#------------------------------------------------------------------------------
#$Date: 2020-12-11 07:24:07 +0200 (Fri, 11 Dec 2020) $
#$Revision: 259809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241789.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_7241789
loop_
_publ_author_name
'Yuan, Shi-Fang'
'Fan, Zhe'
'Yan, Yi'
'Ma, Yanping'
'Han, Mingyang'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Achieving polydispersive HDPE by N,N,N-Co precatalysts appended with
 N-2,4-bis(di(4-methoxyphenyl)methyl)-6-methylphenyl
;
_journal_issue                   71
_journal_name_full               'RSC Advances'
_journal_page_first              43400
_journal_page_last               43411
_journal_paper_doi               10.1039/D0RA09333E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C55 H55 Cl2 Co N3 O4'
_chemical_formula_sum            'C55 H55 Cl2 Co N3 O4'
_chemical_formula_weight         951.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.564(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3277(3)
_cell_length_b                   15.5549(4)
_cell_length_c                   26.3520(7)
_cell_measurement_reflns_used    12571
_cell_measurement_temperature    169.99(13)
_cell_measurement_theta_max      73.2680
_cell_measurement_theta_min      3.2770
_cell_volume                     4996.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9605
_diffrn_measured_fraction_theta_max 0.9605
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -85.00   0.50    0.44    --  -46.95-122.00  63.00   66
  2  ω    -70.00 -37.00   0.50    0.44    --  -46.95 122.00 144.00   66
  3  ω    -86.00 -61.00   0.50    0.44    --  -46.95-151.00 -98.00   50
  4  ω     17.00  92.00   0.50    0.44    --   46.95-122.00  63.00  150
  5  ω     46.00  71.00   0.50    0.44    --   46.95-151.00 -98.00   50
  6  ω   -145.00-120.00   0.50    1.50    --  -99.00-122.00  63.00   50
  7  ω   -105.00 -80.00   0.50    1.50    --  -99.00 151.00 -54.00   50
  8  ω     31.00 131.00   0.50    1.50    --  103.25-151.00 -98.00  200
  9  ω    100.00 168.00   0.50    1.50    --  103.25 122.00 144.00  136
 10  ω     72.00 107.00   0.50    1.50    --  103.25-122.00  63.00   70
 11  ω   -118.00 -80.00   0.50    0.44    --  -46.95-125.00 120.00   76
 12  ω   -119.00 -56.00   0.50    0.44    --  -46.95 -77.00  90.00  126
 13  ω     35.00 115.00   0.50    0.44    --   46.95  38.00-120.00  160
 14  ω   -168.00-109.00   0.50    1.50    --  -99.00 -30.00  60.00  118
 15  ω    -93.00 -32.00   0.50    1.50    --  -99.00  45.00   0.00  122
 16  ω     35.00  70.00   0.50    1.50    --  103.25 -94.00 150.00   70
 17  ω     31.00 109.00   0.50    1.50    --  103.25 -94.00  60.00  156
 18  ω     35.00 108.00   0.50    1.50    --  103.25 -94.00 -90.00  146
 19  ω    100.00 168.00   0.50    1.50    --  103.25  45.00  90.00  136
 20  ω     32.00 103.00   0.50    1.50    --  103.25 -94.00-120.00  142
 21  ω     92.00 156.00   0.50    1.50    --  103.25  45.00-120.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0877898000
_diffrn_orient_matrix_UB_12      -0.0232591000
_diffrn_orient_matrix_UB_13      0.0336505000
_diffrn_orient_matrix_UB_21      -0.0304558000
_diffrn_orient_matrix_UB_22      0.0957042000
_diffrn_orient_matrix_UB_23      0.0029871000
_diffrn_orient_matrix_UB_31      -0.0856833000
_diffrn_orient_matrix_UB_32      -0.0102512000
_diffrn_orient_matrix_UB_33      -0.0485172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38554
_diffrn_reflns_theta_full        75.7663
_diffrn_reflns_theta_max         75.77
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.2652
_exptl_crystal_description       needle
_exptl_crystal_F_000             1994.5887
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.1040
_refine_diff_density_min         -0.4580
_refine_diff_density_rms         0.0755
_refine_ls_d_res_high            0.7953
_refine_ls_d_res_low             13.3563
_refine_ls_goodness_of_fit_ref   1.2723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2723
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                7938
_reflns_number_total             9991
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra09333e2.cif
_cod_data_source_block           Co4
_cod_database_code               7241789
_chemical_oxdiff_usercomment     'C H N Coi Cl O'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C24(H24), C22(H22), C28(H28), C29(H29), C31(H31),
 C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C47(H47), C46(H46), C44(H44),
  C43(H43), C54(H54), C53(H53), C51(H51), C50(H50), C6(H6), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C17(H17a,H17b,
 H17c), C9(H9a,H9b,H9c), C16(H16a,H16b,H16c), C48(H48a,H48b,H48c), C33(H33a,
 H33b,H33c), C40(H40a,H40b,H40c), C55(H55a,H55b,H55c)
;
_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 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.422
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Co1 Co 0.51420(3) 0.52050(3) 0.718832(15) 0.03023(13) Uani 1.000000 .
Cl1 Cl 0.67062(5) 0.55247(5) 0.76992(2) 0.04231(17) Uani 1.000000 .
Cl2 Cl 0.40308(6) 0.63112(5) 0.69408(3) 0.0515(2) Uani 1.000000 .
N2 N 0.48981(17) 0.39498(14) 0.69765(8) 0.0357(5) Uani 1.000000 .
N1 N 0.57528(17) 0.50985(15) 0.64131(8) 0.0337(4) Uani 1.000000 .
N3 N 0.43884(18) 0.45839(15) 0.78388(8) 0.0364(5) Uani 1.000000 .
O2 O 0.8151(2) 0.67217(18) 0.32781(8) 0.0634(6) Uani 1.000000 .
O4 O 1.13441(19) 0.79362(17) 0.74076(11) 0.0682(7) Uani 1.000000 .
O3 O 1.0731(2) 0.9560(2) 0.63379(13) 0.0844(9) Uani 1.000000 .
O1 O 0.9357(3) 0.26173(19) 0.54681(13) 0.0826(8) Uani 1.000000 .
C20 C 0.6084(2) 0.58010(18) 0.61140(9) 0.0350(5) Uani 1.000000 .
C23 C 0.6721(2) 0.71749(18) 0.55395(10) 0.0369(6) Uani 1.000000 .
C22 C 0.5637(2) 0.68963(18) 0.54785(10) 0.0376(6) Uani 1.000000 .
C10 C 0.4231(2) 0.49908(19) 0.83106(10) 0.0379(6) Uani 1.000000 .
C3 C 0.5224(2) 0.36718(18) 0.65414(10) 0.0363(5) Uani 1.000000 .
C21 C 0.5300(2) 0.62116(19) 0.57577(10) 0.0379(6) Uani 1.000000 .
C7 C 0.4487(2) 0.34005(18) 0.72875(10) 0.0383(6) Uani 1.000000 .
C25 C 0.7184(2) 0.60682(18) 0.61902(10) 0.0355(5) Uani 1.000000 .
C27 C 0.9000(2) 0.61513(19) 0.67732(11) 0.0391(6) Uani 1.000000 .
C41 C 0.7071(2) 0.78777(19) 0.51928(10) 0.0391(6) Uani 1.000000 .
C26 C 0.8059(2) 0.55699(19) 0.65437(10) 0.0388(6) Uani 1.000000 .
C8 C 0.4190(2) 0.37789(18) 0.77679(11) 0.0406(6) Uani 1.000000 .
C24 C 0.7472(2) 0.67570(18) 0.59002(10) 0.0376(6) Uani 1.000000 .
C2 C 0.5639(2) 0.43444(19) 0.62181(10) 0.0380(6) Uani 1.000000 .
C42 C 0.7288(2) 0.75158(19) 0.46753(10) 0.0411(6) Uani 1.000000 .
C15 C 0.3337(2) 0.5537(2) 0.83188(11) 0.0414(6) Uani 1.000000 .
C14 C 0.3244(2) 0.5973(2) 0.87719(11) 0.0440(6) Uani 1.000000 .
C49 C 0.8056(2) 0.83779(18) 0.54622(10) 0.0387(6) Uani 1.000000 .
C13 C 0.3997(2) 0.5876(2) 0.92128(11) 0.0453(7) Uani 1.000000 .
C32 C 0.8862(2) 0.6681(2) 0.71849(11) 0.0461(7) Uani 1.000000 .
C11 C 0.5023(2) 0.4881(2) 0.87464(11) 0.0423(6) Uani 1.000000 .
C6 C 0.4386(3) 0.25333(19) 0.71716(12) 0.0465(7) Uani 1.000000 .
C4 C 0.5157(2) 0.28079(19) 0.64091(12) 0.0446(6) Uani 1.000000 .
C12 C 0.4881(2) 0.5332(2) 0.91915(11) 0.0439(6) Uani 1.000000 .
C1 C 0.5868(3) 0.4097(2) 0.56970(11) 0.0471(7) Uani 1.000000 .
C5 C 0.4733(3) 0.22362(19) 0.67301(12) 0.0479(7) Uani 1.000000 .
C34 C 0.8407(2) 0.4778(2) 0.62660(13) 0.0470(7) Uani 1.000000 .
C45 C 0.7866(2) 0.6941(2) 0.37444(11) 0.0499(7) Uani 1.000000 .
C43 C 0.7406(3) 0.6651(2) 0.45793(11) 0.0467(7) Uani 1.000000 .
C50 C 0.7894(2) 0.9044(2) 0.57872(12) 0.0457(6) Uani 1.000000 .
C30 C 1.0618(2) 0.7333(2) 0.71830(13) 0.0495(7) Uani 1.000000 .
C28 C 0.9987(2) 0.6219(2) 0.65808(12) 0.0464(7) Uani 1.000000 .
C44 C 0.7694(3) 0.6359(2) 0.41182(11) 0.0504(7) Uani 1.000000 .
C31 C 0.9649(3) 0.7264(2) 0.73868(13) 0.0515(7) Uani 1.000000 .
C47 C 0.7439(3) 0.8097(2) 0.42854(12) 0.0496(7) Uani 1.000000 .
C19 C 0.4118(2) 0.5911(2) 0.56581(11) 0.0475(7) Uani 1.000000 .
C29 C 1.0799(2) 0.6805(2) 0.67812(13) 0.0499(7) Uani 1.000000 .
C54 C 0.9132(2) 0.8141(2) 0.54251(13) 0.0511(7) Uani 1.000000 .
C46 C 0.7716(3) 0.7812(2) 0.38267(12) 0.0530(8) Uani 1.000000 .
C39 C 0.8522(3) 0.3989(2) 0.65062(14) 0.0522(7) Uani 1.000000 .
C18 C 0.5997(3) 0.4296(2) 0.87507(13) 0.0569(8) Uani 1.000000 .
C38 C 0.8833(3) 0.3238(2) 0.62442(15) 0.0588(8) Uani 1.000000 .
C17 C 0.3817(3) 0.6325(2) 0.97016(13) 0.0587(8) Uani 1.000000 .
C35 C 0.8629(3) 0.4806(2) 0.57585(14) 0.0561(8) Uani 1.000000 .
C9 C 0.3700(3) 0.3189(2) 0.81263(13) 0.0570(8) Uani 1.000000 .
C51 C 0.8763(3) 0.9457(2) 0.60838(14) 0.0532(8) Uani 1.000000 .
C16 C 0.2451(3) 0.5624(3) 0.78664(12) 0.0574(9) Uani 1.000000 .
C53 C 1.0001(3) 0.8550(3) 0.57193(15) 0.0613(9) Uani 1.000000 .
C52 C 0.9820(3) 0.9205(2) 0.60543(14) 0.0567(8) Uani 1.000000 .
C37 C 0.9039(3) 0.3311(3) 0.57560(15) 0.0637(9) Uani 1.000000 .
C48 C 0.8453(3) 0.5854(3) 0.32121(15) 0.0710(11) Uani 1.000000 .
C33 C 1.2288(3) 0.8111(3) 0.71696(19) 0.0718(11) Uani 1.000000 .
C36 C 0.8943(3) 0.4079(3) 0.55084(16) 0.0666(9) Uani 1.000000 .
C40 C 0.9489(4) 0.1830(3) 0.5707(2) 0.0835(13) Uani 1.000000 .
C55 C 1.0537(4) 1.0064(4) 0.6772(2) 0.0962(17) Uani 1.000000 .
H12 H 0.5398(2) 0.5264(2) 0.94839(11) 0.0527(8) Uiso 1.000000 R
H14 H 0.2654(2) 0.6343(2) 0.87782(11) 0.0528(8) Uiso 1.000000 R
H24 H 0.8196(2) 0.69441(18) 0.59504(10) 0.0451(7) Uiso 1.000000 R
H22 H 0.5119(2) 0.71770(18) 0.52431(10) 0.0451(7) Uiso 1.000000 R
H28 H 1.0111(2) 0.5865(2) 0.63110(12) 0.0557(8) Uiso 1.000000 R
H29 H 1.1453(2) 0.6840(2) 0.66462(13) 0.0598(9) Uiso 1.000000 R
H31 H 0.9531(3) 0.7612(2) 0.76603(13) 0.0618(9) Uiso 1.000000 R
H32 H 0.8218(2) 0.6639(2) 0.73278(11) 0.0553(8) Uiso 1.000000 R
H35 H 0.8564(3) 0.5327(2) 0.55838(14) 0.0673(10) Uiso 1.000000 R
H36 H 0.9087(3) 0.4120(3) 0.51726(16) 0.0800(11) Uiso 1.000000 R
H38 H 0.8891(3) 0.2708(2) 0.64087(15) 0.0706(10) Uiso 1.000000 R
H39 H 0.8396(3) 0.3941(2) 0.68444(14) 0.0626(9) Uiso 1.000000 R
H47 H 0.7352(3) 0.8683(2) 0.43371(12) 0.0596(8) Uiso 1.000000 R
H46 H 0.7804(3) 0.8206(2) 0.35702(12) 0.0636(9) Uiso 1.000000 R
H44 H 0.7770(3) 0.5773(2) 0.40628(11) 0.0604(9) Uiso 1.000000 R
H43 H 0.7290(3) 0.6254(2) 0.48293(11) 0.0561(8) Uiso 1.000000 R
H54 H 0.9265(2) 0.7704(2) 0.52011(13) 0.0613(9) Uiso 1.000000 R
H53 H 1.0716(3) 0.8386(3) 0.56926(15) 0.0735(11) Uiso 1.000000 R
H51 H 0.8631(3) 0.9902(2) 0.63019(14) 0.0638(9) Uiso 1.000000 R
H50 H 0.7182(2) 0.9221(2) 0.58081(12) 0.0548(8) Uiso 1.000000 R
H6 H 0.4089(3) 0.21573(19) 0.73885(12) 0.0558(8) Uiso 1.000000 R
H5 H 0.4681(3) 0.16545(19) 0.66483(12) 0.0574(8) Uiso 1.000000 R
H4 H 0.5393(2) 0.26167(19) 0.61096(12) 0.0535(8) Uiso 1.000000 R
H41 H 0.6459(2) 0.82835(19) 0.51217(10) 0.0469(7) Uiso 1.000000 R
H26 H 0.7710(2) 0.53599(19) 0.68305(10) 0.0465(7) Uiso 1.000000 R
H1a H 0.5208(5) 0.3884(15) 0.5497(3) 0.0706(10) Uiso 1.000000 GR
H1b H 0.6124(19) 0.4590(4) 0.5531(4) 0.0706(10) Uiso 1.000000 GR
H1c H 0.6420(15) 0.3656(11) 0.57285(12) 0.0706(10) Uiso 1.000000 GR
H19a H 0.4079(3) 0.5366(8) 0.5486(8) 0.0713(11) Uiso 1.000000 GR
H19b H 0.3843(7) 0.5853(15) 0.59786(13) 0.0713(11) Uiso 1.000000 GR
H19c H 0.3684(4) 0.6325(8) 0.5447(8) 0.0713(11) Uiso 1.000000 GR
H18a H 0.5763(5) 0.3708(3) 0.8764(10) 0.0854(12) Uiso 1.000000 GR
H18b H 0.6319(13) 0.4387(13) 0.8445(5) 0.0854(12) Uiso 1.000000 GR
H18c H 0.6529(10) 0.4419(12) 0.9046(6) 0.0854(12) Uiso 1.000000 GR
H17a H 0.362(2) 0.6914(5) 0.9628(2) 0.0880(13) Uiso 1.000000 GR
H17b H 0.3238(16) 0.6043(11) 0.9844(6) 0.0880(13) Uiso 1.000000 GR
H17c H 0.4480(7) 0.6304(16) 0.9944(4) 0.0880(13) Uiso 1.000000 GR
H9a H 0.358(2) 0.3504(5) 0.8426(5) 0.0856(13) Uiso 1.000000 GR
H9b H 0.3016(11) 0.2966(14) 0.7956(4) 0.0856(13) Uiso 1.000000 GR
H9c H 0.4197(10) 0.2723(10) 0.8226(8) 0.0856(13) Uiso 1.000000 GR
H16a H 0.2775(3) 0.5747(19) 0.7565(2) 0.0861(13) Uiso 1.000000 GR
H16b H 0.2044(15) 0.5097(7) 0.7818(7) 0.0861(13) Uiso 1.000000 GR
H16c H 0.1967(14) 0.6084(12) 0.7926(5) 0.0861(13) Uiso 1.000000 GR
H48a H 0.871(3) 0.5792(5) 0.2888(6) 0.1065(16) Uiso 1.000000 GR
H48b H 0.9025(19) 0.5694(7) 0.3483(7) 0.1065(16) Uiso 1.000000 GR
H48c H 0.7827(7) 0.5489(4) 0.3220(12) 0.1065(16) Uiso 1.000000 GR
H33a H 1.2068(4) 0.819(2) 0.6808(3) 0.1078(17) Uiso 1.000000 GR
H33b H 1.2642(15) 0.8622(12) 0.7316(9) 0.1078(17) Uiso 1.000000 GR
H33c H 1.2788(12) 0.7636(9) 0.7225(11) 0.1078(17) Uiso 1.000000 GR
H40a H 0.970(3) 0.1413(6) 0.5472(5) 0.125(2) Uiso 1.000000 GR
H40b H 1.005(2) 0.1871(6) 0.6002(8) 0.125(2) Uiso 1.000000 GR
H40c H 0.8810(9) 0.1658(11) 0.5813(13) 0.125(2) Uiso 1.000000 GR
H55a H 1.009(3) 1.0554(14) 0.6656(2) 0.144(3) Uiso 1.000000 GR
H55b H 1.016(3) 0.9721(8) 0.6994(8) 0.144(3) Uiso 1.000000 GR
H55c H 1.1225(4) 1.025(2) 0.6957(9) 0.144(3) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41037 3.56694 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Co1 Cl1 116.13(3) . . ?
N2 Co1 Cl1 117.13(7) . . ?
N2 Co1 Cl2 126.71(7) . . ?
N1 Co1 Cl1 100.65(6) . . ?
N1 Co1 Cl2 93.68(6) . . ?
N1 Co1 N2 74.98(8) . . ?
N3 Co1 Cl1 93.03(6) . . ?
N3 Co1 Cl2 104.17(6) . . ?
N3 Co1 N2 74.96(8) . . ?
N3 Co1 N1 149.94(8) . . ?
C3 N2 Co1 119.43(18) . . ?
C7 N2 Co1 119.89(18) . . ?
C7 N2 C3 120.5(2) . . ?
C20 N1 Co1 126.27(16) . . ?
C2 N1 Co1 113.22(18) . . ?
C2 N1 C20 119.9(2) . . ?
C10 N3 Co1 125.96(17) . . ?
C8 N3 Co1 113.19(18) . . ?
C8 N3 C10 120.6(2) . . ?
C48 O2 C45 117.0(3) . . ?
C33 O4 C30 117.6(3) . . ?
C55 O3 C52 115.8(3) . . ?
C40 O1 C37 117.4(3) . . ?
C21 C20 N1 119.3(2) . . ?
C25 C20 N1 119.5(2) . . ?
C25 C20 C21 121.2(2) . . ?
C41 C23 C22 120.4(2) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C41 121.8(2) . . ?
C21 C22 C23 122.3(2) . . ?
H22 C22 C23 118.86(16) . . ?
H22 C22 C21 118.86(15) . . ?
C15 C10 N3 119.5(2) . . ?
C11 C10 N3 119.3(3) . . ?
C11 C10 C15 121.1(3) . . ?
C2 C3 N2 115.8(2) . . ?
C4 C3 N2 120.8(3) . . ?
C4 C3 C2 123.4(2) . . ?
C22 C21 C20 118.3(2) . . ?
C19 C21 C20 121.8(2) . . ?
C19 C21 C22 119.9(2) . . ?
C8 C7 N2 115.6(2) . . ?
C6 C7 N2 121.2(3) . . ?
C6 C7 C8 123.1(2) . . ?
C26 C25 C20 121.1(2) . . ?
C24 C25 C20 118.0(2) . . ?
C24 C25 C26 120.7(2) . . ?
C32 C27 C26 119.1(2) . . ?
C28 C27 C26 123.8(3) . . ?
C28 C27 C32 117.0(3) . . ?
C42 C41 C23 111.8(2) . . ?
C49 C41 C23 111.3(2) . . ?
C49 C41 C42 111.6(2) . . ?
H41 C41 C23 107.31(14) . . ?
H41 C41 C42 107.31(15) . . ?
H41 C41 C49 107.31(14) . . ?
C27 C26 C25 111.6(2) . . ?
C34 C26 C25 109.9(2) . . ?
C34 C26 C27 114.7(2) . . ?
H26 C26 C25 106.73(14) . . ?
H26 C26 C27 106.73(15) . . ?
H26 C26 C34 106.73(16) . . ?
C7 C8 N3 116.3(2) . . ?
C9 C8 N3 126.0(3) . . ?
C9 C8 C7 117.7(2) . . ?
C25 C24 C23 122.6(2) . . ?
H24 C24 C23 118.71(15) . . ?
H24 C24 C25 118.71(15) . . ?
C3 C2 N1 116.2(2) . . ?
C1 C2 N1 125.5(3) . . ?
C1 C2 C3 118.3(2) . . ?
C43 C42 C41 123.8(3) . . ?
C47 C42 C41 118.3(3) . . ?
C47 C42 C43 117.7(3) . . ?
C14 C15 C10 118.4(3) . . ?
C16 C15 C10 121.8(3) . . ?
C16 C15 C14 119.7(3) . . ?
C13 C14 C15 122.5(3) . . ?
H14 C14 C15 118.75(17) . . ?
H14 C14 C13 118.75(18) . . ?
C50 C49 C41 119.6(2) . . ?
C54 C49 C41 122.2(3) . . ?
C54 C49 C50 118.0(3) . . ?
C12 C13 C14 117.7(3) . . ?
C17 C13 C14 120.1(3) . . ?
C17 C13 C12 122.2(3) . . ?
C31 C32 C27 122.0(3) . . ?
H32 C32 C27 119.00(16) . . ?
H32 C32 C31 119.00(18) . . ?
C12 C11 C10 117.8(3) . . ?
C18 C11 C10 122.5(3) . . ?
C18 C11 C12 119.7(3) . . ?
C5 C6 C7 118.9(3) . . ?
H6 C6 C7 120.53(17) . . ?
H6 C6 C5 120.53(18) . . ?
C5 C4 C3 118.9(3) . . ?
H4 C4 C3 120.56(17) . . ?
H4 C4 C5 120.56(17) . . ?
C11 C12 C13 122.5(3) . . ?
H12 C12 C13 118.77(17) . . ?
H12 C12 C11 118.77(17) . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C4 C5 C6 119.6(3) . . ?
H5 C5 C6 120.20(18) . . ?
H5 C5 C4 120.20(17) . . ?
C39 C34 C26 121.0(3) . . ?
C35 C34 C26 122.7(3) . . ?
C35 C34 C39 116.3(3) . . ?
C44 C45 O2 124.4(3) . . ?
C46 C45 O2 116.1(3) . . ?
C46 C45 C44 119.5(3) . . ?
C44 C43 C42 121.7(3) . . ?
H43 C43 C42 119.13(16) . . ?
H43 C43 C44 119.1(2) . . ?
C51 C50 C49 121.9(3) . . ?
H50 C50 C49 119.07(16) . . ?
H50 C50 C51 119.07(18) . . ?
C31 C30 O4 115.6(3) . . ?
C29 C30 O4 124.5(3) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C28 C27 121.9(3) . . ?
H28 C28 C27 119.05(18) . . ?
H28 C28 C29 119.05(18) . . ?
C43 C44 C45 119.7(3) . . ?
H44 C44 C45 120.15(19) . . ?
H44 C44 C43 120.1(2) . . ?
C30 C31 C32 120.0(3) . . ?
H31 C31 C32 119.99(18) . . ?
H31 C31 C30 119.99(19) . . ?
C46 C47 C42 120.8(3) . . ?
H47 C47 C42 119.58(19) . . ?
H47 C47 C46 119.6(2) . . ?
H19a C19 C21 109.5 . . ?
H19b C19 C21 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C21 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C28 C29 C30 119.2(3) . . ?
H29 C29 C30 120.42(17) . . ?
H29 C29 C28 120.42(18) . . ?
C53 C54 C49 120.4(3) . . ?
H54 C54 C49 119.82(18) . . ?
H54 C54 C53 119.82(19) . . ?
C47 C46 C45 120.5(3) . . ?
H46 C46 C45 119.77(17) . . ?
H46 C46 C47 119.8(2) . . ?
C38 C39 C34 121.3(3) . . ?
H39 C39 C34 119.4(2) . . ?
H39 C39 C38 119.4(2) . . ?
H18a C18 C11 109.5 . . ?
H18b C18 C11 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C11 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C37 C38 C39 119.3(3) . . ?
H38 C38 C39 120.3(2) . . ?
H38 C38 C37 120.3(2) . . ?
H17a C17 C13 109.5 . . ?
H17b C17 C13 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C13 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C36 C35 C34 122.2(3) . . ?
H35 C35 C34 118.88(19) . . ?
H35 C35 C36 118.9(2) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C52 C51 C50 119.7(3) . . ?
H51 C51 C50 120.15(18) . . ?
H51 C51 C52 120.1(2) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C52 C53 C54 120.7(3) . . ?
H53 C53 C54 119.65(19) . . ?
H53 C53 C52 119.65(18) . . ?
C51 C52 O3 124.2(3) . . ?
C53 C52 O3 116.5(3) . . ?
C53 C52 C51 119.3(3) . . ?
C38 C37 O1 123.7(4) . . ?
C36 C37 O1 115.2(3) . . ?
C36 C37 C38 121.0(4) . . ?
H48a C48 O2 109.5 . . ?
H48b C48 O2 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 O2 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H33a C33 O4 109.5 . . ?
H33b C33 O4 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 O4 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C37 C36 C35 119.8(4) . . ?
H36 C36 C35 120.1(2) . . ?
H36 C36 C37 120.1(2) . . ?
H40a C40 O1 109.5 . . ?
H40b C40 O1 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 O1 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H55a C55 O3 109.5 . . ?
H55b C55 O3 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 O3 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2372(7) . ?
Co1 Cl2 2.2352(8) . ?
Co1 N2 2.041(2) . ?
Co1 N1 2.286(2) . ?
Co1 N3 2.282(2) . ?
N2 C3 1.342(3) . ?
N2 C7 1.335(3) . ?
N1 C20 1.442(3) . ?
N1 C2 1.280(4) . ?
N3 C10 1.434(4) . ?
N3 C8 1.284(4) . ?
O2 C45 1.370(4) . ?
O2 C48 1.418(5) . ?
O4 C30 1.369(4) . ?
O4 C33 1.428(4) . ?
O3 C52 1.369(4) . ?
O3 C55 1.436(6) . ?
O1 C37 1.408(5) . ?
O1 C40 1.375(5) . ?
C20 C21 1.398(4) . ?
C20 C25 1.404(3) . ?
C23 C22 1.391(4) . ?
C23 C41 1.527(4) . ?
C23 C24 1.386(4) . ?
C22 C21 1.392(4) . ?
C22 H22 0.9300 . ?
C10 C15 1.395(4) . ?
C10 C11 1.402(4) . ?
C3 C2 1.487(4) . ?
C3 C4 1.388(4) . ?
C21 C19 1.515(4) . ?
C7 C8 1.491(4) . ?
C7 C6 1.385(4) . ?
C25 C26 1.527(4) . ?
C25 C24 1.392(4) . ?
C27 C26 1.523(4) . ?
C27 C32 1.392(4) . ?
C27 C28 1.390(4) . ?
C41 C42 1.536(4) . ?
C41 C49 1.526(4) . ?
C41 H41 0.9800 . ?
C26 C34 1.526(4) . ?
C26 H26 0.9800 . ?
C8 C9 1.505(4) . ?
C24 H24 0.9300 . ?
C2 C1 1.493(4) . ?
C42 C43 1.380(4) . ?
C42 C47 1.402(4) . ?
C15 C14 1.392(4) . ?
C15 C16 1.498(4) . ?
C14 C13 1.383(4) . ?
C14 H14 0.9300 . ?
C49 C50 1.377(4) . ?
C49 C54 1.394(4) . ?
C13 C12 1.388(4) . ?
C13 C17 1.510(4) . ?
C32 C31 1.377(4) . ?
C32 H32 0.9300 . ?
C11 C12 1.400(4) . ?
C11 C18 1.505(4) . ?
C6 C5 1.378(4) . ?
C6 H6 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C5 H5 0.9300 . ?
C34 C39 1.379(5) . ?
C34 C35 1.405(5) . ?
C45 C44 1.378(5) . ?
C45 C46 1.389(5) . ?
C43 C44 1.392(4) . ?
C43 H43 0.9300 . ?
C50 C51 1.386(4) . ?
C50 H50 0.9300 . ?
C30 C31 1.384(4) . ?
C30 C29 1.384(5) . ?
C28 C29 1.398(4) . ?
C28 H28 0.9300 . ?
C44 H44 0.9300 . ?
C31 H31 0.9300 . ?
C47 C46 1.377(4) . ?
C47 H47 0.9300 . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C29 H29 0.9300 . ?
C54 C53 1.381(5) . ?
C54 H54 0.9300 . ?
C46 H46 0.9300 . ?
C39 C38 1.437(5) . ?
C39 H39 0.9300 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C38 C37 1.353(5) . ?
C38 H38 0.9300 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9300 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C51 C52 1.374(4) . ?
C51 H51 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C53 C52 1.388(5) . ?
C53 H53 0.9300 . ?
C37 C36 1.358(6) . ?
C48 H48a 0.9600 . ?
C48 H48b 0.9600 . ?
C48 H48c 0.9600 . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C36 H36 0.9300 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C55 H55a 0.9600 . ?
C55 H55b 0.9600 . ?
C55 H55c 0.9600 . ?
