#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:32:23 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228435 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/09/7120974.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_7120974
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         'C36 H25.51 Cr K N8 O'
_chemical_formula_sum            'C36 H25.51 Cr K N8 O'
_chemical_formula_weight         677.25
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.1990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4386(2)
_cell_length_b                   14.7836(3)
_cell_length_c                   16.9880(3)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.93
_cell_measurement_theta_min      4.06
_cell_volume                     2967.61(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20306
_diffrn_reflns_theta_full        66.673
_diffrn_reflns_theta_max         66.673
_diffrn_reflns_theta_min         3.741
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.765
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.712
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1572P)²+12.8626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4363
_reflns_number_total             5238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc08781k2.cif
_cod_data_source_block           KPcCrEt
_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               7120974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_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
Cr1 Cr 0.45094(6) 0.38300(6) 0.45062(5) 0.0221(3) Uani 1 1 d . U . . .
K1 K 0.4634(3) 0.0538(2) 0.63959(19) 0.1118(10) Uani 1 1 d . U . . .
N1 N 0.4463(4) 0.2496(3) 0.6119(3) 0.0300(10) Uani 1 1 d . U . . .
C1 C 0.3474(4) 0.2760(4) 0.5587(3) 0.0263(11) Uani 1 1 d . U . . .
N2 N 0.3309(3) 0.3313(3) 0.4909(3) 0.0239(9) Uani 1 1 d . U . . .
C2 C 0.2387(5) 0.2495(4) 0.5654(3) 0.0280(11) Uani 1 1 d . U . . .
N3 N 0.1643(4) 0.3887(3) 0.3850(3) 0.0251(9) Uani 1 1 d . U . . .
C3 C 0.2074(5) 0.2001(4) 0.6251(4) 0.0336(12) Uani 1 1 d . U . . .
H3 H 0.262528 0.172533 0.670581 0.040 Uiso 1 1 calc R U . . .
N4 N 0.3342(4) 0.4474(3) 0.3626(3) 0.0249(9) Uani 1 1 d . U . . .
C4 C 0.0926(5) 0.1932(4) 0.6152(4) 0.0383(13) Uani 1 1 d . U . . .
H4 H 0.068802 0.159907 0.654632 0.046 Uiso 1 1 calc R U . . .
N5 N 0.4549(4) 0.5249(3) 0.2953(3) 0.0273(10) Uani 1 1 d . U . . .
C5 C 0.0115(5) 0.2337(4) 0.5490(4) 0.0348(13) Uani 1 1 d . U . . .
H5 H -0.066246 0.227585 0.544287 0.042 Uiso 1 1 calc R U . . .
N6 N 0.5702(4) 0.4529(3) 0.4229(3) 0.0247(9) Uani 1 1 d . U . . .
C6 C 0.0415(4) 0.2827(4) 0.4899(3) 0.0294(11) Uani 1 1 d . U . . .
H6 H -0.014366 0.309991 0.444629 0.035 Uiso 1 1 calc R U . . .
N7 N 0.7376(4) 0.3939(3) 0.5282(3) 0.0241(9) Uani 1 1 d . U . . .
C7 C 0.1564(4) 0.2910(4) 0.4986(3) 0.0257(10) Uani 1 1 d . U . . .
N8 N 0.5663(4) 0.3343(3) 0.5500(3) 0.0255(9) Uani 1 1 d . U . . .
C8 C 0.2162(4) 0.3409(4) 0.4531(3) 0.0241(10) Uani 1 1 d . U . . .
C9 C 0.2189(4) 0.4373(4) 0.3441(3) 0.0236(10) Uani 1 1 d . U . . .
C10 C 0.1628(4) 0.4873(4) 0.2686(3) 0.0259(11) Uani 1 1 d . U . . .
C11 C 0.0493(5) 0.5001(4) 0.2245(4) 0.0313(12) Uani 1 1 d . U . . .
H11 H -0.008900 0.475599 0.243356 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0242(5) 0.5495(5) 0.1525(4) 0.0420(14) Uani 1 1 d . U . . .
H12 H -0.052807 0.559258 0.121193 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1092(5) 0.5859(5) 0.1241(4) 0.0426(15) Uani 1 1 d . U . . .
H13 H 0.088876 0.618704 0.073442 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2220(5) 0.5748(4) 0.1685(4) 0.0343(13) Uani 1 1 d . U . . .
H14 H 0.279993 0.600027 0.149818 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2476(4) 0.5251(4) 0.2419(3) 0.0270(11) Uani 1 1 d . U . . .
C16 C 0.3555(4) 0.5000(4) 0.3019(3) 0.0248(10) Uani 1 1 d . U . . .
C17 C 0.5544(4) 0.5043(4) 0.3523(3) 0.0247(10) Uani 1 1 d . U . . .
C18 C 0.6627(4) 0.5294(4) 0.3449(3) 0.0270(11) Uani 1 1 d . U . . .
C19 C 0.6960(5) 0.5789(4) 0.2866(3) 0.0298(11) Uani 1 1 d . U . . .
H19 H 0.641529 0.606179 0.240640 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8105(5) 0.5871(4) 0.2975(4) 0.0327(12) Uani 1 1 d . U . . .
H20 H 0.834585 0.619806 0.257843 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8915(5) 0.5484(4) 0.3656(4) 0.0322(12) Uani 1 1 d . U . . .
H21 H 0.969483 0.555105 0.371291 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8603(4) 0.5005(4) 0.4247(3) 0.0269(11) Uani 1 1 d . U . . .
H22 H 0.915558 0.474841 0.471294 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7454(4) 0.4912(4) 0.4140(3) 0.0244(10) Uani 1 1 d . U . . .
C24 C 0.6858(4) 0.4428(4) 0.4608(3) 0.0241(10) Uani 1 1 d . U . . .
C25 C 0.6816(4) 0.3450(4) 0.5689(3) 0.0236(10) Uani 1 1 d . U . . .
C26 C 0.7384(4) 0.2920(4) 0.6416(3) 0.0262(11) Uani 1 1 d . U . . .
C27 C 0.8530(5) 0.2790(4) 0.6848(3) 0.0295(11) Uani 1 1 d . U . . .
H27 H 0.910518 0.308957 0.668876 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8792(5) 0.2202(4) 0.7523(4) 0.0349(13) Uani 1 1 d . U . . .
H28 H 0.956264 0.207985 0.781796 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7944(5) 0.1790(4) 0.7774(4) 0.0406(14) Uani 1 1 d . U . . .
H29 H 0.815170 0.140079 0.824237 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6811(5) 0.1933(4) 0.7359(4) 0.0361(13) Uani 1 1 d . U . . .
H30 H 0.623901 0.165714 0.754000 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6533(5) 0.2498(4) 0.6662(3) 0.0287(11) Uani 1 1 d . U . . .
C32 C 0.5459(4) 0.2775(4) 0.6077(3) 0.0261(11) Uani 1 1 d . U . . .
C33 C 0.4533(5) 0.2796(4) 0.3688(4) 0.0344(12) Uani 1 1 d . U . . .
H33A H 0.385383 0.241645 0.361905 0.041 Uiso 1 1 calc R U . . .
H33B H 0.445845 0.307170 0.314251 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5545(6) 0.2185(5) 0.3908(4) 0.0448(15) Uani 1 1 d . U . . .
H34A H 0.546207 0.174107 0.346518 0.067 Uiso 1 1 calc R U . . .
H34B H 0.560543 0.187033 0.442793 0.067 Uiso 1 1 calc R U . . .
H34C H 0.622941 0.254560 0.397586 0.067 Uiso 1 1 calc R U . . .
C35 C 0.731(2) 0.041(2) 0.5716(19) 0.106(8) Uani 0.51(2) 1 d . U P A 1
H35A H 0.764868 -0.014064 0.600361 0.159 Uiso 0.51(2) 1 calc R U P A 1
H35B H 0.757025 0.093450 0.608086 0.159 Uiso 0.51(2) 1 calc R U P A 1
H35C H 0.752374 0.048761 0.521282 0.159 Uiso 0.51(2) 1 calc R U P A 1
C36 C 0.567(2) -0.0273(15) 0.4775(15) 0.088(6) Uani 0.51(2) 1 d . U P A 1
H36A H 0.493933 -0.046827 0.483373 0.105 Uiso 0.51(2) 1 calc R U P A 1
H36B H 0.618850 -0.078306 0.500896 0.105 Uiso 0.51(2) 1 calc R U P A 1
O1 O 0.6031(17) 0.0346(15) 0.5484(14) 0.086(5) Uani 0.51(2) 1 d . U P A 1
C37 C 0.552(2) 0.0089(14) 0.5604(15) 0.077(4) Uani 0.49(2) 1 d . U P A 2
H37A H 0.591258 -0.043114 0.593869 0.092 Uiso 0.49(2) 1 calc R U P A 2
H37B H 0.487693 -0.019231 0.517406 0.092 Uiso 0.49(2) 1 calc R U P A 2
C38 C 0.720(3) 0.004(2) 0.551(3) 0.106(7) Uani 0.49(2) 1 d . U P A 2
H38A H 0.742436 -0.016291 0.606867 0.128 Uiso 0.49(2) 1 calc R U P A 2
H38B H 0.774162 0.010127 0.522655 0.128 Uiso 0.49(2) 1 calc R U P A 2
O2 O 0.6202(16) 0.0205(11) 0.5152(13) 0.074(4) Uani 0.49(2) 1 d . U P A 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'
H H 0.0000 0.0000 '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'
K K 0.3868 1.0657 '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'
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
N4 Cr1 N8 171.13(19) . .
N4 Cr1 N2 89.53(18) . .
N8 Cr1 N2 89.40(18) . .
N4 Cr1 N6 89.79(18) . .
N8 Cr1 N6 89.73(18) . .
N2 Cr1 N6 170.00(19) . .
N4 Cr1 C33 90.5(2) . .
N8 Cr1 C33 98.4(2) . .
N2 Cr1 C33 96.7(2) . .
N6 Cr1 C33 93.3(2) . .
C36 K1 O1 48.9(8) 3_656 .
C36 K1 O2 16.8(8) 3_656 3_656
C37 K1 O2 51.3(8) . 3_656
O1 K1 O2 61.5(4) . 3_656
C36 K1 N5 142.7(7) 3_656 4_566
O1 K1 N5 134.0(5) . 4_566
C36 K1 N1 93.1(7) 3_656 .
C37 K1 N1 103.7(6) . .
O1 K1 N1 92.3(5) . .
O2 K1 N1 104.8(4) 3_656 .
N5 K1 N1 121.15(16) 4_566 .
C36 K1 O1 12.3(8) 3_656 3_656
O1 K1 O1 54.0(7) . 3_656
N5 K1 O1 130.4(5) 4_566 3_656
N1 K1 O1 104.6(4) . 3_656
C37 K1 O2 10.3(6) . .
O2 K1 O2 56.8(6) 3_656 .
N5 K1 O2 135.2(3) 4_566 .
N1 K1 O2 94.1(3) . .
C36 K1 C30 119.2(7) 3_656 .
C37 K1 C30 90.1(6) . .
O1 K1 C30 77.2(5) . .
O2 K1 C30 135.6(5) 3_656 .
N5 K1 C30 93.13(16) 4_566 .
N1 K1 C30 58.91(14) . .
O1 K1 C30 128.9(4) 3_656 .
O2 K1 C30 81.9(3) . .
C36 K1 C38 29.0(10) 3_656 3_656
O1 K1 C38 77.7(9) . 3_656
N5 K1 C38 123.7(7) 4_566 3_656
N1 K1 C38 95.7(6) . 3_656
O1 K1 C38 25.8(8) 3_656 3_656
C30 K1 C38 143.2(7) . 3_656
C36 K1 C37 8.5(9) 3_656 3_656
O1 K1 C37 41.6(6) . 3_656
N5 K1 C37 140.7(4) 4_566 3_656
N1 K1 C37 97.3(4) . 3_656
O1 K1 C37 13.6(4) 3_656 3_656
C30 K1 C37 115.2(4) . 3_656
C36 K1 C16 139.1(7) 3_656 4_566
O1 K1 C16 154.9(5) . 4_566
N5 K1 C16 21.38(13) 4_566 4_566
N1 K1 C16 108.85(16) . 4_566
O1 K1 C16 128.8(5) 3_656 4_566
C30 K1 C16 101.66(15) . 4_566
C36 K1 H36A 25.0(3) 3_656 3_656
O1 K1 H36A 25.8(7) . 3_656
N5 K1 H36A 152.1(6) 4_566 3_656
N1 K1 H36A 85.7(6) . 3_656
O1 K1 H36A 33.8(8) 3_656 3_656
C30 K1 H36A 95.1(6) . 3_656
C16 K1 H36A 161.9(6) 4_566 3_656
C36 K1 H36B 25.0(3) 3_656 3_656
O1 K1 H36B 65.0(7) . 3_656
N5 K1 H36B 150.1(6) 4_566 3_656
N1 K1 H36B 72.1(6) . 3_656
O1 K1 H36B 33.8(7) 3_656 3_656
C30 K1 H36B 115.6(6) . 3_656
C16 K1 H36B 133.7(6) 4_566 3_656
H36A K1 H36B 39.4 3_656 3_656
C32 N1 C1 123.3(5) . .
C32 N1 K1 107.0(3) . .
C1 N1 K1 113.7(4) . .
N1 C1 N2 127.3(5) . .
N1 C1 C2 123.6(5) . .
N2 C1 C2 109.1(5) . .
C1 N2 C8 108.3(4) . .
C1 N2 Cr1 126.0(3) . .
C8 N2 Cr1 125.6(4) . .
C3 C2 C7 120.9(5) . .
C3 C2 C1 132.6(5) . .
C7 C2 C1 106.3(5) . .
C9 N3 C8 123.5(5) . .
C4 C3 C2 117.3(6) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C9 N4 C16 108.6(4) . .
C9 N4 Cr1 126.0(4) . .
C16 N4 Cr1 124.8(3) . .
C3 C4 C5 121.6(5) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C16 N5 C17 123.2(5) . .
C16 N5 K1 105.3(3) . 4_565
C17 N5 K1 106.0(3) . 4_565
C6 C5 C4 121.5(5) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C17 N6 C24 107.9(4) . .
C17 N6 Cr1 125.4(3) . .
C24 N6 Cr1 125.3(3) . .
C5 C6 C7 118.0(5) . .
C5 C6 H6 121.0 . .
C7 C6 H6 121.0 . .
C25 N7 C24 123.1(4) . .
C6 C7 C2 120.7(5) . .
C6 C7 C8 132.4(5) . .
C2 C7 C8 106.8(5) . .
C32 N8 C25 108.3(4) . .
C32 N8 Cr1 125.8(3) . .
C25 N8 Cr1 125.6(3) . .
N3 C8 N2 127.5(5) . .
N3 C8 C7 123.1(5) . .
N2 C8 C7 109.4(5) . .
N3 C9 N4 127.4(5) . .
N3 C9 C10 123.6(5) . .
N4 C9 C10 108.9(4) . .
C15 C10 C11 121.1(5) . .
C15 C10 C9 106.7(5) . .
C11 C10 C9 132.2(5) . .
C12 C11 C10 117.5(6) . .
C12 C11 H11 121.2 . .
C10 C11 H11 121.2 . .
C11 C12 C13 121.7(6) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C14 C13 C12 121.0(6) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 117.4(6) . .
C13 C14 H14 121.3 . .
C15 C14 H14 121.3 . .
C10 C15 C14 121.3(5) . .
C10 C15 C16 107.3(5) . .
C14 C15 C16 131.5(5) . .
N5 C16 N4 128.3(5) . .
N5 C16 C15 123.3(5) . .
N4 C16 C15 108.5(4) . .
N5 C16 K1 53.3(3) . 4_565
N4 C16 K1 131.9(3) . 4_565
C15 C16 K1 90.2(3) . 4_565
N5 C17 N6 126.8(5) . .
N5 C17 C18 123.6(5) . .
N6 C17 C18 109.6(4) . .
N5 C17 K1 52.5(3) . 4_565
N6 C17 K1 131.8(3) . 4_565
C18 C17 K1 89.0(3) . 4_565
C19 C18 C23 119.9(5) . .
C19 C18 C17 133.7(5) . .
C23 C18 C17 106.4(5) . .
C20 C19 C18 118.3(5) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C19 C20 C21 121.3(5) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C22 C21 C20 121.3(5) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 117.8(5) . .
C21 C22 H22 121.1 . .
C23 C22 H22 121.1 . .
C22 C23 C18 121.4(5) . .
C22 C23 C24 131.7(5) . .
C18 C23 C24 106.9(4) . .
N7 C24 N6 127.4(5) . .
N7 C24 C23 123.3(5) . .
N6 C24 C23 109.2(4) . .
N7 C25 N8 127.9(5) . .
N7 C25 C26 122.7(5) . .
N8 C25 C26 109.4(4) . .
C27 C26 C31 121.6(5) . .
C27 C26 C25 131.9(5) . .
C31 C26 C25 106.5(5) . .
C28 C27 C26 117.1(5) . .
C28 C27 H27 121.4 . .
C26 C27 H27 121.4 . .
C27 C28 C29 121.3(5) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C30 C29 C28 121.7(5) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 117.7(6) . .
C29 C30 K1 133.4(5) . .
C31 C30 K1 90.3(4) . .
C29 C30 H30 121.1 . .
C31 C30 H30 121.1 . .
K1 C30 H30 47.9 . .
C26 C31 C30 120.5(5) . .
C26 C31 C32 106.8(5) . .
C30 C31 C32 132.7(5) . .
N1 C32 N8 127.7(5) . .
N1 C32 C31 123.3(5) . .
N8 C32 C31 109.0(4) . .
C34 C33 Cr1 117.6(4) . .
C34 C33 H33A 107.9 . .
Cr1 C33 H33A 107.9 . .
C34 C33 H33B 107.9 . .
Cr1 C33 H33B 107.9 . .
H33A C33 H33B 107.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O1 C35 H35A 109.5 . .
O1 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O1 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O1 C36 K1 151.3(19) . 3_656
O1 C36 H36A 98.8 . .
K1 C36 H36A 98.8 3_656 .
O1 C36 H36B 98.8 . .
K1 C36 H36B 98.8 3_656 .
H36A C36 H36B 103.9 . .
C36 O1 C35 106.2(19) . .
C36 O1 K1 117.0(16) . .
C35 O1 K1 131.2(16) . .
C36 O1 K1 16.4(11) . 3_656
C35 O1 K1 101.7(14) . 3_656
K1 O1 K1 126.0(7) . 3_656
C36 O1 H36A 73.3(19) . 3_656
C35 O1 H36A 163(3) . 3_656
K1 O1 H36A 59.3(16) . 3_656
K1 O1 H36A 72.9(15) 3_656 3_656
O2 C37 K1 153.4(15) . .
K1 C37 K1 146.6(11) . 3_656
O2 C37 H37A 98.2 . .
K1 C37 H37A 98.2 . .
K1 C37 H37A 102.8 3_656 .
O2 C37 H37B 98.2 . .
K1 C37 H37B 98.2 . .
K1 C37 H37B 51.7 3_656 .
H37A C37 H37B 103.8 . .
K1 C37 H36A 90(2) . 3_656
K1 C37 H36A 64(2) 3_656 3_656
O2 C38 H38A 120.0 . .
K1 C38 H38A 140.4 3_656 .
O2 C38 H38B 120.0 . .
K1 C38 H38B 85.3 3_656 .
H38A C38 H38B 120.0 . .
C38 O2 C37 115(3) . .
C38 O2 K1 115(3) . .
C37 O2 K1 16.4(10) . .
K1 O2 K1 123.2(6) 3_656 .
K1 O2 H36A 92.5(13) 3_656 3_656
K1 O2 H36A 36.4(11) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N4 1.973(4) .
Cr1 N8 1.978(4) .
Cr1 N2 1.980(4) .
Cr1 N6 1.982(4) .
Cr1 C33 2.072(6) .
K1 C36 1.94(2) 3_656
K1 C37 2.09(3) .
K1 O1 2.68(2) .
K1 O2 2.737(19) 3_656
K1 N5 2.922(5) 4_566
K1 N1 2.930(6) .
K1 O1 3.31(2) 3_656
K1 O2 3.33(2) .
K1 C30 3.390(7) .
K1 C38 3.43(4) 3_656
K1 C37 3.47(3) 3_656
K1 C16 3.515(6) 4_566
K1 H36A 2.31(2) 3_656
K1 H36B 2.31(3) 3_656
N1 C32 1.329(7) .
N1 C1 1.336(7) .
C1 N2 1.376(7) .
C1 C2 1.447(7) .
N2 C8 1.376(6) .
C2 C3 1.399(8) .
C2 C7 1.410(8) .
N3 C9 1.324(7) .
N3 C8 1.337(7) .
C3 C4 1.389(8) .
C3 H3 0.9500 .
N4 C9 1.378(6) .
N4 C16 1.382(7) .
C4 C5 1.390(9) .
C4 H4 0.9500 .
N5 C16 1.328(7) .
N5 C17 1.348(7) .
C5 C6 1.380(8) .
C5 H5 0.9500 .
N6 C17 1.379(7) .
N6 C24 1.388(7) .
C6 C7 1.395(7) .
C6 H6 0.9500 .
N7 C25 1.335(7) .
N7 C24 1.338(7) .
C7 C8 1.434(7) .
N8 C32 1.374(7) .
N8 C25 1.377(7) .
C9 C10 1.457(7) .
C10 C15 1.389(8) .
C10 C11 1.389(7) .
C11 C12 1.374(9) .
C11 H11 0.9500 .
C12 C13 1.399(10) .
C12 H12 0.9500 .
C13 C14 1.380(8) .
C13 H13 0.9500 .
C14 C15 1.397(8) .
C14 H14 0.9500 .
C15 C16 1.457(7) .
C17 C18 1.441(7) .
C18 C19 1.394(8) .
C18 C23 1.415(7) .
C19 C20 1.383(8) .
C19 H19 0.9500 .
C20 C21 1.398(9) .
C20 H20 0.9500 .
C21 C22 1.379(8) .
C21 H21 0.9500 .
C22 C23 1.390(7) .
C22 H22 0.9500 .
C23 C24 1.436(7) .
C25 C26 1.447(7) .
C26 C27 1.398(8) .
C26 C31 1.400(8) .
C27 C28 1.394(8) .
C27 H27 0.9500 .
C28 C29 1.395(9) .
C28 H28 0.9500 .
C29 C30 1.382(9) .
C29 H29 0.9500 .
C30 C31 1.401(8) .
C30 H30 0.9500 .
C31 C32 1.452(7) .
C33 C34 1.498(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 O1 1.51(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 O1 1.47(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O2 1.32(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O2 1.22(4) .
C38 H38A 0.9500 .
C38 H38B 0.9500 .
