#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317454.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_4317454
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Penglin Huang'
'Carlos A. Murillo'
_publ_section_title
;
 The First Oxidation of a Cr24+ Paddlewheel Complex to an Isostructural
 Stable Product
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              317
_journal_page_last               320
_journal_paper_doi               10.1021/ic010925v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C70 H77 Cr2 N12 O0.5'
_chemical_formula_weight         1198.44
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.545(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.944(3)
_cell_length_b                   21.305(3)
_cell_length_c                   23.537(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      41.6
_cell_measurement_theta_min      18.2
_cell_volume                     12479(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker SMART area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64843
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         28216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         -0.153
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²+3.4041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1584
_refine_ls_wR_factor_obs         0.1366
_reflns_number_observed          18279
_reflns_number_total             28218
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010925v_1.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+3.4041P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+3.4041P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12478.7(29)
_cod_original_formula_sum        'C70 H77 Cr2 N12 O0.50'
_cod_database_code               4317454
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr1 Cr 0.12363(2) 0.28558(2) 0.29215(2) 0.01974(11) Uani 1 d . .
Cr2 Cr 0.10291(2) 0.29276(2) 0.36069(2) 0.02030(11) Uani 1 d . .
Cr3 Cr 0.37103(2) 0.72157(2) 0.66930(2) 0.01849(11) Uani 1 d . .
Cr4 Cr 0.41651(2) 0.65383(2) 0.71076(2) 0.01821(11) Uani 1 d . .
N1 N 0.09479(10) 0.19814(13) 0.37064(11) 0.0244(6) Uani 1 d . .
N2 N 0.11704(11) 0.09691(13) 0.34579(13) 0.0309(6) Uani 1 d . .
N3 N 0.13230(10) 0.18900(13) 0.29869(11) 0.0239(6) Uani 1 d . .
N4 N 0.02180(9) 0.29894(13) 0.30788(11) 0.0244(6) Uani 1 d . .
N5 N -0.04589(10) 0.28852(15) 0.20806(12) 0.0313(7) Uani 1 d . .
N6 N 0.04673(10) 0.27549(13) 0.22784(11) 0.0240(6) Uani 1 d . .
N7 N 0.10728(10) 0.38945(13) 0.36534(11) 0.0238(6) Uani 1 d . .
N8 N 0.11541(11) 0.48213(13) 0.31391(13) 0.0299(6) Uani 1 d . .
N9 N 0.11888(10) 0.38083(12) 0.27427(11) 0.0232(6) Uani 1 d . .
N10 N 0.18044(10) 0.28831(13) 0.42570(11) 0.0245(6) Uani 1 d . .
N11 N 0.27271(10) 0.29691(14) 0.44330(11) 0.0284(6) Uani 1 d . .
N12 N 0.20456(9) 0.29537(12) 0.34274(11) 0.0222(5) Uani 1 d . .
N13 N 0.36291(9) 0.61700(12) 0.74477(11) 0.0221(5) Uani 1 d . .
N14 N 0.27292(10) 0.61712(13) 0.73862(12) 0.0281(6) Uani 1 d . .
N15 N 0.30442(9) 0.68946(13) 0.68340(11) 0.0234(6) Uani 1 d . .
N16 N 0.38830(9) 0.59290(12) 0.63670(11) 0.0211(5) Uani 1 d . .
N17 N 0.34342(10) 0.58568(13) 0.52882(11) 0.0263(6) Uani 1 d . .
N18 N 0.34320(9) 0.67908(12) 0.58399(11) 0.0214(5) Uani 1 d . .
N19 N 0.47843(9) 0.67786(13) 0.68384(11) 0.0221(5) Uani 1 d . .
N20 N 0.51502(10) 0.75836(13) 0.64136(13) 0.0296(6) Uani 1 d . .
N21 N 0.42886(9) 0.76630(12) 0.64630(11) 0.0209(5) Uani 1 d . .
N22 N 0.45436(10) 0.70287(12) 0.79193(11) 0.0220(5) Uani 1 d . .
N23 N 0.45348(10) 0.79526(13) 0.84815(11) 0.0256(6) Uani 1 d . .
N24 N 0.39099(10) 0.77782(12) 0.74615(11) 0.0220(5) Uani 1 d . .
C1 C 0.11472(12) 0.1610(2) 0.33846(14) 0.0250(7) Uani 1 d . .
C2 C 0.05883(14) 0.1812(2) 0.4502(2) 0.0354(8) Uani 1 d . .
H77A H 0.08916(14) 0.2001(2) 0.4790(2) 0.043 Uiso 1 calc R .
C3 C 0.0181(2) 0.1599(2) 0.4676(2) 0.0457(10) Uani 1 d . .
H82B H 0.0213(2) 0.1652(2) 0.5081(2) 0.055 Uiso 1 calc R .
C4 C -0.0268(2) 0.1314(2) 0.4265(2) 0.0523(11) Uani 1 d . .
H11G H -0.0538(2) 0.1173(2) 0.4388(2) 0.063 Uiso 1 calc R .
C5 C -0.0314(2) 0.1238(2) 0.3667(2) 0.0504(11) Uani 1 d . .
H92A H -0.0615(2) 0.1039(2) 0.3385(2) 0.060 Uiso 1 calc R .
C6 C 0.00857(14) 0.1456(2) 0.3482(2) 0.0368(8) Uani 1 d . .
H80C H 0.00455(14) 0.1409(2) 0.3074(2) 0.044 Uiso 1 calc R .
C7 C 0.05426(12) 0.1741(2) 0.38946(14) 0.0263(7) Uani 1 d . .
C8 C 0.1254(2) 0.0646(2) 0.4039(2) 0.0443(9) Uani 1 d . .
H11J H 0.0978(2) 0.0760(2) 0.4190(2) 0.053 Uiso 1 calc R .
H11K H 0.1603(2) 0.0746(2) 0.4351(2) 0.053 Uiso 1 calc R .
C9 C 0.1218(3) -0.0029(2) 0.3874(2) 0.084(2) Uani 1 d . .
H12A H 0.1574(3) -0.0214(2) 0.4026(2) 0.101 Uiso 1 calc R .
H12B H 0.1003(3) -0.0250(2) 0.4060(2) 0.101 Uiso 1 calc R .
C10 C 0.0975(2) -0.0087(2) 0.3216(2) 0.075(2) Uani 1 d . .
H12E H 0.0595(2) -0.0181(2) 0.3086(2) 0.090 Uiso 1 calc R .
H12F H 0.1144(2) -0.0423(2) 0.3078(2) 0.090 Uiso 1 calc R .
C11 C 0.1051(2) 0.0522(2) 0.2949(2) 0.0376(8) Uani 1 d . .
H10D H 0.1346(2) 0.0498(2) 0.2811(2) 0.045 Uiso 1 calc R .
H10E H 0.0727(2) 0.0642(2) 0.2605(2) 0.045 Uiso 1 calc R .
C12 C 0.22230(13) 0.1429(2) 0.3276(2) 0.0340(8) Uani 1 d . .
H59B H 0.22779(13) 0.1470(2) 0.3689(2) 0.041 Uiso 1 calc R .
C13 C 0.26352(15) 0.1200(2) 0.3120(2) 0.0422(9) Uani 1 d . .
H60A H 0.29628(15) 0.1092(2) 0.3427(2) 0.051 Uiso 1 calc R .
C14 C 0.2560(2) 0.1131(2) 0.2508(2) 0.0459(10) Uani 1 d . .
H10C H 0.2837(2) 0.0984(2) 0.2401(2) 0.055 Uiso 1 calc R .
C15 C 0.2070(2) 0.1284(2) 0.2060(2) 0.0432(9) Uani 1 d . .
H78A H 0.2015(2) 0.1231(2) 0.1648(2) 0.052 Uiso 1 calc R .
C16 C 0.16544(14) 0.1517(2) 0.2213(2) 0.0344(8) Uani 1 d . .
H48A H 0.13259(14) 0.1618(2) 0.1904(2) 0.041 Uiso 1 calc R .
C17 C 0.17305(12) 0.1598(2) 0.28305(15) 0.0269(7) Uani 1 d . .
C18 C 0.00715(12) 0.2876(2) 0.24757(14) 0.0255(7) Uani 1 d . .
C19 C 0.05375(14) 0.2530(2) 0.12956(15) 0.0351(8) Uani 1 d . .
H46A H 0.07054(14) 0.2915(2) 0.13131(15) 0.042 Uiso 1 calc R .
C20 C 0.0458(2) 0.2128(2) 0.0805(2) 0.0440(10) Uani 1 d . .
H86A H 0.0576(2) 0.2247(2) 0.0498(2) 0.053 Uiso 1 calc R .
C21 C 0.0209(2) 0.1556(2) 0.0765(2) 0.0441(10) Uani 1 d . .
H88A H 0.0150(2) 0.1295(2) 0.0428(2) 0.053 Uiso 1 calc R .
C22 C 0.0047(2) 0.1376(2) 0.1230(2) 0.0437(9) Uani 1 d . .
H91A H -0.0115(2) 0.0988(2) 0.1213(2) 0.052 Uiso 1 calc R .
C23 C 0.01267(14) 0.1772(2) 0.1723(2) 0.0342(8) Uani 1 d . .
H76A H 0.00182(14) 0.1645(2) 0.2036(2) 0.041 Uiso 1 calc R .
C24 C 0.03668(12) 0.2359(2) 0.17600(14) 0.0262(7) Uani 1 d . .
C25 C -0.06428(13) 0.3072(2) 0.1427(2) 0.0414(9) Uani 1 d . .
H81B H -0.05560(13) 0.2753(2) 0.1186(2) 0.050 Uiso 1 calc R .
H81C H -0.04834(13) 0.3468(2) 0.1382(2) 0.050 Uiso 1 calc R .
C26 C -0.12451(13) 0.3134(2) 0.1239(2) 0.0419(9) Uani 1 d . .
H99A H -0.14328(13) 0.3057(2) 0.0802(2) 0.050 Uiso 1 calc R .
H99B H -0.13399(13) 0.3548(2) 0.1336(2) 0.050 Uiso 1 calc R .
C27 C -0.13762(14) 0.2633(2) 0.1618(2) 0.0409(9) Uani 1 d . .
H85A H -0.13928(14) 0.2221(2) 0.1436(2) 0.049 Uiso 1 calc R .
H85B H -0.17156(14) 0.2719(2) 0.1656(2) 0.049 Uiso 1 calc R .
C28 C -0.09084(12) 0.2677(2) 0.2240(2) 0.0355(8) Uani 1 d . .
H9A H -0.09832(12) 0.2979(2) 0.2505(2) 0.043 Uiso 1 calc R .
H9B H -0.08332(12) 0.2273(2) 0.2445(2) 0.043 Uiso 1 calc R .
C29 C -0.02614(13) 0.3120(2) 0.3762(2) 0.0360(8) Uani 1 d . .
H49A H -0.01686(13) 0.2712(2) 0.3903(2) 0.043 Uiso 1 calc R .
C30 C -0.05502(15) 0.3490(2) 0.4012(2) 0.0447(10) Uani 1 d . .
H96A H -0.06527(15) 0.3326(2) 0.4317(2) 0.054 Uiso 1 calc R .
C31 C -0.0687(2) 0.4098(2) 0.3813(2) 0.0497(11) Uani 1 d . .
H10A H -0.0879(2) 0.4345(2) 0.3984(2) 0.060 Uiso 1 calc R .
C32 C -0.05379(15) 0.4334(2) 0.3361(2) 0.0450(10) Uani 1 d . .
H94A H -0.06310(15) 0.4743(2) 0.3223(2) 0.054 Uiso 1 calc R .
C33 C -0.02488(13) 0.3969(2) 0.3106(2) 0.0341(8) Uani 1 d . .
H62A H -0.01479(13) 0.4136(2) 0.2802(2) 0.041 Uiso 1 calc R .
C34 C -0.01097(11) 0.3358(2) 0.33016(14) 0.0248(7) Uani 1 d . .
C35 C 0.11382(11) 0.4181(2) 0.31786(14) 0.0247(7) Uani 1 d . .
C36 C 0.1364(2) 0.3977(2) 0.1814(2) 0.0399(9) Uani 1 d . .
H79A H 0.1698(2) 0.3786(2) 0.2003(2) 0.048 Uiso 1 calc R .
C37 C 0.1203(2) 0.4197(2) 0.1211(2) 0.0550(12) Uani 1 d . .
H95A H 0.1431(2) 0.4150(2) 0.1001(2) 0.066 Uiso 1 calc R .
C38 C 0.0715(2) 0.4480(2) 0.0928(2) 0.0579(12) Uani 1 d . .
H10L H 0.0615(2) 0.4634(2) 0.0530(2) 0.069 Uiso 1 calc R .
C39 C 0.0373(2) 0.4536(2) 0.1233(2) 0.0539(11) Uani 1 d . .
H10K H 0.0038(2) 0.4724(2) 0.1040(2) 0.065 Uiso 1 calc R .
C40 C 0.05270(14) 0.4313(2) 0.1833(2) 0.0381(8) Uani 1 d . .
H47A H 0.02913(14) 0.4346(2) 0.2035(2) 0.046 Uiso 1 calc R .
C41 C 0.10293(13) 0.4042(2) 0.21330(14) 0.0281(7) Uani 1 d . .
C42 C 0.14901(15) 0.5169(2) 0.2881(2) 0.0372(8) Uani 1 d . .
H16A H 0.13316(15) 0.5167(2) 0.2435(2) 0.045 Uiso 1 calc R .
H16B H 0.18486(15) 0.4992(2) 0.3018(2) 0.045 Uiso 1 calc R .
C43 C 0.1503(2) 0.5825(2) 0.3131(2) 0.0493(10) Uani 1 d . .
H98A H 0.1821(2) 0.5886(2) 0.3502(2) 0.059 Uiso 1 calc R .
H98B H 0.1502(2) 0.6136(2) 0.2829(2) 0.059 Uiso 1 calc R .
C44 C 0.1017(2) 0.5873(2) 0.3260(4) 0.111(3) Uani 1 d . .
H12C H 0.1092(2) 0.6115(2) 0.3633(4) 0.133 Uiso 1 calc R .
H12D H 0.0741(2) 0.6090(2) 0.2925(4) 0.133 Uiso 1 calc R .
C45 C 0.0826(2) 0.5257(2) 0.3335(2) 0.0437(9) Uani 1 d . .
H97A H 0.0448(2) 0.5211(2) 0.3079(2) 0.052 Uiso 1 calc R .
H97B H 0.0877(2) 0.5183(2) 0.3761(2) 0.052 Uiso 1 calc R .
C46 C 0.17470(14) 0.4469(2) 0.4498(2) 0.0346(8) Uani 1 d . .
H87A H 0.19779(14) 0.4462(2) 0.4289(2) 0.042 Uiso 1 calc R .
C47 C 0.1912(2) 0.4744(2) 0.5071(2) 0.0464(10) Uani 1 d . .
H84A H 0.2253(2) 0.4922(2) 0.5242(2) 0.056 Uiso 1 calc R .
C48 C 0.1580(2) 0.4760(2) 0.5395(2) 0.0530(11) Uani 1 d . .
H89A H 0.1693(2) 0.4947(2) 0.5781(2) 0.064 Uiso 1 calc R .
C49 C 0.1081(2) 0.4492(2) 0.5135(2) 0.0526(11) Uani 1 d . .
H61A H 0.0853(2) 0.4497(2) 0.5348(2) 0.063 Uiso 1 calc R .
C50 C 0.0909(2) 0.4213(2) 0.4562(2) 0.0413(9) Uani 1 d . .
H63A H 0.0569(2) 0.4031(2) 0.4397(2) 0.050 Uiso 1 calc R .
C51 C 0.12377(13) 0.4202(2) 0.42292(15) 0.0283(7) Uani 1 d . .
C52 C 0.21946(12) 0.2929(2) 0.40412(13) 0.0237(6) Uani 1 d . .
C53 C 0.1743(2) 0.2847(2) 0.5263(2) 0.0463(10) Uani 1 d . .
H93A H 0.1575(2) 0.3237(2) 0.5190(2) 0.056 Uiso 1 calc R .
C54 C 0.1825(2) 0.2524(3) 0.5808(2) 0.0649(15) Uani 1 d . .
H10G H 0.1708(2) 0.2702(3) 0.6096(2) 0.078 Uiso 1 calc R .
C55 C 0.2074(2) 0.1956(3) 0.5926(2) 0.072(2) Uani 1 d . .
H10J H 0.2127(2) 0.1749(3) 0.6292(2) 0.086 Uiso 1 calc R .
C56 C 0.2247(2) 0.1690(3) 0.5503(2) 0.0646(14) Uani 1 d . .
H10F H 0.2417(2) 0.1301(3) 0.5584(2) 0.078 Uiso 1 calc R .
C57 C 0.21676(14) 0.1999(2) 0.4955(2) 0.0433(10) Uani 1 d . .
H75A H 0.22850(14) 0.1816(2) 0.4671(2) 0.052 Uiso 1 calc R .
C58 C 0.19155(13) 0.2579(2) 0.48301(14) 0.0312(8) Uani 1 d . .
C59 C 0.29184(13) 0.3271(2) 0.5036(2) 0.0382(9) Uani 1 d . .
H83A H 0.29424(13) 0.2974(2) 0.5358(2) 0.046 Uiso 1 calc R .
H83B H 0.26870(13) 0.3617(2) 0.5045(2) 0.046 Uiso 1 calc R .
C60 C 0.3468(2) 0.3501(2) 0.5100(2) 0.0557(12) Uani 1 d . .
H11E H 0.3445(2) 0.3923(2) 0.4936(2) 0.067 Uiso 1 calc R .
H11F H 0.3710(2) 0.3506(2) 0.5529(2) 0.067 Uiso 1 calc R .
C61 C 0.3662(2) 0.3050(3) 0.4741(2) 0.0649(14) Uani 1 d . .
H10H H 0.3933(2) 0.2774(3) 0.5017(2) 0.078 Uiso 1 calc R .
H10I H 0.3816(2) 0.3276(3) 0.4490(2) 0.078 Uiso 1 calc R .
C62 C 0.31765(13) 0.2675(2) 0.4337(2) 0.0405(9) Uani 1 d . .
H64A H 0.31313(13) 0.2700(2) 0.3908(2) 0.049 Uiso 1 calc R .
H64B H 0.32114(13) 0.2237(2) 0.4460(2) 0.049 Uiso 1 calc R .
C63 C 0.25229(13) 0.2920(2) 0.27354(14) 0.0307(7) Uani 1 d . .
H18A H 0.23886(13) 0.2518(2) 0.26145(14) 0.037 Uiso 1 calc R .
C64 C 0.28582(14) 0.3200(2) 0.2478(2) 0.0402(9) Uani 1 d . .
H10B H 0.29511(14) 0.2980(2) 0.2192(2) 0.048 Uiso 1 calc R .
C65 C 0.3051(2) 0.3796(2) 0.2643(2) 0.0484(11) Uani 1 d . .
H90A H 0.3272(2) 0.3980(2) 0.2469(2) 0.058 Uiso 1 calc R .
C66 C 0.2912(2) 0.4121(2) 0.3070(2) 0.0468(10) Uani 1 d . .
H81D H 0.3040(2) 0.4526(2) 0.3182(2) 0.056 Uiso 1 calc R .
C67 C 0.25846(13) 0.3847(2) 0.3331(2) 0.0345(8) Uani 1 d . .
H14A H 0.24938(13) 0.4071(2) 0.3617(2) 0.041 Uiso 1 calc R .
C68 C 0.23903(11) 0.3242(2) 0.31731(13) 0.0240(7) Uani 1 d . .
C69 C 0.31291(12) 0.64138(15) 0.72200(13) 0.0230(6) Uani 1 d . .
C70 C 0.40879(14) 0.5286(2) 0.8091(2) 0.0332(8) Uani 1 d . .
H21A H 0.41042(14) 0.5088(2) 0.7746(2) 0.040 Uiso 1 calc R .
C71 C 0.4321(2) 0.5000(2) 0.8665(2) 0.0458(10) Uani 1 d . .
H78B H 0.4497(2) 0.4617(2) 0.8702(2) 0.055 Uiso 1 calc R .
C72 C 0.4291(2) 0.5283(2) 0.9178(2) 0.0504(11) Uani 1 d . .
H73A H 0.4441(2) 0.5089(2) 0.9560(2) 0.060 Uiso 1 calc R .
C73 C 0.4037(2) 0.5856(2) 0.9119(2) 0.0460(10) Uani 1 d . .
H66A H 0.4017(2) 0.6048(2) 0.9464(2) 0.055 Uiso 1 calc R .
C74 C 0.38150(14) 0.6146(2) 0.85551(15) 0.0345(8) Uani 1 d . .
H53A H 0.36514(14) 0.6535(2) 0.85246(15) 0.041 Uiso 1 calc R .
C75 C 0.38315(12) 0.5862(2) 0.80276(14) 0.0253(7) Uani 1 d . .
C76 C 0.26814(14) 0.5504(2) 0.7512(2) 0.0372(8) Uani 1 d . .
H88B H 0.29410(14) 0.5388(2) 0.7914(2) 0.045 Uiso 1 calc R .
H88C H 0.27342(14) 0.5241(2) 0.7203(2) 0.045 Uiso 1 calc R .
C77 C 0.21131(15) 0.5447(2) 0.7485(2) 0.0476(10) Uani 1 d . .
H11A H 0.20832(15) 0.5110(2) 0.7747(2) 0.057 Uiso 1 calc R .
H11B H 0.18600(15) 0.5375(2) 0.7067(2) 0.057 Uiso 1 calc R .
C78 C 0.20198(15) 0.6082(2) 0.7721(2) 0.0410(9) Uani 1 d . .
H52A H 0.21924(15) 0.6105(2) 0.8165(2) 0.049 Uiso 1 calc R .
H52B H 0.16391(15) 0.6167(2) 0.7598(2) 0.049 Uiso 1 calc R .
C79 C 0.22766(14) 0.6536(2) 0.7416(2) 0.0359(8) Uani 1 d . .
H41A H 0.20268(14) 0.6652(2) 0.7008(2) 0.043 Uiso 1 calc R .
H41B H 0.24010(14) 0.6913(2) 0.7661(2) 0.043 Uiso 1 calc R .
C80 C 0.22398(13) 0.6533(2) 0.5971(2) 0.0345(8) Uani 1 d . .
H39A H 0.23849(13) 0.6132(2) 0.6017(2) 0.041 Uiso 1 calc R .
C81 C 0.17457(15) 0.6653(2) 0.5501(2) 0.0474(10) Uani 1 d . .
H11I H 0.15618(15) 0.6332(2) 0.5236(2) 0.057 Uiso 1 calc R .
C82 C 0.15297(15) 0.7246(2) 0.5429(2) 0.0502(11) Uani 1 d . .
H87B H 0.11997(15) 0.7328(2) 0.5114(2) 0.060 Uiso 1 calc R .
C83 C 0.1801(2) 0.7716(2) 0.5821(2) 0.0503(11) Uani 1 d . .
H75B H 0.1653(2) 0.8117(2) 0.5771(2) 0.060 Uiso 1 calc R .
C84 C 0.22988(14) 0.7601(2) 0.6296(2) 0.0369(8) Uani 1 d . .
H79B H 0.24804(14) 0.7925(2) 0.6558(2) 0.044 Uiso 1 calc R .
C85 C 0.25206(12) 0.7007(2) 0.63743(14) 0.0270(7) Uani 1 d . .
C86 C 0.35765(12) 0.61927(15) 0.58262(13) 0.0223(6) Uani 1 d . .
C87 C 0.32993(13) 0.5034(2) 0.63204(15) 0.0294(7) Uani 1 d . .
H19A H 0.30028(13) 0.5299(2) 0.61745(15) 0.035 Uiso 1 calc R .
C88 C 0.3227(2) 0.4406(2) 0.6418(2) 0.0379(8) Uani 1 d . .
H54A H 0.2883(2) 0.4253(2) 0.6338(2) 0.045 Uiso 1 calc R .
C89 C 0.3662(2) 0.4004(2) 0.6635(2) 0.0406(9) Uani 1 d . .
H22A H 0.3614(2) 0.3582(2) 0.6705(2) 0.049 Uiso 1 calc R .
C90 C 0.4168(2) 0.4236(2) 0.6745(2) 0.0378(8) Uani 1 d . .
H81A H 0.4463(2) 0.3969(2) 0.6888(2) 0.045 Uiso 1 calc R .
C91 C 0.42426(13) 0.4866(2) 0.66439(14) 0.0306(7) Uani 1 d . .
H82A H 0.45861(13) 0.5015(2) 0.67157(14) 0.037 Uiso 1 calc R .
C92 C 0.38098(12) 0.5275(2) 0.64375(13) 0.0230(6) Uani 1 d . .
C93 C 0.37894(14) 0.5390(2) 0.5178(2) 0.0364(8) Uani 1 d . .
H55A H 0.37900(14) 0.5000(2) 0.5390(2) 0.044 Uiso 1 calc R .
H55B H 0.41547(14) 0.5546(2) 0.5309(2) 0.044 Uiso 1 calc R .
C94 C 0.35412(15) 0.5303(2) 0.4486(2) 0.0416(9) Uani 1 d . .
H67A H 0.36219(15) 0.4891(2) 0.4368(2) 0.050 Uiso 1 calc R .
H67B H 0.36659(15) 0.5621(2) 0.4277(2) 0.050 Uiso 1 calc R .
C95 C 0.29456(15) 0.5374(2) 0.4346(2) 0.0425(9) Uani 1 d . .
H70A H 0.28004(15) 0.4999(2) 0.4457(2) 0.051 Uiso 1 calc R .
H70B H 0.27464(15) 0.5463(2) 0.3913(2) 0.051 Uiso 1 calc R .
C96 C 0.29288(13) 0.5930(2) 0.47462(15) 0.0336(8) Uani 1 d . .
H80A H 0.29208(13) 0.6325(2) 0.45384(15) 0.040 Uiso 1 calc R .
H80B H 0.26192(13) 0.5906(2) 0.48597(15) 0.040 Uiso 1 calc R .
C97 C 0.36596(13) 0.7227(2) 0.50063(14) 0.0290(7) Uani 1 d . .
H30A H 0.39813(13) 0.7005(2) 0.51497(14) 0.035 Uiso 1 calc R .
C98 C 0.35359(14) 0.7610(2) 0.4497(2) 0.0379(9) Uani 1 d . .
H70C H 0.37723(14) 0.7637(2) 0.4296(2) 0.045 Uiso 1 calc R .
C99 C 0.30650(14) 0.7953(2) 0.4284(2) 0.0411(9) Uani 1 d . .
H68A H 0.29835(14) 0.8212(2) 0.3942(2) 0.049 Uiso 1 calc R .
C100 C 0.27199(13) 0.7906(2) 0.4583(2) 0.0391(9) Uani 1 d . .
H59A H 0.24039(13) 0.8139(2) 0.4444(2) 0.047 Uiso 1 calc R .
C101 C 0.28320(12) 0.7517(2) 0.50901(14) 0.0299(7) Uani 1 d . .
H51A H 0.25904(12) 0.7489(2) 0.52843(14) 0.036 Uiso 1 calc R .
C102 C 0.33039(12) 0.7171(2) 0.53080(13) 0.0239(7) Uani 1 d . .
C103 C 0.47448(12) 0.73425(15) 0.65671(13) 0.0220(6) Uani 1 d . .
C104 C 0.54099(12) 0.5912(2) 0.72252(15) 0.0285(7) Uani 1 d . .
H40A H 0.54093(12) 0.5981(2) 0.76150(15) 0.034 Uiso 1 calc R .
C105 C 0.57098(13) 0.5421(2) 0.7132(2) 0.0336(8) Uani 1 d . .
H43A H 0.59092(13) 0.5166(2) 0.7461(2) 0.040 Uiso 1 calc R .
C106 C 0.57155(13) 0.5308(2) 0.6560(2) 0.0369(8) Uani 1 d . .
H50A H 0.59194(13) 0.4981(2) 0.6501(2) 0.044 Uiso 1 calc R .
C107 C 0.54144(15) 0.5687(2) 0.6074(2) 0.0388(9) Uani 1 d . .
H44A H 0.54159(15) 0.5612(2) 0.5685(2) 0.047 Uiso 1 calc R .
C108 C 0.51105(13) 0.6175(2) 0.6157(2) 0.0313(8) Uani 1 d . .
H43B H 0.49052(13) 0.6421(2) 0.5823(2) 0.038 Uiso 1 calc R .
C109 C 0.51104(11) 0.63001(15) 0.67393(14) 0.0229(6) Uani 1 d . .
C110 C 0.57258(13) 0.7464(2) 0.6766(2) 0.0421(9) Uani 1 d . .
H72A H 0.58378(13) 0.7070(2) 0.6646(2) 0.051 Uiso 1 calc R .
H72B H 0.58086(13) 0.7459(2) 0.7205(2) 0.051 Uiso 1 calc R .
C111 C 0.5988(2) 0.8018(2) 0.6586(2) 0.0553(12) Uani 1 d . .
H86B H 0.5993(2) 0.8384(2) 0.6833(2) 0.066 Uiso 1 calc R .
H86C H 0.6353(2) 0.7919(2) 0.6633(2) 0.066 Uiso 1 calc R .
C112 C 0.5634(2) 0.8123(2) 0.5923(2) 0.0595(13) Uani 1 d . .
H85C H 0.5729(2) 0.7837(2) 0.5659(2) 0.071 Uiso 1 calc R .
H85D H 0.5668(2) 0.8551(2) 0.5801(2) 0.071 Uiso 1 calc R .
C113 C 0.50703(15) 0.7997(2) 0.5885(2) 0.0405(9) Uani 1 d . .
H32A H 0.48933(15) 0.8384(2) 0.5918(2) 0.049 Uiso 1 calc R .
H32B H 0.48571(15) 0.7791(2) 0.5501(2) 0.049 Uiso 1 calc R .
C114 C 0.38780(14) 0.8641(2) 0.5980(2) 0.0357(8) Uani 1 d . .
H42A H 0.36150(14) 0.8413(2) 0.5674(2) 0.043 Uiso 1 calc R .
C115 C 0.3856(2) 0.9288(2) 0.5971(2) 0.0488(10) Uani 1 d . .
H11H H 0.3575(2) 0.9492(2) 0.5664(2) 0.059 Uiso 1 calc R .
C116 C 0.4247(2) 0.9635(2) 0.6412(2) 0.0478(10) Uani 1 d . .
H77B H 0.4234(2) 1.0071(2) 0.6399(2) 0.057 Uiso 1 calc R .
C117 C 0.46559(15) 0.9334(2) 0.6873(2) 0.0385(9) Uani 1 d . .
H57A H 0.49201(15) 0.9565(2) 0.7174(2) 0.046 Uiso 1 calc R .
C118 C 0.46728(13) 0.8683(2) 0.68862(15) 0.0297(7) Uani 1 d . .
H34A H 0.49486(13) 0.8482(2) 0.72016(15) 0.036 Uiso 1 calc R .
C119 C 0.42876(12) 0.83271(15) 0.64395(14) 0.0242(7) Uani 1 d . .
C120 C 0.43325(12) 0.7586(2) 0.79599(14) 0.0234(6) Uani 1 d . .
C121 C 0.55015(13) 0.7290(2) 0.8259(2) 0.0320(8) Uani 1 d . .
H38A H 0.54154(13) 0.7633(2) 0.7994(2) 0.038 Uiso 1 calc R .
C122 C 0.60342(14) 0.7160(2) 0.8620(2) 0.0464(10) Uani 1 d . .
H56A H 0.63034(14) 0.7417(2) 0.8592(2) 0.056 Uiso 1 calc R .
C123 C 0.61711(15) 0.6659(2) 0.9018(2) 0.0500(11) Uani 1 d . .
H11C H 0.65291(15) 0.6578(2) 0.9262(2) 0.060 Uiso 1 calc R .
C124 C 0.57695(15) 0.6277(2) 0.9050(2) 0.0413(9) Uani 1 d . .
H74A H 0.58579(15) 0.5937(2) 0.9319(2) 0.050 Uiso 1 calc R .
C125 C 0.52338(14) 0.6395(2) 0.86864(15) 0.0323(8) Uani 1 d . .
H31A H 0.49673(14) 0.6129(2) 0.87068(15) 0.039 Uiso 1 calc R .
C126 C 0.50953(12) 0.6906(2) 0.82944(13) 0.0248(7) Uani 1 d . .
C127 C 0.48057(13) 0.7705(2) 0.91116(13) 0.0298(7) Uani 1 d . .
H35A H 0.51653(13) 0.7559(2) 0.91814(13) 0.036 Uiso 1 calc R .
H35B H 0.46022(13) 0.7364(2) 0.91907(13) 0.036 Uiso 1 calc R .
C128 C 0.48211(14) 0.8272(2) 0.95076(15) 0.0347(8) Uani 1 d . .
H36A H 0.51156(14) 0.8242(2) 0.99056(15) 0.042 Uiso 1 calc R .
H36B H 0.44863(14) 0.8317(2) 0.95677(15) 0.042 Uiso 1 calc R .
C129 C 0.49046(14) 0.8814(2) 0.91313(15) 0.0358(8) Uani 1 d . .
H34B H 0.52718(14) 0.8828(2) 0.91547(15) 0.043 Uiso 1 calc R .
H34C H 0.48143(14) 0.9213(2) 0.92645(15) 0.043 Uiso 1 calc R .
C130 C 0.45127(14) 0.8644(2) 0.84860(15) 0.0324(8) Uani 1 d . .
H33A H 0.41529(14) 0.8791(2) 0.84152(15) 0.039 Uiso 1 calc R .
H33B H 0.46258(14) 0.8823(2) 0.81757(15) 0.039 Uiso 1 calc R .
C131 C 0.32595(13) 0.8028(2) 0.7923(2) 0.0326(8) Uani 1 d . .
H69A H 0.33417(13) 0.7652(2) 0.8140(2) 0.039 Uiso 1 calc R .
C132 C 0.2876(2) 0.8426(2) 0.7988(2) 0.0463(10) Uani 1 d . .
H71A H 0.2706(2) 0.8317(2) 0.8251(2) 0.056 Uiso 1 calc R .
C133 C 0.2746(2) 0.8978(2) 0.7665(2) 0.0506(11) Uani 1 d . .
H11D H 0.2489(2) 0.9242(2) 0.7709(2) 0.061 Uiso 1 calc R .
C134 C 0.2998(2) 0.9141(2) 0.7276(2) 0.0455(10) Uani 1 d . .
H76B H 0.2911(2) 0.9515(2) 0.7057(2) 0.055 Uiso 1 calc R .
C135 C 0.33847(13) 0.8743(2) 0.72107(15) 0.0329(8) Uani 1 d . .
H44B H 0.35514(13) 0.8853(2) 0.69447(15) 0.039 Uiso 1 calc R .
C136 C 0.35228(12) 0.8187(2) 0.75360(13) 0.0247(7) Uani 1 d . .
C137 C 0.2974(4) 0.4885(6) -0.0594(4) 0.166(4) Uani 1 d . .
C138 C 0.2678(4) 0.5428(6) -0.0440(5) 0.079(4) Uani 0.50 d P 2
H92D H 0.2912(4) 0.5790(6) -0.0299(5) 0.095 Uiso 0.50 calc PR 2
H92E H 0.2365(4) 0.5547(6) -0.0797(5) 0.095 Uiso 0.50 calc PR 2
C139 C 0.2201(7) 0.5704(7) 0.0462(9) 0.118(7) Uani 0.50 d P 2
H93D H 0.2473(7) 0.5935(7) 0.0790(9) 0.141 Uiso 0.50 calc PR 2
H93E H 0.1955(7) 0.6002(7) 0.0182(9) 0.141 Uiso 0.50 calc PR 2
C140 C 0.1965(6) 0.5356(7) 0.0667(5) 0.200(7) Uani 1 d . .
C141 C 0.2349(6) 0.5266(15) 0.0455(11) 0.191(14) Uani 0.50 d P 1
H93B H 0.2585(6) 0.5605(15) 0.0673(11) 0.230 Uiso 0.50 calc PR 1
H93C H 0.2511(6) 0.4897(15) 0.0696(11) 0.230 Uiso 0.50 calc PR 1
C142 C 0.2912(8) 0.4578(11) -0.0189(7) 0.276(20) Uani 0.50 d P 1
H92B H 0.3250(8) 0.4474(11) 0.0142(7) 0.332 Uiso 0.50 calc PR 1
H92C H 0.2704(8) 0.4200(11) -0.0345(7) 0.332 Uiso 0.50 calc PR 1
O1 O 0.2523(2) 0.5195(3) 0.0039(2) 0.106(2) Uiso 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'
Cr Cr 0.3209 0.6236 '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'
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
Cr2 Cr1 N12 95.25(7) . . y
Cr2 Cr1 N6 95.28(7) . . y
N12 Cr1 N6 169.45(10) . . y
Cr2 Cr1 N9 94.48(7) . . y
N12 Cr1 N9 89.27(10) . . y
N6 Cr1 N9 89.23(10) . . y
Cr2 Cr1 N3 94.49(7) . . y
N12 Cr1 N3 89.62(10) . . y
N6 Cr1 N3 90.23(10) . . y
N9 Cr1 N3 171.02(10) . . y
Cr1 Cr2 N1 95.53(7) . . y
Cr1 Cr2 N4 94.68(7) . . y
N1 Cr2 N4 89.81(10) . . y
Cr1 Cr2 N7 95.50(7) . . y
N1 Cr2 N7 168.96(10) . . y
N4 Cr2 N7 89.66(10) . . y
Cr1 Cr2 N10 94.71(7) . . y
N1 Cr2 N10 89.55(10) . . y
N4 Cr2 N10 170.61(10) . . y
N7 Cr2 N10 89.18(10) . . y
Cr4 Cr3 N24 95.22(7) . . ?
Cr4 Cr3 N15 95.45(8) . . ?
N24 Cr3 N15 90.12(10) . . ?
Cr4 Cr3 N18 95.08(8) . . ?
N24 Cr3 N18 169.66(10) . . ?
N15 Cr3 N18 89.83(10) . . ?
Cr4 Cr3 N21 94.70(7) . . ?
N24 Cr3 N21 89.57(10) . . ?
N15 Cr3 N21 169.83(10) . . ?
N18 Cr3 N21 88.66(9) . . ?
Cr3 Cr4 N13 94.51(7) . . ?
Cr3 Cr4 N19 95.28(8) . . ?
N13 Cr4 N19 170.20(10) . . ?
Cr3 Cr4 N16 95.02(7) . . ?
N13 Cr4 N16 90.15(10) . . ?
N19 Cr4 N16 88.63(10) . . ?
Cr3 Cr4 N22 94.76(7) . . ?
N13 Cr4 N22 90.25(10) . . ?
N19 Cr4 N22 89.31(10) . . ?
N16 Cr4 N22 170.15(10) . . ?
C1 N1 C7 119.0(3) . . ?
C1 N1 Cr2 115.6(2) . . ?
C7 N1 Cr2 121.2(2) . . ?
C1 N2 C11 123.9(3) . . ?
C1 N2 C8 124.4(3) . . ?
C11 N2 C8 111.3(3) . . ?
C1 N3 C17 119.9(3) . . ?
C1 N3 Cr1 115.7(2) . . ?
C17 N3 Cr1 119.4(2) . . ?
C18 N4 C34 121.1(3) . . ?
C18 N4 Cr2 116.1(2) . . ?
C34 N4 Cr2 118.5(2) . . ?
C18 N5 C28 124.7(3) . . ?
C18 N5 C25 123.7(3) . . ?
C28 N5 C25 111.6(2) . . ?
C18 N6 C24 119.7(2) . . ?
C18 N6 Cr1 115.8(2) . . ?
C24 N6 Cr1 120.1(2) . . ?
C35 N7 C51 119.6(3) . . ?
C35 N7 Cr2 115.6(2) . . ?
C51 N7 Cr2 120.2(2) . . ?
C35 N8 C42 124.8(3) . . ?
C35 N8 C45 124.7(3) . . ?
C42 N8 C45 110.5(3) . . ?
C35 N9 C41 119.0(3) . . ?
C35 N9 Cr1 116.1(2) . . ?
C41 N9 Cr1 121.4(2) . . ?
C52 N10 C58 119.0(3) . . ?
C52 N10 Cr2 115.8(2) . . ?
C58 N10 Cr2 120.6(2) . . ?
C52 N11 C62 125.7(3) . . ?
C52 N11 C59 124.5(3) . . ?
C62 N11 C59 109.6(2) . . ?
C52 N12 C68 119.7(2) . . ?
C52 N12 Cr1 115.6(2) . . ?
C68 N12 Cr1 121.2(2) . . ?
C69 N13 C75 121.1(2) . . ?
C69 N13 Cr4 116.2(2) . . ?
C75 N13 Cr4 118.8(2) . . ?
C69 N14 C76 123.9(3) . . ?
C69 N14 C79 124.6(3) . . ?
C76 N14 C79 111.4(3) . . ?
C69 N15 C85 120.5(3) . . ?
C69 N15 Cr3 115.7(2) . . ?
C85 N15 Cr3 119.3(2) . . ?
C86 N16 C92 117.1(3) . . ?
C86 N16 Cr4 115.4(2) . . ?
C92 N16 Cr4 122.5(2) . . ?
C86 N17 C93 123.0(3) . . ?
C86 N17 C96 125.5(3) . . ?
C93 N17 C96 111.5(3) . . ?
C86 N18 C102 119.8(3) . . ?
C86 N18 Cr3 116.2(2) . . ?
C102 N18 Cr3 118.9(2) . . ?
C103 N19 C109 120.2(2) . . ?
C103 N19 Cr4 116.2(2) . . ?
C109 N19 Cr4 119.7(2) . . ?
C103 N20 C113 124.9(3) . . ?
C103 N20 C110 123.9(3) . . ?
C113 N20 C110 111.1(3) . . ?
C103 N21 C119 120.2(3) . . ?
C103 N21 Cr3 116.5(2) . . ?
C119 N21 Cr3 118.7(2) . . ?
C120 N22 C126 119.2(3) . . ?
C120 N22 Cr4 116.2(2) . . ?
C126 N22 Cr4 120.3(2) . . ?
C120 N23 C130 124.7(3) . . ?
C120 N23 C127 124.5(3) . . ?
C130 N23 C127 110.8(2) . . ?
C120 N24 C136 119.6(2) . . ?
C120 N24 Cr3 115.9(2) . . ?
C136 N24 Cr3 120.5(2) . . ?
N3 C1 N1 117.3(3) . . ?
N3 C1 N2 121.2(3) . . ?
N1 C1 N2 121.5(3) . . ?
C3 C2 C7 119.9(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 119.0(4) . . ?
C4 C5 C6 120.4(4) . . ?
C7 C6 C5 121.1(3) . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 N1 121.6(3) . . ?
C2 C7 N1 120.2(3) . . ?
N2 C8 C9 103.8(3) . . ?
C10 C9 C8 108.8(4) . . ?
C9 C10 C11 107.5(4) . . ?
N2 C11 C10 104.1(3) . . ?
C13 C12 C17 121.6(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 119.1(3) . . ?
C14 C15 C16 121.1(3) . . ?
C15 C16 C17 120.1(3) . . ?
C12 C17 C16 118.0(3) . . ?
C12 C17 N3 121.8(3) . . ?
C16 C17 N3 120.1(3) . . ?
N6 C18 N4 116.8(3) . . ?
N6 C18 N5 121.8(3) . . ?
N4 C18 N5 121.4(3) . . ?
C20 C19 C24 120.2(4) . . ?
C21 C20 C19 121.3(4) . . ?
C20 C21 C22 119.0(3) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C24 121.2(3) . . ?
C19 C24 C23 118.1(3) . . ?
C19 C24 N6 120.7(3) . . ?
C23 C24 N6 121.1(3) . . ?
N5 C25 C26 102.8(3) . . ?
C25 C26 C27 103.4(3) . . ?
C26 C27 C28 103.2(3) . . ?
N5 C28 C27 103.4(3) . . ?
C30 C29 C34 120.2(4) . . ?
C31 C30 C29 120.7(4) . . ?
C32 C31 C30 119.3(3) . . ?
C31 C32 C33 120.7(4) . . ?
C34 C33 C32 120.6(3) . . ?
C33 C34 C29 118.5(3) . . ?
C33 C34 N4 121.6(3) . . ?
C29 C34 N4 119.7(3) . . ?
N7 C35 N9 116.8(3) . . ?
N7 C35 N8 121.8(3) . . ?
N9 C35 N8 121.4(3) . . ?
C41 C36 C37 120.3(4) . . ?
C38 C37 C36 120.7(4) . . ?
C37 C38 C39 119.8(4) . . ?
C38 C39 C40 120.1(4) . . ?
C41 C40 C39 120.7(4) . . ?
C36 C41 C40 118.5(3) . . ?
C36 C41 N9 120.3(3) . . ?
C40 C41 N9 121.1(3) . . ?
N8 C42 C43 103.4(3) . . ?
C44 C43 C42 104.9(3) . . ?
C45 C44 C43 110.7(4) . . ?
C44 C45 N8 104.5(3) . . ?
C47 C46 C51 120.8(3) . . ?
C46 C47 C48 121.0(3) . . ?
C49 C48 C47 118.4(3) . . ?
C48 C49 C50 121.4(4) . . ?
C49 C50 C51 120.6(3) . . ?
C50 C51 C46 117.8(3) . . ?
C50 C51 N7 120.9(3) . . ?
C46 C51 N7 121.2(3) . . ?
N10 C52 N12 117.2(3) . . ?
N10 C52 N11 121.3(3) . . ?
N12 C52 N11 121.5(3) . . ?
C58 C53 C54 119.4(5) . . ?
C55 C54 C53 121.2(4) . . ?
C54 C55 C56 119.9(4) . . ?
C55 C56 C57 120.2(5) . . ?
C58 C57 C56 120.5(4) . . ?
C57 C58 C53 118.9(3) . . ?
C57 C58 N10 121.1(3) . . ?
C53 C58 N10 120.0(3) . . ?
N11 C59 C60 102.0(3) . . ?
C61 C60 C59 106.0(3) . . ?
C60 C61 C62 106.8(3) . . ?
N11 C62 C61 104.1(3) . . ?
C68 C63 C64 120.0(3) . . ?
C65 C64 C63 120.7(3) . . ?
C64 C65 C66 119.4(3) . . ?
C67 C66 C65 120.5(4) . . ?
C66 C67 C68 120.8(3) . . ?
C67 C68 C63 118.6(3) . . ?
C67 C68 N12 121.9(3) . . ?
C63 C68 N12 119.4(3) . . ?
N15 C69 N13 116.9(3) . . ?
N15 C69 N14 122.3(3) . . ?
N13 C69 N14 120.8(3) . . ?
C75 C70 C71 120.7(3) . . ?
C72 C71 C70 120.2(4) . . ?
C71 C72 C73 119.4(3) . . ?
C74 C73 C72 120.6(4) . . ?
C73 C74 C75 120.9(4) . . ?
C70 C75 C74 118.1(3) . . ?
C70 C75 N13 120.2(3) . . ?
C74 C75 N13 121.6(3) . . ?
N14 C76 C77 103.6(3) . . ?
C76 C77 C78 102.7(3) . . ?
C77 C78 C79 103.0(3) . . ?
N14 C79 C78 102.8(3) . . ?
C81 C80 C85 121.0(4) . . ?
C82 C81 C80 119.8(4) . . ?
C83 C82 C81 119.9(4) . . ?
C82 C83 C84 120.7(4) . . ?
C85 C84 C83 120.0(4) . . ?
C84 C85 C80 118.6(3) . . ?
C84 C85 N15 120.3(3) . . ?
C80 C85 N15 121.0(3) . . ?
N18 C86 N16 117.0(3) . . ?
N18 C86 N17 122.5(3) . . ?
N16 C86 N17 120.5(3) . . ?
C88 C87 C92 121.0(3) . . ?
C89 C88 C87 120.5(3) . . ?
C90 C89 C88 119.0(3) . . ?
C89 C90 C91 120.9(3) . . ?
C92 C91 C90 120.5(3) . . ?
C91 C92 C87 118.2(3) . . ?
C91 C92 N16 121.3(3) . . ?
C87 C92 N16 120.5(3) . . ?
N17 C93 C94 102.9(3) . . ?
C93 C94 C95 102.5(3) . . ?
C94 C95 C96 102.9(3) . . ?
N17 C96 C95 102.5(3) . . ?
C98 C97 C102 120.4(3) . . ?
C97 C98 C99 120.7(3) . . ?
C100 C99 C98 119.0(3) . . ?
C99 C100 C101 121.3(3) . . ?
C100 C101 C102 120.2(3) . . ?
C101 C102 C97 118.4(3) . . ?
C101 C102 N18 120.6(3) . . ?
C97 C102 N18 121.0(3) . . ?
N21 C103 N19 116.1(3) . . ?
N21 C103 N20 121.7(3) . . ?
N19 C103 N20 122.1(3) . . ?
C105 C104 C109 120.5(3) . . ?
C106 C105 C104 120.8(3) . . ?
C105 C106 C107 119.1(3) . . ?
C106 C107 C108 120.9(3) . . ?
C107 C108 C109 120.4(3) . . ?
C104 C109 C108 118.4(3) . . ?
C104 C109 N19 119.4(3) . . ?
C108 C109 N19 122.0(3) . . ?
N20 C110 C111 102.1(3) . . ?
C112 C111 C110 103.2(3) . . ?
C111 C112 C113 104.9(3) . . ?
N20 C113 C112 103.8(3) . . ?
C115 C114 C119 120.7(4) . . ?
C116 C115 C114 120.6(4) . . ?
C117 C116 C115 119.7(4) . . ?
C116 C117 C118 119.6(3) . . ?
C117 C118 C119 121.5(3) . . ?
C114 C119 C118 117.9(3) . . ?
C114 C119 N21 120.1(3) . . ?
C118 C119 N21 121.9(3) . . ?
N22 C120 N24 116.6(3) . . ?
N22 C120 N23 122.2(3) . . ?
N24 C120 N23 121.1(3) . . ?
C122 C121 C126 119.9(3) . . ?
C123 C122 C121 121.1(4) . . ?
C122 C123 C124 119.0(3) . . ?
C123 C124 C125 120.8(4) . . ?
C126 C125 C124 120.3(3) . . ?
C125 C126 C121 119.0(3) . . ?
C125 C126 N22 120.4(3) . . ?
C121 C126 N22 120.6(3) . . ?
N23 C127 C128 102.7(3) . . ?
C127 C128 C129 102.8(3) . . ?
C128 C129 C130 101.5(3) . . ?
N23 C130 C129 103.2(3) . . ?
C132 C131 C136 120.7(4) . . ?
C133 C132 C131 120.2(4) . . ?
C132 C133 C134 120.0(3) . . ?
C133 C134 C135 119.9(4) . . ?
C136 C135 C134 120.9(3) . . ?
C135 C136 C131 118.3(3) . . ?
C135 C136 N24 120.8(3) . . ?
C131 C136 N24 120.9(3) . . ?
O1 C138 C137 105.1(9) . . ?
C140 C139 O1 106.1(13) . . ?
O1 C141 C140 154.0(22) . . ?
C137 C142 O1 96.2(18) . . ?
C138 O1 C139 123.1(9) . . ?
C141 O1 C142 136.7(18) . . ?
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
Cr1 Cr2 1.9049(7) . y
Cr1 N12 2.056(2) . y
Cr1 N6 2.055(2) . y
Cr1 N9 2.067(3) . y
Cr1 N3 2.070(3) . y
Cr2 N1 2.051(3) . y
Cr2 N4 2.063(2) . y
Cr2 N7 2.064(3) . y
Cr2 N10 2.065(2) . y
Cr3 Cr4 1.9025(7) . ?
Cr3 N24 2.062(2) . ?
Cr3 N15 2.063(2) . ?
Cr3 N18 2.064(2) . ?
Cr3 N21 2.068(2) . ?
Cr4 N13 2.056(2) . ?
Cr4 N19 2.063(2) . ?
Cr4 N16 2.070(2) . ?
Cr4 N22 2.071(2) . ?
N1 C1 1.341(4) . ?
N1 C7 1.422(4) . ?
N2 C1 1.376(4) . ?
N2 C11 1.466(4) . ?
N2 C8 1.470(4) . ?
N3 C1 1.340(4) . ?
N3 C17 1.428(4) . ?
N4 C18 1.341(4) . ?
N4 C34 1.423(4) . ?
N5 C18 1.374(4) . ?
N5 C28 1.467(4) . ?
N5 C25 1.478(4) . ?
N6 C18 1.341(4) . ?
N6 C24 1.421(4) . ?
N7 C35 1.343(4) . ?
N7 C51 1.415(4) . ?
N8 C35 1.370(4) . ?
N8 C42 1.469(4) . ?
N8 C45 1.473(4) . ?
N9 C35 1.344(4) . ?
N9 C41 1.421(4) . ?
N10 C52 1.335(4) . ?
N10 C58 1.421(4) . ?
N11 C52 1.379(4) . ?
N11 C62 1.457(4) . ?
N11 C59 1.461(4) . ?
N12 C52 1.344(4) . ?
N12 C68 1.423(4) . ?
N13 C69 1.348(4) . ?
N13 C75 1.421(4) . ?
N14 C69 1.380(4) . ?
N14 C76 1.467(4) . ?
N14 C79 1.470(4) . ?
N15 C69 1.329(4) . ?
N15 C85 1.431(4) . ?
N16 C86 1.346(4) . ?
N16 C92 1.426(4) . ?
N17 C86 1.375(4) . ?
N17 C93 1.471(4) . ?
N17 C96 1.474(4) . ?
N18 C86 1.336(4) . ?
N18 C102 1.418(4) . ?
N19 C103 1.346(4) . ?
N19 C109 1.422(4) . ?
N20 C103 1.375(4) . ?
N20 C113 1.471(4) . ?
N20 C110 1.474(4) . ?
N21 C103 1.344(4) . ?
N21 C119 1.416(4) . ?
N22 C120 1.336(4) . ?
N22 C126 1.432(4) . ?
N23 C120 1.379(4) . ?
N23 C130 1.475(4) . ?
N23 C127 1.476(4) . ?
N24 C120 1.348(4) . ?
N24 C136 1.421(4) . ?
C2 C3 1.387(5) . ?
C2 C7 1.396(4) . ?
C3 C4 1.368(6) . ?
C4 C5 1.375(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.382(5) . ?
C8 C9 1.484(6) . ?
C9 C10 1.437(6) . ?
C10 C11 1.489(6) . ?
C12 C13 1.385(5) . ?
C12 C17 1.387(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.398(4) . ?
C19 C20 1.386(5) . ?
C19 C24 1.387(4) . ?
C20 C21 1.377(6) . ?
C21 C22 1.379(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.395(5) . ?
C25 C26 1.515(5) . ?
C26 C27 1.517(5) . ?
C27 C28 1.526(5) . ?
C29 C30 1.386(5) . ?
C29 C34 1.392(4) . ?
C30 C31 1.378(6) . ?
C31 C32 1.369(6) . ?
C32 C33 1.389(5) . ?
C33 C34 1.383(5) . ?
C36 C41 1.384(5) . ?
C36 C37 1.396(5) . ?
C37 C38 1.366(6) . ?
C38 C39 1.375(6) . ?
C39 C40 1.393(5) . ?
C40 C41 1.390(5) . ?
C42 C43 1.512(5) . ?
C43 C44 1.457(6) . ?
C44 C45 1.445(6) . ?
C46 C47 1.377(5) . ?
C46 C51 1.394(5) . ?
C47 C48 1.381(5) . ?
C48 C49 1.371(6) . ?
C49 C50 1.381(5) . ?
C50 C51 1.390(4) . ?
C53 C58 1.394(5) . ?
C53 C54 1.396(6) . ?
C54 C55 1.360(8) . ?
C55 C56 1.372(7) . ?
C56 C57 1.390(5) . ?
C57 C58 1.386(5) . ?
C59 C60 1.510(5) . ?
C60 C61 1.501(6) . ?
C61 C62 1.516(5) . ?
C63 C68 1.394(4) . ?
C63 C64 1.400(5) . ?
C64 C65 1.369(6) . ?
C65 C66 1.386(6) . ?
C66 C67 1.383(5) . ?
C67 C68 1.386(5) . ?
C70 C75 1.389(5) . ?
C70 C71 1.393(5) . ?
C71 C72 1.379(5) . ?
C72 C73 1.381(6) . ?
C73 C74 1.375(5) . ?
C74 C75 1.396(4) . ?
C76 C77 1.513(5) . ?
C77 C78 1.518(5) . ?
C78 C79 1.520(5) . ?
C80 C81 1.390(5) . ?
C80 C85 1.393(5) . ?
C81 C82 1.375(6) . ?
C82 C83 1.369(6) . ?
C83 C84 1.399(5) . ?
C84 C85 1.382(5) . ?
C87 C88 1.385(5) . ?
C87 C92 1.393(4) . ?
C88 C89 1.382(5) . ?
C89 C90 1.378(5) . ?
C90 C91 1.391(5) . ?
C91 C92 1.385(4) . ?
C93 C94 1.516(5) . ?
C94 C95 1.517(5) . ?
C95 C96 1.525(5) . ?
C97 C98 1.381(5) . ?
C97 C102 1.400(4) . ?
C98 C99 1.381(5) . ?
C99 C100 1.370(5) . ?
C100 C101 1.387(5) . ?
C101 C102 1.388(4) . ?
C104 C105 1.389(5) . ?
C104 C109 1.391(4) . ?
C105 C106 1.374(5) . ?
C106 C107 1.381(5) . ?
C107 C108 1.384(5) . ?
C108 C109 1.396(4) . ?
C110 C111 1.516(5) . ?
C111 C112 1.501(6) . ?
C112 C113 1.512(5) . ?
C114 C115 1.381(5) . ?
C114 C119 1.386(4) . ?
C115 C116 1.376(6) . ?
C116 C117 1.373(5) . ?
C117 C118 1.386(5) . ?
C118 C119 1.386(4) . ?
C121 C122 1.387(5) . ?
C121 C126 1.394(5) . ?
C122 C123 1.376(6) . ?
C123 C124 1.378(6) . ?
C124 C125 1.390(5) . ?
C125 C126 1.383(5) . ?
C127 C128 1.516(5) . ?
C128 C129 1.523(5) . ?
C129 C130 1.524(4) . ?
C131 C132 1.390(5) . ?
C131 C136 1.394(4) . ?
C132 C133 1.371(6) . ?
C133 C134 1.377(5) . ?
C134 C135 1.396(5) . ?
C135 C136 1.381(5) . ?
C137 C142 1.217(15) . ?
C137 C138 1.526(15) . ?
C138 O1 1.432(12) . ?
C139 C140 1.19(2) . ?
C139 O1 1.89(2) . ?
C140 C141 1.32(2) . ?
C141 O1 1.25(2) . ?
C142 O1 1.88(3) . ?
