#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/07/1100795.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_1100795
_chemical_formula_moiety         '[C34 H92 B8 Cl5 Co4 N6 Si4] . 1/2[C6 H6]'
_chemical_formula_sum            'C37 H95 B8 Cl5 Co4 N6 Si4'
_chemical_formula_weight         1236.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.85(2)
_cell_angle_beta                 76.21(2)
_cell_angle_gamma                86.52(2)
_cell_formula_units_Z            2
_cell_length_a                   11.562(2)
_cell_length_b                   15.644(4)
_cell_length_c                   17.925(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     3142.7(12)
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       'omega 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  0.016
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7143
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Siemens XEMP'
_exptl_crystal_colour            redish
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+3.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                5781
_reflns_number_total             6714
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_[local]_cod_chemical_formula_sum_orig
'[C34 H92 B8 Cl5 Co4 N6 Si4] . 0.5[C6 H6]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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_database_code               1100795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.13218(4) 0.25114(3) 0.68496(2) 0.02812(14) Uani 1 1 d . . .
Co2 Co 0.40799(4) 0.76167(4) 0.89868(3) 0.04456(17) Uani 1 1 d . . .
Co3 Co 0.48591(4) 0.80122(3) 0.71852(3) 0.03621(15) Uani 1 1 d . . .
Co4 Co 0.65633(4) 0.68205(3) 0.79876(3) 0.03829(15) Uani 1 1 d . . .
Cl1 Cl 0.30733(9) 0.84965(7) 0.81645(5) 0.0507(3) Uani 1 1 d . . .
Cl2 Cl 0.56419(9) 0.66866(8) 0.93708(6) 0.0585(3) Uani 1 1 d . . .
Cl3 Cl 0.67792(9) 0.72440(7) 0.66603(5) 0.0517(3) Uani 1 1 d . . .
Cl4 Cl 0.58662(8) 0.83555(6) 0.82558(6) 0.0476(3) Uani 1 1 d . . .
Cl5 Cl 0.44623(8) 0.66006(6) 0.78735(5) 0.0431(2) Uani 1 1 d . . .
Si1 Si 0.31000(10) 0.43213(7) 0.62821(7) 0.0494(3) Uani 1 1 d . . .
Si2 Si 0.33248(10) 0.29385(8) 0.80456(6) 0.0517(3) Uani 1 1 d . . .
Si3 Si -0.05470(11) 0.07473(7) 0.69036(7) 0.0518(3) Uani 1 1 d . . .
Si4 Si -0.06330(11) 0.27302(9) 0.55598(7) 0.0591(4) Uani 1 1 d . . .
C1 C 0.2785(3) 0.3171(2) 0.64530(19) 0.0344(9) Uani 1 1 d . . .
C2 C 0.2864(3) 0.2664(2) 0.7147(2) 0.0355(9) Uani 1 1 d . . .
B3 B 0.2715(4) 0.1687(3) 0.7022(3) 0.0406(11) Uani 1 1 d . . .
H3 H 0.2760 0.1158 0.7422 0.049 Uiso 1 1 calc R . .
B4 B 0.2574(4) 0.1601(3) 0.6131(3) 0.0429(11) Uani 1 1 d . . .
H4 H 0.2509 0.1009 0.5819 0.052 Uiso 1 1 calc R . .
B5 B 0.2589(4) 0.2583(3) 0.5795(2) 0.0393(11) Uani 1 1 d . . .
H5 H 0.2532 0.2773 0.5213 0.047 Uiso 1 1 calc R . .
B6 B 0.3693(4) 0.2227(3) 0.6280(3) 0.0444(12) Uani 1 1 d . . .
H6 H 0.4662 0.2113 0.6054 0.053 Uiso 1 1 calc R . .
C11 C -0.0184(3) 0.1886(2) 0.69926(19) 0.0327(9) Uani 1 1 d . . .
C12 C -0.0213(3) 0.2656(2) 0.6503(2) 0.0357(9) Uani 1 1 d . . .
B13 B -0.0030(4) 0.3490(3) 0.6933(2) 0.0387(11) Uani 1 1 d . . .
H13 H -0.0041 0.4151 0.6724 0.046 Uiso 1 1 calc R . .
B14 B 0.0093(4) 0.3190(3) 0.7795(2) 0.0378(11) Uani 1 1 d . . .
H14 H 0.0178 0.3605 0.8271 0.045 Uiso 1 1 calc R . .
B15 B 0.0020(4) 0.2134(3) 0.7798(2) 0.0364(10) Uani 1 1 d . . .
H15 H 0.0049 0.1709 0.8283 0.044 Uiso 1 1 calc R . .
B16 B -0.1048(4) 0.2771(3) 0.7453(2) 0.0405(11) Uani 1 1 d . . .
H16 H -0.2014 0.2871 0.7697 0.049 Uiso 1 1 calc R . .
C21 C 0.2954(5) 0.4624(3) 0.5305(3) 0.0773(15) Uani 1 1 d . . .
H21A H 0.3081 0.5222 0.5228 0.116 Uiso 1 1 calc R . .
H21B H 0.2168 0.4515 0.5253 0.116 Uiso 1 1 calc R . .
H21C H 0.3536 0.4292 0.4929 0.116 Uiso 1 1 calc R . .
C22 C 0.4671(4) 0.4434(3) 0.6336(3) 0.0755(15) Uani 1 1 d . . .
H22A H 0.5197 0.4084 0.5945 0.113 Uiso 1 1 calc R . .
H22B H 0.4766 0.4255 0.6832 0.113 Uiso 1 1 calc R . .
H22C H 0.4859 0.5022 0.6261 0.113 Uiso 1 1 calc R . .
C23 C 0.2055(4) 0.5075(3) 0.6965(3) 0.0694(14) Uani 1 1 d . . .
H23A H 0.2504 0.5462 0.7181 0.104 Uiso 1 1 calc R . .
H23B H 0.1574 0.4757 0.7369 0.104 Uiso 1 1 calc R . .
H23C H 0.1549 0.5395 0.6696 0.104 Uiso 1 1 calc R . .
C24 C 0.4965(4) 0.2677(3) 0.7848(3) 0.0768(15) Uani 1 1 d . . .
H24A H 0.5255 0.2845 0.8281 0.115 Uiso 1 1 calc R . .
H24B H 0.5358 0.2979 0.7401 0.115 Uiso 1 1 calc R . .
H24C H 0.5126 0.2072 0.7758 0.115 Uiso 1 1 calc R . .
C25 C 0.2554(4) 0.2269(3) 0.8844(2) 0.0777(15) Uani 1 1 d . . .
H25A H 0.2736 0.2445 0.9314 0.117 Uiso 1 1 calc R . .
H25B H 0.2819 0.1679 0.8738 0.117 Uiso 1 1 calc R . .
H25C H 0.1708 0.2336 0.8894 0.117 Uiso 1 1 calc R . .
C26 C 0.3015(5) 0.4056(3) 0.8413(3) 0.0836(16) Uani 1 1 d . . .
H26A H 0.2173 0.4203 0.8513 0.125 Uiso 1 1 calc R . .
H26B H 0.3433 0.4437 0.8036 0.125 Uiso 1 1 calc R . .
H26C H 0.3277 0.4108 0.8879 0.125 Uiso 1 1 calc R . .
C27 C 0.0633(5) 0.0023(3) 0.7155(4) 0.111(2) Uani 1 1 d . . .
H27A H 0.0366 -0.0548 0.7220 0.166 Uiso 1 1 calc R . .
H27B H 0.0797 0.0219 0.7624 0.166 Uiso 1 1 calc R . .
H27C H 0.1346 0.0024 0.6749 0.166 Uiso 1 1 calc R . .
C28 C -0.1958(5) 0.0590(3) 0.7621(3) 0.0883(18) Uani 1 1 d . . .
H28A H -0.2571 0.0992 0.7532 0.132 Uiso 1 1 calc R . .
H28B H -0.1846 0.0680 0.8128 0.132 Uiso 1 1 calc R . .
H28C H -0.2190 0.0017 0.7576 0.132 Uiso 1 1 calc R . .
C29 C -0.0702(6) 0.0368(4) 0.5965(3) 0.113(2) Uani 1 1 d . . .
H29A H -0.0911 -0.0218 0.6004 0.170 Uiso 1 1 calc R . .
H29B H 0.0040 0.0410 0.5591 0.170 Uiso 1 1 calc R . .
H29C H -0.1317 0.0714 0.5810 0.170 Uiso 1 1 calc R . .
C30 C 0.0306(4) 0.2008(3) 0.4804(2) 0.0672(13) Uani 1 1 d . . .
H30A H -0.0181 0.1784 0.4494 0.101 Uiso 1 1 calc R . .
H30B H 0.0662 0.1544 0.5040 0.101 Uiso 1 1 calc R . .
H30C H 0.0921 0.2323 0.4486 0.101 Uiso 1 1 calc R . .
C31 C -0.2249(4) 0.2534(5) 0.5748(3) 0.124(3) Uani 1 1 d . . .
H31A H -0.2698 0.2942 0.6122 0.186 Uiso 1 1 calc R . .
H31B H -0.2374 0.1965 0.5939 0.186 Uiso 1 1 calc R . .
H31C H -0.2509 0.2595 0.5279 0.186 Uiso 1 1 calc R . .
C32 C -0.0450(7) 0.3826(4) 0.5178(3) 0.118(2) Uani 1 1 d . . .
H32A H -0.0667 0.3857 0.4694 0.177 Uiso 1 1 calc R . .
H32B H 0.0366 0.3963 0.5109 0.177 Uiso 1 1 calc R . .
H32C H -0.0956 0.4227 0.5535 0.177 Uiso 1 1 calc R . .
N41 N 0.3705(3) 0.8464(3) 0.9955(2) 0.0768(12) Uani 1 1 d . . .
N42 N 0.2561(3) 0.6975(3) 0.9622(2) 0.0656(11) Uani 1 1 d . . .
C43 C 0.2664(8) 0.8103(8) 1.0463(5) 0.231(7) Uani 1 1 d . . .
H43A H 0.2894 0.7969 1.0938 0.277 Uiso 1 1 calc R . .
H43B H 0.2054 0.8569 1.0583 0.277 Uiso 1 1 calc R . .
C44 C 0.2161(8) 0.7482(6) 1.0311(4) 0.165(4) Uani 1 1 d . . .
H44A H 0.1345 0.7684 1.0329 0.198 Uiso 1 1 calc R . .
H44B H 0.2125 0.7090 1.0735 0.198 Uiso 1 1 calc R . .
C45 C 0.4674(5) 0.8496(4) 1.0342(3) 0.0959(19) Uani 1 1 d . . .
H45A H 0.5353 0.8722 1.0000 0.144 Uiso 1 1 calc R . .
H45B H 0.4885 0.7929 1.0492 0.144 Uiso 1 1 calc R . .
H45C H 0.4422 0.8858 1.0790 0.144 Uiso 1 1 calc R . .
C46 C 0.3432(7) 0.9342(5) 0.9768(4) 0.147(4) Uani 1 1 d . . .
H46A H 0.3263 0.9690 1.0226 0.221 Uiso 1 1 calc R . .
H46B H 0.2749 0.9370 0.9549 0.221 Uiso 1 1 calc R . .
H46C H 0.4103 0.9550 0.9404 0.221 Uiso 1 1 calc R . .
C47 C 0.2841(5) 0.6095(4) 0.9819(4) 0.103(2) Uani 1 1 d . . .
H47A H 0.3459 0.6084 1.0094 0.154 Uiso 1 1 calc R . .
H47B H 0.3108 0.5756 0.9358 0.154 Uiso 1 1 calc R . .
H47C H 0.2141 0.5865 1.0135 0.154 Uiso 1 1 calc R . .
C48 C 0.1596(5) 0.6971(5) 0.9231(4) 0.129(3) Uani 1 1 d . . .
H48A H 0.0916 0.6731 0.9561 0.193 Uiso 1 1 calc R . .
H48B H 0.1850 0.6633 0.8768 0.193 Uiso 1 1 calc R . .
H48C H 0.1384 0.7548 0.9106 0.193 Uiso 1 1 calc R . .
N51 N 0.5197(3) 0.9199(2) 0.6608(2) 0.0539(9) Uani 1 1 d . . .
N52 N 0.3959(3) 0.7759(2) 0.62924(17) 0.0438(8) Uani 1 1 d . . .
C53 C 0.4341(6) 0.9271(4) 0.6131(4) 0.115(3) Uani 1 1 d . . .
H53A H 0.3574 0.9481 0.6447 0.139 Uiso 1 1 calc R . .
H53B H 0.4596 0.9691 0.5737 0.139 Uiso 1 1 calc R . .
C54 C 0.4196(6) 0.8502(3) 0.5777(3) 0.0949(19) Uani 1 1 d . . .
H54A H 0.4912 0.8361 0.5378 0.114 Uiso 1 1 calc R . .
H54B H 0.3540 0.8592 0.5528 0.114 Uiso 1 1 calc R . .
C55 C 0.4925(5) 0.9946(3) 0.7142(3) 0.0946(19) Uani 1 1 d . . .
H55A H 0.4999 1.0465 0.6852 0.142 Uiso 1 1 calc R . .
H55B H 0.5475 0.9928 0.7468 0.142 Uiso 1 1 calc R . .
H55C H 0.4126 0.9929 0.7451 0.142 Uiso 1 1 calc R . .
C56 C 0.6436(4) 0.9252(3) 0.6177(3) 0.0798(15) Uani 1 1 d . . .
H56A H 0.6658 0.8776 0.5825 0.120 Uiso 1 1 calc R . .
H56B H 0.6948 0.9238 0.6528 0.120 Uiso 1 1 calc R . .
H56C H 0.6515 0.9777 0.5897 0.120 Uiso 1 1 calc R . .
C57 C 0.4458(4) 0.6978(3) 0.5849(2) 0.0652(13) Uani 1 1 d . . .
H57A H 0.4319 0.6490 0.6176 0.098 Uiso 1 1 calc R . .
H57B H 0.5301 0.7017 0.5650 0.098 Uiso 1 1 calc R . .
H57C H 0.4081 0.6918 0.5431 0.098 Uiso 1 1 calc R . .
C58 C 0.2679(4) 0.7679(4) 0.6583(3) 0.0780(15) Uani 1 1 d . . .
H58A H 0.2319 0.8204 0.6834 0.117 Uiso 1 1 calc R . .
H58B H 0.2548 0.7219 0.6943 0.117 Uiso 1 1 calc R . .
H58C H 0.2327 0.7562 0.6163 0.117 Uiso 1 1 calc R . .
N61 N 0.8368(3) 0.7031(2) 0.80700(19) 0.0529(9) Uani 1 1 d . . .
N62 N 0.7202(3) 0.5509(2) 0.7817(2) 0.0573(10) Uani 1 1 d . . .
C63 C 0.9000(4) 0.6189(4) 0.7859(4) 0.0980(19) Uani 1 1 d . . .
H63A H 0.9330 0.6176 0.7308 0.118 Uiso 1 1 calc R . .
H63B H 0.9664 0.6136 0.8103 0.118 Uiso 1 1 calc R . .
C64 C 0.8319(5) 0.5469(4) 0.8053(4) 0.104(2) Uani 1 1 d . . .
H64A H 0.8148 0.5400 0.8605 0.125 Uiso 1 1 calc R . .
H64B H 0.8796 0.4964 0.7820 0.125 Uiso 1 1 calc R . .
C65 C 0.8409(4) 0.7275(4) 0.8846(3) 0.097(2) Uani 1 1 d . . .
H65A H 0.9219 0.7357 0.8862 0.145 Uiso 1 1 calc R . .
H65B H 0.8102 0.6832 0.9195 0.145 Uiso 1 1 calc R . .
H65C H 0.7932 0.7799 0.8992 0.145 Uiso 1 1 calc R . .
C66 C 0.8951(4) 0.7664(4) 0.7535(3) 0.099(2) Uani 1 1 d . . .
H66A H 0.8510 0.8208 0.7642 0.148 Uiso 1 1 calc R . .
H66B H 0.8978 0.7486 0.7019 0.148 Uiso 1 1 calc R . .
H66C H 0.9748 0.7715 0.7593 0.148 Uiso 1 1 calc R . .
C67 C 0.7365(5) 0.5218(3) 0.7019(3) 0.0771(15) Uani 1 1 d . . .
H67A H 0.7929 0.5560 0.6686 0.116 Uiso 1 1 calc R . .
H67B H 0.6615 0.5275 0.6876 0.116 Uiso 1 1 calc R . .
H67C H 0.7659 0.4628 0.6971 0.116 Uiso 1 1 calc R . .
C68 C 0.6403(6) 0.4907(3) 0.8295(4) 0.104(2) Uani 1 1 d . . .
H68A H 0.6756 0.4334 0.8205 0.156 Uiso 1 1 calc R . .
H68B H 0.5646 0.4942 0.8161 0.156 Uiso 1 1 calc R . .
H68C H 0.6291 0.5056 0.8828 0.156 Uiso 1 1 calc R . .
C71 C -0.0613(5) 0.9280(3) 0.9996(4) 0.0799(15) Uani 1 1 d . . .
H71 H -0.1029 0.8790 0.9992 0.096 Uiso 1 1 calc R . .
C72 C 0.0091(5) 0.9569(4) 0.9325(3) 0.0818(16) Uani 1 1 d . . .
H72 H 0.0153 0.9276 0.8865 0.098 Uiso 1 1 calc R . .
C73 C 0.0701(5) 1.0289(4) 0.9336(3) 0.0774(15) Uani 1 1 d . . .
H73 H 0.1179 1.0485 0.8882 0.093 Uiso 1 1 calc R . .
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
Co1 0.0255(3) 0.0308(3) 0.0262(3) 0.0005(2) -0.0032(2) 0.0016(2)
Co2 0.0373(3) 0.0669(4) 0.0261(3) -0.0035(3) -0.0049(2) 0.0134(3)
Co3 0.0332(3) 0.0444(3) 0.0294(3) 0.0015(2) -0.0069(2) 0.0079(2)
Co4 0.0330(3) 0.0472(3) 0.0333(3) -0.0011(2) -0.0087(2) 0.0108(2)
Cl1 0.0421(6) 0.0691(7) 0.0365(6) -0.0034(5) -0.0064(4) 0.0206(5)
Cl2 0.0519(6) 0.0859(8) 0.0356(6) 0.0072(5) -0.0114(5) 0.0168(6)
Cl3 0.0409(6) 0.0753(7) 0.0327(5) 0.0047(5) -0.0014(4) 0.0175(5)
Cl4 0.0433(6) 0.0499(6) 0.0509(6) -0.0073(5) -0.0156(5) 0.0065(5)
Cl5 0.0417(6) 0.0484(6) 0.0389(5) 0.0016(4) -0.0102(4) 0.0011(4)
Si1 0.0410(7) 0.0404(7) 0.0598(8) 0.0130(6) 0.0021(6) -0.0046(5)
Si2 0.0458(7) 0.0733(8) 0.0410(7) 0.0086(6) -0.0166(5) -0.0189(6)
Si3 0.0553(7) 0.0469(7) 0.0465(7) -0.0126(5) 0.0049(6) -0.0183(6)
Si4 0.0534(8) 0.0872(10) 0.0408(7) -0.0023(6) -0.0230(6) 0.0115(7)
C1 0.025(2) 0.041(2) 0.034(2) 0.0035(17) -0.0016(16) 0.0011(16)
C2 0.024(2) 0.046(2) 0.034(2) 0.0050(18) -0.0034(16) -0.0004(17)
B3 0.032(2) 0.038(3) 0.048(3) 0.008(2) -0.005(2) 0.006(2)
B4 0.035(3) 0.041(3) 0.047(3) -0.007(2) 0.000(2) 0.006(2)
B5 0.028(2) 0.055(3) 0.029(2) 0.000(2) 0.0022(19) 0.004(2)
B6 0.034(3) 0.052(3) 0.042(3) 0.006(2) -0.002(2) 0.010(2)
C11 0.026(2) 0.036(2) 0.032(2) -0.0033(17) 0.0009(16) -0.0024(16)
C12 0.025(2) 0.047(2) 0.033(2) -0.0038(18) -0.0051(16) 0.0055(17)
B13 0.031(2) 0.038(3) 0.043(3) -0.003(2) -0.003(2) 0.008(2)
B14 0.031(2) 0.044(3) 0.034(2) -0.011(2) 0.000(2) 0.001(2)
B15 0.028(2) 0.047(3) 0.030(2) -0.001(2) 0.0003(19) -0.001(2)
B16 0.032(2) 0.048(3) 0.037(3) -0.006(2) -0.001(2) 0.004(2)
C21 0.083(4) 0.070(3) 0.066(3) 0.033(3) 0.005(3) 0.005(3)
C22 0.053(3) 0.056(3) 0.112(4) 0.016(3) -0.005(3) -0.019(2)
C23 0.067(3) 0.043(3) 0.090(4) -0.004(2) 0.000(3) -0.007(2)
C24 0.055(3) 0.107(4) 0.079(4) 0.020(3) -0.036(3) -0.014(3)
C25 0.080(4) 0.116(4) 0.044(3) 0.022(3) -0.022(3) -0.035(3)
C26 0.098(4) 0.095(4) 0.062(3) -0.016(3) -0.023(3) -0.023(3)
C27 0.109(5) 0.041(3) 0.183(7) 0.012(4) -0.035(5) -0.009(3)
C28 0.094(4) 0.083(4) 0.071(3) -0.023(3) 0.024(3) -0.049(3)
C29 0.180(7) 0.096(4) 0.055(3) -0.027(3) 0.001(4) -0.068(4)
C30 0.077(3) 0.088(3) 0.035(2) 0.000(2) -0.008(2) -0.014(3)
C31 0.051(3) 0.251(9) 0.076(4) -0.041(5) -0.032(3) 0.015(4)
C32 0.196(7) 0.094(4) 0.073(4) 0.019(3) -0.062(4) 0.033(4)
N41 0.062(3) 0.117(4) 0.047(2) -0.035(2) -0.010(2) 0.019(2)
N42 0.048(2) 0.098(3) 0.041(2) 0.010(2) 0.0062(18) 0.007(2)
C43 0.174(9) 0.351(16) 0.115(7) -0.155(9) 0.102(6) -0.143(10)
C44 0.171(8) 0.175(8) 0.097(6) -0.030(6) 0.083(6) -0.049(7)
C45 0.114(5) 0.123(5) 0.060(3) -0.035(3) -0.046(3) 0.025(4)
C46 0.194(8) 0.142(6) 0.124(6) -0.094(5) -0.104(6) 0.109(6)
C47 0.072(4) 0.109(5) 0.120(5) 0.055(4) -0.007(3) -0.010(3)
C48 0.049(3) 0.210(8) 0.136(6) 0.086(6) -0.032(4) -0.036(4)
N51 0.050(2) 0.052(2) 0.065(2) 0.0174(19) -0.0232(19) -0.0039(17)
N52 0.048(2) 0.051(2) 0.0333(18) 0.0002(16) -0.0143(15) 0.0054(16)
C53 0.139(6) 0.103(5) 0.144(6) 0.077(5) -0.103(5) -0.049(4)
C54 0.168(6) 0.076(4) 0.062(3) 0.015(3) -0.071(4) -0.006(4)
C55 0.095(4) 0.045(3) 0.131(5) 0.013(3) -0.005(4) 0.013(3)
C56 0.075(4) 0.071(3) 0.083(4) 0.021(3) 0.005(3) -0.013(3)
C57 0.067(3) 0.081(3) 0.051(3) -0.021(2) -0.024(2) 0.010(3)
C58 0.047(3) 0.134(5) 0.057(3) -0.017(3) -0.022(2) 0.004(3)
N61 0.0355(19) 0.068(2) 0.055(2) -0.0045(19) -0.0144(17) 0.0121(18)
N62 0.059(2) 0.052(2) 0.065(2) -0.0093(19) -0.0292(19) 0.0212(18)
C63 0.043(3) 0.100(5) 0.151(6) -0.014(4) -0.030(3) 0.020(3)
C64 0.097(4) 0.076(4) 0.160(6) -0.046(4) -0.084(4) 0.050(4)
C65 0.055(3) 0.165(6) 0.080(4) -0.036(4) -0.038(3) 0.008(3)
C66 0.053(3) 0.134(5) 0.114(5) 0.040(4) -0.024(3) -0.034(3)
C67 0.091(4) 0.069(3) 0.076(4) -0.027(3) -0.035(3) 0.028(3)
C68 0.135(5) 0.054(3) 0.115(5) 0.015(3) -0.021(4) 0.021(3)
C71 0.072(4) 0.073(4) 0.087(4) 0.029(4) -0.005(3) -0.004(3)
C72 0.082(4) 0.081(4) 0.073(4) 0.022(3) -0.003(3) 0.006(3)
C73 0.068(3) 0.074(4) 0.077(4) 0.035(3) 0.004(3) 0.004(3)
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'
Li Li -0.0003 0.0001 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'