#------------------------------------------------------------------------------
#$Date: 2024-09-06 05:11:00 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571729.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_1571729
loop_
_publ_author_name
'Xie, Feng-Ming'
'Wang, Han-Yang'
'Li, Hao-Ze'
'Zhang, Kai'
'Shen, Yang'
'Zou, Jianhua'
'Li, Yan-Qing'
'Tang, Jian-Xin'
_publ_section_title
;
Intramolecular exciplex featuring a bis-sp3 C-locked
acceptor-donor-acceptor sandwich.
;
_journal_issue 16
_journal_name_full 'Materials horizons'
_journal_page_first 3921
_journal_page_last 3927
_journal_paper_doi 10.1039/d4mh00400k
_journal_volume 11
_journal_year 2024
_chemical_formula_moiety
'2(C98 H58 N8 O2), 2[CH2Cl2], 1[C2H6O], 2[CH2Cl2]'
_chemical_formula_sum 'C203 H130 Cl8 N16 O5'
_chemical_formula_weight 3150.79
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_Int_Tables_number 2
_audit_creation_date 2024-05-17
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.14 svn.rc2abdb5a for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-05-24 deposited with the CCDC. 2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha 97.833(2)
_cell_angle_beta 93.512(2)
_cell_angle_gamma 99.176(2)
_cell_formula_units_Z 1
_cell_length_a 14.2142(8)
_cell_length_b 14.3406(7)
_cell_length_c 19.3048(9)
_cell_measurement_reflns_used 9933
_cell_measurement_temperature 100.00
_cell_measurement_theta_max 26.348
_cell_measurement_theta_min 2.204
_cell_volume 3834.6(3)
_computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection APEX-III
_computing_data_reduction 'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature 100.00
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0560
_diffrn_reflns_av_unetI/netI 0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9962
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 45300
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9962
_diffrn_reflns_theta_full 25.2417
_diffrn_reflns_theta_max 26.00
_diffrn_reflns_theta_min 1.88
_exptl_absorpt_coefficient_mu 0.216
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.7025
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.9424.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 1.356
_exptl_crystal_description block
_exptl_crystal_F_000 1624.052
_exptl_crystal_size_max 0.09
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.5164
_refine_diff_density_min -0.4148
_refine_diff_density_rms 0.1046
_refine_ls_d_res_high 0.8107
_refine_ls_d_res_low 10.8574
_refine_ls_extinction_coef 0.0113(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref 1.0895
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 116
_refine_ls_number_parameters 974
_refine_ls_number_reflns 15041
_refine_ls_number_restraints 1456
_refine_ls_restrained_S_all 1.0372
_refine_ls_R_factor_all 0.1103
_refine_ls_R_factor_gt 0.0830
_refine_ls_shift/su_max -0.0005
_refine_ls_shift/su_mean 0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+11.0168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1789
_refine_ls_wR_factor_ref 0.1942
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 17
_reflns_limit_h_min -17
_reflns_limit_k_max 17
_reflns_limit_k_min -17
_reflns_limit_l_max 23
_reflns_limit_l_min 0
_reflns_number_gt 11025
_reflns_number_total 15041
_reflns_threshold_expression I>=2u(I)
_iucr_refine_instructions_details
;
TITL 2trz_0m_a.res in P-1
REM Old TITL 2TRZ_0m in P-1
REM SHELXT solution in P-1
REM R1 0.227, Rweak 0.025, Alpha 0.108, Orientation as input
REM Formula found by SHELXT: Cl10 N8 O6
CELL 0.71073 14.2142 14.3406 19.3048 97.833 93.512 99.176
ZERR 1 0.0008 0.0007 0.0009 0.002 0.002 0.002
LATT 1
SFAC C H Cl N O
UNIT 201 128 8 16 5
DELU 0.008 8
SIMU 0.008 8 2
L.S. 30
PLAN 6
SIZE 0.09 0.05 0.04
TEMP -173.15
CONF
list 4
MORE -1
BOND $H
fmap 2
acta
ABIN
EXTI 0.011273
OMIT -3 52
WGHT 0.030259 11.016822
FVAR 0.537787
REM
REM
REM
O1 5 0.631461 0.330244 0.309211 11.00000 0.02187 0.03963 =
0.02002 -0.00160 -0.00098 0.00582
O2 5 -0.145419 0.195122 0.112567 11.00000 0.01961 0.04931 =
0.02971 0.01130 0.00161 0.00340
N4 4 0.435186 0.289780 0.263215 11.00000 0.02183 0.02298 =
0.01755 0.00064 0.00148 0.00414
N5 4 0.047068 0.225410 0.165185 11.00000 0.01718 0.03210 =
0.02525 0.00540 0.00050 0.00246
N6 4 0.613208 0.470898 0.098942 11.00000 0.02755 0.02363 =
0.02827 0.00563 0.00197 0.00265
N8 4 0.779311 0.476925 0.086547 11.00000 0.02212 0.02678 =
0.02968 0.00658 0.00286 -0.00008
N7 4 0.726545 0.537732 0.195968 11.00000 0.02371 0.02989 =
0.03216 0.00550 0.00339 -0.00018
N2 4 0.464027 0.125334 0.490459 11.00000 0.04774 0.02371 =
0.02439 0.00396 -0.00838 -0.00115
N1 4 0.618854 0.099077 0.462381 11.00000 0.04152 0.02450 =
0.03875 0.01110 -0.01512 -0.00401
C37 1 0.145511 0.239976 0.191938 11.00000 0.01598 0.02437 =
0.02293 0.00288 0.00015 0.00445
C35 1 0.307780 0.221662 0.172699 11.00000 0.02057 0.01872 =
0.02036 0.00350 0.00230 0.00318
C77 1 0.329849 0.539169 0.345605 11.00000 0.02201 0.02189 =
0.02208 0.00002 -0.00229 0.00400
C34 1 0.369487 0.079156 0.106516 11.00000 0.02192 0.01838 =
0.02165 -0.00104 0.00212 0.00585
C36 1 0.211136 0.202954 0.150019 11.00000 0.02153 0.02163 =
0.02031 0.00086 0.00124 0.00369
AFIX 43
H36 2 0.189781 0.164933 0.105945 11.00000 -1.20000
AFIX 0
N3 4 0.585909 0.130832 0.581687 11.00000 0.06238 0.02356 =
0.03389 0.00888 -0.01798 -0.00576
C40 1 0.338117 0.271767 0.240079 11.00000 0.01831 0.02129 =
0.01991 0.00582 0.00130 0.00366
C76 1 0.281463 0.460296 0.370297 11.00000 0.01959 0.02401 =
0.01894 -0.00260 -0.00112 0.00338
C22 1 0.392559 0.016903 0.152074 11.00000 0.02460 0.02196 =
0.02539 0.00189 0.00506 0.00573
C59 1 0.464717 0.326858 0.333692 11.00000 0.02402 0.02180 =
0.01967 -0.00050 0.00011 0.00417
C65 1 0.297611 0.354476 0.359150 11.00000 0.02425 0.02265 =
0.01806 -0.00044 0.00078 0.00349
C39 1 0.270857 0.304223 0.283137 11.00000 0.02083 0.01782 =
0.02001 0.00240 0.00130 0.00200
C43 1 0.672082 0.289494 0.195003 11.00000 0.02076 0.02723 =
0.02703 0.00553 0.00306 0.00737
AFIX 43
H43 2 0.737462 0.308227 0.212003 11.00000 -1.20000
AFIX 0
C53 1 -0.117787 0.151054 0.167886 11.00000 0.02318 0.02792 =
0.02608 0.00192 0.00067 0.00473
C38 1 0.175209 0.290664 0.256939 11.00000 0.02203 0.02242 =
0.02465 0.00425 0.00454 0.00668
AFIX 43
H38 2 0.130137 0.316986 0.284615 11.00000 -1.20000
AFIX 0
C26 1 0.338933 0.044526 0.036111 11.00000 0.02574 0.02460 =
0.02178 -0.00034 0.00180 0.00506
C41 1 0.504590 0.273906 0.215908 11.00000 0.02309 0.01954 =
0.02242 0.00273 0.00268 0.00574
C72 1 0.212732 0.471322 0.418663 11.00000 0.02294 0.02828 =
0.02262 -0.00140 0.00225 0.00538
C33 1 0.377261 0.188213 0.121056 11.00000 0.02148 0.01978 =
0.01985 0.00210 0.00235 0.00483
C78 1 0.408353 0.533523 0.298042 11.00000 0.02407 0.01741 =
0.02617 0.00436 0.00086 0.00362
C45 1 0.551833 0.223744 0.100615 11.00000 0.02493 0.02178 =
0.02160 0.00238 0.00215 0.00749
AFIX 43
H45 2 0.535018 0.197241 0.052785 11.00000 -1.20000
AFIX 0
C44 1 0.646646 0.252427 0.124268 11.00000 0.02272 0.02672 =
0.02360 0.00471 0.00659 0.00844
AFIX 43
H44 2 0.694809 0.247089 0.092641 11.00000 -1.20000
AFIX 0
C87 1 0.664321 0.410331 -0.012505 11.00000 0.02776 0.02433 =
0.02439 0.00800 0.00374 0.00495
C31 1 0.346650 0.209550 0.047950 11.00000 0.01825 0.02639 =
0.01797 0.00260 0.00210 0.00367
C32 1 0.335397 0.295882 0.027509 11.00000 0.02508 0.02585 =
0.02346 0.00461 0.00197 0.00419
AFIX 43
H32 2 0.350948 0.353244 0.059957 11.00000 -1.20000
AFIX 0
C79 1 0.390309 0.491483 0.227962 11.00000 0.02396 0.02209 =
0.02668 0.00551 -0.00088 0.00158
AFIX 43
H79 2 0.326533 0.465993 0.209410 11.00000 -1.20000
AFIX 0
C47 1 0.021215 0.259322 0.103009 11.00000 0.02033 0.03064 =
0.02689 0.00399 0.00106 0.00623
C24 1 0.351614 -0.114414 0.054906 11.00000 0.03261 0.02316 =
0.03082 -0.00297 0.00368 0.00575
AFIX 43
H24 2 0.346123 -0.180578 0.037896 11.00000 -1.20000
AFIX 0
C19 1 0.428122 0.047800 0.226998 11.00000 0.02487 0.01827 =
0.02580 0.00434 0.00066 0.00608
C71 1 0.178894 0.379316 0.440955 11.00000 0.02783 0.02989 =
0.02506 -0.00156 0.00491 0.00388
C42 1 0.601268 0.298409 0.239475 11.00000 0.02161 0.02325 =
0.02069 0.00237 -0.00173 0.00538
C66 1 0.226993 0.310996 0.407191 11.00000 0.02362 0.02615 =
0.02198 0.00132 0.00263 0.00345
C84 1 0.636776 0.510471 0.166345 11.00000 0.02434 0.01892 =
0.03046 0.00624 0.00218 0.00068
C46 1 0.479408 0.233115 0.146286 11.00000 0.02182 0.01746 =
0.02149 0.00245 0.00246 0.00588
C64 1 0.401113 0.350014 0.382769 11.00000 0.02571 0.01746 =
0.02160 -0.00035 0.00030 0.00321
C88 1 0.570364 0.372035 -0.036859 11.00000 0.02467 0.02722 =
0.03203 0.00633 0.00358 0.00573
AFIX 43
H88 2 0.520694 0.377237 -0.006525 11.00000 -1.20000
AFIX 0
C80 1 0.464636 0.486632 0.185255 11.00000 0.02791 0.01992 =
0.02358 0.00182 0.00128 0.00285
AFIX 43
H80 2 0.451249 0.458743 0.137418 11.00000 -1.20000
AFIX 0
C54 1 -0.188449 0.095991 0.196918 11.00000 0.02250 0.02794 =
0.03453 0.00276 0.00176 0.00256
AFIX 43
H54 2 -0.253205 0.089977 0.178940 11.00000 -1.20000
AFIX 0
C60 1 0.562159 0.341221 0.355985 11.00000 0.02370 0.02347 =
0.02310 0.00144 0.00261 0.00687
C27 1 0.323930 0.125428 0.000041 11.00000 0.02898 0.03150 =
0.01750 0.00134 0.00114 0.00523
C58 1 -0.021689 0.164349 0.194066 11.00000 0.02122 0.02595 =
0.03030 0.00183 0.00103 0.00267
C23 1 0.382902 -0.080233 0.124701 11.00000 0.03063 0.02381 =
0.02807 0.00399 0.00385 0.00532
AFIX 43
H23 2 0.398192 -0.123890 0.154745 11.00000 -1.20000
AFIX 0
C74 1 0.236073 0.639170 0.414487 11.00000 0.02981 0.02774 =
0.02952 -0.00467 -0.00202 0.01017
AFIX 43
H74 2 0.220443 0.700560 0.428514 11.00000 -1.20000
AFIX 0
C75 1 0.306091 0.628750 0.368311 11.00000 0.02975 0.02297 =
0.02601 0.00128 -0.00332 0.00621
AFIX 43
H75 2 0.338542 0.683532 0.351785 11.00000 -1.20000
AFIX 0
C20 1 0.364430 0.053593 0.279116 11.00000 0.02353 0.02419 =
0.02634 0.00370 0.00221 0.00546
AFIX 43
H20 2 0.297561 0.043038 0.266322 11.00000 -1.20000
AFIX 0
C28 1 0.289220 0.127916 -0.068699 11.00000 0.04187 0.03536 =
0.01952 -0.00008 -0.00268 0.00659
AFIX 43
H28 2 0.273798 0.070835 -0.101446 11.00000 -1.20000
AFIX 0
C90 1 0.620522 0.319199 -0.149888 11.00000 0.03435 0.02800 =
0.02780 0.00800 0.00010 0.00708
AFIX 43
H90 2 0.605468 0.288572 -0.196980 11.00000 -1.20000
AFIX 0
C61 1 0.594835 0.368468 0.425383 11.00000 0.02337 0.03071 =
0.02482 -0.00039 -0.00404 0.00456
AFIX 43
H61 2 0.661085 0.375890 0.439682 11.00000 -1.20000
AFIX 0
C67 1 0.205419 0.216393 0.417767 11.00000 0.03095 0.02858 =
0.02711 0.00413 0.00568 0.00306
AFIX 43
H67 2 0.236653 0.169174 0.393986 11.00000 -1.20000
AFIX 0
C21 1 0.397907 0.074525 0.349014 11.00000 0.02897 0.02515 =
0.02496 0.00235 -0.00008 0.00795
AFIX 43
H21 2 0.353881 0.078160 0.383979 11.00000 -1.20000
AFIX 0
C86 1 0.687363 0.455661 0.061550 11.00000 0.02404 0.02688 =
0.02724 0.00829 0.00270 0.00267
C30 1 0.301133 0.297912 -0.040935 11.00000 0.02935 0.02953 =
0.02953 0.00900 0.00163 0.00645
AFIX 43
H30 2 0.293682 0.357191 -0.055456 11.00000 -1.20000
AFIX 0
C81 1 0.557627 0.521713 0.211270 11.00000 0.02723 0.01920 =
0.02813 0.00432 0.00314 0.00260
C25 1 0.328383 -0.052376 0.010001 11.00000 0.03514 0.02701 =
0.02117 -0.00367 0.00325 0.00430
AFIX 43
H25 2 0.305758 -0.075426 -0.037549 11.00000 -1.20000
AFIX 0
C63 1 0.434283 0.377256 0.453056 11.00000 0.02906 0.03253 =
0.02101 0.00168 0.00258 0.00437
AFIX 43
H63 2 0.390445 0.390675 0.486763 11.00000 -1.20000
AFIX 0
C89 1 0.548585 0.325900 -0.105764 11.00000 0.02690 0.02914 =
0.03177 0.00763 0.00145 0.00449
AFIX 43
H89 2 0.484282 0.299181 -0.122193 11.00000 -1.20000
AFIX 0
C85 1 0.794715 0.517515 0.154041 11.00000 0.02619 0.02534 =
0.02941 0.00577 0.00327 0.00028
C16 1 0.495589 0.090360 0.368754 11.00000 0.03135 0.02027 =
0.02695 0.00371 -0.00437 0.00315
C48 1 -0.074870 0.241357 0.076639 11.00000 0.02146 0.03631 =
0.03330 0.00759 0.00273 0.00558
C83 1 0.502704 0.572713 0.323364 11.00000 0.02860 0.02720 =
0.02639 -0.00029 0.00061 -0.00031
AFIX 43
H83 2 0.515957 0.604293 0.370328 11.00000 -1.20000
AFIX 0
C18 1 0.525826 0.064512 0.247112 11.00000 0.02759 0.02735 =
0.02931 0.00698 0.00178 0.00534
AFIX 43
H18 2 0.570012 0.061215 0.212240 11.00000 -1.20000
AFIX 0
C62 1 0.529367 0.385015 0.474378 11.00000 0.02870 0.03579 =
0.01966 -0.00147 -0.00354 0.00400
AFIX 43
H62 2 0.550591 0.401745 0.522768 11.00000 -1.20000
AFIX 0
C82 1 0.576778 0.566023 0.280889 11.00000 0.02625 0.02950 =
0.03041 0.00241 0.00060 -0.00318
AFIX 43
H82 2 0.640726 0.591540 0.299001 11.00000 -1.20000
AFIX 0
C73 1 0.188375 0.559819 0.440501 11.00000 0.02745 0.03042 =
0.02978 -0.00734 0.00281 0.00842
AFIX 43
H73 2 0.140583 0.566438 0.472275 11.00000 -1.20000
AFIX 0
C17 1 0.559533 0.085944 0.317516 11.00000 0.02762 0.02750 =
0.03531 0.00965 -0.00478 0.00016
AFIX 43
H17 2 0.626381 0.097562 0.330515 11.00000 -1.20000
AFIX 0
C29 1 0.277630 0.214565 -0.088401 11.00000 0.03551 0.04275 =
0.02009 0.00629 -0.00072 0.00718
AFIX 43
H29 2 0.253313 0.217073 -0.134935 11.00000 -1.20000
AFIX 0
C91 1 0.714667 0.356766 -0.126144 11.00000 0.03382 0.03480 =
0.03128 0.00938 0.00702 0.00827
AFIX 43
H91 2 0.764259 0.350841 -0.156451 11.00000 -1.20000
AFIX 0
C15 1 0.528051 0.106933 0.444441 11.00000 0.04060 0.01729 =
0.02980 0.00705 -0.00880 -0.00161
C52 1 0.085220 0.312413 0.066004 11.00000 0.02119 0.03843 =
0.03362 0.00793 0.00161 0.00536
AFIX 43
H52 2 0.150848 0.327176 0.082918 11.00000 -1.20000
AFIX 0
C94 1 0.966994 0.502141 0.152335 11.00000 0.02864 0.04353 =
0.03073 0.00599 -0.00050 -0.00161
AFIX 43
H94 2 0.953231 0.464786 0.107214 11.00000 -1.20000
AFIX 0
C57 1 0.000892 0.115045 0.248475 11.00000 0.02413 0.04329 =
0.04497 0.01881 -0.00035 0.00250
AFIX 43
H57 2 0.065636 0.120441 0.266295 11.00000 -1.20000
AFIX 0
C8 1 0.495594 0.137481 0.558261 11.00000 0.06181 0.01872 =
0.02579 0.00372 -0.01271 -0.00375
C92 1 0.735908 0.403038 -0.057857 11.00000 0.02824 0.03422 =
0.02933 0.00842 0.00388 0.00388
AFIX 43
H92 2 0.800248 0.430142 -0.041815 11.00000 -1.20000
AFIX 0
C49 1 -0.103927 0.270957 0.015803 11.00000 0.02286 0.05351 =
0.03776 0.01413 -0.00014 0.00769
AFIX 43
H49 2 -0.169354 0.255514 -0.001596 11.00000 -1.20000
AFIX 0
C93 1 0.894679 0.539694 0.185841 11.00000 0.02739 0.03214 =
0.02967 0.00521 0.00124 -0.00172
C70 1 0.110451 0.354929 0.487427 11.00000 0.03658 0.04182 =
0.03689 0.00111 0.01480 0.00349
AFIX 43
H70 2 0.078241 0.401732 0.510669 11.00000 -1.20000
AFIX 0
C1 1 0.643607 0.110495 0.531462 11.00000 0.05316 0.02223 =
0.04325 0.01217 -0.02484 -0.01034
C9 1 0.428407 0.158408 0.610511 11.00000 0.07664 0.02427 =
0.02023 0.00112 -0.00610 -0.00495
C95 1 1.059520 0.519066 0.184654 11.00000 0.02709 0.05353 =
0.04060 0.00436 -0.00038 0.00188
AFIX 43
H95 2 1.108442 0.492302 0.161775 11.00000 -1.20000
AFIX 0
C51 1 0.055798 0.344560 0.004822 11.00000 0.02776 0.05062 =
0.04187 0.01965 0.00793 0.01015
AFIX 43
H51 2 0.100993 0.381206 -0.019349 11.00000 -1.20000
AFIX 0
C55 1 -0.165871 0.049001 0.252425 11.00000 0.03073 0.04093 =
0.04498 0.01449 0.00220 -0.00367
AFIX 43
H55 2 -0.214626 0.011548 0.273142 11.00000 -1.20000
AFIX 0
C69 1 0.090986 0.260794 0.498589 11.00000 0.04450 0.04531 =
0.03863 0.00543 0.02116 0.00028
AFIX 43
H69 2 0.045418 0.242818 0.530428 11.00000 -1.20000
AFIX 0
C98 1 0.916223 0.595179 0.252156 11.00000 0.03017 0.04948 =
0.03813 -0.00103 0.00090 -0.00064
AFIX 43
H98 2 0.866963 0.620238 0.275804 11.00000 -1.20000
AFIX 0
C68 1 0.137313 0.192039 0.463768 11.00000 0.04301 0.03495 =
0.03673 0.00553 0.01212 0.00051
AFIX 43
H68 2 0.122137 0.127564 0.471575 11.00000 -1.20000
AFIX 0
C50 1 -0.039144 0.323179 -0.020769 11.00000 0.02723 0.06153 =
0.04248 0.02313 0.00155 0.01099
AFIX 43
H50 2 -0.059696 0.344056 -0.062927 11.00000 -1.20000
AFIX 0
C96 1 1.080751 0.574338 0.249577 11.00000 0.02835 0.06364 =
0.04019 0.00528 -0.00352 -0.00185
AFIX 43
H96 2 1.144122 0.585709 0.271333 11.00000 -1.20000
AFIX 0
C56 1 -0.070883 0.057906 0.276888 11.00000 0.03265 0.04988 =
0.05245 0.02633 0.00091 0.00007
AFIX 43
H56 2 -0.054309 0.024393 0.313779 11.00000 -1.20000
AFIX 0
C14 1 0.340014 0.182802 0.589552 11.00000 0.07992 0.04090 =
0.02204 0.00290 -0.00371 0.00192
AFIX 43
H14 2 0.324524 0.186016 0.541458 11.00000 -1.20000
AFIX 0
C10 1 0.449408 0.152805 0.681435 11.00000 0.09695 0.02884 =
0.02690 0.00362 -0.00951 -0.00142
AFIX 43
H10 2 0.508633 0.136454 0.696758 11.00000 -1.20000
AFIX 0
C2 1 0.741795 0.100177 0.553716 11.00000 0.05810 0.02883 =
0.06773 0.02263 -0.03414 -0.01490
C97 1 1.008795 0.613700 0.283416 11.00000 0.03718 0.06393 =
0.04005 -0.00307 -0.00280 -0.00142
AFIX 43
H97 2 1.023457 0.653030 0.327728 11.00000 -1.20000
AFIX 0
C6 1 0.803966 0.076502 0.503737 11.00000 0.05305 0.04159 =
0.08867 0.02913 -0.03105 -0.00257
AFIX 43
H6 2 0.781794 0.063584 0.455403 11.00000 -1.20000
AFIX 0
C13 1 0.275575 0.202105 0.637939 11.00000 0.09231 0.04752 =
0.02944 0.00322 0.00513 0.00356
AFIX 43
H13 2 0.216739 0.219886 0.623348 11.00000 -1.20000
AFIX 0
C11 1 0.382966 0.171341 0.729500 11.00000 0.11262 0.03824 =
0.02021 0.00258 -0.00213 -0.00303
AFIX 43
H11 2 0.397090 0.167309 0.777632 11.00000 -1.20000
AFIX 0
C12 1 0.296991 0.195460 0.707848 11.00000 0.10946 0.04409 =
0.02677 0.00265 0.01036 0.00218
AFIX 43
H12 2 0.252174 0.207594 0.741074 11.00000 -1.20000
AFIX 0
C3 1 0.774334 0.116166 0.624568 11.00000 0.06997 0.05099 =
0.07207 0.03506 -0.04330 -0.02369
AFIX 43
H3 2 0.731946 0.130909 0.659061 11.00000 -1.20000
AFIX 0
C7 1 0.898273 0.071674 0.524197 11.00000 0.05155 0.05602 =
0.11272 0.04503 -0.03326 -0.00751
AFIX 43
H7 2 0.940930 0.056270 0.490069 11.00000 -1.20000
AFIX 0
C5 1 0.929574 0.089632 0.595179 11.00000 0.05920 0.06589 =
0.11533 0.05539 -0.04556 -0.01806
AFIX 43
H5 2 0.994273 0.087277 0.609253 11.00000 -1.20000
AFIX 0
C4 1 0.868722 0.110643 0.645095 11.00000 0.07242 0.06694 =
0.09256 0.05127 -0.04721 -0.02479
AFIX 43
H4 2 0.890724 0.121394 0.693447 11.00000 -1.20000
AFIX 0
HKLF 4
END
Q1 1 0.25 0.145833 0.25 11 0.05 0.52
Q5 1 0.395833 0.3125 -0.138889 11 0.05 0.43
Q3 1 0.041667 0.1875 -0.194444 11 0.05 0.44
Q4 1 0.395833 0.270833 0.333333 11 0.05 0.44
Q2 1 0.1875 0.75 0.597222 11 0.05 0.47
Q6 1 0.4375 0.416667 0.111111 11 0.05 0.42
REM The information below was added by Olex2.
REM
REM R1 = 0.0830 for 11025 Fo > 4sig(Fo) and 0.1103 for all 15041 data
REM 974 parameters refined using 1456 restraints
REM Highest difference peak 0.5164, deepest hole -0.4148
REM Mean Shift 0.0001, Max Shift -0.0005.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1103
REM R1_gt = 0.0830
REM wR_ref = 0.1942
REM GOOF = 1.0895
REM Shift_max = -0.0005
REM Shift_mean = 0.0001
REM Reflections_all = 15041
REM Reflections_gt = 11025
REM Parameters = 974
REM Hole = -0.4148
REM Peak = 0.5164
REM Flack = n/a
;
_cod_data_source_file d4mh00400k2.cif
_cod_data_source_block 2trz_0m
_cod_depositor_comments 'Adding full bibliography for 1571729.cif.'
_cod_database_code 1571729
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2. Rigid bond restraints
All non-hydrogen atoms
with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 8
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 8 within 2A
4.a Aromatic/amide H refined with riding coordinates:
C36(H36), C43(H43), C38(H38), C45(H45), C44(H44), C32(H32), C79(H79),
C24(H24), C88(H88), C80(H80), C54(H54), C23(H23), C74(H74), C75(H75), C20(H20),
C28(H28), C90(H90), C61(H61), C67(H67), C21(H21), C30(H30), C25(H25),
C63(H63), C89(H89), C83(H83), C18(H18), C62(H62), C82(H82), C73(H73), C17(H17),
C29(H29), C91(H91), C52(H52), C94(H94), C57(H57), C92(H92), C49(H49),
C70(H70), C95(H95), C51(H51), C55(H55), C69(H69), C98(H98), C68(H68), C50(H50),
C96(H96), C56(H56), C14(H14), C10(H10), C97(H97), C6(H6), C13(H13), C11(H11),
C12(H12), C3(H3), C7(H7), C5(H5), C4(H4)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 181 electrons were
found in a volume of 624\%A^3^ in 2 voids per unit cell.
This is consistent with the presence of 2[CH2Cl2], 1[CH4O], 2[CH2Cl2] per Formula Unit
which account for 186 electrons per unit cell.
;
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_fab_file
;
-17 -2 1 -1.2689 0.0004
-17 -2 2 -3.5058 -0.0031
-17 -2 3 -2.3874 0.0004
-17 -2 4 -1.0886 0.0000
-17 -2 5 1.5875 -0.0009
-17 -1 1 0.0264 0.0000
-17 -1 2 -1.1674 0.0083
-17 -1 3 -2.9933 -0.0034
-17 -1 4 -3.6322 -0.0036
-17 -1 5 1.1289 0.0014
-17 -1 6 1.7330 0.0036
-17 -1 7 1.6609 0.0007
-17 0 1 0.1212 0.0089
-17 0 2 1.2557 0.0001
-17 0 3 -1.9050 -0.0002
-17 0 4 -2.4609 0.0033
-17 0 5 -1.8478 0.0003
-17 0 6 -0.9534 0.0007
-17 0 7 2.7373 0.0015
-17 0 8 1.4856 0.0017
-17 1 1 -1.1499 -0.0006
-17 1 2 0.8956 -0.0020
-17 1 3 -0.0414 0.0062
-17 1 4 0.5564 0.0008
-17 1 5 -3.2748 -0.0020
-17 1 6 -2.8707 0.0032
-17 1 7 2.0030 0.0040
-17 1 8 -0.9246 0.0002
-17 2 1 0.3443 -0.0019
-17 2 2 -3.3693 0.0023
-17 2 3 2.1314 -0.0003
-17 2 4 0.4987 -0.0029
-17 2 5 -2.7749 0.0027
-17 2 6 1.1310 0.0002
-17 2 7 -3.7149 0.0016
-17 2 8 0.1600 0.0024
-17 3 1 0.3626 0.0010
-17 3 2 0.3843 0.0029
-17 3 3 -1.6424 -0.0037
-17 3 4 -0.9612 0.0011
-17 3 5 1.5501 -0.0005
-17 3 6 -1.5430 -0.0010
-17 3 7 -1.0286 -0.0008
-17 3 8 0.6441 -0.0021
-17 4 1 3.2795 0.0030
-17 4 2 0.8797 -0.0006
-17 4 3 0.3363 0.0012
-17 4 4 -1.1633 -0.0003
-17 4 5 -0.3860 -0.0011
-17 4 6 -0.9522 -0.0011
-17 4 7 0.6221 -0.0032
-17 4 8 0.8467 0.0012
-17 5 1 -2.0878 0.0004
-17 5 2 3.6535 0.0032
-17 5 3 2.1151 -0.0003
-17 5 4 0.3044 -0.0014
-17 5 5 -1.2912 -0.0012
-17 5 6 -1.5110 -0.0007
-17 5 7 1.0850 -0.0009
-17 6 1 -0.5597 0.0019
-17 6 2 0.2107 -0.0018
-17 6 3 1.1115 0.0020
-17 6 4 2.9064 0.0001
-17 6 5 -1.0645 -0.0012
-17 6 6 -0.5600 -0.0015
-17 7 1 -0.3822 -0.0044
-17 7 2 -3.8752 -0.0021
-17 7 3 1.1660 0.0001
-17 7 4 0.8409 0.0024
-17 8 1 -0.8078 -0.0038
-16 -5 1 -3.0297 0.0039
-16 -5 2 -1.3790 0.0039
-16 -5 3 2.2669 -0.0018
-16 -5 4 -0.7601 0.0010
-16 -5 5 -2.9299 0.0015
-16 -4 1 -5.6701 0.0041
-16 -4 2 -2.7415 -0.0004
-16 -4 3 1.3051 0.0021
-16 -4 4 1.6656 0.0019
-16 -4 5 0.2832 -0.0026
-16 -4 6 -2.4990 0.0016
-16 -4 7 -1.9802 0.0017
-16 -4 8 0.4222 -0.0001
-16 -3 1 -5.1517 -0.0058
-16 -3 2 -6.4025 -0.0016
-16 -3 3 -2.5015 0.0028
-16 -3 4 3.8714 -0.0026
-16 -3 5 3.7722 0.0018
-16 -3 6 -1.6789 0.0017
-16 -3 7 0.0043 -0.0027
-16 -3 8 -3.9246 -0.0001
-16 -3 9 -1.0947 0.0007
-16 -2 1 -3.2700 -0.0023
-16 -2 2 -5.9463 -0.0051
-16 -2 3 -5.5672 -0.0021
-16 -2 4 0.6481 0.0008
-16 -2 5 3.0307 0.0002
-16 -2 6 5.4807 -0.0016
-16 -2 7 -0.1557 0.0003
-16 -2 8 -3.8662 0.0000
-16 -2 9 -1.2034 -0.0029
-16 -2 10 -2.3306 0.0002
-16 -1 1 2.1859 -0.0028
-16 -1 2 -3.5130 0.0035
-16 -1 3 -5.1986 -0.0013
-16 -1 4 -4.8381 -0.0050
-16 -1 5 0.7865 0.0002
-16 -1 6 6.6226 0.0016
-16 -1 7 1.1772 0.0006
-16 -1 8 1.5508 -0.0042
-16 -1 9 -3.1975 -0.0010
-16 -1 10 -4.1333 -0.0004
-16 -1 11 2.1330 -0.0012
-16 0 1 0.0194 0.0090
-16 0 2 0.7560 0.0028
-16 0 3 -1.9107 -0.0041
-16 0 4 -6.7073 0.0027
-16 0 5 -1.4096 0.0016
-16 0 6 0.2463 0.0009
-16 0 7 4.2183 -0.0027
-16 0 8 4.2493 -0.0005
-16 0 9 -3.7347 -0.0006
-16 0 10 -0.1058 -0.0012
-16 0 11 -3.4854 -0.0014
-16 1 1 -2.9180 0.0020
-16 1 2 0.6226 -0.0012
-16 1 3 -0.3207 0.0027
-16 1 4 -2.4888 0.0025
-16 1 5 -3.0320 0.0004
-16 1 6 -4.6047 0.0009
-16 1 7 3.8138 0.0024
-16 1 8 1.7797 -0.0010
-16 1 9 1.1291 -0.0009
-16 1 10 -0.1460 -0.0020
-16 1 11 -3.1633 0.0006
-16 2 1 -2.1531 0.0016
-16 2 2 -2.6892 -0.0007
-16 2 3 -2.2476 0.0022
-16 2 4 2.2302 -0.0022
-16 2 5 -5.3217 0.0009
-16 2 6 -1.1960 0.0017
-16 2 7 0.3704 0.0007
-16 2 8 -2.3841 0.0025
-16 2 9 5.4301 -0.0039
-16 2 10 -1.2850 0.0009
-16 2 11 -1.5935 0.0019
-16 3 1 0.6695 -0.0041
-16 3 2 -2.1399 0.0030
-16 3 3 -2.4170 -0.0010
-16 3 4 -3.3172 -0.0009
-16 3 5 -0.6966 0.0004
-16 3 6 0.6345 -0.0014
-16 3 7 -3.3597 0.0014
-16 3 8 2.4920 -0.0034
-16 3 9 -0.1556 0.0023
-16 3 10 -0.1103 0.0015
-16 3 11 1.7887 -0.0035
-16 4 1 5.4316 0.0021
-16 4 2 -0.3669 -0.0016
-16 4 3 -0.9954 -0.0019
-16 4 4 -3.3480 0.0022
-16 4 5 -2.5671 -0.0008
-16 4 6 -0.6981 -0.0014
-16 4 7 0.3339 -0.0036
-16 4 8 2.1382 0.0019
-16 4 9 -1.8514 0.0015
-16 4 10 2.0969 -0.0048
-16 4 11 -0.3591 0.0010
-16 5 1 -2.3440 -0.0006
-16 5 2 3.3883 0.0022
-16 5 3 3.0256 0.0002
-16 5 4 -2.9849 -0.0023
-16 5 5 -2.2319 -0.0015
-16 5 6 -3.8718 -0.0005
-16 5 7 2.5409 0.0001
-16 5 8 0.0327 -0.0001
-16 5 9 0.8996 -0.0013
-16 5 10 0.2957 0.0000
-16 6 1 -4.5560 0.0066
-16 6 2 2.5953 0.0003
-16 6 3 0.3894 -0.0006
-16 6 4 1.8826 0.0001
-16 6 5 -2.5693 -0.0015
-16 6 6 -1.8131 -0.0002
-16 6 7 -1.0482 -0.0012
-16 6 8 0.0652 -0.0008
-16 6 9 1.8654 0.0005
-16 6 10 -1.6970 0.0036
-16 7 1 1.1005 -0.0086
-16 7 2 -4.8587 -0.0013
-16 7 3 -0.7512 0.0028
-16 7 4 1.9013 0.0003
-16 7 5 -0.2999 0.0007
-16 7 6 -0.6602 -0.0022
-16 7 7 -2.2929 -0.0008
-16 7 8 0.7664 0.0007
-16 7 9 -0.0386 0.0024
-16 8 1 -0.0166 -0.0035
-16 8 2 -3.3425 -0.0057
-16 8 3 -0.5473 0.0007
-16 8 4 -1.7409 0.0016
-16 8 5 -0.1356 -0.0023
-16 8 6 0.0135 -0.0003
-16 8 7 0.2637 0.0026
-16 9 1 -1.7643 -0.0005
-16 9 2 2.9702 0.0007
-16 9 3 -1.1948 -0.0001
-16 9 4 -2.8934 -0.0031
-16 9 5 -0.4399 0.0006
-16 10 1 0.3425 0.0047
-16 10 2 1.3183 0.0049
-16 10 3 -0.1259 -0.0007
-15 -7 1 -0.2297 -0.0026
-15 -7 2 1.6835 -0.0010
-15 -7 3 -0.4726 0.0020
-15 -7 4 -3.6245 -0.0008
-15 -7 5 1.6161 0.0017
-15 -6 1 0.8974 -0.0017
-15 -6 2 3.6368 -0.0007
-15 -6 3 -1.0609 0.0001
-15 -6 4 -2.5178 0.0012
-15 -6 5 -1.6586 0.0018
-15 -6 6 -0.6201 -0.0017
-15 -6 7 4.0042 0.0004
-15 -6 8 -0.2423 -0.0007
-15 -6 9 -1.7017 -0.0012
-15 -5 1 -3.5638 0.0033
-15 -5 2 1.6657 0.0058
-15 -5 3 3.8883 -0.0039
-15 -5 4 0.3917 0.0001
-15 -5 5 -6.1346 0.0018
-15 -5 6 -1.0990 0.0016
-15 -5 7 0.6346 -0.0002
-15 -5 8 0.2987 -0.0012
-15 -5 9 2.9623 0.0008
-15 -5 10 -2.3895 0.0003
-15 -4 1 -6.9927 0.0057
-15 -4 2 -2.3547 0.0033
-15 -4 3 4.7103 0.0001
-15 -4 4 4.1229 0.0009
-15 -4 5 -1.4089 -0.0009
-15 -4 6 -3.9554 0.0001
-15 -4 7 -5.8321 0.0013
-15 -4 8 1.7020 0.0000
-15 -4 9 0.6570 0.0007
-15 -4 10 1.6376 -0.0007
-15 -4 11 0.3326 -0.0004
-15 -4 12 -2.6396 0.0019
-15 -3 1 -6.8274 -0.0019
-15 -3 2 -7.7252 -0.0015
-15 -3 3 0.6040 0.0031
-15 -3 4 4.9753 -0.0004
-15 -3 5 6.5140 -0.0006
-15 -3 6 -3.6915 0.0018
-15 -3 7 -4.6029 -0.0018
-15 -3 8 -4.1629 -0.0010
-15 -3 9 -3.4825 0.0011
-15 -3 10 5.4382 -0.0003
-15 -3 11 0.3977 0.0017
-15 -3 12 -0.0531 -0.0012
-15 -2 1 -5.5069 -0.0052
-15 -2 2 -6.2293 -0.0045
-15 -2 3 -5.5162 -0.0009
-15 -2 4 2.5596 0.0004
-15 -2 5 6.2862 0.0005
-15 -2 6 3.5365 -0.0015
-15 -2 7 -0.2361 -0.0009
-15 -2 8 -9.4003 0.0004
-15 -2 9 -2.3029 -0.0014
-15 -2 10 -0.5694 -0.0003
-15 -2 11 2.3211 -0.0007
-15 -2 12 3.3090 -0.0007
-15 -2 13 -2.3471 0.0039
-15 -1 1 -0.0696 -0.0022
-15 -1 2 -2.3990 -0.0030
-15 -1 3 -7.4649 0.0015
-15 -1 4 -1.8024 -0.0025
-15 -1 5 1.2036 -0.0018
-15 -1 6 7.8493 -0.0007
-15 -1 7 1.6344 0.0009
-15 -1 8 -4.2302 -0.0017
-15 -1 9 -2.7705 -0.0015
-15 -1 10 -6.0395 0.0001
-15 -1 11 3.1517 -0.0009
-15 -1 12 1.2877 0.0002
-15 -1 13 0.6163 -0.0015
-15 0 1 0.7016 0.0028
-15 0 2 -2.9235 0.0039
-15 0 3 -1.3393 -0.0039
-15 0 4 -6.4205 0.0014
-15 0 5 -2.2230 0.0007
-15 0 6 5.0962 0.0006
-15 0 7 0.8913 -0.0035
-15 0 8 4.4437 -0.0016
-15 0 9 -6.1522 0.0013
-15 0 10 -2.9305 0.0006
-15 0 11 -0.7534 -0.0015
-15 0 12 -0.7943 -0.0011
-15 0 13 3.3166 -0.0000
-15 0 14 -2.1006 0.0005
-15 1 1 -3.4635 0.0037
-15 1 2 -2.4272 -0.0004
-15 1 3 -0.2024 0.0001
-15 1 4 -5.0516 0.0011
-15 1 5 -1.9129 0.0034
-15 1 6 -2.3905 -0.0019
-15 1 7 3.0291 -0.0014
-15 1 8 2.6439 0.0001
-15 1 9 -2.3288 0.0005
-15 1 10 -0.5860 -0.0013
-15 1 11 -3.9359 0.0003
-15 1 12 -0.0815 0.0007
-15 1 13 -0.3029 -0.0003
-15 1 14 0.8884 -0.0004
-15 2 1 -6.1994 0.0025
-15 2 2 -1.6641 0.0015
-15 2 3 -4.2234 -0.0000
-15 2 4 -1.4219 0.0004
-15 2 5 -1.5722 -0.0010
-15 2 6 -5.0270 0.0006
-15 2 7 4.7122 -0.0002
-15 2 8 -2.3371 0.0010
-15 2 9 1.6298 -0.0022
-15 2 10 0.2270 -0.0007
-15 2 11 -4.9456 0.0027
-15 2 12 0.6949 -0.0004
-15 2 13 -1.1592 -0.0007
-15 2 14 -0.3860 -0.0003
-15 3 1 -0.5207 -0.0034
-15 3 2 -2.9479 -0.0014
-15 3 3 -5.0407 0.0034
-15 3 4 -2.1636 -0.0016
-15 3 5 -4.5906 -0.0009
-15 3 6 2.9297 -0.0009
-15 3 7 -1.7125 0.0015
-15 3 8 0.0554 -0.0022
-15 3 9 3.0305 -0.0020
-15 3 10 -4.9340 0.0032
-15 3 11 2.6062 -0.0011
-15 3 12 -2.9381 -0.0003
-15 3 13 -1.5112 0.0006
-15 4 1 3.7812 -0.0027
-15 4 2 -1.2388 -0.0011
-15 4 3 -4.1838 -0.0026
-15 4 4 -3.7014 0.0016
-15 4 5 -3.3803 0.0005
-15 4 6 -0.1783 -0.0012
-15 4 7 -0.3693 -0.0020
-15 4 8 3.8544 -0.0001
-15 4 9 -2.7561 0.0027
-15 4 10 0.5061 -0.0032
-15 4 11 -0.0531 -0.0009
-15 4 12 -2.7814 0.0024
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15 -8 8 0.9915 0.0029
15 -8 9 0.4041 0.0010
15 -8 10 0.6788 0.0004
15 -7 0 -4.2422 0.0020
15 -7 1 3.9023 0.0101
15 -7 2 -2.3985 -0.0053
15 -7 3 -3.6565 0.0001
15 -7 4 -1.2288 0.0005
15 -7 5 -0.8751 0.0011
15 -7 6 1.2080 -0.0033
15 -7 7 0.0705 0.0001
15 -7 8 -1.0491 0.0026
15 -7 9 0.5394 -0.0021
15 -7 10 -0.4777 0.0005
15 -6 0 0.5422 0.0109
15 -6 1 -0.8215 -0.0014
15 -6 2 -2.7119 0.0041
15 -6 3 2.4577 0.0013
15 -6 4 -5.1317 0.0001
15 -6 5 -1.9896 -0.0007
15 -6 6 -0.9682 0.0004
15 -6 7 0.3150 0.0019
15 -6 8 2.5365 -0.0033
15 -6 9 -2.3203 0.0003
15 -6 10 -0.5778 0.0009
15 -6 11 -0.9089 -0.0029
15 -5 0 0.4613 -0.0058
15 -5 1 -6.4482 0.0009
15 -5 2 1.9807 0.0008
15 -5 3 -1.7553 0.0009
15 -5 4 0.0842 0.0019
15 -5 5 -2.0872 0.0002
15 -5 6 -5.6013 0.0007
15 -5 7 0.4895 -0.0006
15 -5 8 -0.0548 0.0013
15 -5 9 2.2768 0.0018
15 -5 10 -1.5676 -0.0046
15 -5 11 -1.5154 -0.0015
15 -4 0 -1.7606 -0.0019
15 -4 1 0.8826 -0.0061
15 -4 2 -3.6577 0.0001
15 -4 3 -4.1921 -0.0007
15 -4 4 2.8664 -0.0016
15 -4 5 -0.0235 0.0007
15 -4 6 -2.6978 0.0003
15 -4 7 -5.6945 -0.0003
15 -4 8 -0.2610 0.0022
15 -4 9 1.3703 -0.0000
15 -4 10 1.0946 -0.0005
15 -4 11 -0.9701 -0.0016
15 -3 0 0.8104 -0.0026
15 -3 1 4.2019 0.0036
15 -3 2 -3.3215 -0.0025
15 -3 3 -4.4513 -0.0040
15 -3 4 -1.7339 0.0004
15 -3 5 0.6014 -0.0007
15 -3 6 2.0494 -0.0014
15 -3 7 -3.2717 -0.0003
15 -3 8 -4.1008 -0.0010
15 -3 9 -0.4130 0.0012
15 -3 10 1.0772 0.0026
15 -3 11 0.7525 -0.0031
15 -2 0 1.2273 0.0049
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15 -2 3 -0.0249 0.0026
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15 -2 7 1.4419 -0.0018
15 -2 8 -2.3852 -0.0006
15 -2 9 -2.5766 0.0004
15 -2 10 0.0541 -0.0011
15 -2 11 0.1253 0.0032
15 -1 0 -1.9780 -0.0010
15 -1 1 -1.1742 0.0017
15 -1 2 4.6582 0.0006
15 -1 3 -1.0138 0.0003
15 -1 4 -2.3914 0.0020
15 -1 5 -4.2706 0.0005
15 -1 6 -1.0527 -0.0012
15 -1 7 2.9205 0.0022
15 -1 8 1.3784 0.0004
15 -1 9 0.0423 -0.0026
15 -1 10 -3.0156 0.0006
15 -1 11 0.4427 0.0019
15 0 0 -2.0908 -0.0009
15 0 1 -2.2440 -0.0025
15 0 2 1.5535 0.0023
15 0 3 0.1942 0.0005
15 0 4 1.9495 0.0002
15 0 5 -4.6328 -0.0004
15 0 6 -2.7780 0.0018
15 0 7 0.7161 0.0003
15 0 8 3.6533 0.0014
15 0 9 0.8923 0.0016
15 0 10 0.1283 0.0000
15 1 0 -1.9514 -0.0064
15 1 1 2.4715 -0.0016
15 1 2 -3.7720 0.0005
15 1 3 2.3728 0.0007
15 1 4 -0.8062 -0.0001
15 1 5 -0.9771 0.0010
15 1 6 -1.0497 -0.0005
15 1 7 -3.8224 -0.0009
15 1 8 3.0051 0.0015
15 1 9 2.0947 0.0021
15 1 10 1.1553 0.0014
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15 2 1 -0.2122 -0.0019
15 2 2 -0.5980 -0.0003
15 2 3 -1.4828 -0.0004
15 2 4 -1.4932 0.0002
15 2 5 2.3746 0.0019
15 2 6 -4.3032 -0.0010
15 2 7 0.6091 -0.0011
15 2 8 -2.9110 -0.0007
15 2 9 1.7589 0.0019
15 3 0 -2.0882 0.0053
15 3 1 -0.9576 0.0049
15 3 2 2.2477 -0.0023
15 3 3 -3.3318 0.0004
15 3 4 -1.2848 0.0022
15 3 5 -1.2643 -0.0014
15 3 6 0.4168 0.0010
15 3 7 -2.0510 -0.0002
15 3 8 -1.1076 -0.0026
15 4 0 -7.8517 0.0064
15 4 1 0.8550 0.0032
15 4 2 0.4062 0.0015
15 4 3 -1.7235 0.0031
15 4 4 -0.7449 0.0005
15 4 5 -3.5070 0.0018
15 4 6 0.7143 0.0004
15 4 7 -0.4925 -0.0021
15 5 0 -5.3724 -0.0007
15 5 1 -3.7861 -0.0027
15 5 2 -0.7736 0.0035
15 5 3 1.8607 0.0014
15 5 4 -2.6108 0.0028
15 5 5 -0.2132 0.0011
15 6 0 -3.6311 -0.0069
15 6 1 -3.0700 -0.0011
15 6 2 -1.5910 -0.0000
15 6 3 0.0738 -0.0004
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16 -10 1 1.1336 0.0016
16 -10 2 -1.9026 0.0006
16 -10 3 0.2964 -0.0007
16 -9 0 0.7997 -0.0058
16 -9 1 -2.0624 -0.0021
16 -9 2 -1.7018 0.0015
16 -9 3 -0.0348 0.0002
16 -9 4 -1.4516 -0.0006
16 -9 5 0.6314 -0.0011
16 -8 0 2.5191 0.0017
16 -8 1 -2.9458 -0.0041
16 -8 2 -0.7105 -0.0016
16 -8 3 -1.8586 0.0017
16 -8 4 -0.4606 -0.0001
16 -8 5 -0.7719 -0.0022
16 -8 6 0.1759 0.0012
16 -8 7 0.4495 0.0002
16 -7 0 -2.8506 0.0001
16 -7 1 0.8326 0.0040
16 -7 2 0.7168 -0.0008
16 -7 3 -4.0448 -0.0000
16 -7 4 -0.7317 -0.0008
16 -7 5 -0.9116 0.0012
16 -7 6 0.0520 -0.0001
16 -7 7 0.5099 -0.0028
16 -7 8 -0.0001 0.0050
16 -6 0 -3.5161 0.0081
16 -6 1 2.9040 0.0025
16 -6 2 -3.1977 0.0005
16 -6 3 1.2473 0.0003
16 -6 4 -2.2985 0.0010
16 -6 5 -3.1003 0.0013
16 -6 6 0.0352 -0.0022
16 -6 7 -0.6475 0.0047
16 -6 8 1.8883 -0.0011
16 -5 0 1.4258 -0.0035
16 -5 1 -5.2896 0.0002
16 -5 2 -0.2913 0.0000
16 -5 3 1.4948 0.0013
16 -5 4 -2.1050 0.0011
16 -5 5 -0.7191 -0.0011
16 -5 6 -4.3992 0.0023
16 -5 7 0.4305 0.0013
16 -5 8 -0.1732 0.0008
16 -5 9 0.9277 0.0023
16 -4 0 -0.2236 0.0010
16 -4 1 -2.1768 -0.0052
16 -4 2 -1.0481 -0.0003
16 -4 3 -3.9095 0.0008
16 -4 4 1.6621 -0.0013
16 -4 5 -0.1053 -0.0007
16 -4 6 -2.1503 -0.0001
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16 -4 8 0.1085 0.0030
16 -4 9 0.6935 0.0014
16 -3 0 2.4088 -0.0036
16 -3 1 2.4772 -0.0002
16 -3 2 -1.8740 0.0026
16 -3 3 -4.5833 -0.0034
16 -3 4 -0.2907 -0.0003
16 -3 5 0.1749 0.0003
16 -3 6 -0.6122 -0.0018
16 -3 7 -1.3546 -0.0004
16 -3 8 -2.5555 0.0010
16 -3 9 -0.2585 0.0005
16 -2 0 -0.7448 0.0002
16 -2 1 4.0927 0.0031
16 -2 2 -0.9056 -0.0031
16 -2 3 0.5711 0.0018
16 -2 4 -3.9434 0.0017
16 -2 5 -1.9846 -0.0013
16 -2 6 2.1405 0.0003
16 -2 7 -1.0886 -0.0007
16 -2 8 -0.4301 -0.0016
16 -2 9 -1.8964 0.0019
16 -1 0 -0.9415 -0.0009
16 -1 1 -1.5833 0.0023
16 -1 2 2.4801 0.0006
16 -1 3 1.0819 0.0006
16 -1 4 -2.2931 -0.0001
16 -1 5 -0.2345 0.0013
16 -1 6 -2.1297 0.0001
16 -1 7 2.6229 0.0000
16 -1 8 -1.1187 0.0021
16 0 0 0.1683 0.0036
16 0 1 -2.8102 -0.0001
16 0 2 0.1721 0.0025
16 0 3 -0.5583 0.0013
16 0 4 2.0705 -0.0001
16 0 5 -1.0205 -0.0006
16 0 6 -0.6832 -0.0001
16 0 7 -0.3666 0.0017
16 0 8 1.7531 0.0012
16 1 0 -0.6313 -0.0070
16 1 1 0.9235 -0.0013
16 1 2 -2.7277 0.0037
16 1 3 -1.6870 0.0022
16 1 4 2.3113 0.0007
16 1 5 -1.8059 0.0004
16 1 6 1.5070 -0.0004
16 1 7 -1.4297 -0.0007
16 2 0 1.7200 -0.0013
16 2 1 1.1867 -0.0042
16 2 2 -2.9298 0.0017
16 2 3 0.2286 0.0024
16 2 4 -4.1020 0.0006
16 2 5 3.1397 0.0019
16 2 6 -1.4038 0.0004
16 3 0 -0.5694 0.0001
16 3 1 -0.3285 0.0042
16 3 2 1.0137 -0.0009
16 3 3 -3.0490 -0.0008
16 3 4 -1.0236 0.0042
16 4 0 -3.6165 0.0062
16 4 1 0.0063 0.0038
16 4 2 1.1038 -0.0011
16 4 3 -1.8118 0.0046
17 -8 0 1.4682 -0.0025
17 -7 0 1.7523 0.0019
17 -7 1 -2.1118 -0.0005
17 -7 2 1.3258 -0.0010
17 -7 3 -1.9298 0.0026
17 -6 0 -3.9853 0.0013
17 -6 1 3.4176 0.0019
17 -6 2 -1.4798 0.0014
17 -6 3 -1.2456 -0.0012
17 -6 4 0.5206 -0.0013
17 -5 0 0.4904 -0.0008
17 -5 1 -1.1251 0.0011
17 -5 2 -1.9265 -0.0021
17 -5 3 1.5456 -0.0001
17 -5 4 -1.7002 0.0017
17 -5 5 -0.3902 -0.0025
17 -4 0 0.9343 0.0016
17 -4 1 -2.4322 -0.0028
17 -4 2 0.3196 -0.0001
17 -4 3 -1.7407 0.0011
17 -4 4 -1.0584 -0.0024
17 -4 5 -0.0338 -0.0003
17 -3 0 2.2951 -0.0005
17 -3 1 1.0890 -0.0013
17 -3 2 -0.4557 0.0030
17 -3 3 -2.0076 -0.0005
17 -3 4 -0.8959 -0.0010
17 -3 5 -0.5250 -0.0003
17 -2 0 0.0992 -0.0028
17 -2 1 1.8064 0.0023
17 -2 2 0.7843 0.0003
17 -2 3 -0.4948 -0.0015
17 -2 4 0.6246 0.0031
17 -2 5 -2.9587 -0.0003
17 -1 0 -0.7956 -0.0007
17 -1 1 0.4558 0.0028
17 -1 2 -0.3001 -0.0014
17 -1 3 3.1589 0.0013
17 -1 4 -1.3636 -0.0006
17 0 0 -0.2410 0.0039
17 0 1 -1.3502 0.0031
17 0 2 0.3454 0.0016
17 0 3 -0.1892 0.0003
17 0 4 1.8291 -0.0016
17 1 0 0.3333 -0.0015
17 1 1 -1.0303 -0.0007
17 1 2 -0.2914 0.0041
17 2 0 -0.4885 -0.0020
0 0 0 0.0 0.0
;
_iucr_refine_fcf_details
;
data_2trz_0m_CCDC1
_computing_structure_refinement 'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_shelx_refln_list_code 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_Int_Tables_number 2
_cell_length_a 14.2142(8)
_cell_length_b 14.3406(7)
_cell_length_c 19.3048(9)
_cell_angle_alpha 97.833(2)
_cell_angle_beta 93.512(2)
_cell_angle_gamma 99.176(2)
_cell_volume 3834.6(3)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_weight
_refln_observed_status
-17 -1 1 0.330 47.204 18.387 133.656 o
-17 -1 2 406.867 522.208 75.542 8.030 o
-17 -1 3 15.162 44.031 18.497 127.743 o
-17 -1 4 42.836 51.629 19.440 104.043 o
-17 0 1 319.853 249.763 34.304 24.613 o
-17 0 2 80.920 146.667 28.592 44.776 o
-17 0 3 20.167 88.070 25.359 67.809 o
-17 0 4 9.620 -18.848 24.070 114.019 o
-17 0 5 46.140 48.290 48.299 26.230 o
-17 0 6 148.383 188.103 36.945 28.841 o
-17 1 1 299.509 408.694 109.640 4.829 o
-17 1 2 12.271 46.495 25.221 82.161 o
-17 1 4 159.225 129.798 92.635 7.282 o
-17 1 5 65.033 120.546 45.102 26.161 o
-17 1 6 243.055 264.024 64.122 12.213 o
-17 1 7 59.208 24.529 39.356 38.779 o
-17 2 1 10.124 -41.122 21.616 139.930 o
-17 2 2 135.638 148.681 61.695 14.743 o
-17 2 3 41.987 194.603 86.792 8.201 o
-17 2 4 20.349 3.233 62.639 17.185 o
-17 2 5 3.321 -19.744 62.224 17.624 o
-17 2 6 1.694 -16.235 33.743 59.851 o
-17 2 7 43.109 51.738 37.909 39.814 o
-17 3 1 219.954 249.624 62.948 12.788 o
-17 3 2 27.223 56.862 38.286 39.489 o
-17 3 3 4.674 1.754 34.225 57.563 o
-17 3 4 45.112 37.634 43.242 32.520 o
-17 3 6 71.711 75.480 53.772 20.602 o
-17 3 7 38.526 57.620 40.282 35.707 o
-17 4 1 183.102 198.496 55.233 16.406 o
-17 4 2 4.862 68.140 40.416 36.110 o
-17 4 3 23.328 56.242 34.708 46.838 o
-17 4 4 37.018 114.827 46.990 25.255 o
-17 4 5 4.714 -37.906 53.006 24.246 o
-17 4 6 6.977 24.181 62.362 17.124 o
-17 5 1 7.244 -69.070 24.732 109.051 o
-17 5 2 89.693 86.149 42.352 29.748 o
-17 5 3 174.142 181.628 54.268 17.178 o
-17 5 4 21.829 20.295 34.742 51.513 o
-17 5 5 1.940 -90.429 62.877 17.273 o
-17 6 1 415.413 387.383 75.066 8.600 o
-17 6 2 4.405 56.170 38.765 39.801 o
-17 6 3 70.646 73.863 44.655 28.331 o
-17 6 4 1.195 -22.495 38.249 46.646 o
-17 7 1 21.108 24.285 42.757 34.856 o
-16 -4 1 81.136 123.165 17.289 74.136 o
-16 -4 2 172.303 217.019 18.286 45.612 o
-16 -4 3 77.493 53.299 13.220 128.206 o
-16 -4 4 2.657 11.022 15.537 237.963 o
-16 -4 5 43.607 84.431 13.903 114.980 o
-16 -4 6 57.810 67.785 27.005 62.192 o
-16 -3 1 13.282 9.401 21.296 132.534 o
-16 -3 2 186.147 180.111 24.977 40.681 o
-16 -3 3 36.654 34.459 20.362 110.658 o
-16 -3 4 359.098 437.835 53.583 12.996 o
-16 -3 5 26.700 63.618 20.733 95.084 o
-16 -3 6 4.234 11.045 17.827 186.225 o
-16 -3 7 37.752 52.976 30.100 57.968 o
-16 -3 8 13.397 50.471 23.834 87.542 o
-16 -2 1 259.755 348.810 30.986 24.388 o
-16 -2 2 19.840 5.737 13.641 274.810 o
-16 -2 3 1.211 7.908 15.265 258.473 o
-16 -2 4 40.944 53.805 17.224 117.901 o
-16 -2 5 15.168 30.685 23.219 100.059 o
-16 -2 6 69.737 93.475 26.938 56.255 o
-16 -2 7 21.303 0.354 24.922 102.471 o
-16 -2 8 14.054 31.852 28.241 72.450 o
-16 -2 9 0.595 14.730 22.404 122.718 o
-16 -1 1 2.096 -18.152 13.642 358.851 o
-16 -1 2 129.411 79.264 20.748 68.774 o
-16 -1 3 268.179 340.413 32.640 23.616 o
-16 -1 4 402.500 470.272 46.406 14.361 o
-16 -1 5 48.886 46.620 24.492 78.275 o
-16 -1 6 0.452 59.923 22.293 95.312 o
-16 -1 7 0.001 -24.002 28.601 83.568 o
-16 -1 8 6.866 32.194 25.542 87.135 o
-16 -1 9 11.938 41.590 32.411 55.683 o
-16 -1 10 6.862 -2.832 65.148 16.052 o
-16 0 1 2.100 18.294 15.658 216.011 o
-16 0 2 110.377 159.436 28.318 42.179 o
-16 0 3 14.257 10.995 45.371 32.116 o
-16 0 4 3.795 9.734 30.923 68.376 o
-16 0 5 25.606 47.532 24.572 82.209 o
-16 0 6 9.164 3.610 22.058 131.716 o
-16 0 7 178.205 129.070 46.492 22.706 o
-16 0 8 20.573 7.586 21.644 126.734 o
-16 0 9 77.651 52.602 42.609 31.487 o
-16 0 10 35.460 32.233 38.700 40.451 o
-16 1 1 153.095 196.610 26.206 39.422 o
-16 1 2 5.958 29.273 22.190 111.709 o
-16 1 3 237.511 298.024 42.107 20.244 o
-16 1 4 167.797 150.964 31.850 35.539 o
-16 1 5 0.160 -23.321 26.520 97.152 o
-16 1 6 9.747 -6.856 23.598 118.404 o
-16 1 7 124.769 94.416 44.868 26.075 o
-16 1 8 259.171 209.862 61.372 13.444 o
-16 1 9 251.277 421.158 78.890 8.223 o
-16 1 10 522.445 414.945 137.913 3.160 o
-16 1 11 96.689 213.071 65.817 12.853 o
-16 2 1 29.329 54.626 36.222 43.442 o
-16 2 2 90.537 149.353 50.094 21.047 o
-16 2 3 96.167 122.588 45.209 25.358 o
-16 2 4 24.618 2.374 32.060 62.823 o
-16 2 5 97.681 93.997 41.803 29.755 o
-16 2 6 1.069 -21.326 32.746 63.619 o
-16 2 7 0.114 -48.602 23.596 122.725 o
-16 2 8 2.416 60.848 33.296 51.153 o
-16 2 9 365.612 583.280 87.521 6.446 o
-16 2 10 41.824 55.281 77.779 10.784 o
-16 2 11 359.548 372.243 76.397 8.573 o
-16 3 1 18.454 46.231 32.506 54.058 o
-16 3 2 4.669 -20.225 29.857 75.853 o
-16 3 3 0.062 0.929 26.657 95.723 o
-16 3 4 4.180 45.026 34.122 51.099 o
-16 3 5 22.086 56.895 36.222 43.635 o
-16 3 6 1.018 -23.940 28.377 84.666 o
-16 3 7 49.527 104.614 43.930 28.278 o
-16 3 8 33.312 17.097 33.402 54.771 o
-16 3 9 285.821 306.087 65.885 11.254 o
-16 3 10 87.344 165.210 64.990 13.635 o
-16 4 1 98.406 151.145 51.368 20.103 o
-16 4 2 3.740 -65.836 23.183 125.355 o
-16 4 3 175.043 72.371 35.721 35.793 o
-16 4 4 37.610 39.285 39.354 38.592 o
-16 4 5 9.833 46.884 36.289 45.299 o
-16 4 6 16.948 26.039 35.809 48.379 o
-16 4 7 36.660 39.629 36.464 44.059 o
-16 4 8 1.883 -8.874 28.824 81.887 o
-16 4 9 19.796 -7.705 27.794 83.975 o
-16 4 10 115.926 124.209 52.264 19.925 o
-16 5 1 108.676 103.840 42.355 28.444 o
-16 5 2 59.088 57.727 36.053 41.802 o
-16 5 3 7.765 13.587 32.849 59.701 o
-16 5 4 135.654 132.098 46.246 23.499 o
-16 5 5 3.393 -8.290 29.581 77.490 o
-16 5 6 83.763 33.303 36.193 42.520 o
-16 5 7 6.386 -25.149 22.169 135.400 o
-16 5 8 0.241 3.154 30.493 72.582 o
-16 5 9 233.734 336.908 50.533 15.919 o
-16 6 1 67.760 114.734 44.517 26.861 o
-16 6 2 21.161 35.740 28.035 71.124 o
-16 6 3 27.549 -5.057 28.070 80.829 o
-16 6 4 75.498 51.944 27.643 61.410 o
-16 6 5 0.004 2.016 21.894 140.450 o
-16 6 6 0.545 -24.511 20.279 165.761 o
-16 6 7 5.215 6.604 21.264 140.303 o
-16 6 8 388.762 461.783 64.192 10.262 o
-16 6 9 0.011 43.153 27.611 74.287 o
-16 7 1 96.395 108.102 44.211 26.769 o
-16 7 2 10.174 2.738 20.592 150.111 o
-16 7 3 144.055 125.058 33.558 36.187 o
-16 7 4 1.995 -1.986 28.584 83.242 o
-16 7 5 0.999 13.802 24.802 102.387 o
-16 7 6 8.741 58.262 26.923 71.475 o
-16 7 7 84.236 45.929 41.106 33.598 o
-16 8 1 72.991 104.074 32.998 42.090 o
-16 8 2 73.485 32.911 26.970 68.203 o
-16 8 3 22.918 50.617 27.017 70.964 o
-16 8 4 8.143 -19.953 29.083 79.221 o
-16 8 5 0.014 22.387 28.445 76.722 o
-16 8 6 47.508 48.199 38.720 38.505 o
-16 9 1 127.156 106.880 47.793 23.224 o
-16 9 2 98.470 76.543 31.163 46.855 o
-16 9 3 146.728 208.058 62.092 13.868 o
-16 9 4 81.429 80.116 35.441 39.722 o
-15 -6 1 58.312 92.300 39.700 33.561 o
-15 -6 2 123.487 135.154 43.285 25.994 o
-15 -6 3 0.400 38.559 33.605 53.776 o
-15 -6 4 23.415 21.052 35.465 49.398 o
-15 -6 5 116.466 157.619 54.776 17.876 o
-15 -6 6 2.745 -15.203 31.060 70.437 o
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16 -8 5 1.588 -35.119 32.023 66.444 o
16 -8 6 62.220 62.233 41.455 32.913 o
16 -7 0 46.002 46.475 35.089 45.636 o
16 -7 1 170.344 219.792 59.258 14.610 o
16 -7 2 36.872 11.799 32.198 59.071 o
16 -7 3 442.832 482.951 79.309 7.577 o
16 -7 4 88.798 80.679 41.836 30.620 o
16 -7 5 55.373 94.364 45.961 26.553 o
16 -7 6 57.021 51.603 42.933 31.769 o
16 -7 7 26.110 15.961 33.814 54.404 o
16 -6 0 223.834 195.148 54.483 16.440 o
16 -6 1 17.644 50.840 35.224 46.700 o
16 -6 2 148.230 189.085 53.233 17.797 o
16 -6 3 20.314 20.198 45.509 31.251 o
16 -6 4 79.775 111.331 44.106 27.113 o
16 -6 5 2.379 -4.747 27.517 89.687 o
16 -6 6 0.732 22.427 31.679 62.883 o
16 -6 7 130.268 113.685 48.860 22.208 o
16 -5 0 42.440 44.996 35.261 45.662 o
16 -5 1 93.691 72.905 42.044 30.633 o
16 -5 2 105.629 58.114 34.991 41.197 o
16 -5 3 2.038 27.799 67.160 14.808 o
16 -5 4 5.835 35.395 32.127 58.236 o
16 -5 5 9.135 -20.982 29.960 74.565 o
16 -5 6 33.491 21.465 30.788 62.333 o
16 -5 7 19.136 21.017 29.823 67.922 o
16 -5 8 39.187 22.807 40.282 38.227 o
16 -4 0 202.917 209.077 54.274 16.501 o
16 -4 1 1.786 1.685 19.125 181.973 o
16 -4 2 6.398 -13.056 18.618 189.849 o
16 -4 3 47.258 26.074 32.956 53.377 o
16 -4 4 75.439 52.535 27.096 62.987 o
16 -4 5 106.004 68.159 31.963 45.741 o
16 -4 6 119.762 92.453 40.979 30.112 o
16 -4 7 85.131 117.800 43.349 27.450 o
16 -4 8 104.475 139.275 47.033 23.227 o
16 -3 0 0.305 -46.332 25.213 107.429 o
16 -3 1 77.707 122.082 39.203 31.821 o
16 -3 2 102.887 92.876 39.086 32.793 o
16 -3 3 258.844 310.975 43.632 18.981 o
16 -3 4 238.741 238.744 40.535 22.572 o
16 -3 5 53.108 65.569 29.895 54.885 o
16 -3 6 44.459 -3.268 28.828 73.954 o
16 -3 7 33.071 18.197 31.854 59.411 o
16 -3 8 29.028 74.853 45.785 28.117 o
16 -2 0 51.264 64.197 23.946 74.597 o
16 -2 1 41.385 73.121 24.530 71.457 o
16 -2 2 9.982 9.856 26.553 89.705 o
16 -2 3 38.656 11.830 32.216 58.818 o
16 -2 4 43.833 45.891 21.821 92.842 o
16 -2 5 0.342 -9.149 26.520 97.099 o
16 -2 6 0.001 -47.467 28.205 85.929 o
16 -2 7 31.210 55.693 34.778 46.224 o
16 -2 8 4.511 -35.773 28.240 84.713 o
16 -1 0 9.086 14.831 15.962 208.355 o
16 -1 1 0.910 1.055 21.522 145.764 o
16 -1 2 3.586 6.678 19.297 169.074 o
16 -1 3 77.031 166.092 47.150 22.823 o
16 -1 4 30.710 20.511 22.346 106.999 o
16 -1 5 42.734 28.415 30.135 62.043 o
16 -1 6 15.619 13.278 27.965 79.175 o
16 -1 7 109.986 135.252 38.432 30.998 o
16 0 0 25.437 26.301 16.806 158.201 o
16 0 1 88.758 139.208 38.185 31.706 o
16 0 2 101.652 110.434 29.304 46.248 o
16 0 3 0.266 4.442 30.011 74.510 o
16 0 4 14.424 -16.116 17.363 206.034 o
16 0 5 25.702 33.917 27.657 72.495 o
16 0 6 6.675 39.488 34.982 49.458 o
16 0 7 9.649 30.442 29.857 66.822 o
16 1 0 153.690 168.274 24.729 43.958 o
16 1 1 67.629 76.000 18.381 90.088 o
16 1 2 232.372 252.195 29.879 29.521 o
16 1 3 77.401 60.266 23.013 74.849 o
16 1 4 2.120 7.439 62.035 17.619 o
16 1 5 0.071 -20.913 23.287 126.029 o
16 1 6 0.647 -42.893 20.294 165.437 o
16 2 0 9.071 0.816 12.219 398.930 o
16 2 1 51.952 21.987 22.289 99.585 o
16 2 2 0.909 -0.751 13.781 356.366 o
16 2 3 17.584 -1.011 42.052 37.869 o
16 2 4 14.771 79.487 41.639 33.251 o
16 2 5 23.052 21.534 23.597 99.939 o
16 3 0 102.330 112.512 18.623 70.072 o
16 3 1 46.544 24.824 14.735 168.439 o
16 3 2 376.004 379.194 50.902 14.255 o
16 3 3 15.425 3.243 24.102 109.350 o
16 4 0 452.335 602.303 45.667 12.889 o
16 4 1 158.784 167.025 31.592 35.099 o
17 -6 0 4.267 -63.325 28.893 81.015 o
17 -6 1 4.675 -11.936 59.163 19.476 o
17 -6 2 9.700 32.014 35.496 48.918 o
17 -5 0 15.202 85.892 41.759 32.703 o
17 -5 1 101.174 64.201 78.892 10.250 o
17 -5 2 25.303 29.297 64.721 15.720 o
17 -5 3 16.464 20.741 24.334 97.297 o
17 -4 0 147.165 115.927 46.453 23.630 o
17 -4 1 132.509 124.846 40.910 28.354 o
17 -4 2 4.734 15.524 27.111 85.270 o
17 -4 3 43.732 -3.050 23.163 108.788 o
17 -4 4 3.535 -21.464 29.960 75.535 o
17 -3 0 41.989 60.404 27.026 65.740 o
17 -3 1 48.818 83.503 60.959 16.576 o
17 -3 2 72.946 121.697 37.324 34.299 o
17 -3 3 3.093 5.516 21.637 138.158 o
17 -3 4 15.189 12.385 41.656 37.720 o
17 -2 0 5.052 -41.231 35.480 53.849 o
17 -2 1 29.734 45.132 30.168 60.084 o
17 -2 2 35.131 86.994 31.825 48.639 o
17 -2 3 79.060 43.896 24.989 71.844 o
17 -2 4 1.642 -0.491 22.215 137.561 o
17 -1 0 10.049 33.228 27.415 76.448 o
17 -1 1 21.398 94.853 48.967 24.501 o
17 -1 2 10.584 28.372 48.414 27.678 o
17 -1 3 8.683 -2.186 23.168 123.172 o
17 0 0 169.621 169.163 27.918 38.839 o
17 0 1 76.053 111.367 23.536 60.884 o
17 0 2 3.522 -27.305 17.204 225.318 o
17 1 0 85.433 105.558 40.763 30.676 o
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.63146(17) 0.33024(18) 0.30921(12) 0.0278(5) Uani 1.000000 . U
O2 O -0.14542(17) 0.19512(19) 0.11257(13) 0.0327(6) Uani 1.000000 . U
N4 N 0.43519(19) 0.28978(19) 0.26322(13) 0.0210(6) Uani 1.000000 . U
N5 N 0.04707(19) 0.2254(2) 0.16519(15) 0.0250(6) Uani 1.000000 . U
N6 N 0.6132(2) 0.4709(2) 0.09894(15) 0.0265(6) Uani 1.000000 . U
N8 N 0.7793(2) 0.4769(2) 0.08655(15) 0.0264(6) Uani 1.000000 . U
N7 N 0.7265(2) 0.5377(2) 0.19597(16) 0.0290(7) Uani 1.000000 . U
N2 N 0.4640(2) 0.1253(2) 0.49046(15) 0.0332(7) Uani 1.000000 . U
N1 N 0.6189(2) 0.0991(2) 0.46238(17) 0.0362(7) Uani 1.000000 . U
C37 C 0.1455(2) 0.2400(2) 0.19194(17) 0.0211(7) Uani 1.000000 . U
C35 C 0.3078(2) 0.2217(2) 0.17270(16) 0.0198(6) Uani 1.000000 . U
C77 C 0.3298(2) 0.5392(2) 0.34560(17) 0.0224(7) Uani 1.000000 . U
C34 C 0.3695(2) 0.0792(2) 0.10652(17) 0.0207(7) Uani 1.000000 . U
C36 C 0.2111(2) 0.2030(2) 0.15002(17) 0.0214(7) Uani 1.000000 . U
H36 H 0.1898(2) 0.1649(2) 0.10594(17) 0.0257(8) Uiso 1.000000 R .
N3 N 0.5859(3) 0.1308(2) 0.58169(17) 0.0419(8) Uani 1.000000 . U
C40 C 0.3381(2) 0.2718(2) 0.24008(16) 0.0196(6) Uani 1.000000 . U
C76 C 0.2815(2) 0.4603(2) 0.37030(16) 0.0215(7) Uani 1.000000 . U
C22 C 0.3926(2) 0.0169(2) 0.15207(17) 0.0238(7) Uani 1.000000 . U
C59 C 0.4647(2) 0.3269(2) 0.33369(17) 0.0222(7) Uani 1.000000 . U
C65 C 0.2976(2) 0.3545(2) 0.35915(16) 0.0221(7) Uani 1.000000 . U
C39 C 0.2709(2) 0.3042(2) 0.28314(16) 0.0198(6) Uani 1.000000 . U
C43 C 0.6721(2) 0.2895(2) 0.19500(17) 0.0245(7) Uani 1.000000 . U
H43 H 0.7375(2) 0.3082(2) 0.21200(17) 0.0293(8) Uiso 1.000000 R .
C53 C -0.1178(2) 0.1511(2) 0.16789(18) 0.0259(7) Uani 1.000000 . U
C38 C 0.1752(2) 0.2907(2) 0.25694(17) 0.0225(7) Uani 1.000000 . U
H38 H 0.1301(2) 0.3170(2) 0.28462(17) 0.0270(8) Uiso 1.000000 R .
C26 C 0.3389(2) 0.0445(2) 0.03611(17) 0.0243(7) Uani 1.000000 . U
C41 C 0.5046(2) 0.2739(2) 0.21591(17) 0.0215(7) Uani 1.000000 . U
C72 C 0.2127(2) 0.4713(2) 0.41866(17) 0.0250(7) Uani 1.000000 . U
C33 C 0.3773(2) 0.1882(2) 0.12106(16) 0.0203(6) Uani 1.000000 . U
C78 C 0.4084(2) 0.5335(2) 0.29804(17) 0.0225(7) Uani 1.000000 . U
C45 C 0.5518(2) 0.2237(2) 0.10062(17) 0.0224(7) Uani 1.000000 . U
H45 H 0.5350(2) 0.1972(2) 0.05278(17) 0.0269(8) Uiso 1.000000 R .
C44 C 0.6466(2) 0.2524(2) 0.12427(17) 0.0236(7) Uani 1.000000 . U
H44 H 0.6948(2) 0.2471(2) 0.09264(17) 0.0283(8) Uiso 1.000000 R .
C87 C 0.6643(2) 0.4103(2) -0.01250(18) 0.0250(7) Uani 1.000000 . U
C31 C 0.3466(2) 0.2096(2) 0.04795(16) 0.0209(7) Uani 1.000000 . U
C32 C 0.3354(2) 0.2959(2) 0.02751(17) 0.0247(7) Uani 1.000000 . U
H32 H 0.3509(2) 0.3532(2) 0.05996(17) 0.0297(8) Uiso 1.000000 R .
C79 C 0.3903(2) 0.4915(2) 0.22796(17) 0.0245(7) Uani 1.000000 . U
H79 H 0.3265(2) 0.4660(2) 0.20941(17) 0.0293(8) Uiso 1.000000 R .
C47 C 0.0212(2) 0.2593(2) 0.10301(18) 0.0258(7) Uani 1.000000 . U
C24 C 0.3516(3) -0.1144(2) 0.05491(19) 0.0294(8) Uani 1.000000 . U
H24 H 0.3461(3) -0.1806(2) 0.03790(19) 0.0352(9) Uiso 1.000000 R .
C19 C 0.4281(2) 0.0478(2) 0.22700(17) 0.0227(7) Uani 1.000000 . U
C71 C 0.1789(3) 0.3793(3) 0.44096(18) 0.0281(7) Uani 1.000000 . U
C42 C 0.6013(2) 0.2984(2) 0.23947(17) 0.0219(7) Uani 1.000000 . U
C66 C 0.2270(2) 0.3110(2) 0.40719(17) 0.0242(7) Uani 1.000000 . U
C84 C 0.6368(2) 0.5105(2) 0.16634(18) 0.0247(7) Uani 1.000000 . U
C46 C 0.4794(2) 0.2331(2) 0.14629(16) 0.0200(6) Uani 1.000000 . U
C64 C 0.4011(2) 0.3500(2) 0.38277(17) 0.0220(7) Uani 1.000000 . U
C88 C 0.5704(3) 0.3720(2) -0.03686(19) 0.0276(7) Uani 1.000000 . U
H88 H 0.5207(3) 0.3772(2) -0.00652(19) 0.0331(9) Uiso 1.000000 R .
C80 C 0.4646(2) 0.4866(2) 0.18525(18) 0.0241(7) Uani 1.000000 . U
H80 H 0.4512(2) 0.4587(2) 0.13742(18) 0.0289(8) Uiso 1.000000 R .
C54 C -0.1884(3) 0.0960(2) 0.19692(19) 0.0287(8) Uani 1.000000 . U
H54 H -0.2532(3) 0.0900(2) 0.17894(19) 0.0345(9) Uiso 1.000000 R .
C60 C 0.5622(2) 0.3412(2) 0.35598(17) 0.0233(7) Uani 1.000000 . U
C27 C 0.3239(3) 0.1254(2) 0.00004(17) 0.0262(7) Uani 1.000000 . U
C58 C -0.0217(2) 0.1643(2) 0.19407(18) 0.0262(7) Uani 1.000000 . U
C23 C 0.3829(3) -0.0802(2) 0.12470(18) 0.0274(7) Uani 1.000000 . U
H23 H 0.3982(3) -0.1239(2) 0.15474(18) 0.0328(9) Uiso 1.000000 R .
C74 C 0.2361(3) 0.6392(3) 0.41449(18) 0.0295(8) Uani 1.000000 . U
H74 H 0.2204(3) 0.7006(3) 0.42851(18) 0.0354(9) Uiso 1.000000 R .
C75 C 0.3061(3) 0.6288(2) 0.36831(18) 0.0265(7) Uani 1.000000 . U
H75 H 0.3385(3) 0.6835(2) 0.35178(18) 0.0318(9) Uiso 1.000000 R .
C20 C 0.3644(2) 0.0536(2) 0.27912(17) 0.0245(7) Uani 1.000000 . U
H20 H 0.2976(2) 0.0430(2) 0.26632(17) 0.0294(8) Uiso 1.000000 R .
C28 C 0.2892(3) 0.1279(3) -0.06870(18) 0.0329(8) Uani 1.000000 . U
H28 H 0.2738(3) 0.0708(3) -0.10145(18) 0.0394(10) Uiso 1.000000 R .
C90 C 0.6205(3) 0.3192(2) -0.14989(19) 0.0296(8) Uani 1.000000 . U
H90 H 0.6055(3) 0.2886(2) -0.19698(19) 0.0355(9) Uiso 1.000000 R .
C61 C 0.5948(3) 0.3685(2) 0.42538(18) 0.0270(7) Uani 1.000000 . U
H61 H 0.6611(3) 0.3759(2) 0.43968(18) 0.0324(9) Uiso 1.000000 R .
C67 C 0.2054(3) 0.2164(3) 0.41777(18) 0.0290(8) Uani 1.000000 . U
H67 H 0.2367(3) 0.1692(3) 0.39399(18) 0.0348(9) Uiso 1.000000 R .
C21 C 0.3979(3) 0.0745(2) 0.34901(18) 0.0262(7) Uani 1.000000 . U
H21 H 0.3539(3) 0.0782(2) 0.38398(18) 0.0315(9) Uiso 1.000000 R .
C86 C 0.6874(2) 0.4557(2) 0.06155(18) 0.0258(7) Uani 1.000000 . U
C30 C 0.3011(3) 0.2979(3) -0.04093(18) 0.0289(8) Uani 1.000000 . U
H30 H 0.2937(3) 0.3572(3) -0.05546(18) 0.0347(9) Uiso 1.000000 R .
C81 C 0.5576(2) 0.5217(2) 0.21127(18) 0.0249(7) Uani 1.000000 . U
C25 C 0.3284(3) -0.0524(2) 0.01000(18) 0.0285(8) Uani 1.000000 . U
H25 H 0.3058(3) -0.0754(2) -0.03755(18) 0.0342(9) Uiso 1.000000 R .
C63 C 0.4343(3) 0.3773(2) 0.45306(18) 0.0278(7) Uani 1.000000 . U
H63 H 0.3904(3) 0.3907(2) 0.48676(18) 0.0334(9) Uiso 1.000000 R .
C89 C 0.5486(3) 0.3259(2) -0.10576(19) 0.0290(8) Uani 1.000000 . U
H89 H 0.4843(3) 0.2992(2) -0.12219(19) 0.0349(9) Uiso 1.000000 R .
C85 C 0.7947(3) 0.5175(2) 0.15404(18) 0.0272(7) Uani 1.000000 . U
C16 C 0.4956(3) 0.0904(2) 0.36875(18) 0.0266(7) Uani 1.000000 . U
C48 C -0.0749(3) 0.2414(3) 0.07664(19) 0.0300(8) Uani 1.000000 . U
C83 C 0.5027(3) 0.5727(2) 0.32336(19) 0.0284(8) Uani 1.000000 . U
H83 H 0.5160(3) 0.6043(2) 0.37033(19) 0.0341(9) Uiso 1.000000 R .
C18 C 0.5258(3) 0.0645(2) 0.24711(19) 0.0278(7) Uani 1.000000 . U
H18 H 0.5700(3) 0.0612(2) 0.21224(19) 0.0333(9) Uiso 1.000000 R .
C62 C 0.5294(3) 0.3850(3) 0.47438(18) 0.0290(8) Uani 1.000000 . U
H62 H 0.5506(3) 0.4017(3) 0.52277(18) 0.0348(9) Uiso 1.000000 R .
C82 C 0.5768(3) 0.5660(2) 0.28089(19) 0.0299(8) Uani 1.000000 . U
H82 H 0.6407(3) 0.5915(2) 0.29900(19) 0.0358(9) Uiso 1.000000 R .
C73 C 0.1884(3) 0.5598(3) 0.44050(19) 0.0299(8) Uani 1.000000 . U
H73 H 0.1406(3) 0.5664(3) 0.47228(19) 0.0359(9) Uiso 1.000000 R .
C17 C 0.5595(3) 0.0859(2) 0.31752(19) 0.0305(8) Uani 1.000000 . U
H17 H 0.6264(3) 0.0976(2) 0.33051(19) 0.0366(9) Uiso 1.000000 R .
C29 C 0.2776(3) 0.2146(3) -0.08840(19) 0.0327(8) Uani 1.000000 . U
H29 H 0.2533(3) 0.2171(3) -0.13494(19) 0.0392(10) Uiso 1.000000 R .
C91 C 0.7147(3) 0.3568(3) -0.12614(19) 0.0324(8) Uani 1.000000 . U
H91 H 0.7643(3) 0.3508(3) -0.15645(19) 0.0389(10) Uiso 1.000000 R .
C15 C 0.5281(3) 0.1069(2) 0.44444(19) 0.0301(8) Uani 1.000000 . U
C52 C 0.0852(3) 0.3124(3) 0.06600(19) 0.0308(8) Uani 1.000000 . U
H52 H 0.1508(3) 0.3272(3) 0.08292(19) 0.0370(9) Uiso 1.000000 R .
C94 C 0.9670(3) 0.5021(3) 0.1523(2) 0.0352(8) Uani 1.000000 . U
H94 H 0.9532(3) 0.4648(3) 0.1072(2) 0.0423(10) Uiso 1.000000 R .
C57 C 0.0009(3) 0.1150(3) 0.2485(2) 0.0368(9) Uani 1.000000 . U
H57 H 0.0656(3) 0.1204(3) 0.2663(2) 0.0442(10) Uiso 1.000000 R .
C8 C 0.4956(3) 0.1375(2) 0.55826(19) 0.0373(9) Uani 1.000000 . U
C92 C 0.7359(3) 0.4030(3) -0.05786(19) 0.0303(8) Uani 1.000000 . U
H92 H 0.8002(3) 0.4301(3) -0.04181(19) 0.0364(9) Uiso 1.000000 R .
C49 C -0.1039(3) 0.2710(3) 0.0158(2) 0.0373(9) Uani 1.000000 . U
H49 H -0.1694(3) 0.2555(3) -0.0016(2) 0.0448(10) Uiso 1.000000 R .
C93 C 0.8947(3) 0.5397(3) 0.18584(19) 0.0305(8) Uani 1.000000 . U
C70 C 0.1105(3) 0.3549(3) 0.4874(2) 0.0387(9) Uani 1.000000 . U
H70 H 0.0782(3) 0.4017(3) 0.5107(2) 0.0465(11) Uiso 1.000000 R .
C1 C 0.6436(3) 0.1105(3) 0.5315(2) 0.0419(9) Uani 1.000000 . U
C9 C 0.4284(4) 0.1584(3) 0.61051(19) 0.0425(9) Uani 1.000000 . U
C95 C 1.0595(3) 0.5191(3) 0.1847(2) 0.0413(9) Uani 1.000000 . U
H95 H 1.1084(3) 0.4923(3) 0.1618(2) 0.0496(11) Uiso 1.000000 R .
C51 C 0.0558(3) 0.3446(3) 0.0048(2) 0.0383(9) Uani 1.000000 . U
H51 H 0.1010(3) 0.3812(3) -0.0193(2) 0.0459(11) Uiso 1.000000 R .
C55 C -0.1659(3) 0.0490(3) 0.2524(2) 0.0392(9) Uani 1.000000 . U
H55 H -0.2146(3) 0.0115(3) 0.2731(2) 0.0471(11) Uiso 1.000000 R .
C69 C 0.0910(3) 0.2608(3) 0.4986(2) 0.0430(10) Uani 1.000000 . U
H69 H 0.0454(3) 0.2428(3) 0.5304(2) 0.0515(11) Uiso 1.000000 R .
C98 C 0.9162(3) 0.5952(3) 0.2522(2) 0.0409(9) Uani 1.000000 . U
H98 H 0.8670(3) 0.6202(3) 0.2758(2) 0.0490(11) Uiso 1.000000 R .
C68 C 0.1373(3) 0.1920(3) 0.4638(2) 0.0385(9) Uani 1.000000 . U
H68 H 0.1221(3) 0.1276(3) 0.4716(2) 0.0462(11) Uiso 1.000000 R .
C50 C -0.0391(3) 0.3232(3) -0.0208(2) 0.0420(9) Uani 1.000000 . U
H50 H -0.0597(3) 0.3441(3) -0.0629(2) 0.0504(11) Uiso 1.000000 R .
C96 C 1.0808(3) 0.5743(3) 0.2496(2) 0.0456(10) Uani 1.000000 . U
H96 H 1.1441(3) 0.5857(3) 0.2713(2) 0.0548(12) Uiso 1.000000 R .
C56 C -0.0709(3) 0.0579(3) 0.2769(2) 0.0441(10) Uani 1.000000 . U
H56 H -0.0543(3) 0.0244(3) 0.3138(2) 0.0529(12) Uiso 1.000000 R .
C14 C 0.3400(4) 0.1828(3) 0.5896(2) 0.0490(10) Uani 1.000000 . U
H14 H 0.3245(4) 0.1860(3) 0.5415(2) 0.0589(12) Uiso 1.000000 R .
C10 C 0.4494(4) 0.1528(3) 0.6814(2) 0.0529(11) Uani 1.000000 . U
H10 H 0.5086(4) 0.1365(3) 0.6968(2) 0.0635(14) Uiso 1.000000 R .
C2 C 0.7418(4) 0.1002(3) 0.5537(3) 0.0542(11) Uani 1.000000 . U
C97 C 1.0088(3) 0.6137(3) 0.2834(2) 0.0494(10) Uani 1.000000 . U
H97 H 1.0235(3) 0.6530(3) 0.3277(2) 0.0593(13) Uiso 1.000000 R .
C6 C 0.8040(4) 0.0765(3) 0.5037(3) 0.0620(12) Uani 1.000000 . U
H6 H 0.7818(4) 0.0636(3) 0.4554(3) 0.0744(15) Uiso 1.000000 R .
C13 C 0.2756(4) 0.2021(3) 0.6379(2) 0.0576(12) Uani 1.000000 . U
H13 H 0.2167(4) 0.2199(3) 0.6233(2) 0.0691(14) Uiso 1.000000 R .
C11 C 0.3830(4) 0.1713(3) 0.7295(2) 0.0593(12) Uani 1.000000 . U
H11 H 0.3971(4) 0.1673(3) 0.7776(2) 0.0711(14) Uiso 1.000000 R .
C12 C 0.2970(4) 0.1955(3) 0.7078(2) 0.0614(12) Uani 1.000000 . U
H12 H 0.2522(4) 0.2076(3) 0.7411(2) 0.0736(15) Uiso 1.000000 R .
C3 C 0.7743(4) 0.1162(3) 0.6246(3) 0.0677(13) Uani 1.000000 . U
H3 H 0.7319(4) 0.1309(3) 0.6591(3) 0.0813(16) Uiso 1.000000 R .
C7 C 0.8983(4) 0.0717(4) 0.5242(3) 0.0739(14) Uani 1.000000 . U
H7 H 0.9409(4) 0.0563(4) 0.4901(3) 0.0887(17) Uiso 1.000000 R .
C5 C 0.9296(4) 0.0896(4) 0.5952(4) 0.0816(15) Uani 1.000000 . U
H5 H 0.9943(4) 0.0873(4) 0.6093(4) 0.0979(18) Uiso 1.000000 R .
C4 C 0.8687(4) 0.1106(4) 0.6451(3) 0.0799(15) Uani 1.000000 . U
H4 H 0.8907(4) 0.1214(4) 0.6934(3) 0.0959(18) Uiso 1.000000 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0219(12) 0.0396(14) 0.0200(12) 0.0058(10) -0.0010(9) -0.0016(10)
O2 0.0196(13) 0.0493(15) 0.0297(13) 0.0034(10) 0.0016(10) 0.0113(11)
N4 0.0218(14) 0.0230(13) 0.0175(13) 0.0041(10) 0.0015(10) 0.0006(10)
N5 0.0172(14) 0.0321(15) 0.0252(14) 0.0025(10) 0.0005(10) 0.0054(11)
N6 0.0275(16) 0.0236(14) 0.0283(15) 0.0027(11) 0.0020(11) 0.0056(11)
N8 0.0221(15) 0.0268(15) 0.0297(15) -0.0001(11) 0.0029(11) 0.0066(11)
N7 0.0237(15) 0.0299(15) 0.0322(16) -0.0002(11) 0.0034(11) 0.0055(12)
N2 0.0477(19) 0.0237(15) 0.0244(15) -0.0011(12) -0.0084(12) 0.0040(11)
N1 0.0415(18) 0.0245(15) 0.0387(17) -0.0040(12) -0.0151(13) 0.0111(12)
C37 0.0160(15) 0.0244(16) 0.0229(15) 0.0044(11) 0.0002(11) 0.0029(11)
C35 0.0206(16) 0.0187(15) 0.0204(15) 0.0032(11) 0.0023(11) 0.0035(11)
C77 0.0220(16) 0.0219(15) 0.0221(15) 0.0040(11) -0.0023(11) 0.0000(11)
C34 0.0219(16) 0.0184(15) 0.0216(15) 0.0058(11) 0.0021(11) -0.0010(11)
C36 0.0215(16) 0.0216(15) 0.0203(16) 0.0037(12) 0.0012(12) 0.0009(12)
N3 0.062(2) 0.0236(15) 0.0339(17) -0.0058(14) -0.0180(14) 0.0089(12)
C40 0.0183(15) 0.0213(15) 0.0199(15) 0.0037(11) 0.0013(11) 0.0058(11)
C76 0.0196(16) 0.0240(15) 0.0189(15) 0.0034(11) -0.0011(11) -0.0026(11)
C22 0.0246(17) 0.0220(15) 0.0254(16) 0.0057(12) 0.0051(12) 0.0019(11)
C59 0.0240(16) 0.0218(15) 0.0197(15) 0.0042(12) 0.0001(11) -0.0005(11)
C65 0.0243(16) 0.0226(15) 0.0181(15) 0.0035(11) 0.0008(11) -0.0004(11)
C39 0.0208(16) 0.0178(14) 0.0200(15) 0.0020(11) 0.0013(11) 0.0024(11)
C43 0.0208(17) 0.0272(17) 0.0270(17) 0.0074(12) 0.0031(12) 0.0055(12)
C53 0.0232(17) 0.0279(17) 0.0261(16) 0.0047(12) 0.0007(12) 0.0019(12)
C38 0.0220(17) 0.0224(16) 0.0247(16) 0.0067(12) 0.0045(12) 0.0043(12)
C26 0.0257(17) 0.0246(16) 0.0218(15) 0.0051(12) 0.0018(12) -0.0003(11)
C41 0.0231(16) 0.0195(15) 0.0224(15) 0.0057(11) 0.0027(11) 0.0027(11)
C72 0.0229(17) 0.0283(16) 0.0226(16) 0.0054(12) 0.0022(12) -0.0014(12)
C33 0.0215(16) 0.0198(14) 0.0199(15) 0.0048(11) 0.0024(11) 0.0021(10)
C78 0.0241(16) 0.0174(15) 0.0262(16) 0.0036(11) 0.0009(12) 0.0044(11)
C45 0.0249(17) 0.0218(16) 0.0216(16) 0.0075(12) 0.0022(12) 0.0024(12)
C44 0.0227(17) 0.0267(16) 0.0236(16) 0.0084(12) 0.0066(12) 0.0047(12)
C87 0.0278(17) 0.0243(16) 0.0244(16) 0.0049(12) 0.0037(12) 0.0080(12)
C31 0.0183(16) 0.0264(16) 0.0180(15) 0.0037(11) 0.0021(11) 0.0026(11)
C32 0.0251(17) 0.0259(16) 0.0235(16) 0.0042(13) 0.0020(13) 0.0046(12)
C79 0.0240(17) 0.0221(16) 0.0267(16) 0.0016(12) -0.0009(13) 0.0055(12)
C47 0.0203(16) 0.0306(17) 0.0269(16) 0.0062(12) 0.0011(12) 0.0040(12)
C24 0.0326(19) 0.0232(17) 0.0308(18) 0.0057(13) 0.0037(14) -0.0030(13)
C19 0.0249(16) 0.0183(15) 0.0258(16) 0.0061(11) 0.0007(12) 0.0043(11)
C71 0.0278(18) 0.0299(17) 0.0251(17) 0.0039(12) 0.0049(12) -0.0016(12)
C42 0.0216(16) 0.0233(15) 0.0207(15) 0.0054(12) -0.0017(11) 0.0024(11)
C66 0.0236(17) 0.0261(16) 0.0220(16) 0.0034(12) 0.0026(12) 0.0013(11)
C84 0.0243(17) 0.0189(15) 0.0305(17) 0.0007(12) 0.0022(12) 0.0062(12)
C46 0.0218(16) 0.0175(14) 0.0215(15) 0.0059(11) 0.0025(11) 0.0024(11)
C64 0.0257(17) 0.0175(15) 0.0216(15) 0.0032(11) 0.0003(12) -0.0003(11)
C88 0.0247(18) 0.0272(17) 0.0320(18) 0.0057(13) 0.0036(13) 0.0063(13)
C80 0.0279(17) 0.0199(16) 0.0236(16) 0.0028(12) 0.0013(12) 0.0018(12)
C54 0.0225(18) 0.0279(17) 0.0345(19) 0.0026(13) 0.0018(13) 0.0028(13)
C60 0.0237(16) 0.0235(16) 0.0231(16) 0.0069(12) 0.0026(12) 0.0014(11)
C27 0.0290(18) 0.0315(17) 0.0175(15) 0.0052(12) 0.0011(12) 0.0013(12)
C58 0.0212(16) 0.0259(16) 0.0303(17) 0.0027(12) 0.0010(12) 0.0018(12)
C23 0.0306(19) 0.0238(16) 0.0281(17) 0.0053(13) 0.0038(13) 0.0040(12)
C74 0.0298(19) 0.0277(17) 0.0295(18) 0.0102(13) -0.0020(13) -0.0047(13)
C75 0.0298(18) 0.0230(16) 0.0260(17) 0.0062(13) -0.0033(13) 0.0013(12)
C20 0.0235(17) 0.0242(16) 0.0263(16) 0.0055(12) 0.0022(12) 0.0037(12)
C28 0.042(2) 0.0354(19) 0.0195(16) 0.0066(15) -0.0027(14) -0.0001(13)
C90 0.0344(19) 0.0280(17) 0.0278(18) 0.0071(14) 0.0001(13) 0.0080(13)
C61 0.0234(18) 0.0307(18) 0.0248(16) 0.0046(13) -0.0040(12) -0.0004(13)
C67 0.0309(19) 0.0286(17) 0.0271(17) 0.0031(13) 0.0057(13) 0.0041(13)
C21 0.0290(18) 0.0251(17) 0.0250(17) 0.0080(13) -0.0001(13) 0.0023(12)
C86 0.0240(17) 0.0269(16) 0.0272(16) 0.0027(12) 0.0027(12) 0.0083(12)
C30 0.0293(19) 0.0295(18) 0.0295(17) 0.0065(13) 0.0016(13) 0.0090(13)
C81 0.0272(17) 0.0192(15) 0.0281(16) 0.0026(12) 0.0031(12) 0.0043(12)
C25 0.035(2) 0.0270(17) 0.0212(16) 0.0043(13) 0.0033(13) -0.0037(12)
C63 0.0291(18) 0.0325(18) 0.0210(16) 0.0044(13) 0.0026(13) 0.0017(13)
C89 0.0269(18) 0.0291(18) 0.0318(18) 0.0045(13) 0.0014(13) 0.0076(13)
C85 0.0262(17) 0.0253(16) 0.0294(17) 0.0003(12) 0.0033(12) 0.0058(12)
C16 0.0314(18) 0.0203(15) 0.0269(16) 0.0032(12) -0.0044(12) 0.0037(12)
C48 0.0215(17) 0.0363(18) 0.0333(18) 0.0056(13) 0.0027(12) 0.0076(13)
C83 0.0286(18) 0.0272(17) 0.0264(17) -0.0003(13) 0.0006(13) -0.0003(13)
C18 0.0276(18) 0.0274(17) 0.0293(17) 0.0053(13) 0.0018(13) 0.0070(13)
C62 0.0287(18) 0.0358(19) 0.0197(16) 0.0040(14) -0.0035(13) -0.0015(13)
C82 0.0262(18) 0.0295(18) 0.0304(18) -0.0032(13) 0.0006(13) 0.0024(13)
C73 0.0274(19) 0.0304(18) 0.0298(18) 0.0084(13) 0.0028(13) -0.0073(13)
C17 0.0276(19) 0.0275(17) 0.0353(18) 0.0002(13) -0.0048(13) 0.0097(13)
C29 0.036(2) 0.043(2) 0.0201(17) 0.0072(15) -0.0007(14) 0.0063(13)
C91 0.0338(19) 0.0348(19) 0.0313(18) 0.0083(14) 0.0070(14) 0.0094(14)
C15 0.0406(19) 0.0173(15) 0.0298(17) -0.0016(12) -0.0088(13) 0.0071(12)
C52 0.0212(18) 0.0384(19) 0.0336(19) 0.0054(13) 0.0016(13) 0.0079(14)
C94 0.0286(19) 0.044(2) 0.0307(19) -0.0016(14) -0.0005(14) 0.0060(14)
C57 0.0241(19) 0.043(2) 0.045(2) 0.0025(14) -0.0003(15) 0.0188(15)
C8 0.062(2) 0.0187(16) 0.0258(17) -0.0037(14) -0.0127(14) 0.0037(12)
C92 0.0282(19) 0.0342(19) 0.0293(18) 0.0039(14) 0.0039(13) 0.0084(13)
C49 0.0229(19) 0.054(2) 0.038(2) 0.0077(15) -0.0001(14) 0.0141(16)
C93 0.0274(18) 0.0321(18) 0.0297(17) -0.0017(13) 0.0012(13) 0.0052(13)
C70 0.037(2) 0.042(2) 0.037(2) 0.0035(15) 0.0148(15) 0.0011(15)
C1 0.053(2) 0.0222(17) 0.043(2) -0.0103(14) -0.0248(15) 0.0122(14)
C9 0.077(3) 0.0243(17) 0.0202(17) -0.0049(15) -0.0061(15) 0.0011(12)
C95 0.027(2) 0.054(2) 0.041(2) 0.0019(15) -0.0004(15) 0.0044(16)
C51 0.0278(19) 0.051(2) 0.042(2) 0.0101(15) 0.0079(15) 0.0196(16)
C55 0.031(2) 0.041(2) 0.045(2) -0.0037(15) 0.0022(15) 0.0145(15)
C69 0.044(2) 0.045(2) 0.039(2) 0.0003(16) 0.0212(16) 0.0054(15)
C98 0.030(2) 0.049(2) 0.038(2) -0.0006(15) 0.0009(15) -0.0010(15)
C68 0.043(2) 0.035(2) 0.037(2) 0.0005(15) 0.0121(15) 0.0055(14)
C50 0.0272(19) 0.062(2) 0.042(2) 0.0110(16) 0.0015(15) 0.0231(17)
C96 0.028(2) 0.064(3) 0.040(2) -0.0018(16) -0.0035(15) 0.0053(17)
C56 0.033(2) 0.050(2) 0.052(2) 0.0001(16) 0.0009(16) 0.0263(17)
C14 0.080(3) 0.041(2) 0.0220(19) 0.0019(18) -0.0037(17) 0.0029(15)
C10 0.097(3) 0.029(2) 0.0269(19) -0.0014(18) -0.0095(17) 0.0036(14)
C2 0.058(2) 0.0288(19) 0.068(2) -0.0149(15) -0.0341(16) 0.0226(16)
C97 0.037(2) 0.064(3) 0.040(2) -0.0014(17) -0.0028(16) -0.0031(17)
C6 0.053(3) 0.042(2) 0.089(3) -0.0026(18) -0.0311(19) 0.029(2)
C13 0.092(3) 0.048(2) 0.029(2) 0.004(2) 0.0051(18) 0.0032(16)
C11 0.113(4) 0.038(2) 0.0202(19) -0.003(2) -0.0021(18) 0.0026(15)
C12 0.109(4) 0.044(2) 0.027(2) 0.002(2) 0.0104(19) 0.0027(16)
C3 0.070(3) 0.051(2) 0.072(3) -0.0237(19) -0.043(2) 0.0351(19)
C7 0.052(3) 0.056(3) 0.113(4) -0.0075(19) -0.033(2) 0.045(2)
C5 0.059(3) 0.066(3) 0.115(4) -0.018(2) -0.046(2) 0.055(2)
C4 0.072(3) 0.067(3) 0.093(3) -0.025(2) -0.047(2) 0.051(2)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u
_diffrn_refln_scale_group_code
-2 0 0 1602.16 41.14 1
-2 0 0 1769.61 41.19 3
2 0 0 1870.24 41.56 3
-3 0 0 1352.36 35.33 3
-3 0 0 1240.9 35.05 1
3 0 0 1339.94 35.14 3
-4 0 0 2100.47 55.71 1
-4 0 0 2242.28 55.87 3
4 0 0 2206.39 55.68 3
-5 0 0 57.55 8.13 3
-5 0 0 57.03 8.13 1
5 0 0 53.32 7.93 3
-6 0 0 43.22 7.83 3
-6 0 0 24.26 6.49 1
-7 0 0 215.05 16.47 3
-7 0 0 259.94 17.2 1
7 0 0 217.98 15.92 3
-8 0 0 139.18 13.36 3
-8 0 0 128.32 13.02 1
8 0 0 133.41 13.05 3
-9 0 0 8.38 4.96 3
-9 0 0 5.48 4.96 1
9 0 0 3.62 4.65 3
-10 0 0 38.11 9.77 1
-10 0 0 12.9 7.69 3
10 0 0 26.37 8.99 3
-11 0 0 30.42 10.77 1
-11 0 0 37.36 10.03 3
11 0 0 44.13 10.93 3
-12 0 0 93.73 15.95 3
-12 0 0 94.63 16.66 1
12 0 0 58.22 13.72 3
-13 0 0 33.13 10.88 3
13 0 0 23.88 8.74 2
-14 0 0 4.81 7.8 3
14 0 0 -1.92 6.01 2
14 0 0 -1.08 5.32 2
-15 0 0 4.3 8.15 3
15 0 0 1.12 6.88 2
15 0 0 14.79 7.1 2
-16 0 0 5.87 9.09 3
16 0 0 8.18 7.95 2
16 0 0 8.73 8.46 2
-17 0 0 53.99 19.39 3
17 0 0 44.47 11.8 2
17 0 0 51.86 13.67 2
17 -1 0 9.66 7.97 2
16 -1 0 -1.67 6.68 2
16 -1 0 12.38 9.83 2
-16 1 0 4.95 8.55 3
15 -1 0 45.59 12.59 2
15 -1 0 30.91 10.07 2
-15 1 0 68.89 16.12 3
-14 1 0 11.01 9.43 3
-13 1 0 21.45 9.48 3
12 -1 0 17.95 7.81 3
-12 1 0 9.61 6.53 1
-12 1 0 13.57 8.3 3
11 -1 0 56.55 13 3
-11 1 0 58.61 12.57 3
-11 1 0 71.49 13.29 1
10 -1 0 11.04 6.73 3
-10 1 0 1.01 4.88 1
-10 1 0 1.45 4.58 3
9 -1 0 7.99 5.66 3
-9 1 0 17.5 6.66 1
-9 1 0 5.14 4.82 3
8 -1 0 892.03 36.51 3
-8 1 0 968.63 37.14 3
-8 1 0 851.66 35.85 1
7 -1 0 218.72 15.85 3
-7 1 0 244.31 16.47 1
-7 1 0 256.71 35.32 3
6 -1 0 368.14 19.69 1
6 -1 0 353.16 22.29 3
-6 1 0 375.26 19.42 3
-6 1 0 385.74 19.43 1
5 -1 0 514.4 21.57 1
5 -1 0 477.28 20.52 3
-5 1 0 441.66 20.04 1
-5 1 0 490.63 20.61 3
4 -1 0 28.72 5.51 3
4 -1 0 27.93 5.49 1
-4 1 0 19.23 4.6 3
-4 1 0 17.89 4.1 1
3 -1 0 1455.71 37.86 3
3 -1 0 1466.38 37.92 1
-3 1 0 1396.54 37.26 1
-3 1 0 1407.4 37.3 3
2 -1 0 79.27 5.38 1
2 -1 0 84.41 5.44 3
-2 1 0 94.03 5.59 3
-2 1 0 96.52 5.74 1
-1 1 0 173.53 16.78 3
-1 -1 0 15.73 1.72 3
1 1 0 14.54 2.01 3
-2 -1 0 1831.65 42.65 3
2 1 0 1800.41 38.92 2
2 1 0 1769.12 42.51 3
-3 -1 0 740.52 23.3 3
3 1 0 787.55 23.79 3
-4 -1 0 2779.5 67.08 3
4 1 0 2670.79 66.86 3
-5 -1 0 430.32 19.43 3
5 1 0 403.46 18.99 3
-6 -1 0 1058.5 36.63 3
-6 -1 0 1092.5 62.89 1
6 1 0 1069.19 41.79 3
-7 -1 0 321.67 19.36 3
-7 -1 0 287.01 18.88 1
7 1 0 291.75 18.33 3
-8 -1 0 498.47 26.22 1
-8 -1 0 417.62 23.91 3
8 1 0 460.23 24.91 3
-9 -1 0 106.25 15.23 1
-9 -1 0 80.35 12.89 3
9 1 0 104.94 15.02 3
-10 -1 0 75.63 13.85 1
-10 -1 0 65.55 12.42 3
10 1 0 70.57 13.04 3
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-6 -3 22 -7.63 9.95 3
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-4 -3 22 69.31 10.8 1
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-4 -3 22 109.4 21.44 2
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-3 -3 22 22.35 9.56 2
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-1 -3 22 8.39 3.54 1
-1 -3 22 25.94 12.3 3
-1 -3 22 17.97 10.89 2
0 -3 22 21.25 12.5 2
0 -3 22 63.3 15.53 3
1 -3 22 15.37 9.91 3
1 -3 22 -0.4 8.85 2
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2 -3 22 -18.69 7.19 3
3 -3 22 -6.27 7.92 2
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-4 1 22 19.79 13 2
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-4 1 22 6.06 8.8 3
3 -1 -22 47.44 11.17 1
-3 1 22 72.43 19.24 2
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1 -1 -22 8.86 6.03 1
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-5 3 22 -7.85 10.71 2
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-3 3 22 -4.34 9.44 3
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2 -3 -22 125.81 17.66 1
-2 3 22 106.72 15.64 1
-2 3 22 108.4 35.89 2
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1 -3 -22 18.64 7.97 1
-1 3 22 11.3 7.76 1
-1 3 22 11.6 17.55 2
-1 3 22 10.56 10.53 3
0 -3 -22 -5.84 6.98 1
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-1 -3 -22 18.6 9.46 1
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2 3 22 3.83 10.97 2
-3 -3 -22 -4.04 7.24 1
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-5 4 22 38.5 15.74 3
-5 4 22 32.57 15.68 2
4 -4 -22 45.45 12.07 1
-4 4 22 59.47 16.34 2
-4 4 22 48.36 15.96 3
3 -4 -22 159.61 18.21 1
-3 4 22 164.16 27.03 2
-3 4 22 135.56 22.49 3
2 -4 -22 6.59 9.97 1
-2 4 22 35.73 14.1 3
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1 -4 -22 -11.11 7.18 1
-1 4 22 18.41 9.62 2
-1 4 22 6.28 10.68 3
0 -4 -22 35.64 11.29 1
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0 4 22 13.14 10.13 2
-1 -4 -22 5.57 8 1
1 4 22 19.71 12.72 3
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-3 5 22 -9.18 7.7 3
-3 5 22 -1.68 9.93 2
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-2 5 22 21.37 13.87 2
-1 5 22 24.11 11.94 3
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-4 -6 23 70.67 16.73 2
-4 -6 23 79.35 17.62 3
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1 -5 23 40.68 17.37 2
1 -5 23 76.81 28.62 3
2 -5 23 17.8 12.49 2
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3 -5 23 11.78 12.09 3
3 -5 23 6.29 11.41 2
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-3 -4 23 27.65 14.35 2
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0 -4 23 19.51 11.17 2
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1 -4 23 23.94 15.34 2
2 -4 23 101.67 40.38 2
2 -4 23 91.81 31.55 3
3 -4 23 18.44 13.37 2
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4 -4 23 8.82 9.09 2
-6 -3 23 3.63 10.65 3
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1 -3 23 5.03 12.04 2
2 -3 23 20.52 23.34 3
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-4 -2 23 6.15 6.48 1
-4 -2 23 4.82 9.1 2
-3 -2 23 9.53 9.65 3
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-3 -2 23 4 5.88 1
-2 -2 23 -5.75 4.33 1
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-5 1 23 60.07 16.57 3
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-4 1 23 -3.81 9.05 2
-4 1 23 18.76 12.15 3
3 -1 -23 27.73 9.28 1
-3 1 23 58.14 10.73 1
-3 1 23 52.3 16 3
-3 1 23 41.37 18.45 2
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-1 1 23 11.29 6.58 1
0 -1 -23 3.68 6.53 1
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-1 -1 -23 16.36 6.58 1
1 1 23 9.86 9.55 2
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-5 2 23 30.35 14.67 3
4 -2 -23 99.75 29.08 1
-4 2 23 100.05 23.22 2
-4 2 23 130.19 23.3 3
3 -2 -23 11.49 8.27 1
-3 2 23 15.97 8.74 1
-3 2 23 16.76 13.53 2
-3 2 23 40.68 15.8 3
2 -2 -23 66.51 13.6 1
-2 2 23 56.29 17.97 3
-2 2 23 45.97 11.11 1
-2 2 23 83.34 20.37 2
1 -2 -23 161.35 17.67 1
-1 2 23 103.44 20.91 3
-1 2 23 102.1 22.86 1
-1 2 23 139.9 25.39 2
0 -2 -23 2.92 7.09 1
0 2 23 21.41 14.37 3
0 2 23 7.22 10.14 2
-1 -2 -23 15.17 7.16 1
1 2 23 -3.03 10.33 3
1 2 23 15.17 11.81 2
-3 3 23 66.37 19.31 3
2 -3 -23 -0.69 8.05 1
-2 3 23 -5.35 8.38 2
-2 3 23 27.91 12.63 3
-1 3 23 25.29 13.69 3
-2 -4 24 24.59 13.02 3
-1 -4 24 81.98 18.55 3
-1 -4 24 43.4 16.24 2
0 -4 24 46.47 15.03 3
0 -4 24 50.17 15.62 2
-3 -3 24 8.7 10.87 3
-2 -3 24 5.65 10.65 3
-2 -3 24 -1.29 8.42 2
-1 -3 24 26.86 12.46 2
-1 -3 24 18.84 12.36 3
0 -3 24 2.5 9.54 3
0 -3 24 21.58 12.98 2
1 -3 24 43.69 14.87 3
-3 -2 24 24.6 14.51 3
-2 -2 24 114.12 23.71 2
-2 -2 24 68.75 23.36 1
-2 -2 24 67.31 16.5 3
-1 -2 24 72.82 18.55 3
-1 -2 24 47.91 16.26 2
0 -2 24 67.02 17.74 3
0 -2 24 36.39 15.34 2
1 -2 24 14.62 11.64 3
-3 -1 24 11.05 11.29 3
-2 -1 24 77.69 22.03 1
-2 -1 24 81.07 20.18 2
-2 -1 24 53.9 16.86 3
-1 -1 24 21.37 12.37 3
-1 -1 24 -5.54 10.44 2
0 -1 24 21.78 12.11 3
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
C60 O1 C42 117.9(3) . . ?
C48 O2 C53 118.4(3) . . ?
C59 N4 C40 120.1(3) . . ?
C41 N4 C40 120.6(3) . . ?
C41 N4 C59 119.3(3) . . ?
C47 N5 C37 120.2(3) . . ?
C58 N5 C37 120.1(3) . . ?
C58 N5 C47 118.9(3) . . ?
C86 N6 C84 115.2(3) . . ?
C85 N8 C86 114.9(3) . . ?
C85 N7 C84 114.8(3) . . ?
C8 N2 C15 116.1(4) . . ?
C1 N1 C15 115.4(4) . . ?
C36 C37 N5 118.9(3) . . ?
C38 C37 N5 120.9(3) . . ?
C38 C37 C36 120.3(3) . . ?
C40 C35 C36 119.7(3) . . ?
C33 C35 C36 117.4(3) . . ?
C33 C35 C40 122.9(3) . . ?
C78 C77 C76 123.1(3) . . ?
C75 C77 C76 118.3(3) . . ?
C75 C77 C78 118.6(3) . . ?
C26 C34 C22 120.3(3) . . ?
C33 C34 C22 128.8(3) . . ?
C33 C34 C26 110.8(3) . . ?
C35 C36 C37 119.9(3) . . ?
H36 C36 C37 120.03(19) . . ?
H36 C36 C35 120.03(18) . . ?
C1 N3 C8 115.2(3) . . ?
C35 C40 N4 119.8(3) . . ?
C39 C40 N4 120.5(3) . . ?
C39 C40 C35 119.6(3) . . ?
C65 C76 C77 129.7(3) . . ?
C72 C76 C77 120.3(3) . . ?
C72 C76 C65 109.6(3) . . ?
C19 C22 C34 123.9(3) . . ?
C23 C22 C34 117.6(3) . . ?
C23 C22 C19 118.5(3) . . ?
C64 C59 N4 122.9(3) . . ?
C60 C59 N4 118.9(3) . . ?
C60 C59 C64 118.2(3) . . ?
C39 C65 C76 113.2(3) . . ?
C66 C65 C76 100.7(3) . . ?
C66 C65 C39 109.5(3) . . ?
C64 C65 C76 109.6(3) . . ?
C64 C65 C39 111.0(3) . . ?
C64 C65 C66 112.4(3) . . ?
C65 C39 C40 122.7(3) . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 C65 118.0(3) . . ?
C44 C43 H43 120.5(2) . . ?
C42 C43 H43 120.5(2) . . ?
C42 C43 C44 119.1(3) . . ?
C54 C53 O2 117.2(3) . . ?
C58 C53 O2 121.0(3) . . ?
C58 C53 C54 121.8(3) . . ?
C39 C38 C37 120.8(3) . . ?
H38 C38 C37 119.58(19) . . ?
H38 C38 C39 119.58(19) . . ?
C27 C26 C34 108.7(3) . . ?
C25 C26 C34 121.4(3) . . ?
C25 C26 C27 129.9(3) . . ?
C42 C41 N4 119.3(3) . . ?
C46 C41 N4 121.8(3) . . ?
C46 C41 C42 118.9(3) . . ?
C71 C72 C76 109.4(3) . . ?
C73 C72 C76 121.4(3) . . ?
C73 C72 C71 129.2(3) . . ?
C34 C33 C35 113.5(3) . . ?
C31 C33 C35 108.8(3) . . ?
C31 C33 C34 100.8(2) . . ?
C46 C33 C35 110.9(3) . . ?
C46 C33 C34 109.5(3) . . ?
C46 C33 C31 112.9(3) . . ?
C79 C78 C77 121.8(3) . . ?
C83 C78 C77 119.8(3) . . ?
C83 C78 C79 118.4(3) . . ?
C44 C45 H45 119.56(19) . . ?
C46 C45 H45 119.56(19) . . ?
C46 C45 C44 120.9(3) . . ?
C45 C44 C43 119.9(3) . . ?
H44 C44 C43 120.1(2) . . ?
H44 C44 C45 120.05(19) . . ?
C86 C87 C88 119.9(3) . . ?
C92 C87 C88 119.1(3) . . ?
C92 C87 C86 121.0(3) . . ?
C32 C31 C33 128.9(3) . . ?
C27 C31 C33 110.8(3) . . ?
C27 C31 C32 120.2(3) . . ?
H32 C32 C31 120.41(19) . . ?
C30 C32 C31 119.2(3) . . ?
C30 C32 H32 120.4(2) . . ?
H79 C79 C78 119.8(2) . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H79 119.8(2) . . ?
C48 C47 N5 119.2(3) . . ?
C52 C47 N5 124.0(3) . . ?
C52 C47 C48 116.8(3) . . ?
C23 C24 H24 119.9(2) . . ?
C25 C24 H24 119.9(2) . . ?
C25 C24 C23 120.3(3) . . ?
C20 C19 C22 120.8(3) . . ?
C18 C19 C22 120.4(3) . . ?
C18 C19 C20 118.6(3) . . ?
C66 C71 C72 108.7(3) . . ?
C70 C71 C72 130.1(3) . . ?
C70 C71 C66 121.1(3) . . ?
C43 C42 O1 116.0(3) . . ?
C41 C42 O1 122.0(3) . . ?
C41 C42 C43 121.9(3) . . ?
C71 C66 C65 111.5(3) . . ?
C67 C66 C65 128.3(3) . . ?
C67 C66 C71 120.1(3) . . ?
N7 C84 N6 124.8(3) . . ?
C81 C84 N6 117.3(3) . . ?
C81 C84 N7 117.9(3) . . ?
C33 C46 C41 121.2(3) . . ?
C45 C46 C41 119.2(3) . . ?
C45 C46 C33 119.2(3) . . ?
C65 C64 C59 120.5(3) . . ?
C63 C64 C59 119.6(3) . . ?
C63 C64 C65 119.7(3) . . ?
H88 C88 C87 119.9(2) . . ?
C89 C88 C87 120.2(3) . . ?
C89 C88 H88 119.9(2) . . ?
H80 C80 C79 119.6(2) . . ?
C81 C80 C79 120.8(3) . . ?
C81 C80 H80 119.6(2) . . ?
H54 C54 C53 119.8(2) . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8(2) . . ?
C59 C60 O1 122.0(3) . . ?
C61 C60 O1 116.2(3) . . ?
C61 C60 C59 121.8(3) . . ?
C31 C27 C26 108.8(3) . . ?
C28 C27 C26 130.8(3) . . ?
C28 C27 C31 120.3(3) . . ?
C53 C58 N5 119.6(3) . . ?
C57 C58 N5 122.8(3) . . ?
C57 C58 C53 117.5(3) . . ?
C24 C23 C22 121.9(3) . . ?
H23 C23 C22 119.1(2) . . ?
H23 C23 C24 119.1(2) . . ?
C75 C74 H74 119.8(2) . . ?
C73 C74 H74 119.8(2) . . ?
C73 C74 C75 120.4(3) . . ?
C74 C75 C77 121.3(3) . . ?
H75 C75 C77 119.3(2) . . ?
H75 C75 C74 119.3(2) . . ?
H20 C20 C19 119.8(2) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8(2) . . ?
H28 C28 C27 120.5(2) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5(2) . . ?
C89 C90 H90 119.7(2) . . ?
C91 C90 H90 119.7(2) . . ?
C91 C90 C89 120.5(3) . . ?
H61 C61 C60 120.5(2) . . ?
C62 C61 C60 118.9(3) . . ?
C62 C61 H61 120.5(2) . . ?
H67 C67 C66 120.6(2) . . ?
C68 C67 C66 118.8(3) . . ?
C68 C67 H67 120.6(2) . . ?
H21 C21 C20 119.7(2) . . ?
C16 C21 C20 120.6(3) . . ?
C16 C21 H21 119.7(2) . . ?
N8 C86 N6 124.9(3) . . ?
C87 C86 N6 116.8(3) . . ?
C87 C86 N8 118.3(3) . . ?
H30 C30 C32 119.6(2) . . ?
C29 C30 C32 120.8(3) . . ?
C29 C30 H30 119.6(2) . . ?
C80 C81 C84 120.1(3) . . ?
C82 C81 C84 120.3(3) . . ?
C82 C81 C80 119.5(3) . . ?
C24 C25 C26 118.6(3) . . ?
H25 C25 C26 120.7(2) . . ?
H25 C25 C24 120.7(2) . . ?
H63 C63 C64 119.5(2) . . ?
C62 C63 C64 120.9(3) . . ?
C62 C63 H63 119.5(2) . . ?
C90 C89 C88 119.8(3) . . ?
H89 C89 C88 120.1(2) . . ?
H89 C89 C90 120.1(2) . . ?
N7 C85 N8 125.3(3) . . ?
C93 C85 N8 117.8(3) . . ?
C93 C85 N7 116.9(3) . . ?
C17 C16 C21 119.5(3) . . ?
C15 C16 C21 118.7(3) . . ?
C15 C16 C17 121.7(3) . . ?
C47 C48 O2 121.2(3) . . ?
C49 C48 O2 117.0(3) . . ?
C49 C48 C47 121.8(3) . . ?
H83 C83 C78 119.6(2) . . ?
C82 C83 C78 120.8(3) . . ?
C82 C83 H83 119.6(2) . . ?
H18 C18 C19 119.6(2) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.6(2) . . ?
C63 C62 C61 120.2(3) . . ?
H62 C62 C61 119.9(2) . . ?
H62 C62 C63 119.9(2) . . ?
C83 C82 C81 120.0(3) . . ?
H82 C82 C81 120.0(2) . . ?
H82 C82 C83 120.0(2) . . ?
C74 C73 C72 118.2(3) . . ?
H73 C73 C72 120.9(2) . . ?
H73 C73 C74 120.9(2) . . ?
C18 C17 C16 120.0(3) . . ?
H17 C17 C16 120.0(2) . . ?
H17 C17 C18 120.0(2) . . ?
C30 C29 C28 120.6(3) . . ?
H29 C29 C28 119.7(2) . . ?
H29 C29 C30 119.7(2) . . ?
H91 C91 C90 120.3(2) . . ?
C92 C91 C90 119.5(4) . . ?
C92 C91 H91 120.3(2) . . ?
N1 C15 N2 124.4(3) . . ?
C16 C15 N2 118.0(3) . . ?
C16 C15 N1 117.6(3) . . ?
H52 C52 C47 119.2(2) . . ?
C51 C52 C47 121.7(3) . . ?
C51 C52 H52 119.2(2) . . ?
C93 C94 H94 119.9(2) . . ?
C95 C94 H94 119.9(2) . . ?
C95 C94 C93 120.2(4) . . ?
H57 C57 C58 119.8(2) . . ?
C56 C57 C58 120.4(4) . . ?
C56 C57 H57 119.8(2) . . ?
N3 C8 N2 124.0(4) . . ?
C9 C8 N2 118.0(4) . . ?
C9 C8 N3 118.0(3) . . ?
C91 C92 C87 120.9(4) . . ?
H92 C92 C87 119.6(2) . . ?
H92 C92 C91 119.6(2) . . ?
H49 C49 C48 119.7(2) . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 H49 119.7(2) . . ?
C94 C93 C85 120.8(3) . . ?
C98 C93 C85 119.9(3) . . ?
C98 C93 C94 119.2(4) . . ?
H70 C70 C71 120.9(2) . . ?
C69 C70 C71 118.2(4) . . ?
C69 C70 H70 120.9(2) . . ?
N3 C1 N1 125.0(4) . . ?
C2 C1 N1 117.4(4) . . ?
C2 C1 N3 117.6(4) . . ?
C14 C9 C8 120.0(3) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 C14 118.7(4) . . ?
H95 C95 C94 119.8(2) . . ?
C96 C95 C94 120.5(4) . . ?
C96 C95 H95 119.8(3) . . ?
H51 C51 C52 120.0(2) . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.0(2) . . ?
H55 C55 C54 120.7(2) . . ?
C56 C55 C54 118.6(4) . . ?
C56 C55 H55 120.7(2) . . ?
H69 C69 C70 119.6(2) . . ?
C68 C69 C70 120.9(4) . . ?
C68 C69 H69 119.6(2) . . ?
H98 C98 C93 119.8(2) . . ?
C97 C98 C93 120.4(4) . . ?
C97 C98 H98 119.8(3) . . ?
C69 C68 C67 120.9(4) . . ?
H68 C68 C67 119.5(2) . . ?
H68 C68 C69 119.5(2) . . ?
C51 C50 C49 119.1(4) . . ?
H50 C50 C49 120.5(2) . . ?
H50 C50 C51 120.5(2) . . ?
H96 C96 C95 120.1(3) . . ?
C97 C96 C95 119.9(4) . . ?
C97 C96 H96 120.1(2) . . ?
C55 C56 C57 121.2(4) . . ?
H56 C56 C57 119.4(2) . . ?
H56 C56 C55 119.4(2) . . ?
H14 C14 C9 119.6(2) . . ?
C13 C14 C9 120.9(4) . . ?
C13 C14 H14 119.6(3) . . ?
H10 C10 C9 120.2(3) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.2(3) . . ?
C6 C2 C1 120.0(4) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C6 119.3(5) . . ?
C96 C97 C98 119.8(4) . . ?
H97 C97 C98 120.1(3) . . ?
H97 C97 C96 120.1(2) . . ?
H6 C6 C2 119.8(3) . . ?
C7 C6 C2 120.3(5) . . ?
C7 C6 H6 119.8(4) . . ?
H13 C13 C14 120.1(3) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1(4) . . ?
H11 C11 C10 119.7(3) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7(3) . . ?
C11 C12 C13 120.4(5) . . ?
H12 C12 C13 119.8(4) . . ?
H12 C12 C11 119.8(3) . . ?
H3 C3 C2 119.8(4) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8(4) . . ?
H7 C7 C6 120.4(4) . . ?
C5 C7 C6 119.3(7) . . ?
C5 C7 H7 120.4(4) . . ?
H5 C5 C7 119.4(4) . . ?
C4 C5 C7 121.1(6) . . ?
C4 C5 H5 119.4(3) . . ?
C5 C4 C3 119.6(6) . . ?
H4 C4 C3 120.2(4) . . ?
H4 C4 C5 120.2(3) . . ?
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
O1 C42 1.380(4) . ?
O1 C60 1.389(4) . ?
O2 C53 1.381(4) . ?
O2 C48 1.387(4) . ?
N4 C40 1.396(4) . ?
N4 C59 1.404(4) . ?
N4 C41 1.409(4) . ?
N5 C37 1.434(4) . ?
N5 C47 1.405(4) . ?
N5 C58 1.400(4) . ?
N6 C84 1.346(4) . ?
N6 C86 1.343(4) . ?
N8 C86 1.338(4) . ?
N8 C85 1.342(4) . ?
N7 C84 1.341(4) . ?
N7 C85 1.342(5) . ?
N2 C15 1.341(5) . ?
N2 C8 1.336(5) . ?
N1 C15 1.342(5) . ?
N1 C1 1.339(5) . ?
C37 C36 1.393(4) . ?
C37 C38 1.367(4) . ?
C35 C36 1.388(4) . ?
C35 C40 1.404(4) . ?
C35 C33 1.530(4) . ?
C77 C76 1.385(5) . ?
C77 C78 1.493(5) . ?
C77 C75 1.400(5) . ?
C34 C22 1.396(5) . ?
C34 C26 1.399(4) . ?
C34 C33 1.536(4) . ?
C36 H36 0.9500 . ?
N3 C8 1.357(5) . ?
N3 C1 1.340(6) . ?
C40 C39 1.398(4) . ?
C76 C65 1.559(4) . ?
C76 C72 1.404(5) . ?
C22 C19 1.486(5) . ?
C22 C23 1.403(5) . ?
C59 C64 1.393(5) . ?
C59 C60 1.399(5) . ?
C65 C39 1.541(4) . ?
C65 C66 1.526(5) . ?
C65 C64 1.527(5) . ?
C39 C38 1.395(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(5) . ?
C43 C42 1.372(5) . ?
C53 C54 1.372(5) . ?
C53 C58 1.401(5) . ?
C38 H38 0.9500 . ?
C26 C27 1.469(5) . ?
C26 C25 1.393(5) . ?
C41 C42 1.395(5) . ?
C41 C46 1.392(4) . ?
C72 C71 1.461(5) . ?
C72 C73 1.386(5) . ?
C33 C31 1.536(4) . ?
C33 C46 1.513(4) . ?
C78 C79 1.395(5) . ?
C78 C83 1.399(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.375(5) . ?
C45 C46 1.406(5) . ?
C44 H44 0.9500 . ?
C87 C88 1.387(5) . ?
C87 C86 1.482(5) . ?
C87 C92 1.390(5) . ?
C31 C32 1.379(5) . ?
C31 C27 1.396(5) . ?
C32 H32 0.9500 . ?
C32 C30 1.386(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(5) . ?
C47 C48 1.399(5) . ?
C47 C52 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(5) . ?
C24 C25 1.386(5) . ?
C19 C20 1.397(5) . ?
C19 C18 1.393(5) . ?
C71 C66 1.395(5) . ?
C71 C70 1.399(5) . ?
C66 C67 1.388(5) . ?
C84 C81 1.478(5) . ?
C64 C63 1.391(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.395(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.375(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(5) . ?
C60 C61 1.373(5) . ?
C27 C28 1.394(5) . ?
C58 C57 1.393(5) . ?
C23 H23 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.388(5) . ?
C74 C73 1.399(5) . ?
C75 H75 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C90 H90 0.9500 . ?
C90 C89 1.377(5) . ?
C90 C91 1.385(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.391(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(5) . ?
C81 C82 1.397(5) . ?
C25 H25 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.371(5) . ?
C89 H89 0.9500 . ?
C85 C93 1.481(5) . ?
C16 C17 1.386(5) . ?
C16 C15 1.481(5) . ?
C48 C49 1.365(5) . ?
C83 H83 0.9500 . ?
C83 C82 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(5) . ?
C62 H62 0.9500 . ?
C82 H82 0.9500 . ?
C73 H73 0.9500 . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.385(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.390(5) . ?
C94 H94 0.9500 . ?
C94 C93 1.389(5) . ?
C94 C95 1.391(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.392(5) . ?
C8 C9 1.465(6) . ?
C92 H92 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C93 C98 1.401(5) . ?
C70 H70 0.9500 . ?
C70 C69 1.383(6) . ?
C1 C2 1.471(6) . ?
C9 C14 1.408(7) . ?
C9 C10 1.399(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.377(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.392(6) . ?
C98 H98 0.9500 . ?
C98 C97 1.383(6) . ?
C68 H68 0.9500 . ?
C50 H50 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.399(6) . ?
C56 H56 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.380(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(7) . ?
C2 C6 1.392(8) . ?
C2 C3 1.393(7) . ?
C97 H97 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.393(7) . ?
C7 H7 0.9500 . ?
C7 C5 1.391(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(9) . ?
C4 H4 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C42 C43 C44 176.4(3) . . . . ?
O1 C42 C41 N4 5.7(4) . . . . ?
O1 C42 C41 C46 -173.5(3) . . . . ?
O1 C60 C59 N4 7.4(4) . . . . ?
O1 C60 C59 C64 -172.7(3) . . . . ?
O1 C60 C61 C62 177.0(3) . . . . ?
O2 C53 C54 C55 179.6(3) . . . . ?
O2 C53 C58 N5 1.9(4) . . . . ?
O2 C53 C58 C57 -178.0(3) . . . . ?
O2 C48 C47 N5 3.3(4) . . . . ?
O2 C48 C47 C52 -175.2(3) . . . . ?
O2 C48 C49 C50 175.6(4) . . . . ?
N4 C40 C35 C36 179.4(3) . . . . ?
N4 C40 C35 C33 -2.4(4) . . . . ?
N4 C40 C39 C65 -4.4(4) . . . . ?
N4 C40 C39 C38 175.8(3) . . . . ?
N4 C59 C64 C65 -12.1(4) . . . . ?
N4 C59 C64 C63 173.5(3) . . . . ?
N4 C59 C60 C61 -173.6(3) . . . . ?
N4 C41 C42 C43 -176.4(3) . . . . ?
N4 C41 C46 C33 -10.7(4) . . . . ?
N4 C41 C46 C45 176.6(3) . . . . ?
N5 C37 C36 C35 175.6(3) . . . . ?
N5 C37 C38 C39 179.5(3) . . . . ?
N5 C47 C48 C49 -178.7(3) . . . . ?
N5 C47 C52 C51 -179.8(4) . . . . ?
N5 C58 C53 C54 -176.5(3) . . . . ?
N5 C58 C57 C56 177.7(4) . . . . ?
N6 C84 N7 C85 -3.8(4) . . . . ?
N6 C84 C81 C80 4.3(4) . . . . ?
N6 C84 C81 C82 -177.2(3) . . . . ?
N6 C86 N8 C85 -0.9(4) . . . . ?
N6 C86 C87 C88 -10.3(4) . . . . ?
N6 C86 C87 C92 171.5(3) . . . . ?
N8 C86 C87 C88 168.7(3) . . . . ?
N8 C86 C87 C92 -9.5(4) . . . . ?
N8 C85 N7 C84 2.6(4) . . . . ?
N8 C85 C93 C94 -13.2(4) . . . . ?
N8 C85 C93 C98 170.0(3) . . . . ?
N7 C84 C81 C80 -173.8(3) . . . . ?
N7 C84 C81 C82 4.7(4) . . . . ?
N7 C85 C93 C94 165.2(3) . . . . ?
N7 C85 C93 C98 -11.5(4) . . . . ?
N2 C15 N1 C1 0.3(4) . . . . ?
N2 C15 C16 C21 -13.4(4) . . . . ?
N2 C15 C16 C17 169.6(3) . . . . ?
N2 C8 N3 C1 -0.2(4) . . . . ?
N2 C8 C9 C14 -11.9(4) . . . . ?
N2 C8 C9 C10 166.8(3) . . . . ?
N1 C15 C16 C21 164.3(3) . . . . ?
N1 C15 C16 C17 -12.8(4) . . . . ?
N1 C1 N3 C8 1.6(4) . . . . ?
N1 C1 C2 C6 -1.9(4) . . . . ?
N1 C1 C2 C3 176.5(3) . . . . ?
C37 C36 C35 C40 4.8(4) . . . . ?
C37 C36 C35 C33 -173.5(3) . . . . ?
C37 C38 C39 C40 4.9(4) . . . . ?
C37 C38 C39 C65 -174.8(3) . . . . ?
C35 C40 C39 C65 176.3(3) . . . . ?
C35 C40 C39 C38 -3.4(4) . . . . ?
C35 C33 C34 C22 -67.2(3) . . . . ?
C35 C33 C34 C26 116.0(3) . . . . ?
C35 C33 C31 C32 57.5(3) . . . . ?
C35 C33 C31 C27 -118.9(3) . . . . ?
C35 C33 C46 C41 17.8(3) . . . . ?
C35 C33 C46 C45 -169.5(3) . . . . ?
C77 C76 C65 C39 -69.1(4) . . . . ?
C77 C76 C65 C66 174.1(4) . . . . ?
C77 C76 C65 C64 55.5(4) . . . . ?
C77 C76 C72 C71 -174.9(3) . . . . ?
C77 C76 C72 C73 2.9(4) . . . . ?
C77 C78 C79 C80 -179.5(3) . . . . ?
C77 C78 C83 C82 178.2(3) . . . . ?
C77 C75 C74 C73 1.1(4) . . . . ?
C34 C22 C19 C20 88.5(4) . . . . ?
C34 C22 C19 C18 -96.4(4) . . . . ?
C34 C22 C23 C24 0.0(4) . . . . ?
C34 C26 C27 C31 0.9(3) . . . . ?
C34 C26 C27 C28 -176.2(3) . . . . ?
C34 C26 C25 C24 -1.9(4) . . . . ?
C34 C33 C31 C32 177.2(2) . . . . ?
C34 C33 C31 C27 0.7(3) . . . . ?
C34 C33 C46 C41 -108.2(3) . . . . ?
C34 C33 C46 C45 64.4(3) . . . . ?
N3 C8 C9 C14 168.7(3) . . . . ?
N3 C8 C9 C10 -12.7(4) . . . . ?
N3 C1 C2 C6 178.2(4) . . . . ?
N3 C1 C2 C3 -3.3(4) . . . . ?
C40 C39 C65 C76 115.5(3) . . . . ?
C40 C39 C65 C66 -132.9(3) . . . . ?
C40 C39 C65 C64 -8.3(3) . . . . ?
C76 C65 C39 C38 -64.7(3) . . . . ?
C76 C65 C66 C71 -0.5(3) . . . . ?
C76 C65 C66 C67 177.2(3) . . . . ?
C76 C65 C64 C59 -109.7(3) . . . . ?
C76 C65 C64 C63 64.7(3) . . . . ?
C76 C72 C71 C66 0.6(3) . . . . ?
C76 C72 C71 C70 -179.2(3) . . . . ?
C76 C72 C73 C74 -1.7(4) . . . . ?
C22 C19 C20 C21 174.5(3) . . . . ?
C22 C19 C18 C17 -174.8(3) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C59 C64 C65 C39 16.1(3) . . . . ?
C59 C64 C65 C66 139.1(3) . . . . ?
C59 C64 C63 C62 2.4(4) . . . . ?
C59 C60 C61 C62 -2.0(4) . . . . ?
C65 C66 C71 C72 0.0(3) . . . . ?
C65 C66 C71 C70 179.8(3) . . . . ?
C65 C66 C67 C68 -179.2(4) . . . . ?
C65 C64 C63 C62 -172.1(3) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C43 C42 C41 C46 4.5(4) . . . . ?
C53 C54 C55 C56 -0.9(4) . . . . ?
C53 C58 C57 C56 -2.4(4) . . . . ?
C26 C27 C31 C33 -1.0(3) . . . . ?
C26 C27 C31 C32 -177.8(3) . . . . ?
C26 C27 C28 C29 176.7(4) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C41 C46 C33 C31 140.3(3) . . . . ?
C41 C46 C45 C44 1.4(4) . . . . ?
C72 C71 C66 C67 -177.9(3) . . . . ?
C72 C71 C70 C69 179.2(4) . . . . ?
C72 C73 C74 C75 -0.3(4) . . . . ?
C33 C31 C32 C30 -176.0(4) . . . . ?
C33 C31 C27 C28 176.4(3) . . . . ?
C33 C46 C45 C44 -171.4(3) . . . . ?
C78 C79 C80 C81 1.0(4) . . . . ?
C78 C83 C82 C81 1.5(4) . . . . ?
C87 C88 C89 C90 -0.6(4) . . . . ?
C87 C92 C91 C90 1.5(4) . . . . ?
C31 C32 C30 C29 0.5(4) . . . . ?
C31 C27 C28 C29 -0.1(4) . . . . ?
C32 C30 C29 C28 -1.0(4) . . . . ?
C79 C80 C81 C84 176.0(3) . . . . ?
C79 C80 C81 C82 -2.5(4) . . . . ?
C47 C48 C49 C50 -2.4(5) . . . . ?
C47 C52 C51 C50 -0.5(5) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C19 C18 C17 C16 0.4(4) . . . . ?
C71 C66 C67 C68 -1.7(4) . . . . ?
C71 C70 C69 C68 -0.9(5) . . . . ?
C66 C67 C68 C69 0.3(4) . . . . ?
C84 C81 C82 C83 -177.3(3) . . . . ?
C64 C63 C62 C61 2.0(4) . . . . ?
C88 C89 C90 C91 0.9(4) . . . . ?
C80 C81 C82 C83 1.2(4) . . . . ?
C54 C55 C56 C57 2.1(5) . . . . ?
C60 C61 C62 C63 -2.2(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C58 C57 C56 C55 -0.4(5) . . . . ?
C20 C21 C16 C17 0.7(4) . . . . ?
C20 C21 C16 C15 -176.4(3) . . . . ?
C67 C68 C69 C70 1.1(5) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C85 C93 C94 C95 -176.3(4) . . . . ?
C85 C93 C98 C97 177.8(4) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C52 C51 C50 C49 0.9(5) . . . . ?
C94 C93 C98 C97 1.1(4) . . . . ?
C94 C95 C96 C97 0.1(5) . . . . ?
C8 C9 C14 C13 179.6(4) . . . . ?
C8 C9 C10 C11 -178.7(4) . . . . ?
C93 C98 C97 C96 -2.0(5) . . . . ?
C1 C2 C6 C7 176.5(4) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C9 C14 C13 C12 -1.4(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C95 C96 C97 C98 1.4(5) . . . . ?
C14 C13 C12 C11 1.2(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C2 C6 C7 C5 0.8(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C6 C7 C5 C4 0.9(6) . . . . ?
C3 C4 C5 C7 -1.4(6) . . . . ?
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
O1 C59 8.0000 0.0236 -0.0018
O1 C43 8.0000 0.0234 -0.0051
O1 C41 8.0000 0.0210 -0.0051
O1 C42 0.0080 0.0189 -0.0010
O1 C60 0.0080 0.0224 0.0012
O1 C61 8.0000 0.0241 -0.0066
O2 C53 0.0080 0.0285 0.0018
O2 C47 8.0000 0.0218 -0.0016
O2 C54 8.0000 0.0318 -0.0025
O2 C58 8.0000 0.0251 -0.0021
O2 C48 0.0080 0.0258 -0.0021
O2 C49 8.0000 0.0317 -0.0068
N4 C35 8.0000 0.0201 -0.0015
N4 C40 0.0080 0.0198 0.0032
N4 C59 0.0080 0.0177 -0.0009
N4 C39 8.0000 0.0214 -0.0000
N4 C41 0.0080 0.0203 -0.0017
N4 C42 8.0000 0.0223 -0.0015
N4 C46 8.0000 0.0187 -0.0027
N4 C64 8.0000 0.0191 -0.0038
N4 C60 8.0000 0.0217 -0.0047
N5 C37 0.0080 0.0165 0.0016
N5 C36 8.0000 0.0204 -0.0021
N5 C53 8.0000 0.0215 -0.0061
N5 C38 8.0000 0.0234 -0.0056
N5 C47 0.0080 0.0255 -0.0017
N5 C58 0.0080 0.0246 -0.0030
N5 C48 8.0000 0.0235 -0.0061
N5 C52 8.0000 0.0290 -0.0064
N5 C57 8.0000 0.0281 -0.0033
N6 N8 8.0000 0.0256 0.0051
N6 N7 8.0000 0.0281 -0.0013
N6 C87 8.0000 0.0276 0.0035
N6 C84 0.0080 0.0292 -0.0016
N6 C86 0.0080 0.0277 0.0028
N6 C81 8.0000 0.0283 0.0019
N8 N7 8.0000 0.0310 -0.0015
N8 C87 8.0000 0.0275 -0.0013
N8 C86 0.0080 0.0238 -0.0016
N8 C85 0.0080 0.0301 0.0007
N8 C93 8.0000 0.0269 0.0000
N7 C84 0.0080 0.0248 0.0003
N7 C81 8.0000 0.0255 -0.0032
N7 C85 0.0080 0.0285 -0.0003
N7 C93 8.0000 0.0273 -0.0048
N2 N1 8.0000 0.0560 -0.0013
N2 N3 8.0000 0.0278 -0.0022
N2 C16 8.0000 0.0316 0.0015
N2 C15 0.0080 0.0506 0.0004
N2 C8 0.0080 0.0210 -0.0002
N2 C9 8.0000 0.0317 0.0028
N1 N3 8.0000 0.0501 0.0015
N1 C16 8.0000 0.0229 0.0003
N1 C15 0.0080 0.0377 0.0000
N1 C1 0.0080 0.0324 -0.0012
N1 C2 8.0000 0.0250 -0.0037
C37 C35 8.0000 0.0184 -0.0040
C37 C36 0.0080 0.0202 -0.0006
C37 C39 8.0000 0.0191 -0.0009
C37 C38 0.0080 0.0239 -0.0035
C37 C47 8.0000 0.0200 -0.0042
C37 C58 8.0000 0.0198 -0.0036
C35 C34 8.0000 0.0173 0.0048
C35 C36 0.0080 0.0210 -0.0004
C35 C40 0.0080 0.0211 -0.0010
C35 C39 8.0000 0.0201 0.0002
C35 C33 0.0080 0.0195 0.0011
C35 C31 8.0000 0.0188 0.0023
C35 C46 8.0000 0.0207 -0.0008
C77 C76 0.0080 0.0270 -0.0015
C77 C65 8.0000 0.0239 -0.0007
C77 C72 8.0000 0.0271 0.0011
C77 C78 0.0080 0.0262 -0.0003
C77 C79 8.0000 0.0269 -0.0055
C77 C74 8.0000 0.0224 0.0005
C77 C75 0.0080 0.0219 -0.0014
C77 C83 8.0000 0.0266 -0.0046
C34 C22 0.0080 0.0247 -0.0024
C34 C26 0.0080 0.0207 -0.0005
C34 C33 0.0080 0.0185 -0.0019
C34 C31 8.0000 0.0237 -0.0021
C34 C19 8.0000 0.0235 0.0007
C34 C46 8.0000 0.0206 -0.0003
C34 C27 8.0000 0.0229 0.0025
C34 C23 8.0000 0.0218 -0.0041
C34 C25 8.0000 0.0175 -0.0012
C36 C40 8.0000 0.0199 0.0003
C36 C38 8.0000 0.0207 -0.0027
C36 C33 8.0000 0.0209 0.0011
N3 C8 0.0080 0.0534 -0.0011
N3 C1 0.0080 0.0791 -0.0102
N3 C9 8.0000 0.0810 -0.0049
N3 C2 8.0000 0.0857 -0.0145
C40 C59 8.0000 0.0196 -0.0005
C40 C65 8.0000 0.0199 0.0041
C40 C39 0.0080 0.0209 -0.0006
C40 C38 8.0000 0.0192 -0.0011
C40 C41 8.0000 0.0204 -0.0035
C40 C33 8.0000 0.0203 0.0033
C76 C65 0.0080 0.0234 0.0009
C76 C39 8.0000 0.0182 -0.0007
C76 C72 0.0080 0.0213 -0.0001
C76 C78 8.0000 0.0249 0.0009
C76 C71 8.0000 0.0273 -0.0019
C76 C66 8.0000 0.0275 0.0013
C76 C64 8.0000 0.0227 0.0000
C76 C75 8.0000 0.0248 0.0023
C76 C73 8.0000 0.0190 0.0010
C22 C26 8.0000 0.0260 0.0029
C22 C33 8.0000 0.0215 0.0032
C22 C24 8.0000 0.0221 0.0014
C22 C19 0.0080 0.0257 0.0011
C22 C23 0.0080 0.0226 -0.0029
C22 C20 8.0000 0.0247 -0.0027
C22 C18 8.0000 0.0278 -0.0005
C59 C65 8.0000 0.0240 -0.0003
C59 C41 8.0000 0.0205 -0.0016
C59 C64 0.0080 0.0232 -0.0018
C59 C60 0.0080 0.0234 -0.0007
C59 C61 8.0000 0.0193 0.0018
C59 C63 8.0000 0.0203 -0.0015
C65 C39 0.0080 0.0180 -0.0026
C65 C38 8.0000 0.0227 -0.0071
C65 C72 8.0000 0.0212 -0.0000
C65 C71 8.0000 0.0223 -0.0009
C65 C66 0.0080 0.0238 0.0004
C65 C64 0.0080 0.0245 -0.0012
C65 C67 8.0000 0.0255 -0.0009
C65 C63 8.0000 0.0235 -0.0052
C39 C38 0.0080 0.0220 -0.0026
C39 C66 8.0000 0.0211 -0.0015
C39 C64 8.0000 0.0208 -0.0019
C43 C41 8.0000 0.0214 -0.0023
C43 C45 8.0000 0.0250 0.0025
C43 C44 0.0080 0.0268 0.0022
C43 C42 0.0080 0.0232 -0.0026
C53 C54 0.0080 0.0274 0.0007
C53 C58 0.0080 0.0222 0.0009
C53 C48 8.0000 0.0302 -0.0018
C53 C57 8.0000 0.0255 -0.0023
C53 C55 8.0000 0.0303 -0.0015
C26 C33 8.0000 0.0199 0.0012
C26 C31 8.0000 0.0257 -0.0018
C26 C24 8.0000 0.0268 -0.0010
C26 C27 0.0080 0.0286 -0.0023
C26 C28 8.0000 0.0269 -0.0010
C26 C25 0.0080 0.0231 -0.0009
C41 C33 8.0000 0.0223 0.0023
C41 C45 8.0000 0.0211 0.0004
C41 C42 0.0080 0.0218 0.0034
C41 C46 0.0080 0.0217 0.0011
C72 C71 0.0080 0.0323 -0.0011
C72 C66 8.0000 0.0273 0.0013
C72 C74 8.0000 0.0305 -0.0006
C72 C73 0.0080 0.0238 0.0017
C72 C70 8.0000 0.0314 -0.0035
C33 C45 8.0000 0.0232 -0.0039
C33 C31 0.0080 0.0200 0.0012
C33 C32 8.0000 0.0220 -0.0029
C33 C46 0.0080 0.0223 -0.0007
C33 C27 8.0000 0.0190 0.0019
C78 C79 0.0080 0.0261 -0.0011
C78 C80 8.0000 0.0256 0.0024
C78 C75 8.0000 0.0260 -0.0038
C78 C83 0.0080 0.0243 -0.0020
C78 C82 8.0000 0.0255 -0.0018
C45 C44 0.0080 0.0255 -0.0005
C45 C46 0.0080 0.0214 0.0021
C44 C42 8.0000 0.0215 -0.0026
C44 C46 8.0000 0.0208 -0.0011
C87 C88 0.0080 0.0275 0.0019
C87 C86 0.0080 0.0281 -0.0023
C87 C89 8.0000 0.0293 -0.0012
C87 C91 8.0000 0.0279 -0.0047
C87 C92 0.0080 0.0266 -0.0028
C31 C32 0.0080 0.0254 0.0011
C31 C46 8.0000 0.0203 -0.0034
C31 C27 0.0080 0.0237 -0.0019
C31 C28 8.0000 0.0192 -0.0003
C31 C30 8.0000 0.0228 -0.0014
C32 C27 8.0000 0.0285 -0.0049
C32 C30 0.0080 0.0251 -0.0038
C32 C29 8.0000 0.0244 0.0000
C79 C80 0.0080 0.0280 0.0016
C79 C81 8.0000 0.0259 -0.0016
C79 C83 8.0000 0.0229 -0.0000
C47 C58 8.0000 0.0299 -0.0018
C47 C48 0.0080 0.0216 -0.0024
C47 C52 0.0080 0.0283 -0.0016
C47 C49 8.0000 0.0232 -0.0024
C47 C51 8.0000 0.0293 -0.0012
C24 C23 0.0080 0.0287 0.0001
C24 C25 0.0080 0.0344 0.0009
C19 C23 8.0000 0.0251 -0.0032
C19 C20 0.0080 0.0258 0.0020
C19 C21 8.0000 0.0263 0.0004
C19 C18 0.0080 0.0258 -0.0031
C19 C17 8.0000 0.0242 -0.0004
C71 C66 0.0080 0.0241 0.0009
C71 C67 8.0000 0.0297 -0.0003
C71 C73 8.0000 0.0325 -0.0013
C71 C70 0.0080 0.0255 -0.0001
C71 C69 8.0000 0.0303 0.0010
C42 C46 8.0000 0.0204 -0.0038
C42 C60 8.0000 0.0222 0.0009
C66 C64 8.0000 0.0248 -0.0031
C66 C67 0.0080 0.0276 -0.0010
C66 C70 8.0000 0.0234 -0.0030
C66 C68 8.0000 0.0270 -0.0031
C84 C80 8.0000 0.0264 -0.0036
C84 C86 8.0000 0.0298 0.0018
C84 C81 0.0080 0.0275 0.0008
C84 C85 8.0000 0.0260 -0.0016
C84 C82 8.0000 0.0313 -0.0015
C64 C60 8.0000 0.0241 0.0040
C64 C63 0.0080 0.0211 -0.0012
C64 C62 8.0000 0.0207 0.0030
C88 C90 8.0000 0.0312 -0.0013
C88 C86 8.0000 0.0291 0.0032
C88 C89 0.0080 0.0327 -0.0003
C88 C92 8.0000 0.0259 -0.0029
C80 C81 0.0080 0.0265 -0.0007
C80 C82 8.0000 0.0237 -0.0012
C54 C58 8.0000 0.0221 0.0010
C54 C55 0.0080 0.0356 -0.0030
C54 C56 8.0000 0.0316 -0.0042
C60 C61 0.0080 0.0223 0.0018
C60 C62 8.0000 0.0222 -0.0006
C27 C28 0.0080 0.0199 -0.0014
C27 C25 8.0000 0.0313 0.0017
C27 C29 8.0000 0.0258 -0.0005
C58 C57 0.0080 0.0302 0.0013
C58 C56 8.0000 0.0295 0.0017
C23 C25 8.0000 0.0284 0.0003
C74 C75 0.0080 0.0325 -0.0016
C74 C73 0.0080 0.0410 -0.0007
C75 C73 8.0000 0.0356 -0.0019
C20 C21 0.0080 0.0251 0.0020
C20 C16 8.0000 0.0240 0.0019
C20 C18 8.0000 0.0259 -0.0046
C28 C30 8.0000 0.0322 0.0044
C28 C29 0.0080 0.0370 -0.0019
C90 C89 0.0080 0.0325 0.0041
C90 C91 0.0080 0.0350 -0.0033
C90 C92 8.0000 0.0311 -0.0010
C61 C63 8.0000 0.0274 -0.0020
C61 C62 0.0080 0.0295 0.0001
C67 C69 8.0000 0.0270 -0.0004
C67 C68 0.0080 0.0269 -0.0035
C21 C16 0.0080 0.0282 -0.0010
C21 C17 8.0000 0.0317 -0.0038
C21 C15 8.0000 0.0246 0.0002
C86 C85 8.0000 0.0277 -0.0011
C86 C92 8.0000 0.0294 -0.0017
C30 C29 0.0080 0.0346 -0.0025
C81 C83 8.0000 0.0274 0.0001
C81 C82 0.0080 0.0280 -0.0012
C63 C62 0.0080 0.0276 0.0029
C89 C91 8.0000 0.0296 -0.0042
C85 C94 8.0000 0.0307 -0.0051
C85 C93 0.0080 0.0270 0.0002
C85 C98 8.0000 0.0290 -0.0023
C16 C18 8.0000 0.0303 0.0009
C16 C17 0.0080 0.0386 -0.0041
C16 C15 0.0080 0.0248 -0.0011
C48 C52 8.0000 0.0235 -0.0002
C48 C49 0.0080 0.0305 0.0001
C48 C50 8.0000 0.0320 -0.0015
C83 C82 0.0080 0.0304 -0.0010
C18 C17 0.0080 0.0302 -0.0022
C17 C15 8.0000 0.0378 0.0025
C91 C92 0.0080 0.0337 0.0029
C15 C8 8.0000 0.0380 0.0001
C15 C1 8.0000 0.0237 0.0018
C52 C51 0.0080 0.0313 -0.0016
C52 C50 8.0000 0.0259 -0.0008
C94 C93 0.0080 0.0376 0.0051
C94 C95 0.0080 0.0274 0.0000
C94 C98 8.0000 0.0395 0.0007
C94 C96 8.0000 0.0284 -0.0028
C57 C55 8.0000 0.0258 -0.0024
C57 C56 0.0080 0.0278 -0.0009
C8 C1 8.0000 0.0745 -0.0046
C8 C9 0.0080 0.0624 0.0018
C8 C14 8.0000 0.0769 -0.0108
C8 C10 8.0000 0.0413 -0.0030
C49 C51 8.0000 0.0287 -0.0015
C49 C50 0.0080 0.0344 -0.0006
C93 C95 8.0000 0.0313 0.0005
C93 C98 0.0080 0.0324 -0.0046
C93 C97 8.0000 0.0286 -0.0040
C70 C69 0.0080 0.0439 -0.0004
C70 C68 8.0000 0.0407 0.0034
C1 C2 0.0080 0.0477 -0.0033
C1 C6 8.0000 0.0793 -0.0056
C1 C3 8.0000 0.0246 -0.0027
C9 C14 0.0080 0.0739 -0.0014
C9 C10 0.0080 0.0233 -0.0048
C9 C13 8.0000 0.0867 -0.0074
C9 C11 8.0000 0.0329 -0.0016
C95 C96 0.0080 0.0417 -0.0016
C95 C97 8.0000 0.0459 -0.0019
C51 C50 0.0080 0.0302 0.0036
C55 C56 0.0080 0.0331 -0.0002
C69 C68 0.0080 0.0398 0.0019
C98 C96 8.0000 0.0354 -0.0008
C98 C97 0.0080 0.0322 -0.0037
C96 C97 0.0080 0.0497 -0.0017
C14 C10 8.0000 0.0461 -0.0035
C14 C13 0.0080 0.0624 -0.0012
C14 C12 8.0000 0.0313 0.0014
C10 C11 0.0080 0.0812 0.0012
C10 C12 8.0000 0.1036 -0.0020
C2 C6 0.0080 0.1172 -0.0032
C2 C3 0.0080 0.0479 0.0001
C2 C7 8.0000 0.0927 0.0017
C2 C4 8.0000 0.0283 -0.0031
C6 C3 8.0000 0.1090 0.0042
C6 C7 0.0080 0.0413 -0.0003
C6 C5 8.0000 0.0337 -0.0001
C13 C11 8.0000 0.0605 0.0014
C13 C12 0.0080 0.0339 0.0001
C11 C12 0.0080 0.1066 -0.0013
C3 C5 8.0000 0.1164 0.0046
C3 C4 0.0080 0.0616 -0.0013
C7 C5 0.0080 0.0889 0.0027
C7 C4 8.0000 0.1356 0.0067
C5 C4 0.0080 0.1652 0.0023
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O1 C42 0.0080
O1 C60 0.0080
O2 C53 0.0080
O2 C48 0.0080
N4 C40 0.0080
N4 C59 0.0080
N4 C41 0.0080
N5 C37 0.0080
N5 C47 0.0080
N5 C58 0.0080
N6 C84 0.0080
N6 C86 0.0080
N8 C86 0.0080
N8 C85 0.0080
N7 C84 0.0080
N7 C85 0.0080
N2 C15 0.0080
N2 C8 0.0080
N1 C15 0.0080
N1 C1 0.0080
C37 C36 0.0080
C37 C38 0.0080
C35 C36 0.0080
C35 C40 0.0080
C35 C33 0.0080
C77 C76 0.0080
C77 C78 0.0080
C77 C75 0.0080
C34 C22 0.0080
C34 C26 0.0080
C34 C33 0.0080
C36 H36 8.0000
N3 C8 0.0080
N3 C1 0.0080
C40 C39 0.0080
C76 C65 0.0080
C76 C72 0.0080
C22 C19 0.0080
C22 C23 0.0080
C59 C64 0.0080
C59 C60 0.0080
C65 C39 0.0080
C65 C66 0.0080
C65 C64 0.0080
C39 C38 0.0080
C43 H43 8.0000
C43 C44 0.0080
C43 C42 0.0080
C53 C54 0.0080
C53 C58 0.0080
C38 H38 8.0000
C26 C27 0.0080
C26 C25 0.0080
C41 C42 0.0080
C41 C46 0.0080
C72 C71 0.0080
C72 C73 0.0080
C33 C31 0.0080
C33 C46 0.0080
C78 C79 0.0080
C78 C83 0.0080
C45 H45 8.0000
C45 C44 0.0080
C45 C46 0.0080
C44 H44 8.0000
C87 C88 0.0080
C87 C86 0.0080
C87 C92 0.0080
C31 C32 0.0080
C31 C27 0.0080
C32 H32 8.0000
C32 C30 0.0080
C79 H79 8.0000
C79 C80 0.0080
C47 C48 0.0080
C47 C52 0.0080
C24 H24 8.0000
C24 C23 0.0080
C24 C25 0.0080
C19 C20 0.0080
C19 C18 0.0080
C71 C66 0.0080
C71 C70 0.0080
C66 C67 0.0080
C84 C81 0.0080
C64 C63 0.0080
C88 H88 8.0000
C88 C89 0.0080
C80 H80 8.0000
C80 C81 0.0080
C54 H54 8.0000
C54 C55 0.0080
C60 C61 0.0080
C27 C28 0.0080
C58 C57 0.0080
C23 H23 8.0000
C74 H74 8.0000
C74 C75 0.0080
C74 C73 0.0080
C75 H75 8.0000
C20 H20 8.0000
C20 C21 0.0080
C28 H28 8.0000
C28 C29 0.0080
C90 H90 8.0000
C90 C89 0.0080
C90 C91 0.0080
C61 H61 8.0000
C61 C62 0.0080
C67 H67 8.0000
C67 C68 0.0080
C21 H21 8.0000
C21 C16 0.0080
C30 H30 8.0000
C30 C29 0.0080
C81 C82 0.0080
C25 H25 8.0000
C63 H63 8.0000
C63 C62 0.0080
C89 H89 8.0000
C85 C93 0.0080
C16 C17 0.0080
C16 C15 0.0080
C48 C49 0.0080
C83 H83 8.0000
C83 C82 0.0080
C18 H18 8.0000
C18 C17 0.0080
C62 H62 8.0000
C82 H82 8.0000
C73 H73 8.0000
C17 H17 8.0000
C29 H29 8.0000
C91 H91 8.0000
C91 C92 0.0080
C52 H52 8.0000
C52 C51 0.0080
C94 H94 8.0000
C94 C93 0.0080
C94 C95 0.0080
C57 H57 8.0000
C57 C56 0.0080
C8 C9 0.0080
C92 H92 8.0000
C49 H49 8.0000
C49 C50 0.0080
C93 C98 0.0080
C70 H70 8.0000
C70 C69 0.0080
C1 C2 0.0080
C9 C14 0.0080
C9 C10 0.0080
C95 H95 8.0000
C95 C96 0.0080
C51 H51 8.0000
C51 C50 0.0080
C55 H55 8.0000
C55 C56 0.0080
C69 H69 8.0000
C69 C68 0.0080
C98 H98 8.0000
C98 C97 0.0080
C68 H68 8.0000
C50 H50 8.0000
C96 H96 8.0000
C96 C97 0.0080
C56 H56 8.0000
C14 H14 8.0000
C14 C13 0.0080
C10 H10 8.0000
C10 C11 0.0080
C2 C6 0.0080
C2 C3 0.0080
C97 H97 8.0000
C6 H6 8.0000
C6 C7 0.0080
C13 H13 8.0000
C13 C12 0.0080
C11 H11 8.0000
C11 C12 0.0080
C12 H12 8.0000
C3 H3 8.0000
C3 C4 0.0080
C7 H7 8.0000
C7 C5 0.0080
C5 H5 8.0000
C5 C4 0.0080
C4 H4 8.0000
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 336.2 99.4 '2 DCM,1 methanol'
2 -0.138 0.374 0.370 143.8 41.0 '1 DCM'
3 0.138 0.626 0.630 143.8 41.0 '1 DCM'