#------------------------------------------------------------------------------
#$Date: 2020-03-24 01:25:41 +0200 (Tue, 24 Mar 2020) $
#$Revision: 249628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003514.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_4003514
loop_
_publ_author_name
'Pfrunder, Michael C.'
'Whittaker, Jacob J.'
'Parsons, Simon'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Moggach, Stephen A.'
'Sharma, Neeraj'
'Micallef, Aaron S.'
'Clegg, Jack K.'
'McMurtrie, John C.'
_publ_section_title
;
 Controlling Spin Switching with Anionic Supramolecular Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00375
_journal_year                    2020
_chemical_formula_moiety         'C30 H22 Co N6, C6 F3 I3, 2(I)'
_chemical_formula_sum            'C36 H22 Co F3 I5 N6'
_chemical_formula_weight         1289.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3703(3)
_cell_length_b                   15.2991(2)
_cell_length_c                   24.2579(3)
_cell_measurement_reflns_used    32080
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8640
_cell_measurement_theta_min      3.2104
_cell_volume                     7559.91(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   58.00   92.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       20.2984  179.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -26.00   22.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       20.2984   99.0000 -100.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   25.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       20.2984    0.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega   60.00   86.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -       20.2984    0.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   49.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      -21.8609   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega -102.00  -73.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      -21.8609  179.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega  -97.00    7.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      -21.8609  -37.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
  8 omega  -44.00  -18.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      -21.8609   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   32.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      -21.8609   77.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega  -62.00  -32.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      -21.8609  179.0000   30.0000 30
;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0137465000
_diffrn_orient_matrix_UB_12      0.0161526000
_diffrn_orient_matrix_UB_13      -0.0248653000
_diffrn_orient_matrix_UB_21      -0.0316048000
_diffrn_orient_matrix_UB_22      0.0001960000
_diffrn_orient_matrix_UB_23      -0.0122647000
_diffrn_orient_matrix_UB_31      -0.0049644000
_diffrn_orient_matrix_UB_32      0.0434547000
_diffrn_orient_matrix_UB_33      0.0092940000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.927
_diffrn_reflns_theta_min         3.304
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+3.8767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7565
_reflns_number_total             9263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Coterpy2_I2_135TITFB_173K.cif
_cod_data_source_block           Coterpy2_I2_135TITFB_173K
_cod_database_code               4003514
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Co1N6C30H22I2C6I3F3
_chemical_oxdiff_usercomment     '[Co(terpy)2]I2 1,3,5 crystal 3'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C19(H19), C18(H18), C17(H17), C16(H16), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.26701(15) 0.05435(19) 0.45695(12) 0.0260(6) Uani 1 1 d . . . . .
C4 C 0.2529(2) -0.0010(2) 0.50095(14) 0.0424(9) Uani 1 1 d . . . . .
H4 H 0.283355 -0.007198 0.530371 0.051 Uiso 1 1 calc R . . . .
C3 C 0.1953(2) -0.0461(2) 0.50156(16) 0.0516(10) Uani 1 1 d . . . . .
H3 H 0.184954 -0.083533 0.531565 0.062 Uiso 1 1 calc R . . . .
C2 C 0.15270(19) -0.0369(2) 0.45863(17) 0.0466(10) Uani 1 1 d . . . . .
H2 H 0.113123 -0.069705 0.457669 0.056 Uiso 1 1 calc R . . . .
C1 C 0.16786(15) 0.0216(2) 0.41581(15) 0.0342(7) Uani 1 1 d . . . . .
H1 H 0.137591 0.028777 0.386367 0.041 Uiso 1 1 calc R . . . .
C6 C 0.32903(15) 0.10254(18) 0.45114(11) 0.0246(6) Uani 1 1 d . . . . .
C7 C 0.38494(17) 0.0880(2) 0.48277(14) 0.0366(8) Uani 1 1 d . . . . .
H7 H 0.384329 0.048088 0.512745 0.044 Uiso 1 1 calc R . . . .
C8 C 0.44119(17) 0.1332(2) 0.46942(15) 0.0426(9) Uani 1 1 d . . . . .
H8 H 0.480398 0.122286 0.489472 0.051 Uiso 1 1 calc R . . . .
C9 C 0.44165(15) 0.1942(2) 0.42734(14) 0.0351(8) Uani 1 1 d . . . . .
H9 H 0.480656 0.224532 0.417632 0.042 Uiso 1 1 calc R . . . .
C10 C 0.38318(13) 0.20933(19) 0.39990(12) 0.0239(6) Uani 1 1 d . . . . .
C11 C 0.37380(13) 0.27783(18) 0.35729(11) 0.0227(6) Uani 1 1 d . . . . .
C12 C 0.42429(15) 0.3326(2) 0.34047(15) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.466999 0.327157 0.355816 0.043 Uiso 1 1 calc R . . . .
C13 C 0.41103(18) 0.3952(2) 0.30083(16) 0.0432(9) Uani 1 1 d . . . . .
H13 H 0.444825 0.433150 0.288378 0.052 Uiso 1 1 calc R . . . .
C14 C 0.34840(17) 0.4022(2) 0.27948(15) 0.0384(8) Uani 1 1 d . . . . .
H14 H 0.338468 0.444345 0.251982 0.046 Uiso 1 1 calc R . . . .
C15 C 0.30050(15) 0.34620(18) 0.29914(12) 0.0272(6) Uani 1 1 d . . . . .
H15 H 0.257191 0.351564 0.285001 0.033 Uiso 1 1 calc R . . . .
C20 C 0.13992(13) 0.30366(17) 0.40357(11) 0.0200(6) Uani 1 1 d . . . . .
C19 C 0.10092(14) 0.35749(19) 0.43557(13) 0.0266(6) Uani 1 1 d . . . . .
H19 H 0.066806 0.391152 0.419375 0.032 Uiso 1 1 calc R . . . .
C18 C 0.11271(15) 0.3612(2) 0.49186(13) 0.0292(7) Uani 1 1 d . . . . .
H18 H 0.086642 0.397778 0.514738 0.035 Uiso 1 1 calc R . . . .
C17 C 0.16189(16) 0.31220(19) 0.51417(12) 0.0301(7) Uani 1 1 d . . . . .
H17 H 0.169587 0.312726 0.552791 0.036 Uiso 1 1 calc R . . . .
C16 C 0.20045(15) 0.2616(2) 0.47961(11) 0.0278(6) Uani 1 1 d . . . . .
H16 H 0.235425 0.228788 0.495181 0.033 Uiso 1 1 calc R . . . .
C21 C 0.12947(13) 0.28865(17) 0.34371(11) 0.0201(6) Uani 1 1 d . . . . .
C22 C 0.08387(14) 0.3323(2) 0.31101(13) 0.0284(7) Uani 1 1 d . . . . .
H22 H 0.055354 0.375015 0.326330 0.034 Uiso 1 1 calc R . . . .
C23 C 0.08131(15) 0.3116(2) 0.25544(13) 0.0326(7) Uani 1 1 d . . . . .
H23 H 0.051773 0.341886 0.231922 0.039 Uiso 1 1 calc R . . . .
C24 C 0.12138(14) 0.2472(2) 0.23403(12) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.119228 0.232188 0.196073 0.034 Uiso 1 1 calc R . . . .
C25 C 0.16464(13) 0.20516(17) 0.26890(11) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.21103(13) 0.13472(17) 0.25265(11) 0.0198(6) Uani 1 1 d . . . . .
C27 C 0.21312(16) 0.09778(19) 0.20042(12) 0.0281(7) Uani 1 1 d . . . . .
H27 H 0.182765 0.115410 0.172846 0.034 Uiso 1 1 calc R . . . .
C28 C 0.25986(17) 0.0352(2) 0.18912(13) 0.0338(7) Uani 1 1 d . . . . .
H28 H 0.262971 0.010382 0.153316 0.041 Uiso 1 1 calc R . . . .
C29 C 0.30178(17) 0.0091(2) 0.23009(14) 0.0355(8) Uani 1 1 d . . . . .
H29 H 0.334258 -0.034022 0.223097 0.043 Uiso 1 1 calc R . . . .
C30 C 0.29613(15) 0.04675(18) 0.28213(12) 0.0280(7) Uani 1 1 d . . . . .
H30 H 0.324615 0.027469 0.310659 0.034 Uiso 1 1 calc R . . . .
C33 C 0.55461(14) 0.64868(18) 0.31077(11) 0.0230(6) Uani 1 1 d . . . . .
C34 C 0.61203(13) 0.69563(17) 0.31632(11) 0.0214(6) Uani 1 1 d . . . . .
C35 C 0.63564(14) 0.72543(17) 0.36649(11) 0.0213(6) Uani 1 1 d . . . . .
C36 C 0.59828(14) 0.70603(18) 0.41259(11) 0.0222(6) Uani 1 1 d . . . . .
C31 C 0.53883(14) 0.66124(18) 0.41008(11) 0.0225(6) Uani 1 1 d . . . . .
C32 C 0.51894(14) 0.63402(18) 0.35862(12) 0.0238(6) Uani 1 1 d . . . . .
N1 N 0.22363(11) 0.06722(16) 0.41544(10) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.32895(11) 0.16270(14) 0.41104(9) 0.0198(5) Uani 1 1 d . . . . .
N3 N 0.31238(11) 0.28486(14) 0.33716(9) 0.0197(5) Uani 1 1 d . . . . .
N4 N 0.19041(11) 0.25710(15) 0.42510(9) 0.0217(5) Uani 1 1 d . . . . .
N5 N 0.16874(10) 0.22712(14) 0.32250(9) 0.0178(5) Uani 1 1 d . . . . .
N6 N 0.25200(11) 0.10914(15) 0.29344(9) 0.0208(5) Uani 1 1 d . . . . .
F2 F 0.64764(8) 0.71149(10) 0.27060(6) 0.0264(4) Uani 1 1 d . . . . .
F3 F 0.62109(8) 0.73072(11) 0.46218(6) 0.0302(4) Uani 1 1 d . . . . .
F1 F 0.46189(8) 0.59002(13) 0.35451(7) 0.0373(4) Uani 1 1 d . . . . .
Co1 Co 0.24576(2) 0.18280(2) 0.36722(2) 0.01572(7) Uani 1 1 d . . . . .
I5 I 0.44231(2) 0.49702(2) 0.12483(2) 0.03082(5) Uani 1 1 d . . . . .
I4 I 0.38978(2) 0.61050(2) 0.60389(2) 0.02980(5) Uani 1 1 d . . . . .
I2 I 0.52063(2) 0.59760(2) 0.23506(2) 0.02461(5) Uani 1 1 d . . . . .
I3 I 0.72443(2) 0.79456(2) 0.37345(2) 0.02474(5) Uani 1 1 d . . . . .
I1 I 0.48211(2) 0.63677(2) 0.48093(2) 0.02392(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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
C4 C5 C6 123.7(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 114.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C2 C1 H1 119.1 . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.1 . . ?
C7 C6 C5 124.8(3) . . ?
N2 C6 C5 114.4(2) . . ?
N2 C6 C7 120.8(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.5(3) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C11 124.3(3) . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C11 114.2(2) . . ?
C12 C11 C10 122.4(3) . . ?
N3 C11 C10 115.4(2) . . ?
N3 C11 C12 122.3(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 118.5 . . ?
N3 C15 C14 123.0(3) . . ?
N3 C15 H15 118.5 . . ?
C19 C20 C21 123.9(3) . . ?
N4 C20 C19 122.2(3) . . ?
N4 C20 C21 113.8(2) . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.9(3) . . ?
C16 C17 H17 120.5 . . ?
C17 C16 H16 118.7 . . ?
N4 C16 C17 122.6(3) . . ?
N4 C16 H16 118.7 . . ?
C22 C21 C20 125.3(3) . . ?
N5 C21 C20 113.5(2) . . ?
N5 C21 C22 121.1(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 125.5(2) . . ?
N5 C25 C24 121.0(3) . . ?
N5 C25 C26 113.4(2) . . ?
C27 C26 C25 123.8(3) . . ?
N6 C26 C25 114.1(2) . . ?
N6 C26 C27 122.1(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 118.8 . . ?
N6 C30 C29 122.4(3) . . ?
N6 C30 H30 118.8 . . ?
C34 C33 C32 116.5(2) . . ?
C34 C33 I2 123.7(2) . . ?
C32 C33 I2 119.7(2) . . ?
C33 C34 C35 123.5(2) . . ?
F2 C34 C33 118.0(2) . . ?
F2 C34 C35 118.5(2) . . ?
C34 C35 I3 122.32(19) . . ?
C36 C35 C34 116.6(3) . . ?
C36 C35 I3 121.1(2) . . ?
C35 C36 C31 123.2(3) . . ?
F3 C36 C35 118.2(2) . . ?
F3 C36 C31 118.6(2) . . ?
C36 C31 I1 121.9(2) . . ?
C32 C31 C36 116.4(2) . . ?
C32 C31 I1 121.7(2) . . ?
C31 C32 C33 123.7(3) . . ?
F1 C32 C33 118.1(2) . . ?
F1 C32 C31 118.2(2) . . ?
C5 N1 Co1 112.60(19) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Co1 127.4(2) . . ?
C6 N2 C10 120.7(2) . . ?
C6 N2 Co1 119.15(19) . . ?
C10 N2 Co1 120.17(19) . . ?
C11 N3 Co1 113.41(18) . . ?
C15 N3 C11 118.3(2) . . ?
C15 N3 Co1 128.1(2) . . ?
C20 N4 Co1 115.35(17) . . ?
C16 N4 C20 118.0(2) . . ?
C16 N4 Co1 126.68(19) . . ?
C21 N5 C25 120.7(2) . . ?
C21 N5 Co1 119.53(18) . . ?
C25 N5 Co1 118.84(18) . . ?
C26 N6 Co1 115.29(18) . . ?
C30 N6 C26 118.1(2) . . ?
C30 N6 Co1 126.3(2) . . ?
N1 Co1 N3 152.72(9) . . ?
N2 Co1 N1 76.51(9) . . ?
N2 Co1 N3 76.40(9) . . ?
N2 Co1 N4 100.26(9) . . ?
N2 Co1 N5 168.89(9) . . ?
N2 Co1 N6 108.22(9) . . ?
N4 Co1 N1 88.26(9) . . ?
N4 Co1 N3 99.60(8) . . ?
N5 Co1 N1 113.66(9) . . ?
N5 Co1 N3 93.60(8) . . ?
N5 Co1 N4 76.36(9) . . ?
N5 Co1 N6 76.82(9) . . ?
N6 Co1 N1 91.97(9) . . ?
N6 Co1 N3 93.47(8) . . ?
N6 Co1 N4 150.76(9) . . ?
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
C5 C4 1.392(4) . ?
C5 C6 1.470(4) . ?
C5 N1 1.354(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.362(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.363(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.405(5) . ?
C1 H1 0.9500 . ?
C1 N1 1.334(4) . ?
C6 C7 1.391(4) . ?
C6 N2 1.339(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 C11 1.485(4) . ?
C10 N2 1.343(4) . ?
C11 C12 1.387(4) . ?
C11 N3 1.347(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 N3 1.338(4) . ?
C20 C19 1.383(4) . ?
C20 C21 1.485(4) . ?
C20 N4 1.356(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.364(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C16 H16 0.9500 . ?
C16 N4 1.340(3) . ?
C21 C22 1.392(4) . ?
C21 N5 1.338(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 C26 1.487(4) . ?
C25 N5 1.346(3) . ?
C26 C27 1.388(4) . ?
C26 N6 1.352(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C30 N6 1.340(4) . ?
C33 C34 1.379(4) . ?
C33 C32 1.388(4) . ?
C33 I2 2.113(3) . ?
C34 C35 1.386(4) . ?
C34 F2 1.347(3) . ?
C35 C36 1.385(4) . ?
C35 I3 2.102(3) . ?
C36 C31 1.393(4) . ?
C36 F3 1.344(3) . ?
C31 C32 1.377(4) . ?
C31 I1 2.105(3) . ?
C32 F1 1.347(3) . ?
N1 Co1 2.167(2) . ?
N2 Co1 2.024(2) . ?
N3 Co1 2.194(2) . ?
N4 Co1 2.129(2) . ?
N5 Co1 2.024(2) . ?
N6 Co1 2.119(2) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C4 C3 C2 0.7(5) . . . . ?
C5 C6 C7 C8 174.5(3) . . . . ?
C5 C6 N2 C10 -177.6(2) . . . . ?
C5 C6 N2 Co1 2.5(3) . . . . ?
C4 C5 C6 C7 11.7(5) . . . . ?
C4 C5 C6 N2 -169.7(3) . . . . ?
C4 C5 N1 C1 -3.8(4) . . . . ?
C4 C5 N1 Co1 162.8(2) . . . . ?
C4 C3 C2 C1 -2.6(5) . . . . ?
C3 C2 C1 N1 1.4(5) . . . . ?
C2 C1 N1 C5 1.8(4) . . . . ?
C2 C1 N1 Co1 -162.6(2) . . . . ?
C6 C5 C4 C3 -177.0(3) . . . . ?
C6 C5 N1 C1 175.8(3) . . . . ?
C6 C5 N1 Co1 -17.6(3) . . . . ?
C6 C7 C8 C9 2.8(5) . . . . ?
C7 C6 N2 C10 1.1(4) . . . . ?
C7 C6 N2 Co1 -178.8(2) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C8 C9 C10 C11 174.4(3) . . . . ?
C8 C9 C10 N2 -4.3(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C9 C10 C11 N3 -177.1(3) . . . . ?
C9 C10 N2 C6 3.2(4) . . . . ?
C9 C10 N2 Co1 -176.9(2) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C10 C11 N3 C15 179.1(2) . . . . ?
C10 C11 N3 Co1 -6.1(3) . . . . ?
C11 C10 N2 C6 -175.6(2) . . . . ?
C11 C10 N2 Co1 4.3(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C11 N3 C15 0.9(4) . . . . ?
C12 C11 N3 Co1 175.7(2) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 N3 -1.1(5) . . . . ?
C14 C15 N3 C11 0.4(4) . . . . ?
C14 C15 N3 Co1 -173.5(2) . . . . ?
C20 C19 C18 C17 -0.1(4) . . . . ?
C20 C21 C22 C23 178.7(3) . . . . ?
C20 C21 N5 C25 179.1(2) . . . . ?
C20 C21 N5 Co1 -12.2(3) . . . . ?
C19 C20 C21 C22 6.5(4) . . . . ?
C19 C20 C21 N5 -173.3(3) . . . . ?
C19 C20 N4 C16 2.6(4) . . . . ?
C19 C20 N4 Co1 -177.7(2) . . . . ?
C19 C18 C17 C16 2.0(5) . . . . ?
C18 C17 C16 N4 -1.7(5) . . . . ?
C17 C16 N4 C20 -0.6(4) . . . . ?
C17 C16 N4 Co1 179.8(2) . . . . ?
C21 C20 C19 C18 175.3(3) . . . . ?
C21 C20 N4 C16 -175.2(2) . . . . ?
C21 C20 N4 Co1 4.5(3) . . . . ?
C21 C22 C23 C24 2.3(5) . . . . ?
C22 C21 N5 C25 -0.7(4) . . . . ?
C22 C21 N5 Co1 167.9(2) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C26 -180.0(3) . . . . ?
C23 C24 C25 N5 -1.1(4) . . . . ?
C24 C25 C26 C27 -4.9(4) . . . . ?
C24 C25 C26 N6 174.8(3) . . . . ?
C24 C25 N5 C21 2.0(4) . . . . ?
C24 C25 N5 Co1 -166.7(2) . . . . ?
C25 C26 C27 C28 177.5(3) . . . . ?
C25 C26 N6 C30 -179.1(2) . . . . ?
C25 C26 N6 Co1 -5.2(3) . . . . ?
C26 C25 N5 C21 -179.0(2) . . . . ?
C26 C25 N5 Co1 12.3(3) . . . . ?
C26 C27 C28 C29 1.9(4) . . . . ?
C27 C26 N6 C30 0.7(4) . . . . ?
C27 C26 N6 Co1 174.5(2) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 N6 -1.5(5) . . . . ?
C29 C30 N6 C26 1.2(4) . . . . ?
C29 C30 N6 Co1 -171.9(2) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C33 C34 C35 I3 178.7(2) . . . . ?
C34 C33 C32 C31 -2.0(4) . . . . ?
C34 C33 C32 F1 178.6(2) . . . . ?
C34 C35 C36 C31 -1.8(4) . . . . ?
C34 C35 C36 F3 177.2(2) . . . . ?
C35 C36 C31 C32 1.8(4) . . . . ?
C35 C36 C31 I1 -177.9(2) . . . . ?
C36 C31 C32 C33 0.2(4) . . . . ?
C36 C31 C32 F1 179.6(3) . . . . ?
C32 C33 C34 C35 2.0(4) . . . . ?
C32 C33 C34 F2 -179.6(2) . . . . ?
N1 C5 C4 C3 2.6(5) . . . . ?
N1 C5 C6 C7 -167.9(3) . . . . ?
N1 C5 C6 N2 10.7(4) . . . . ?
N2 C6 C7 C8 -4.0(4) . . . . ?
N2 C10 C11 C12 179.9(3) . . . . ?
N2 C10 C11 N3 1.7(3) . . . . ?
N3 C11 C12 C13 -1.3(4) . . . . ?
N4 C20 C19 C18 -2.3(4) . . . . ?
N4 C20 C21 C22 -175.7(3) . . . . ?
N4 C20 C21 N5 4.5(3) . . . . ?
N5 C21 C22 C23 -1.4(4) . . . . ?
N5 C25 C26 C27 176.1(2) . . . . ?
N5 C25 C26 N6 -4.1(3) . . . . ?
N6 C26 C27 C28 -2.3(4) . . . . ?
F2 C34 C35 C36 -178.6(2) . . . . ?
F2 C34 C35 I3 0.3(4) . . . . ?
F3 C36 C31 C32 -177.3(2) . . . . ?
F3 C36 C31 I1 3.0(4) . . . . ?
I2 C33 C34 C35 -176.8(2) . . . . ?
I2 C33 C34 F2 1.6(4) . . . . ?
I2 C33 C32 C31 176.9(2) . . . . ?
I2 C33 C32 F1 -2.6(4) . . . . ?
I3 C35 C36 C31 179.3(2) . . . . ?
I3 C35 C36 F3 -1.6(4) . . . . ?
I1 C31 C32 C33 180.0(2) . . . . ?
I1 C31 C32 F1 -0.6(4) . . . . ?
