# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Kim Dunbar'
_publ_contact_author_address     
;
Department of Chemistry
Texas A&M University
P.O. Box 30012
College Station
TX
77842-3012
UNITED STATES OF AMERICA
;

_publ_contact_author_email       DUNBAR@MAIL.CHEM.TAMU.EDU

_publ_section_title              
;
Unexpected Conversion of a Hexacyanometallate to a
Homoleptic Nitrile Complex with Triphenylborane Substituents
;
loop_
_publ_author_name
'Kim Dunbar'
'Jose-Ramon Galan-Mascaros'
'Robert A. Heintz'
'Eric Schelter'

data_p21cbe~1
_database_code_depnum_ccdc_archive 'CCDC 251359'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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'

_cell_length_a                   28.879(6)
_cell_length_b                   17.256(4)
_cell_length_c                   27.838(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.62(3)
_cell_angle_gamma                90.00
_cell_volume                     12984(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    25(2)
_cell_measurement_reflns_used    993
_cell_measurement_theta_min      2.260
_cell_measurement_theta_max      23.186

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.49
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4648
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      25(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55336
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.75
_diffrn_reflns_theta_max         23.30
_reflns_number_total             18561
_reflns_number_gt                13914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+21.7402P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18561
_refine_ls_number_parameters     1665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2132
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002

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_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0246(5) 0.0167(4) 0.0210(4) 0.0018(3) 0.0073(4) -0.0003(3)
Cr2 0.0305(5) 0.0185(4) 0.0170(4) 0.0006(3) 0.0117(4) 0.0039(3)
N3 0.0287(18) 0.0210(16) 0.0249(16) 0.0031(14) 0.0101(14) 0.0010(14)
N2 0.0237(17) 0.0180(15) 0.0173(15) 0.0017(13) 0.0060(13) 0.0002(12)
C51 0.034(2) 0.033(2) 0.028(2) -0.0003(17) 0.0131(18) -0.0050(18)
N1 0.0282(19) 0.0214(16) 0.0232(17) 0.0015(13) 0.0069(14) -0.0042(15)
C1 0.035(2) 0.022(2) 0.027(2) 0.0024(16) 0.0123(18) -0.0030(19)
C52 0.022(2) 0.024(2) 0.047(3) 0.0002(18) 0.0125(19) -0.0042(16)
C46 0.033(2) 0.0212(19) 0.0227(19) 0.0046(15) 0.0115(17) -0.0019(16)
B3 0.029(2) 0.020(2) 0.030(2) -0.0030(18) 0.0098(19) -0.0012(18)
C3 0.028(2) 0.0181(18) 0.0251(19) 0.0073(16) 0.0137(17) 0.0036(17)
C48 0.034(2) 0.030(2) 0.041(2) 0.0093(18) 0.0106(19) -0.0077(18)
C33 0.040(2) 0.028(2) 0.030(2) 0.0004(17) 0.0119(19) -0.0016(18)
C35 0.037(2) 0.027(2) 0.036(2) 0.0024(17) 0.0180(19) -0.0039(18)
C58 0.027(2) 0.0236(19) 0.032(2) -0.0072(16) 0.0114(18) -0.0027(16)
C15 0.032(2) 0.025(2) 0.051(3) -0.0005(18) 0.014(2) 0.0027(18)
C34 0.044(2) 0.022(2) 0.034(2) 0.0029(16) 0.020(2) 0.0003(17)
B6 0.036(3) 0.027(2) 0.025(2) -0.0042(18) 0.018(2) 0.0021(19)
C13 0.044(3) 0.026(2) 0.031(2) 0.0001(17) 0.0095(19) -0.0004(19)
C28 0.038(2) 0.030(2) 0.0206(19) -0.0005(16) 0.0081(17) -0.0033(18)
C2 0.027(2) 0.028(2) 0.033(2) -0.0062(19) 0.0037(18) 0.0018(17)
C49 0.030(2) 0.041(2) 0.040(2) 0.0148(19) 0.0174(19) 0.0037(19)
C32 0.052(3) 0.026(2) 0.034(2) 0.0031(17) 0.013(2) -0.002(2)
B5 0.036(3) 0.031(3) 0.046(3) 0.004(2) 0.023(2) -0.001(2)
C29 0.042(3) 0.029(2) 0.053(3) 0.0084(19) 0.021(2) -0.0009(19)
C11 0.032(2) 0.028(2) 0.030(2) 0.0043(17) 0.0098(18) 0.0020(17)
B1 0.029(3) 0.027(2) 0.048(3) -0.001(2) 0.012(2) 0.006(2)
C54 0.028(2) 0.036(3) 0.059(3) 0.020(2) 0.015(2) 0.0019(19)
C22 0.024(2) 0.034(2) 0.050(3) -0.008(2) 0.0059(19) 0.0043(18)
C12 0.034(2) 0.030(2) 0.034(2) 0.0013(17) 0.0139(19) 0.0040(18)
C50 0.040(3) 0.037(2) 0.039(2) 0.0010(19) 0.021(2) 0.001(2)
C39 0.051(3) 0.038(2) 0.040(2) 0.0052(19) 0.024(2) -0.004(2)
C53 0.029(2) 0.026(2) 0.048(3) 0.0064(18) 0.019(2) -0.0010(17)
C10 0.034(2) 0.025(2) 0.032(2) 0.0047(16) 0.0122(18) 0.0019(17)
B2 0.040(3) 0.027(2) 0.030(2) 0.0031(19) 0.014(2) -0.003(2)
C38 0.053(3) 0.038(3) 0.063(3) 0.011(2) 0.039(3) 0.004(2)
C40 0.050(3) 0.030(2) 0.032(2) 0.0007(18) 0.010(2) 0.0018(19)
C63 0.035(2) 0.057(3) 0.036(2) 0.011(2) 0.020(2) 0.010(2)
C36 0.044(3) 0.037(2) 0.048(3) 0.006(2) 0.010(2) -0.007(2)
C47 0.038(2) 0.0216(19) 0.033(2) 0.0046(16) 0.0152(18) -0.0005(17)
C44 0.143(6) 0.052(3) 0.049(3) -0.016(3) 0.008(4) 0.045(4)
C57 0.031(2) 0.029(2) 0.061(3) -0.007(2) 0.010(2) -0.0012(18)
C62 0.043(3) 0.064(3) 0.034(2) 0.013(2) 0.018(2) 0.010(2)
C23 0.056(3) 0.032(2) 0.036(2) -0.0034(19) 0.011(2) 0.002(2)
C37 0.039(3) 0.031(2) 0.079(4) 0.012(2) 0.024(3) 0.000(2)
C56 0.035(3) 0.024(2) 0.096(4) -0.010(2) 0.016(3) -0.002(2)
B4 0.036(3) 0.023(2) 0.023(2) 0.0021(17) 0.014(2) 0.0028(19)
C14 0.033(2) 0.031(2) 0.038(2) -0.0002(18) 0.0076(19) -0.0012(18)
C16 0.032(2) 0.032(2) 0.072(3) -0.012(2) 0.027(2) -0.0046(19)
C61 0.042(3) 0.062(3) 0.021(2) -0.006(2) 0.013(2) -0.001(2)
C21 0.060(3) 0.043(3) 0.125(5) 0.030(3) 0.059(4) 0.013(3)
C31 0.049(3) 0.033(2) 0.043(3) 0.0045(19) 0.018(2) 0.009(2)
C59 0.038(3) 0.081(4) 0.027(2) -0.003(2) 0.009(2) 0.017(2)
C55 0.034(3) 0.022(2) 0.108(4) 0.013(3) 0.029(3) 0.0030(19)
C26 0.076(4) 0.063(4) 0.054(3) -0.022(3) 0.007(3) -0.007(3)
C30 0.045(3) 0.045(3) 0.059(3) 0.009(2) 0.028(2) 0.006(2)
C24 0.056(3) 0.037(2) 0.050(3) -0.003(2) 0.020(2) 0.006(2)
C25 0.050(3) 0.062(3) 0.040(3) -0.013(2) 0.006(2) 0.006(2)
C45 0.109(5) 0.038(3) 0.036(3) -0.003(2) 0.009(3) 0.027(3)
C18 0.049(3) 0.087(4) 0.081(4) -0.045(4) 0.041(3) -0.031(3)
C17 0.043(3) 0.076(4) 0.067(3) -0.028(3) 0.026(3) -0.015(3)
C19 0.085(5) 0.037(3) 0.136(6) -0.020(3) 0.084(5) -0.021(3)
C60 0.041(3) 0.112(5) 0.039(3) -0.008(3) 0.022(2) 0.016(3)
C41 0.183(7) 0.031(3) 0.031(3) -0.002(2) 0.016(3) 0.006(3)
C27 0.084(4) 0.041(3) 0.060(3) -0.007(2) 0.007(3) 0.003(3)
C20 0.095(5) 0.043(3) 0.143(6) 0.025(3) 0.088(5) 0.010(3)
C43 0.132(6) 0.066(4) 0.035(3) -0.019(3) -0.011(3) 0.052(4)
C42 0.222(9) 0.055(4) 0.030(3) 0.001(3) 0.000(4) 0.040(5)
N6 0.0273(17) 0.0156(15) 0.0227(16) 0.0034(12) 0.0115(14) 0.0019(13)
N5 0.0312(18) 0.0222(16) 0.0201(17) -0.0012(13) 0.0120(14) 0.0015(13)
N4 0.035(2) 0.0262(17) 0.0206(16) 0.0049(13) 0.0144(15) 0.0108(16)
C5 0.029(2) 0.0206(18) 0.023(2) -0.0039(16) 0.0160(17) -0.0014(16)
C79 0.034(2) 0.034(2) 0.038(2) -0.0038(18) 0.014(2) 0.0002(18)
C70 0.032(2) 0.027(2) 0.0195(19) -0.0031(15) 0.0092(16) -0.0025(17)
C100 0.037(2) 0.029(2) 0.023(2) -0.0036(16) 0.0194(18) 0.0018(17)
C102 0.055(3) 0.027(2) 0.044(3) -0.0059(19) 0.029(2) -0.007(2)
C76 0.038(2) 0.0217(19) 0.022(2) -0.0001(15) 0.0158(17) 0.0039(16)
C101 0.039(2) 0.027(2) 0.038(2) -0.0034(17) 0.0205(19) 0.0001(18)
C112 0.037(2) 0.0203(19) 0.028(2) -0.0013(15) 0.0177(18) -0.0022(16)
C77 0.041(2) 0.024(2) 0.025(2) 0.0028(16) 0.0167(18) 0.0051(17)
C106 0.032(2) 0.026(2) 0.0225(19) 0.0016(15) 0.0127(17) 0.0014(16)
C116 0.035(2) 0.029(2) 0.040(2) -0.0038(18) 0.015(2) 0.0054(18)
C94 0.036(2) 0.032(2) 0.038(2) 0.0006(18) 0.023(2) -0.0019(18)
C78 0.036(2) 0.029(2) 0.022(2) -0.0016(16) 0.0064(18) 0.0040(18)
C107 0.037(2) 0.028(2) 0.030(2) -0.0037(16) 0.0188(18) -0.0037(17)
C99 0.035(2) 0.034(2) 0.027(2) -0.0008(17) 0.0160(18) 0.0019(18)
C65 0.048(3) 0.027(2) 0.024(2) 0.0000(16) 0.0163(19) 0.0042(19)
C64 0.042(2) 0.028(2) 0.0178(18) 0.0028(15) 0.0182(18) 0.0003(18)
C71 0.034(2) 0.030(2) 0.027(2) 0.0032(16) 0.0145(18) 0.0025(17)
C113 0.035(2) 0.026(2) 0.038(2) 0.0037(17) 0.0176(19) 0.0047(17)
C111 0.038(2) 0.030(2) 0.026(2) -0.0013(16) 0.0132(18) 0.0014(18)
C74 0.040(2) 0.039(2) 0.026(2) -0.0031(18) 0.0137(19) 0.0081(19)
C105 0.039(2) 0.029(2) 0.026(2) -0.0018(16) 0.0182(18) 0.0017(18)
C95 0.043(3) 0.027(2) 0.052(3) 0.0013(19) 0.029(2) 0.0004(19)
C6 0.035(2) 0.026(2) 0.0197(19) 0.0049(16) 0.0071(17) -0.0027(18)
C115 0.040(3) 0.033(2) 0.031(2) 0.0020(18) 0.0063(19) 0.0071(19)
C81 0.040(2) 0.036(2) 0.021(2) 0.0040(16) 0.0112(18) -0.0005(19)
C110 0.041(2) 0.031(2) 0.031(2) 0.0037(17) 0.0146(19) -0.0063(18)
C96 0.035(2) 0.035(2) 0.038(2) -0.0023(18) 0.0180(19) -0.0026(19)
C117 0.035(2) 0.029(2) 0.028(2) -0.0013(16) 0.0155(18) 0.0016(18)
C108 0.039(2) 0.044(2) 0.029(2) -0.0066(18) 0.0169(19) -0.003(2)
C4 0.057(3) 0.018(2) 0.026(2) 0.0053(16) 0.022(2) 0.007(2)
C82 0.037(2) 0.033(2) 0.051(3) 0.0052(19) 0.026(2) 0.0026(19)
C98 0.041(3) 0.027(2) 0.035(2) 0.0007(17) 0.018(2) 0.0025(18)
C103 0.039(3) 0.037(2) 0.040(2) -0.0100(19) 0.023(2) -0.0115(19)
C75 0.044(2) 0.031(2) 0.0193(19) -0.0021(16) 0.0117(18) 0.0023(18)
C73 0.037(2) 0.046(3) 0.029(2) -0.0068(19) 0.0192(19) 0.001(2)
C72 0.044(3) 0.039(2) 0.028(2) 0.0013(18) 0.0215(19) -0.001(2)
C88 0.054(3) 0.023(2) 0.061(3) 0.008(2) 0.037(3) 0.007(2)
C114 0.048(3) 0.036(2) 0.028(2) 0.0015(18) 0.017(2) 0.006(2)
C93 0.066(3) 0.028(2) 0.049(3) 0.000(2) 0.031(3) -0.008(2)
C69 0.047(3) 0.032(2) 0.044(3) 0.0019(19) 0.016(2) -0.005(2)
C97 0.040(3) 0.039(2) 0.032(2) 0.0039(18) 0.016(2) 0.0085(19)
C109 0.042(3) 0.045(3) 0.029(2) 0.0032(19) 0.0197(19) -0.008(2)
C86 0.072(4) 0.033(3) 0.052(3) 0.004(2) 0.016(3) -0.013(2)
C104 0.042(3) 0.041(3) 0.037(2) -0.0051(19) 0.021(2) -0.004(2)
C89 0.060(3) 0.047(3) 0.090(4) 0.030(3) 0.054(3) 0.020(2)
C80 0.038(3) 0.042(2) 0.034(2) 0.0017(18) 0.018(2) -0.0049(19)
C68 0.062(3) 0.037(3) 0.050(3) -0.006(2) 0.020(3) -0.018(2)
C83 0.086(4) 0.030(2) 0.085(4) -0.001(2) 0.063(3) -0.001(2)
C66 0.064(3) 0.033(2) 0.027(2) 0.0026(18) 0.020(2) 0.009(2)
C67 0.071(3) 0.025(2) 0.038(2) 0.0030(19) 0.029(2) 0.000(2)
C85 0.063(3) 0.039(3) 0.071(4) -0.005(2) 0.035(3) 0.000(2)
C90 0.093(5) 0.050(3) 0.121(6) 0.027(3) 0.091(5) 0.019(3)
C91 0.114(5) 0.038(3) 0.062(4) 0.007(2) 0.050(4) 0.015(3)
C84 0.096(4) 0.043(3) 0.081(4) -0.004(3) 0.064(4) -0.005(3)
C87 0.061(3) 0.039(3) 0.046(3) 0.002(2) 0.016(2) -0.013(2)
C92 0.097(4) 0.033(3) 0.052(3) -0.003(2) 0.040(3) -0.015(3)
N8 0.042(2) 0.0333(19) 0.0315(19) -0.0024(15) 0.0071(16) -0.0041(16)
C214 0.067(3) 0.054(3) 0.053(3) 0.012(2) 0.027(3) 0.001(3)
C211 0.051(3) 0.064(3) 0.064(3) -0.005(3) 0.009(3) 0.017(3)
C217 0.074(4) 0.044(3) 0.052(3) 0.006(2) 0.022(3) -0.004(2)
C208 0.077(4) 0.068(4) 0.041(3) 0.006(3) 0.003(3) -0.009(3)
C213 0.041(4) 0.036(3) 0.054(4) -0.012(3) 0.005(3) 0.008(3)
C212 0.032(13) 0.20(4) 0.050(14) -0.045(18) -0.016(11) -0.008(17)
C209 0.041(3) 0.048(3) 0.026(3) -0.005(2) 0.005(3) -0.010(3)
C210 0.092(18) 0.050(12) 0.072(15) -0.014(11) 0.051(14) -0.008(12)
C218 0.057(4) 0.042(3) 0.046(4) 0.004(3) 0.023(3) -0.003(3)
C219 0.124(19) 0.029(9) 0.023(9) 0.005(7) 0.031(11) 0.042(11)
C215 0.060(4) 0.040(3) 0.029(3) -0.011(2) 0.022(3) 0.003(3)
C216 0.11(2) 0.090(17) 0.025(11) 0.017(11) 0.012(11) -0.036(15)
N1S 0.114(7) 0.116(8) 0.105(6) -0.055(6) 0.053(6) -0.045(7)
C2S 0.081(6) 0.066(6) 0.108(7) -0.015(5) 0.033(6) -0.007(5)
C207 0.067(3) 0.043(3) 0.068(3) 0.024(2) 0.052(3) 0.019(2)
N9 0.052(3) 0.040(3) 0.040(3) 0.005(2) 0.017(2) 0.002(2)
C200 0.040(3) 0.036(3) 0.084(4) -0.005(2) 0.013(3) -0.006(2)
C206 0.078(4) 0.068(3) 0.042(3) 0.007(3) 0.034(3) 0.018(3)
N4S 0.101(4) 0.080(4) 0.053(3) 0.009(3) 0.019(3) -0.015(3)
C225 0.058(4) 0.051(4) 0.046(4) 0.002(3) 0.009(3) 0.005(3)
C9S 0.059(3) 0.072(4) 0.056(3) -0.020(3) 0.029(3) -0.009(3)
C1S 0.081(6) 0.070(5) 0.103(7) -0.027(5) 0.000(5) 0.020(5)
C8S 0.085(4) 0.059(3) 0.040(3) 0.006(3) 0.024(3) -0.003(3)
C10S 0.116(6) 0.069(4) 0.063(4) -0.028(3) 0.028(4) -0.043(4)
N3S 0.178(7) 0.048(3) 0.100(5) 0.015(3) 0.085(5) 0.021(4)
C227 0.083(7) 0.059(6) 0.056(5) -0.015(5) 0.044(5) -0.019(5)
C6S 0.174(9) 0.037(3) 0.093(6) 0.003(4) 0.098(6) -0.002(4)
C223 0.069(5) 0.051(4) 0.058(4) 0.010(3) 0.021(4) 0.008(3)
C224 0.078(5) 0.046(4) 0.066(5) 0.012(4) 0.032(4) 0.006(4)
C5S 0.163(8) 0.064(4) 0.082(5) -0.006(4) 0.076(5) -0.026(4)
N5S 0.183(7) 0.087(5) 0.083(4) -0.017(4) 0.016(4) -0.061(5)
C226 0.064(5) 0.075(5) 0.052(4) 0.010(4) 0.028(4) -0.002(4)
C220 0.043(4) 0.064(4) 0.062(4) 0.025(3) 0.015(3) 0.004(3)
C222 0.076(6) 0.064(5) 0.094(6) 0.032(4) 0.020(5) 0.012(4)
N7 0.044(2) 0.0332(19) 0.050(2) 0.0073(16) 0.0314(18) -0.0002(16)
C205 0.034(2) 0.037(2) 0.033(2) 0.0016(18) 0.0189(19) -0.0035(18)
C204 0.038(2) 0.040(2) 0.050(3) 0.004(2) 0.024(2) 0.000(2)
C203 0.049(3) 0.029(2) 0.045(2) 0.0058(18) 0.028(2) 0.0014(19)
C201 0.040(3) 0.031(2) 0.079(4) 0.004(2) 0.033(3) -0.002(2)
C221 0.068(6) 0.060(5) 0.028(4) 0.024(4) -0.012(4) -0.008(4)
C202 0.058(3) 0.032(2) 0.068(3) 0.010(2) 0.037(3) 0.009(2)
C7S 0.071(3) 0.049(3) 0.046(3) 0.006(2) 0.036(3) 0.007(2)
N10 0.027(7) 0.058(9) 0.018(7) 0.012(6) 0.002(6) 0.008(7)
C230 0.052(12) 0.038(10) 0.065(13) 0.011(9) 0.024(10) 0.013(9)
C231 0.068(13) 0.062(12) 0.018(8) 0.010(8) 0.029(8) 0.038(10)
C235 0.069(14) 0.054(12) 0.062(13) 0.021(10) 0.048(11) 0.025(11)
N6S 0.027(7) 0.040(8) 0.032(7) 0.002(6) 0.003(6) 0.003(6)
C11S 0.060(12) 0.063(12) 0.023(9) -0.005(8) 0.023(8) 0.017(10)
C228 0.058(14) 0.050(13) 0.11(2) 0.015(13) 0.042(14) -0.023(11)
C229 0.050(13) 0.010(9) 0.16(3) -0.006(12) 0.027(15) 0.014(9)
C232 0.019(8) 0.045(10) 0.041(10) 0.015(8) -0.010(7) -0.008(7)
C233 0.073(17) 0.045(16) 0.082(18) 0.025(15) 0.031(13) 0.010(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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
N3 Cr1 N3 180.0(2) . 3_645 ?
N3 Cr1 N1 90.73(12) . 3_645 ?
N3 Cr1 N1 89.27(12) 3_645 3_645 ?
N3 Cr1 N1 89.27(12) . . ?
N3 Cr1 N1 90.73(12) 3_645 . ?
N1 Cr1 N1 180.00(17) 3_645 . ?
N3 Cr1 N2 91.33(11) . . ?
N3 Cr1 N2 88.67(11) 3_645 . ?
N1 Cr1 N2 89.85(11) 3_645 . ?
N1 Cr1 N2 90.15(11) . . ?
N3 Cr1 N2 88.67(11) . 3_645 ?
N3 Cr1 N2 91.33(11) 3_645 3_645 ?
N1 Cr1 N2 90.15(11) 3_645 3_645 ?
N1 Cr1 N2 89.85(11) . 3_645 ?
N2 Cr1 N2 180.00(16) . 3_645 ?
N4 Cr2 N4 180.000(1) 3_746 . ?
N4 Cr2 N6 91.86(12) 3_746 . ?
N4 Cr2 N6 88.14(12) . . ?
N4 Cr2 N6 88.14(12) 3_746 3_746 ?
N4 Cr2 N6 91.86(12) . 3_746 ?
N6 Cr2 N6 180.000(1) . 3_746 ?
N4 Cr2 N5 90.95(12) 3_746 . ?
N4 Cr2 N5 89.05(12) . . ?
N6 Cr2 N5 89.44(11) . . ?
N6 Cr2 N5 90.56(11) 3_746 . ?
N4 Cr2 N5 89.05(12) 3_746 3_746 ?
N4 Cr2 N5 90.95(12) . 3_746 ?
N6 Cr2 N5 90.56(11) . 3_746 ?
N6 Cr2 N5 89.44(11) 3_746 3_746 ?
N5 Cr2 N5 180.000(1) . 3_746 ?
C3 N3 Cr1 173.5(3) . . ?
C2 N2 Cr1 175.4(3) . . ?
C46 C51 C50 123.0(4) . . ?
C1 N1 Cr1 174.8(3) . . ?
N1 C1 B1 178.9(4) . . ?
C57 C52 C53 115.9(4) . . ?
C57 C52 B3 121.0(4) . . ?
C53 C52 B3 123.1(3) . . ?
C51 C46 C47 115.8(4) . . ?
C51 C46 B3 125.2(3) . . ?
C47 C46 B3 119.0(3) . . ?
C3 B3 C46 108.4(3) . . ?
C3 B3 C58 105.4(3) . . ?
C46 B3 C58 111.5(3) . . ?
C3 B3 C52 106.2(3) . . ?
C46 B3 C52 112.2(3) . . ?
C58 B3 C52 112.7(3) . . ?
N3 C3 B3 179.8(5) . . ?
C49 C48 C47 120.1(4) . . ?
C32 C33 C28 122.2(4) . . ?
C36 C35 C34 122.0(4) . . ?
C59 C58 C63 115.0(4) . . ?
C59 C58 B3 122.2(3) . . ?
C63 C58 B3 122.8(3) . . ?
C14 C15 C10 122.4(4) . . ?
C35 C34 C39 116.7(4) . . ?
C35 C34 B2 122.5(3) . . ?
C39 C34 B2 120.6(4) . . ?
C100 B6 C6 106.1(3) . . ?
C100 B6 C112 112.2(3) . . ?
C6 B6 C112 107.5(3) . . ?
C100 B6 C106 113.4(3) . . ?
C6 B6 C106 107.5(3) . . ?
C112 B6 C106 109.9(3) . . ?
C14 C13 C12 119.4(4) . . ?
C29 C28 C33 115.8(4) . . ?
C29 C28 B2 123.3(3) . . ?
C33 C28 B2 120.9(4) . . ?
N2 C2 B2 176.8(4) . . ?
C50 C49 C48 119.6(4) . . ?
C31 C32 C33 120.5(4) . . ?
C82 B5 C94 111.6(4) . . ?
C82 B5 C88 114.2(3) . . ?
C94 B5 C88 111.9(3) . . ?
C82 B5 C4 104.5(3) . . ?
C94 B5 C4 108.4(3) . . ?
C88 B5 C4 105.6(4) . . ?
C30 C29 C28 121.9(4) . . ?
C12 C11 C10 122.3(4) . . ?
C1 B1 C22 106.4(3) . . ?
C1 B1 C10 107.0(3) . . ?
C22 B1 C10 113.9(3) . . ?
C1 B1 C16 106.1(3) . . ?
C22 B1 C16 112.4(4) . . ?
C10 B1 C16 110.4(4) . . ?
C55 C54 C53 119.6(4) . . ?
C23 C22 C27 115.2(4) . . ?
C23 C22 B1 124.9(4) . . ?
C27 C22 B1 119.7(4) . . ?
C11 C12 C13 120.1(4) . . ?
C49 C50 C51 119.3(4) . . ?
C38 C39 C34 121.5(4) . . ?
C54 C53 C52 122.5(4) . . ?
C11 C10 C15 115.8(4) . . ?
C11 C10 B1 119.7(3) . . ?
C15 C10 B1 124.5(4) . . ?
C34 B2 C40 111.1(3) . . ?
C34 B2 C28 111.2(3) . . ?
C40 B2 C28 111.8(3) . . ?
C34 B2 C2 107.9(3) . . ?
C40 B2 C2 108.2(3) . . ?
C28 B2 C2 106.2(3) . . ?
C37 C38 C39 120.6(4) . . ?
C41 C40 C45 114.7(4) . . ?
C41 C40 B2 121.5(4) . . ?
C45 C40 B2 123.8(4) . . ?
C62 C63 C58 123.1(4) . . ?
C35 C36 C37 119.8(4) . . ?
C48 C47 C46 122.1(4) . . ?
C43 C44 C45 120.5(5) . . ?
C56 C57 C52 122.0(4) . . ?
C61 C62 C63 120.5(4) . . ?
C22 C23 C24 123.0(4) . . ?
C38 C37 C36 119.4(4) . . ?
C55 C56 C57 120.5(4) . . ?
C5 B4 C76 107.5(3) . . ?
C5 B4 C64 108.0(3) . . ?
C76 B4 C64 111.9(3) . . ?
C5 B4 C70 105.5(3) . . ?
C76 B4 C70 112.4(3) . . ?
C64 B4 C70 111.1(3) . . ?
C13 C14 C15 120.1(4) . . ?
C21 C16 C17 115.1(5) . . ?
C21 C16 B1 124.0(4) . . ?
C17 C16 B1 120.9(4) . . ?
C62 C61 C60 118.4(4) . . ?
C16 C21 C20 123.0(5) . . ?
C30 C31 C32 118.8(4) . . ?
C58 C59 C60 122.6(4) . . ?
C56 C55 C54 119.5(4) . . ?
C27 C26 C25 120.6(5) . . ?
C31 C30 C29 120.7(4) . . ?
C25 C24 C23 121.1(4) . . ?
C24 C25 C26 117.8(5) . . ?
C44 C45 C40 123.0(5) . . ?
C19 C18 C17 120.5(5) . . ?
C16 C17 C18 121.8(6) . . ?
C18 C19 C20 118.8(5) . . ?
C61 C60 C59 120.3(4) . . ?
C40 C41 C42 122.6(5) . . ?
C26 C27 C22 122.0(5) . . ?
C19 C20 C21 120.7(6) . . ?
C42 C43 C44 118.0(5) . . ?
C43 C42 C41 120.8(5) . . ?
C6 N6 Cr2 169.9(3) . . ?
C5 N5 Cr2 174.0(3) . . ?
C4 N4 Cr2 172.2(3) . . ?
N5 C5 B4 177.2(4) . . ?
C80 C79 C78 119.4(4) . . ?
C75 C70 C71 116.4(3) . . ?
C75 C70 B4 123.9(3) . . ?
C71 C70 B4 119.6(3) . . ?
C101 C100 C105 116.1(4) . . ?
C101 C100 B6 122.5(3) . . ?
C105 C100 B6 121.4(3) . . ?
C103 C102 C101 120.2(4) . . ?
C81 C76 C77 115.8(4) . . ?
C81 C76 B4 123.5(3) . . ?
C77 C76 B4 120.6(3) . . ?
C102 C101 C100 121.9(4) . . ?
C117 C112 C113 116.3(3) . . ?
C117 C112 B6 119.7(3) . . ?
C113 C112 B6 123.8(3) . . ?
C78 C77 C76 122.8(4) . . ?
C111 C106 C107 116.2(3) . . ?
C111 C106 B6 122.6(3) . . ?
C107 C106 B6 120.8(3) . . ?
C117 C116 C115 120.0(4) . . ?
C99 C94 C95 116.1(4) . . ?
C99 C94 B5 123.4(4) . . ?
C95 C94 B5 120.4(4) . . ?
C79 C78 C77 119.4(4) . . ?
C108 C107 C106 122.2(4) . . ?
C98 C99 C94 122.3(4) . . ?
C66 C65 C64 123.0(4) . . ?
C65 C64 C69 115.9(4) . . ?
C65 C64 B4 122.7(3) . . ?
C69 C64 B4 121.4(4) . . ?
C72 C71 C70 122.0(4) . . ?
C114 C113 C112 121.4(4) . . ?
C110 C111 C106 122.4(4) . . ?
C73 C74 C75 120.0(4) . . ?
C104 C105 C100 122.2(4) . . ?
C96 C95 C94 122.3(4) . . ?
N6 C6 B6 178.9(4) . . ?
C114 C115 C116 118.8(4) . . ?
C80 C81 C76 121.9(4) . . ?
C109 C110 C111 119.5(4) . . ?
C95 C96 C97 119.9(4) . . ?
C116 C117 C112 122.4(4) . . ?
C107 C108 C109 120.1(4) . . ?
N4 C4 B5 177.6(4) . . ?
C87 C82 C83 115.4(4) . . ?
C87 C82 B5 124.4(4) . . ?
C83 C82 B5 120.2(4) . . ?
C97 C98 C99 120.0(4) . . ?
C102 C103 C104 119.6(4) . . ?
C70 C75 C74 122.1(4) . . ?
C72 C73 C74 119.5(4) . . ?
C73 C72 C71 120.0(4) . . ?
C89 C88 C93 115.1(4) . . ?
C89 C88 B5 119.1(4) . . ?
C93 C88 B5 125.8(4) . . ?
C115 C114 C113 121.0(4) . . ?
C92 C93 C88 124.3(5) . . ?
C64 C69 C68 121.5(4) . . ?
C98 C97 C96 119.3(4) . . ?
C110 C109 C108 119.5(4) . . ?
C85 C86 C87 120.4(4) . . ?
C103 C104 C105 120.0(4) . . ?
C88 C89 C90 119.9(6) . . ?
C79 C80 C81 120.6(4) . . ?
C67 C68 C69 120.3(4) . . ?
C84 C83 C82 123.1(4) . . ?
C67 C66 C65 119.6(4) . . ?
C66 C67 C68 119.7(4) . . ?
C86 C85 C84 119.4(5) . . ?
C91 C90 C89 121.4(5) . . ?
C92 C91 C90 119.2(5) . . ?
C83 C84 C85 119.3(5) . . ?
C82 C87 C86 122.2(4) . . ?
C91 C92 C93 120.2(6) . . ?
C210 N8 C215 168.0(10) . . ?
C210 N8 C219 119.6(11) . . ?
C215 N8 C219 64.1(7) . . ?
C210 N8 C209 57.7(10) . . ?
C215 N8 C209 111.5(4) . . ?
C219 N8 C209 96.9(9) . . ?
C210 N8 C213 69.1(10) . . ?
C215 N8 C213 113.0(4) . . ?
C219 N8 C213 154.0(10) . . ?
C209 N8 C213 107.5(4) . . ?
C210 N8 C218 80.6(9) . . ?
C215 N8 C218 109.2(4) . . ?
C219 N8 C218 55.6(9) . . ?
C209 N8 C218 109.2(4) . . ?
C213 N8 C218 106.3(4) . . ?
C210 N8 C216 112.8(13) . . ?
C215 N8 C216 56.6(9) . . ?
C219 N8 C216 109.7(13) . . ?
C209 N8 C216 74.5(8) . . ?
C213 N8 C216 86.0(11) . . ?
C218 N8 C216 164.7(11) . . ?
C210 N8 C212 105.0(14) . . ?
C215 N8 C212 84.6(10) . . ?
C219 N8 C212 101.3(17) . . ?
C209 N8 C212 159.8(13) . . ?
C213 N8 C212 53.3(14) . . ?
C218 N8 C212 74.8(13) . . ?
C216 N8 C212 107.1(15) . . ?
C216 C214 C215 60.8(10) . . ?
C212 C211 C213 59.8(12) . . ?
C219 C217 C218 57.0(8) . . ?
C210 C208 C209 57.0(8) . . ?
C211 C213 N8 116.0(4) . . ?
C211 C212 N8 127(3) . . ?
C208 C209 N8 116.7(5) . . ?
N8 C210 C208 124.4(17) . . ?
C217 C218 N8 115.7(5) . . ?
C217 C219 N8 120.7(11) . . ?
N8 C215 C214 117.0(4) . . ?
C214 C216 N8 121.5(16) . . ?
N1S C2S C1S 176.6(11) . . ?
C206 C207 N7 116.1(4) . . ?
C227 N9 C223 112.4(5) . . ?
C227 N9 C225 109.7(6) . . ?
C223 N9 C225 103.7(5) . . ?
C227 N9 C221 109.3(6) . . ?
C223 N9 C221 111.4(6) . . ?
C225 N9 C221 110.2(5) . . ?
C224 C225 N9 113.6(5) . . ?
C4S C3S C4SA 23.1(6) . . ?
N4S C8S C7S 179.6(7) . . ?
N5S C10S C9S 178.1(8) . . ?
N9 C227 C226 114.1(6) . . ?
N3S C6S C5S 178.3(7) . . ?
C222 C223 N9 113.2(6) . . ?
N2S C4S C3S 175.2(12) . . ?
C201 N7 C203 111.5(3) . . ?
C201 N7 C207 106.6(3) . . ?
C203 N7 C207 110.9(3) . . ?
C201 N7 C205 111.3(3) . . ?
C203 N7 C205 106.2(3) . . ?
C207 N7 C205 110.6(3) . . ?
C204 C205 N7 115.6(3) . . ?
C202 C203 N7 115.4(3) . . ?
C200 C201 N7 115.4(4) . . ?
C220 C221 N9 116.3(7) . . ?
C229 N10 C233 98.7(19) . . ?
C229 N10 C235 109.4(16) . . ?
C233 N10 C235 114.1(17) . . ?
C229 N10 C231 118.8(15) . . ?
C233 N10 C231 107.8(16) . . ?
C235 N10 C231 108.1(12) . . ?
C230 C231 N10 115.8(13) . . ?
C23C C235 N10 122(2) . . ?
C23C C235 C23B 68(4) . . ?
N10 C235 C23B 100(3) . . ?
N6S C12S C11S 178.5(19) . . ?
N10 C229 C228 112(2) . . ?
N10 C233 C232 110(2) . . ?
N2SA C4SA C3S 176.2(15) . . ?
C235 C23B C23C 50(3) . . ?
C235 C23C C23B 62(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        23.30
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.065