#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:01:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180119 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/17/7101769.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_7101769
loop_
_publ_author_name
'Ismayilov, Rayyat H'
'Wang, Wen-Zhen'
'Wang, Rui-Ren'
'Yeh, Chen-Yu'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Four quadruple metal-metal bonds lined up: linear nonachromium(II)
 metal string complexes.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1121
_journal_page_last               1123
_journal_paper_doi               10.1039/b614597c
_journal_year                    2007
_chemical_formula_sum            'C111 H93 Cl3 Cr9 N42 S2'
_chemical_formula_weight         2653.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1689(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.5722(13)
_cell_length_b                   14.4390(5)
_cell_length_c                   19.2834(6)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     12008.8(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         10533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.2330
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1122P)²+102.9418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3432
_reflns_number_gt                4321
_reflns_number_total             10533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614597c.txt
_cod_data_source_block           ic11787
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.29343(4) 0.11791(12) 0.19792(9) 0.0557(5) Uani 1 1 d . . .
Cr3 Cr 0.39783(4) 0.11973(11) 0.22574(8) 0.0483(5) Uani 1 1 d . . .
Cr2 Cr 0.34104(10) 0.1172(3) 0.2089(2) 0.0469(13) Uiso 0.50 1 d P . 1
Cr4 Cr 0.44378(10) 0.1218(3) 0.2364(2) 0.0416(13) Uiso 0.50 1 d P . 1
Cr2' Cr 0.35132(11) 0.1179(3) 0.2143(2) 0.0480(13) Uiso 0.50 1 d P . 2
Cr4' Cr 0.45435(10) 0.1210(3) 0.2420(2) 0.0434(13) Uiso 0.50 1 d P . 2
Cr5 Cr 0.5000 0.12154(15) 0.2500 0.0471(6) Uani 1 2 d S . .
S1 S 0.17806(9) 0.1378(4) 0.1505(3) 0.160(3) Uani 1 1 d . . .
N1 N 0.2964(2) -0.0248(6) 0.1773(5) 0.058(2) Uani 1 1 d . . .
N2 N 0.34672(18) -0.0028(6) 0.1582(4) 0.051(2) Uani 1 1 d . . .
N3 N 0.39717(18) 0.0296(5) 0.1444(4) 0.044(2) Uani 1 1 d . . .
N4 N 0.44772(18) 0.0750(6) 0.1400(4) 0.046(2) Uani 1 1 d . . .
N5 N 0.49824(17) 0.1225(5) 0.1439(4) 0.0425(19) Uani 1 1 d . . .
N6 N 0.54888(19) 0.1677(6) 0.1608(4) 0.051(2) Uani 1 1 d . . .
N7 N 0.60063(18) 0.2091(5) 0.1913(4) 0.046(2) Uani 1 1 d . . .
N8 N 0.65211(19) 0.2349(6) 0.2316(4) 0.053(2) Uani 1 1 d . . .
N9 N 0.7024(2) 0.2608(6) 0.2822(5) 0.055(2) Uani 1 1 d . . .
N10 N 0.4935(2) 0.1270(7) -0.0009(5) 0.068(3) Uani 1 1 d . . .
N11 N 0.29512(19) 0.1445(6) 0.0939(5) 0.059(2) Uani 1 1 d . . .
N12 N 0.34573(19) 0.1926(6) 0.1231(4) 0.051(2) Uani 1 1 d . . .
N13 N 0.39694(19) 0.2300(5) 0.1582(4) 0.045(2) Uani 1 1 d . . .
N14 N 0.44837(18) 0.2531(6) 0.2045(5) 0.050(2) Uani 1 1 d . . .
N15 N 0.5000 0.2625(7) 0.2500 0.047(3) Uani 1 2 d S . .
N16 N 0.5000 0.4531(9) 0.2500 0.082(5) Uani 1 2 d S . .
N17 N 0.2983(2) 0.0899(6) 0.3055(4) 0.056(2) Uani 1 1 d . . .
N18 N 0.34793(19) 0.0432(6) 0.3007(4) 0.055(2) Uani 1 1 d . . .
N19 N 0.39912(18) 0.0090(5) 0.2926(4) 0.044(2) Uani 1 1 d . . .
N20 N 0.44995(18) -0.0106(5) 0.2740(4) 0.046(2) Uani 1 1 d . . .
N21 N 0.5000 -0.0184(7) 0.2500 0.040(3) Uani 1 2 d S . .
N22 N 0.5000 -0.2092(10) 0.2500 0.074(4) Uani 1 2 d S . .
N23 N 0.2410(2) 0.1220(6) 0.1859(5) 0.054(2) Uani 1 1 d . . .
C1 C 0.2726(3) -0.0803(10) 0.1830(7) 0.083(4) Uani 1 1 d . . .
H1A H 0.2535 -0.0519 0.1893 0.100 Uiso 1 1 calc R . .
C2 C 0.2732(3) -0.1713(11) 0.1808(8) 0.106(5) Uani 1 1 d . . .
H2A H 0.2552 -0.2069 0.1849 0.128 Uiso 1 1 calc R . .
C3 C 0.3012(3) -0.2141(10) 0.1722(8) 0.099(5) Uani 1 1 d . . .
H3A H 0.3029 -0.2797 0.1721 0.119 Uiso 1 1 calc R . .
C4 C 0.3257(3) -0.1613(8) 0.1640(6) 0.069(3) Uani 1 1 d . . .
H4A H 0.3447 -0.1896 0.1575 0.083 Uiso 1 1 calc R . .
C5 C 0.3234(2) -0.0658(8) 0.1650(5) 0.057(3) Uani 1 1 d . . .
C6 C 0.3717(2) -0.0246(8) 0.1244(5) 0.052(3) Uani 1 1 d . . .
C7 C 0.3721(2) -0.0909(8) 0.0711(5) 0.058(3) Uani 1 1 d . . .
H7A H 0.3540 -0.1260 0.0556 0.070 Uiso 1 1 calc R . .
C8 C 0.3985(2) -0.1049(7) 0.0416(6) 0.058(3) Uani 1 1 d . . .
H8A H 0.3993 -0.1529 0.0083 0.069 Uiso 1 1 calc R . .
C9 C 0.4242(3) -0.0479(8) 0.0609(6) 0.070(3) Uani 1 1 d . . .
H9A H 0.4423 -0.0551 0.0391 0.084 Uiso 1 1 calc R . .
C10 C 0.4232(2) 0.0195(7) 0.1124(5) 0.050(3) Uani 1 1 d . . .
C11 C 0.4715(2) 0.0975(7) 0.1023(6) 0.051(3) Uani 1 1 d . . .
C12 C 0.4697(2) 0.1037(8) 0.0295(5) 0.060(3) Uani 1 1 d . . .
H12A H 0.4505 0.0904 0.0012 0.073 Uiso 1 1 calc R . .
C13 C 0.5205(3) 0.1498(8) 0.0420(6) 0.061(3) Uani 1 1 d . . .
H13A H 0.5380 0.1675 0.0208 0.073 Uiso 1 1 calc R . .
C14 C 0.5234(2) 0.1481(7) 0.1139(6) 0.048(3) Uani 1 1 d . . .
C15 C 0.5738(2) 0.2209(7) 0.1445(6) 0.052(3) Uani 1 1 d . . .
C16 C 0.5724(2) 0.2846(8) 0.0910(6) 0.059(3) Uani 1 1 d . . .
H16A H 0.5535 0.2969 0.0612 0.071 Uiso 1 1 calc R . .
C17 C 0.6000(3) 0.3305(8) 0.0825(6) 0.071(3) Uani 1 1 d . . .
H17A H 0.5999 0.3734 0.0451 0.085 Uiso 1 1 calc R . .
C18 C 0.6270(3) 0.3158(8) 0.1257(6) 0.062(3) Uani 1 1 d . . .
H18A H 0.6457 0.3448 0.1171 0.075 Uiso 1 1 calc R . .
C19 C 0.6268(2) 0.2574(7) 0.1826(6) 0.050(3) Uani 1 1 d . . .
C20 C 0.6751(3) 0.2991(9) 0.2511(6) 0.058(3) Uani 1 1 d . . .
C21 C 0.6716(3) 0.3950(8) 0.2473(6) 0.064(3) Uani 1 1 d . . .
H21A H 0.6526 0.4212 0.2258 0.077 Uiso 1 1 calc R . .
C22 C 0.6955(3) 0.4512(9) 0.2746(7) 0.076(4) Uani 1 1 d . . .
H22A H 0.6931 0.5166 0.2731 0.092 Uiso 1 1 calc R . .
C23 C 0.7229(3) 0.4131(9) 0.3040(7) 0.078(4) Uani 1 1 d . . .
H23A H 0.7400 0.4512 0.3218 0.094 Uiso 1 1 calc R . .
C24 C 0.7253(3) 0.3183(9) 0.3071(6) 0.066(3) Uani 1 1 d . . .
H24A H 0.7444 0.2922 0.3283 0.079 Uiso 1 1 calc R . .
C25 C 0.2699(3) 0.1287(8) 0.0452(6) 0.059(3) Uani 1 1 d . . .
H25A H 0.2515 0.1066 0.0606 0.071 Uiso 1 1 calc R . .
C26 C 0.2698(3) 0.1428(8) -0.0243(7) 0.073(4) Uani 1 1 d . . .
H26A H 0.2517 0.1303 -0.0566 0.087 Uiso 1 1 calc R . .
C27 C 0.2964(3) 0.1760(9) -0.0481(6) 0.071(4) Uani 1 1 d . . .
H27A H 0.2968 0.1856 -0.0968 0.086 Uiso 1 1 calc R . .
C28 C 0.3219(3) 0.1944(8) -0.0009(6) 0.067(3) Uani 1 1 d . . .
H28A H 0.3402 0.2176 -0.0164 0.080 Uiso 1 1 calc R . .
C29 C 0.3212(3) 0.1793(8) 0.0706(6) 0.061(3) Uani 1 1 d . . .
C30 C 0.3704(2) 0.2522(8) 0.1152(6) 0.053(3) Uani 1 1 d . . .
C31 C 0.3687(3) 0.3260(8) 0.0723(6) 0.061(3) Uani 1 1 d . . .
H31A H 0.3497 0.3430 0.0449 0.073 Uiso 1 1 calc R . .
C32 C 0.3952(3) 0.3763(9) 0.0692(7) 0.081(4) Uani 1 1 d . . .
H32A H 0.3947 0.4263 0.0371 0.097 Uiso 1 1 calc R . .
C33 C 0.4226(3) 0.3554(8) 0.1121(6) 0.069(3) Uani 1 1 d . . .
H33A H 0.4408 0.3909 0.1098 0.082 Uiso 1 1 calc R . .
C34 C 0.4230(2) 0.2824(8) 0.1580(6) 0.058(3) Uani 1 1 d . . .
C35 C 0.4736(2) 0.3103(8) 0.2252(6) 0.060(3) Uani 1 1 d . . .
C36 C 0.4745(2) 0.4051(8) 0.2290(7) 0.074(4) Uani 1 1 d . . .
H36A H 0.4557 0.4382 0.2159 0.089 Uiso 1 1 calc R . .
C37 C 0.2750(2) 0.1116(7) 0.3418(6) 0.055(3) Uani 1 1 d . . .
H37A H 0.2564 0.1362 0.3166 0.067 Uiso 1 1 calc R . .
C38 C 0.2764(3) 0.1009(9) 0.4109(7) 0.074(4) Uani 1 1 d . . .
H38A H 0.2591 0.1163 0.4336 0.089 Uiso 1 1 calc R . .
C39 C 0.3038(3) 0.0664(9) 0.4496(6) 0.073(3) Uani 1 1 d . . .
H39A H 0.3056 0.0583 0.4989 0.087 Uiso 1 1 calc R . .
C40 C 0.3279(2) 0.0448(8) 0.4138(6) 0.061(3) Uani 1 1 d . . .
H40A H 0.3467 0.0215 0.4386 0.073 Uiso 1 1 calc R . .
C41 C 0.3252(2) 0.0566(7) 0.3423(6) 0.053(3) Uani 1 1 d . . .
C42 C 0.3733(2) -0.0144(7) 0.3219(5) 0.051(3) Uani 1 1 d . . .
C43 C 0.3732(2) -0.0910(8) 0.3650(5) 0.057(3) Uani 1 1 d . . .
H43A H 0.3546 -0.1107 0.3811 0.068 Uiso 1 1 calc R . .
C44 C 0.4004(2) -0.1376(7) 0.3838(5) 0.056(3) Uani 1 1 d . . .
H44A H 0.4012 -0.1865 0.4170 0.067 Uiso 1 1 calc R . .
C45 C 0.4271(2) -0.1150(7) 0.3552(5) 0.057(3) Uani 1 1 d . . .
H45A H 0.4459 -0.1483 0.3681 0.068 Uiso 1 1 calc R . .
C46 C 0.4256(2) -0.0427(7) 0.3074(5) 0.047(3) Uani 1 1 d . . .
C47 C 0.4745(2) -0.0674(8) 0.2625(5) 0.051(3) Uani 1 1 d . . .
C48 C 0.4746(3) -0.1624(8) 0.2603(6) 0.064(3) Uani 1 1 d . . .
H48A H 0.4563 -0.1954 0.2662 0.077 Uiso 1 1 calc R . .
C49 C 0.2174(3) 0.1310(10) 0.1741(8) 0.085(4) Uani 1 1 d . . .
C50 C 0.6795 0.5571 0.5108 0.200 Uiso 0.50 1 d P A 1
H50A H 0.6721 0.5147 0.5460 0.240 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.6521 0.6143 0.4540 0.200 Uiso 0.50 1 d P A 1
Cl2 Cl 0.7049 0.6421 0.5410 0.200 Uiso 0.50 1 d P A 1
Cl3 Cl 0.6995 0.5095 0.4502 0.200 Uiso 0.50 1 d P A 1
C1S C 0.6013 0.6202 0.2774 0.200 Uiso 0.50 1 d P B 2
H1SA H 0.5802 0.6363 0.2562 0.300 Uiso 0.50 1 calc PR B 2
H1SB H 0.6053 0.5550 0.2679 0.300 Uiso 0.50 1 calc PR B 2
H1SC H 0.6161 0.6593 0.2574 0.300 Uiso 0.50 1 calc PR B 2
C2S C 0.6046 0.6355 0.3550 0.200 Uiso 0.50 1 d P B 2
H2SA H 0.5901 0.5959 0.3769 0.240 Uiso 0.50 1 calc PR B 2
H2SB H 0.6010 0.7012 0.3663 0.240 Uiso 0.50 1 calc PR B 2
C3S C 0.6377 0.6077 0.3780 0.200 Uiso 0.50 1 d P B 2
H3SA H 0.6507 0.6455 0.3506 0.240 Uiso 0.50 1 calc PR B 2
H3SB H 0.6398 0.5426 0.3634 0.240 Uiso 0.50 1 calc PR B 2
C4S C 0.6521 0.6143 0.4540 0.200 Uiso 0.50 1 d P B 2
H4SA H 0.6402 0.5724 0.4810 0.240 Uiso 0.50 1 calc PR B 2
H4SB H 0.6485 0.6781 0.4698 0.240 Uiso 0.50 1 calc PR B 2
C5S C 0.6870 0.5924 0.4760 0.200 Uiso 0.50 1 d P B 2
H5SA H 0.6978 0.6063 0.4354 0.240 Uiso 0.50 1 calc PR B 2
H5SB H 0.6889 0.5248 0.4844 0.240 Uiso 0.50 1 calc PR B 2
C6S C 0.7049 0.6421 0.5410 0.200 Uiso 0.50 1 d P B 2
H6SA H 0.7265 0.6211 0.5482 0.300 Uiso 0.50 1 calc PR B 2
H6SB H 0.6953 0.6273 0.5826 0.300 Uiso 0.50 1 calc PR B 2
H6SC H 0.7043 0.7092 0.5333 0.300 Uiso 0.50 1 calc PR B 2
C7S C 0.4092 0.4497 -0.1970 0.200 Uiso 0.50 1 d P C 1
H7SA H 0.3868 0.4497 -0.2137 0.300 Uiso 0.50 1 calc PR C 1
H7SB H 0.4196 0.4067 -0.2253 0.300 Uiso 0.50 1 calc PR C 1
H7SC H 0.4174 0.5122 -0.2011 0.300 Uiso 0.50 1 calc PR C 1
C8S C 0.4146 0.4198 -0.1220 0.200 Uiso 0.50 1 d P C 1
H8SA H 0.4049 0.3581 -0.1199 0.240 Uiso 0.50 1 calc PR C 1
H8SB H 0.4028 0.4628 -0.0958 0.240 Uiso 0.50 1 calc PR C 1
C9S C 0.4466 0.4128 -0.0815 0.200 Uiso 0.50 1 d P C 1
H9SA H 0.4520 0.4770 -0.0663 0.240 Uiso 0.50 1 calc PR C 1
H9SB H 0.4438 0.3786 -0.0383 0.240 Uiso 0.50 1 calc PR C 1
C10S C 0.4757 0.3742 -0.1026 0.200 Uiso 0.50 1 d P C 1
H10A H 0.4789 0.4017 -0.1480 0.240 Uiso 0.50 1 calc PR C 1
H10B H 0.4733 0.3065 -0.1093 0.240 Uiso 0.50 1 calc PR C 1
C11S C 0.5035 0.3929 -0.0496 0.200 Uiso 0.50 1 d P C 1
H11A H 0.5045 0.3509 -0.0088 0.240 Uiso 0.50 1 calc PR C 1
H11B H 0.5041 0.4580 -0.0334 0.240 Uiso 0.50 1 calc PR C 1
C12S C 0.5286 0.3726 -0.0931 0.200 Uiso 0.50 1 d P C 1
H12B H 0.5489 0.3821 -0.0647 0.300 Uiso 0.50 1 calc PR C 1
H12C H 0.5265 0.4143 -0.1336 0.300 Uiso 0.50 1 calc PR C 1
H12D H 0.5268 0.3083 -0.1093 0.300 Uiso 0.50 1 calc PR C 1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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 Cr1 Cr2 85.7(3) . .
N11 Cr1 N17 172.3(3) . .
Cr2 Cr1 N17 86.5(3) . .
N11 Cr1 N9 88.9(4) . 2_655
Cr2 Cr1 N9 85.8(3) . 2_655
N17 Cr1 N9 90.9(3) . 2_655
N11 Cr1 N1 89.3(4) . .
Cr2 Cr1 N1 85.8(3) . .
N17 Cr1 N1 89.8(3) . .
N9 Cr1 N1 171.5(3) 2_655 .
N11 Cr1 N23 94.1(3) . .
Cr2 Cr1 N23 178.8(3) . .
N17 Cr1 N23 93.7(3) . .
N9 Cr1 N23 93.0(3) 2_655 .
N1 Cr1 N23 95.4(3) . .
N11 Cr1 Cr2' 87.0(3) . .
Cr2 Cr1 Cr2' 1.39(19) . .
N17 Cr1 Cr2' 85.3(3) . .
N9 Cr1 Cr2' 85.3(3) 2_655 .
N1 Cr1 Cr2' 86.4(3) . .
N23 Cr1 Cr2' 178.0(3) . .
Cr4 Cr3 Cr2' 179.6(2) . .
Cr4 Cr3 N3 89.6(3) . .
Cr2' Cr3 N3 90.2(3) . .
Cr4 Cr3 N7 89.3(3) . 2_655
Cr2' Cr3 N7 90.8(3) . 2_655
N3 Cr3 N7 178.7(3) . 2_655
Cr4 Cr3 N19 90.5(3) . .
Cr2' Cr3 N19 89.8(3) . .
N3 Cr3 N19 89.0(3) . .
N7 Cr3 N19 90.3(3) 2_655 .
Cr4 Cr3 N13 89.0(3) . .
Cr2' Cr3 N13 90.7(3) . .
N3 Cr3 N13 90.5(3) . .
N7 Cr3 N13 90.2(3) 2_655 .
N19 Cr3 N13 179.3(3) . .
Cr4 Cr3 Cr4' 1.48(18) . .
Cr2' Cr3 Cr4' 178.90(17) . .
N3 Cr3 Cr4' 90.4(2) . .
N7 Cr3 Cr4' 88.5(2) 2_655 .
N19 Cr3 Cr4' 89.3(2) . .
N13 Cr3 Cr4' 90.2(3) . .
Cr4 Cr3 Cr2 178.34(16) . .
Cr2' Cr3 Cr2 1.30(19) . .
N3 Cr3 Cr2 89.1(3) . .
N7 Cr3 Cr2 91.9(2) 2_655 .
N19 Cr3 Cr2 90.5(2) . .
N13 Cr3 Cr2 90.0(3) . .
Cr4' Cr3 Cr2 179.51(17) . .
N12 Cr2 N2 91.9(4) . .
N12 Cr2 N8 89.3(4) . 2_655
N2 Cr2 N8 164.5(4) . 2_655
N12 Cr2 N18 165.9(4) . .
N2 Cr2 N18 87.6(4) . .
N8 Cr2 N18 87.5(4) 2_655 .
N12 Cr2 Cr1 97.6(3) . .
N2 Cr2 Cr1 98.4(3) . .
N8 Cr2 Cr1 96.8(3) 2_655 .
N18 Cr2 Cr1 96.5(3) . .
N12 Cr2 Cr3 83.3(3) . .
N2 Cr2 Cr3 83.5(3) . .
N8 Cr2 Cr3 81.3(3) 2_655 .
N18 Cr2 Cr3 82.7(3) . .
Cr1 Cr2 Cr3 177.9(2) . .
Cr3 Cr4 N4 96.7(3) . .
Cr3 Cr4 N14 97.2(3) . .
N4 Cr4 N14 90.5(4) . .
Cr3 Cr4 N20 95.9(3) . .
N4 Cr4 N20 89.3(4) . .
N14 Cr4 N20 166.9(4) . .
Cr3 Cr4 N6 96.9(3) . 2_655
N4 Cr4 N6 166.3(4) . 2_655
N14 Cr4 N6 89.1(4) . 2_655
N20 Cr4 N6 88.0(4) . 2_655
Cr3 Cr4 Cr5 179.0(2) . .
N4 Cr4 Cr5 83.2(3) . .
N14 Cr4 Cr5 83.8(3) . .
N20 Cr4 Cr5 83.1(3) . .
N6 Cr4 Cr5 83.2(3) 2_655 .
N8 Cr2' Cr3 94.6(3) 2_655 .
N8 Cr2' N18 90.0(4) 2_655 .
Cr3 Cr2' N18 96.2(3) . .
N8 Cr2' N2 170.1(4) 2_655 .
Cr3 Cr2' N2 95.2(3) . .
N18 Cr2' N2 88.1(4) . .
N8 Cr2' N12 89.7(4) 2_655 .
Cr3 Cr2' N12 94.7(3) . .
N18 Cr2' N12 169.1(4) . .
N2 Cr2' N12 90.3(4) . .
N8 Cr2' Cr1 85.3(3) 2_655 .
Cr3 Cr2' Cr1 178.8(2) . .
N18 Cr2' Cr1 85.0(3) . .
N2 Cr2' Cr1 84.9(3) . .
N12 Cr2' Cr1 84.1(3) . .
Cr5 Cr4' N20 96.8(3) . .
Cr5 Cr4' N6 97.4(3) . 2_655
N20 Cr4' N6 90.5(4) . 2_655
Cr5 Cr4' N14 95.8(3) . .
N20 Cr4' N14 167.3(4) . .
N6 Cr4' N14 89.7(4) 2_655 .
Cr5 Cr4' N4 94.5(3) . .
N20 Cr4' N4 88.9(4) . .
N6 Cr4' N4 168.0(4) 2_655 .
N14 Cr4' N4 88.2(4) . .
Cr5 Cr4' Cr3 177.1(2) . .
N20 Cr4' Cr3 83.9(3) . .
N6 Cr4' Cr3 85.4(3) 2_655 .
N14 Cr4' Cr3 83.5(3) . .
N4 Cr4' Cr3 82.7(3) . .
Cr4' Cr5 Cr4' 179.6(3) 2_655 .
Cr4' Cr5 N21 89.78(13) 2_655 .
Cr4' Cr5 N21 89.78(13) . .
Cr4' Cr5 N15 90.22(13) 2_655 .
Cr4' Cr5 N15 90.22(13) . .
N21 Cr5 N15 180.000(1) . .
Cr4' Cr5 N5 91.6(2) 2_655 2_655
Cr4' Cr5 N5 88.4(2) . 2_655
N21 Cr5 N5 90.4(2) . 2_655
N15 Cr5 N5 89.6(2) . 2_655
Cr4' Cr5 N5 88.4(2) 2_655 .
Cr4' Cr5 N5 91.6(2) . .
N21 Cr5 N5 90.4(2) . .
N15 Cr5 N5 89.6(2) . .
N5 Cr5 N5 179.2(4) 2_655 .
Cr4' Cr5 Cr4 1.73(18) 2_655 2_655
Cr4' Cr5 Cr4 178.30(18) . 2_655
N21 Cr5 Cr4 90.10(11) . 2_655
N15 Cr5 Cr4 89.90(11) . 2_655
N5 Cr5 Cr4 89.9(2) 2_655 2_655
N5 Cr5 Cr4 90.1(2) . 2_655
Cr4' Cr5 Cr4 178.30(18) 2_655 .
Cr4' Cr5 Cr4 1.73(18) . .
N21 Cr5 Cr4 90.10(11) . .
N15 Cr5 Cr4 89.90(11) . .
N5 Cr5 Cr4 90.1(2) 2_655 .
N5 Cr5 Cr4 89.9(2) . .
Cr4 Cr5 Cr4 179.8(2) 2_655 .
C1 N1 C5 117.1(10) . .
C1 N1 Cr1 120.4(8) . .
C5 N1 Cr1 122.2(7) . .
C6 N2 C5 122.2(9) . .
C6 N2 Cr2 125.5(7) . .
C5 N2 Cr2 112.1(7) . .
C6 N2 Cr2' 114.7(7) . .
C5 N2 Cr2' 121.9(7) . .
Cr2 N2 Cr2' 12.55(17) . .
C6 N3 C10 120.0(8) . .
C6 N3 Cr3 120.4(7) . .
C10 N3 Cr3 119.5(7) . .
C10 N4 C11 121.9(8) . .
C10 N4 Cr4 112.9(6) . .
C11 N4 Cr4 125.1(7) . .
C10 N4 Cr4' 123.5(7) . .
C11 N4 Cr4' 114.3(6) . .
Cr4 N4 Cr4' 12.86(16) . .
C14 N5 C11 119.6(8) . .
C14 N5 Cr5 120.7(7) . .
C11 N5 Cr5 119.7(6) . .
C14 N6 C15 123.5(9) . .
C14 N6 Cr4' 113.0(7) . 2_655
C15 N6 Cr4' 123.4(7) . 2_655
C14 N6 Cr4 124.8(7) . 2_655
C15 N6 Cr4 111.7(7) . 2_655
Cr4' N6 Cr4 12.77(16) 2_655 2_655
C19 N7 C15 120.1(8) . .
C19 N7 Cr3 118.8(7) . 2_655
C15 N7 Cr3 121.1(6) . 2_655
C20 N8 C19 120.5(9) . .
C20 N8 Cr2' 122.0(8) . 2_655
C19 N8 Cr2' 116.2(7) . 2_655
C20 N8 Cr2 111.2(7) . 2_655
C19 N8 Cr2 127.9(7) . 2_655
Cr2' N8 Cr2 12.54(17) 2_655 2_655
C24 N9 C20 117.6(10) . .
C24 N9 Cr1 120.3(8) . 2_655
C20 N9 Cr1 121.6(7) . 2_655
C12 N10 C13 117.1(9) . .
C25 N11 C29 117.5(10) . .
C25 N11 Cr1 120.4(7) . .
C29 N11 Cr1 122.2(7) . .
C29 N12 C30 122.1(9) . .
C29 N12 Cr2 111.7(7) . .
C30 N12 Cr2 126.2(7) . .
C29 N12 Cr2' 122.9(7) . .
C30 N12 Cr2' 114.7(7) . .
Cr2 N12 Cr2' 12.55(17) . .
C30 N13 C34 120.2(9) . .
C30 N13 Cr3 120.4(7) . .
C34 N13 Cr3 119.4(7) . .
C34 N14 C35 122.1(9) . .
C34 N14 Cr4 112.4(7) . .
C35 N14 Cr4 125.6(7) . .
C34 N14 Cr4' 124.3(7) . .
C35 N14 Cr4' 113.4(7) . .
Cr4 N14 Cr4' 12.93(16) . .
C35 N15 C35 119.5(13) 2_655 .
C35 N15 Cr5 120.3(6) 2_655 .
C35 N15 Cr5 120.3(6) . .
C36 N16 C36 116.9(14) 2_655 .
C37 N17 C41 117.7(9) . .
C37 N17 Cr1 119.5(8) . .
C41 N17 Cr1 122.6(7) . .
C41 N18 C42 121.3(9) . .
C41 N18 Cr2' 123.6(7) . .
C42 N18 Cr2' 114.5(7) . .
C41 N18 Cr2 113.7(7) . .
C42 N18 Cr2 125.1(7) . .
Cr2' N18 Cr2 12.52(17) . .
C42 N19 C46 119.9(9) . .
C42 N19 Cr3 120.0(7) . .
C46 N19 Cr3 120.1(6) . .
C47 N20 C46 122.0(8) . .
C47 N20 Cr4' 113.5(6) . .
C46 N20 Cr4' 124.5(7) . .
C47 N20 Cr4 124.0(7) . .
C46 N20 Cr4 113.8(6) . .
Cr4' N20 Cr4 12.90(16) . .
C47 N21 C47 117.7(12) 2_655 .
C47 N21 Cr5 121.1(6) 2_655 .
C47 N21 Cr5 121.1(6) . .
C48 N22 C48 119.2(14) 2_655 .
C49 N23 Cr1 171.0(11) . .
C2 C1 N1 125.4(13) . .
C1 C2 C3 117.9(13) . .
C4 C3 C2 119.1(14) . .
C3 C4 C5 120.4(12) . .
N1 C5 C4 120.0(10) . .
N1 C5 N2 113.2(10) . .
C4 C5 N2 126.7(11) . .
N3 C6 N2 113.4(9) . .
N3 C6 C7 120.3(9) . .
N2 C6 C7 126.2(10) . .
C8 C7 C6 120.1(10) . .
C7 C8 C9 119.5(10) . .
C10 C9 C8 119.6(10) . .
N3 C10 N4 114.0(9) . .
N3 C10 C9 120.4(10) . .
N4 C10 C9 125.4(10) . .
N5 C11 N4 113.2(9) . .
N5 C11 C12 119.6(9) . .
N4 C11 C12 127.0(9) . .
N10 C12 C11 122.1(10) . .
C14 C13 N10 123.4(10) . .
N6 C14 N5 114.0(9) . .
N6 C14 C13 128.1(9) . .
N5 C14 C13 117.9(9) . .
C16 C15 N7 120.9(9) . .
C16 C15 N6 125.5(10) . .
N7 C15 N6 113.5(9) . .
C15 C16 C17 117.1(10) . .
C18 C17 C16 122.4(11) . .
C17 C18 C19 118.6(10) . .
N7 C19 C18 120.5(10) . .
N7 C19 N8 113.3(9) . .
C18 C19 N8 126.0(9) . .
N9 C20 N8 113.6(10) . .
N9 C20 C21 120.5(10) . .
N8 C20 C21 125.6(11) . .
C22 C21 C20 119.7(12) . .
C23 C22 C21 119.7(12) . .
C22 C23 C24 118.5(12) . .
N9 C24 C23 123.9(12) . .
C26 C25 N11 123.1(11) . .
C25 C26 C27 119.5(11) . .
C28 C27 C26 119.1(11) . .
C27 C28 C29 120.0(11) . .
N11 C29 N12 113.8(10) . .
N11 C29 C28 120.8(10) . .
N12 C29 C28 125.4(11) . .
C31 C30 N13 121.7(10) . .
C31 C30 N12 125.5(10) . .
N13 C30 N12 112.8(9) . .
C30 C31 C32 118.4(11) . .
C31 C32 C33 121.2(11) . .
C34 C33 C32 118.7(11) . .
N13 C34 C33 119.6(10) . .
N13 C34 N14 114.6(9) . .
C33 C34 N14 125.8(10) . .
N15 C35 C36 117.9(11) . .
N15 C35 N14 113.2(9) . .
C36 C35 N14 128.7(10) . .
N16 C36 C35 123.7(11) . .
C38 C37 N17 124.1(11) . .
C37 C38 C39 119.1(11) . .
C40 C39 C38 117.8(11) . .
C39 C40 C41 120.8(11) . .
N17 C41 N18 112.5(9) . .
N17 C41 C40 120.5(9) . .
N18 C41 C40 126.9(10) . .
N19 C42 C43 121.1(10) . .
N19 C42 N18 113.2(9) . .
C43 C42 N18 125.6(9) . .
C44 C43 C42 118.5(10) . .
C43 C44 C45 121.3(10) . .
C46 C45 C44 118.5(10) . .
N19 C46 C45 120.3(9) . .
N19 C46 N20 113.4(9) . .
C45 C46 N20 126.2(9) . .
N21 C47 C48 120.3(10) . .
N21 C47 N20 112.7(9) . .
C48 C47 N20 126.9(10) . .
N22 C48 C47 121.1(11) . .
N23 C49 S1 175.3(16) . .
Cl3 C50 Cl2 98.9 . .
Cl3 C50 Cl1 97.7 . .
Cl2 C50 Cl1 103.4 . .
C1S C2S C3S 102.0 . .
C2S C3S C4S 121.2 . .
C3S C4S C5S 120.4 . .
C4S C5S C6S 119.1 . .
C7S C8S C9S 122.2 . .
C10S C9S C8S 130.0 . .
C9S C10S C11S 112.5 . .
C10S C11S C12S 99.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N11 2.055(9) .
Cr1 Cr2 2.055(5) .
Cr1 N17 2.094(9) .
Cr1 N9 2.101(9) 2_655
Cr1 N1 2.106(9) .
Cr1 N23 2.265(9) .
Cr1 Cr2' 2.497(5) .
Cr3 Cr4 1.984(4) .
Cr3 Cr2' 2.007(5) .
Cr3 N3 2.034(8) .
Cr3 N7 2.050(8) 2_655
Cr3 N19 2.050(8) .
Cr3 N13 2.054(8) .
Cr3 Cr4' 2.438(5) .
Cr3 Cr2 2.450(5) .
Cr2 N12 2.014(9) .
Cr2 N2 2.021(9) .
Cr2 N8 2.050(9) 2_655
Cr2 N18 2.054(9) .
Cr4 N4 2.009(8) .
Cr4 N14 2.012(9) .
Cr4 N20 2.049(9) .
Cr4 N6 2.071(9) 2_655
Cr4 Cr5 2.426(4) .
Cr2' N8 2.003(9) 2_655
Cr2' N18 2.009(9) .
Cr2' N2 2.046(9) .
Cr2' N12 2.047(9) .
Cr4' Cr5 1.973(4) .
Cr4' N20 2.016(9) .
Cr4' N6 2.016(9) 2_655
Cr4' N14 2.043(9) .
Cr4' N4 2.057(9) .
Cr5 Cr4' 1.973(4) 2_655
Cr5 N21 2.021(10) .
Cr5 N15 2.035(11) .
Cr5 N5 2.037(7) 2_655
Cr5 N5 2.037(7) .
Cr5 Cr4 2.426(4) 2_655
S1 C49 1.713(15) .
N1 C1 1.327(13) .
N1 C5 1.369(13) .
N2 C6 1.383(12) .
N2 C5 1.384(12) .
N3 C6 1.368(12) .
N3 C10 1.375(12) .
N4 C10 1.380(12) .
N4 C11 1.386(12) .
N5 C14 1.360(11) .
N5 C11 1.365(12) .
N6 C14 1.358(12) .
N6 C15 1.399(12) .
N6 Cr4' 2.016(9) 2_655
N6 Cr4 2.071(9) 2_655
N7 C19 1.366(12) .
N7 C15 1.383(12) .
N7 Cr3 2.050(8) 2_655
N8 C20 1.378(13) .
N8 C19 1.385(12) .
N8 Cr2' 2.003(9) 2_655
N8 Cr2 2.050(9) 2_655
N9 C24 1.334(12) .
N9 C20 1.370(13) .
N9 Cr1 2.101(9) 2_655
N10 C12 1.306(12) .
N10 C13 1.377(13) .
N11 C25 1.360(12) .
N11 C29 1.375(13) .
N12 C29 1.377(13) .
N12 C30 1.400(12) .
N13 C30 1.364(12) .
N13 C34 1.365(12) .
N14 C34 1.387(13) .
N14 C35 1.387(13) .
N15 C35 1.369(11) 2_655
N15 C35 1.369(11) .
N16 C36 1.324(12) 2_655
N16 C36 1.324(12) .
N17 C37 1.350(12) .
N17 C41 1.371(12) .
N18 C41 1.372(12) .
N18 C42 1.396(12) .
N19 C42 1.371(12) .
N19 C46 1.371(12) .
N20 C47 1.390(12) .
N20 C46 1.395(12) .
N21 C47 1.367(11) 2_655
N21 C47 1.367(11) .
N22 C48 1.336(12) 2_655
N22 C48 1.336(12) .
N23 C49 1.028(14) .
C1 C2 1.316(18) .
C2 C3 1.400(18) .
C3 C4 1.337(15) .
C4 C5 1.382(15) .
C6 C7 1.405(14) .
C7 C8 1.369(13) .
C8 C9 1.398(14) .
C9 C10 1.395(14) .
C11 C12 1.398(14) .
C13 C14 1.374(14) .
C15 C16 1.377(14) .
C16 C17 1.407(14) .
C17 C18 1.358(14) .
C18 C19 1.385(14) .
C20 C21 1.395(15) .
C21 C22 1.367(15) .
C22 C23 1.364(16) .
C23 C24 1.373(16) .
C25 C26 1.355(15) .
C26 C27 1.393(15) .
C27 C28 1.358(15) .
C28 C29 1.401(14) .
C30 C31 1.345(14) .
C31 C32 1.371(15) .
C32 C33 1.386(15) .
C33 C34 1.375(14) .
C35 C36 1.371(15) .
C37 C38 1.334(15) .
C38 C39 1.408(16) .
C39 C40 1.374(14) .
C40 C41 1.377(14) .
C42 C43 1.383(14) .
C43 C44 1.368(13) .
C44 C45 1.395(13) .
C45 C46 1.388(13) .
C47 C48 1.373(15) .
C50 Cl3 1.6993 .
C50 Cl2 1.7004 .
C50 Cl1 1.7150 .
C1S C2S 1.4990 .
C2S C3S 1.5031 .
C3S C4S 1.5115 .
C4S C5S 1.5528 .
C5S C6S 1.5565 .
C7S C8S 1.4955 .
C8S C9S 1.4997 .
C9S C10S 1.4932 .
C10S C11S 1.4951 .
C11S C12S 1.4987 .
