#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100761.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_7100761
loop_
_publ_author_name
'Kim Dunbar'
'Jose-Ramon Galan-Mascaros'
'Robert A. Heintz'
'Eric Schelter'
_publ_section_title
;
Unexpected Conversion of a Hexacyanometallate to a
Homoleptic Nitrile Complex with Triphenylborane Substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414262d
_journal_year                    2005
_chemical_formula_moiety
'C114 H90 N6 B6 (C8 H20 N1) 2(C8 N1) 5(C2 H3 N1)'
_chemical_formula_sum            'C148 H122 B6 Cr N14'
_chemical_formula_weight         2213.46
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.879(6)
_cell_length_b                   17.256(4)
_cell_length_c                   27.838(6)
_cell_measurement_temperature    25(2)
_cell_volume                     12984(5)
_diffrn_ambient_temperature      25(2)
_exptl_crystal_density_diffrn    1.132
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100761
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 -0.5000 0.0000 0.0210(2) Uani 1 2 d S . .
Cr2 Cr 1.0000 -0.5000 0.5000 0.0211(2) Uani 1 2 d S . .
N3 N 0.54188(11) -0.42401(17) 0.05146(11) 0.0247(7) Uani 1 1 d . . .
N2 N 0.48831(10) -0.56367(17) 0.05654(11) 0.0200(6) Uani 1 1 d . . .
C51 C 0.67141(15) -0.3793(2) 0.08175(14) 0.0310(9) Uani 1 1 d . . .
H51 H 0.6471 -0.4155 0.0627 0.037 Uiso 1 1 calc R . .
N1 N 0.56102(12) -0.56250(17) 0.00798(11) 0.0248(7) Uani 1 1 d . . .
C1 C 0.59520(16) -0.5951(2) 0.00913(14) 0.0279(9) Uani 1 1 d . . .
C52 C 0.57791(14) -0.2294(2) 0.09242(16) 0.0308(9) Uani 1 1 d . . .
C46 C 0.65778(14) -0.3221(2) 0.10917(13) 0.0252(8) Uani 1 1 d . . .
B3 B 0.60341(16) -0.3135(2) 0.11356(16) 0.0264(10) Uani 1 1 d . . .
C3 C 0.56756(14) -0.3781(2) 0.07742(14) 0.0225(8) Uani 1 1 d . . .
C48 C 0.74331(15) -0.2762(2) 0.13612(16) 0.0354(10) Uani 1 1 d . . .
H48 H 0.7679 -0.2405 0.1553 0.043 Uiso 1 1 calc R . .
C33 C 0.49200(16) -0.8134(2) 0.13852(14) 0.0332(9) Uani 1 1 d . . .
H33 H 0.4633 -0.8174 0.1476 0.040 Uiso 1 1 calc R . .
C35 C 0.38419(15) -0.6855(2) 0.05478(15) 0.0319(9) Uani 1 1 d . . .
H35 H 0.3983 -0.6727 0.0297 0.038 Uiso 1 1 calc R . .
C58 C 0.60490(14) -0.3327(2) 0.17174(14) 0.0272(9) Uani 1 1 d . . .
C15 C 0.57614(15) -0.7415(2) -0.04804(16) 0.0363(10) Uani 1 1 d . . .
H15 H 0.5513 -0.7120 -0.0412 0.044 Uiso 1 1 calc R . .
C34 C 0.41388(15) -0.6825(2) 0.10656(15) 0.0313(9) Uani 1 1 d . . .
B6 B 0.93267(17) -0.2918(2) 0.56685(16) 0.0274(10) Uani 1 1 d . . .
C13 C 0.59748(16) -0.8505(2) -0.08963(15) 0.0349(10) Uani 1 1 d . . .
H13 H 0.5880 -0.8953 -0.1107 0.042 Uiso 1 1 calc R . .
C28 C 0.50474(15) -0.7409(2) 0.12404(14) 0.0301(9) Uani 1 1 d . . .
C2 C 0.48178(14) -0.6021(2) 0.08503(16) 0.0310(9) Uani 1 1 d . . .
C49 C 0.75527(15) -0.3340(2) 0.10812(15) 0.0356(10) Uani 1 1 d . . .
H49 H 0.7879 -0.3378 0.1077 0.043 Uiso 1 1 calc R . .
C32 C 0.51977(16) -0.8792(2) 0.13999(15) 0.0383(10) Uani 1 1 d . . .
H32 H 0.5099 -0.9274 0.1499 0.046 Uiso 1 1 calc R . .
B5 B 0.83965(18) -0.5996(3) 0.47319(19) 0.0355(11) Uani 1 1 d . . .
C29 C 0.54692(16) -0.7395(2) 0.11049(17) 0.0401(10) Uani 1 1 d . . .
H29 H 0.5566 -0.6920 0.0996 0.048 Uiso 1 1 calc R . .
C11 C 0.66049(15) -0.7634(2) -0.03834(14) 0.0306(9) Uani 1 1 d . . .
H11 H 0.6944 -0.7492 -0.0249 0.037 Uiso 1 1 calc R . .
B1 B 0.64431(17) -0.6410(3) 0.00985(19) 0.0353(11) Uani 1 1 d . . .
C54 C 0.52807(15) -0.1439(2) 0.02349(18) 0.0411(11) Uani 1 1 d . . .
H54 H 0.5088 -0.1368 -0.0117 0.049 Uiso 1 1 calc R . .
C22 C 0.67553(14) -0.6609(2) 0.06971(17) 0.0378(10) Uani 1 1 d . . .
C12 C 0.64684(15) -0.8286(2) -0.06918(15) 0.0321(9) Uani 1 1 d . . .
H12 H 0.6713 -0.8584 -0.0763 0.038 Uiso 1 1 calc R . .
C50 C 0.71951(15) -0.3862(2) 0.08087(16) 0.0370(10) Uani 1 1 d . . .
H50 H 0.7274 -0.4263 0.0617 0.044 Uiso 1 1 calc R . .
C39 C 0.39142(17) -0.7022(2) 0.14192(17) 0.0411(11) Uani 1 1 d . . .
H39 H 0.4103 -0.7002 0.1776 0.049 Uiso 1 1 calc R . .
C53 C 0.54932(14) -0.2157(2) 0.04097(16) 0.0328(9) Uani 1 1 d . . .
H53 H 0.5442 -0.2570 0.0170 0.039 Uiso 1 1 calc R . .
C10 C 0.62578(14) -0.7174(2) -0.02633(14) 0.0302(9) Uani 1 1 d . . .
B2 B 0.47271(18) -0.6635(3) 0.12568(17) 0.0321(10) Uani 1 1 d . . .
C38 C 0.34215(18) -0.7244(3) 0.12611(19) 0.0465(12) Uani 1 1 d . . .
H38 H 0.3280 -0.7382 0.1510 0.056 Uiso 1 1 calc R . .
C40 C 0.49176(16) -0.6234(2) 0.18231(15) 0.0383(10) Uani 1 1 d . . .
C63 C 0.64466(16) -0.3696(3) 0.20820(16) 0.0407(11) Uani 1 1 d . . .
H63 H 0.6726 -0.3825 0.1993 0.049 Uiso 1 1 calc R . .
C36 C 0.33499(17) -0.7064(2) 0.03895(18) 0.0445(11) Uani 1 1 d . . .
H36 H 0.3155 -0.7070 0.0034 0.053 Uiso 1 1 calc R . .
C47 C 0.69531(14) -0.2701(2) 0.13620(14) 0.0300(9) Uani 1 1 d . . .
H47 H 0.6877 -0.2294 0.1552 0.036 Uiso 1 1 calc R . .
C44 C 0.5037(3) -0.5125(3) 0.2387(2) 0.088(2) Uani 1 1 d . . .
H44 H 0.5028 -0.4578 0.2422 0.106 Uiso 1 1 calc R . .
C57 C 0.58466(15) -0.1660(2) 0.12548(19) 0.0422(11) Uani 1 1 d . . .
H57 H 0.6042 -0.1723 0.1607 0.051 Uiso 1 1 calc R . .
C62 C 0.64545(17) -0.3882(3) 0.25642(16) 0.0457(11) Uani 1 1 d . . .
H62 H 0.6732 -0.4146 0.2796 0.055 Uiso 1 1 calc R . .
C23 C 0.68685(17) -0.7340(2) 0.08945(16) 0.0427(11) Uani 1 1 d . . .
H23 H 0.6758 -0.7770 0.0669 0.051 Uiso 1 1 calc R . .
C37 C 0.31392(17) -0.7268(2) 0.0753(2) 0.0485(12) Uani 1 1 d . . .
H37 H 0.2802 -0.7421 0.0647 0.058 Uiso 1 1 calc R . .
C56 C 0.56365(17) -0.0941(2) 0.1083(2) 0.0536(13) Uani 1 1 d . . .
H56 H 0.5691 -0.0522 0.1318 0.064 Uiso 1 1 calc R . .
B4 B 0.93110(17) -0.3779(2) 0.33566(16) 0.0265(10) Uani 1 1 d . . .
C14 C 0.56211(16) -0.8064(2) -0.07904(15) 0.0356(10) Uani 1 1 d . . .
H14 H 0.5282 -0.8208 -0.0930 0.043 Uiso 1 1 calc R . .
C16 C 0.67395(16) -0.5822(2) -0.01497(19) 0.0428(11) Uani 1 1 d . . .
C61 C 0.60655(16) -0.3692(3) 0.27128(15) 0.0413(11) Uani 1 1 d . . .
H61 H 0.6068 -0.3821 0.3046 0.050 Uiso 1 1 calc R . .
C21 C 0.6515(2) -0.5252(3) -0.0500(3) 0.0688(17) Uani 1 1 d . . .
H21 H 0.6169 -0.5178 -0.0593 0.083 Uiso 1 1 calc R . .
C31 C 0.56179(17) -0.8755(2) 0.12720(16) 0.0412(10) Uani 1 1 d . . .
H31 H 0.5811 -0.9205 0.1286 0.049 Uiso 1 1 calc R . .
C59 C 0.56592(17) -0.3149(3) 0.18773(16) 0.0492(12) Uani 1 1 d . . .
H59 H 0.5374 -0.2910 0.1641 0.059 Uiso 1 1 calc R . .
C55 C 0.53523(17) -0.0830(2) 0.0578(2) 0.0535(14) Uani 1 1 d . . .
H55 H 0.5205 -0.0340 0.0463 0.064 Uiso 1 1 calc R . .
C26 C 0.7225(2) -0.6144(3) 0.1550(2) 0.0684(16) Uani 1 1 d . . .
H26 H 0.7358 -0.5720 0.1774 0.082 Uiso 1 1 calc R . .
C30 C 0.57509(17) -0.8055(3) 0.11244(18) 0.0471(11) Uani 1 1 d . . .
H30 H 0.6039 -0.8022 0.1035 0.057 Uiso 1 1 calc R . .
C24 C 0.71356(18) -0.7482(3) 0.14056(18) 0.0474(12) Uani 1 1 d . . .
H24 H 0.7200 -0.8002 0.1523 0.057 Uiso 1 1 calc R . .
C25 C 0.73055(18) -0.6898(3) 0.17399(18) 0.0533(13) Uani 1 1 d . . .
H25 H 0.7475 -0.6996 0.2095 0.064 Uiso 1 1 calc R . .
C45 C 0.4896(2) -0.5449(3) 0.19045(18) 0.0656(16) Uani 1 1 d . . .
H45 H 0.4778 -0.5117 0.1615 0.079 Uiso 1 1 calc R . .
C18 C 0.7510(2) -0.5399(4) -0.0250(2) 0.0677(17) Uani 1 1 d . . .
H18 H 0.7859 -0.5450 -0.0153 0.081 Uiso 1 1 calc R . .
C17 C 0.72507(18) -0.5875(3) -0.0019(2) 0.0601(14) Uani 1 1 d . . .
H17 H 0.7429 -0.6242 0.0233 0.072 Uiso 1 1 calc R . .
C19 C 0.7267(2) -0.4871(3) -0.0608(3) 0.0740(19) Uani 1 1 d . . .
H19 H 0.7439 -0.4569 -0.0777 0.089 Uiso 1 1 calc R . .
C60 C 0.56689(18) -0.3307(4) 0.23680(18) 0.0617(15) Uani 1 1 d . . .
H60 H 0.5401 -0.3150 0.2468 0.074 Uiso 1 1 calc R . .
C41 C 0.5115(3) -0.6667(3) 0.22605(18) 0.088(2) Uani 1 1 d . . .
H41 H 0.5167 -0.7205 0.2229 0.105 Uiso 1 1 calc R . .
C27 C 0.6956(2) -0.6007(3) 0.1043(2) 0.0661(15) Uani 1 1 d . . .
H27 H 0.6905 -0.5488 0.0923 0.079 Uiso 1 1 calc R . .
C20 C 0.6772(2) -0.4780(3) -0.0723(3) 0.081(2) Uani 1 1 d . . .
H20 H 0.6600 -0.4389 -0.0958 0.097 Uiso 1 1 calc R . .
C43 C 0.5189(3) -0.5582(3) 0.2813(2) 0.089(2) Uani 1 1 d . . .
H43 H 0.5254 -0.5368 0.3145 0.106 Uiso 1 1 calc R . .
C42 C 0.5244(3) -0.6349(3) 0.2749(2) 0.114(3) Uani 1 1 d . . .
H42 H 0.5372 -0.6674 0.3042 0.137 Uiso 1 1 calc R . .
N6 N 0.97804(11) -0.41143(17) 0.53489(11) 0.0212(6) Uani 1 1 d . . .
N5 N 0.97363(11) -0.44141(17) 0.43239(11) 0.0237(7) Uani 1 1 d . . .
N4 N 0.93278(13) -0.54722(18) 0.48442(11) 0.0262(7) Uani 1 1 d . . .
C5 C 0.95589(13) -0.4137(2) 0.39311(14) 0.0225(8) Uani 1 1 d . . .
C79 C 0.77668(16) -0.4664(2) 0.26649(15) 0.0350(10) Uani 1 1 d . . .
H79 H 0.7438 -0.4852 0.2515 0.042 Uiso 1 1 calc R . .
C70 C 0.96661(14) -0.4065(2) 0.30433(13) 0.0259(8) Uani 1 1 d . . .
C100 C 0.97541(14) -0.2275(2) 0.59192(14) 0.0276(9) Uani 1 1 d . . .
C102 C 1.00726(17) -0.0955(2) 0.59770(16) 0.0387(10) Uani 1 1 d . . .
H102 H 1.0022 -0.0429 0.5870 0.046 Uiso 1 1 calc R . .
C76 C 0.87509(14) -0.4126(2) 0.31114(13) 0.0258(8) Uani 1 1 d . . .
C101 C 0.96973(15) -0.1495(2) 0.57700(15) 0.0325(9) Uani 1 1 d . . .
H101 H 0.9394 -0.1330 0.5520 0.039 Uiso 1 1 calc R . .
C112 C 0.88870(14) -0.2590(2) 0.51622(14) 0.0266(8) Uani 1 1 d . . .
C77 C 0.84824(15) -0.4056(2) 0.25865(14) 0.0284(9) Uani 1 1 d . . .
H77 H 0.8637 -0.3820 0.2374 0.034 Uiso 1 1 calc R . .
C106 C 0.90893(14) -0.3272(2) 0.60761(13) 0.0263(8) Uani 1 1 d . . .
C116 C 0.81403(15) -0.1808(2) 0.48085(15) 0.0340(9) Uani 1 1 d . . .
H116 H 0.7885 -0.1514 0.4863 0.041 Uiso 1 1 calc R . .
C94 C 0.79911(15) -0.5332(2) 0.44485(15) 0.0327(9) Uani 1 1 d . . .
C78 C 0.79982(15) -0.4317(2) 0.23619(14) 0.0303(9) Uani 1 1 d . . .
H78 H 0.7828 -0.4258 0.2003 0.036 Uiso 1 1 calc R . .
C107 C 0.90414(14) -0.2812(2) 0.64690(14) 0.0297(9) Uani 1 1 d . . .
H107 H 0.9191 -0.2314 0.6527 0.036 Uiso 1 1 calc R . .
C99 C 0.80891(15) -0.4540(2) 0.45068(14) 0.0307(9) Uani 1 1 d . . .
H99 H 0.8408 -0.4374 0.4723 0.037 Uiso 1 1 calc R . .
C65 C 0.89098(16) -0.2379(2) 0.31277(14) 0.0323(9) Uani 1 1 d . . .
H65 H 0.8616 -0.2630 0.2917 0.039 Uiso 1 1 calc R . .
C64 C 0.93128(15) -0.2835(2) 0.34051(13) 0.0271(9) Uani 1 1 d . . .
C71 C 0.96623(14) -0.3656(2) 0.26064(14) 0.0292(9) Uani 1 1 d . . .
H71 H 0.9462 -0.3206 0.2506 0.035 Uiso 1 1 calc R . .
C113 C 0.88898(15) -0.2657(2) 0.46597(15) 0.0318(9) Uani 1 1 d . . .
H113 H 0.9145 -0.2946 0.4601 0.038 Uiso 1 1 calc R . .
C111 C 0.88733(14) -0.4005(2) 0.60187(14) 0.0307(9) Uani 1 1 d . . .
H111 H 0.8903 -0.4339 0.5760 0.037 Uiso 1 1 calc R . .
C74 C 1.02516(15) -0.4954(2) 0.28857(14) 0.0345(10) Uani 1 1 d . . .
H74 H 1.0455 -0.5400 0.2986 0.041 Uiso 1 1 calc R . .
C105 C 1.02060(14) -0.2475(2) 0.62987(14) 0.0293(9) Uani 1 1 d . . .
H105 H 1.0256 -0.2994 0.6420 0.035 Uiso 1 1 calc R . .
C95 C 0.75113(16) -0.5541(2) 0.41324(17) 0.0378(10) Uani 1 1 d . . .
H95 H 0.7430 -0.6075 0.4081 0.045 Uiso 1 1 calc R . .
C6 C 0.95946(14) -0.3628(2) 0.54836(13) 0.0275(9) Uani 1 1 d . . .
C115 C 0.81526(16) -0.1884(2) 0.43170(15) 0.0365(10) Uani 1 1 d . . .
H115 H 0.7907 -0.1646 0.4033 0.044 Uiso 1 1 calc R . .
C81 C 0.85012(15) -0.4469(2) 0.34034(14) 0.0320(9) Uani 1 1 d . . .
H81 H 0.8667 -0.4524 0.3763 0.038 Uiso 1 1 calc R . .
C110 C 0.86162(15) -0.4264(2) 0.63264(15) 0.0338(9) Uani 1 1 d . . .
H110 H 0.8476 -0.4769 0.6279 0.041 Uiso 1 1 calc R . .
C96 C 0.71537(16) -0.4998(2) 0.38940(16) 0.0348(9) Uani 1 1 d . . .
H96 H 0.6831 -0.5161 0.3687 0.042 Uiso 1 1 calc R . .
C117 C 0.84999(14) -0.2162(2) 0.52195(14) 0.0296(9) Uani 1 1 d . . .
H117 H 0.8482 -0.2110 0.5552 0.036 Uiso 1 1 calc R . .
C108 C 0.87843(15) -0.3057(2) 0.67752(15) 0.0360(10) Uani 1 1 d . . .
H108 H 0.8757 -0.2727 0.7037 0.043 Uiso 1 1 calc R . .
C4 C 0.89489(19) -0.5671(2) 0.47924(14) 0.0319(10) Uani 1 1 d . . .
C82 C 0.83273(15) -0.6768(2) 0.43786(17) 0.0374(10) Uani 1 1 d . . .
C98 C 0.77379(15) -0.3988(2) 0.42612(15) 0.0331(9) Uani 1 1 d . . .
H98 H 0.7821 -0.3453 0.4302 0.040 Uiso 1 1 calc R . .
C103 C 1.05176(16) -0.1181(2) 0.63362(16) 0.0361(10) Uani 1 1 d . . .
H103 H 1.0778 -0.0816 0.6469 0.043 Uiso 1 1 calc R . .
C75 C 0.99650(15) -0.4718(2) 0.31710(14) 0.0314(9) Uani 1 1 d . . .
H75 H 0.9975 -0.5013 0.3462 0.038 Uiso 1 1 calc R . .
C73 C 1.02392(15) -0.4538(2) 0.24578(15) 0.0357(10) Uani 1 1 d . . .
H73 H 1.0434 -0.4697 0.2262 0.043 Uiso 1 1 calc R . .
C72 C 0.99422(15) -0.3890(2) 0.23159(15) 0.0345(10) Uani 1 1 d . . .
H72 H 0.9929 -0.3604 0.2020 0.041 Uiso 1 1 calc R . .
C88 C 0.84149(17) -0.6164(2) 0.53151(18) 0.0420(11) Uani 1 1 d . . .
C114 C 0.85281(16) -0.2311(2) 0.42478(15) 0.0368(10) Uani 1 1 d . . .
H114 H 0.8539 -0.2369 0.3912 0.044 Uiso 1 1 calc R . .
C93 C 0.88442(19) -0.6178(2) 0.57580(17) 0.0448(11) Uani 1 1 d . . .
H93 H 0.9152 -0.6071 0.5719 0.054 Uiso 1 1 calc R . .
C69 C 0.97320(17) -0.2434(2) 0.37148(17) 0.0412(10) Uani 1 1 d . . .
H69 H 1.0016 -0.2718 0.3917 0.049 Uiso 1 1 calc R . .
C97 C 0.72665(16) -0.4214(2) 0.39567(15) 0.0358(10) Uani 1 1 d . . .
H97 H 0.7022 -0.3838 0.3792 0.043 Uiso 1 1 calc R . .
C109 C 0.85664(15) -0.3784(2) 0.67018(15) 0.0367(10) Uani 1 1 d . . .
H109 H 0.8384 -0.3950 0.6908 0.044 Uiso 1 1 calc R . .
C86 C 0.82086(19) -0.8153(3) 0.42206(19) 0.0542(13) Uani 1 1 d . . .
H86 H 0.8157 -0.8650 0.4340 0.065 Uiso 1 1 calc R . .
C104 C 1.05824(16) -0.1940(2) 0.65026(16) 0.0378(10) Uani 1 1 d . . .
H104 H 1.0885 -0.2096 0.6757 0.045 Uiso 1 1 calc R . .
C89 C 0.7974(2) -0.6327(3) 0.5398(2) 0.0585(14) Uani 1 1 d . . .
H89 H 0.7669 -0.6332 0.5117 0.070 Uiso 1 1 calc R . .
C80 C 0.80165(15) -0.4734(2) 0.31830(15) 0.0367(10) Uani 1 1 d . . .
H80 H 0.7857 -0.4965 0.3393 0.044 Uiso 1 1 calc R . .
C68 C 0.97431(19) -0.1623(3) 0.37344(18) 0.0498(12) Uani 1 1 d . . .
H68 H 1.0033 -0.1364 0.3947 0.060 Uiso 1 1 calc R . .
C83 C 0.8347(2) -0.6715(3) 0.3881(2) 0.0581(14) Uani 1 1 d . . .
H83 H 0.8396 -0.6220 0.3758 0.070 Uiso 1 1 calc R . .
C66 C 0.89178(18) -0.1575(2) 0.31453(15) 0.0402(11) Uani 1 1 d . . .
H66 H 0.8634 -0.1287 0.2949 0.048 Uiso 1 1 calc R . .
C67 C 0.93367(18) -0.1201(2) 0.34477(16) 0.0420(11) Uani 1 1 d . . .
H67 H 0.9346 -0.0650 0.3459 0.050 Uiso 1 1 calc R . .
C85 C 0.82477(19) -0.8079(3) 0.3750(2) 0.0545(13) Uani 1 1 d . . .
H85 H 0.8240 -0.8525 0.3547 0.065 Uiso 1 1 calc R . .
C90 C 0.7984(3) -0.6485(3) 0.5902(3) 0.0737(19) Uani 1 1 d . . .
H90 H 0.7683 -0.6588 0.5955 0.088 Uiso 1 1 calc R . .
C91 C 0.8419(3) -0.6493(3) 0.6313(2) 0.0664(16) Uani 1 1 d . . .
H91 H 0.8421 -0.6609 0.6647 0.080 Uiso 1 1 calc R . .
C84 C 0.8299(2) -0.7344(3) 0.3568(2) 0.0646(15) Uani 1 1 d . . .
H84 H 0.8300 -0.7280 0.3229 0.077 Uiso 1 1 calc R . .
C87 C 0.82434(18) -0.7504(3) 0.45292(18) 0.0496(12) Uani 1 1 d . . .
H87 H 0.8209 -0.7568 0.4854 0.060 Uiso 1 1 calc R . .
C92 C 0.8848(2) -0.6334(3) 0.62377(19) 0.0569(14) Uani 1 1 d . . .
H92 H 0.9151 -0.6330 0.6521 0.068 Uiso 1 1 calc R . .
N8 N 0.89227(13) -0.61057(19) 0.17517(12) 0.0373(8) Uani 1 1 d . . .
C214 C 0.8721(2) -0.6222(3) 0.25696(19) 0.0563(13) Uani 1 1 d . . .
C211 C 0.9770(2) -0.6693(3) 0.2299(2) 0.0628(15) Uani 1 1 d . . .
C217 C 0.8860(2) -0.4820(3) 0.12637(19) 0.0566(13) Uani 1 1 d . . .
C208 C 0.8403(2) -0.6649(3) 0.08614(19) 0.0668(16) Uani 1 1 d . . .
C213 C 0.9265(2) -0.6817(3) 0.1891(2) 0.0473(16) Uani 0.75 1 d P A 1
C212 C 0.9502(8) -0.611(2) 0.2081(9) 0.102(11) Uani 0.25 1 d P A 2
C209 C 0.8419(2) -0.6375(3) 0.1377(2) 0.0403(14) Uani 0.75 1 d P A 1
C210 C 0.8874(9) -0.6553(12) 0.1307(9) 0.065(6) Uani 0.25 1 d P A 2
C218 C 0.9155(2) -0.5534(3) 0.1474(2) 0.0470(15) Uani 0.75 1 d P A 1
C219 C 0.8818(9) -0.5258(10) 0.1700(6) 0.057(6) Uani 0.25 1 d P A 2
C215 C 0.8875(2) -0.5721(3) 0.2205(2) 0.0410(14) Uani 0.75 1 d P A 1
C216 C 0.8651(10) -0.6484(15) 0.2097(7) 0.078(8) Uani 0.25 1 d P A 2
N1S N 0.6482(3) -0.8362(6) -0.2542(3) 0.108(3) Uani 0.75 1 d P B 1
C2S C 0.6318(3) -0.8844(5) -0.2840(4) 0.085(3) Uani 0.75 1 d P B 1
C207 C 0.69425(19) -0.0602(3) 0.09837(19) 0.0519(13) Uani 1 1 d . . .
H20A H 0.6622 -0.0564 0.1037 0.062 Uiso 1 1 calc R . .
H20B H 0.7068 -0.1136 0.1076 0.062 Uiso 1 1 calc R . .
N9 N 0.65120(19) -0.6187(3) -0.20186(18) 0.0443(12) Uani 0.75 1 d P C 1
C200 C 0.62726(18) -0.0991(3) -0.0442(2) 0.0558(13) Uani 1 1 d . . .
H20C H 0.6101 -0.0495 -0.0545 0.084 Uiso 1 1 calc R . .
H20D H 0.6043 -0.1417 -0.0595 0.084 Uiso 1 1 calc R . .
H20E H 0.6553 -0.1017 -0.0562 0.084 Uiso 1 1 calc R . .
C206 C 0.7301(2) -0.0048(3) 0.13476(19) 0.0594(14) Uani 1 1 d . . .
H20F H 0.7619 -0.0070 0.1296 0.089 Uiso 1 1 calc R . .
H20G H 0.7348 -0.0193 0.1702 0.089 Uiso 1 1 calc R . .
H20H H 0.7168 0.0480 0.1282 0.089 Uiso 1 1 calc R . .
N4S N 0.9214(2) -0.8955(3) 0.52548(18) 0.0799(15) Uani 1 1 d . . .
C225 C 0.6900(3) -0.6451(4) -0.1500(2) 0.0541(17) Uani 0.75 1 d P C 1
C3S C 0.8358(2) -0.5311(3) -0.2453(2) 0.0691(15) Uiso 1 1 d . . .
C9S C 0.7524(2) -0.2574(3) 0.2875(2) 0.0603(14) Uani 1 1 d . . .
H9S1 H 0.7706 -0.2954 0.2748 0.090 Uiso 1 1 calc R . .
H9S2 H 0.7182 -0.2748 0.2792 0.090 Uiso 1 1 calc R . .
H9S3 H 0.7683 -0.2523 0.3248 0.090 Uiso 1 1 calc R . .
C1S C 0.6091(3) -0.9424(5) -0.3243(4) 0.093(3) Uani 0.75 1 d P B 1
H1S1 H 0.5773 -0.9229 -0.3477 0.139 Uiso 0.75 1 calc PR B 1
H1S2 H 0.6039 -0.9907 -0.3084 0.139 Uiso 0.75 1 calc PR B 1
H1S3 H 0.6311 -0.9522 -0.3436 0.139 Uiso 0.75 1 calc PR B 1
C8S C 0.9342(2) -0.8417(3) 0.50841(19) 0.0609(14) Uani 1 1 d . . .
C10S C 0.7528(3) -0.1847(4) 0.2640(2) 0.083(2) Uani 1 1 d . . .
N3S N 0.8213(3) -1.0068(3) 0.3672(3) 0.099(2) Uani 1 1 d . . .
C227 C 0.6687(4) -0.6403(6) -0.2455(3) 0.061(2) Uani 0.75 1 d P C 1
C6S C 0.8562(4) -1.0220(3) 0.4032(3) 0.088(3) Uani 1 1 d . . .
C223 C 0.6482(3) -0.5301(4) -0.1956(3) 0.0595(18) Uani 0.75 1 d P C 1
C4S C 0.8354(4) -0.6138(6) -0.2509(4) 0.041(3) Uiso 0.50 1 d P D 1
C224 C 0.7001(3) -0.7330(4) -0.1470(3) 0.0616(19) Uani 0.75 1 d P C 1
C5S C 0.8993(3) -1.0430(4) 0.4472(3) 0.094(2) Uani 1 1 d . . .
H5S1 H 0.9095 -1.0959 0.4427 0.141 Uiso 1 1 calc R . .
H5S2 H 0.8912 -1.0403 0.4784 0.141 Uiso 1 1 calc R . .
H5S3 H 0.9264 -1.0070 0.4500 0.141 Uiso 1 1 calc R . .
N5S N 0.7536(3) -0.1270(4) 0.2441(2) 0.126(3) Uani 1 1 d . . .
N2S N 0.8321(3) -0.6801(5) -0.2548(3) 0.0473(19) Uiso 0.50 1 d P D 1
C226 C 0.7168(3) -0.6005(4) -0.2431(3) 0.0614(18) Uani 0.75 1 d P C 1
C220 C 0.5818(2) -0.6546(4) -0.1684(3) 0.0570(18) Uani 0.75 1 d P C 1
C222 C 0.6167(3) -0.4892(5) -0.2452(3) 0.080(2) Uani 0.75 1 d P C 1
N7 N 0.68480(13) -0.04814(19) 0.04139(14) 0.0382(8) Uani 1 1 d . . .
C205 C 0.73241(15) -0.0603(2) 0.03001(15) 0.0329(9) Uani 1 1 d . . .
H20I H 0.7255 -0.0483 -0.0066 0.039 Uiso 1 1 calc R . .
H20J H 0.7574 -0.0227 0.0506 0.039 Uiso 1 1 calc R . .
C204 C 0.75444(16) -0.1403(2) 0.04083(17) 0.0407(10) Uani 1 1 d . . .
H20K H 0.7614 -0.1532 0.0770 0.061 Uiso 1 1 calc R . .
H20L H 0.7853 -0.1418 0.0336 0.061 Uiso 1 1 calc R . .
H20M H 0.7310 -0.1780 0.0190 0.061 Uiso 1 1 calc R . .
C203 C 0.66847(16) 0.0342(2) 0.02545(17) 0.0375(10) Uani 1 1 d . . .
H20N H 0.6955 0.0697 0.0450 0.045 Uiso 1 1 calc R . .
H20O H 0.6637 0.0401 -0.0114 0.045 Uiso 1 1 calc R . .
C201 C 0.64549(17) -0.1059(2) 0.0127(2) 0.0470(12) Uani 1 1 d . . .
H20P H 0.6589 -0.1588 0.0222 0.056 Uiso 1 1 calc R . .
H20Q H 0.6170 -0.1000 0.0243 0.056 Uiso 1 1 calc R . .
C221 C 0.5998(4) -0.6588(6) -0.2105(4) 0.060(3) Uani 0.75 1 d P C 1
C202 C 0.62155(18) 0.0593(3) 0.03339(19) 0.0484(12) Uani 1 1 d . . .
H20R H 0.5945 0.0241 0.0148 0.073 Uiso 1 1 calc R . .
H20S H 0.6131 0.1121 0.0204 0.073 Uiso 1 1 calc R . .
H20T H 0.6266 0.0579 0.0701 0.073 Uiso 1 1 calc R . .
C7S C 0.9503(2) -0.7754(3) 0.48710(18) 0.0511(12) Uani 1 1 d . . .
H7S1 H 0.9865 -0.7752 0.4985 0.077 Uiso 1 1 calc R . .
H7S2 H 0.9389 -0.7279 0.4987 0.077 Uiso 1 1 calc R . .
H7S3 H 0.9365 -0.7780 0.4495 0.077 Uiso 1 1 calc R . .
N10 N 0.6592(5) -0.7423(8) -0.2120(5) 0.036(3) Uani 0.25 1 d P E 2
C230 C 0.7373(7) -0.8236(10) -0.1980(8) 0.051(5) Uani 0.25 1 d P E 2
C231 C 0.7035(7) -0.7841(11) -0.1746(6) 0.046(5) Uani 0.25 1 d P E 2
C235 C 0.6276(8) -0.7140(12) -0.1828(8) 0.055(5) Uani 0.25 1 d P E 2
N6S N 0.6495(5) -0.4929(8) -0.2961(5) 0.035(3) Uani 0.25 1 d P F 2
C12S C 0.6447(6) -0.4465(10) -0.2703(6) 0.033(4) Uiso 0.25 1 d P F 2
C11S C 0.6374(7) -0.3875(11) -0.2366(6) 0.046(5) Uani 0.25 1 d P F 2
H11A H 0.6048 -0.3942 -0.2337 0.070 Uiso 0.25 1 calc PR F 2
H11B H 0.6394 -0.3361 -0.2507 0.070 Uiso 0.25 1 calc PR F 2
H11C H 0.6631 -0.3924 -0.2025 0.070 Uiso 0.25 1 calc PR F 2
C228 C 0.6155(8) -0.8685(13) -0.2427(10) 0.070(7) Uani 0.25 1 d P E 2
C229 C 0.6298(8) -0.7810(11) -0.2557(12) 0.074(8) Uani 0.25 1 d P E 2
C232 C 0.7055(6) -0.6085(10) -0.1918(6) 0.041(4) Uani 0.25 1 d P E 2
C233 C 0.6777(12) -0.6811(16) -0.2363(12) 0.066(8) Uani 0.25 1 d P E 2
N2SA N 0.8031(5) -0.6737(7) -0.2517(5) 0.093(3) Uiso 0.50 1 d P D 2
C4SA C 0.8167(5) -0.6093(7) -0.2481(5) 0.057(3) Uiso 0.50 1 d P D 2
C23B C 0.592(3) -0.648(5) -0.225(3) 0.08(3) Uiso 0.13 1 d P E 2
C23C C 0.6335(18) -0.635(3) -0.1604(19) 0.072(13) Uiso 0.13 1 d P E 2
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 N3 2.004(3) . ?
Cr1 N3 2.004(3) 3_645 ?
Cr1 N1 2.010(3) 3_645 ?
Cr1 N1 2.010(3) . ?
Cr1 N2 2.043(3) . ?
Cr1 N2 2.043(3) 3_645 ?
Cr2 N4 2.007(4) 3_746 ?
Cr2 N4 2.007(4) . ?
Cr2 N6 2.029(3) . ?
Cr2 N6 2.029(3) 3_746 ?
Cr2 N5 2.033(3) . ?
Cr2 N5 2.033(3) 3_746 ?
N3 C3 1.150(5) . ?
N2 C2 1.100(5) . ?
C51 C46 1.386(5) . ?
C51 C50 1.403(6) . ?
N1 C1 1.127(5) . ?
C1 B1 1.619(6) . ?
C52 C57 1.398(6) . ?
C52 C53 1.399(6) . ?
C52 B3 1.639(6) . ?
C46 C47 1.405(5) . ?
C46 B3 1.624(6) . ?
B3 C3 1.610(6) . ?
B3 C58 1.639(6) . ?
C48 C49 1.383(6) . ?
C48 C47 1.391(6) . ?
C33 C32 1.383(6) . ?
C33 C28 1.403(5) . ?
C35 C36 1.379(6) . ?
C35 C34 1.394(6) . ?
C58 C59 1.383(6) . ?
C58 C63 1.390(6) . ?
C15 C14 1.386(6) . ?
C15 C10 1.408(6) . ?
C34 C39 1.398(6) . ?
C34 B2 1.625(6) . ?
B6 C100 1.623(6) . ?
B6 C6 1.627(6) . ?
B6 C112 1.630(6) . ?
B6 C106 1.636(5) . ?
C13 C14 1.385(6) . ?
C13 C12 1.388(6) . ?
C28 C29 1.396(6) . ?
C28 B2 1.635(6) . ?
C2 B2 1.637(6) . ?
C49 C50 1.378(6) . ?
C32 C31 1.381(6) . ?
B5 C82 1.626(6) . ?
B5 C94 1.629(6) . ?
B5 C88 1.632(7) . ?
B5 C4 1.643(7) . ?
C29 C30 1.390(6) . ?
C11 C12 1.386(5) . ?
C11 C10 1.408(6) . ?
B1 C22 1.627(7) . ?
B1 C10 1.630(6) . ?
B1 C16 1.630(7) . ?
C54 C55 1.385(7) . ?
C54 C53 1.392(6) . ?
C22 C23 1.370(6) . ?
C22 C27 1.395(6) . ?
C39 C38 1.387(6) . ?
B2 C40 1.629(6) . ?
C38 C37 1.362(7) . ?
C40 C41 1.370(6) . ?
C40 C45 1.379(6) . ?
C63 C62 1.373(6) . ?
C36 C37 1.397(7) . ?
C44 C43 1.362(8) . ?
C44 C45 1.376(7) . ?
C57 C56 1.391(6) . ?
C62 C61 1.367(6) . ?
C23 C24 1.381(6) . ?
C56 C55 1.370(7) . ?
B4 C5 1.626(5) . ?
B4 C76 1.631(6) . ?
B4 C64 1.635(5) . ?
B4 C70 1.639(6) . ?
C16 C21 1.376(7) . ?
C16 C17 1.393(6) . ?
C61 C60 1.378(7) . ?
C21 C20 1.387(7) . ?
C31 C30 1.373(6) . ?
C59 C60 1.384(6) . ?
C26 C27 1.371(7) . ?
C26 C25 1.393(8) . ?
C24 C25 1.342(6) . ?
C18 C19 1.350(9) . ?
C18 C17 1.411(8) . ?
C19 C20 1.360(8) . ?
C41 C42 1.391(7) . ?
C43 C42 1.351(8) . ?
N6 C6 1.128(5) . ?
N5 C5 1.137(4) . ?
N4 C4 1.107(5) . ?
C79 C80 1.372(6) . ?
C79 C78 1.383(6) . ?
C70 C75 1.387(5) . ?
C70 C71 1.403(5) . ?
C100 C101 1.402(5) . ?
C100 C105 1.402(5) . ?
C102 C103 1.378(6) . ?
C102 C101 1.391(6) . ?
C76 C81 1.395(5) . ?
C76 C77 1.398(5) . ?
C112 C117 1.396(5) . ?
C112 C113 1.406(5) . ?
C77 C78 1.391(6) . ?
C106 C111 1.394(5) . ?
C106 C107 1.397(5) . ?
C116 C117 1.387(6) . ?
C116 C115 1.387(6) . ?
C94 C99 1.394(6) . ?
C94 C95 1.402(6) . ?
C107 C108 1.379(5) . ?
C99 C98 1.384(5) . ?
C65 C66 1.388(6) . ?
C65 C64 1.391(5) . ?
C64 C69 1.397(6) . ?
C71 C72 1.389(5) . ?
C113 C114 1.385(6) . ?
C111 C110 1.391(5) . ?
C74 C73 1.380(6) . ?
C74 C75 1.394(5) . ?
C105 C104 1.386(6) . ?
C95 C96 1.379(6) . ?
C115 C114 1.380(6) . ?
C81 C80 1.393(6) . ?
C110 C109 1.381(6) . ?
C96 C97 1.388(6) . ?
C108 C109 1.385(6) . ?
C82 C87 1.385(6) . ?
C82 C83 1.408(7) . ?
C98 C97 1.383(6) . ?
C103 C104 1.381(6) . ?
C73 C72 1.380(6) . ?
C88 C89 1.400(6) . ?
C88 C93 1.408(7) . ?
C93 C92 1.359(6) . ?
C69 C68 1.400(6) . ?
C86 C85 1.360(7) . ?
C86 C87 1.394(7) . ?
C89 C90 1.421(8) . ?
C68 C67 1.374(7) . ?
C83 C84 1.369(7) . ?
C66 C67 1.369(6) . ?
C85 C84 1.394(7) . ?
C90 C91 1.370(9) . ?
C91 C92 1.354(8) . ?
N8 C210 1.42(2) . ?
N8 C215 1.474(6) . ?
N8 C219 1.490(16) . ?
N8 C209 1.532(6) . ?
N8 C213 1.538(7) . ?
N8 C218 1.545(7) . ?
N8 C216 1.58(2) . ?
N8 C212 1.60(2) . ?
C214 C216 1.34(2) . ?
C214 C215 1.516(8) . ?
C211 C212 1.28(4) . ?
C211 C213 1.515(8) . ?
C217 C219 1.472(18) . ?
C217 C218 1.495(8) . ?
C208 C210 1.49(3) . ?
C208 C209 1.498(8) . ?
N1S C2S 1.151(11) . ?
C2S C1S 1.474(12) . ?
C207 C206 1.507(7) . ?
C207 N7 1.526(6) . ?
N9 C227 1.518(9) . ?
N9 C223 1.545(8) . ?
N9 C225 1.552(8) . ?
N9 C221 1.577(11) . ?
C200 C201 1.488(7) . ?
N4S C8S 1.161(7) . ?
C225 C224 1.542(9) . ?
C3S C4S 1.435(12) . ?
C3S C4SA 1.449(14) . ?
C9S C10S 1.416(9) . ?
C8S C7S 1.440(7) . ?
C10S N5S 1.143(8) . ?
N3S C6S 1.174(11) . ?
C227 C226 1.528(12) . ?
C6S C5S 1.451(12) . ?
C223 C222 1.531(10) . ?
C4S N2S 1.149(12) . ?
C220 C221 1.441(13) . ?
N7 C201 1.511(6) . ?
N7 C203 1.513(5) . ?
N7 C205 1.530(5) . ?
C205 C204 1.505(6) . ?
C203 C202 1.511(6) . ?
N10 C229 1.39(3) . ?
N10 C233 1.45(3) . ?
N10 C235 1.50(2) . ?
N10 C231 1.52(2) . ?
C230 C231 1.51(2) . ?
C235 C23C 1.49(5) . ?
C235 C23B 1.70(8) . ?
N6S C12S 1.12(2) . ?
C12S C11S 1.45(2) . ?
C228 C229 1.64(3) . ?
C232 C233 1.75(4) . ?
N2SA C4SA 1.171(15) . ?
C23B C23C 1.80(9) . ?
