#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180158 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105480.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_7105480
loop_
_publ_author_name
'Widger, Peter C B'
'Ahmed, Syud M'
'Hirahata, Wataru'
'Thomas, Renee M'
'Lobkovsky, Emil B'
'Coates, Geoffrey W'
_publ_section_title
;
 Isospecific polymerization of racemic epoxides: a catalyst system for
 the synthesis of highly isotactic polyethers.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2935
_journal_page_last               2937
_journal_paper_doi               10.1039/b926888j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C76 H82 Co2 N8 O4, 2(C5 H5 N), 2(Cl) '
_chemical_formula_sum            'C86 H92 Cl2 Co2 N10 O4'
_chemical_formula_weight         1518.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 95.983(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7527(10)
_cell_length_b                   37.5983(15)
_cell_length_c                   11.4249(4)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.51
_cell_volume                     10147.6(7)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31936
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15586
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                11607
_reflns_number_total             15586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926888j.txt
_cod_data_source_block           pw2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7105480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.95390(2) 0.710392(13) 0.62048(4) 0.04854(14) Uani 1 1 d . . .
Co2 Co 0.81161(2) 0.842863(13) 0.86343(4) 0.04554(13) Uani 1 1 d . . .
O1 O 0.89564(11) 0.68332(6) 0.6731(2) 0.0484(7) Uani 1 1 d . . .
O2 O 0.90373(11) 0.74993(6) 0.6141(2) 0.0466(7) Uani 1 1 d . . .
O3 O 0.82969(11) 0.81495(6) 0.7345(2) 0.0442(6) Uani 1 1 d . . .
O4 O 0.87999(11) 0.86680(6) 0.84882(19) 0.0430(6) Uani 1 1 d . . .
N1 N 1.00377(15) 0.67198(9) 0.6158(3) 0.0572(10) Uani 1 1 d . . .
N2 N 1.01585(15) 0.73744(9) 0.5785(3) 0.0524(9) Uani 1 1 d . . .
N3 N 0.74443(14) 0.81823(9) 0.8834(3) 0.0500(9) Uani 1 1 d . . .
N4 N 0.79198(15) 0.87141(9) 0.9899(3) 0.0530(9) Uani 1 1 d . . .
N5 N 0.92453(15) 0.69924(8) 0.4568(3) 0.0499(9) Uani 1 1 d . . .
N6 N 0.97927(14) 0.72073(9) 0.7855(3) 0.0534(9) Uani 1 1 d . . .
N7 N 0.77080(14) 0.87672(8) 0.7524(3) 0.0472(8) Uani 1 1 d . . .
N8 N 0.85392(15) 0.80978(9) 0.9732(3) 0.0541(9) Uani 1 1 d . . .
C1 C 0.89195(19) 0.64805(11) 0.6753(3) 0.0532(11) Uani 1 1 d . . .
C2 C 0.84149(18) 0.63290(10) 0.7135(3) 0.0500(11) Uani 1 1 d . . .
C3 C 0.8371(2) 0.59554(13) 0.7082(4) 0.0717(14) Uani 1 1 d . . .
H3A H 0.8043 0.5849 0.7339 0.086 Uiso 1 1 calc R . .
C4 C 0.8778(3) 0.57318(13) 0.6677(5) 0.0812(16) Uani 1 1 d . . .
C5 C 0.9254(2) 0.58814(14) 0.6366(4) 0.0758(14) Uani 1 1 d . . .
H5A H 0.9536 0.5731 0.6099 0.091 Uiso 1 1 calc R . .
C6 C 0.9358(2) 0.62567(11) 0.6419(4) 0.0609(12) Uani 1 1 d . . .
C7 C 0.9879(2) 0.63790(12) 0.6169(4) 0.0609(12) Uani 1 1 d . . .
H7A H 1.0149 0.6206 0.5989 0.073 Uiso 1 1 calc R . .
C8 C 1.0606(2) 0.68017(14) 0.5877(5) 0.0822(16) Uani 1 1 d . . .
H8A H 1.0647 0.6739 0.5049 0.099 Uiso 1 1 calc R . .
H8B H 1.0889 0.6666 0.6395 0.099 Uiso 1 1 calc R . .
C9 C 1.06934(19) 0.71965(13) 0.6067(4) 0.0627(13) Uani 1 1 d . . .
H9A H 1.0838 0.7243 0.6897 0.075 Uiso 1 1 calc R . .
H9B H 1.0974 0.7286 0.5557 0.075 Uiso 1 1 calc R . .
C10 C 1.0130(2) 0.76741(12) 0.5353(3) 0.0570(12) Uani 1 1 d . . .
H10A H 1.0477 0.7774 0.5160 0.068 Uiso 1 1 calc R . .
C11 C 0.9629(2) 0.78933(11) 0.5102(3) 0.0554(12) Uani 1 1 d . . .
C12 C 0.9667(2) 0.82067(12) 0.4505(4) 0.0606(12) Uani 1 1 d . . .
H12A H 1.0029 0.8280 0.4314 0.073 Uiso 1 1 calc R . .
C13 C 0.9207(2) 0.84212(12) 0.4166(4) 0.0651(13) Uani 1 1 d . . .
C14 C 0.9239(3) 0.87408(12) 0.3532(4) 0.0701(14) Uani 1 1 d . . .
H14A H 0.9596 0.8821 0.3334 0.084 Uiso 1 1 calc R . .
C15 C 0.8775(3) 0.89331(14) 0.3206(4) 0.0807(16) Uani 1 1 d . . .
H15A H 0.8811 0.9147 0.2779 0.097 Uiso 1 1 calc R . .
C16 C 0.8260(3) 0.88336(13) 0.3463(4) 0.0764(16) Uani 1 1 d . . .
H16A H 0.7940 0.8975 0.3204 0.092 Uiso 1 1 calc R . .
C17 C 0.8193(2) 0.85268(12) 0.4102(4) 0.0648(13) Uani 1 1 d . . .
H17A H 0.7826 0.8458 0.4279 0.078 Uiso 1 1 calc R . .
C18 C 0.8678(2) 0.83115(11) 0.4498(3) 0.0548(12) Uani 1 1 d . . .
C19 C 0.86277(18) 0.79924(10) 0.5175(3) 0.0473(10) Uani 1 1 d . . .
C20 C 0.90928(18) 0.77834(10) 0.5480(3) 0.0454(10) Uani 1 1 d . . .
C21 C 0.80701(18) 0.78910(10) 0.5497(3) 0.0478(10) Uani 1 1 d . . .
C22 C 0.76581(19) 0.77152(10) 0.4716(3) 0.0523(11) Uani 1 1 d . . .
C23 C 0.7769(2) 0.76445(11) 0.3497(3) 0.0587(12) Uani 1 1 d . . .
H23A H 0.8119 0.7713 0.3230 0.070 Uiso 1 1 calc R . .
C24 C 0.7367(2) 0.74808(13) 0.2758(4) 0.0735(14) Uani 1 1 d . . .
H24A H 0.7446 0.7441 0.1971 0.088 Uiso 1 1 calc R . .
C25 C 0.6868(2) 0.73720(14) 0.3062(5) 0.0833(17) Uani 1 1 d . . .
H25A H 0.6607 0.7252 0.2512 0.100 Uiso 1 1 calc R . .
C26 C 0.6732(2) 0.74412(12) 0.4250(4) 0.0709(14) Uani 1 1 d . . .
H26A H 0.6377 0.7371 0.4486 0.085 Uiso 1 1 calc R . .
C27 C 0.7126(2) 0.76105(10) 0.5035(4) 0.0566(12) Uani 1 1 d . . .
C28 C 0.69954(19) 0.77027(11) 0.6169(3) 0.0551(11) Uani 1 1 d . . .
H28A H 0.6640 0.7636 0.6410 0.066 Uiso 1 1 calc R . .
C29 C 0.73722(18) 0.78875(10) 0.6934(3) 0.0472(10) Uani 1 1 d . . .
C30 C 0.7187(2) 0.79657(10) 0.8062(3) 0.0562(12) Uani 1 1 d . . .
H30A H 0.6854 0.7851 0.8261 0.067 Uiso 1 1 calc R . .
C31 C 0.7241(2) 0.82354(13) 1.0002(4) 0.0672(13) Uani 1 1 d . . .
H31A H 0.7411 0.8055 1.0565 0.081 Uiso 1 1 calc R . .
H31B H 0.6824 0.8211 0.9944 0.081 Uiso 1 1 calc R . .
C32 C 0.7412(2) 0.86005(15) 1.0415(5) 0.0898(17) Uani 1 1 d . . .
H32A H 0.7100 0.8769 1.0188 0.108 Uiso 1 1 calc R . .
H32B H 0.7486 0.8602 1.1284 0.108 Uiso 1 1 calc R . .
C33 C 0.81714(18) 0.90075(11) 1.0209(3) 0.0502(11) Uani 1 1 d . . .
H33A H 0.8001 0.9151 1.0760 0.060 Uiso 1 1 calc R . .
C34 C 0.86713(16) 0.91372(9) 0.9814(3) 0.0380(9) Uani 1 1 d . . .
C35 C 0.88845(17) 0.94610(10) 1.0337(3) 0.0459(10) Uani 1 1 d . . .
H35A H 0.8679 0.9577 1.0897 0.055 Uiso 1 1 calc R . .
C36 C 0.93681(19) 0.96052(10) 1.0057(3) 0.0507(11) Uani 1 1 d . . .
C37 C 0.96823(17) 0.94180(10) 0.9312(3) 0.0463(10) Uani 1 1 d . . .
H37A H 1.0039 0.9511 0.9161 0.056 Uiso 1 1 calc R . .
C38 C 0.95055(16) 0.91038(10) 0.8777(3) 0.0435(10) Uani 1 1 d . . .
C39 C 0.89782(17) 0.89552(10) 0.9011(3) 0.0429(10) Uani 1 1 d . . .
C40 C 0.79198(18) 0.79845(10) 0.6665(3) 0.0446(10) Uani 1 1 d . . .
C41 C 0.8625(2) 0.53293(14) 0.6606(4) 0.117(2) Uani 1 1 d D . .
C42 C 0.8054(3) 0.5292(2) 0.5763(7) 0.172(4) Uani 1 1 d D . .
H42A H 0.7938 0.5041 0.5724 0.258 Uiso 1 1 calc R . .
H42B H 0.8115 0.5375 0.4973 0.258 Uiso 1 1 calc R . .
H42C H 0.7758 0.5435 0.6070 0.258 Uiso 1 1 calc R . .
C43 C 0.8483(3) 0.51953(19) 0.7756(5) 0.135(3) Uani 1 1 d D . .
H43A H 0.8823 0.5199 0.8322 0.203 Uiso 1 1 calc R . .
H43B H 0.8341 0.4951 0.7666 0.203 Uiso 1 1 calc R . .
H43C H 0.8191 0.5347 0.8043 0.203 Uiso 1 1 calc R . .
C44 C 0.9045(3) 0.51183(17) 0.5977(6) 0.138(3) Uani 1 1 d D . .
H44A H 0.9410 0.5110 0.6465 0.207 Uiso 1 1 calc R . .
H44B H 0.9095 0.5232 0.5223 0.207 Uiso 1 1 calc R . .
H44C H 0.8904 0.4876 0.5837 0.207 Uiso 1 1 calc R . .
C45 C 0.79896(19) 0.65558(11) 0.7645(4) 0.0591(12) Uani 1 1 d D . .
C46 C 0.8265(2) 0.67561(13) 0.8749(4) 0.0768(15) Uani 1 1 d D . .
H46A H 0.8578 0.6904 0.8530 0.115 Uiso 1 1 calc R . .
H46B H 0.8410 0.6583 0.9348 0.115 Uiso 1 1 calc R . .
H46C H 0.7981 0.6908 0.9065 0.115 Uiso 1 1 calc R . .
C47 C 0.7727(2) 0.68335(14) 0.6748(5) 0.0854(17) Uani 1 1 d D . .
H47A H 0.8028 0.6982 0.6482 0.128 Uiso 1 1 calc R . .
H47B H 0.7461 0.6984 0.7124 0.128 Uiso 1 1 calc R . .
H47C H 0.7527 0.6711 0.6072 0.128 Uiso 1 1 calc R . .
C48 C 0.7494(2) 0.63380(13) 0.8040(5) 0.0784(15) Uani 1 1 d D . .
H48A H 0.7305 0.6209 0.7364 0.118 Uiso 1 1 calc R . .
H48B H 0.7223 0.6499 0.8358 0.118 Uiso 1 1 calc R . .
H48C H 0.7638 0.6168 0.8649 0.118 Uiso 1 1 calc R . .
C49 C 0.9626(2) 0.99556(11) 1.0608(4) 0.0643(13) Uani 1 1 d D . .
C50 C 1.0181(2) 0.98768(14) 1.1356(4) 0.0790(16) Uani 1 1 d D . .
H50A H 1.0340 1.0099 1.1700 0.119 Uiso 1 1 calc R . .
H50B H 1.0450 0.9770 1.0862 0.119 Uiso 1 1 calc R . .
H50C H 1.0111 0.9711 1.1987 0.119 Uiso 1 1 calc R . .
C51 C 0.9746(3) 1.02214(13) 0.9686(4) 0.0852(17) Uani 1 1 d D . .
H51A H 0.9913 1.0436 1.0067 0.128 Uiso 1 1 calc R . .
H51B H 0.9392 1.0284 0.9211 0.128 Uiso 1 1 calc R . .
H51C H 1.0011 1.0118 0.9178 0.128 Uiso 1 1 calc R . .
C52 C 0.9198(2) 1.01082(13) 1.1427(4) 0.0768(15) Uani 1 1 d D . .
H52A H 0.9352 1.0327 1.1800 0.115 Uiso 1 1 calc R . .
H52B H 0.9136 0.9933 1.2036 0.115 Uiso 1 1 calc R . .
H52C H 0.8838 1.0160 1.0960 0.115 Uiso 1 1 calc R . .
C53 C 0.98765(16) 0.88855(10) 0.7976(3) 0.0525(11) Uani 1 1 d D . .
C54 C 1.04394(17) 0.90838(12) 0.7867(4) 0.0638(13) Uani 1 1 d D . .
H54A H 1.0360 0.9314 0.7482 0.096 Uiso 1 1 calc R . .
H54B H 1.0678 0.8941 0.7397 0.096 Uiso 1 1 calc R . .
H54C H 1.0637 0.9122 0.8653 0.096 Uiso 1 1 calc R . .
C55 C 0.95817(18) 0.88354(11) 0.6757(3) 0.0548(11) Uani 1 1 d D . .
H55A H 0.9487 0.9068 0.6404 0.082 Uiso 1 1 calc R . .
H55B H 0.9234 0.8698 0.6800 0.082 Uiso 1 1 calc R . .
H55C H 0.9832 0.8707 0.6273 0.082 Uiso 1 1 calc R . .
C56 C 1.0040(2) 0.85302(11) 0.8583(4) 0.0678(13) Uani 1 1 d D . .
H56A H 1.0275 0.8393 0.8092 0.102 Uiso 1 1 calc R . .
H56B H 0.9696 0.8395 0.8693 0.102 Uiso 1 1 calc R . .
H56C H 1.0252 0.8576 0.9350 0.102 Uiso 1 1 calc R . .
C57 C 0.8703(2) 0.69702(11) 0.4338(4) 0.0571(12) Uani 1 1 d . . .
H57A H 0.8470 0.7032 0.4933 0.069 Uiso 1 1 calc R . .
C58 C 0.8442(2) 0.68561(11) 0.3227(4) 0.0562(11) Uani 1 1 d . . .
H58A H 0.8042 0.6850 0.3066 0.067 Uiso 1 1 calc R . .
C59 C 0.8785(3) 0.67548(12) 0.2394(4) 0.0773(16) Uani 1 1 d . . .
H59A H 0.8628 0.6654 0.1670 0.093 Uiso 1 1 calc R . .
C60 C 0.9345(3) 0.67991(13) 0.2616(4) 0.0742(15) Uani 1 1 d . . .
H60A H 0.9588 0.6753 0.2023 0.089 Uiso 1 1 calc R . .
C61 C 0.9566(2) 0.69143(12) 0.3737(4) 0.0630(13) Uani 1 1 d . . .
H61A H 0.9965 0.6937 0.3902 0.076 Uiso 1 1 calc R . .
C62 C 0.9847(2) 0.75421(12) 0.8245(3) 0.0613(13) Uani 1 1 d . . .
H62A H 0.9734 0.7730 0.7716 0.074 Uiso 1 1 calc R . .
C63 C 1.0057(3) 0.76257(14) 0.9368(4) 0.0814(16) Uani 1 1 d . . .
H63A H 1.0098 0.7867 0.9606 0.098 Uiso 1 1 calc R . .
C64 C 1.0212(2) 0.73479(14) 1.0173(4) 0.0792(16) Uani 1 1 d . . .
H64A H 1.0370 0.7396 1.0956 0.095 Uiso 1 1 calc R . .
C65 C 1.0125(2) 0.70046(14) 0.9769(4) 0.0732(14) Uani 1 1 d . . .
H65A H 1.0209 0.6810 1.0290 0.088 Uiso 1 1 calc R . .
C66 C 0.99186(19) 0.69411(11) 0.8625(3) 0.0554(11) Uani 1 1 d . . .
H66A H 0.9863 0.6702 0.8367 0.067 Uiso 1 1 calc R . .
C67 C 0.79843(19) 0.89162(11) 0.6688(3) 0.0523(11) Uani 1 1 d . . .
H67A H 0.8355 0.8834 0.6593 0.063 Uiso 1 1 calc R . .
C68 C 0.7766(2) 0.91747(12) 0.5981(4) 0.0592(12) Uani 1 1 d . . .
H68A H 0.7988 0.9276 0.5422 0.071 Uiso 1 1 calc R . .
C69 C 0.7245(3) 0.92921(16) 0.6045(5) 0.0903(18) Uani 1 1 d . . .
H69A H 0.7092 0.9477 0.5542 0.108 Uiso 1 1 calc R . .
C70 C 0.6915(2) 0.91321(13) 0.6897(5) 0.0755(15) Uani 1 1 d . . .
H70 H 0.6535 0.9201 0.6974 0.091 Uiso 1 1 calc R . .
C71 C 0.7194(2) 0.88693(12) 0.7599(4) 0.0621(13) Uani 1 1 d . . .
H71A H 0.6991 0.8758 0.8173 0.075 Uiso 1 1 calc R . .
C72 C 0.8467(2) 0.77404(12) 0.9664(4) 0.0660(13) Uani 1 1 d . . .
H72A H 0.8223 0.7643 0.9033 0.079 Uiso 1 1 calc R . .
C73 C 0.8729(2) 0.75220(13) 1.0459(4) 0.0746(15) Uani 1 1 d . . .
H73A H 0.8672 0.7273 1.0381 0.090 Uiso 1 1 calc R . .
C74 C 0.9079(2) 0.76515(12) 1.1383(4) 0.0699(14) Uani 1 1 d . . .
H74A H 0.9257 0.7495 1.1960 0.084 Uiso 1 1 calc R . .
C75 C 0.9169(2) 0.80088(12) 1.1463(4) 0.0650(13) Uani 1 1 d . . .
H75A H 0.9421 0.8107 1.2079 0.078 Uiso 1 1 calc R . .
C76 C 0.8889(2) 0.82189(12) 1.0646(3) 0.0566(12) Uani 1 1 d . . .
H76A H 0.8942 0.8469 1.0719 0.068 Uiso 1 1 calc R . .
Cl2 Cl 0.58182(7) 0.75885(4) 0.81328(12) 0.0899(4) Uani 1 1 d . . .
Cl1 Cl 0.59986(9) 0.89376(6) 0.92548(17) 0.1321(7) Uani 1 1 d . . .
N1P N 0.7769(2) 0.96978(15) 0.2253(5) 0.1062(17) Uani 1 1 d D . .
C1P C 0.7236(3) 0.96809(18) 0.1963(6) 0.113(2) Uani 1 1 d D . .
H1PA H 0.7098 0.9563 0.1254 0.136 Uiso 1 1 calc R . .
C2P C 0.6853(4) 0.9831(2) 0.2659(7) 0.136(3) Uani 1 1 d D . .
H2PA H 0.6460 0.9780 0.2520 0.163 Uiso 1 1 calc R . .
C3P C 0.7062(3) 1.00578(19) 0.3568(6) 0.112(2) Uani 1 1 d D . .
H3PA H 0.6817 1.0201 0.3977 0.134 Uiso 1 1 calc R . .
C4P C 0.7629(3) 1.0065(2) 0.3841(7) 0.126(3) Uani 1 1 d D . .
H4PA H 0.7799 1.0191 0.4506 0.152 Uiso 1 1 calc R . .
C5P C 0.7940(3) 0.9885(2) 0.3134(6) 0.117(2) Uani 1 1 d D . .
H5PA H 0.8338 0.9901 0.3316 0.141 Uiso 1 1 calc R . .
N2P N 0.6373(3) 0.88806(15) 0.2629(5) 0.1077(17) Uani 1 1 d D . .
C6P C 0.6027(4) 0.90044(17) 0.3458(7) 0.124(3) Uani 1 1 d D . .
H6PA H 0.5819 0.9218 0.3314 0.148 Uiso 1 1 calc R . .
C7P C 0.5988(4) 0.8819(2) 0.4476(7) 0.130(3) Uani 1 1 d D . .
H7PA H 0.5743 0.8885 0.5046 0.156 Uiso 1 1 calc R . .
C8P C 0.6344(3) 0.8524(2) 0.4594(6) 0.122(3) Uani 1 1 d D . .
H8PA H 0.6347 0.8372 0.5258 0.146 Uiso 1 1 calc R . .
C9P C 0.6682(3) 0.8460(2) 0.3748(8) 0.139(3) Uani 1 1 d D . .
H9PA H 0.6951 0.8273 0.3865 0.167 Uiso 1 1 calc R . .
C10P C 0.6659(3) 0.86384(19) 0.2790(7) 0.110(2) Uani 1 1 d D . .
H10B H 0.6887 0.8567 0.2196 0.132 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
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
O1 Co1 N1 94.64(14) . . ?
O1 Co1 N2 175.70(13) . . ?
N1 Co1 N2 84.05(16) . . ?
O1 Co1 O2 87.48(11) . . ?
N1 Co1 O2 176.08(13) . . ?
N2 Co1 O2 94.07(13) . . ?
O1 Co1 N6 87.81(13) . . ?
N1 Co1 N6 92.77(14) . . ?
N2 Co1 N6 88.16(14) . . ?
O2 Co1 N6 90.61(12) . . ?
O1 Co1 N5 89.37(13) . . ?
N1 Co1 N5 88.36(14) . . ?
N2 Co1 N5 94.68(14) . . ?
O2 Co1 N5 88.36(12) . . ?
N6 Co1 N5 177.04(15) . . ?
N3 Co2 O4 177.87(13) . . ?
N3 Co2 O3 94.91(12) . . ?
O4 Co2 O3 85.88(10) . . ?
N3 Co2 N4 84.67(14) . . ?
O4 Co2 N4 94.60(13) . . ?
O3 Co2 N4 178.48(14) . . ?
N3 Co2 N8 89.70(14) . . ?
O4 Co2 N8 88.31(13) . . ?
O3 Co2 N8 90.20(12) . . ?
N4 Co2 N8 91.26(14) . . ?
N3 Co2 N7 91.69(14) . . ?
O4 Co2 N7 90.29(12) . . ?
O3 Co2 N7 89.61(12) . . ?
N4 Co2 N7 88.94(14) . . ?
N8 Co2 N7 178.61(15) . . ?
C1 O1 Co1 127.0(2) . . ?
C20 O2 Co1 123.6(2) . . ?
C40 O3 Co2 122.6(2) . . ?
C39 O4 Co2 127.4(2) . . ?
C7 N1 C8 118.3(4) . . ?
C7 N1 Co1 124.0(3) . . ?
C8 N1 Co1 116.6(3) . . ?
C10 N2 C9 121.6(4) . . ?
C10 N2 Co1 125.7(3) . . ?
C9 N2 Co1 112.6(3) . . ?
C30 N3 C31 121.4(4) . . ?
C30 N3 Co2 124.7(3) . . ?
C31 N3 Co2 113.8(3) . . ?
C33 N4 C32 121.3(4) . . ?
C33 N4 Co2 123.4(3) . . ?
C32 N4 Co2 114.9(3) . . ?
C57 N5 C61 118.8(4) . . ?
C57 N5 Co1 117.0(3) . . ?
C61 N5 Co1 124.0(3) . . ?
C62 N6 C66 118.4(3) . . ?
C62 N6 Co1 121.1(3) . . ?
C66 N6 Co1 120.5(3) . . ?
C71 N7 C67 117.5(4) . . ?
C71 N7 Co2 123.5(3) . . ?
C67 N7 Co2 118.9(3) . . ?
C76 N8 C72 116.3(4) . . ?
C76 N8 Co2 121.0(3) . . ?
C72 N8 Co2 122.5(3) . . ?
O1 C1 C6 122.3(4) . . ?
O1 C1 C2 117.4(4) . . ?
C6 C1 C2 120.3(4) . . ?
C3 C2 C1 116.3(4) . . ?
C3 C2 C45 122.5(4) . . ?
C1 C2 C45 121.0(4) . . ?
C4 C3 C2 124.3(5) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C41 126.3(5) . . ?
C3 C4 C41 115.9(5) . . ?
C4 C5 C6 123.2(5) . . ?
C7 C6 C1 123.8(4) . . ?
C7 C6 C5 118.3(4) . . ?
C1 C6 C5 117.8(4) . . ?
N1 C7 C6 125.6(4) . . ?
N1 C8 C9 107.1(4) . . ?
N2 C9 C8 108.6(4) . . ?
N2 C10 C11 127.5(4) . . ?
C12 C11 C20 120.1(4) . . ?
C12 C11 C10 119.4(4) . . ?
C20 C11 C10 120.6(4) . . ?
C11 C12 C13 123.4(5) . . ?
C12 C13 C14 123.9(5) . . ?
C12 C13 C18 117.0(4) . . ?
C14 C13 C18 119.0(5) . . ?
C15 C14 C13 121.1(5) . . ?
C16 C15 C14 122.1(5) . . ?
C15 C16 C17 120.5(5) . . ?
C16 C17 C18 120.0(5) . . ?
C13 C18 C19 121.0(4) . . ?
C13 C18 C17 117.1(4) . . ?
C19 C18 C17 121.9(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 C21 120.9(3) . . ?
C18 C19 C21 118.8(4) . . ?
O2 C20 C19 118.9(4) . . ?
O2 C20 C11 123.0(3) . . ?
C19 C20 C11 118.1(3) . . ?
C22 C21 C19 123.2(3) . . ?
C22 C21 C40 118.0(4) . . ?
C19 C21 C40 118.8(3) . . ?
C27 C22 C21 123.2(4) . . ?
C27 C22 C23 116.7(4) . . ?
C21 C22 C23 120.0(4) . . ?
C24 C23 C22 119.3(5) . . ?
C25 C24 C23 124.4(5) . . ?
C24 C25 C26 118.6(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 C22 121.7(4) . . ?
C28 C27 C22 117.3(4) . . ?
C29 C28 C27 121.3(4) . . ?
C28 C29 C40 123.0(4) . . ?
C28 C29 C30 115.8(4) . . ?
C40 C29 C30 121.1(3) . . ?
N3 C30 C29 124.8(4) . . ?
N3 C31 C32 107.8(4) . . ?
N4 C32 C31 110.5(4) . . ?
N4 C33 C34 126.5(4) . . ?
C33 C34 C39 123.7(3) . . ?
C33 C34 C35 116.0(3) . . ?
C39 C34 C35 120.2(3) . . ?
C36 C35 C34 121.4(4) . . ?
C35 C36 C37 118.2(4) . . ?
C35 C36 C49 123.8(4) . . ?
C37 C36 C49 117.7(4) . . ?
C36 C37 C38 123.5(4) . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C53 123.0(4) . . ?
C39 C38 C53 117.6(3) . . ?
O4 C39 C34 122.9(4) . . ?
O4 C39 C38 119.8(3) . . ?
C34 C39 C38 117.2(3) . . ?
O3 C40 C29 126.4(3) . . ?
O3 C40 C21 116.6(4) . . ?
C29 C40 C21 117.0(3) . . ?
C43 C41 C44 117.8(5) . . ?
C43 C41 C4 111.0(5) . . ?
C44 C41 C4 111.8(5) . . ?
C43 C41 C42 104.5(5) . . ?
C44 C41 C42 103.3(5) . . ?
C4 C41 C42 107.4(5) . . ?
C2 C45 C47 111.8(4) . . ?
C2 C45 C48 112.4(4) . . ?
C47 C45 C48 106.6(4) . . ?
C2 C45 C46 110.5(4) . . ?
C47 C45 C46 108.4(4) . . ?
C48 C45 C46 106.8(4) . . ?
C51 C49 C50 107.9(4) . . ?
C51 C49 C52 111.1(4) . . ?
C50 C49 C52 108.3(4) . . ?
C51 C49 C36 112.0(3) . . ?
C50 C49 C36 110.1(4) . . ?
C52 C49 C36 107.4(4) . . ?
C55 C53 C56 112.3(3) . . ?
C55 C53 C54 108.0(3) . . ?
C56 C53 C54 106.0(3) . . ?
C55 C53 C38 111.7(3) . . ?
C56 C53 C38 108.8(3) . . ?
C54 C53 C38 109.7(3) . . ?
N5 C57 C58 122.3(4) . . ?
C59 C58 C57 118.0(5) . . ?
C60 C59 C58 119.1(5) . . ?
C59 C60 C61 118.8(5) . . ?
N5 C61 C60 122.7(5) . . ?
N6 C62 C63 122.9(4) . . ?
C62 C63 C64 119.1(5) . . ?
C65 C64 C63 117.0(5) . . ?
C66 C65 C64 120.6(4) . . ?
N6 C66 C65 121.9(4) . . ?
C68 C67 N7 123.3(4) . . ?
C69 C68 C67 121.2(5) . . ?
C68 C69 C70 118.3(5) . . ?
C71 C70 C69 115.1(5) . . ?
N7 C71 C70 124.6(4) . . ?
C73 C72 N8 121.7(4) . . ?
C72 C73 C74 120.8(4) . . ?
C73 C74 C75 118.9(4) . . ?
C76 C75 C74 118.0(4) . . ?
C75 C76 N8 124.1(4) . . ?
C5P N1P C1P 117.6(6) . . ?
N1P C1P C2P 121.5(7) . . ?
C1P C2P C3P 118.1(7) . . ?
C4P C3P C2P 116.9(7) . . ?
C5P C4P C3P 116.9(7) . . ?
N1P C5P C4P 127.9(7) . . ?
C10P N2P C6P 122.6(6) . . ?
C7P C6P N2P 120.3(6) . . ?
C6P C7P C8P 113.2(7) . . ?
C9P C8P C7P 118.5(7) . . ?
C10P C9P C8P 123.1(7) . . ?
N2P C10P C9P 122.0(8) . . ?
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 O1 1.867(3) . ?
Co1 N1 1.872(3) . ?
Co1 N2 1.891(4) . ?
Co1 O2 1.902(3) . ?
Co1 N6 1.958(3) . ?
Co1 N5 1.972(3) . ?
Co2 N3 1.880(3) . ?
Co2 O4 1.879(3) . ?
Co2 O3 1.894(2) . ?
Co2 N4 1.897(3) . ?
Co2 N8 1.966(3) . ?
Co2 N7 1.978(3) . ?
O1 C1 1.329(5) . ?
O2 C20 1.322(4) . ?
O3 C40 1.282(5) . ?
O4 C39 1.284(4) . ?
N1 C7 1.336(6) . ?
N1 C8 1.453(6) . ?
N2 C10 1.230(5) . ?
N2 C9 1.442(6) . ?
N3 C30 1.304(5) . ?
N3 C31 1.479(5) . ?
N4 C33 1.287(5) . ?
N4 C32 1.461(6) . ?
N5 C57 1.291(6) . ?
N5 C61 1.311(5) . ?
N6 C62 1.337(6) . ?
N6 C66 1.346(5) . ?
N7 C71 1.292(6) . ?
N7 C67 1.336(5) . ?
N8 C76 1.345(5) . ?
N8 C72 1.356(6) . ?
C1 C6 1.422(6) . ?
C1 C2 1.435(6) . ?
C2 C3 1.410(6) . ?
C2 C45 1.487(6) . ?
C3 C4 1.396(7) . ?
C4 C5 1.344(8) . ?
C4 C41 1.557(7) . ?
C5 C6 1.432(7) . ?
C6 C7 1.378(6) . ?
C8 C9 1.511(7) . ?
C10 C11 1.453(6) . ?
C11 C12 1.369(6) . ?
C11 C20 1.446(6) . ?
C12 C13 1.381(7) . ?
C13 C14 1.409(6) . ?
C13 C18 1.410(7) . ?
C14 C15 1.339(8) . ?
C15 C16 1.339(8) . ?
C16 C17 1.383(7) . ?
C17 C18 1.443(6) . ?
C18 C19 1.439(5) . ?
C19 C20 1.371(6) . ?
C19 C21 1.462(6) . ?
C21 C22 1.417(6) . ?
C21 C40 1.460(5) . ?
C22 C27 1.409(6) . ?
C22 C23 1.468(6) . ?
C23 C24 1.355(6) . ?
C24 C25 1.335(8) . ?
C25 C26 1.452(7) . ?
C26 C27 1.381(6) . ?
C27 C28 1.406(6) . ?
C28 C29 1.373(6) . ?
C29 C40 1.415(6) . ?
C29 C30 1.435(6) . ?
C31 C32 1.494(7) . ?
C33 C34 1.401(5) . ?
C34 C39 1.407(5) . ?
C34 C35 1.426(5) . ?
C35 C36 1.339(6) . ?
C36 C37 1.382(6) . ?
C36 C49 1.558(6) . ?
C37 C38 1.375(5) . ?
C38 C39 1.422(6) . ?
C38 C53 1.567(5) . ?
C41 C43 1.479(6) . ?
C41 C44 1.514(6) . ?
C41 C42 1.585(6) . ?
C45 C47 1.547(6) . ?
C45 C48 1.540(6) . ?
C45 C46 1.554(6) . ?
C49 C51 1.500(6) . ?
C49 C50 1.524(7) . ?
C49 C52 1.562(6) . ?
C53 C55 1.504(5) . ?
C53 C56 1.536(5) . ?
C53 C54 1.547(5) . ?
C57 C58 1.419(6) . ?
C58 C59 1.370(7) . ?
C59 C60 1.338(8) . ?
C60 C61 1.402(7) . ?
C62 C63 1.363(6) . ?
C63 C64 1.415(7) . ?
C64 C65 1.379(7) . ?
C65 C66 1.368(6) . ?
C67 C68 1.334(6) . ?
C68 C69 1.323(7) . ?
C69 C70 1.444(8) . ?
C70 C71 1.396(7) . ?
C72 C73 1.330(7) . ?
C73 C74 1.363(7) . ?
C74 C75 1.362(6) . ?
C75 C76 1.344(6) . ?
N1P C5P 1.261(8) . ?
N1P C1P 1.276(8) . ?
C1P C2P 1.388(9) . ?
C2P C3P 1.396(9) . ?
C3P C4P 1.350(9) . ?
C4P C5P 1.332(9) . ?
N2P C10P 1.139(8) . ?
N2P C6P 1.397(9) . ?
C6P C7P 1.368(10) . ?
C7P C8P 1.391(10) . ?
C8P C9P 1.341(10) . ?
C9P C10P 1.280(10) . ?
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
_platon_squeeze_void_content
1 0.277 0.000 -0.021 1610 616 ' '
2 0.777 0.500 -0.057 1610 616 ' '
