#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:32:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/09/7120976.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_7120976
loop_
_publ_author_name
'Zhou, Wen'
'Leznoff, Daniel B.'
_publ_section_title
;
 Phthalocyanine as a redox-active platform for organometallic chemistry.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1829
_journal_page_last               1832
_journal_paper_doi               10.1039/c7cc08781k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C182 H84 Cr4 I2 Li2.04 N32 O10'
_chemical_formula_sum            'C182 H84 Cr4 I2 Li2.04 N32 O10'
_chemical_formula_weight         3354.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-09-09 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4994(14)
_cell_length_b                   24.2314(16)
_cell_length_c                   35.7646(18)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.99
_cell_measurement_theta_min      3.61
_cell_volume                     21232(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2346
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41403
_diffrn_reflns_theta_full        59.047
_diffrn_reflns_theta_max         59.047
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  0.6356
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       prism
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6929
_refine_ls_number_restraints     940
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.4574
_refine_ls_R_factor_gt           0.2937
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5450
_refine_ls_wR_factor_ref         0.6296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             6929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08781k2.cif
_cod_data_source_block           PcCrPhMeLiI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7120971--7120978.cif.
;
_cod_database_code               7120976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr2 Cr 0.250000 0.250000 0.250000 0.115(2) Uani 1 2 d S U P . .
N9 N 0.2720(8) 0.3191(10) 0.2217(6) 0.114(6) Uani 1 1 d . U . . .
N10 N 0.2318(9) 0.3903(11) 0.2613(7) 0.132(7) Uani 1 1 d . U . . .
N11 N 0.2159(8) 0.2972(10) 0.2874(6) 0.125(6) Uani 1 1 d . U . . .
N12 N 0.3181(9) 0.2778(11) 0.1711(6) 0.120(7) Uiso 1 1 d . U . . .
C39 C 0.2956(13) 0.3191(14) 0.1874(9) 0.129(9) Uiso 1 1 d . U . . .
C40 C 0.3022(11) 0.3779(12) 0.1766(8) 0.114(8) Uiso 1 1 d . U . . .
C41 C 0.3256(12) 0.3995(13) 0.1466(8) 0.133(9) Uiso 1 1 d . U . . .
H41 H 0.342618 0.375431 0.129192 0.159 Uiso 1 1 calc R U . . .
C42 C 0.3262(13) 0.4513(14) 0.1402(8) 0.144(10) Uiso 1 1 d . U . . .
H42 H 0.343106 0.464758 0.118083 0.172 Uiso 1 1 calc R U . . .
C43 C 0.3007(13) 0.4909(16) 0.1668(9) 0.174(11) Uani 1 1 d . U . . .
H43 H 0.300530 0.529634 0.162574 0.209 Uiso 1 1 calc R U . . .
C44 C 0.2760(12) 0.4658(14) 0.1997(9) 0.149(10) Uiso 1 1 d . U . . .
H44 H 0.258854 0.487332 0.218599 0.179 Uiso 1 1 calc R U . . .
C45 C 0.2790(12) 0.4077(13) 0.2020(8) 0.129(9) Uiso 1 1 d . U . . .
C46 C 0.2573(13) 0.3730(14) 0.2337(9) 0.125(9) Uiso 1 1 d . U . . .
C47 C 0.2080(12) 0.3561(15) 0.2870(10) 0.135(7) Uani 1 1 d . U . . .
C48 C 0.1857(11) 0.3757(15) 0.3218(9) 0.123(7) Uani 1 1 d . U . . .
C49 C 0.1683(11) 0.4266(14) 0.3352(9) 0.133(7) Uani 1 1 d . U . . .
H49 H 0.174496 0.459021 0.320854 0.159 Uiso 1 1 calc R U . . .
C50 C 0.1420(12) 0.4301(15) 0.3693(10) 0.147(9) Uani 1 1 d . U . . .
H50 H 0.137556 0.464849 0.381209 0.176 Uiso 1 1 calc R U . . .
C51 C 0.1225(12) 0.3833(13) 0.3857(10) 0.144(8) Uani 1 1 d . U . . .
H51 H 0.096072 0.386455 0.405004 0.173 Uiso 1 1 calc R U . . .
C52 C 0.1407(11) 0.3287(13) 0.3745(8) 0.134(8) Uani 1 1 d . U . . .
H52 H 0.135075 0.296466 0.389168 0.161 Uiso 1 1 calc R U . . .
C53 C 0.1675(11) 0.3286(14) 0.3399(9) 0.126(7) Uani 1 1 d . U . . .
C54 C 0.3150(12) 0.2290(14) 0.1801(8) 0.130(10) Uiso 1 1 d . U . . .
C115 C 0.3286(9) 0.2566(12) 0.3181(7) 0.053(8) Uiso 0.5 1 d G U P A 1
H115 H 0.294881 0.252205 0.330843 0.063 Uiso 0.5 1 calc R U P A 1
C116 C 0.3311(10) 0.2501(13) 0.2796(7) 0.070(8) Uani 0.5 1 d G U P A 1
C117 C 0.3805(12) 0.2566(14) 0.2610(6) 0.100(9) Uani 0.5 1 d G U P A 1
H117 H 0.382191 0.252114 0.234587 0.120 Uiso 0.5 1 calc R U P A 1
C118 C 0.4275(9) 0.2696(15) 0.2809(9) 0.130(11) Uani 0.5 1 d G U P A 1
H118 H 0.461216 0.273986 0.268213 0.156 Uiso 0.5 1 calc R U P A 1
C119 C 0.4250(10) 0.2761(15) 0.3195(9) 0.128(12) Uani 0.5 1 d G U P A 1
H119 H 0.457074 0.284968 0.333155 0.154 Uiso 0.5 1 calc R U P A 1
C120 C 0.3756(12) 0.2696(13) 0.3381(6) 0.113(10) Uani 0.5 1 d G U P A 1
H120 H 0.373907 0.274078 0.364470 0.136 Uiso 0.5 1 calc R U P A 1
Cr1 Cr 0.500000 0.500000 0.500000 0.115(2) Uani 1 2 d S U P B 1
N1 N 0.4377(9) 0.4698(9) 0.4720(6) 0.123(6) Uani 1 1 d . U . B 1
N2 N 0.3626(8) 0.5033(10) 0.5140(7) 0.124(6) Uani 1 1 d . U . B 1
N3 N 0.4532(8) 0.5310(9) 0.5392(6) 0.116(6) Uani 1 1 d . U . B 1
N4 N 0.4829(10) 0.4249(9) 0.4179(6) 0.124(7) Uiso 1 1 d . U . B 1
C7 C 0.4384(13) 0.4436(12) 0.4384(8) 0.122(7) Uani 1 1 d . U . B 1
C8 C 0.3847(12) 0.4265(11) 0.4278(8) 0.117(8) Uiso 1 1 d . U . B 1
C9 C 0.3588(14) 0.4025(12) 0.3978(9) 0.149(10) Uiso 1 1 d . U . B 1
H9 H 0.382013 0.388661 0.378711 0.179 Uiso 1 1 calc R U . B 1
C10 C 0.3058(14) 0.3960(12) 0.3920(8) 0.129(9) Uiso 1 1 d . U . B 1
H10 H 0.290643 0.377236 0.371073 0.154 Uiso 1 1 calc R U . B 1
C11 C 0.2767(13) 0.4188(12) 0.4187(9) 0.139(9) Uani 1 1 d . U . B 1
H11 H 0.238309 0.415752 0.415727 0.167 Uiso 1 1 calc R U . B 1
C12 C 0.2938(12) 0.4473(13) 0.4515(8) 0.140(9) Uani 1 1 d . U . B 1
H12 H 0.268683 0.459112 0.470073 0.168 Uiso 1 1 calc R U . B 1
C13 C 0.3441(12) 0.4560(13) 0.4543(8) 0.132(7) Uani 1 1 d . U . B 1
C14 C 0.3841(12) 0.4786(13) 0.4833(9) 0.127(7) Uani 1 1 d . U . B 1
C15 C 0.3971(12) 0.5283(12) 0.5388(8) 0.118(6) Uani 1 1 d . U . B 1
C16 C 0.3729(11) 0.5519(11) 0.5707(8) 0.118(6) Uani 1 1 d . U . B 1
C17 C 0.3219(12) 0.5571(12) 0.5865(8) 0.136(8) Uani 1 1 d . U . B 1
H17 H 0.291114 0.539052 0.575968 0.163 Uiso 1 1 calc R U . B 1
C18 C 0.3170(15) 0.5891(16) 0.6178(10) 0.177(10) Uani 1 1 d . U . B 1
H18 H 0.281866 0.601998 0.625020 0.212 Uiso 1 1 calc R U . B 1
C19 C 0.3633(14) 0.6037(14) 0.6400(9) 0.162(10) Uani 1 1 d . U . B 1
H19 H 0.359004 0.616960 0.664787 0.195 Uiso 1 1 calc R U . B 1
C20 C 0.4151(14) 0.5978(15) 0.6241(9) 0.159(9) Uani 1 1 d . U . B 1
H20 H 0.445646 0.613481 0.636520 0.191 Uiso 1 1 calc R U . B 1
C21 C 0.4224(11) 0.5722(13) 0.5938(9) 0.129(7) Uani 1 1 d . U . B 1
C22 C 0.5315(12) 0.4409(10) 0.4298(7) 0.097(7) Uiso 1 1 d . U . B 1
C122 C 0.4941(14) 0.5760(11) 0.4665(7) 0.061(14) Uiso 0.5 1 d G U P B 1
C123 C 0.4724(13) 0.5726(12) 0.4307(8) 0.082(12) Uiso 0.5 1 d G U P B 1
H123 H 0.461025 0.537903 0.421040 0.098 Uiso 0.5 1 calc R U P B 1
C124 C 0.4672(14) 0.6199(15) 0.4090(7) 0.135(13) Uani 0.5 1 d G U P B 1
H124 H 0.452360 0.617529 0.384501 0.162 Uiso 0.5 1 calc R U P B 1
C125 C 0.4838(16) 0.6706(12) 0.4231(10) 0.156(15) Uani 0.5 1 d G U P B 1
H125 H 0.480278 0.702956 0.408271 0.188 Uiso 0.5 1 calc R U P B 1
C126 C 0.5055(14) 0.6741(11) 0.4589(10) 0.141(14) Uani 0.5 1 d G U P B 1
H126 H 0.516860 0.708758 0.468582 0.169 Uiso 0.5 1 calc R U P B 1
C127 C 0.5107(13) 0.6268(14) 0.4806(7) 0.092(12) Uiso 0.5 1 d G U P B 1
H127 H 0.525526 0.629133 0.505121 0.110 Uiso 0.5 1 calc R U P B 1
I2 I 0.4587(11) 0.5784(10) 0.2985(7) 0.396(11) Uani 0.25 1 d D U P C 1
O1 O 0.488(2) 0.506(3) 0.3048(13) 0.241(10) Uani 0.5 1 d D U P C 1
O2 O 0.4353(13) 0.4358(19) 0.2627(10) 0.167(9) Uani 0.5 1 d D U P C 1
O3 O 0.5664(12) 0.4462(17) 0.2465(7) 0.177(10) Uani 0.5 1 d D U P C 1
C71 C 0.413(2) 0.406(2) 0.2339(14) 0.158(12) Uani 0.5 1 d D U P C 1
C72 C 0.437(2) 0.436(3) 0.3060(10) 0.177(11) Uani 0.5 1 d D U P C 1
C73 C 0.455(2) 0.478(2) 0.3292(19) 0.226(11) Uani 0.5 1 d D U P C 1
C74 C 0.520(2) 0.521(3) 0.3352(18) 0.254(12) Uani 0.5 1 d D U P C 1
C300 C 0.6206(16) 0.500000 0.250000 0.190(13) Uani 1 2 d DS TU P C 1
C301 C 0.6137(17) 0.4508(14) 0.2662(13) 0.188(13) Uani 0.5 1 d D U P C 1
C302 C 0.5660(19) 0.3847(18) 0.2590(12) 0.171(12) Uani 0.5 1 d D U P C 1
Li1 Li 0.503(2) 0.500000 0.250000 0.224(10) Uani 1 2 d DS TU P C 1
O7 O 0.299(3) 0.131(3) 0.5215(14) 0.314(19) Uani 0.5 1 d D U P D 1
O10 O 0.2655(19) 0.232(2) 0.4430(8) 0.257(18) Uani 0.5 1 d D U P D 1
C1 C 0.263(5) 0.095(4) 0.504(3) 0.29(2) Uani 0.5 1 d D U P D 1
C2 C 0.307(4) 0.178(3) 0.5010(15) 0.303(19) Uani 0.5 1 d D U P D 1
C3 C 0.299(3) 0.242(3) 0.4127(14) 0.28(3) Uani 0.5 1 d D U P D 1
C5 C 0.294(4) 0.175(3) 0.4621(14) 0.302(18) Uani 0.5 1 d D U P D 1
I1 I 0.1799(13) 0.2914(15) 0.4946(8) 0.490(18) Uani 0.25 1 d D U P E 2
Li2 Li 0.250000 0.190(2) 0.500000 0.320(19) Uani 0.02 2 d DS TU P E 2
C6 C 0.5061(12) 0.4049(12) 0.5417(7) 0.099(9) Uiso 1 1 d . . . F 2
C107 C 0.3409(8) 0.2585(9) 0.2937(5) 0.054(5) Uiso 1 1 d . U . G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
N11 Cr2 N11 180.0(11) 13 .
N11 Cr2 N9 91.7(10) 13 .
N11 Cr2 N9 88.3(10) . .
N11 Cr2 N9 88.3(10) 13 13
N11 Cr2 N9 91.7(10) . 13
N9 Cr2 N9 180.0 . 13
N11 Cr2 C116 86.8(9) 13 .
N11 Cr2 C116 93.2(9) . .
N9 Cr2 C116 89.9(9) . .
N9 Cr2 C116 90.1(9) 13 .
N11 Cr2 C116 93(3) 13 13
N11 Cr2 C116 87(3) . 13
N9 Cr2 C116 90(3) . 13
N9 Cr2 C116 90(3) 13 13
C116 Cr2 C116 180(4) . 13
C39 N9 C46 112(3) . .
C39 N9 Cr2 124(2) . .
C46 N9 Cr2 123(2) . .
C46 N10 C47 123(3) . .
C47 N11 C54 111(3) . 13
C47 N11 Cr2 129(2) . .
C54 N11 Cr2 119(2) 13 .
C54 N12 C39 127(3) . .
N12 C39 N9 126(3) . .
N12 C39 C40 126(3) . .
N9 C39 C40 106(3) . .
C45 C40 C41 123(3) . .
C45 C40 C39 108(3) . .
C41 C40 C39 130(3) . .
C42 C41 C40 123(3) . .
C41 C42 C43 121(3) . .
C44 C43 C42 115(3) . .
C45 C44 C43 116(3) . .
C40 C45 C44 123(3) . .
C40 C45 C46 112(3) . .
C44 C45 C46 125(3) . .
N10 C46 N9 133(3) . .
N10 C46 C45 126(4) . .
N9 C46 C45 101(3) . .
N10 C47 N11 123(3) . .
N10 C47 C48 123(4) . .
N11 C47 C48 112(3) . .
C53 C48 C49 118(3) . .
C53 C48 C47 105(3) . .
C49 C48 C47 135(4) . .
C50 C49 C48 120(4) . .
C51 C50 C49 119(4) . .
C50 C51 C52 122(3) . .
C53 C52 C51 113(3) . .
C48 C53 C52 124(3) . .
C48 C53 C54 115(3) . 13
C52 C53 C54 121(3) . 13
N12 C54 N11 129(3) . 13
N12 C54 C53 134(3) . 13
N11 C54 C53 96(3) 13 13
C116 C115 C120 120.0 . .
C117 C116 C115 120.0 . .
C117 C116 Cr2 123.0(14) . .
C115 C116 Cr2 115.3(14) . .
C116 C117 C118 120.0 . .
C117 C118 C119 120.0 . .
C120 C119 C118 120.0 . .
C119 C120 C115 120.0 . .
N3 Cr1 N3 180.0 . 9_666
N3 Cr1 N1 86.9(9) . 9_666
N3 Cr1 N1 93.1(9) 9_666 9_666
N3 Cr1 N1 93.1(9) . .
N3 Cr1 N1 86.9(9) 9_666 .
N1 Cr1 N1 180.0 9_666 .
N3 Cr1 C122 88.3(10) . 9_666
N3 Cr1 C122 91.7(10) 9_666 9_666
N1 Cr1 C122 89.1(10) 9_666 9_666
N1 Cr1 C122 90.9(10) . 9_666
N3 Cr1 C122 91.7(10) . .
N3 Cr1 C122 88.3(10) 9_666 .
N1 Cr1 C122 90.9(10) 9_666 .
N1 Cr1 C122 89.1(10) . .
C122 Cr1 C122 180.0(17) 9_666 .
C7 N1 C14 110(3) . .
C7 N1 Cr1 128(2) . .
C14 N1 Cr1 122(2) . .
C14 N2 C15 119(2) . .
C22 N3 C15 108(2) 9_666 .
C22 N3 Cr1 128.1(19) 9_666 .
C15 N3 Cr1 124(2) . .
C22 N4 C7 116(2) . .
N1 C7 N4 129(3) . .
N1 C7 C8 111(3) . .
N4 C7 C8 119(3) . .
C9 C8 C7 139(3) . .
C9 C8 C13 112(3) . .
C7 C8 C13 107(3) . .
C10 C9 C8 129(3) . .
C11 C10 C9 111(3) . .
C10 C11 C12 130(3) . .
C13 C12 C11 116(3) . .
C12 C13 C14 138(3) . .
C12 C13 C8 120(3) . .
C14 C13 C8 100(3) . .
N2 C14 N1 132(3) . .
N2 C14 C13 117(3) . .
N1 C14 C13 111(3) . .
N2 C15 N3 130(3) . .
N2 C15 C16 117(3) . .
N3 C15 C16 113(3) . .
C17 C16 C15 139(3) . .
C17 C16 C21 118(3) . .
C15 C16 C21 103(3) . .
C18 C17 C16 118(3) . .
C17 C18 C19 122(4) . .
C20 C19 C18 118(3) . .
C21 C20 C19 122(4) . .
C20 C21 C22 136(3) . 9_666
C20 C21 C16 120(3) . .
C22 C21 C16 103(3) 9_666 .
N4 C22 N3 131(3) . 9_666
N4 C22 C21 117(3) . 9_666
N3 C22 C21 112(3) 9_666 9_666
C123 C122 C127 120.0 . .
C123 C122 Cr1 118.4(17) . .
C127 C122 Cr1 121.6(17) . .
C122 C123 C124 120.0 . .
C125 C124 C123 120.0 . .
C124 C125 C126 120.0 . .
C127 C126 C125 120.0 . .
C126 C127 C122 120.0 . .
C71 I2 O1 123(3) 3_565 .
C71 I2 O2 36.2(12) 3_565 3_565
O1 I2 O2 94(2) . 3_565
C71 I2 C74 158(3) 3_565 .
O1 I2 C74 34.9(17) . .
O2 I2 C74 126.0(19) 3_565 .
C71 I2 Li1 89(2) 3_565 .
O1 I2 Li1 45.6(14) . .
O2 I2 Li1 53.3(15) 3_565 .
C74 I2 Li1 73.0(13) . .
C73 O1 C74 87.7(16) . .
C73 O1 I2 108(4) . .
C74 O1 I2 93(6) . .
C73 O1 Li1 134(5) . .
C74 O1 Li1 133(4) . .
I2 O1 Li1 92(2) . .
C71 O2 C72 140(5) . .
C71 O2 I2 45(3) . 3_565
C72 O2 I2 162(3) . 3_565
C71 O2 Li1 119(3) . .
C72 O2 Li1 100(3) . .
I2 O2 Li1 74.6(12) 3_565 .
C301 O3 C302 86(3) . .
C301 O3 C300 45.7(10) . .
C302 O3 C300 131(3) . .
C301 O3 Li1 124(3) . .
C302 O3 Li1 127(3) . .
C300 O3 Li1 95(3) . .
O2 C71 I2 98(3) . 3_565
C73 C72 O2 127(6) . .
O1 C73 C72 100(6) . .
O1 C73 C74 46.3(10) . .
C72 C73 C74 137(5) . .
O1 C74 C73 46.0(10) . .
O1 C74 I2 52(4) . .
C73 C74 I2 75(3) . .
C301 C300 C301 165(4) 3_565 .
C301 C300 O3 120(4) 3_565 .
C301 C300 O3 46.8(10) . .
C301 C300 O3 46.8(10) 3_565 3_565
C301 C300 O3 120(4) . 3_565
O3 C300 O3 89(3) . 3_565
C300 C301 O3 87.5(16) . .
C300 C301 C302 137(2) . .
O3 C301 C302 51.0(18) . .
O3 C302 C301 42.8(14) . .
O1 Li1 O1 158(4) 3_565 .
O1 Li1 O3 104.7(19) 3_565 3_565
O1 Li1 O3 92(2) . 3_565
O1 Li1 O3 92(2) 3_565 .
O1 Li1 O3 104.7(19) . .
O3 Li1 O3 81(3) 3_565 .
O1 Li1 O2 74(2) 3_565 3_565
O1 Li1 O2 90(2) . 3_565
O3 Li1 O2 97.3(13) 3_565 3_565
O3 Li1 O2 165.0(12) . 3_565
O1 Li1 O2 90(2) 3_565 .
O1 Li1 O2 74(2) . .
O3 Li1 O2 165.0(12) 3_565 .
O3 Li1 O2 97.3(13) . .
O2 Li1 O2 88(2) 3_565 .
O1 Li1 I2 42.8(18) 3_565 3_565
O1 Li1 I2 126(3) . 3_565
O3 Li1 I2 140.7(16) 3_565 3_565
O3 Li1 I2 79.8(10) . 3_565
O2 Li1 I2 93.0(18) 3_565 3_565
O2 Li1 I2 52.1(12) . 3_565
O1 Li1 I2 126(3) 3_565 .
O1 Li1 I2 42.8(17) . .
O3 Li1 I2 79.8(10) 3_565 .
O3 Li1 I2 140.7(16) . .
O2 Li1 I2 52.1(12) 3_565 .
O2 Li1 I2 93.0(18) . .
I2 Li1 I2 134(2) 3_565 .
C2 O7 C1 112(7) . .
C3 O10 C5 102.5(17) . .
C1 C1 O7 141(10) 8_545 .
O7 C2 C5 117(6) . .
C2 C5 O10 117(5) . .
I1 Li2 I1 70.4(16) 8_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr2 N11 1.95(2) 13
Cr2 N11 1.95(2) .
Cr2 N9 2.03(2) .
Cr2 N9 2.03(2) 13
Cr2 C116 2.25(2) .
Cr2 C116 2.25(2) 13
N9 C39 1.36(3) .
N9 C46 1.42(3) .
N10 C46 1.24(3) .
N10 C47 1.37(3) .
N11 C47 1.44(3) .
N11 C54 1.53(3) 13
N12 C54 1.23(3) .
N12 C39 1.28(3) .
C39 C40 1.49(3) .
C40 C45 1.29(3) .
C40 C41 1.32(3) .
C41 C42 1.28(4) .
C42 C43 1.49(4) .
C43 C44 1.46(4) .
C44 C45 1.41(4) .
C45 C46 1.51(3) .
C47 C48 1.44(4) .
C48 C53 1.39(4) .
C48 C49 1.39(4) .
C49 C50 1.38(4) .
C50 C51 1.36(4) .
C51 C52 1.45(4) .
C52 C53 1.40(3) .
C53 C54 1.63(4) 13
C115 C116 1.3900 .
C115 C120 1.3900 .
C116 C117 1.3900 .
C117 C118 1.3900 .
C118 C119 1.3900 .
C119 C120 1.3900 .
Cr1 N3 1.96(2) .
Cr1 N3 1.96(2) 9_666
Cr1 N1 1.97(2) 9_666
Cr1 N1 1.97(2) .
Cr1 C122 2.20(2) 9_666
Cr1 C122 2.20(2) .
N1 C7 1.36(3) .
N1 C14 1.39(3) .
N2 C14 1.36(3) .
N2 C15 1.37(3) .
N3 C22 1.35(3) 9_666
N3 C15 1.38(3) .
N4 C22 1.32(3) .
N4 C7 1.39(3) .
C7 C8 1.43(3) .
C8 C9 1.37(3) .
C8 C13 1.55(3) .
C9 C10 1.32(3) .
C10 C11 1.31(3) .
C11 C12 1.42(3) .
C12 C13 1.25(3) .
C13 C14 1.53(4) .
C15 C16 1.41(3) .
C16 C17 1.38(3) .
C16 C21 1.55(4) .
C17 C18 1.37(4) .
C18 C19 1.43(4) .
C19 C20 1.40(4) .
C20 C21 1.26(3) .
C21 C22 1.44(3) 9_666
C122 C123 1.3900 .
C122 C127 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C126 C127 1.3900 .
I2 C71 1.65(6) 3_565
I2 O1 1.90(6) .
I2 O2 2.29(4) 3_565
I2 C74 2.42(9) .
I2 Li1 2.796(18) .
O1 C73 1.38(2) .
O1 C74 1.384(19) .
O1 Li1 2.00(5) .
O2 C71 1.367(19) .
O2 C72 1.552(19) .
O2 Li1 2.33(6) .
O3 C301 1.362(19) .
O3 C302 1.555(19) .
O3 C300 1.867(19) .
O3 Li1 2.02(6) .
C72 C73 1.39(2) .
C73 C74 1.91(2) .
C300 C301 1.34(2) 3_565
C300 C301 1.34(2) .
C301 C302 2.00(6) .
O7 C2 1.37(2) .
O7 C1 1.38(2) .
O10 C3 1.37(2) .
O10 C5 1.69(2) .
C1 C1 0.70(18) 8_545
C2 C5 1.43(2) .
I1 Li2 3.00(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_4
C54 N12 C39 N9 13(5) . .
C54 N12 C39 C40 177(3) . .
C46 N9 C39 N12 172(3) . .
Cr2 N9 C39 N12 -16(4) . .
C46 N9 C39 C40 5(3) . .
Cr2 N9 C39 C40 177.4(15) . .
N12 C39 C40 C45 -172(3) . .
N9 C39 C40 C45 -6(3) . .
N12 C39 C40 C41 9(5) . .
N9 C39 C40 C41 176(3) . .
C45 C40 C41 C42 -1(5) . .
C39 C40 C41 C42 177(3) . .
C40 C41 C42 C43 1(5) . .
C41 C42 C43 C44 0(5) . .
C42 C43 C44 C45 -1(4) . .
C41 C40 C45 C44 1(5) . .
C39 C40 C45 C44 -178(3) . .
C41 C40 C45 C46 -178(3) . .
C39 C40 C45 C46 4(3) . .
C43 C44 C45 C40 0(4) . .
C43 C44 C45 C46 179(3) . .
C47 N10 C46 N9 -4(5) . .
C47 N10 C46 C45 172(3) . .
C39 N9 C46 N10 174(3) . .
Cr2 N9 C46 N10 2(5) . .
C39 N9 C46 C45 -3(3) . .
Cr2 N9 C46 C45 -175.4(15) . .
C40 C45 C46 N10 -178(3) . .
C44 C45 C46 N10 4(5) . .
C40 C45 C46 N9 0(3) . .
C44 C45 C46 N9 -179(3) . .
C46 N10 C47 N11 8(4) . .
C46 N10 C47 C48 170(3) . .
C54 N11 C47 N10 179(2) 13 .
Cr2 N11 C47 N10 -11(4) . .
C54 N11 C47 C48 15(3) 13 .
Cr2 N11 C47 C48 -174.4(18) . .
N10 C47 C48 C53 -178(3) . .
N11 C47 C48 C53 -14(3) . .
N10 C47 C48 C49 20(5) . .
N11 C47 C48 C49 -176(3) . .
C53 C48 C49 C50 11(4) . .
C47 C48 C49 C50 172(3) . .
C48 C49 C50 C51 -15(5) . .
C49 C50 C51 C52 17(5) . .
C50 C51 C52 C53 -16(4) . .
C49 C48 C53 C52 -12(4) . .
C47 C48 C53 C52 -177(3) . .
C49 C48 C53 C54 174(2) . 13
C47 C48 C53 C54 9(3) . 13
C51 C52 C53 C48 13(4) . .
C51 C52 C53 C54 -173(2) . 13
C39 N12 C54 N11 0(5) . 13
C39 N12 C54 C53 169(3) . 13
C120 C115 C116 C117 0.0 . .
C120 C115 C116 Cr2 -166(2) . .
C115 C116 C117 C118 0.0 . .
Cr2 C116 C117 C118 164(2) . .
C116 C117 C118 C119 0.0 . .
C117 C118 C119 C120 0.0 . .
C118 C119 C120 C115 0.0 . .
C116 C115 C120 C119 0.0 . .
C14 N1 C7 N4 -177(3) . .
Cr1 N1 C7 N4 10(4) . .
C14 N1 C7 C8 -8(3) . .
Cr1 N1 C7 C8 178.5(17) . .
C22 N4 C7 N1 -10(4) . .
C22 N4 C7 C8 -178(2) . .
N1 C7 C8 C9 175(3) . .
N4 C7 C8 C9 -15(5) . .
N1 C7 C8 C13 13(3) . .
N4 C7 C8 C13 -177(2) . .
C7 C8 C9 C10 -171(3) . .
C13 C8 C9 C10 -9(4) . .
C8 C9 C10 C11 3(5) . .
C9 C10 C11 C12 -1(5) . .
C10 C11 C12 C13 6(5) . .
C11 C12 C13 C14 -173(3) . .
C11 C12 C13 C8 -12(4) . .
C9 C8 C13 C12 14(4) . .
C7 C8 C13 C12 -179(3) . .
C9 C8 C13 C14 -179(2) . .
C7 C8 C13 C14 -11(3) . .
C15 N2 C14 N1 5(5) . .
C15 N2 C14 C13 -174(2) . .
C7 N1 C14 N2 -179(3) . .
Cr1 N1 C14 N2 -5(5) . .
C7 N1 C14 C13 0(3) . .
Cr1 N1 C14 C13 173.8(17) . .
C12 C13 C14 N2 -10(6) . .
C8 C13 C14 N2 -174(2) . .
C12 C13 C14 N1 171(4) . .
C8 C13 C14 N1 7(3) . .
C14 N2 C15 N3 -3(5) . .
C14 N2 C15 C16 -178(3) . .
C22 N3 C15 N2 -178(3) 9_666 .
Cr1 N3 C15 N2 3(4) . .
C22 N3 C15 C16 -3(3) 9_666 .
Cr1 N3 C15 C16 177.9(17) . .
N2 C15 C16 C17 2(5) . .
N3 C15 C16 C17 -173(3) . .
N2 C15 C16 C21 176(2) . .
N3 C15 C16 C21 0(3) . .
C15 C16 C17 C18 -174(3) . .
C21 C16 C17 C18 12(4) . .
C16 C17 C18 C19 -18(5) . .
C17 C18 C19 C20 17(5) . .
C18 C19 C20 C21 -12(6) . .
C19 C20 C21 C22 179(3) . 9_666
C19 C20 C21 C16 7(5) . .
C17 C16 C21 C20 -7(4) . .
C15 C16 C21 C20 177(3) . .
C17 C16 C21 C22 178(2) . 9_666
C15 C16 C21 C22 3(3) . 9_666
C7 N4 C22 N3 6(4) . 9_666
C7 N4 C22 C21 -172(2) . 9_666
C127 C122 C123 C124 0.0 . .
Cr1 C122 C123 C124 179(2) . .
C122 C123 C124 C125 0.0 . .
C123 C124 C125 C126 0.0 . .
C124 C125 C126 C127 0.0 . .
C125 C126 C127 C122 0.0 . .
C123 C122 C127 C126 0.0 . .
Cr1 C122 C127 C126 -179(2) . .
C72 O2 C71 I2 -154(5) . 3_565
Li1 O2 C71 I2 12(4) . 3_565
C71 O2 C72 C73 -167(6) . .
I2 O2 C72 C73 96(13) 3_565 .
Li1 O2 C72 C73 25(6) . .
C74 O1 C73 C72 -150(6) . .
I2 O1 C73 C72 117(5) . .
Li1 O1 C73 C72 7(8) . .
I2 O1 C73 C74 -93(6) . .
Li1 O1 C73 C74 156(8) . .
O2 C72 C73 O1 -22(7) . .
O2 C72 C73 C74 -55(11) . .
I2 O1 C74 C73 108(4) . .
Li1 O1 C74 C73 -157(8) . .
C73 O1 C74 I2 -108(4) . .
Li1 O1 C74 I2 95(7) . .
C301 O3 C300 C301 -172(3) . 3_565
C302 O3 C300 C301 173(3) . 3_565
Li1 O3 C300 C301 -37(2) . 3_565
C302 O3 C300 C301 -15(4) . .
Li1 O3 C300 C301 135(4) . .
C301 O3 C300 O3 -135(4) . 3_565
C302 O3 C300 O3 -150(4) . 3_565
Li1 O3 C300 O3 -0.002(0) . 3_565
C301 C300 C301 O3 30(3) 3_565 .
O3 C300 C301 O3 55(4) 3_565 .
C301 C300 C301 C302 43(5) 3_565 .
O3 C300 C301 C302 13(4) . .
O3 C300 C301 C302 68(6) 3_565 .
C302 O3 C301 C300 169(3) . .
Li1 O3 C301 C300 -59(4) . .
C300 O3 C301 C302 -169(3) . .
Li1 O3 C301 C302 133(3) . .
C300 O3 C302 C301 11(3) . .
Li1 O3 C302 C301 -131(4) . .
C2 O7 C1 C1 -51(46) . 8_545
C1 O7 C2 C5 -20(14) . .
O7 C2 C5 O10 142(8) . .
C3 O10 C5 C2 127(8) . .
