 . . 89.09(7) y
N1 Co1 P2 . . 91.68(7) y
N3 Co1 P2 . . 89.44(7) y
N4 Co1 P1 . . 91.40(7) y
N2 Co1 P1 . . 90.10(7) y
N1 Co1 P1 . . 88.48(7) y
N3 Co1 P1 . . 90.39(7) y
P2 Co1 P1 . . 179.18(3) y
C49 P1 C45 . . 105.88(15) ?
C49 P1 C53 . . 104.33(15) ?
C45 P1 C53 . . 107.52(16) ?
C49 P1 Co1 . . 115.86(11) ?
C45 P1 Co1 . . 112.48(10) ?
C53 P1 Co1 . . 110.16(11) ?
C65 P2 C61 . . 104.00(15) ?
C65 P2 C57 . . 100.97(15) ?
C61 P2 C57 . . 104.32(15) ?
C65 P2 Co1 . . 118.53(11) ?
C61 P2 Co1 . . 112.51(10) ?
C57 P2 Co1 . . 114.80(11) ?
C5 N1 C2 . . 105.4(2) ?
C5 N1 Co1 . . 127.74(19) ?
C2 N1 Co1 . . 126.86(19) ?
C7 N2 C10 . . 105.1(2) ?
C7 N2 Co1 . . 127.51(18) ?
C10 N2 Co1 . . 127.38(19) ?
C12 N3 C15 . . 105.8(2) ?
C12 N3 Co1 . . 126.70(19) ?
C15 N3 Co1 . . 127.35(18) ?
C17 N4 C20 . . 105.2(2) ?
C17 N4 Co1 . . 127.75(18) ?
C20 N4 Co1 . . 127.07(19) ?
C20 C1 C2 . . 123.0(3) ?
C20 C1 C21 . . 117.3(3) ?
C2 C1 C21 . . 119.7(2) ?
N1 C2 C1 . . 126.3(2) ?
N1 C2 C3 . . 110.4(3) ?
C1 C2 C3 . . 123.0(3) ?
C4 C3 C2 . . 107.1(3) ?
C4 C3 H3 . . 126.5 ?
C2 C3 H3 . . 126.5 ?
C3 C4 C5 . . 106.5(3) ?
C3 C4 H4 . . 126.7 ?
C5 C4 H4 . . 126.7 ?
N1 C5 C6 . . 126.2(2) ?
N1 C5 C4 . . 110.5(3) ?
C6 C5 C4 . . 123.3(3) ?
C5 C6 C7 . . 122.4(3) ?
C5 C6 C27 . . 119.1(2) ?
C7 C6 C27 . . 118.5(3) ?
N2 C7 C6 . . 126.2(3) ?
N2 C7 C8 . . 110.6(2) ?
C6 C7 C8 . . 123.1(3) ?
C9 C8 C7 . . 106.8(3) ?
C9 C8 H8 . . 126.6 ?
C7 C8 H8 . . 126.6 ?
C8 C9 C10 . . 107.0(2) ?
C8 C9 H9 . . 126.5 ?
C10 C9 H9 . . 126.5 ?
N2 C10 C11 . . 125.7(3) ?
N2 C10 C9 . . 110.5(2) ?
C11 C10 C9 . . 123.7(2) ?
C12 C11 C10 . . 122.9(2) ?
C12 C11 C33 . . 119.6(2) ?
C10 C11 C33 . . 117.5(3) ?
N3 C12 C11 . . 126.8(2) ?
N3 C12 C13 . . 110.3(3) ?
C11 C12 C13 . . 122.9(2) ?
C14 C13 C12 . . 107.0(2) ?
C14 C13 H13 . . 126.5 ?
C12 C13 H13 . . 126.5 ?
C13 C14 C15 . . 106.8(3) ?
C13 C14 H14 . . 126.6 ?
C15 C14 H14 . . 126.6 ?
N3 C15 C16 . . 125.9(2) ?
N3 C15 C14 . . 110.0(2) ?
C16 C15 C14 . . 124.1(3) ?
C17 C16 C15 . . 122.9(3) ?
C17 C16 C39 . . 116.6(3) ?
C15 C16 C39 . . 120.3(2) ?
N4 C17 C16 . . 126.2(3) ?
N4 C17 C18 . . 110.5(2) ?
C16 C17 C18 . . 123.3(3) ?
C19 C18 C17 . . 107.0(3) ?
C19 C18 H18 . . 126.5 ?
C17 C18 H18 . . 126.5 ?
C18 C19 C20 . . 107.1(3) ?
C18 C19 H19 . . 126.5 ?
C20 C19 H19 . . 126.5 ?
N4 C20 C1 . . 126.1(3) ?
N4 C20 C19 . . 110.3(2) ?
C1 C20 C19 . . 123.6(3) ?
C22 C21 C26 . . 119.2(3) ?
C22 C21 C1 . . 120.7(3) ?
C26 C21 C1 . . 120.1(3) ?
C21 C22 C23 . . 119.9(3) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C24 C23 C22 . . 119.8(3) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 121.8(3) ?
C23 C24 Cl1 . . 119.3(3) ?
C25 C24 Cl1 . . 118.9(3) ?
C24 C25 C26 . . 118.0(3) ?
C24 C25 H25 . . 121.0 ?
C26 C25 H25 . . 121.0 ?
C21 C26 C25 . . 121.2(3) ?
C21 C26 H26 . . 119.4 ?
C25 C26 H26 . . 119.4 ?
C28 C27 C32 . . 118.9(3) ?
C28 C27 C6 . . 120.6(3) ?
C32 C27 C6 . . 120.5(3) ?
C29 C28 C27 . . 121.2(3) ?
C29 C28 H28 . . 119.4 ?
C27 C28 H28 . . 119.4 ?
C28 C29 C30 . . 118.4(3) ?
C28 C29 H29 . . 120.8 ?
C30 C29 H29 . . 120.8 ?
C31 C30 C29 . . 122.0(3) ?
C31 C30 Cl2 . . 119.7(3) ?
C29 C30 Cl2 . . 118.3(3) ?
C30 C31 C32 . . 119.1(3) ?
C30 C31 H31 . . 120.4 ?
C32 C31 H31 . . 120.4 ?
C31 C32 C27 . . 120.4(3) ?
C31 C32 H32 . . 119.8 ?
C27 C32 H32 . . 119.8 ?
C34 C33 C38 . . 118.2(3) ?
C34 C33 C11 . . 119.6(3) ?
C38 C33 C11 . . 122.2(3) ?
C33 C34 C35 . . 121.4(3) ?
C33 C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C36 C35 C34 . . 118.9(3) ?
C36 C35 H35 . . 120.5 ?
C34 C35 H35 . . 120.5 ?
C37 C36 C35 . . 121.0(3) ?
C37 C36 Cl3 . . 119.2(3) ?
C35 C36 Cl3 . . 119.8(3) ?
C36 C37 C38 . . 119.2(3) ?
C36 C37 H37 . . 120.4 ?
C38 C37 H37 . . 120.4 ?
C33 C38 C37 . . 121.2(3) ?
C33 C38 H38 . . 119.4 ?
C37 C38 H38 . . 119.4 ?
C44 C39 C40 . . 117.8(3) ?
C44 C39 C16 . . 119.5(3) ?
C40 C39 C16 . . 122.4(3) ?
C41 C40 C39 . . 121.2(3) ?
C41 C40 H40 . . 119.4 ?
C39 C40 H40 . . 119.4 ?
C42 C41 C40 . . 119.2(3) ?
C42 C41 H41 . . 120.4 ?
C40 C41 H41 . . 120.4 ?
C43 C42 C41 . . 121.4(3) ?
C43 C42 Cl4 . . 119.2(3) ?
C41 C42 Cl4 . . 119.4(3) ?
C42 C43 C44 . . 119.1(3) ?
C42 C43 H43 . . 120.4 ?
C44 C43 H43 . . 120.4 ?
C39 C44 C43 . . 121.2(3) ?
C39 C44 H44 . . 119.4 ?
C43 C44 H44 . . 119.4 ?
C46 C45 P1 . . 119.2(2) ?
C46 C45 H45A . . 107.5 ?
P1 C45 H45A . . 107.5 ?
C46 C45 H45B . . 107.5 ?
P1 C45 H45B . . 107.5 ?
H45A C45 H45B . . 107.0 ?
C45 C46 C47 . . 111.3(3) ?
C45 C46 H46A . . 109.4 ?
C47 C46 H46A . . 109.4 ?
C45 C46 H46B . . 109.4 ?
C47 C46 H46B . . 109.4 ?
H46A C46 H46B . . 108.0 ?
C48 C47 C46 . . 114.1(3) ?
C48 C47 H47A . . 108.7 ?
C46 C47 H47A . . 108.7 ?
C48 C47 H47B . . 108.7 ?
C46 C47 H47B . . 108.7 ?
H47A C47 H47B . . 107.6 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C50 C49 P1 . . 116.5(2) ?
C50 C49 H49A . . 108.2 ?
P1 C49 H49A . . 108.2 ?
C50 C49 H49B . . 108.2 ?
P1 C49 H49B . . 108.2 ?
H49A C49 H49B . . 107.3 ?
C49 C50 C51 . . 112.3(3) ?
C49 C50 H50A . . 109.1 ?
C51 C50 H50A . . 109.1 ?
C49 C50 H50B . . 109.1 ?
C51 C50 H50B . . 109.1 ?
H50A C50 H50B . . 107.9 ?
C52A C51 C50 . . 114.6(11) ?
C50 C51 C52B . . 106(2) ?
C52A C51 H51A . . 108.6 ?
C50 C51 H51A . . 108.6 ?
C52B C51 H51A . . 102.9 ?
C52A C51 H51B . . 108.6 ?
C50 C51 H51B . . 108.6 ?
C52B C51 H51B . . 122.8 ?
H51A C51 H51B . . 107.6 ?
C52A C51 H51C . . 91.8 ?
C50 C51 H51C . . 111.1 ?
C52B C51 H51C . . 105.8 ?
H51A C51 H51C . . 121.4 ?
C52A C51 H51D . . 117.7 ?
C50 C51 H51D . . 110.9 ?
C52B C51 H51D . . 114.2 ?
H51B C51 H51D . . 94.2 ?
H51C C51 H51D . . 109.1 ?
C51 C52B H52A . . 109.5 ?
C51 C52B H52B . . 109.5 ?
H52A C52B H52B . . 109.5 ?
C51 C52B H52C . . 109.5 ?
H52A C52B H52C . . 109.5 ?
C51 C52A H52D . . 109.5 ?
C51 C52A H52E . . 109.5 ?
C51 C52A H52F . . 109.5 ?
C54 C53 P1 . . 119.9(2) ?
C54 C53 H53A . . 107.4 ?
P1 C53 H53A . . 107.4 ?
C54 C53 H53B . . 107.4 ?
P1 C53 H53B . . 107.4 ?
H53A C53 H53B . . 106.9 ?
C55 C54 C53 . . 113.0(3) ?
C55 C54 H54A . . 109.0 ?
C53 C54 H54A . . 109.0 ?
C55 C54 H54B . . 109.0 ?
C53 C54 H54B . . 109.0 ?
H54A C54 H54B . . 107.8 ?
C54 C55 C56A . . 114.4(5) ?
C54 C55 C56B . . 110.5(9) ?
C54 C55 H55A . . 108.7 ?
C56A C55 H55A . . 108.7 ?
C56B C55 H55A . . 128.8 ?
C54 C55 H55B . . 108.7 ?
C56A C55 H55B . . 108.7 ?
C56B C55 H55B . . 89.7 ?
H55A C55 H55B . . 107.6 ?
C54 C55 H55C . . 109.7 ?
C56A C55 H55C . . 88.6 ?
C56B C55 H55C . . 110.8 ?
H55B C55 H55C . . 125.6 ?
C54 C55 H55D . . 109.6 ?
C56A C55 H55D . . 123.4 ?
C56B C55 H55D . . 107.9 ?
H55A C55 H55D . . 88.2 ?
H55C C55 H55D . . 108.2 ?
C55 C56A H56A . . 109.5 ?
C55 C56A H56B . . 109.5 ?
C55 C56A H56C . . 109.5 ?
C55 C56B H56D . . 109.5 ?
C55 C56B H56E . . 109.5 ?
H56D C56B H56E . . 109.5 ?
C55 C56B H56F . . 109.5 ?
H56D C56B H56F . . 109.5 ?
H56E C56B H56F . . 109.5 ?
C58 C57 P2 . . 117.2(2) ?
C58 C57 H57A . . 108.0 ?
P2 C57 H57A . . 108.0 ?
C58 C57 H57B . . 108.0 ?
P2 C57 H57B . . 108.0 ?
H57A C57 H57B . . 107.2 ?
C59 C58 C57 . . 110.8(3) ?
C59 C58 H58A . . 109.5 ?
C57 C58 H58A . . 109.5 ?
C59 C58 H58B . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 108.1 ?
C60 C59 C58 . . 111.0(4) ?
C60 C59 H59A . . 109.4 ?
C58 C59 H59A . . 109.4 ?
C60 C59 H59B . . 109.4 ?
C58 C59 H59B . . 109.4 ?
H59A C59 H59B . . 108.0 ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C59 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C62 C61 P2 . . 116.5(2) ?
C62 C61 H61A . . 108.2 ?
P2 C61 H61A . . 108.2 ?
C62 C61 H61B . . 108.2 ?
P2 C61 H61B . . 108.2 ?
H61A C61 H61B . . 107.3 ?
C61 C62 C63 . . 111.4(3) ?
C61 C62 H62A . . 109.4 ?
C63 C62 H62A . . 109.4 ?
C61 C62 H62B . . 109.4 ?
C63 C62 H62B . . 109.4 ?
H62A C62 H62B . . 108.0 ?
C64 C63 C62 . . 112.7(3) ?
C64 C63 H63A . . 109.0 ?
C62 C63 H63A . . 109.0 ?
C64 C63 H63B . . 109.0 ?
C62 C63 H63B . . 109.0 ?
H63A C63 H63B . . 107.8 ?
C63 C64 H64A . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C63 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C66 C65 P2 . . 116.8(2) ?
C66 C65 H65A . . 108.1 ?
P2 C65 H65A . . 108.1 ?
C66 C65 H65B . . 108.1 ?
P2 C65 H65B . . 108.1 ?
H65A C65 H65B . . 107.3 ?
C67 C66 C65 . . 113.2(3) ?
C67 C66 H66A . . 108.9 ?
C65 C66 H66A . . 108.9 ?
C67 C66 H66B . . 108.9 ?
C65 C66 H66B . . 108.9 ?
H66A C66 H66B . . 107.7 ?
C66 C67 C68 . . 112.1(4) ?
C66 C67 H67A . . 109.2 ?
C68 C67 H67A . . 109.2 ?
C66 C67 H67B . . 109.2 ?
C68 C67 H67B . . 109.2 ?
H67A C67 H67B . . 107.9 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
O4 Cl5 O1 . . 110.1(2) ?
O4 Cl5 O3 . . 110.1(3) ?
O1 Cl5 O3 . . 110.2(2) ?
O4 Cl5 O2 . . 111.1(3) ?
O1 Cl5 O2 . . 106.7(2) ?
O3 Cl5 O2 . . 108.6(2) ?
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
Co1 N4 . 1.979(2) y
Co1 N2 . 1.985(2) y
Co1 N1 . 1.989(2) y
Co1 N3 . 1.997(2) y
Co1 P2 . 2.3385(9) y
Co1 P1 . 2.3395(8) y
Cl1 C24 . 1.753(3) ?
Cl2 C30 . 1.750(3) ?
Cl3 C36 . 1.745(3) ?
Cl4 C42 . 1.744(3) ?
P1 C49 . 1.827(3) ?
P1 C45 . 1.837(3) ?
P1 C53 . 1.837(3) ?
P2 C65 . 1.836(3) ?
P2 C61 . 1.841(3) ?
P2 C57 . 1.847(3) ?
N1 C5 . 1.376(4) ?
N1 C2 . 1.377(3) ?
N2 C7 . 1.378(4) ?
N2 C10 . 1.381(3) ?
N3 C12 . 1.373(3) ?
N3 C15 . 1.378(4) ?
N4 C17 . 1.375(4) ?
N4 C20 . 1.386(3) ?
C1 C20 . 1.389(4) ?
C1 C2 . 1.389(4) ?
C1 C21 . 1.502(4) ?
C2 C3 . 1.440(4) ?
C3 C4 . 1.356(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.445(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.391(4) ?
C6 C7 . 1.398(4) ?
C6 C27 . 1.493(4) ?
C7 C8 . 1.438(4) ?
C8 C9 . 1.356(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.434(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.402(4) ?
C11 C12 . 1.387(4) ?
C11 C33 . 1.503(4) ?
C12 C13 . 1.438(4) ?
C13 C14 . 1.357(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.444(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.396(4) ?
C16 C17 . 1.395(4) ?
C16 C39 . 1.493(4) ?
C17 C18 . 1.441(4) ?
C18 C19 . 1.350(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.437(4) ?
C19 H19 . 0.9500 ?
C21 C22 . 1.388(4) ?
C21 C26 . 1.389(4) ?
C22 C23 . 1.391(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.366(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.385(5) ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.396(4) ?
C27 C32 . 1.398(4) ?
C28 C29 . 1.389(5) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.390(5) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.372(5) ?
C31 C32 . 1.397(4) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C34 . 1.378(4) ?
C33 C38 . 1.378(4) ?
C34 C35 . 1.393(5) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.372(5) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.368(5) ?
C37 C38 . 1.391(5) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C44 . 1.393(4) ?
C39 C40 . 1.395(4) ?
C40 C41 . 1.388(4) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.375(5) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.369(5) ?
C43 C44 . 1.395(5) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 C46 . 1.531(4) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 C47 . 1.536(5) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 C48 . 1.521(5) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 C50 . 1.516(5) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C50 C51 . 1.530(5) ?
C50 H50A . 0.9900 ?
C50 H50B . 0.9900 ?
C51 C52A . 1.521(7) ?
C51 C52B . 1.537(10) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C51 H51C . 0.9599 ?
C51 H51D . 0.9601 ?
C52B H52A . 0.9800 ?
C52B H52B . 0.9800 ?
C52B H52C . 0.9800 ?
C52A H52D . 0.9800 ?
C52A H52E . 0.9800 ?
C52A H52F . 0.9800 ?
C53 C54 . 1.510(5) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 C55 . 1.505(5) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 C56A . 1.522(7) ?
C55 C56B . 1.544(9) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C55 H55C . 0.9601 ?
C55 H55D . 0.9599 ?
C56A H56A . 0.9800 ?
C56A H56B . 0.9800 ?
C56A H56C . 0.9800 ?
C56B H56D . 0.9800 ?
C56B H56E . 0.9800 ?
C56B H56F . 0.9800 ?
C57 C58 . 1.537(5) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C58 C59 . 1.529(5) ?
C58 H58A . 0.9900 ?
C58 H58B . 0.9900 ?
C59 C60 . 1.527(6) ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
C60 H60A . 0.9800 ?
C60 H60B . 0.9800 ?
C60 H60C . 0.9800 ?
C61 C62 . 1.533(4) ?
C61 H61A . 0.9900 ?
C61 H61B . 0.9900 ?
C62 C63 . 1.546(5) ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
C63 C64 . 1.515(5) ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C64 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
C65 C66 . 1.517(5) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
C66 C67 . 1.508(5) ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C67 C68 . 1.516(6) ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C68 H68A . 0.9800 ?
C68 H68B . 0.9800 ?
C68 H68C . 0.9800 ?
Cl5 O4 . 1.410(4) ?
Cl5 O1 . 1.432(3) ?
Cl5 O3 . 1.440(3) ?
Cl5 O2 . 1.453(4) ?
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
_geom_hbond_publ_flag
C22 H22 O3 2_656 0.9500 2.4800 3.403(5) 165.00 y
C31 H31 O3 . 0.9500 2.5500 3.277(5) 134.00 y
C32 H32 O1 . 0.9500 2.4900 3.407(5) 163.00 y
C34 H34 Cl4 1_655 0.9500 2.8000 3.643(4) 148.00 y
C50 H50B N4 . 0.9900 2.5900 3.359(4) 134.00 y
C67 H67B O1 . 0.9900 2.5200 3.376(6) 145.00 y
C66 H66B Cg1 1_555 0.99 2.43 3.335(4) 151 y
C53 H53A Cg2 1_555 0.99 2.89 3.574(4) 127 y
C58 H58A Cg3 1_555 0.99 2.48 3.431(4) 161 y
C50 H50B Cg4 1_555 0.99 2.47 3.353(4) 149 y
C61 H61B Cg4 1_555 0.99 2.77 3.428(3) 125 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Co1 P1 C49 . . . . -29.06(14) ?
N2 Co1 P1 C49 . . . . 150.88(14) ?
N1 Co1 P1 C49 . . . . 61.26(14) ?
N3 Co1 P1 C49 . . . . -118.99(14) ?
N4 Co1 P1 C45 . . . . 92.92(14) ?
N2 Co1 P1 C45 . . . . -87.14(14) ?
N1 Co1 P1 C45 . . . . -176.77(14) ?
N3 Co1 P1 C45 . . . . 2.99(14) ?
N4 Co1 P1 C53 . . . . -147.15(14) ?
N2 Co1 P1 C53 . . . . 32.79(14) ?
N1 Co1 P1 C53 . . . . -56.83(14) ?
N3 Co1 P1 C53 . . . . 122.92(14) ?
N4 Co1 P2 C65 . . . . 104.68(14) ?
N2 Co1 P2 C65 . . . . -75.26(14) ?
N1 Co1 P2 C65 . . . . 14.34(15) ?
N3 Co1 P2 C65 . . . . -165.40(15) ?
N4 Co1 P2 C61 . . . . -16.89(12) ?
N2 Co1 P2 C61 . . . . 163.18(12) ?
N1 Co1 P2 C61 . . . . -107.22(12) ?
N3 Co1 P2 C61 . . . . 73.04(12) ?
N4 Co1 P2 C57 . . . . -135.99(13) ?
N2 Co1 P2 C57 . . . . 44.07(13) ?
N1 Co1 P2 C57 . . . . 133.67(14) ?
N3 Co1 P2 C57 . . . . -46.07(14) ?
N4 Co1 N1 C5 . . . . -175.6(3) ?
N2 Co1 N1 C5 . . . . 2.9(3) ?
P2 Co1 N1 C5 . . . . -86.2(2) ?
P1 Co1 N1 C5 . . . . 93.0(2) ?
N4 Co1 N1 C2 . . . . 4.6(2) ?
N2 Co1 N1 C2 . . . . -176.9(2) ?
P2 Co1 N1 C2 . . . . 94.0(2) ?
P1 Co1 N1 C2 . . . . -86.8(2) ?
N1 Co1 N2 C7 . . . . -5.7(2) ?
N3 Co1 N2 C7 . . . . 175.5(2) ?
P2 Co1 N2 C7 . . . . 86.0(2) ?
P1 Co1 N2 C7 . . . . -94.1(2) ?
N1 Co1 N2 C10 . . . . 172.9(2) ?
N3 Co1 N2 C10 . . . . -6.0(2) ?
P2 Co1 N2 C10 . . . . -95.5(2) ?
P1 Co1 N2 C10 . . . . 84.4(2) ?
N4 Co1 N3 C12 . . . . -175.6(2) ?
N2 Co1 N3 C12 . . . . 5.9(2) ?
P2 Co1 N3 C12 . . . . 95.0(2) ?
P1 Co1 N3 C12 . . . . -84.2(2) ?
N4 Co1 N3 C15 . . . . -0.3(2) ?
N2 Co1 N3 C15 . . . . -178.8(2) ?
P2 Co1 N3 C15 . . . . -89.7(2) ?
P1 Co1 N3 C15 . . . . 91.1(2) ?
N1 Co1 N4 C17 . . . . 179.5(2) ?
N3 Co1 N4 C17 . . . . -1.6(2) ?
P2 Co1 N4 C17 . . . . 87.8(2) ?
P1 Co1 N4 C17 . . . . -92.0(2) ?
N1 Co1 N4 C20 . . . . 0.1(2) ?
N3 Co1 N4 C20 . . . . 179.0(2) ?
P2 Co1 N4 C20 . . . . -91.5(2) ?
P1 Co1 N4 C20 . . . . 88.6(2) ?
C5 N1 C2 C1 . . . . 172.8(3) ?
Co1 N1 C2 C1 . . . . -7.3(4) ?
C5 N1 C2 C3 . . . . -1.5(3) ?
Co1 N1 C2 C3 . . . . 178.4(2) ?
C20 C1 C2 N1 . . . . 4.0(5) ?
C21 C1 C2 N1 . . . . -175.1(3) ?
C20 C1 C2 C3 . . . . 177.6(3) ?
C21 C1 C2 C3 . . . . -1.4(5) ?
N1 C2 C3 C4 . . . . 1.5(4) ?
C1 C2 C3 C4 . . . . -173.1(3) ?
C2 C3 C4 C5 . . . . -0.7(4) ?
C2 N1 C5 C6 . . . . -178.5(3) ?
Co1 N1 C5 C6 . . . . 1.6(4) ?
C2 N1 C5 C4 . . . . 1.0(3) ?
Co1 N1 C5 C4 . . . . -178.8(2) ?
C3 C4 C5 N1 . . . . -0.2(4) ?
C3 C4 C5 C6 . . . . 179.4(3) ?
N1 C5 C6 C7 . . . . -5.1(5) ?
C4 C5 C6 C7 . . . . 175.4(3) ?
N1 C5 C6 C27 . . . . 177.8(3) ?
C4 C5 C6 C27 . . . . -1.7(4) ?
C10 N2 C7 C6 . . . . -174.5(3) ?
Co1 N2 C7 C6 . . . . 4.3(4) ?
C10 N2 C7 C8 . . . . 1.6(3) ?
Co1 N2 C7 C8 . . . . -179.6(2) ?
C5 C6 C7 N2 . . . . 2.0(5) ?
C27 C6 C7 N2 . . . . 179.1(3) ?
C5 C6 C7 C8 . . . . -173.6(3) ?
C27 C6 C7 C8 . . . . 3.5(4) ?
N2 C7 C8 C9 . . . . -1.9(3) ?
C6 C7 C8 C9 . . . . 174.3(3) ?
C7 C8 C9 C10 . . . . 1.3(3) ?
C7 N2 C10 C11 . . . . -178.2(3) ?
Co1 N2 C10 C11 . . . . 3.0(4) ?
C7 N2 C10 C9 . . . . -0.8(3) ?
Co1 N2 C10 C9 . . . . -179.6(2) ?
C8 C9 C10 N2 . . . . -0.4(3) ?
C8 C9 C10 C11 . . . . 177.1(3) ?
N2 C10 C11 C12 . . . . 2.8(5) ?
C9 C10 C11 C12 . . . . -174.3(3) ?
N2 C10 C11 C33 . . . . -175.5(3) ?
C9 C10 C11 C33 . . . . 7.4(4) ?
C15 N3 C12 C11 . . . . -178.9(3) ?
Co1 N3 C12 C11 . . . . -2.8(4) ?
C15 N3 C12 C13 . . . . 1.2(3) ?
Co1 N3 C12 C13 . . . . 177.4(2) ?
C10 C11 C12 N3 . . . . -2.9(5) ?
C33 C11 C12 N3 . . . . 175.4(3) ?
C10 C11 C12 C13 . . . . 177.0(3) ?
C33 C11 C12 C13 . . . . -4.8(4) ?
N3 C12 C13 C14 . . . . -0.4(4) ?
C11 C12 C13 C14 . . . . 179.7(3) ?
C12 C13 C14 C15 . . . . -0.6(4) ?
C12 N3 C15 C16 . . . . 177.0(3) ?
Co1 N3 C15 C16 . . . . 0.9(4) ?
C12 N3 C15 C14 . . . . -1.6(3) ?
Co1 N3 C15 C14 . . . . -177.7(2) ?
C13 C14 C15 N3 . . . . 1.4(4) ?
C13 C14 C15 C16 . . . . -177.3(3) ?
N3 C15 C16 C17 . . . . 0.2(5) ?
C14 C15 C16 C17 . . . . 178.7(3) ?
N3 C15 C16 C39 . . . . -175.2(3) ?
C14 C15 C16 C39 . . . . 3.2(5) ?
C20 N4 C17 C16 . . . . -177.3(3) ?
Co1 N4 C17 C16 . . . . 3.2(4) ?
C20 N4 C17 C18 . . . . -0.2(3) ?
Co1 N4 C17 C18 . . . . -179.7(2) ?
C15 C16 C17 N4 . . . . -2.4(5) ?
C39 C16 C17 N4 . . . . 173.2(3) ?
C15 C16 C17 C18 . . . . -179.2(3) ?
C39 C16 C17 C18 . . . . -3.5(4) ?
N4 C17 C18 C19 . . . . 0.2(3) ?
C16 C17 C18 C19 . . . . 177.4(3) ?
C17 C18 C19 C20 . . . . -0.1(3) ?
C17 N4 C20 C1 . . . . 177.6(3) ?
Co1 N4 C20 C1 . . . . -2.9(4) ?
C17 N4 C20 C19 . . . . 0.2(3) ?
Co1 N4 C20 C19 . . . . 179.7(2) ?
C2 C1 C20 N4 . . . . 1.4(5) ?
C21 C1 C20 N4 . . . . -179.6(3) ?
C2 C1 C20 C19 . . . . 178.5(3) ?
C21 C1 C20 C19 . . . . -2.4(4) ?
C18 C19 C20 N4 . . . . -0.1(3) ?
C18 C19 C20 C1 . . . . -177.6(3) ?
C20 C1 C21 C22 . . . . 100.4(4) ?
C2 C1 C21 C22 . . . . -80.6(4) ?
C20 C1 C21 C26 . . . . -77.6(4) ?
C2 C1 C21 C26 . . . . 101.5(4) ?
C26 C21 C22 C23 . . . . 2.1(5) ?
C1 C21 C22 C23 . . . . -175.8(3) ?
C21 C22 C23 C24 . . . . -0.7(6) ?
C22 C23 C24 C25 . . . . -1.2(6) ?
C22 C23 C24 Cl1 . . . . 178.6(3) ?
C23 C24 C25 C26 . . . . 1.6(6) ?
Cl1 C24 C25 C26 . . . . -178.2(3) ?
C22 C21 C26 C25 . . . . -1.7(5) ?
C1 C21 C26 C25 . . . . 176.3(3) ?
C24 C25 C26 C21 . . . . -0.1(5) ?
C5 C6 C27 C28 . . . . 93.9(4) ?
C7 C6 C27 C28 . . . . -83.4(4) ?
C5 C6 C27 C32 . . . . -86.2(4) ?
C7 C6 C27 C32 . . . . 96.5(3) ?
C32 C27 C28 C29 . . . . -0.8(5) ?
C6 C27 C28 C29 . . . . 179.1(3) ?
C27 C28 C29 C30 . . . . 0.2(5) ?
C28 C29 C30 C31 . . . . 0.4(5) ?
C28 C29 C30 Cl2 . . . . -178.4(3) ?
C29 C30 C31 C32 . . . . -0.4(5) ?
Cl2 C30 C31 C32 . . . . 178.4(2) ?
C30 C31 C32 C27 . . . . -0.2(5) ?
C28 C27 C32 C31 . . . . 0.8(4) ?
C6 C27 C32 C31 . . . . -179.1(3) ?
C12 C11 C33 C34 . . . . -94.3(4) ?
C10 C11 C33 C34 . . . . 84.1(4) ?
C12 C11 C33 C38 . . . . 85.5(4) ?
C10 C11 C33 C38 . . . . -96.1(4) ?
C38 C33 C34 C35 . . . . 2.4(6) ?
C11 C33 C34 C35 . . . . -177.8(4) ?
C33 C34 C35 C36 . . . . -0.4(7) ?
C34 C35 C36 C37 . . . . -1.8(7) ?
C34 C35 C36 Cl3 . . . . 179.3(3) ?
C35 C36 C37 C38 . . . . 1.9(7) ?
Cl3 C36 C37 C38 . . . . -179.2(4) ?
C34 C33 C38 C37 . . . . -2.3(7) ?
C11 C33 C38 C37 . . . . 178.0(4) ?
C36 C37 C38 C33 . . . . 0.2(7) ?
C17 C16 C39 C44 . . . . -100.2(4) ?
C15 C16 C39 C44 . . . . 75.5(4) ?
C17 C16 C39 C40 . . . . 74.3(4) ?
C15 C16 C39 C40 . . . . -110.0(3) ?
C44 C39 C40 C41 . . . . 1.7(5) ?
C16 C39 C40 C41 . . . . -172.9(3) ?
C39 C40 C41 C42 . . . . -0.6(5) ?
C40 C41 C42 C43 . . . . -1.0(5) ?
C40 C41 C42 Cl4 . . . . 178.5(3) ?
C41 C42 C43 C44 . . . . 1.4(6) ?
Cl4 C42 C43 C44 . . . . -178.1(3) ?
C40 C39 C44 C43 . . . . -1.3(5) ?
C16 C39 C44 C43 . . . . 173.4(3) ?
C42 C43 C44 C39 . . . . -0.2(6) ?
C49 P1 C45 C46 . . . . -49.8(3) ?
C53 P1 C45 C46 . . . . 61.3(3) ?
Co1 P1 C45 C46 . . . . -177.2(2) ?
P1 C45 C46 C47 . . . . 162.2(3) ?
C45 C46 C47 C48 . . . . 60.9(4) ?
C45 P1 C49 C50 . . . . -44.9(3) ?
C53 P1 C49 C50 . . . . -158.2(2) ?
Co1 P1 C49 C50 . . . . 80.6(2) ?
P1 C49 C50 C51 . . . . -173.1(3) ?
C49 C50 C51 C52A . . . . 172.0(13) ?
C49 C50 C51 C52B . . . . -176(2) ?
C49 P1 C53 C54 . . . . 47.7(3) ?
C45 P1 C53 C54 . . . . -64.5(3) ?
Co1 P1 C53 C54 . . . . 172.6(3) ?
P1 C53 C54 C55 . . . . -173.7(3) ?
C53 C54 C55 C56A . . . . 169.8(7) ?
C53 C54 C55 C56B . . . . -165.5(11) ?
C65 P2 C57 C58 . . . . -147.6(3) ?
C61 P2 C57 C58 . . . . -39.9(3) ?
Co1 P2 C57 C58 . . . . 83.7(3) ?
P2 C57 C58 C59 . . . . 178.0(2) ?
C57 C58 C59 C60 . . . . 174.7(3) ?
C65 P2 C61 C62 . . . . 47.5(3) ?
C57 P2 C61 C62 . . . . -58.0(3) ?
Co1 P2 C61 C62 . . . . 176.98(19) ?
P2 C61 C62 C63 . . . . 166.8(2) ?
C61 C62 C63 C64 . . . . -70.9(4) ?
C61 P2 C65 C66 . . . . 56.3(3) ?
C57 P2 C65 C66 . . . . 164.2(3) ?
Co1 P2 C65 C66 . . . . -69.5(3) ?
P2 C65 C66 C67 . . . . -156.2(3) ?
C65 C66 C67 C68 . . . . -171.5(4) ?
