# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
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data_mo_ChrisC_22_ClO4_4_0ma
_database_code_depnum_ccdc_archive 'CCDC 1574886'
_audit_update_record
;
2017-09-16 deposited with the CCDC. 2019-05-14 downloaded from the CCDC.
;
_audit_creation_date 2017-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety 'C28 H20 Cu N6 S2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum 'C30 H23 Cl2 Cu N7 O8 S2'
_chemical_formula_weight 808.14
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_symmetry_Int_Tables_number 14
_cell_length_a 11.3506(6)
_cell_length_b 40.5564(19)
_cell_length_c 7.2871(3)
_cell_angle_alpha 90
_cell_angle_beta 106.1473(16)
_cell_angle_gamma 90
_cell_volume 3222.2(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9890
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 29.69
_cell_measurement_theta_min 2.40
_exptl_absorpt_coefficient_mu 1.037
_exptl_absorpt_correction_T_max 0.88
_exptl_absorpt_correction_T_min 0.77
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details sadabs
_exptl_crystal_colour 'clear blue'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_primary blue
_exptl_crystal_density_diffrn 1.6658
_exptl_crystal_description plate
_exptl_crystal_F_000 1648.2125
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.01
_diffrn_reflns_av_R_equivalents 0.0639
_diffrn_reflns_av_unetI/netI 0.0828
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 56
_diffrn_reflns_limit_k_min -57
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 36822
_diffrn_reflns_theta_full 30.0338
_diffrn_reflns_theta_max 30.03
_diffrn_reflns_theta_min 2.40
_diffrn_ambient_temperature 150.0
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 15
_reflns_limit_h_min -15
_reflns_limit_k_max 57
_reflns_limit_k_min 0
_reflns_limit_l_max 10
_reflns_limit_l_min 0
_reflns_number_gt 6327
_reflns_number_total 9398
_reflns_threshold_expression I>=2u(I)
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max 1.1352
_refine_diff_density_min -1.2038
_refine_diff_density_rms 0.2436
_refine_ls_d_res_high 0.7100
_refine_ls_d_res_low 8.4867
_refine_ls_goodness_of_fit_ref 1.0893
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 45
_refine_ls_number_parameters 480
_refine_ls_number_reflns 9398
_refine_ls_number_restraints 30
_refine_ls_R_factor_all 0.1149
_refine_ls_R_factor_gt 0.0669
_refine_ls_restrained_S_all 1.0875
_refine_ls_shift/su_max 0.0008
_refine_ls_shift/su_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1601
_refine_ls_wR_factor_ref 0.1815
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Rigid bond restraints
O3, O13, O1, O14, O1aa, O10, O0aa
with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
3. Uiso/Uaniso restraints and constraints
O3 \\sim O14 \\sim O1aa \\sim O10 \\sim O0aa \\sim O13 \\sim O1: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O1aa) \\sim Ueq, Uanis(O0aa) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
Sof(O1)=Sof(O0aa)=Sof(O1aa)=1-FVAR(1)
Sof(O10)=Sof(O13)=Sof(O14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
N6(H6), N11(H11), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
C30(H30), C32(H32), C34(H34), C36(H36), C39(H39), C41(H41), C43(H43), C44(H44),
C45(H45), C46(H46), C6(H6a), C2(H2)
5.b Idealised Me refined as rotating group:
C0aa(H0aa,H0ab,H0ac)
;
_atom_sites_solution_primary iterative
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
_atom_site_disorder_group
Cu1 Cu 0.63418(4) 0.624621(10) 0.20940(6) 0.01966(13) Uani 1.000000 . . .
Cl2 Cl 1.26592(9) 0.47538(2) 0.58695(12) 0.0240(2) Uani 1.000000 . . .
S4 S 1.04979(8) 0.63235(2) 0.36736(13) 0.0227(2) Uani 1.000000 . . .
Cl5 Cl 0.35318(10) 0.68311(3) -0.21620(13) 0.0341(2) Uani 1.000000 . . .
N6 N 0.7205(3) 0.58710(7) -0.1863(4) 0.0203(6) Uani 1.000000 . . .
H6 H 0.7492(3) 0.57368(7) -0.2584(4) 0.0244(7) Uiso 1.000000 R . .
N7 N 0.5929(3) 0.58786(6) 0.0252(4) 0.0173(6) Uani 1.000000 . . .
N8 N 0.8149(3) 0.62990(6) 0.2880(4) 0.0183(6) Uani 1.000000 . . .
N10 N 0.6401(3) 0.67069(7) 0.3036(4) 0.0225(6) Uani 1.000000 . . .
N11 N 0.9038(3) 0.58174(6) 0.2029(4) 0.0178(6) Uani 1.000000 . . .
H11 H 0.8538(3) 0.56737(6) 0.2321(4) 0.0214(7) Uiso 1.000000 R . .
N12 N 0.4912(3) 0.60808(7) 0.2899(4) 0.0199(6) Uani 1.000000 . . .
C14 C 0.9761(3) 0.57178(8) 0.0800(5) 0.0178(7) Uani 1.000000 . . .
C16 C 0.7730(3) 0.61885(8) -0.1567(4) 0.0187(7) Uani 1.000000 . . .
C17 C 0.9101(3) 0.61248(8) 0.2754(4) 0.0176(7) Uani 1.000000 . . .
C19 C 0.8519(3) 0.66067(8) 0.3710(4) 0.0185(7) Uani 1.000000 . . .
C20 C 0.7536(3) 0.68304(8) 0.3764(4) 0.0209(7) Uani 1.000000 . . .
C21 C 0.4980(3) 0.56824(8) 0.0552(5) 0.0185(7) Uani 1.000000 . . .
C22 C 1.0384(3) 0.54209(8) 0.1132(5) 0.0230(8) Uani 1.000000 . . .
H22 H 1.0363(3) 0.52884(8) 0.2198(5) 0.0277(9) Uiso 1.000000 R . .
C23 C 0.3637(3) 0.56060(9) 0.2722(5) 0.0278(8) Uani 1.000000 . . .
H23 H 0.3362(3) 0.53981(9) 0.2164(5) 0.0334(10) Uiso 1.000000 R . .
C24 C 0.9739(4) 0.66610(9) 0.4216(5) 0.0247(8) Uani 1.000000 . . .
H24 H 1.0125(4) 0.68578(9) 0.4791(5) 0.0296(9) Uiso 1.000000 R . .
C25 C 0.7525(4) 0.67776(9) -0.1533(5) 0.0327(10) Uani 1.000000 . . .
H25 H 0.7029(4) 0.69688(9) -0.1621(5) 0.0393(12) Uiso 1.000000 R . .
C26 C 0.6315(3) 0.57510(8) -0.1167(4) 0.0175(7) Uani 1.000000 . . .
C27 C 1.0486(4) 0.58107(10) -0.1943(5) 0.0308(9) Uani 1.000000 . . .
H27 H 1.0548(4) 0.59464(10) -0.2975(5) 0.0369(11) Uiso 1.000000 R . .
C28 C 0.3206(4) 0.57292(10) 0.4175(5) 0.0296(8) Uani 1.000000 . . .
H28 H 0.2622(4) 0.56087(10) 0.4620(5) 0.0355(10) Uiso 1.000000 R . .
C30 C 0.9509(4) 0.65330(9) -0.1054(5) 0.0310(9) Uani 1.000000 . . .
H30 H 1.0368(4) 0.65574(9) -0.0857(5) 0.0372(11) Uiso 1.000000 R . .
C32 C 0.6988(4) 0.64687(8) -0.1720(5) 0.0250(8) Uani 1.000000 . . .
H32 H 0.6126(4) 0.64469(8) -0.1949(5) 0.0300(10) Uiso 1.000000 R . .
C34 C 0.5428(4) 0.68983(9) 0.2941(5) 0.0301(9) Uani 1.000000 . . .
H34 H 0.4630(4) 0.68131(9) 0.2376(5) 0.0361(10) Uiso 1.000000 R . .
C35 C 0.4469(3) 0.57875(8) 0.2088(5) 0.0193(7) Uani 1.000000 . . .
C36 C 0.4484(3) 0.61948(9) 0.4331(5) 0.0243(8) Uani 1.000000 . . .
H36 H 0.4790(3) 0.63987(9) 0.4914(5) 0.0292(9) Uiso 1.000000 R . .
C38 C 0.9782(3) 0.59154(8) -0.0772(5) 0.0204(7) Uani 1.000000 . . .
C39 C 0.8770(4) 0.68100(9) -0.1221(5) 0.0335(10) Uani 1.000000 . . .
H39 H 0.9127(4) 0.70235(9) -0.1118(5) 0.0401(12) Uiso 1.000000 R . .
C40 C 0.8991(3) 0.62175(8) -0.1177(5) 0.0212(7) Uani 1.000000 . . .
C41 C 0.5550(4) 0.72195(9) 0.3648(6) 0.0363(10) Uani 1.000000 . . .
H41 H 0.4848(4) 0.73506(9) 0.3592(6) 0.0436(12) Uiso 1.000000 R . .
C43 C 0.7723(4) 0.71526(8) 0.4463(5) 0.0276(9) Uani 1.000000 . . .
H43 H 0.8528(4) 0.72390(8) 0.4952(5) 0.0331(10) Uiso 1.000000 R . .
C44 C 1.1096(4) 0.55137(10) -0.1636(5) 0.0325(9) Uani 1.000000 . . .
H44 H 1.1555(4) 0.54436(10) -0.2475(5) 0.0390(11) Uiso 1.000000 R . .
C45 C 0.3633(3) 0.60299(10) 0.4977(5) 0.0293(9) Uani 1.000000 . . .
H45 H 0.3336(3) 0.61206(10) 0.5966(5) 0.0351(10) Uiso 1.000000 R . .
C46 C 0.6707(4) 0.73418(9) 0.4425(5) 0.0330(10) Uani 1.000000 . . .
H46 H 0.6810(4) 0.75584(9) 0.4941(5) 0.0396(11) Uiso 1.000000 R . .
O2 O 1.2424(3) 0.47786(6) 0.7711(4) 0.0351(7) Uani 1.000000 . . .
O3 O 1.2651(3) 0.44061(6) 0.5403(4) 0.0323(6) Uani 1.000000 . U .
O4 O 1.3857(3) 0.48827(8) 0.6043(4) 0.0505(9) Uani 1.000000 . . .
C6 C 1.1045(3) 0.53186(9) -0.0125(6) 0.0277(8) Uani 1.000000 . . .
H6a H 1.1460(3) 0.51128(9) 0.0069(6) 0.0332(10) Uiso 1.000000 R . .
O7 O 0.4073(4) 0.65442(8) -0.1121(5) 0.0579(10) Uani 1.000000 . . .
O8 O 1.1781(4) 0.49230(9) 0.4464(5) 0.0840(14) Uani 1.000000 . . .
O10 O 0.3659(5) 0.71212(10) -0.0950(6) 0.0495(16) Uani 0.722(9) . U 1
O13 O 0.2350(6) 0.67875(17) -0.3201(14) 0.107(3) Uani 0.722(9) . U 1
O14 O 0.4259(7) 0.69034(15) -0.3450(8) 0.082(3) Uani 0.722(9) . U 1
S1 S 0.55475(8) 0.53961(2) -0.21673(12) 0.0217(2) Uani 1.000000 . . .
C2 C 0.4666(3) 0.54192(8) -0.0595(5) 0.0212(7) Uani 1.000000 . . .
H2 H 0.4042(3) 0.52662(8) -0.0546(5) 0.0255(9) Uiso 1.000000 R . .
C1 C 1.0943(4) 0.73559(10) 0.2395(5) 0.0336(9) Uani 1.000000 . . .
N1 N 1.0081(4) 0.74570(10) 0.2675(5) 0.0466(10) Uani 1.000000 . . .
C0aa C 1.2032(5) 0.72111(14) 0.2084(8) 0.0582(14) Uani 1.000000 . . .
H0aa H 1.1798(5) 0.7053(6) 0.103(3) 0.087(2) Uiso 1.000000 GR . .
H0ab H 1.2543(15) 0.73849(16) 0.177(5) 0.087(2) Uiso 1.000000 GR . .
H0ac H 1.2495(16) 0.7097(7) 0.3246(18) 0.087(2) Uiso 1.000000 GR . .
O1 O 0.2979(17) 0.6756(3) -0.4196(18) 0.060(5) Uani 0.278(9) . U 2
O0aa O 0.246(2) 0.6854(6) -0.146(4) 0.123(8) Uani 0.278(9) . U 2
O1aa O 0.4263(19) 0.7068(4) -0.181(3) 0.107(8) Uani 0.278(9) . U 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0173(2) 0.0195(2) 0.0208(2) -0.00089(16) 0.00305(17) -0.00891(16)
Cl2 0.0313(5) 0.0195(4) 0.0209(4) -0.0029(3) 0.0068(4) -0.0003(3)
S4 0.0176(5) 0.0260(4) 0.0220(4) -0.0030(3) 0.0012(3) 0.0036(3)
Cl5 0.0395(6) 0.0342(5) 0.0276(5) 0.0100(4) 0.0077(4) -0.0041(4)
N6 0.0224(16) 0.0205(14) 0.0188(14) 0.0005(12) 0.0068(12) -0.0079(11)
N7 0.0156(15) 0.0170(13) 0.0174(14) 0.0005(11) 0.0014(11) -0.0055(11)
N8 0.0234(16) 0.0162(14) 0.0141(14) -0.0035(11) 0.0032(11) -0.0018(10)
N10 0.0258(17) 0.0217(14) 0.0180(15) 0.0026(12) 0.0029(12) -0.0052(11)
N11 0.0203(16) 0.0147(13) 0.0204(14) 0.0000(11) 0.0090(12) 0.0030(10)
N12 0.0153(15) 0.0234(15) 0.0190(15) 0.0050(12) 0.0016(11) -0.0052(11)
C14 0.0151(17) 0.0194(16) 0.0199(17) -0.0013(13) 0.0066(13) -0.0004(13)
C16 0.028(2) 0.0173(16) 0.0077(15) -0.0022(14) 0.0004(13) 0.0001(12)
C17 0.0204(18) 0.0203(16) 0.0103(15) -0.0035(13) 0.0014(13) 0.0027(12)
C19 0.0246(19) 0.0184(16) 0.0105(16) -0.0029(13) 0.0014(13) -0.0018(12)
C20 0.031(2) 0.0193(16) 0.0111(16) -0.0007(14) 0.0035(14) -0.0020(12)
C21 0.0149(17) 0.0199(16) 0.0186(17) 0.0028(13) 0.0013(13) -0.0027(13)
C22 0.0201(19) 0.0178(16) 0.0281(19) 0.0012(14) 0.0016(15) -0.0018(14)
C23 0.022(2) 0.0273(19) 0.032(2) -0.0039(15) 0.0041(16) -0.0028(15)
C24 0.030(2) 0.0239(18) 0.0182(18) -0.0052(15) 0.0029(15) -0.0012(14)
C25 0.057(3) 0.0191(18) 0.0179(19) 0.0056(18) 0.0030(18) 0.0048(14)
C26 0.0186(18) 0.0156(15) 0.0146(16) 0.0045(12) -0.0014(13) 0.0003(12)
C27 0.029(2) 0.039(2) 0.025(2) -0.0026(17) 0.0095(17) 0.0018(16)
C28 0.021(2) 0.039(2) 0.029(2) -0.0018(16) 0.0068(16) -0.0010(17)
C30 0.038(2) 0.032(2) 0.0200(18) -0.0109(17) 0.0025(17) 0.0051(15)
C32 0.035(2) 0.0228(17) 0.0142(16) 0.0064(15) 0.0012(15) -0.0001(13)
C34 0.029(2) 0.0278(19) 0.031(2) 0.0069(16) 0.0054(17) -0.0015(16)
C35 0.0104(17) 0.0221(17) 0.0217(17) 0.0036(13) -0.0017(13) -0.0025(13)
C36 0.021(2) 0.0287(19) 0.0216(18) 0.0013(15) 0.0029(15) -0.0072(14)
C38 0.0203(19) 0.0217(17) 0.0188(17) -0.0029(14) 0.0046(14) 0.0011(13)
C39 0.057(3) 0.0202(18) 0.0187(19) -0.0078(18) 0.0039(18) 0.0039(14)
C40 0.031(2) 0.0213(17) 0.0121(16) -0.0026(14) 0.0065(14) 0.0027(13)
C41 0.049(3) 0.025(2) 0.038(2) 0.0155(19) 0.017(2) -0.0026(17)
C43 0.046(3) 0.0172(17) 0.0210(18) -0.0051(16) 0.0116(17) -0.0025(13)
C44 0.026(2) 0.042(2) 0.031(2) 0.0056(18) 0.0117(17) -0.0070(18)
C45 0.018(2) 0.047(2) 0.0218(19) 0.0066(17) 0.0044(15) -0.0063(17)
C46 0.057(3) 0.0134(16) 0.031(2) -0.0001(17) 0.016(2) -0.0018(15)
O2 0.0473(19) 0.0269(14) 0.0418(17) -0.0060(12) 0.0302(15) -0.0119(12)
O3 0.0490(19) 0.0230(13) 0.0280(14) -0.0041(12) 0.0158(13) -0.0089(11)
O4 0.055(2) 0.060(2) 0.0471(18) -0.0382(17) 0.0302(16) -0.0238(16)
C6 0.0147(19) 0.0287(19) 0.039(2) 0.0034(15) 0.0073(16) -0.0060(16)
O7 0.074(3) 0.0409(19) 0.049(2) 0.0133(17) 0.0013(18) 0.0040(15)
O8 0.094(3) 0.059(2) 0.068(3) 0.022(2) -0.028(2) 0.026(2)
O10 0.079(4) 0.032(2) 0.042(3) 0.009(2) 0.025(3) -0.0102(19)
O13 0.037(4) 0.090(5) 0.150(8) -0.013(3) -0.047(4) 0.005(4)
O14 0.118(6) 0.085(4) 0.071(4) 0.044(4) 0.072(4) 0.023(3)
S1 0.0251(5) 0.0193(4) 0.0192(4) -0.0025(3) 0.0037(4) -0.0082(3)
C2 0.0176(18) 0.0224(17) 0.0231(18) -0.0019(14) 0.0048(14) -0.0033(14)
C1 0.038(3) 0.037(2) 0.024(2) 0.0013(19) 0.0047(18) 0.0001(17)
N1 0.048(3) 0.051(2) 0.042(2) 0.015(2) 0.0132(19) 0.0019(18)
C0aa 0.037(3) 0.072(4) 0.067(4) 0.006(3) 0.016(3) -0.004(3)
O1 0.074(12) 0.063(8) 0.036(7) 0.002(6) 0.003(6) 0.002(5)
O0aa 0.100(13) 0.163(15) 0.128(13) 0.033(8) 0.069(8) -0.008(8)
O1aa 0.086(12) 0.067(10) 0.144(16) -0.046(7) -0.008(7) 0.001(8)
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
Cu1 N7 1.974(3) . ?
Cu1 N8 1.982(3) . ?
Cu1 N10 1.985(3) . ?
Cu1 N12 1.990(3) . ?
Cl2 O2 1.443(3) . ?
Cl2 O3 1.450(3) . ?
Cl2 O4 1.429(3) . ?
Cl2 O8 1.395(3) . ?
S4 C17 1.738(3) . ?
S4 C24 1.721(4) . ?
Cl5 O7 1.431(3) . ?
Cl5 O10 1.454(4) . ?
Cl5 O13 1.356(6) . ?
Cl5 O14 1.441(5) . ?
Cl5 O1 1.472(13) . ?
Cl5 O0aa 1.449(17) . ?
Cl5 O1aa 1.247(15) . ?
N6 C16 1.410(4) . ?
N6 C26 1.341(4) . ?
N7 C21 1.404(4) . ?
N7 C26 1.334(4) . ?
N8 C17 1.316(4) . ?
N8 C19 1.400(4) . ?
N10 C20 1.347(5) . ?
N10 C34 1.336(5) . ?
N11 C14 1.431(4) . ?
N11 C17 1.348(4) . ?
N12 C35 1.361(4) . ?
N12 C36 1.349(4) . ?
C14 C22 1.383(5) . ?
C14 C38 1.404(4) . ?
C16 C32 1.400(5) . ?
C16 C40 1.385(5) . ?
C19 C20 1.447(5) . ?
C19 C24 1.348(5) . ?
C20 C43 1.397(4) . ?
C21 C35 1.460(5) . ?
C21 C2 1.342(4) . ?
C22 C6 1.399(5) . ?
C23 C28 1.378(5) . ?
C23 C35 1.375(5) . ?
C25 C32 1.383(5) . ?
C25 C39 1.373(6) . ?
C26 S1 1.735(3) . ?
C27 C38 1.388(5) . ?
C27 C44 1.376(5) . ?
C28 C45 1.380(5) . ?
C30 C39 1.387(6) . ?
C30 C40 1.400(5) . ?
C34 C41 1.393(5) . ?
C36 C45 1.362(5) . ?
C38 C40 1.499(5) . ?
C41 C46 1.370(6) . ?
C43 C46 1.379(6) . ?
C44 C6 1.370(5) . ?
S1 C2 1.720(4) . ?
C1 N1 1.130(5) . ?
C1 C0aa 1.443(6) . ?
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
N8 Cu1 N7 108.00(11) . . ?
N10 Cu1 N7 157.67(12) . . ?
N10 Cu1 N8 82.29(12) . . ?
N12 Cu1 N7 83.51(11) . . ?
N12 Cu1 N8 144.58(11) . . ?
N12 Cu1 N10 99.61(12) . . ?
O3 Cl2 O2 107.16(15) . . ?
O4 Cl2 O2 108.05(17) . . ?
O4 Cl2 O3 108.71(18) . . ?
O8 Cl2 O2 111.7(2) . . ?
O8 Cl2 O3 110.5(2) . . ?
O8 Cl2 O4 110.7(2) . . ?
C24 S4 C17 89.78(17) . . ?
O13 Cl5 O10 111.2(5) . . ?
O14 Cl5 O10 104.6(3) . . ?
O14 Cl5 O13 108.6(5) . . ?
O0aa Cl5 O1 101.7(12) . . ?
O1aa Cl5 O1 116.2(12) . . ?
O1aa Cl5 O0aa 117.0(15) . . ?
C26 N6 C16 127.2(3) . . ?
C21 N7 Cu1 111.7(2) . . ?
C26 N7 Cu1 138.8(2) . . ?
C26 N7 C21 109.4(3) . . ?
C17 N8 Cu1 136.6(2) . . ?
C19 N8 Cu1 112.6(2) . . ?
C19 N8 C17 110.8(3) . . ?
C20 N10 Cu1 115.0(2) . . ?
C34 N10 Cu1 125.5(3) . . ?
C34 N10 C20 119.4(3) . . ?
C17 N11 C14 122.0(3) . . ?
C35 N12 Cu1 113.5(2) . . ?
C36 N12 Cu1 127.7(2) . . ?
C36 N12 C35 117.8(3) . . ?
C22 C14 N11 119.4(3) . . ?
C38 C14 N11 119.5(3) . . ?
C38 C14 C22 121.0(3) . . ?
C32 C16 N6 120.6(3) . . ?
C40 C16 N6 118.6(3) . . ?
C40 C16 C32 120.8(3) . . ?
N8 C17 S4 113.8(2) . . ?
N11 C17 S4 121.6(3) . . ?
N11 C17 N8 124.7(3) . . ?
C20 C19 N8 115.4(3) . . ?
C24 C19 N8 115.2(3) . . ?
C24 C19 C20 129.1(3) . . ?
C19 C20 N10 114.7(3) . . ?
C43 C20 N10 121.5(3) . . ?
C43 C20 C19 123.8(3) . . ?
C35 C21 N7 116.1(3) . . ?
C2 C21 N7 115.8(3) . . ?
C2 C21 C35 128.1(3) . . ?
C6 C22 C14 119.0(3) . . ?
C35 C23 C28 119.2(3) . . ?
C19 C24 S4 110.4(3) . . ?
C39 C25 C32 120.5(4) . . ?
N7 C26 N6 126.6(3) . . ?
S1 C26 N6 119.0(2) . . ?
S1 C26 N7 114.4(3) . . ?
C44 C27 C38 121.2(3) . . ?
C45 C28 C23 119.2(4) . . ?
C40 C30 C39 120.1(4) . . ?
C25 C32 C16 119.2(4) . . ?
C41 C34 N10 121.9(4) . . ?
C21 C35 N12 114.2(3) . . ?
C23 C35 N12 121.8(3) . . ?
C23 C35 C21 123.9(3) . . ?
C45 C36 N12 122.8(3) . . ?
C27 C38 C14 118.1(3) . . ?
C40 C38 C14 118.8(3) . . ?
C40 C38 C27 123.0(3) . . ?
C30 C39 C25 120.4(4) . . ?
C30 C40 C16 118.8(3) . . ?
C38 C40 C16 120.0(3) . . ?
C38 C40 C30 121.1(3) . . ?
C46 C41 C34 118.5(4) . . ?
C46 C43 C20 118.1(4) . . ?
C6 C44 C27 120.3(3) . . ?
C36 C45 C28 119.1(3) . . ?
C43 C46 C41 120.5(3) . . ?
C44 C6 C22 120.4(3) . . ?
C2 S1 C26 89.54(16) . . ?
S1 C2 C21 110.8(3) . . ?
C0aa C1 N1 177.0(5) . . ?
_iucr_refine_fcf_details
;
data_mo_ChrisC_22_ClO4_4_0ma_CCDC1
_computing_structure_refinement 'olex2.refine (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+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_Int_Tables_number 14
_cell_length_a 11.3506(6)
_cell_length_b 40.5564(19)
_cell_length_c 7.2871(3)
_cell_angle_alpha 90
_cell_angle_beta 106.1473(16)
_cell_angle_gamma 90
_cell_volume 3222.2(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
-15 0 2 1653.530 1662.300 272.366 3.709 o
-15 0 4 41.259 -214.537 183.199 11.227 o
-15 1 1 1268.450 1278.740 288.579 3.790 o
-15 1 2 49.243 160.687 130.290 22.105 o
-15 1 3 317.619 276.018 84.708 46.542 o
-15 1 4 49.724 90.675 81.418 56.515 o
-15 1 5 51.270 -198.157 169.688 13.084 o
-15 2 1 771.822 947.436 192.926 8.543 o
-15 2 2 86.818 40.203 133.109 21.211 o
-15 2 3 817.103 740.118 92.060 25.572 o
-15 2 4 122.655 49.743 78.448 60.295 o
-15 2 5 3.373 45.394 186.982 10.779 o
-15 3 1 0.398 451.382 158.959 14.783 o
-15 3 2 130.984 264.647 139.211 19.143 o
-15 3 3 1.892 82.114 80.117 58.643 o
-15 3 4 81.247 40.178 109.460 31.337 o
-15 3 5 98.194 150.234 188.062 10.617 o
-15 3 6 231.483 100.516 299.387 4.188 o
-15 4 1 70.330 -67.113 156.178 15.438 o
-15 4 2 1305.640 1323.580 175.245 7.866 o
-15 4 3 8.556 121.143 81.311 56.824 o
-15 4 4 2.496 1.518 82.867 54.885 o
-15 4 5 2.833 41.071 181.577 11.431 o
-15 4 6 25.011 130.779 212.921 8.307 o
-15 5 1 2.904 -113.339 207.517 8.752 o
-15 5 2 1.410 410.585 129.379 22.264 o
-15 5 3 25.098 61.753 95.006 41.692 o
-15 5 4 490.924 355.884 102.497 30.166 o
-15 5 5 16.397 -105.920 185.901 10.905 o
-15 6 1 1356.840 915.164 159.421 9.411 o
-15 6 2 11.588 -28.018 123.093 24.874 o
-15 6 3 532.036 290.776 89.167 37.726 o
-15 6 4 6.496 218.844 105.168 33.894 o
-15 6 5 148.329 146.991 194.547 9.901 o
-15 7 1 81.528 312.641 195.088 9.838 o
-15 7 2 105.052 344.778 133.459 20.762 o
-15 7 3 4.704 -106.717 97.942 39.290 o
-15 7 4 976.381 816.699 119.772 16.482 o
-15 7 5 2.913 88.627 193.466 10.067 o
-15 8 1 19.901 136.395 141.008 18.922 o
-15 8 2 923.666 738.334 144.853 13.266 o
-15 8 3 193.278 69.177 99.065 37.522 o
-15 8 4 314.137 407.905 117.732 25.037 o
-15 8 5 80.350 -225.891 190.224 10.408 o
-15 9 1 247.034 322.362 146.333 17.013 o
-15 9 2 45.790 -53.355 140.991 18.951 o
-15 9 3 61.666 154.394 116.460 27.614 o
-15 9 4 268.340 204.815 195.088 9.746 o
-15 9 5 2.531 -39.990 196.709 9.740 o
-15 10 1 346.218 227.297 163.824 13.568 o
-15 10 2 65.550 -217.635 139.023 19.481 o
-15 10 3 937.108 756.309 185.776 8.931 o
-15 10 4 8.055 -260.477 119.224 26.515 o
-15 10 5 38.980 -158.880 195.628 9.847 o
-15 11 1 425.046 520.846 173.572 11.699 o
-15 11 2 1.952 68.274 184.280 11.097 o
-15 11 3 1.586 1.584 97.932 39.298 o
-15 11 4 44.452 -173.065 117.266 27.390 o
-15 11 5 66.925 -269.124 198.871 9.525 o
-15 12 1 189.523 69.913 146.939 17.277 o
-15 12 2 701.543 662.607 148.541 14.060 o
-15 12 3 127.352 115.410 105.044 33.692 o
-15 12 4 37.403 -0.771 121.118 25.681 o
-15 12 5 39.806 -74.576 208.598 8.660 o
-15 13 1 123.081 189.331 197.249 9.635 o
-15 13 2 16.495 -188.915 260.477 5.555 o
-15 13 3 655.067 628.384 120.413 20.182 o
-15 13 4 12.845 -153.548 124.932 24.146 o
-15 13 5 333.840 390.175 211.840 8.172 o
-15 14 1 770.210 358.483 138.635 16.227 o
-15 14 2 3.781 -55.559 120.723 25.861 o
-15 14 3 9.711 138.455 166.888 13.519 o
-15 14 4 6.620 -3.148 134.422 20.858 o
-15 14 5 160.223 624.713 211.840 8.217 o
-15 15 1 136.583 -13.113 195.628 9.827 o
-15 15 2 141.741 277.615 182.658 11.179 o
-15 15 3 18.857 -60.840 112.696 29.672 o
-15 15 4 62.804 223.189 130.687 21.894 o
-15 16 1 44.444 -181.998 129.161 22.580 o
-15 16 2 397.018 164.324 149.139 16.201 o
-15 16 3 19.512 -66.994 115.803 28.101 o
-15 16 4 2.544 -69.312 129.815 22.365 o
-15 17 1 0.266 -308.750 132.003 21.630 o
-15 17 2 379.807 195.069 135.040 19.581 o
-15 17 3 12.532 -45.985 118.539 26.821 o
-15 17 4 91.302 51.373 136.991 20.019 o
-15 18 2 17.724 217.952 150.646 16.555 o
-15 18 3 504.875 671.535 129.455 18.940 o
-15 18 4 0.006 -66.982 150.234 16.699 o
-15 19 2 153.388 185.625 217.113 7.950 o
-15 19 3 91.710 211.831 125.965 23.496 o
-14 0 2 477.893 618.228 157.799 13.629 o
-14 0 4 221.867 96.841 108.082 31.391 o
-14 1 1 8.019 -162.483 104.653 34.412 o
-14 1 2 163.381 209.260 144.289 17.830 o
-14 1 3 17.276 157.157 81.355 56.595 o
-14 1 4 32.023 62.338 68.770 79.394 o
-14 1 5 197.423 36.748 145.910 17.533 o
-14 1 6 11.702 108.752 132.400 21.477 o
-14 2 1 259.923 258.036 115.722 26.799 o
-14 2 2 76.027 -74.442 165.365 13.770 o
-14 2 3 448.401 492.424 70.519 52.954 o
-14 2 4 226.856 230.780 82.063 51.950 o
-14 2 5 568.067 456.009 126.198 20.109 o
-14 2 6 96.636 -52.960 166.446 13.584 o
-14 3 1 601.770 878.167 137.009 15.979 o
-14 3 2 347.082 227.926 107.139 30.337 o
-14 3 3 241.430 254.177 87.049 46.069 o
-14 3 4 0.664 -36.555 81.178 57.193 o
-14 3 5 339.797 349.341 115.031 26.158 o
-14 3 6 13.125 238.861 180.497 11.541 o
-14 4 1 603.382 990.352 233.457 6.296 o
-14 4 2 11.419 247.061 109.163 31.415 o
-14 4 3 292.645 405.778 70.542 62.116 o
-14 4 4 967.953 1039.970 130.418 14.038 o
-14 4 5 16.320 70.382 109.703 31.287 o
-14 4 6 437.088 448.540 201.032 8.898 o
-14 4 7 83.111 198.871 219.406 7.805 o
-14 5 1 219.741 400.488 115.379 26.737 o
-14 5 2 2.908 116.825 238.861 6.604 o
-14 5 3 64.672 172.104 83.076 53.822 o
-14 5 4 520.205 686.527 105.599 26.056 o
-14 5 5 13.291 10.808 141.587 18.799 o
-14 5 6 21.838 398.822 189.143 10.471 o
-14 5 7 4.885 -61.607 212.921 8.313 o
-14 6 1 131.173 27.817 101.637 36.158 o
-14 6 2 20.623 -127.701 99.542 38.030 o
-14 6 3 98.481 50.568 67.820 80.747 o
-14 6 4 20.920 17.431 160.970 14.543 o
-14 6 5 403.693 144.830 158.880 14.358 o
-14 6 6 0.314 288.579 185.901 10.877 o
-14 6 7 82.641 -211.840 208.598 8.656 o
-14 7 1 315.528 145.187 119.395 25.253 o
-14 7 2 10.139 -140.920 115.692 28.158 o
-14 7 3 8.813 90.293 68.403 80.330 o
-14 7 4 1164.490 1240.990 203.341 6.790 o
-14 7 5 171.855 -28.101 157.799 15.057 o
-14 7 6 69.945 474.479 208.598 8.579 o
-14 7 7 15.357 8.647 230.214 7.111 o
-14 8 1 6.928 147.892 115.708 28.090 o
-14 8 2 83.402 122.013 117.266 27.224 o
-14 8 3 0.839 -5.245 101.668 36.463 o
-14 8 4 349.965 301.278 73.665 57.627 o
-14 8 5 93.801 -8.647 166.446 13.585 o
-14 8 6 620.049 925.181 225.891 6.702 o
-14 8 7 41.303 -56.203 217.244 7.985 o
-14 9 1 496.792 491.135 128.534 19.868 o
-14 9 2 28.321 -43.089 107.001 32.909 o
-14 9 3 116.873 134.973 71.015 72.562 o
-14 9 4 39.471 97.078 94.212 42.299 o
-14 9 5 8.642 266.962 174.012 12.410 o
-14 9 6 1204.970 1159.720 236.699 5.370 o
-14 10 1 630.653 418.883 177.254 10.907 o
-14 10 2 0.318 -76.225 106.175 33.433 o
-14 10 3 405.832 276.504 79.093 49.779 o
-14 10 4 134.797 224.657 82.984 52.656 o
-14 10 5 718.875 456.105 183.739 9.985 o
-14 10 6 53.741 177.254 199.951 9.406 o
-14 11 1 64.663 -52.368 166.986 13.507 o
-14 11 2 488.056 278.165 227.512 7.043 o
-14 11 3 182.981 263.477 109.756 30.184 o
-14 11 4 36.266 81.853 97.502 39.536 o
-14 11 5 552.589 250.750 171.850 11.936 o
-14 11 6 85.141 474.479 195.628 9.731 o
-14 12 1 4.972 -211.371 197.790 9.634 o
-14 12 2 266.644 213.442 204.275 8.900 o
-14 12 3 29.991 50.709 91.307 45.134 o
-14 12 4 109.003 185.450 86.387 49.309 o
-14 12 5 275.646 357.751 171.850 12.377 o
-14 12 6 568.557 635.521 211.840 7.792 o
-14 13 1 192.059 97.021 117.628 26.742 o
-14 13 2 240.835 346.205 287.498 4.518 o
-14 13 3 4.111 -72.207 79.683 59.358 o
-14 13 4 1390.490 1193.060 111.131 12.606 o
-14 13 5 345.540 344.781 172.931 12.120 o
-14 13 6 630.335 816.018 216.164 7.316 o
-14 14 1 279.588 106.577 126.275 22.929 o
-14 14 2 411.738 438.786 123.280 22.212 o
-14 14 3 161.123 262.099 206.730 8.741 o
-14 14 4 39.573 34.822 90.389 46.049 o
-14 14 5 1327.410 1299.140 220.487 5.712 o
-14 14 6 430.512 316.680 202.113 8.891 o
-14 15 1 3.624 -130.703 140.506 19.091 o
-14 15 2 73.095 86.555 116.593 27.603 o
-14 15 3 177.777 190.764 115.275 27.672 o
-14 15 4 0.304 243.118 201.269 9.289 o
-14 15 5 105.364 -30.263 170.769 12.902 o
-14 15 6 16.167 -56.203 204.275 9.032 o
-14 16 1 350.549 205.696 133.147 20.218 o
-14 16 2 167.519 -79.910 128.367 22.701 o
-14 16 3 2.878 -62.371 86.853 49.964 o
-14 16 4 965.839 766.044 112.915 18.088 o
-14 16 5 38.942 -113.486 188.062 10.655 o
-14 16 6 1479.050 1087.300 249.669 4.681 o
-14 17 1 62.896 99.787 119.457 26.307 o
-14 17 2 357.530 430.130 127.717 21.211 o
-14 17 3 3.636 -20.607 97.038 40.025 o
-14 17 4 465.611 568.271 124.048 21.072 o
-14 17 5 43.900 142.668 197.790 9.620 o
-14 17 6 114.914 -118.890 211.840 8.388 o
-14 18 1 151.309 221.306 124.320 23.914 o
-14 18 2 0.614 -108.284 226.972 7.316 o
-14 18 3 341.854 179.447 105.582 31.473 o
-14 18 4 78.265 250.118 124.105 24.182 o
-14 18 5 33.447 -64.849 197.790 9.633 o
-14 18 6 1.122 -153.476 209.679 8.573 o
-14 19 1 165.188 81.208 136.137 20.132 o
-14 19 2 14.500 202.106 104.390 34.399 o
-14 19 3 182.600 222.586 128.919 22.165 o
-14 19 4 10.998 -52.102 116.007 28.005 o
-14 19 5 526.270 633.360 209.679 7.998 o
-14 20 1 794.600 753.290 172.931 10.469 o
-14 20 2 676.981 739.222 129.400 17.439 o
-14 20 3 46.744 120.791 109.549 31.272 o
-14 20 4 50.207 84.880 121.089 25.638 o
-14 20 5 75.109 -16.212 190.224 10.409 o
-14 21 1 4.108 -132.323 134.680 20.779 o
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0 2 8 319.948 471.123 214.002 7.990 o
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0 3 1 135.203 201.098 6.096 1326.270 o
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13 8 3 234.292 205.217 161.181 14.231 o
13 9 0 1272.680 1354.870 154.557 9.240 o
13 9 1 342.302 356.360 110.100 28.283 o
13 9 2 179.950 276.464 140.626 18.635 o
13 9 3 2.700 64.309 139.094 19.475 o
13 10 0 16.175 82.424 176.173 12.138 o
13 10 1 38.588 253.840 166.986 13.458 o
13 10 2 3.833 -4.302 114.569 28.713 o
13 10 3 703.964 465.184 173.631 11.070 o
13 11 0 118.642 -19.424 136.183 20.254 o
13 11 1 250.473 391.849 113.413 27.414 o
13 11 2 144.624 99.699 118.751 26.412 o
13 11 3 61.386 -71.193 204.275 9.029 o
13 12 0 11.807 33.324 115.465 28.262 o
13 12 1 90.735 47.215 136.724 20.100 o
13 12 2 719.940 446.918 214.542 7.540 o
13 12 3 18.562 -6.440 200.492 9.376 o
13 13 0 258.439 329.849 106.949 30.805 o
13 13 1 42.294 -10.930 117.293 27.379 o
13 13 2 80.688 156.142 375.584 2.670 o
13 14 0 5.105 22.799 101.336 36.698 o
13 14 1 74.153 -49.285 132.400 21.470 o
13 14 2 49.517 -36.843 194.007 10.011 o
13 15 0 603.487 453.423 112.493 23.979 o
13 15 1 141.772 -1.277 118.563 26.642 o
13 15 2 541.148 782.076 160.566 12.714 o
13 16 0 0.214 164.847 153.476 15.980 o
13 16 1 50.846 489.662 312.357 3.848 o
13 16 2 601.313 756.876 159.421 12.698 o
13 17 0 400.445 292.790 310.195 3.864 o
13 17 1 1186.990 1136.280 154.491 10.035 o
13 17 2 420.220 195.818 136.825 18.926 o
13 18 0 212.893 89.033 112.405 29.150 o
13 18 1 123.313 208.148 122.334 24.803 o
13 18 2 90.261 133.400 134.803 20.616 o
13 19 0 3.740 18.897 149.153 16.941 o
13 19 1 33.392 -89.999 123.754 24.602 o
13 19 2 11.054 53.372 101.316 36.694 o
13 20 0 321.919 24.859 220.487 7.674 o
13 20 1 8.862 -123.360 204.275 9.032 o
13 20 2 336.920 409.536 129.122 20.966 o
13 21 0 37.666 10.992 124.931 24.135 o
13 21 1 118.998 106.046 138.324 19.564 o
13 21 2 2.387 51.584 143.495 18.301 o
13 22 0 40.609 84.204 162.663 14.228 o
13 22 1 14.450 -29.625 126.706 23.475 o
13 23 0 885.193 1007.540 150.804 12.035 o
13 23 1 4.033 -248.269 141.057 18.942 o
13 24 0 111.696 295.901 139.925 18.960 o
13 24 1 1.064 -30.430 97.823 39.386 o
13 25 0 3.201 64.354 97.248 39.830 o
13 25 1 116.199 35.702 110.689 30.562 o
13 26 0 471.236 659.744 130.410 18.979 o
13 26 1 41.313 -107.488 117.344 27.357 o
13 27 0 365.026 549.004 121.447 22.750 o
13 27 1 20.909 -23.128 229.123 7.179 o
13 28 0 0.276 80.132 115.171 28.399 o
13 29 0 17.062 -1.211 111.296 30.424 o
13 30 0 189.704 187.503 123.993 23.958 o
14 0 0 39.683 337.215 166.446 13.510 o
14 0 2 1656.440 1261.320 230.214 4.943 o
14 1 0 1064.810 1115.290 139.286 12.119 o
14 1 1 2.671 -2.419 120.325 26.032 o
14 1 2 652.878 720.967 151.668 13.672 o
14 2 0 231.405 865.495 130.169 19.937 o
14 2 1 6.089 30.003 191.845 10.240 o
14 2 2 14.503 212.753 155.644 15.517 o
14 3 0 840.439 1076.550 138.635 13.622 o
14 3 1 1652.730 1729.670 178.875 6.264 o
14 3 2 1014.660 1058.360 193.291 7.859 o
14 4 0 517.065 648.722 129.698 18.875 o
14 4 1 175.741 341.551 131.026 21.292 o
14 4 2 550.334 906.140 178.496 10.373 o
14 5 0 512.155 513.985 145.910 15.757 o
14 5 1 264.006 354.254 275.068 4.925 o
14 5 2 168.748 64.730 229.134 7.154 o
14 6 0 21.174 163.766 158.340 15.005 o
14 6 1 750.867 881.310 143.284 14.042 o
14 6 2 17.921 -67.535 152.335 16.240 o
14 7 0 148.755 150.819 123.280 24.440 o
14 7 1 553.813 525.373 136.776 17.392 o
14 7 2 81.160 198.871 214.002 8.204 o
14 8 0 121.375 -178.992 159.961 14.692 o
14 8 1 8.753 195.343 216.704 8.017 o
14 8 2 21.541 18.285 163.014 14.181 o
14 9 0 303.212 -25.348 415.575 2.177 o
14 9 1 719.127 582.900 144.571 14.815 o
14 10 0 162.021 96.498 124.743 23.919 o
14 10 1 117.242 424.986 209.679 8.479 o
14 11 0 188.774 165.518 116.159 27.270 o
14 11 1 9.041 36.814 129.035 22.632 o
14 12 0 7.862 20.271 253.992 5.842 o
14 12 1 254.872 217.146 157.729 14.800 o
14 13 0 959.350 1049.150 189.143 8.272 o
14 13 1 2.403 213.181 160.502 14.601 o
14 14 0 6.767 393.424 128.125 22.704 o
14 14 1 123.272 420.132 142.524 18.114 o
14 15 0 470.605 573.740 146.991 15.602 o
14 15 1 1605.150 1190.650 178.861 7.043 o
14 16 0 314.436 194.981 199.411 9.302 o
14 16 1 137.138 501.441 149.116 16.455 o
14 17 0 24.772 -129.883 229.674 7.145 o
14 17 1 782.135 1042.470 157.752 11.620 o
14 18 0 311.776 168.762 127.717 22.158 o
14 18 1 11.801 137.030 188.603 10.587 o
14 19 0 82.660 -96.850 135.438 20.513 o
14 20 0 71.945 174.851 252.371 5.907 o
14 21 0 649.525 347.184 262.098 5.256 o
14 22 0 160.250 279.090 272.907 5.034 o
14 23 0 175.003 -229.477 164.284 13.895 o
15 0 0 2457.900 1668.780 321.003 2.492 o
15 1 0 71.166 490.462 329.650 3.454 o
15 2 0 23.461 26.614 162.123 14.336 o
15 3 0 725.500 797.353 163.543 11.646 o
15 4 0 1384.950 2007.070 203.830 5.634 o
15 5 0 56.634 454.165 139.833 18.929 o
15 6 0 107.184 -67.958 146.451 17.531 o
15 7 0 605.995 566.222 157.259 13.344 o
15 8 0 147.626 115.525 134.956 20.483 o
15 9 0 18.477 41.143 183.345 11.210 o
15 10 0 0.686 114.903 185.802 10.913 o
15 11 0 89.184 -42.109 152.805 16.117 o
15 12 0 435.394 550.137 216.164 7.696 o
;
_iucr_refine_instructions_details
;
TITL
CELL 0.71073 11.3506 40.5564 7.2871 90 106.1473 90
ZERR 4 0.0006 0.0019 0.0003 0 0.0016 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl Cu N O S
UNIT 120 92 8 4 28 32 8
DELU 0.003 0.006 O3 O13 O1 O14 O1aa O10 O0aa
SIMU 0.003 0.006 2 O3 O14 O1aa O10 O0aa O13 O1
ISOR 0.01 0.02 O1aa O0aa O13 O14 O1
L.S. 4
PLAN 20
SIZE 0.01 0.1 0.21
TEMP -123.15
list 4
FMAP 2
ACTA
OMIT 1 1 0
OMIT 1 0 0
OMIT 0 4 0
OMIT 1 2 0
WGHT 0.1
FVAR 0.096189 0.721873
REM
REM
REM
Cu1 4 0.63418 0.62462 0.20940 11.00000 0.01731 0.01948 0.02082 =
-0.00891 0.00305 -0.00089
Cl2 3 1.26592 0.47538 0.58695 11.00000 0.03135 0.01950 0.02090 =
-0.00027 0.00681 -0.00290
S4 7 1.04979 0.63235 0.36736 11.00000 0.01757 0.02603 0.02196 =
0.00361 0.00123 -0.00295
Cl5 3 0.35318 0.68311 -0.21620 11.00000 0.03953 0.03417 0.02761 =
-0.00408 0.00773 0.01000
N6 5 0.72046 0.58710 -0.18630 11.00000 0.02240 0.02049 0.01879 =
-0.00794 0.00681 0.00047
AFIX 43
H6 2 0.74921 0.57368 -0.25841 11.00000 -1.20000
AFIX 0
N7 5 0.59289 0.58786 0.02516 11.00000 0.01559 0.01698 0.01740 =
-0.00554 0.00144 0.00048
N8 5 0.81487 0.62990 0.28799 11.00000 0.02342 0.01617 0.01410 =
-0.00183 0.00318 -0.00347
N10 5 0.64006 0.67069 0.30364 11.00000 0.02582 0.02168 0.01804 =
-0.00518 0.00293 0.00264
N11 5 0.90384 0.58174 0.20293 11.00000 0.02031 0.01472 0.02039 =
0.00297 0.00896 0.00003
AFIX 43
H11 2 0.85380 0.56737 0.23211 11.00000 -1.20000
AFIX 0
N12 5 0.49115 0.60808 0.28990 11.00000 0.01529 0.02339 0.01901 =
-0.00524 0.00164 0.00501
C14 1 0.97606 0.57178 0.07998 11.00000 0.01510 0.01937 0.01994 =
-0.00043 0.00659 -0.00127
C16 1 0.77303 0.61885 -0.15672 11.00000 0.02830 0.01730 0.00771 =
0.00013 0.00036 -0.00220
C17 1 0.91014 0.61248 0.27542 11.00000 0.02040 0.02028 0.01030 =
0.00273 0.00142 -0.00354
C19 1 0.85193 0.66067 0.37105 11.00000 0.02456 0.01843 0.01048 =
-0.00179 0.00136 -0.00293
C20 1 0.75362 0.68304 0.37641 11.00000 0.03071 0.01935 0.01108 =
-0.00200 0.00346 -0.00074
C21 1 0.49801 0.56824 0.05524 11.00000 0.01488 0.01991 0.01859 =
-0.00268 0.00134 0.00281
C22 1 1.03837 0.54209 0.11324 11.00000 0.02010 0.01783 0.02815 =
-0.00184 0.00165 0.00115
AFIX 43
H22 2 1.03630 0.52884 0.21982 11.00000 -1.20000
AFIX 0
C23 1 0.36368 0.56060 0.27217 11.00000 0.02214 0.02732 0.03188 =
-0.00283 0.00413 -0.00389
AFIX 43
H23 2 0.33620 0.53981 0.21642 11.00000 -1.20000
AFIX 0
C24 1 0.97386 0.66610 0.42162 11.00000 0.02958 0.02394 0.01824 =
-0.00122 0.00287 -0.00516
AFIX 43
H24 2 1.01246 0.68578 0.47910 11.00000 -1.20000
AFIX 0
C25 1 0.75252 0.67776 -0.15330 11.00000 0.05684 0.01907 0.01788 =
0.00484 0.00302 0.00564
AFIX 43
H25 2 0.70291 0.69688 -0.16214 11.00000 -1.20000
AFIX 0
C26 1 0.63150 0.57510 -0.11669 11.00000 0.01862 0.01556 0.01457 =
0.00033 -0.00139 0.00452
C27 1 1.04862 0.58107 -0.19430 11.00000 0.02890 0.03949 0.02508 =
0.00181 0.00949 -0.00257
AFIX 43
H27 2 1.05481 0.59464 -0.29748 11.00000 -1.20000
AFIX 0
C28 1 0.32060 0.57292 0.41751 11.00000 0.02095 0.03919 0.02851 =
-0.00097 0.00679 -0.00183
AFIX 43
H28 2 0.26223 0.56087 0.46201 11.00000 -1.20000
AFIX 0
C30 1 0.95089 0.65330 -0.10545 11.00000 0.03768 0.03201 0.02000 =
0.00512 0.00252 -0.01088
AFIX 43
H30 2 1.03676 0.65574 -0.08572 11.00000 -1.20000
AFIX 0
C32 1 0.69884 0.64687 -0.17198 11.00000 0.03452 0.02285 0.01420 =
-0.00008 0.00120 0.00641
AFIX 43
H32 2 0.61262 0.64469 -0.19492 11.00000 -1.20000
AFIX 0
C34 1 0.54279 0.68983 0.29414 11.00000 0.02950 0.02777 0.03110 =
-0.00151 0.00537 0.00689
AFIX 43
H34 2 0.46297 0.68131 0.23759 11.00000 -1.20000
AFIX 0
C35 1 0.44692 0.57875 0.20883 11.00000 0.01040 0.02207 0.02167 =
-0.00245 -0.00166 0.00362
C36 1 0.44842 0.61948 0.43312 11.00000 0.02083 0.02871 0.02164 =
-0.00718 0.00286 0.00127
AFIX 43
H36 2 0.47900 0.63987 0.49141 11.00000 -1.20000
AFIX 0
C38 1 0.97824 0.59154 -0.07724 11.00000 0.02030 0.02172 0.01880 =
0.00113 0.00462 -0.00286
C39 1 0.87696 0.68100 -0.12206 11.00000 0.05741 0.02021 0.01873 =
0.00392 0.00394 -0.00784
AFIX 43
H39 2 0.91266 0.70235 -0.11176 11.00000 -1.20000
AFIX 0
C40 1 0.89914 0.62175 -0.11770 11.00000 0.03070 0.02133 0.01207 =
0.00269 0.00655 -0.00256
C41 1 0.55504 0.72195 0.36480 11.00000 0.04879 0.02540 0.03760 =
-0.00258 0.01677 0.01551
AFIX 43
H41 2 0.48479 0.73506 0.35922 11.00000 -1.20000
AFIX 0
C43 1 0.77230 0.71526 0.44634 11.00000 0.04603 0.01718 0.02097 =
-0.00252 0.01157 -0.00510
AFIX 43
H43 2 0.85276 0.72390 0.49516 11.00000 -1.20000
AFIX 0
C44 1 1.10963 0.55137 -0.16358 11.00000 0.02640 0.04190 0.03138 =
-0.00703 0.01167 0.00563
AFIX 43
H44 2 1.15551 0.54436 -0.24747 11.00000 -1.20000
AFIX 0
C45 1 0.36326 0.60299 0.49768 11.00000 0.01789 0.04745 0.02177 =
-0.00628 0.00437 0.00655
AFIX 43
H45 2 0.33363 0.61206 0.59656 11.00000 -1.20000
AFIX 0
C46 1 0.67071 0.73418 0.44252 11.00000 0.05651 0.01343 0.03127 =
-0.00183 0.01566 -0.00010
AFIX 43
H46 2 0.68099 0.75584 0.49413 11.00000 -1.20000
AFIX 0
O2 6 1.24242 0.47786 0.77109 11.00000 0.04729 0.02687 0.04180 =
-0.01194 0.03016 -0.00599
O3 6 1.26506 0.44061 0.54031 11.00000 0.04895 0.02296 0.02800 =
-0.00892 0.01585 -0.00406
O4 6 1.38566 0.48827 0.60426 11.00000 0.05453 0.05964 0.04707 =
-0.02378 0.03016 -0.03824
C6 1 1.10448 0.53186 -0.01253 11.00000 0.01472 0.02870 0.03944 =
-0.00601 0.00727 0.00339
AFIX 43
H6a 2 1.14604 0.51128 0.00693 11.00000 -1.20000
AFIX 0
O7 6 0.40734 0.65442 -0.11213 11.00000 0.07449 0.04094 0.04863 =
0.00401 0.00129 0.01327
O8 6 1.17809 0.49230 0.44636 11.00000 0.09404 0.05936 0.06803 =
0.02641 -0.02828 0.02209
PART 1
O10 6 0.36594 0.71212 -0.09496 21.00000 0.07941 0.03167 0.04225 =
-0.01021 0.02497 0.00920
O13 6 0.23505 0.67875 -0.32014 21.00000 0.03744 0.08999 0.14968 =
0.00519 -0.04674 -0.01331
O14 6 0.42586 0.69034 -0.34497 21.00000 0.11839 0.08510 0.07055 =
0.02286 0.07188 0.04361
PART 0
S1 7 0.55475 0.53961 -0.21673 11.00000 0.02510 0.01927 0.01920 =
-0.00816 0.00374 -0.00253
C2 1 0.46663 0.54192 -0.05952 11.00000 0.01765 0.02239 0.02315 =
-0.00335 0.00480 -0.00187
AFIX 43
H2 2 0.40419 0.52662 -0.05461 11.00000 -1.20000
AFIX 0
C1 1 1.09427 0.73559 0.23955 11.00000 0.03785 0.03701 0.02357 =
0.00015 0.00473 0.00131
N1 5 1.00811 0.74570 0.26751 11.00000 0.04789 0.05063 0.04167 =
0.00192 0.01316 0.01519
C0aa 1 1.20321 0.72111 0.20838 11.00000 0.03685 0.07184 0.06704 =
-0.00366 0.01627 0.00581
AFIX 137
H0aa 2 1.17984 0.70533 0.10257 11.00000 -1.50000
H0ab 2 1.25433 0.73849 0.17684 11.00000 -1.50000
H0ac 2 1.24946 0.70967 0.32456 11.00000 -1.50000
AFIX 0
PART 2
O1 6 0.29794 0.67556 -0.41964 -21.00000 0.07378 0.06327 0.03644 =
0.00177 0.00277 0.00172
O0aa 6 0.24572 0.68543 -0.14649 -21.00000 0.09999 0.16330 0.12835 =
-0.00804 0.06913 0.03277
O1aa 6 0.42631 0.70676 -0.18058 -21.00000 0.08631 0.06729 0.14406 =
0.00094 -0.00782 -0.04629
HKLF 4
END
Q1 1 0.725 0.625 0.2 11 0.05 1.14
Q2 1 0.375 0.625 0 11 0.05 1.08
Q3 1 1.05 0.618056 0.42 11 0.05 0.95
Q4 1 1.4 0.486111 0.62 11 0.05 0.91
Q5 1 1.2 0.506944 0.46 11 0.05 0.89
Q6 1 0.225 0.611111 0.26 11 0.05 0.88
Q7 1 1.05 0.631944 0.26 11 0.05 0.87
Q8 1 0.525 0.638889 -0.02 11 0.05 0.87
Q9 1 0.5 0.548611 0.06 11 0.05 0.86
Q10 1 0.125 0.701389 -0.36 11 0.05 0.86
Q11 1 1.3 0.5 0.52 11 0.05 0.85
Q12 1 0.95 0.694444 0.18 11 0.05 0.85
Q13 1 0.3 0.618056 -0.12 11 0.05 0.85
Q14 1 0.525 0.541667 -0.36 11 0.05 0.85
Q15 1 0.6 0.770833 0.36 11 0.05 0.85
Q16 1 0.95 0.576389 0.14 11 0.05 0.84
Q17 1 0.925 0.736111 0.14 11 0.05 0.84
Q18 1 1.3 0.520833 0.62 11 0.05 0.83
Q19 1 0.95 0.680556 -0.22 11 0.05 0.83
Q20 1 1.175 0.520833 0.32 11 0.05 0.82
REM The information below was added by Olex2.
REM
REM R1 = 0.0669 for 6327 Fo > 4sig(Fo) and 0.1149 for all 9398 data
REM 480 parameters refined using 30 restraints
REM Highest difference peak 1.1352, deepest hole -1.2038
REM Mean Shift 0.0000, Max Shift 0.0008.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1149
REM R1_gt = 0.0669
REM wR_ref = 0.1815
REM GOOF = 1.0893
REM Shift_max = 0.0008
REM Shift_mean = 0.0000
REM Reflections_all = 9398
REM Reflections_gt = 6327
REM Parameters = 480
REM Hole = -1.2038
REM Peak = 1.1352
REM Flack = n/a
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O13 0.0200
O14 0.0200
O1 0.0200
O0aa 0.0200
O1aa 0.0200
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_mo_Chris_Trif_LT5_0m
_database_code_depnum_ccdc_archive 'CCDC 1574887'
_audit_update_record
;
2017-09-16 deposited with the CCDC. 2019-05-14 downloaded from the CCDC.
;
_audit_creation_date 2017-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_chemical_formula_moiety
'C120 H92 Cu4 N28 S8, 8(C F3 O3 S), 2(C2 H3 N), 2(C1 H1.5 N), 1(O), 1(C2 H3)'
_chemical_formula_sum 'C136 H104 Cu4 F24 N32 O25.001 S16'
_chemical_formula_weight 3809.77
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2
_symmetry_Int_Tables_number 15
_cell_length_a 40.4596(19)
_cell_length_b 17.1105(8)
_cell_length_c 23.5882(12)
_cell_angle_alpha 90
_cell_angle_beta 95.1214(18)
_cell_angle_gamma 90
_cell_volume 16264.5(14)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 9892
_cell_measurement_temperature 150
_cell_measurement_theta_max 29.98
_cell_measurement_theta_min 2.20
_exptl_absorpt_coefficient_mu 0.825
_exptl_absorpt_correction_type none
_exptl_crystal_colour 'clear blue'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_primary blue
_exptl_crystal_density_diffrn 1.5557
_exptl_crystal_description block
_exptl_crystal_F_000 7745.6093
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.08
_diffrn_reflns_av_R_equivalents 0.0531
_diffrn_reflns_av_unetI/netI 0.0773
_diffrn_reflns_limit_h_max 57
_diffrn_reflns_limit_h_min -57
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 80137
_diffrn_reflns_theta_full 30.5858
_diffrn_reflns_theta_max 30.59
_diffrn_reflns_theta_min 2.13
_diffrn_ambient_temperature 150.0
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 57
_reflns_limit_h_min -57
_reflns_limit_k_max 24
_reflns_limit_k_min 0
_reflns_limit_l_max 33
_reflns_limit_l_min 0
_reflns_number_gt 15281
_reflns_number_total 24779
_reflns_threshold_expression I>=2u(I)
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max 1.5233
_refine_diff_density_min -1.6240
_refine_diff_density_rms 0.2016
_refine_ls_d_res_high 0.6984
_refine_ls_d_res_low 9.5778
_refine_ls_goodness_of_fit_ref 1.0765
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 101
_refine_ls_number_parameters 1096
_refine_ls_number_reflns 24779
_refine_ls_number_restraints 32
_refine_ls_R_factor_all 0.1297
_refine_ls_R_factor_gt 0.0753
_refine_ls_restrained_S_all 1.0757
_refine_ls_shift/su_max 0.0003
_refine_ls_shift/su_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+49.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1820
_refine_ls_wR_factor_ref 0.2180
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Rigid bond restraints
C8, O12, C70, C71, C68, C69
with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
3. Uiso/Uaniso restraints and constraints
C8 \\sim O12 \\sim C70 \\sim C71 \\sim C68 \\sim C69: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
Sof(C70)=Sof(C71)=Sof(H71a)=Sof(H71b)=Sof(H71c)=1-FVAR(1)
Sof(O12)=Sof(C68)=Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(H69c)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
N4(H4), N5(H5), N11(H11), N14(H14), C1(H1), C2(H2), C3(H3), C4(H4a), C7(H7),
C12(H12), C13(H13), C14(H14a), C15(H15), C18(H18), C19(H19), C20(H20),
C21(H21), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
C32(H32), C33(H33), C36(H36), C41(H41), C42(H42), C43(H43), C44(H44),
C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56),
C63(H63)
5.b Idealised Me refined as rotating group:
C10(H10a,H10b,H10c), C39(H39a,H39b,H39c), C67(H67a,H67b,H67c), C71(H71a,H71b,
H71c), C69(H69a,H69b,H69c)
;
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
_atom_site_disorder_group
Cu1 Cu 0.222630(11) 0.19046(3) 0.19714(2) 0.02668(12) Uani 1.000000 . . 1
Cu2 Cu 0.067420(10) 0.24932(2) -0.03859(2) 0.02522(11) Uani 1.000000 . . 1
S1 S 0.01638(2) 0.07062(5) 0.05949(4) 0.0291(2) Uani 1.000000 . . 1
S2 S 0.13667(3) 0.17566(7) 0.30770(5) 0.0445(3) Uani 1.000000 . . 1
S3 S 0.29445(2) 0.24325(6) 0.06990(4) 0.0326(2) Uani 1.000000 . . 1
S4 S 0.13835(3) 0.38092(7) -0.14364(5) 0.0441(3) Uani 1.000000 . . 1
S5 S 0.05840(2) 0.04123(6) -0.11770(4) 0.0332(2) Uani 1.000000 . . 1
S6 S 0.17921(2) 0.32864(6) 0.07019(4) 0.0339(2) Uani 1.000000 . . 1
S7 S 0.13084(4) -0.18765(7) 0.00954(6) 0.0517(3) Uani 1.000000 . . 1
S8 S 0.17158(5) 0.42148(9) 0.31058(8) 0.0797(6) Uani 1.000000 . . 1
F1 F -0.00043(8) 0.0981(2) -0.15109(15) 0.0694(9) Uani 1.000000 . . 1
F2 F 0.03253(9) 0.0855(2) -0.21771(13) 0.0691(9) Uani 1.000000 . . 1
F3 F 0.00904(8) -0.01479(18) -0.18444(13) 0.0611(8) Uani 1.000000 . . 1
F4 F 0.15539(9) 0.47016(19) 0.06029(17) 0.0772(10) Uani 1.000000 . . 1
F5 F 0.12317(7) 0.3877(2) 0.09673(14) 0.0660(9) Uani 1.000000 . . 1
F6 F 0.16613(9) 0.4315(2) 0.14657(16) 0.0816(11) Uani 1.000000 . . 1
F7 F 0.11465(14) -0.3221(3) -0.0362(3) 0.130(2) Uani 1.000000 . . 1
F8 F 0.15832(12) -0.3259(2) 0.0151(2) 0.1069(15) Uani 1.000000 . . 1
F9 F 0.11291(15) -0.3196(3) 0.0527(3) 0.129(2) Uani 1.000000 . . 1
F10 F 0.1779(2) 0.3229(3) 0.3945(2) 0.150(2) Uani 1.000000 . . 1
F11 F 0.19191(14) 0.4410(3) 0.4163(3) 0.139(2) Uani 1.000000 . . 1
F12 F 0.22356(14) 0.3701(4) 0.3680(4) 0.202(4) Uani 1.000000 . . 1
N1 N 0.02251(8) 0.26629(19) -0.08423(15) 0.0326(7) Uani 1.000000 . . 1
N2 N 0.04075(7) 0.17877(16) 0.00193(13) 0.0231(6) Uani 1.000000 . . 1
N3 N 0.08142(7) 0.11326(16) 0.06302(13) 0.0227(6) Uani 1.000000 . . 1
N4 N 0.10614(7) 0.20127(18) 0.00366(13) 0.0263(6) Uani 1.000000 . . 1
H4 H 0.12521(7) 0.22155(18) -0.00413(13) 0.0315(8) Uiso 1.000000 R . 1
N5 N 0.13762(8) 0.20060(19) 0.19501(15) 0.0313(7) Uani 1.000000 . . 1
H5 H 0.14711(8) 0.19675(19) 0.16298(15) 0.0375(8) Uiso 1.000000 R . 1
N6 N 0.18767(8) 0.17710(18) 0.25067(14) 0.0309(7) Uani 1.000000 . . 1
N7 N 0.25254(9) 0.1453(2) 0.27525(17) 0.0380(8) Uani 1.000000 . . 1
N8 N 0.21444(7) 0.08577(17) 0.15583(13) 0.0259(6) Uani 1.000000 . . 1
N9 N 0.25339(7) 0.20093(17) 0.13978(13) 0.0260(6) Uani 1.000000 . . 1
N10 N 0.27249(7) 0.33080(17) 0.15468(14) 0.0266(6) Uani 1.000000 . . 1
N11 N 0.22954(8) 0.30299(18) 0.21161(15) 0.0302(7) Uani 1.000000 . . 1
H11 H 0.21666(8) 0.32274(18) 0.23614(15) 0.0362(8) Uiso 1.000000 R . 1
N12 N 0.09552(8) 0.31744(18) -0.08404(14) 0.0300(7) Uani 1.000000 . . 1
N13 N 0.06245(9) 0.3654(2) 0.00419(16) 0.0376(8) Uani 1.000000 . . 1
N14 N 0.11767(8) 0.23054(19) -0.14811(15) 0.0330(7) Uani 1.000000 . . 1
H14 H 0.11026(8) 0.18909(19) -0.13114(15) 0.0396(9) Uiso 1.000000 R . 1
N15 N -0.02985(17) 0.3091(4) 0.0773(4) 0.106(2) Uani 1.000000 . . 1
N16 N 0.06047(16) 0.5842(4) 0.2656(3) 0.098(2) Uani 1.000000 . . 1
O1 O 0.07892(8) -0.01317(18) -0.14502(14) 0.0455(8) Uani 1.000000 . . 1
O2 O 0.04444(8) 0.01366(18) -0.06783(13) 0.0441(7) Uani 1.000000 . . 1
O3 O 0.07153(7) 0.11988(17) -0.11238(13) 0.0404(7) Uani 1.000000 . . 1
O4 O 0.21227(7) 0.3606(2) 0.07175(14) 0.0476(8) Uani 1.000000 . . 1
O5 O 0.16393(7) 0.31175(18) 0.01407(12) 0.0369(7) Uani 1.000000 . . 1
O6 O 0.17531(8) 0.2676(2) 0.11147(13) 0.0457(8) Uani 1.000000 . . 1
O7 O 0.09556(11) -0.1667(3) 0.0069(2) 0.0784(13) Uani 1.000000 . . 1
O8 O 0.14677(19) -0.1715(3) -0.0383(3) 0.126(3) Uani 1.000000 . . 1
O9 O 0.14834(13) -0.1718(3) 0.0633(2) 0.0907(15) Uani 1.000000 . . 1
O10 O 0.17555(10) 0.3577(2) 0.27274(19) 0.0693(12) Uani 1.000000 . . 1
O11 O 0.13800(13) 0.4333(4) 0.3232(3) 0.123(2) Uani 1.000000 . . 1
O12 O 0.0121(4) 0.4400(6) 0.2950(7) 0.160(6) Uani 0.501(9) . U 1
O13 O 0.1908(2) 0.4896(3) 0.3019(3) 0.171(4) Uani 1.000000 . . .
C1 C 0.01641(12) 0.3130(3) -0.1296(2) 0.0502(12) Uani 1.000000 . . 1
H1 H 0.03453(12) 0.3378(3) -0.1453(2) 0.0602(15) Uiso 1.000000 R . 1
C2 C -0.01541(13) 0.3264(4) -0.1542(3) 0.0637(16) Uani 1.000000 . . 1
H2 H -0.01924(13) 0.3596(4) -0.1864(3) 0.0764(19) Uiso 1.000000 R . 1
C3 C -0.04123(12) 0.2904(4) -0.1309(3) 0.0620(15) Uani 1.000000 . . 1
H3 H -0.06329(12) 0.2990(4) -0.1470(3) 0.0744(18) Uiso 1.000000 R . 1
C4 C -0.03572(11) 0.2418(3) -0.0844(2) 0.0443(11) Uani 1.000000 . . 1
H4a H -0.05363(11) 0.2175(3) -0.0678(2) 0.0531(13) Uiso 1.000000 R . 1
C5 C -0.00292(9) 0.2296(2) -0.06243(18) 0.0313(8) Uani 1.000000 . . 1
C6 C 0.00705(9) 0.1761(2) -0.01570(17) 0.0267(7) Uani 1.000000 . . 1
C7 C -0.00984(9) 0.1218(2) 0.01194(17) 0.0311(8) Uani 1.000000 . . 1
H7 H -0.03308(9) 0.1132(2) 0.00579(17) 0.0373(10) Uiso 1.000000 R . 1
C8 C 0.04910(8) 0.1271(2) 0.04048(15) 0.0230(7) Uani 1.000000 . U 1
C10 C 0.14171(9) 0.1112(2) 0.06048(17) 0.0303(8) Uani 1.000000 . . 1
H10a H 0.1428(3) 0.0574(6) 0.0464(10) 0.0454(12) Uiso 1.000000 GR . 1
H10b H 0.15954(9) 0.1421(10) 0.0460(10) 0.0454(12) Uiso 1.000000 GR . 1
H10c H 0.1443(3) 0.1110(15) 0.10218(17) 0.0454(12) Uiso 1.000000 GR . 1
C11 C 0.08575(8) 0.0582(2) 0.10987(16) 0.0253(7) Uani 1.000000 . . 1
C12 C 0.09016(10) -0.0204(2) 0.09739(18) 0.0316(8) Uani 1.000000 . . 1
H12 H 0.09005(10) -0.0373(2) 0.05901(18) 0.0379(10) Uiso 1.000000 R . 1
C13 C 0.09472(10) -0.0739(2) 0.1417(2) 0.0366(9) Uani 1.000000 . . 1
H13 H 0.09817(10) -0.1276(2) 0.1338(2) 0.0440(11) Uiso 1.000000 R . 1
C14 C 0.09421(11) -0.0491(2) 0.19689(19) 0.0378(9) Uani 1.000000 . . 1
H14a H 0.09724(11) -0.0860(2) 0.22700(19) 0.0454(11) Uiso 1.000000 R . 1
C15 C 0.08938(10) 0.0288(2) 0.20942(18) 0.0353(9) Uani 1.000000 . . 1
H15 H 0.08884(10) 0.0446(2) 0.24795(18) 0.0424(11) Uiso 1.000000 R . 1
C16 C 0.08524(8) 0.0848(2) 0.16589(16) 0.0260(7) Uani 1.000000 . . 1
C17 C 0.07831(9) 0.1679(2) 0.17963(16) 0.0282(8) Uani 1.000000 . . 1
C18 C 0.04556(10) 0.1921(3) 0.1810(2) 0.0392(10) Uani 1.000000 . . 1
H18 H 0.02812(10) 0.1557(3) 0.1722(2) 0.0470(12) Uiso 1.000000 R . 1
C19 C 0.03791(12) 0.2683(3) 0.1949(2) 0.0509(12) Uani 1.000000 . . 1
H19 H 0.01539(12) 0.2836(3) 0.1957(2) 0.0611(15) Uiso 1.000000 R . 1
C20 C 0.06296(13) 0.3219(3) 0.2076(2) 0.0528(13) Uani 1.000000 . . 1
H20 H 0.05773(13) 0.3746(3) 0.2160(2) 0.0634(15) Uiso 1.000000 R . 1
C21 C 0.09542(12) 0.2988(3) 0.2082(2) 0.0473(11) Uani 1.000000 . . 1
H21 H 0.11270(12) 0.3351(3) 0.2184(2) 0.0567(14) Uiso 1.000000 R . 1
C22 C 0.10327(10) 0.2223(2) 0.19393(17) 0.0311(8) Uani 1.000000 . . 1
C23 C 0.15525(10) 0.1861(2) 0.24489(18) 0.0315(8) Uani 1.000000 . . 1
C24 C 0.17485(13) 0.1578(3) 0.3430(2) 0.0453(11) Uani 1.000000 . . 1
H24 H 0.17850(13) 0.1476(3) 0.3826(2) 0.0544(13) Uiso 1.000000 R . 1
C25 C 0.19916(11) 0.1602(2) 0.30697(19) 0.0363(9) Uani 1.000000 . . 1
C26 C 0.24851(14) 0.1286(3) 0.3748(2) 0.0588(14) Uani 1.000000 . . 1
H26 H 0.23544(14) 0.1291(3) 0.4063(2) 0.0705(17) Uiso 1.000000 R . 1
C27 C 0.28206(16) 0.1118(4) 0.3820(3) 0.0719(18) Uani 1.000000 . . 1
H27 H 0.29230(16) 0.0998(4) 0.4188(3) 0.086(2) Uiso 1.000000 R . 1
C28 C 0.30033(13) 0.1123(3) 0.3366(3) 0.0637(16) Uani 1.000000 . . 1
H28 H 0.32342(13) 0.1012(3) 0.3413(3) 0.076(2) Uiso 1.000000 R . 1
C29 C 0.28512(11) 0.1290(3) 0.2837(2) 0.0487(12) Uani 1.000000 . . 1
H29 H 0.29802(11) 0.1290(3) 0.2520(2) 0.0585(14) Uiso 1.000000 R . 1
C30 C 0.19224(9) 0.0309(2) 0.16682(17) 0.0297(8) Uani 1.000000 . . 1
H30 H 0.17929(9) 0.0381(2) 0.19809(17) 0.0357(9) Uiso 1.000000 R . 1
C31 C 0.18765(10) -0.0355(2) 0.13418(18) 0.0347(9) Uani 1.000000 . . 1
H31 H 0.17130(10) -0.0728(2) 0.14215(18) 0.0416(11) Uiso 1.000000 R . 1
C32 C 0.20675(11) -0.0471(2) 0.0905(2) 0.0400(10) Uani 1.000000 . . 1
H32 H 0.20394(11) -0.0930(2) 0.0679(2) 0.0480(12) Uiso 1.000000 R . 1
C33 C 0.23036(10) 0.0079(2) 0.07855(19) 0.0359(9) Uani 1.000000 . . 1
H33 H 0.24406(10) 0.0003(2) 0.04833(19) 0.0431(11) Uiso 1.000000 R . 1
C34 C 0.23325(9) 0.0742(2) 0.11223(16) 0.0271(7) Uani 1.000000 . . 1
C35 C 0.25577(9) 0.1397(2) 0.10230(16) 0.0276(8) Uani 1.000000 . . 1
C36 C 0.27701(10) 0.1512(2) 0.06281(18) 0.0335(9) Uani 1.000000 . . 1
H36 H 0.28183(10) 0.1141(2) 0.03478(18) 0.0403(10) Uiso 1.000000 R . 1
C37 C 0.27158(8) 0.2603(2) 0.12718(16) 0.0256(7) Uani 1.000000 . . 1
C38 C 0.24924(9) 0.3528(2) 0.19203(17) 0.0289(8) Uani 1.000000 . . 1
C39 C 0.24826(11) 0.4381(2) 0.2068(2) 0.0380(10) Uani 1.000000 . . 1
H39a H 0.2383(7) 0.4676(3) 0.1740(5) 0.0571(14) Uiso 1.000000 GR . 1
H39b H 0.2349(6) 0.4455(3) 0.2391(9) 0.0571(14) Uiso 1.000000 GR . 1
H39c H 0.27088(13) 0.4570(5) 0.2170(13) 0.0571(14) Uiso 1.000000 GR . 1
C40 C 0.29609(9) 0.3864(2) 0.13484(16) 0.0275(8) Uani 1.000000 . . 1
C41 C 0.28589(10) 0.4367(2) 0.09055(17) 0.0310(8) Uani 1.000000 . . 1
H41 H 0.26347(10) 0.4366(2) 0.07467(17) 0.0372(10) Uiso 1.000000 R . 1
C42 C 0.30894(10) 0.4873(2) 0.06958(18) 0.0348(9) Uani 1.000000 . . 1
H42 H 0.30229(10) 0.5220(2) 0.03929(18) 0.0418(10) Uiso 1.000000 R . 1
C43 C 0.34144(10) 0.4867(2) 0.09301(18) 0.0345(9) Uani 1.000000 . . 1
H43 H 0.35710(10) 0.5216(2) 0.07916(18) 0.0414(11) Uiso 1.000000 R . 1
C44 C 0.35120(9) 0.4357(2) 0.13629(18) 0.0326(8) Uani 1.000000 . . 1
H44 H 0.37369(9) 0.4363(2) 0.15177(18) 0.0391(10) Uiso 1.000000 R . 1
C45 C 0.32928(9) 0.3832(2) 0.15836(16) 0.0272(7) Uani 1.000000 . . 1
C46 C 0.34079(9) 0.3297(2) 0.20504(17) 0.0301(8) Uani 1.000000 . . 1
C47 C 0.32661(11) 0.3319(2) 0.25688(17) 0.0350(9) Uani 1.000000 . . 1
H47 H 0.30840(11) 0.3659(2) 0.26089(17) 0.0420(11) Uiso 1.000000 R . 1
C48 C 0.33840(12) 0.2858(3) 0.30266(18) 0.0420(10) Uani 1.000000 . . 1
H48 H 0.32787(12) 0.2872(3) 0.33706(18) 0.0504(12) Uiso 1.000000 R . 1
C49 C 0.36537(11) 0.2380(3) 0.2982(2) 0.0444(11) Uani 1.000000 . . 1
H49 H 0.37393(11) 0.2075(3) 0.3298(2) 0.0533(13) Uiso 1.000000 R . 1
C50 C 0.04365(13) 0.3862(3) 0.0454(2) 0.0532(13) Uani 1.000000 . . 1
H50 H 0.03193(13) 0.3465(3) 0.0634(2) 0.0638(15) Uiso 1.000000 R . 1
C51 C 0.04036(18) 0.4621(4) 0.0631(3) 0.0762(19) Uani 1.000000 . . 1
H51 H 0.02711(18) 0.4745(4) 0.0931(3) 0.091(2) Uiso 1.000000 R . 1
C52 C 0.0568(2) 0.5196(3) 0.0361(3) 0.088(2) Uani 1.000000 . . 1
H52 H 0.0543(2) 0.5728(3) 0.0463(3) 0.106(3) Uiso 1.000000 R . 1
C53 C 0.07671(18) 0.4998(3) -0.0054(3) 0.0702(18) Uani 1.000000 . . 1
H53 H 0.08886(18) 0.5388(3) -0.0233(3) 0.084(2) Uiso 1.000000 R . 1
C54 C 0.07902(12) 0.4220(2) -0.0213(2) 0.0430(10) Uani 1.000000 . . 1
C55 C 0.09902(11) 0.3950(2) -0.06590(18) 0.0372(9) Uani 1.000000 . . 1
C56 C 0.12101(12) 0.4370(3) -0.0936(2) 0.0451(11) Uani 1.000000 . . 1
H56 H 0.12614(12) 0.4905(3) -0.0863(2) 0.0541(13) Uiso 1.000000 R . 1
C57 C 0.11495(9) 0.3014(2) -0.12447(18) 0.0313(8) Uani 1.000000 . . 1
C58 C 0.23436(12) 0.1447(2) 0.3196(2) 0.0401(10) Uani 1.000000 . . 1
C59 C 0.15459(13) 0.4092(3) 0.0940(2) 0.0531(13) Uani 1.000000 . . 1
C60 C 0.02287(12) 0.0528(3) -0.1703(2) 0.0456(11) Uani 1.000000 . . 1
C61 C 0.10902(8) 0.1461(2) 0.04042(15) 0.0229(7) Uani 1.000000 . . 1
C62 C 0.36755(9) 0.2783(2) 0.20051(17) 0.0310(8) Uani 1.000000 . . 1
C63 C 0.37996(11) 0.2347(3) 0.2474(2) 0.0425(10) Uani 1.000000 . . 1
H63 H 0.39876(11) 0.2021(3) 0.2445(2) 0.0511(13) Uiso 1.000000 R . 1
C64 C 0.12940(17) -0.2937(3) 0.0115(3) 0.0651(15) Uani 1.000000 . . 1
C65 C 0.1918(2) 0.3860(5) 0.3755(4) 0.105(3) Uani 1.000000 . . 1
C66 C -0.04277(16) 0.2601(5) 0.0992(3) 0.0767(19) Uani 1.000000 . . 1
C67 C -0.05853(19) 0.1965(4) 0.1275(3) 0.087(2) Uani 1.000000 . . 1
C68 C 0.0812(3) 0.5571(6) 0.2306(6) 0.063(3) Uani 0.501(9) . U 1
C69 C 0.1043(3) 0.5286(6) 0.1962(6) 0.065(3) Uani 0.501(9) . U 1
C70 C 0.0575(3) 0.5273(7) 0.2950(6) 0.071(3) Uani 0.499(9) . U 2
C71 C 0.0557(3) 0.4524(7) 0.3383(6) 0.068(3) Uani 0.499(9) . U 2
H67a H -0.0788(7) 0.181(2) 0.1046(12) 0.130(3) Uiso 1.000000 GR . 1
H67b H -0.0433(5) 0.1520(12) 0.132(2) 0.130(3) Uiso 1.000000 GR . 1
H67c H -0.0642(12) 0.2139(11) 0.1650(10) 0.130(3) Uiso 1.000000 GR . 1
H71a H 0.0376(15) 0.418(3) 0.324(2) 0.102(4) Uiso 0.499(9) GR . 2
H71b H 0.0768(9) 0.424(3) 0.340(3) 0.102(4) Uiso 0.499(9) GR . 2
H71c H 0.052(2) 0.4712(8) 0.3763(11) 0.102(4) Uiso 0.499(9) GR . 2
H69a H 0.1048(16) 0.562(3) 0.1626(19) 0.098(4) Uiso 0.501(9) GR . 1
H69b H 0.1262(5) 0.528(5) 0.2174(13) 0.098(4) Uiso 0.501(9) GR . 1
H69c H 0.0982(12) 0.475(2) 0.184(3) 0.098(4) Uiso 0.501(9) GR . 1
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
Cu1 0.0221(2) 0.0244(2) 0.0352(3) -0.00462(17) 0.01131(18) -0.00352(18)
Cu2 0.0177(2) 0.0236(2) 0.0341(2) -0.00690(16) 0.00111(16) 0.00825(17)
S1 0.0228(4) 0.0292(4) 0.0364(5) -0.0123(4) 0.0088(4) 0.0033(4)
S2 0.0432(6) 0.0496(6) 0.0449(6) 0.0020(5) 0.0274(5) 0.0047(5)
S3 0.0284(5) 0.0345(5) 0.0370(5) -0.0099(4) 0.0152(4) -0.0074(4)
S4 0.0379(6) 0.0400(6) 0.0551(7) -0.0193(5) 0.0074(5) 0.0179(5)
S5 0.0275(5) 0.0358(5) 0.0373(5) -0.0143(4) 0.0082(4) -0.0027(4)
S6 0.0218(4) 0.0463(6) 0.0348(5) -0.0138(4) 0.0090(4) -0.0038(4)
S7 0.0714(9) 0.0423(6) 0.0428(7) -0.0097(6) 0.0127(6) -0.0069(5)
S8 0.1038(13) 0.0455(8) 0.0989(13) 0.0074(8) 0.0598(11) -0.0201(8)
F1 0.0474(17) 0.085(2) 0.075(2) 0.0107(17) -0.0033(15) -0.0118(18)
F2 0.074(2) 0.083(2) 0.0495(18) -0.0187(18) 0.0007(16) 0.0208(16)
F3 0.0593(18) 0.0677(19) 0.0545(18) -0.0288(16) -0.0056(14) -0.0067(15)
F4 0.078(2) 0.0487(18) 0.104(3) -0.0018(17) 0.007(2) -0.0027(18)
F5 0.0358(15) 0.089(2) 0.075(2) 0.0002(15) 0.0146(14) -0.0209(18)
F6 0.077(2) 0.094(3) 0.073(2) -0.007(2) 0.0001(18) -0.047(2)
F7 0.144(4) 0.074(3) 0.161(5) 0.005(3) -0.050(4) -0.057(3)
F8 0.106(3) 0.080(3) 0.133(4) 0.039(3) 0.004(3) 0.015(3)
F9 0.158(5) 0.075(3) 0.162(5) -0.037(3) 0.063(4) 0.005(3)
F10 0.246(8) 0.099(4) 0.101(4) -0.046(4) -0.001(4) -0.009(3)
F11 0.128(4) 0.135(4) 0.151(5) -0.022(3) 0.004(4) -0.090(4)
F12 0.088(4) 0.199(7) 0.307(10) 0.028(4) -0.047(5) -0.161(7)
N1 0.0257(16) 0.0286(16) 0.043(2) -0.0026(13) -0.0011(14) 0.0089(14)
N2 0.0164(13) 0.0225(14) 0.0307(16) -0.0046(11) 0.0031(11) 0.0012(11)
N3 0.0196(14) 0.0219(14) 0.0274(15) -0.0035(11) 0.0053(11) 0.0043(11)
N4 0.0156(13) 0.0309(16) 0.0327(16) -0.0095(12) 0.0039(11) 0.0087(13)
N5 0.0240(15) 0.0341(17) 0.0382(19) -0.0026(13) 0.0165(13) -0.0033(14)
N6 0.0326(17) 0.0245(15) 0.0372(18) -0.0059(13) 0.0126(14) -0.0029(13)
N7 0.0333(19) 0.0289(17) 0.052(2) -0.0053(14) 0.0035(16) 0.0020(15)
N8 0.0209(14) 0.0230(14) 0.0342(17) -0.0037(12) 0.0039(12) -0.0018(12)
N9 0.0199(14) 0.0265(15) 0.0330(17) -0.0053(12) 0.0099(12) -0.0051(12)
N10 0.0202(14) 0.0264(15) 0.0339(17) -0.0072(12) 0.0073(12) -0.0035(12)
N11 0.0275(16) 0.0253(15) 0.0399(18) -0.0015(13) 0.0145(13) -0.0052(13)
N12 0.0252(16) 0.0271(15) 0.0370(18) -0.0109(13) -0.0003(13) 0.0083(13)
N13 0.0381(19) 0.0315(17) 0.043(2) -0.0101(15) 0.0038(15) 0.0028(15)
N14 0.0257(16) 0.0311(17) 0.044(2) -0.0044(13) 0.0116(14) 0.0110(14)
N15 0.080(4) 0.099(5) 0.143(6) -0.038(4) 0.034(4) 0.004(4)
N16 0.082(4) 0.065(4) 0.139(6) 0.001(3) -0.033(4) 0.004(4)
O1 0.0363(16) 0.0446(17) 0.057(2) -0.0106(14) 0.0117(14) -0.0106(15)
O2 0.0402(17) 0.0500(18) 0.0430(18) -0.0230(14) 0.0086(13) 0.0038(14)
O3 0.0373(16) 0.0404(16) 0.0453(17) -0.0207(13) 0.0133(13) -0.0063(13)
O4 0.0257(15) 0.072(2) 0.0455(18) -0.0219(15) 0.0061(13) 0.0049(16)
O5 0.0263(14) 0.0506(17) 0.0348(15) -0.0133(13) 0.0088(11) -0.0053(13)
O6 0.0372(17) 0.062(2) 0.0397(17) -0.0136(15) 0.0133(13) 0.0010(15)
O7 0.069(3) 0.078(3) 0.088(3) 0.012(2) 0.003(2) -0.023(2)
O8 0.214(7) 0.063(3) 0.118(4) 0.025(4) 0.111(5) 0.025(3)
O9 0.095(4) 0.103(4) 0.072(3) -0.026(3) -0.004(3) -0.038(3)
O10 0.078(3) 0.044(2) 0.093(3) 0.0032(19) 0.052(2) -0.0154(19)
O11 0.086(4) 0.142(5) 0.144(5) 0.044(3) 0.031(3) -0.076(4)
O12 0.223(12) 0.058(6) 0.223(11) 0.031(6) 0.149(8) 0.041(6)
O13 0.288(10) 0.044(3) 0.208(7) -0.045(4) 0.166(7) -0.040(4)
C1 0.041(3) 0.054(3) 0.054(3) -0.005(2) -0.006(2) 0.024(2)
C2 0.045(3) 0.074(4) 0.068(4) -0.001(3) -0.017(3) 0.031(3)
C3 0.031(2) 0.081(4) 0.070(4) 0.006(3) -0.018(2) 0.020(3)
C4 0.024(2) 0.048(3) 0.060(3) -0.0033(18) -0.0038(19) -0.001(2)
C5 0.0215(18) 0.0284(18) 0.043(2) -0.0003(15) -0.0002(15) -0.0030(16)
C6 0.0179(16) 0.0254(17) 0.037(2) -0.0034(14) 0.0029(14) -0.0026(14)
C7 0.0182(17) 0.0328(19) 0.043(2) -0.0090(15) 0.0080(15) -0.0016(16)
C8 0.0179(16) 0.0205(16) 0.0315(18) -0.0061(13) 0.0082(13) -0.0007(13)
C10 0.0207(17) 0.035(2) 0.036(2) 0.0013(15) 0.0053(15) 0.0054(16)
C11 0.0191(16) 0.0257(17) 0.0321(19) -0.0043(14) 0.0069(14) 0.0066(14)
C12 0.034(2) 0.0260(18) 0.035(2) -0.0031(16) 0.0078(16) 0.0018(15)
C13 0.034(2) 0.0232(18) 0.054(3) -0.0009(16) 0.0063(18) 0.0057(17)
C14 0.038(2) 0.035(2) 0.041(2) -0.0006(18) 0.0046(18) 0.0145(18)
C15 0.038(2) 0.038(2) 0.031(2) -0.0024(18) 0.0084(17) 0.0077(16)
C16 0.0185(16) 0.0285(18) 0.0319(19) -0.0019(14) 0.0063(14) 0.0030(14)
C17 0.0255(18) 0.0329(19) 0.0271(19) 0.0008(15) 0.0076(14) 0.0013(15)
C18 0.029(2) 0.041(2) 0.048(3) 0.0012(18) 0.0039(18) -0.0098(19)
C19 0.033(2) 0.057(3) 0.062(3) 0.013(2) 0.002(2) -0.011(2)
C20 0.047(3) 0.041(3) 0.072(4) 0.011(2) 0.015(2) -0.014(2)
C21 0.039(2) 0.038(2) 0.068(3) -0.005(2) 0.018(2) -0.007(2)
C22 0.0280(19) 0.0316(19) 0.035(2) -0.0009(16) 0.0122(16) 0.0009(16)
C23 0.031(2) 0.0278(18) 0.039(2) -0.0044(16) 0.0194(16) -0.0019(15)
C24 0.057(3) 0.047(3) 0.035(2) 0.004(2) 0.017(2) 0.0053(19)
C25 0.041(2) 0.0290(19) 0.041(2) -0.0073(17) 0.0118(18) 0.0005(16)
C26 0.059(3) 0.065(3) 0.051(3) -0.012(3) -0.002(2) 0.013(3)
C27 0.067(4) 0.074(4) 0.070(4) -0.018(3) -0.022(3) 0.026(3)
C28 0.038(3) 0.055(3) 0.095(5) -0.011(2) -0.014(3) 0.028(3)
C29 0.032(2) 0.036(2) 0.078(4) -0.0039(19) 0.000(2) 0.009(2)
C30 0.0238(18) 0.0295(18) 0.036(2) -0.0028(15) 0.0039(15) 0.0058(15)
C31 0.027(2) 0.032(2) 0.044(2) -0.0082(16) -0.0004(17) 0.0043(17)
C32 0.044(2) 0.027(2) 0.047(3) -0.0090(18) -0.0008(19) -0.0099(17)
C33 0.035(2) 0.034(2) 0.040(2) -0.0077(17) 0.0080(17) -0.0091(17)
C34 0.0196(17) 0.0268(17) 0.035(2) -0.0029(14) 0.0017(14) -0.0029(14)
C35 0.0212(17) 0.0273(17) 0.035(2) -0.0036(14) 0.0067(14) -0.0043(15)
C36 0.032(2) 0.0288(19) 0.042(2) -0.0083(16) 0.0122(17) -0.0097(16)
C37 0.0139(15) 0.0306(18) 0.0330(19) -0.0018(13) 0.0054(13) -0.0020(14)
C38 0.0229(18) 0.0285(18) 0.036(2) -0.0051(15) 0.0072(15) -0.0036(15)
C39 0.035(2) 0.0278(19) 0.053(3) -0.0046(17) 0.0146(19) -0.0074(18)
C40 0.0236(18) 0.0259(17) 0.034(2) -0.0097(14) 0.0103(15) -0.0052(14)
C41 0.0258(19) 0.0307(19) 0.037(2) -0.0023(15) 0.0034(15) 0.0003(16)
C42 0.036(2) 0.031(2) 0.038(2) -0.0060(17) 0.0064(17) 0.0034(16)
C43 0.030(2) 0.0303(19) 0.045(2) -0.0104(16) 0.0117(17) 0.0018(17)
C44 0.0217(18) 0.0296(19) 0.047(2) -0.0058(15) 0.0039(16) -0.0017(17)
C45 0.0249(18) 0.0272(18) 0.0299(19) -0.0072(15) 0.0052(14) -0.0021(14)
C46 0.0239(18) 0.0318(19) 0.034(2) -0.0122(15) 0.0017(15) 0.0018(15)
C47 0.035(2) 0.037(2) 0.033(2) -0.0075(17) 0.0044(16) -0.0047(16)
C48 0.052(3) 0.046(2) 0.029(2) -0.015(2) 0.0066(19) -0.0000(18)
C49 0.040(2) 0.053(3) 0.040(2) -0.010(2) -0.0023(19) 0.015(2)
C50 0.054(3) 0.044(3) 0.063(3) -0.008(2) 0.016(3) -0.007(2)
C51 0.097(5) 0.054(3) 0.082(5) -0.008(3) 0.034(4) -0.020(3)
C52 0.144(7) 0.038(3) 0.088(5) -0.012(4) 0.038(5) -0.021(3)
C53 0.116(5) 0.034(3) 0.064(4) -0.028(3) 0.024(4) -0.007(2)
C54 0.052(3) 0.031(2) 0.045(3) -0.012(2) -0.001(2) 0.0039(18)
C55 0.042(2) 0.0297(19) 0.038(2) -0.0117(18) -0.0046(18) 0.0083(16)
C56 0.051(3) 0.033(2) 0.051(3) -0.021(2) 0.001(2) 0.0113(19)
C57 0.0194(17) 0.033(2) 0.041(2) -0.0113(15) 0.0002(15) 0.0138(16)
C58 0.044(2) 0.030(2) 0.045(3) -0.0057(18) 0.0023(19) 0.0040(18)
C59 0.044(3) 0.056(3) 0.060(3) -0.008(2) 0.005(2) -0.019(3)
C60 0.042(3) 0.054(3) 0.041(3) -0.013(2) 0.006(2) -0.001(2)
C61 0.0167(15) 0.0271(17) 0.0253(17) -0.0052(13) 0.0036(13) 0.0000(13)
C62 0.0236(18) 0.038(2) 0.032(2) -0.0102(16) 0.0026(15) 0.0059(16)
C63 0.030(2) 0.048(3) 0.049(3) -0.0043(19) 0.0008(18) 0.013(2)
C64 0.072(4) 0.052(3) 0.072(4) -0.001(3) 0.006(3) 0.004(3)
C65 0.080(5) 0.093(6) 0.143(8) -0.014(4) 0.009(5) -0.070(6)
C66 0.050(3) 0.097(5) 0.084(5) -0.023(3) 0.013(3) -0.009(4)
C67 0.085(5) 0.090(5) 0.090(5) -0.026(4) 0.032(4) 0.001(4)
C68 0.063(6) 0.041(4) 0.084(7) -0.000(4) -0.004(4) -0.006(4)
C69 0.065(6) 0.043(4) 0.086(7) -0.001(4) -0.002(4) -0.007(4)
C70 0.065(6) 0.053(5) 0.093(7) -0.009(3) -0.006(4) -0.007(3)
C71 0.057(5) 0.048(4) 0.097(6) -0.014(3) -0.008(3) -0.008(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
Cu1 N6 1.992(3) . ?
Cu1 N7 2.249(4) . ?
Cu1 N8 2.052(3) . ?
Cu1 N9 1.926(3) . ?
Cu1 N11 1.971(3) . ?
Cu2 N1 2.048(3) . ?
Cu2 N2 1.929(3) . ?
Cu2 N4 1.961(3) . ?
Cu2 N12 2.005(3) . ?
Cu2 N13 2.245(4) . ?
S1 C7 1.714(4) . ?
S1 C8 1.730(3) . ?
S2 C23 1.730(4) . ?
S2 C24 1.715(5) . ?
S3 C36 1.727(4) . ?
S3 C37 1.729(4) . ?
S4 C56 1.719(5) . ?
S4 C57 1.740(4) . ?
S5 O1 1.438(3) . ?
S5 O2 1.430(3) . ?
S5 O3 1.448(3) . ?
S5 C60 1.824(5) . ?
S6 O4 1.442(3) . ?
S6 O5 1.440(3) . ?
S6 O6 1.446(3) . ?
S6 C59 1.818(5) . ?
S7 O7 1.468(5) . ?
S7 O8 1.377(5) . ?
S7 O9 1.422(5) . ?
S7 C64 1.816(6) . ?
S8 O10 1.428(4) . ?
S8 O11 1.431(5) . ?
S8 O13 1.426(6) . ?
S8 C65 1.778(11) . ?
F1 C60 1.330(6) . ?
F2 C60 1.340(5) . ?
F3 C60 1.315(5) . ?
F4 C59 1.314(7) . ?
F5 C59 1.330(6) . ?
F6 C59 1.341(6) . ?
F7 C64 1.319(7) . ?
F8 C64 1.289(7) . ?
F9 C64 1.305(8) . ?
F10 C65 1.314(11) . ?
F11 C65 1.345(8) . ?
F12 C65 1.341(9) . ?
N1 C1 1.341(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.390(4) . ?
N2 C8 1.291(5) . ?
N3 C8 1.387(4) . ?
N3 C11 1.451(4) . ?
N3 C61 1.397(4) . ?
N4 C61 1.281(4) . ?
N5 C22 1.437(5) . ?
N5 C23 1.343(5) . ?
N6 C23 1.316(5) . ?
N6 C25 1.398(6) . ?
N7 C29 1.345(6) . ?
N7 C58 1.333(6) . ?
N8 C30 1.341(5) . ?
N8 C34 1.348(5) . ?
N9 C35 1.380(5) . ?
N9 C37 1.304(5) . ?
N10 C37 1.369(5) . ?
N10 C38 1.397(5) . ?
N10 C40 1.455(4) . ?
N11 C38 1.280(5) . ?
N12 C55 1.397(5) . ?
N12 C57 1.318(5) . ?
N13 C50 1.335(6) . ?
N13 C54 1.349(5) . ?
N14 C57 1.343(5) . ?
N14 C62 1.428(5) 7 ?
N15 C66 1.136(9) . ?
N16 C68 1.313(14) . ?
C1 C2 1.384(7) . ?
C2 C3 1.370(8) . ?
C3 C4 1.378(7) . ?
C4 C5 1.396(6) . ?
C5 C6 1.462(5) . ?
C6 C7 1.355(5) . ?
C10 C61 1.489(5) . ?
C11 C12 1.392(5) . ?
C11 C16 1.399(5) . ?
C12 C13 1.390(6) . ?
C13 C14 1.370(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.404(5) . ?
C16 C17 1.490(5) . ?
C17 C18 1.391(6) . ?
C17 C22 1.393(5) . ?
C18 C19 1.386(6) . ?
C19 C20 1.381(7) . ?
C20 C21 1.371(7) . ?
C21 C22 1.394(6) . ?
C24 C25 1.356(6) . ?
C25 C58 1.453(6) . ?
C26 C27 1.383(8) . ?
C26 C58 1.401(7) . ?
C27 C28 1.354(9) . ?
C28 C29 1.371(8) . ?
C30 C31 1.375(6) . ?
C31 C32 1.357(6) . ?
C32 C33 1.387(6) . ?
C33 C34 1.384(5) . ?
C34 C35 1.476(5) . ?
C35 C36 1.337(5) . ?
C38 C39 1.503(5) . ?
C40 C41 1.387(6) . ?
C40 C45 1.407(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.380(6) . ?
C43 C44 1.373(6) . ?
C44 C45 1.395(5) . ?
C45 C46 1.476(5) . ?
C46 C47 1.397(6) . ?
C46 C62 1.407(6) . ?
C47 C48 1.387(6) . ?
C48 C49 1.375(7) . ?
C49 C63 1.384(7) . ?
C50 C51 1.373(8) . ?
C51 C52 1.376(9) . ?
C52 C53 1.365(9) . ?
C53 C54 1.387(7) . ?
C54 C55 1.459(7) . ?
C55 C56 1.356(6) . ?
C62 C63 1.390(6) . ?
C66 C67 1.455(10) . ?
C68 C69 1.380(18) . ?
C70 C71 1.644(19) . ?
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
N7 Cu1 N6 78.57(14) . . ?
N8 Cu1 N6 96.15(12) . . ?
N8 Cu1 N7 98.14(12) . . ?
N9 Cu1 N6 174.72(13) . . ?
N9 Cu1 N7 105.85(13) . . ?
N9 Cu1 N8 80.49(12) . . ?
N11 Cu1 N6 95.75(13) . . ?
N11 Cu1 N7 97.81(13) . . ?
N11 Cu1 N8 161.70(14) . . ?
N11 Cu1 N9 86.57(13) . . ?
N2 Cu2 N1 80.79(13) . . ?
N4 Cu2 N1 163.25(13) . . ?
N4 Cu2 N2 86.71(12) . . ?
N12 Cu2 N1 98.94(13) . . ?
N12 Cu2 N2 176.55(13) . . ?
N12 Cu2 N4 92.87(12) . . ?
N13 Cu2 N1 90.00(13) . . ?
N13 Cu2 N2 104.74(13) . . ?
N13 Cu2 N4 104.00(13) . . ?
N13 Cu2 N12 78.69(13) . . ?
C8 S1 C7 89.32(17) . . ?
C24 S2 C23 89.6(2) . . ?
C37 S3 C36 89.25(18) . . ?
C57 S4 C56 89.6(2) . . ?
O2 S5 O1 116.2(2) . . ?
O3 S5 O1 114.73(18) . . ?
O3 S5 O2 113.84(18) . . ?
C60 S5 O1 102.6(2) . . ?
C60 S5 O2 104.5(2) . . ?
C60 S5 O3 102.6(2) . . ?
O5 S6 O4 114.88(18) . . ?
O6 S6 O4 114.4(2) . . ?
O6 S6 O5 114.25(18) . . ?
C59 S6 O4 103.7(2) . . ?
C59 S6 O5 103.5(2) . . ?
C59 S6 O6 104.1(2) . . ?
O8 S7 O7 116.2(4) . . ?
O9 S7 O7 113.3(3) . . ?
O9 S7 O8 117.4(4) . . ?
C64 S7 O7 102.2(3) . . ?
C64 S7 O8 103.9(3) . . ?
C64 S7 O9 100.5(3) . . ?
O11 S8 O10 113.6(3) . . ?
C65 S8 O10 102.1(3) . . ?
C65 S8 O11 104.0(4) . . ?
C1 N1 Cu2 126.5(3) . . ?
C5 N1 Cu2 113.9(3) . . ?
C5 N1 C1 119.4(4) . . ?
C6 N2 Cu2 116.7(2) . . ?
C8 N2 Cu2 130.9(2) . . ?
C8 N2 C6 112.1(3) . . ?
C11 N3 C8 116.7(3) . . ?
C61 N3 C8 122.9(3) . . ?
C61 N3 C11 120.3(3) . . ?
C61 N4 Cu2 132.4(2) . . ?
C23 N5 C22 120.0(3) . . ?
C23 N6 Cu1 132.7(3) . . ?
C25 N6 Cu1 115.6(3) . . ?
C25 N6 C23 111.5(3) . . ?
C29 N7 Cu1 129.9(3) . . ?
C58 N7 Cu1 110.6(3) . . ?
C58 N7 C29 119.0(4) . . ?
C30 N8 Cu1 127.0(3) . . ?
C34 N8 Cu1 114.4(2) . . ?
C34 N8 C30 118.6(3) . . ?
C35 N9 Cu1 117.8(2) . . ?
C37 N9 Cu1 130.2(3) . . ?
C37 N9 C35 111.9(3) . . ?
C38 N10 C37 123.0(3) . . ?
C40 N10 C37 114.5(3) . . ?
C40 N10 C38 121.7(3) . . ?
C38 N11 Cu1 132.1(3) . . ?
C55 N12 Cu2 115.8(3) . . ?
C57 N12 Cu2 132.0(3) . . ?
C57 N12 C55 111.6(3) . . ?
C50 N13 Cu2 130.0(3) . . ?
C54 N13 Cu2 111.5(3) . . ?
C54 N13 C50 118.1(4) . . ?
C62 N14 C57 120.7(3) 7 . ?
C2 C1 N1 122.1(5) . . ?
C3 C2 C1 118.1(5) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 117.8(4) . . ?
C4 C5 N1 121.5(4) . . ?
C6 C5 N1 114.3(3) . . ?
C6 C5 C4 124.2(4) . . ?
C5 C6 N2 113.7(3) . . ?
C7 C6 N2 113.7(3) . . ?
C7 C6 C5 132.5(3) . . ?
C6 C7 S1 110.9(3) . . ?
N2 C8 S1 114.0(3) . . ?
N3 C8 S1 121.5(3) . . ?
N3 C8 N2 124.4(3) . . ?
C12 C11 N3 118.4(3) . . ?
C16 C11 N3 119.8(3) . . ?
C16 C11 C12 121.8(3) . . ?
C13 C12 C11 119.2(4) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 121.1(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C11 117.2(3) . . ?
C17 C16 C11 122.3(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 119.1(3) . . ?
C22 C17 C16 123.0(3) . . ?
C22 C17 C18 117.8(4) . . ?
C19 C18 C17 121.2(4) . . ?
C20 C19 C18 120.1(4) . . ?
C21 C20 C19 119.6(4) . . ?
C22 C21 C20 120.5(4) . . ?
C17 C22 N5 120.7(3) . . ?
C21 C22 N5 118.6(4) . . ?
C21 C22 C17 120.7(4) . . ?
N5 C23 S2 122.1(3) . . ?
N6 C23 S2 113.9(3) . . ?
N6 C23 N5 124.0(3) . . ?
C25 C24 S2 111.3(4) . . ?
C24 C25 N6 113.8(4) . . ?
C58 C25 N6 118.0(4) . . ?
C58 C25 C24 128.2(4) . . ?
C58 C26 C27 118.1(6) . . ?
C28 C27 C26 120.0(5) . . ?
C29 C28 C27 119.2(5) . . ?
C28 C29 N7 122.2(5) . . ?
C31 C30 N8 122.0(4) . . ?
C32 C31 C30 119.2(4) . . ?
C33 C32 C31 120.3(4) . . ?
C34 C33 C32 117.6(4) . . ?
C33 C34 N8 122.3(3) . . ?
C35 C34 N8 114.1(3) . . ?
C35 C34 C33 123.6(3) . . ?
C34 C35 N9 113.3(3) . . ?
C36 C35 N9 114.8(3) . . ?
C36 C35 C34 131.9(3) . . ?
C35 C36 S3 110.5(3) . . ?
N9 C37 S3 113.5(3) . . ?
N10 C37 S3 121.7(3) . . ?
N10 C37 N9 124.8(3) . . ?
N11 C38 N10 121.6(3) . . ?
C39 C38 N10 116.2(3) . . ?
C39 C38 N11 122.2(3) . . ?
C41 C40 N10 119.2(3) . . ?
C45 C40 N10 118.6(3) . . ?
C45 C40 C41 122.0(3) . . ?
C42 C41 C40 119.2(4) . . ?
C43 C42 C41 119.8(4) . . ?
C44 C43 C42 120.2(4) . . ?
C45 C44 C43 122.4(4) . . ?
C44 C45 C40 116.4(3) . . ?
C46 C45 C40 123.0(3) . . ?
C46 C45 C44 120.6(3) . . ?
C47 C46 C45 120.6(4) . . ?
C62 C46 C45 121.7(4) . . ?
C62 C46 C47 117.6(4) . . ?
C48 C47 C46 121.8(4) . . ?
C49 C48 C47 119.9(4) . . ?
C63 C49 C48 119.6(4) . . ?
C51 C50 N13 123.4(5) . . ?
C52 C51 C50 118.1(6) . . ?
C53 C52 C51 119.7(5) . . ?
C54 C53 C52 119.3(5) . . ?
C53 C54 N13 121.4(5) . . ?
C55 C54 N13 115.1(4) . . ?
C55 C54 C53 123.6(4) . . ?
C54 C55 N12 118.3(4) . . ?
C56 C55 N12 114.2(4) . . ?
C56 C55 C54 127.5(4) . . ?
C55 C56 S4 111.1(3) . . ?
N12 C57 S4 113.5(3) . . ?
N14 C57 S4 122.1(3) . . ?
N14 C57 N12 124.4(3) . . ?
C25 C58 N7 115.9(4) . . ?
C26 C58 N7 121.5(5) . . ?
C26 C58 C25 122.6(5) . . ?
F4 C59 S6 111.8(4) . . ?
F5 C59 S6 111.0(4) . . ?
F5 C59 F4 108.9(5) . . ?
F6 C59 S6 110.3(4) . . ?
F6 C59 F4 107.9(4) . . ?
F6 C59 F5 106.8(4) . . ?
F1 C60 S5 111.8(3) . . ?
F2 C60 S5 110.0(3) . . ?
F2 C60 F1 108.1(4) . . ?
F3 C60 S5 111.6(4) . . ?
F3 C60 F1 107.5(4) . . ?
F3 C60 F2 107.7(4) . . ?
N4 C61 N3 121.8(3) . . ?
C10 C61 N3 115.8(3) . . ?
C10 C61 N4 122.4(3) . . ?
C46 C62 N14 121.1(3) . 7 ?
C63 C62 N14 118.8(4) . 7 ?
C63 C62 C46 120.1(4) . . ?
C62 C63 C49 121.0(4) . . ?
F7 C64 S7 111.0(5) . . ?
F8 C64 S7 113.4(5) . . ?
F8 C64 F7 103.7(6) . . ?
F9 C64 S7 112.2(5) . . ?
F9 C64 F7 106.8(6) . . ?
F9 C64 F8 109.2(6) . . ?
F10 C65 S8 113.4(6) . . ?
F11 C65 S8 110.4(7) . . ?
F11 C65 F10 107.8(8) . . ?
F12 C65 S8 109.2(8) . . ?
F12 C65 F10 108.9(9) . . ?
F12 C65 F11 107.1(6) . . ?
C67 C66 N15 178.6(8) . . ?
C69 C68 N16 176.9(12) . . ?
_smtbx_masks_special_details ?
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 0.240 0.750 29.5 4.2 ?
2 0.000 0.760 0.250 29.5 4.2 ?
3 0.250 0.250 0.500 98.4 29.1 ?
4 0.250 0.750 1.000 98.4 29.1 ?
5 0.500 0.260 0.250 29.5 4.2 ?
6 0.500 0.740 0.750 29.5 4.2 ?
7 0.750 0.250 1.000 98.4 29.1 ?
8 0.750 0.750 0.500 98.4 29.1 ?
_shelx_fab_file
;
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-57 1 3 -2.9167 0.0000
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57 1 1 -0.7849 0.0000
57 3 0 4.1944 0.0000
0 0 0 0.0 0.0
;
_iucr_refine_fcf_details
;
data_mo_Chris_Trif_LT5_0m_CCDC1
_computing_structure_refinement 'olex2.refine (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+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_Int_Tables_number 15
_cell_length_a 40.4596(19)
_cell_length_b 17.1105(8)
_cell_length_c 23.5882(12)
_cell_angle_alpha 90
_cell_angle_beta 95.1214(18)
_cell_angle_gamma 90
_cell_volume 16264.5(14)
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
-57 1 1 985.940 4437.410 1316.910 10.824 o
-57 1 2 962.726 5210.380 1245.340 11.838 o
-57 1 3 92.157 2547.930 1145.140 14.939 o
-57 1 4 60.840 3578.560 1188.080 13.707 o
-57 1 5 1435.190 3607.180 1202.390 12.767 o
-57 1 6 1209.830 1703.390 1130.820 14.936 o
-57 1 7 2237.510 1932.420 1130.820 14.280 o
-57 1 8 148.171 1517.310 1202.390 13.777 o
-57 3 1 323.027 3478.360 1273.970 11.926 o
-57 3 2 1277.520 3220.700 1231.020 12.386 o
-57 3 3 1453.470 3449.730 1202.390 12.796 o
-57 3 4 23.074 1253.220 973.367 20.995 o
-57 3 5 300.406 2247.330 1231.020 12.973 o
-57 3 6 4296.350 5024.290 1316.910 9.468 o
-56 2 1 741.546 5095.860 1231.020 12.211 o
-56 2 2 9834.430 12095.500 1646.140 4.751 o
-56 2 3 817.183 4294.270 1145.140 14.097 o
-56 2 4 863.828 3306.590 1087.880 15.763 o
-56 2 5 121.977 2347.530 1073.570 16.950 o
-56 2 6 1430.640 2633.820 1130.820 14.549 o
-56 2 7 1317.470 3378.160 1188.080 13.162 o
-56 2 8 11332.900 12224.300 1760.650 4.117 o
-56 2 9 1557.590 2462.050 1173.770 13.568 o
-56 2 10 0.923 500.998 1173.770 14.699 o
-56 4 1 4284.730 6899.460 1402.790 8.241 o
-56 4 2 784.487 4523.290 1316.910 10.878 o
-56 4 3 566.905 4108.180 1188.080 13.350 o
-56 4 4 6525.090 5067.240 844.539 15.041 o
-56 4 5 2832.640 2792.940 2125.660 4.306 o
-56 4 6 7340.520 5582.550 873.168 13.357 o
-56 4 7 1207.030 1587.090 1066.410 16.706 o
-56 4 8 3379.220 4208.380 1331.220 9.805 o
-56 4 9 7791.360 9561.900 1545.940 5.880 o
-56 6 1 65.813 701.397 715.711 38.691 o
-56 6 2 765.753 1073.570 715.711 36.251 o
-56 6 3 738.775 2102.810 1710.550 6.796 o
-56 6 4 649.235 -85.885 744.340 35.307 o
-55 1 1 2377.180 5969.030 1188.080 11.930 o
-55 1 2 16.101 2619.500 1002.000 19.316 o
-55 1 3 8205.100 13068.900 1631.820 5.021 o
-55 1 4 414.961 3549.930 1059.250 16.785 o
-55 1 5 243.703 1631.820 1016.310 19.001 o
-55 1 6 726.801 2562.250 1044.940 17.346 o
-55 1 7 595.624 329.227 987.681 20.317 o
-55 1 8 1279.560 543.941 1016.310 18.627 o
-55 1 9 163.444 -71.571 1044.940 18.568 o
-55 1 10 530.975 343.541 1016.310 19.259 o
-55 1 11 9226.820 8617.160 1345.540 6.740 o
-55 1 12 166.648 157.456 1116.510 16.237 o
-55 1 13 1362.450 2003.990 1159.450 14.098 o
-55 3 1 138.476 1746.340 1102.200 16.271 o
-55 3 2 6822.980 10979.000 1774.960 4.862 o
-55 3 3 2884.740 4823.890 1116.510 13.248 o
-55 3 4 507.063 2011.900 1109.350 15.797 o
-55 3 5 40.146 857.422 559.216 61.929 o
-55 3 6 1325.610 2566.630 1903.790 5.450 o
-55 3 7 3590.730 3266.730 1266.810 10.777 o
-55 3 8 836.614 744.340 1145.140 15.014 o
-55 3 9 1621.290 1345.540 1130.820 14.807 o
-55 3 10 1392.250 3678.760 1245.340 11.981 o
-55 3 11 1356.040 1717.710 1188.080 13.541 o
-55 3 12 34.021 1345.540 1216.710 13.533 o
-55 5 1 2110.970 6069.230 1359.850 9.570 o
-55 5 2 3697.880 7228.680 1445.740 7.977 o
-55 5 3 270.542 2527.050 1839.380 5.917 o
-55 5 4 232.325 2000.820 1789.280 6.273 o
-55 5 5 5504.010 6083.550 858.853 15.386 o
-55 5 6 1603.290 3891.880 1173.770 13.171 o
-55 5 7 857.435 506.953 647.912 44.161 o
-55 5 8 597.715 1009.150 665.457 42.092 o
-55 5 9 44.796 1019.170 730.025 36.886 o
-55 5 10 216.636 -116.037 663.245 45.564 o
-55 7 1 5253.820 6487.180 1567.410 6.706 o
-55 7 2 4.148 3102.380 2376.160 3.570 o
-55 7 3 1114.820 4174.600 880.325 22.075 o
-55 7 4 174.394 2199.490 1331.220 11.191 o
-55 7 5 461.936 1759.300 815.911 28.408 o
-55 7 6 59.444 971.077 1052.100 18.095 o
-54 0 2 11460.500 15101.500 1574.560 4.411 o
-54 0 4 3319.220 5754.320 1102.200 12.903 o
-54 0 6 2188.350 4351.520 1044.940 15.496 o
-54 0 8 3.162 658.454 959.053 21.883 o
-54 0 10 4935.680 7443.400 1245.340 9.480 o
-54 0 12 237.594 171.771 1030.620 18.985 o
-54 0 14 1659.040 858.853 1087.880 16.041 o
-54 2 1 137.219 3063.240 1102.200 15.903 o
-54 2 2 151.297 3220.700 1102.200 15.849 o
-54 2 3 86.828 2447.730 1030.620 18.317 o
-54 2 4 60.305 1903.790 1030.620 18.529 o
-54 2 5 2926.110 2412.350 524.548 42.245 o
-54 2 6 622.345 1796.620 532.187 59.440 o
-54 2 7 12.745 411.023 557.078 64.137 o
-54 2 8 176.722 1302.590 1030.620 18.655 o
-54 2 9 4995.190 5682.750 1216.710 10.213 o
-54 2 10 9521.210 11952.400 1817.910 4.227 o
-54 2 11 807.971 343.541 1073.570 17.141 o
-54 2 12 5720.980 4780.950 1302.590 9.101 o
-54 2 13 1732.150 3621.500 1245.340 11.848 o
-54 2 14 76.206 -916.110 1116.510 16.312 o
-54 4 1 1229.050 3521.300 1116.510 14.742 o
-54 4 2 29.672 1989.680 1145.140 15.101 o
-54 4 3 68.183 1234.340 1159.450 14.886 o
-54 4 4 754.471 2153.190 565.267 51.762 o
-54 4 5 1798.570 3849.130 1417.110 9.311 o
-54 4 6 1878.380 2732.790 2397.630 3.454 o
-54 4 7 30.392 104.893 1073.570 17.637 o
-54 4 8 1079.860 1684.910 1066.410 16.759 o
-54 4 9 403.464 369.014 600.262 53.473 o
-54 4 10 876.860 433.486 640.674 45.145 o
-54 4 11 937.740 1388.480 1259.650 12.338 o
-54 4 12 1238.430 1889.480 1216.710 12.962 o
-54 4 13 3197.340 4322.900 1302.590 10.224 o
-54 6 1 65.504 -51.598 559.330 64.682 o
-54 6 2 21.773 506.024 594.783 56.117 o
-54 6 3 26.202 1479.640 590.358 54.176 o
-54 6 4 1206.350 1121.570 1216.710 13.133 o
-54 6 5 307.171 1020.210 1324.070 11.429 o
-54 6 6 35.505 561.754 951.896 22.223 o
-54 6 7 277.809 657.723 787.282 31.775 o
-54 6 8 108.377 292.971 647.912 47.560 o
-54 6 9 106.293 506.603 691.100 41.587 o
-54 6 10 178.807 1409.350 688.316 40.266 o
-54 6 11 103.090 510.541 725.501 37.828 o
-54 8 1 1093.630 1302.990 1467.210 9.167 o
-54 8 2 58.127 914.728 657.373 45.264 o
-54 8 3 121.843 582.112 687.083 41.896 o
-54 8 4 842.255 2060.210 690.549 36.848 o
-54 8 5 960.814 1849.210 1188.080 13.691 o
-54 8 6 46.107 807.479 715.711 38.602 o
-54 8 7 586.419 1374.170 1216.710 13.327 o
-53 1 1 148.657 826.646 639.291 47.557 o
-53 1 2 1303.340 3455.160 692.912 32.967 o
-53 1 3 2018.260 4648.230 719.410 27.569 o
-53 1 4 1860.130 3580.030 696.418 30.844 o
-53 1 5 6707.610 8048.870 908.256 12.273 o
-53 1 6 3534.640 2792.220 443.921 44.219 o
-53 1 7 43.208 -1016.310 901.796 25.011 o
-53 1 8 1764.080 2378.530 853.888 23.622 o
-53 1 9 270.695 638.610 665.963 43.883 o
-53 1 10 425.126 1194.710 751.572 33.803 o
-53 1 11 2086.860 1116.810 966.210 19.412 o
-53 1 12 640.586 790.710 765.811 32.604 o
-53 1 13 3089.500 2439.500 773.069 24.944 o
-53 1 14 4465.050 4676.440 892.300 16.791 o
-53 1 15 90.995 738.963 958.081 21.818 o
-53 1 16 303.388 85.885 1145.140 15.399 o
-53 3 1 3991.940 3979.350 1130.820 12.539 o
-53 3 2 251.617 1316.910 1073.570 17.182 o
-53 3 3 399.834 3363.840 1087.880 16.045 o
-53 3 4 3394.040 4000.710 569.020 32.717 o
-53 3 5 382.502 390.353 490.869 77.980 o
-53 3 6 7017.300 8389.230 959.053 11.227 o
-53 3 7 41.800 -126.730 530.344 72.091 o
-53 3 8 0.835 -1071.780 515.523 76.661 o
-53 3 9 2015.650 3017.680 587.186 39.758 o
-53 3 10 77.813 -573.262 612.022 54.026 o
-53 3 11 5771.840 7157.110 1316.910 8.463 o
-53 3 12 18.644 -1531.620 1016.310 19.715 o
-53 3 13 461.572 -128.828 1073.570 17.436 o
-53 3 14 3731.960 3392.470 1216.710 11.434 o
-53 3 15 481.669 -372.170 1188.080 14.266 o
-53 5 1 29.132 100.200 1073.570 17.639 o
-53 5 2 1846.430 1087.190 823.068 26.130 o
-53 5 3 5929.120 5883.150 772.968 16.721 o
-53 5 4 8127.650 8287.940 1102.200 9.059 o
-53 5 5 9979.540 7543.600 887.482 10.027 o
-53 5 6 52.728 -208.033 1531.620 8.679 o
-53 5 7 2653.680 2789.400 634.947 33.696 o
-53 5 8 52.652 71.571 772.968 33.936 o
-53 5 9 994.862 1003.980 613.324 46.878 o
-53 5 10 468.622 899.174 627.501 47.673 o
-53 5 11 2004.660 3366.750 693.203 30.940 o
-53 5 12 72.645 485.439 661.959 45.386 o
-53 5 13 2018.440 3129.790 751.371 27.686 o
-53 5 14 1881.220 2862.840 1331.220 10.575 o
-53 7 1 1061.830 2325.300 1395.640 9.981 o
-53 7 2 649.691 1003.360 570.818 55.196 o
-53 7 3 6020.900 6942.400 887.482 13.796 o
-53 7 4 1309.330 2822.580 2154.290 4.280 o
-53 7 5 407.220 1087.550 765.811 32.788 o
-53 7 6 977.976 2996.540 1195.240 13.270 o
-53 7 7 45.402 423.571 901.796 24.790 o
-53 7 8 99.596 499.041 669.952 44.219 o
-53 7 9 1901.610 2856.050 712.138 30.739 o
-53 7 10 10.634 550.952 1467.210 9.423 o
-53 7 11 16.791 1484.980 1517.310 8.747 o
-53 7 12 310.278 136.129 722.735 38.060 o
-53 9 1 161.129 576.400 944.739 22.438 o
-53 9 2 142.601 856.251 674.034 42.950 o
-53 9 3 2594.510 4331.370 1137.980 13.178 o
-53 9 4 41.989 1636.910 1846.530 5.921 o
-53 9 5 185.075 763.089 1574.560 8.153 o
-53 9 6 1454.750 1920.820 1152.300 14.234 o
-53 9 7 2140.230 2307.420 2125.660 4.361 o
-53 9 8 1114.640 -343.541 873.168 25.337 o
-52 0 2 3011.990 5239.010 1059.250 14.152 o
-52 0 4 2492.250 3091.870 1102.200 14.393 o
-52 0 8 3509.250 3721.700 1002.000 15.660 o
-52 0 10 1123.000 2490.680 944.739 20.504 o
-52 0 12 288.124 1130.820 1002.000 19.686 o
-52 0 14 1765.230 572.569 1030.620 17.762 o
-52 0 16 357.826 1273.970 1059.250 17.584 o
-52 2 1 15.712 817.768 662.912 44.867 o
-52 2 2 117.039 1295.870 662.299 43.708 o
-52 2 3 110.159 1636.560 639.803 45.952 o
-52 2 4 587.785 1090.290 597.090 51.060 o
-52 2 5 85.123 1365.580 603.263 52.034 o
-52 2 6 138.558 1064.850 1033.730 18.651 o
-52 2 7 2871.920 3372.370 458.981 45.550 o
-52 2 8 1689.860 1823.070 476.937 59.722 o
-52 2 9 86.299 875.368 448.230 92.936 o
-52 2 10 78.650 1133.690 757.306 34.163 o
-52 2 11 3567.950 5009.980 1188.080 11.541 o
-52 2 12 69.384 271.970 1002.000 20.156 o
-52 2 13 17.706 372.170 1102.200 16.678 o
-52 2 14 34.083 701.397 1130.820 15.771 o
-52 2 15 2100.980 2762.650 1173.770 13.207 o
-52 2 16 1.744 1073.570 1145.140 15.318 o
-52 2 17 15.932 157.456 1145.140 15.501 o
-52 4 1 100.269 1345.540 1016.310 19.209 o
-52 4 2 1528.320 715.711 1030.620 17.890 o
-52 4 3 33.649 672.769 1030.620 18.956 o
-52 4 4 4034.470 7457.710 1259.650 9.730 o
-52 4 5 273.683 1338.860 1495.840 8.967 o
-52 4 6 298.157 1280.940 558.255 58.868 o
-52 4 7 7833.220 9781.900 1796.440 4.712 o
-52 4 8 3657.180 5013.730 1717.710 6.152 o
-52 4 9 203.558 708.377 567.905 59.559 o
-52 4 10 1188.780 1501.330 616.852 44.306 o
-52 4 11 623.626 1012.140 808.754 29.255 o
-52 4 12 71.293 652.212 794.439 31.599 o
-52 4 13 513.833 -15.015 721.103 37.877 o
-52 4 14 61.231 -1502.990 1087.880 17.187 o
-52 4 15 159.942 1445.740 1216.710 13.471 o
-52 4 16 1344.090 2290.280 1245.340 12.286 o
-52 6 1 3591.550 5787.130 944.739 15.898 o
-52 6 2 61.492 424.900 1402.790 10.306 o
-52 6 3 3070.010 4031.060 1667.610 6.667 o
-52 6 4 7360.320 6719.330 1009.150 11.001 o
-52 6 5 2412.580 1676.080 1395.640 9.709 o
-52 6 6 44.599 1221.050 823.068 29.078 o
-52 6 7 1475.570 1833.560 596.052 44.513 o
-52 6 8 105.974 -85.997 951.896 22.400 o
-52 6 9 561.708 214.713 632.452 48.077 o
-52 6 10 5592.230 5524.050 735.959 18.382 o
-52 6 11 5296.900 6000.120 780.975 17.402 o
-52 6 12 1990.160 2492.420 703.914 31.562 o
-52 6 13 170.206 2369.240 930.425 22.200 o
-52 6 14 435.607 1101.530 742.263 34.689 o
-52 8 1 10.005 1249.160 587.114 55.489 o
-52 8 2 2634.130 3403.510 858.853 21.253 o
-52 8 3 1381.660 2082.220 1145.140 14.396 o
-52 8 4 86.038 -428.225 609.025 54.515 o
-52 8 5 137.662 1544.080 1109.350 16.120 o
-52 8 6 5767.950 6319.910 1116.510 10.874 o
-52 8 7 1124.900 1298.740 663.245 39.852 o
-52 8 8 1241.370 414.011 667.614 40.589 o
-52 8 9 4837.180 7829.880 1488.680 7.214 o
-52 8 10 1694.850 1936.500 1324.070 10.895 o
-52 8 11 14.437 641.107 733.258 37.106 o
-52 8 12 4806.380 6097.390 873.597 15.922 o
-52 10 1 435.572 1354.480 1195.240 13.858 o
-52 10 2 2317.330 3311.460 717.024 28.672 o
-52 10 3 1620.680 6155.120 1488.680 8.273 o
-52 10 4 162.697 48.725 1889.480 5.697 o
-52 10 5 478.582 1861.510 1180.920 14.061 o
-52 10 6 391.232 1300.410 728.205 35.811 o
-52 10 7 2849.090 4836.570 2254.490 3.793 o
-52 10 8 1376.560 -801.597 916.110 22.834 o
-51 1 1 2766.930 3535.610 873.168 20.428 o
-51 1 2 83.537 973.367 758.654 34.209 o
-51 1 3 1808.670 4050.930 873.168 21.452 o
-51 1 4 3154.080 8001.650 1259.650 10.007 o
-51 1 5 132.770 546.446 708.554 39.484 o
-51 1 6 74.755 1157.420 594.999 54.012 o
-51 1 7 5762.660 5757.590 539.254 22.958 o
-51 1 8 261.403 767.625 382.720 120.296 o
-51 1 9 62.315 329.773 403.171 119.707 o
-51 1 10 317.065 611.880 676.116 42.521 o
-51 1 11 5506.470 5512.290 900.486 14.891 o
-51 1 12 358.570 395.623 656.976 45.163 o
-51 1 13 111.390 257.020 682.708 42.969 o
-51 1 14 1033.490 463.070 688.858 38.980 o
-51 1 15 3517.590 3280.440 994.839 16.038 o
-51 1 16 476.830 1722.990 753.607 32.900 o
-51 1 17 244.516 709.855 1352.690 11.008 o
-51 1 18 22.675 -324.871 812.488 30.831 o
-51 3 1 257.770 2705.390 987.681 19.607 o
-51 3 2 686.391 1130.820 959.053 21.062 o
-51 3 3 498.588 973.367 959.053 21.310 o
-51 3 4 2431.940 5267.630 1130.820 13.124 o
-51 3 5 96.795 955.245 531.785 67.243 o
-51 3 6 3535.010 3240.710 541.358 35.519 o
-51 3 7 5546.280 5803.790 1188.080 10.249 o
-51 3 8 704.963 1185.240 506.412 66.572 o
-51 3 9 4374.590 3206.730 574.245 30.152 o
-51 3 10 252.389 798.960 622.669 49.591 o
-51 3 11 901.109 815.550 557.078 56.529 o
-51 3 12 1750.560 1194.620 636.983 40.278 o
-51 3 13 196.997 -500.998 1044.940 18.549 o
-51 3 14 4394.850 5911.770 1288.280 9.578 o
-51 3 15 348.311 443.741 1102.200 16.500 o
-51 3 16 257.515 -157.456 1159.450 15.059 o
-51 3 17 59.937 -143.142 1173.770 14.768 o
-51 5 1 356.888 214.713 959.053 21.771 o
-51 5 2 186.518 1402.790 1002.000 19.660 o
-51 5 3 544.487 1951.560 1982.520 5.107 o
-51 5 4 4773.920 6389.450 1889.480 4.972 o
-51 5 5 5024.350 10936.100 1588.880 6.118 o
-51 5 6 7060.660 5643.780 1266.810 8.712 o
-51 5 7 2988.110 2431.540 730.025 27.352 o
-51 5 8 471.759 853.293 608.355 50.567 o
-51 5 9 4208.480 4807.980 730.025 21.833 o
-51 5 10 657.529 1456.060 622.669 46.182 o
-51 5 11 169.805 626.619 589.495 55.927 o
-51 5 12 1619.110 1793.400 815.911 26.299 o
-51 5 13 30.049 -564.761 1009.150 19.988 o
-51 5 14 4352.240 5040.490 1746.340 5.866 o
-51 5 15 2105.540 3439.830 1502.990 8.331 o
-51 5 16 80.468 243.342 1245.340 13.081 o
-51 7 1 877.859 793.970 923.267 22.613 o
-51 7 2 3017.110 5124.490 1245.340 10.928 o
-51 7 3 139.884 40.033 1016.310 19.625 o
-51 7 4 1228.050 1651.020 1130.820 14.940 o
-51 7 5 8383.120 5697.060 858.853 12.460 o
-51 7 6 403.765 1252.550 589.495 52.823 o
-51 7 7 204.758 1177.430 1116.510 15.978 o
-51 7 8 2892.630 3379.610 951.896 17.803 o
-51 7 9 354.874 29.705 619.908 51.327 o
-51 7 10 901.506 2229.120 744.340 31.977 o
-51 7 11 12519.000 12625.700 1210.400 5.706 o
-51 7 12 3941.830 2561.120 730.848 24.853 o
-51 7 13 155.107 -174.172 1044.940 18.573 o
-51 7 14 808.188 1283.060 775.256 30.995 o
-51 7 15 62.434 -523.974 749.111 36.177 o
-51 9 1 105.515 818.437 1646.140 7.470 o
-51 9 2 1720.920 3593.310 1724.860 6.484 o
-51 9 3 60.332 62.625 636.983 49.844 o
-51 9 4 1018.380 3091.720 1431.420 9.430 o
-51 9 5 11163.800 13691.900 2755.490 2.135 o
-51 9 6 1077.610 1250.640 1560.250 8.143 o
-51 9 7 1027.520 1959.890 703.914 35.238 o
-51 9 8 534.343 1245.930 693.203 38.877 o
-51 9 9 236.907 483.821 714.609 38.640 o
-51 9 10 1178.890 1853.690 741.450 31.967 o
-51 9 11 4590.050 3353.200 1116.510 12.602 o
-51 9 12 146.056 2124.000 780.125 31.140 o
-51 11 1 3252.290 4390.900 1789.280 5.814 o
-51 11 2 1820.080 3206.840 1495.840 8.494 o
-51 11 3 4233.850 5342.550 1603.190 6.799 o
-51 11 4 2085.400 3125.080 1510.150 8.296 o
-51 11 5 2373.520 2455.000 1910.950 5.328 o
-51 11 6 405.299 1970.920 762.619 32.072 o
-51 11 7 1161.350 2100.480 778.504 29.145 o
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-11 23 8 14.575 445.930 566.375 61.969 o
-11 23 9 3729.020 3995.980 682.071 25.770 o
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10 14 1 13395.600 12012.300 365.613 8.672 o
10 14 2 3690.420 3969.460 203.034 56.211 o
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10 14 4 4142.180 4411.920 194.496 49.085 o
10 14 5 26414.400 27744.300 549.794 2.416 o
10 14 6 924.701 818.501 154.810 271.030 o
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10 14 25 490.884 424.369 496.482 75.014 o
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10 16 1 600.776 410.896 152.041 389.715 o
10 16 2 5122.380 5875.840 439.571 27.905 o
10 16 3 40.553 52.870 191.392 524.523 o
10 16 4 222.856 352.968 153.685 545.035 o
10 16 5 95.891 217.917 197.824 442.679 o
10 16 6 73573.300 74058.300 1770.140 0.351 o
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10 16 8 1120.710 611.945 244.568 176.963 o
10 16 9 678.344 307.662 240.315 231.680 o
10 16 10 1344.670 781.395 256.435 150.590 o
10 16 11 402.197 490.169 280.382 200.551 o
10 16 12 757.439 348.760 257.976 202.234 o
10 16 13 535.664 276.547 342.969 143.861 o
10 16 14 5727.130 5075.550 356.210 29.765 o
10 16 15 986.680 1148.000 309.562 129.591 o
10 16 16 640.038 568.401 292.176 170.850 o
10 16 17 367.711 948.071 315.307 156.741 o
10 16 18 3607.340 3935.640 376.873 44.753 o
10 16 19 2.303 682.417 369.828 137.180 o
10 16 20 241.295 83.508 346.515 157.110 o
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10 16 23 740.221 1166.520 503.032 67.071 o
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10 18 0 1576.710 1557.170 251.209 124.527 o
10 18 1 510.096 69.768 236.018 272.320 o
10 18 2 14246.900 16449.100 944.199 5.437 o
10 18 3 799.426 25.733 341.739 139.376 o
10 18 4 1.622 335.746 341.421 166.677 o
10 18 5 135.462 -248.826 291.317 227.955 o
10 18 6 16485.800 17896.900 785.988 4.890 o
10 18 7 2312.960 2320.910 299.377 80.169 o
10 18 8 1741.170 1718.500 297.301 100.849 o
10 18 9 1486.990 1902.780 303.113 103.540 o
10 18 10 824.823 902.968 289.541 153.751 o
10 18 11 3262.370 4437.930 361.070 46.712 o
10 18 12 2377.230 2168.310 818.168 24.455 o
10 18 13 157.952 52.794 406.240 119.004 o
10 18 14 8856.060 9760.230 1030.970 8.839 o
10 18 15 3474.090 3086.880 386.920 48.526 o
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10 18 17 260.458 902.274 358.963 132.040 o
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10 18 20 1635.850 2400.040 522.639 50.952 o
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10 20 1 3.226 -71.026 615.512 53.768 o
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10 20 3 75.745 -268.673 539.046 69.523 o
10 20 4 59.832 -235.908 383.043 137.027 o
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10 20 7 265.093 658.946 313.819 170.560 o
10 20 8 1733.350 2085.030 384.291 75.175 o
10 20 9 696.866 761.744 321.342 142.013 o
10 20 10 54.421 512.950 415.282 111.307 o
10 20 11 8.524 406.769 425.270 108.386 o
10 20 12 185.249 667.043 350.644 144.414 o
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10 20 14 65.625 425.318 390.594 125.765 o
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10 20 16 19.433 1551.560 1953.890 5.297 o
10 20 17 596.104 2233.510 643.201 42.257 o
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10 22 1 522.050 820.816 1030.620 18.584 o
10 22 2 210.802 892.253 591.742 54.552 o
10 22 3 525.994 1714.900 507.211 65.588 o
10 22 4 1165.690 1317.640 496.790 63.555 o
10 22 5 2774.920 2603.360 527.356 42.315 o
10 22 6 1480.020 2182.830 510.905 54.612 o
10 22 7 70.407 342.037 478.487 85.933 o
10 22 8 469.820 1941.530 617.771 46.563 o
10 22 9 266.309 682.755 555.673 61.698 o
10 22 10 645.086 1845.750 693.203 37.575 o
10 22 11 909.462 787.488 1302.590 11.666 o
10 22 12 184.379 1390.470 710.910 37.910 o
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11 1 1 36670.100 40779.400 693.100 1.272 o
11 1 2 103697.000 118954.000 1987.070 0.168 o
11 1 3 432.549 1130.040 77.593 474.833 o
11 1 4 82379.900 87095.000 1580.690 0.278 o
11 1 5 1684.670 3337.890 121.213 118.556 o
11 1 6 47745.000 40761.000 923.267 0.903 o
11 1 7 146571.000 148388.000 3281.530 0.092 o
11 1 8 5948.450 7797.240 328.213 24.328 o
11 1 9 59607.200 63863.700 1442.140 0.506 o
11 1 10 73026.500 71619.100 1615.690 0.365 o
11 1 11 132.510 11.977 91.087 1577.170 o
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11 1 13 24424.800 25643.100 759.315 2.674 o
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11 1 19 8490.870 7697.250 500.334 15.747 o
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11 1 28 25.707 -751.497 425.111 112.223 o
11 1 29 247.536 -30.475 500.998 78.558 o
11 1 30 724.641 9.637 880.325 25.434 o
11 1 31 858.641 287.365 533.876 63.257 o
11 1 32 11.332 -106.240 549.893 67.302 o
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11 3 1 8457.340 5775.010 142.261 21.854 o
11 3 2 49497.500 60086.400 1028.780 0.674 o
11 3 3 26807.000 25783.100 491.222 2.498 o
11 3 4 1923.500 1572.290 90.407 159.380 o
11 3 5 13389.700 11356.300 300.083 9.092 o
11 3 6 96864.300 96905.600 1934.470 0.210 o
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11 3 9 118836.000 121058.000 2696.420 0.138 o
11 3 10 78294.100 87206.500 1960.990 0.290 o
11 3 11 15997.500 16132.500 429.164 5.987 o
11 3 12 7200.530 5221.660 226.702 26.221 o
11 3 13 26318.400 24388.400 944.739 2.432 o
11 3 14 55.087 93.043 172.069 617.765 o
11 3 15 41000.400 38120.300 1295.580 1.085 o
11 3 16 19027.500 19782.700 754.015 4.054 o
11 3 17 537.340 572.251 227.569 249.586 o
11 3 18 1620.900 1840.100 278.208 108.485 o
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11 3 22 1201.740 1416.120 808.754 27.835 o
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11 3 24 928.448 1418.470 615.512 45.910 o
11 3 25 273.721 301.759 374.092 131.775 o
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11 3 27 37.711 -726.576 419.227 115.121 o
11 3 28 32.748 -510.908 460.453 95.618 o
11 3 29 79.501 -178.928 485.841 85.371 o
11 3 30 1934.530 2011.140 923.267 20.684 o
11 3 31 15.006 -868.309 830.225 29.540 o
11 3 32 377.218 -1097.310 866.011 26.707 o
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11 5 2 24356.800 24768.900 441.220 2.884 o
11 5 3 21740.400 24718.600 444.340 3.289 o
11 5 4 2879.760 1846.490 89.621 105.334 o
11 5 5 2109.420 1421.590 88.241 152.458 o
11 5 6 34428.100 32655.900 626.873 1.583 o
11 5 7 1815.860 3308.030 142.272 110.404 o
11 5 8 30426.100 33696.700 654.020 1.794 o
11 5 9 24990.600 24662.400 501.837 2.783 o
11 5 10 50529.400 54086.700 1026.280 0.706 o
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11 5 14 10384.000 10368.100 490.198 11.526 o
11 5 15 3397.460 4332.330 363.959 45.808 o
11 5 16 14436.600 13806.000 611.798 6.826 o
11 5 17 5612.960 4780.750 423.667 28.668 o
11 5 18 1664.940 1247.140 266.938 121.081 o
11 5 19 2.393 -10.460 271.970 275.177 o
11 5 20 4597.300 3739.060 393.641 37.558 o
11 5 21 871.342 192.549 313.283 152.277 o
11 5 22 3377.820 2418.160 374.502 53.767 o
11 5 23 12999.400 14068.500 748.800 7.022 o
11 5 24 5.242 -477.141 363.959 153.620 o
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11 5 27 5.916 -809.175 429.368 110.407 o
11 5 28 340.586 -653.629 450.330 95.013 o
11 5 29 274.806 -1133.480 490.823 81.426 o
11 5 30 773.519 594.040 546.571 60.167 o
11 5 31 30.277 236.561 575.871 60.536 o
11 7 0 59651.700 59872.200 1278.170 0.533 o
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11 7 2 1725.440 2179.820 136.993 141.150 o
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13 23 3 158.124 1753.890 2369.000 3.606 o
13 23 4 4565.900 6116.020 1428.060 8.043 o
13 23 5 210.343 856.693 570.768 58.478 o
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15 7 0 4469.480 3993.410 163.714 49.180 o
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50 2 0 133.197 1817.910 608.513 49.816 o
50 2 1 4385.410 4377.900 667.119 24.199 o
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50 2 8 498.318 1004.400 688.858 39.833 o
50 2 9 423.718 644.140 1059.250 17.736 o
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50 2 11 23.071 -28.628 1130.820 15.925 o
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50 4 5 812.051 2061.250 1102.200 15.801 o
50 4 6 2134.580 3506.980 1173.770 12.989 o
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50 4 9 14.009 815.911 1145.140 15.367 o
50 4 10 446.211 2318.900 1245.340 12.622 o
50 4 11 4533.970 5382.150 1331.220 9.145 o
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50 6 1 12.223 701.397 1016.310 19.492 o
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50 6 9 1049.310 844.539 1188.080 13.872 o
50 6 10 37.297 128.828 1259.650 12.814 o
50 6 11 4156.680 4279.950 1345.540 9.332 o
50 6 12 3373.640 7586.540 1502.990 7.520 o
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51 1 9 89.048 404.524 772.968 33.547 o
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51 3 3 4482.340 6255.320 1216.710 10.328 o
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51 3 5 3597.140 4122.500 1130.820 12.745 o
51 3 6 860.082 3449.730 1116.510 14.989 o
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51 3 9 450.916 2447.730 1159.450 14.441 o
51 3 10 1419.400 2662.450 1216.710 12.716 o
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51 5 8 791.268 2619.500 1316.910 11.185 o
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51 5 10 103.605 1059.250 1288.280 12.113 o
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51 9 4 979.570 1190.470 823.068 27.554 o
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51 9 6 3836.510 3650.130 1374.170 9.226 o
51 9 7 1347.730 1760.650 1331.220 10.919 o
51 11 0 58.061 829.404 701.049 40.117 o
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51 11 2 2489.180 1574.560 787.282 26.383 o
52 0 0 671.389 801.597 1059.250 17.535 o
52 0 2 8235.350 8831.880 1989.680 4.039 o
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52 0 8 1661.590 2934.420 1073.570 15.719 o
52 0 10 173.789 1946.730 1102.200 16.197 o
52 2 0 6160.580 9178.340 1004.020 11.041 o
52 2 1 3825.240 3455.330 873.597 18.960 o
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52 2 3 169.503 1732.020 1016.310 19.019 o
52 2 4 5423.030 10034.300 1603.190 6.046 o
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52 2 9 2734.060 4208.380 1288.280 10.632 o
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52 2 11 7.033 2104.190 1302.590 11.736 o
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52 4 1 160.262 586.883 1044.940 18.396 o
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52 4 8 37.388 1789.280 1245.340 12.855 o
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52 6 1 200.809 2877.160 1159.450 14.457 o
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52 6 3 95.423 1846.530 1173.770 14.395 o
52 6 4 161.174 2719.700 1173.770 14.176 o
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52 6 8 17.069 4723.690 1359.850 10.444 o
52 6 9 2230.370 5382.150 1431.420 8.813 o
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53 1 8 472.258 515.312 1087.880 16.844 o
53 1 9 2265.380 5897.460 1273.970 10.679 o
53 1 10 643.413 2104.190 1231.020 12.871 o
53 3 0 69.630 1488.680 1030.620 18.665 o
53 3 1 414.528 2247.330 1087.880 16.381 o
53 3 2 69.882 1961.050 1087.880 16.666 o
53 3 3 31.194 343.541 1073.570 17.575 o
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53 3 5 65.693 -572.569 1059.250 18.125 o
53 3 6 2158.540 2834.220 1145.140 13.746 o
53 3 7 1493.550 3335.210 1202.390 12.804 o
53 3 8 740.360 3592.870 1231.020 12.534 o
53 3 9 4816.890 6527.290 1417.110 7.999 o
53 5 0 16.804 429.427 1102.200 16.665 o
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53 5 4 1095.320 601.197 1130.820 15.289 o
53 5 5 3284.260 4881.150 1316.910 9.893 o
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53 5 7 3480.340 3993.670 1302.590 10.176 o
53 5 8 759.208 4466.040 1331.220 10.680 o
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53 7 1 393.433 906.495 1402.790 10.195 o
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53 7 5 961.783 2633.820 1316.910 11.130 o
53 7 6 333.788 2719.700 1302.590 11.549 o
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53 9 1 265.622 485.272 1374.170 10.690 o
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54 0 4 181.212 2376.160 1030.620 18.275 o
54 0 6 2769.720 5267.630 1202.390 11.674 o
54 0 8 314.381 3535.610 1889.480 5.572 o
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54 2 4 362.726 2046.930 1145.140 14.929 o
54 2 5 3863.000 4194.070 1188.080 11.603 o
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54 2 7 352.616 2676.760 1216.710 13.164 o
54 2 8 3368.780 6054.920 1316.910 9.631 o
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54 4 1 9069.560 14486.000 1817.910 4.111 o
54 4 2 414.798 2776.960 1173.770 14.047 o
54 4 3 148.015 1016.310 1116.510 16.045 o
54 4 4 1743.250 2719.700 1259.650 11.786 o
54 4 5 732.728 2633.820 1216.710 13.018 o
54 4 6 2675.400 3220.700 1231.020 11.757 o
54 4 7 341.603 1703.390 1231.020 13.057 o
54 6 0 171.912 1015.430 908.953 23.960 o
54 6 1 860.586 2147.130 1288.280 11.718 o
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54 6 3 116.736 1717.710 1302.590 11.759 o
54 6 4 3156.130 5081.550 1402.790 8.894 o
54 6 5 1.440 1889.480 1273.970 12.291 o
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54 8 1 4931.820 4887.790 1402.790 8.358 o
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55 1 1 976.062 1359.850 1044.940 17.600 o
55 1 2 869.359 2089.880 1073.570 16.556 o
55 1 3 547.232 815.911 1087.880 16.720 o
55 1 4 11.422 2247.330 1087.880 16.618 o
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55 1 6 2939.200 6498.660 1273.970 10.256 o
55 1 7 39.869 2376.160 1173.770 14.306 o
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55 3 1 335.056 1789.280 1116.510 15.755 o
55 3 2 2626.730 4823.890 1288.280 10.550 o
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55 3 4 50.487 2333.220 1216.710 13.348 o
55 3 5 555.773 3192.070 1273.970 11.895 o
55 3 6 929.157 1116.510 1245.340 12.664 o
55 5 0 2865.590 5611.180 1288.280 10.288 o
55 5 1 432.165 1374.170 1245.340 12.792 o
55 5 2 1965.200 5840.200 1374.170 9.483 o
55 5 3 116.851 1789.280 1202.390 13.738 o
55 5 4 193.953 801.597 1288.280 12.124 o
55 7 0 1358.900 2566.670 2082.720 4.575 o
55 7 1 916.533 701.397 701.397 37.715 o
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56 2 2 730.914 2347.530 1145.140 14.669 o
56 2 3 174.628 601.197 1159.450 14.973 o
56 2 4 1268.990 4494.670 1202.390 12.633 o
56 4 0 647.303 4380.150 1259.650 11.891 o
56 4 1 6097.870 14543.300 1961.050 4.047 o
56 4 2 89.289 2605.190 1302.590 11.640 o
56 4 3 257.378 1517.310 1231.020 13.120 o
57 1 0 9.752 2891.470 1359.850 10.691 o
57 1 1 2626.350 7099.860 1889.480 5.181 o
57 3 0 431.838 1803.590 1231.020 13.006 o
;
_iucr_refine_instructions_details
;
TITL mo_Chris_Trif_LT5_0m in C2/c
CELL 0.71073 40.4596 17.1105 23.5882 90 95.1214 90
ZERR 4 0.0019 0.0008 0.0012 0 0.0018 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Cu F N O S
UNIT 544 416 16 96 128 100.01 64
DELU 0.003 0.006 C8 O12 C70 C71 C68 C69
SIMU 0.003 0.006 2 C8 O12 C70 C71 C68 C69
ISOR 0.01 0.02 C70 C71 O12
L.S. 4
PLAN 20
TEMP -123.15
list 4
BOND
FMAP 2
PART
ACTA
ABIN
OMIT 2 0 2
OMIT 4 0 2
OMIT 1 3 1
OMIT 3 1 0
OMIT -3 1 5
OMIT 2 4 2
OMIT 1 3 0
OMIT -3 1 3
OMIT 3 1 3
OMIT -1 3 2
OMIT -2 2 6
OMIT -4 2 1
OMIT 6 2 2
OMIT 4 2 4
OMIT 5 1 2
OMIT 2 2 0
OMIT 1 1 5
OMIT 8 2 5
OMIT -3 5 1
OMIT 2 2 1
OMIT -1 1 3
OMIT 3 3 3
OMIT -5 1 3
OMIT -2 0 8
OMIT -6 2 2
WGHT 0.097168 49.192991
FVAR 0.026431 0.500678
REM
REM
REM
PART 1
Cu1 3 0.22263 0.19046 0.19714 11.00000 0.02206 0.02438 0.03518 =
-0.00352 0.01131 -0.00462
Cu2 3 0.06742 0.24932 -0.03859 11.00000 0.01769 0.02364 0.03411 =
0.00825 0.00111 -0.00690
S1 7 0.01638 0.07062 0.05949 11.00000 0.02277 0.02919 0.03644 =
0.00329 0.00879 -0.01228
S2 7 0.13667 0.17566 0.30770 11.00000 0.04324 0.04961 0.04495 =
0.00465 0.02740 0.00202
S3 7 0.29445 0.24325 0.06990 11.00000 0.02836 0.03448 0.03705 =
-0.00741 0.01519 -0.00992
S4 7 0.13835 0.38092 -0.14364 11.00000 0.03788 0.03999 0.05505 =
0.01786 0.00736 -0.01931
S5 7 0.05840 0.04123 -0.11770 11.00000 0.02754 0.03580 0.03734 =
-0.00272 0.00822 -0.01431
S6 7 0.17921 0.32864 0.07019 11.00000 0.02177 0.04630 0.03485 =
-0.00379 0.00899 -0.01384
S7 7 0.13084 -0.18765 0.00954 11.00000 0.07142 0.04234 0.04278 =
-0.00685 0.01271 -0.00972
S8 7 0.17158 0.42148 0.31058 11.00000 0.10381 0.04550 0.09893 =
-0.02011 0.05985 0.00743
F1 4 -0.00043 0.09806 -0.15109 11.00000 0.04742 0.08459 0.07458 =
-0.01179 -0.00326 0.01066
F2 4 0.03253 0.08551 -0.21771 11.00000 0.07445 0.08258 0.04949 =
0.02084 0.00069 -0.01866
F3 4 0.00904 -0.01479 -0.18444 11.00000 0.05934 0.06766 0.05452 =
-0.00674 -0.00556 -0.02877
F4 4 0.15539 0.47016 0.06029 11.00000 0.07837 0.04872 0.10411 =
-0.00275 0.00661 -0.00182
F5 4 0.12317 0.38773 0.09673 11.00000 0.03576 0.08865 0.07529 =
-0.02090 0.01464 0.00018
F6 4 0.16613 0.43146 0.14657 11.00000 0.07738 0.09354 0.07278 =
-0.04731 0.00012 -0.00728
F7 4 0.11465 -0.32210 -0.03622 11.00000 0.14359 0.07415 0.16122 =
-0.05724 -0.04966 0.00524
F8 4 0.15832 -0.32593 0.01506 11.00000 0.10597 0.08030 0.13326 =
0.01546 0.00416 0.03911
F9 4 0.11291 -0.31959 0.05275 11.00000 0.15791 0.07505 0.16243 =
0.00509 0.06276 -0.03724
F10 4 0.17790 0.32289 0.39454 11.00000 0.24635 0.09886 0.10081 =
-0.00917 -0.00068 -0.04622
F11 4 0.19191 0.44105 0.41626 11.00000 0.12773 0.13517 0.15121 =
-0.08965 0.00402 -0.02153
F12 4 0.22356 0.37014 0.36803 11.00000 0.08778 0.19867 0.30655 =
-0.16130 -0.04672 0.02840
N1 5 0.02251 0.26629 -0.08423 11.00000 0.02570 0.02860 0.04269 =
0.00893 -0.00114 -0.00262
N2 5 0.04075 0.17877 0.00193 11.00000 0.01638 0.02250 0.03069 =
0.00124 0.00311 -0.00457
N3 5 0.08142 0.11326 0.06302 11.00000 0.01957 0.02187 0.02735 =
0.00433 0.00529 -0.00354
N4 5 0.10614 0.20127 0.00366 11.00000 0.01559 0.03087 0.03268 =
0.00869 0.00387 -0.00955
AFIX 43
H4 2 0.12521 0.22155 -0.00413 11.00000 -1.20000
AFIX 0
N5 5 0.13762 0.20060 0.19501 11.00000 0.02396 0.03412 0.03825 =
-0.00327 0.01650 -0.00264
AFIX 43
H5 2 0.14711 0.19675 0.16298 11.00000 -1.20000
AFIX 0
N6 5 0.18767 0.17710 0.25067 11.00000 0.03259 0.02446 0.03722 =
-0.00288 0.01261 -0.00593
N7 5 0.25254 0.14534 0.27525 11.00000 0.03333 0.02891 0.05173 =
0.00198 0.00348 -0.00528
N8 5 0.21444 0.08577 0.15583 11.00000 0.02085 0.02296 0.03422 =
-0.00178 0.00394 -0.00374
N9 5 0.25339 0.20093 0.13978 11.00000 0.01985 0.02648 0.03300 =
-0.00514 0.00994 -0.00526
N10 5 0.27249 0.33080 0.15468 11.00000 0.02021 0.02641 0.03392 =
-0.00348 0.00733 -0.00723
N11 5 0.22954 0.30299 0.21161 11.00000 0.02746 0.02526 0.03991 =
-0.00522 0.01446 -0.00152
AFIX 43
H11 2 0.21666 0.32274 0.23614 11.00000 -1.20000
AFIX 0
N12 5 0.09552 0.31744 -0.08404 11.00000 0.02524 0.02706 0.03700 =
0.00835 -0.00031 -0.01091
N13 5 0.06245 0.36540 0.00419 11.00000 0.03807 0.03152 0.04313 =
0.00280 0.00379 -0.01008
N14 5 0.11767 0.23054 -0.14811 11.00000 0.02567 0.03115 0.04359 =
0.01101 0.01160 -0.00442
AFIX 43
H14 2 0.11026 0.18909 -0.13114 11.00000 -1.20000
AFIX 0
N15 5 -0.02985 0.30911 0.07732 11.00000 0.08044 0.09861 0.14324 =
0.00396 0.03363 -0.03788
N16 5 0.06047 0.58421 0.26564 11.00000 0.08197 0.06487 0.13881 =
0.00361 -0.03330 0.00117
O1 6 0.07892 -0.01317 -0.14502 11.00000 0.03631 0.04465 0.05690 =
-0.01059 0.01167 -0.01064
O2 6 0.04444 0.01366 -0.06783 11.00000 0.04022 0.05003 0.04298 =
0.00379 0.00861 -0.02299
O3 6 0.07153 0.11988 -0.11238 11.00000 0.03731 0.04040 0.04530 =
-0.00627 0.01330 -0.02071
O4 6 0.21227 0.36055 0.07175 11.00000 0.02570 0.07203 0.04552 =
0.00487 0.00610 -0.02193
O5 6 0.16393 0.31175 0.01407 11.00000 0.02627 0.05058 0.03480 =
-0.00528 0.00876 -0.01334
O6 6 0.17531 0.26763 0.11147 11.00000 0.03721 0.06209 0.03965 =
0.00104 0.01331 -0.01355
O7 6 0.09556 -0.16674 0.00694 11.00000 0.06892 0.07753 0.08799 =
-0.02304 0.00300 0.01246
O8 6 0.14677 -0.17149 -0.03834 11.00000 0.21440 0.06347 0.11831 =
0.02451 0.11062 0.02452
O9 6 0.14834 -0.17179 0.06328 11.00000 0.09475 0.10304 0.07211 =
-0.03754 -0.00417 -0.02618
O10 6 0.17555 0.35772 0.27274 11.00000 0.07821 0.04427 0.09331 =
-0.01544 0.05202 0.00320
O11 6 0.13800 0.43330 0.32321 11.00000 0.08634 0.14222 0.14387 =
-0.07573 0.03076 0.04444
O12 6 0.01209 0.43996 0.29500 21.00000 0.22301 0.05781 0.22333 =
0.04132 0.14913 0.03051
PART 0
O13 6 0.19080 0.48960 0.30187 11.00000 0.28784 0.04364 0.20796 =
-0.03981 0.16608 -0.04490
PART 1
C1 1 0.01641 0.31305 -0.12957 11.00000 0.04078 0.05428 0.05356 =
0.02396 -0.00618 -0.00526
AFIX 43
H1 2 0.03453 0.33783 -0.14527 11.00000 -1.20000
AFIX 0
C2 1 -0.01541 0.32637 -0.15422 11.00000 0.04500 0.07443 0.06767 =
0.03138 -0.01691 -0.00112
AFIX 43
H2 2 -0.01924 0.35956 -0.18643 11.00000 -1.20000
AFIX 0
C3 1 -0.04123 0.29038 -0.13090 11.00000 0.03097 0.08096 0.07015 =
0.01988 -0.01780 0.00593
AFIX 43
H3 2 -0.06329 0.29901 -0.14703 11.00000 -1.20000
AFIX 0
C4 1 -0.03572 0.24185 -0.08441 11.00000 0.02351 0.04829 0.05961 =
-0.00129 -0.00383 -0.00330
AFIX 43
H4a 2 -0.05363 0.21748 -0.06784 11.00000 -1.20000
AFIX 0
C5 1 -0.00292 0.22964 -0.06243 11.00000 0.02155 0.02839 0.04337 =
-0.00302 -0.00020 -0.00028
C6 1 0.00705 0.17612 -0.01570 11.00000 0.01793 0.02539 0.03686 =
-0.00262 0.00294 -0.00335
C7 1 -0.00984 0.12180 0.01194 11.00000 0.01825 0.03284 0.04309 =
-0.00158 0.00805 -0.00896
AFIX 43
H7 2 -0.03308 0.11322 0.00579 11.00000 -1.20000
AFIX 0
C8 1 0.04910 0.12709 0.04048 11.00000 0.01793 0.02050 0.03152 =
-0.00068 0.00818 -0.00609
C10 1 0.14171 0.11116 0.06048 11.00000 0.02071 0.03491 0.03573 =
0.00543 0.00534 0.00129
AFIX 137
H10a 2 0.14278 0.05741 0.04641 11.00000 -1.50000
H10b 2 0.15954 0.14210 0.04604 11.00000 -1.50000
H10c 2 0.14433 0.11101 0.10218 11.00000 -1.50000
AFIX 0
C11 1 0.08575 0.05821 0.10987 11.00000 0.01905 0.02566 0.03208 =
0.00661 0.00689 -0.00434
C12 1 0.09016 -0.02040 0.09739 11.00000 0.03417 0.02601 0.03550 =
0.00181 0.00781 -0.00312
AFIX 43
H12 2 0.09005 -0.03729 0.05901 11.00000 -1.20000
AFIX 0
C13 1 0.09472 -0.07389 0.14174 11.00000 0.03352 0.02323 0.05363 =
0.00574 0.00629 -0.00090
AFIX 43
H13 2 0.09817 -0.12757 0.13384 11.00000 -1.20000
AFIX 0
C14 1 0.09421 -0.04906 0.19689 11.00000 0.03818 0.03491 0.04051 =
0.01445 0.00460 -0.00059
AFIX 43
H14a 2 0.09724 -0.08596 0.22700 11.00000 -1.20000
AFIX 0
C15 1 0.08938 0.02880 0.20942 11.00000 0.03764 0.03819 0.03101 =
0.00771 0.00837 -0.00243
AFIX 43
H15 2 0.08884 0.04458 0.24795 11.00000 -1.20000
AFIX 0
C16 1 0.08524 0.08483 0.16589 11.00000 0.01846 0.02846 0.03191 =
0.00298 0.00634 -0.00188
C17 1 0.07831 0.16788 0.17963 11.00000 0.02552 0.03291 0.02707 =
0.00129 0.00760 0.00077
C18 1 0.04556 0.19206 0.18098 11.00000 0.02865 0.04059 0.04834 =
-0.00982 0.00387 0.00119
AFIX 43
H18 2 0.02812 0.15568 0.17220 11.00000 -1.20000
AFIX 0
C19 1 0.03791 0.26826 0.19491 11.00000 0.03325 0.05677 0.06225 =
-0.01111 0.00212 0.01286
AFIX 43
H19 2 0.01539 0.28359 0.19569 11.00000 -1.20000
AFIX 0
C20 1 0.06296 0.32194 0.20765 11.00000 0.04749 0.04099 0.07161 =
-0.01365 0.01470 0.01126
AFIX 43
H20 2 0.05773 0.37459 0.21597 11.00000 -1.20000
AFIX 0
C21 1 0.09542 0.29879 0.20820 11.00000 0.03876 0.03791 0.06761 =
-0.00674 0.01821 -0.00523
AFIX 43
H21 2 0.11270 0.33510 0.21838 11.00000 -1.20000
AFIX 0
C22 1 0.10327 0.22234 0.19393 11.00000 0.02801 0.03157 0.03538 =
0.00094 0.01222 -0.00087
C23 1 0.15525 0.18614 0.24489 11.00000 0.03083 0.02777 0.03872 =
-0.00188 0.01942 -0.00439
C24 1 0.17485 0.15784 0.34295 11.00000 0.05654 0.04688 0.03484 =
0.00530 0.01729 0.00399
AFIX 43
H24 2 0.17850 0.14763 0.38260 11.00000 -1.20000
AFIX 0
C25 1 0.19916 0.16018 0.30697 11.00000 0.04057 0.02897 0.04074 =
0.00053 0.01184 -0.00727
C26 1 0.24851 0.12856 0.37476 11.00000 0.05896 0.06489 0.05115 =
0.01298 -0.00217 -0.01154
AFIX 43
H26 2 0.23544 0.12912 0.40628 11.00000 -1.20000
AFIX 0
C27 1 0.28206 0.11175 0.38196 11.00000 0.06656 0.07390 0.06999 =
0.02610 -0.02237 -0.01784
AFIX 43
H27 2 0.29230 0.09982 0.41877 11.00000 -1.20000
AFIX 0
C28 1 0.30033 0.11229 0.33658 11.00000 0.03792 0.05450 0.09519 =
0.02806 -0.01366 -0.01111
AFIX 43
H28 2 0.32342 0.10122 0.34133 11.00000 -1.20000
AFIX 0
C29 1 0.28512 0.12900 0.28369 11.00000 0.03156 0.03609 0.07763 =
0.00867 0.00011 -0.00392
AFIX 43
H29 2 0.29802 0.12904 0.25196 11.00000 -1.20000
AFIX 0
C30 1 0.19224 0.03089 0.16682 11.00000 0.02383 0.02946 0.03609 =
0.00581 0.00392 -0.00277
AFIX 43
H30 2 0.17929 0.03807 0.19809 11.00000 -1.20000
AFIX 0
C31 1 0.18765 -0.03549 0.13418 11.00000 0.02671 0.03221 0.04445 =
0.00434 -0.00041 -0.00821
AFIX 43
H31 2 0.17130 -0.07280 0.14215 11.00000 -1.20000
AFIX 0
C32 1 0.20675 -0.04706 0.09047 11.00000 0.04426 0.02744 0.04743 =
-0.00995 -0.00084 -0.00897
AFIX 43
H32 2 0.20394 -0.09300 0.06794 11.00000 -1.20000
AFIX 0
C33 1 0.23036 0.00790 0.07855 11.00000 0.03500 0.03357 0.04012 =
-0.00906 0.00804 -0.00774
AFIX 43
H33 2 0.24406 0.00031 0.04833 11.00000 -1.20000
AFIX 0
C34 1 0.23325 0.07418 0.11223 11.00000 0.01962 0.02678 0.03491 =
-0.00293 0.00170 -0.00285
C35 1 0.25577 0.13966 0.10230 11.00000 0.02119 0.02731 0.03498 =
-0.00425 0.00670 -0.00356
C36 1 0.27701 0.15124 0.06281 11.00000 0.03190 0.02876 0.04159 =
-0.00975 0.01223 -0.00834
AFIX 43
H36 2 0.28183 0.11407 0.03478 11.00000 -1.20000
AFIX 0
C37 1 0.27158 0.26029 0.12718 11.00000 0.01393 0.03064 0.03296 =
-0.00203 0.00541 -0.00183
C38 1 0.24924 0.35277 0.19203 11.00000 0.02288 0.02855 0.03610 =
-0.00364 0.00717 -0.00511
C39 1 0.24826 0.43812 0.20683 11.00000 0.03535 0.02781 0.05289 =
-0.00739 0.01456 -0.00459
AFIX 137
H39a 2 0.23833 0.46757 0.17398 11.00000 -1.50000
H39b 2 0.23493 0.44549 0.23913 11.00000 -1.50000
H39c 2 0.27088 0.45697 0.21704 11.00000 -1.50000
AFIX 0
C40 1 0.29609 0.38641 0.13484 11.00000 0.02362 0.02589 0.03436 =
-0.00521 0.01030 -0.00971
C41 1 0.28589 0.43665 0.09055 11.00000 0.02580 0.03072 0.03651 =
0.00030 0.00337 -0.00227
AFIX 43
H41 2 0.26347 0.43659 0.07467 11.00000 -1.20000
AFIX 0
C42 1 0.30894 0.48729 0.06958 11.00000 0.03573 0.03093 0.03839 =
0.00343 0.00639 -0.00603
AFIX 43
H42 2 0.30229 0.52205 0.03929 11.00000 -1.20000
AFIX 0
C43 1 0.34144 0.48669 0.09301 11.00000 0.03007 0.03032 0.04463 =
0.00177 0.01172 -0.01038
AFIX 43
H43 2 0.35710 0.52162 0.07916 11.00000 -1.20000
AFIX 0
C44 1 0.35120 0.43574 0.13629 11.00000 0.02168 0.02961 0.04662 =
-0.00169 0.00386 -0.00582
AFIX 43
H44 2 0.37369 0.43626 0.15177 11.00000 -1.20000
AFIX 0
C45 1 0.32928 0.38324 0.15836 11.00000 0.02492 0.02721 0.02989 =
-0.00206 0.00524 -0.00721
C46 1 0.34079 0.32969 0.20504 11.00000 0.02387 0.03179 0.03441 =
0.00175 0.00166 -0.01222
C47 1 0.32661 0.33191 0.25688 11.00000 0.03529 0.03726 0.03261 =
-0.00471 0.00440 -0.00753
AFIX 43
H47 2 0.30840 0.36590 0.26089 11.00000 -1.20000
AFIX 0
C48 1 0.33840 0.28581 0.30266 11.00000 0.05173 0.04573 0.02919 =
-0.00005 0.00659 -0.01476
AFIX 43
H48 2 0.32787 0.28725 0.33706 11.00000 -1.20000
AFIX 0
C49 1 0.36537 0.23803 0.29818 11.00000 0.03985 0.05256 0.03976 =
0.01453 -0.00231 -0.01016
AFIX 43
H49 2 0.37393 0.20749 0.32978 11.00000 -1.20000
AFIX 0
C50 1 0.04365 0.38624 0.04540 11.00000 0.05407 0.04404 0.06344 =
-0.00745 0.01627 -0.00782
AFIX 43
H50 2 0.03193 0.34654 0.06341 11.00000 -1.20000
AFIX 0
C51 1 0.04036 0.46207 0.06309 11.00000 0.09727 0.05353 0.08246 =
-0.01982 0.03355 -0.00816
AFIX 43
H51 2 0.02711 0.47447 0.09314 11.00000 -1.20000
AFIX 0
C52 1 0.05681 0.51959 0.03608 11.00000 0.14406 0.03751 0.08838 =
-0.02055 0.03818 -0.01195
AFIX 43
H52 2 0.05432 0.57284 0.04627 11.00000 -1.20000
AFIX 0
C53 1 0.07671 0.49976 -0.00545 11.00000 0.11552 0.03362 0.06428 =
-0.00750 0.02365 -0.02790
AFIX 43
H53 2 0.08886 0.53881 -0.02332 11.00000 -1.20000
AFIX 0
C54 1 0.07902 0.42200 -0.02129 11.00000 0.05187 0.03051 0.04549 =
0.00393 -0.00145 -0.01235
C55 1 0.09902 0.39497 -0.06590 11.00000 0.04211 0.02967 0.03831 =
0.00826 -0.00461 -0.01168
C56 1 0.12101 0.43704 -0.09359 11.00000 0.05061 0.03296 0.05097 =
0.01135 0.00094 -0.02076
AFIX 43
H56 2 0.12614 0.49048 -0.08629 11.00000 -1.20000
AFIX 0
C57 1 0.11495 0.30141 -0.12447 11.00000 0.01945 0.03333 0.04065 =
0.01383 0.00020 -0.01129
C58 1 0.23436 0.14473 0.31964 11.00000 0.04448 0.03016 0.04526 =
0.00397 0.00233 -0.00567
C59 1 0.15459 0.40916 0.09400 11.00000 0.04368 0.05620 0.05961 =
-0.01946 0.00536 -0.00786
C60 1 0.02287 0.05285 -0.17027 11.00000 0.04187 0.05448 0.04083 =
-0.00097 0.00648 -0.01299
C61 1 0.10902 0.14606 0.04042 11.00000 0.01671 0.02711 0.02526 =
0.00005 0.00365 -0.00516
C62 1 0.36755 0.27826 0.20051 11.00000 0.02356 0.03800 0.03161 =
0.00588 0.00265 -0.01017
C63 1 0.37996 0.23469 0.24737 11.00000 0.02995 0.04841 0.04879 =
0.01344 0.00085 -0.00431
AFIX 43
H63 2 0.39876 0.20212 0.24448 11.00000 -1.20000
AFIX 0
C64 1 0.12940 -0.29371 0.01153 11.00000 0.07165 0.05164 0.07186 =
0.00405 0.00597 -0.00095
C65 1 0.19180 0.38599 0.37553 11.00000 0.08033 0.09321 0.14262 =
-0.06953 0.00949 -0.01448
C66 1 -0.04277 0.26011 0.09918 11.00000 0.05016 0.09737 0.08386 =
-0.00945 0.01320 -0.02332
C67 1 -0.05853 0.19645 0.12753 11.00000 0.08518 0.08967 0.09017 =
0.00113 0.03245 -0.02563
AFIX 137
H67a 2 -0.07880 0.18054 0.10457 11.00000 -1.50000
H67b 2 -0.04325 0.15199 0.13207 11.00000 -1.50000
H67c 2 -0.06416 0.21393 0.16505 11.00000 -1.50000
AFIX 0
C68 1 0.08117 0.55706 0.23059 21.00000 0.06288 0.04088 0.08412 =
-0.00554 -0.00419 -0.00019
C69 1 0.10426 0.52860 0.19617 21.00000 0.06495 0.04299 0.08554 =
-0.00697 -0.00245 -0.00085
AFIX 137
H69a 2 0.10480 0.56217 0.16260 21.00000 -1.50000
H69b 2 0.12622 0.52808 0.21738 21.00000 -1.50000
H69c 2 0.09817 0.47532 0.18408 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C70 1 0.05749 0.52732 0.29502 -21.00000 0.06465 0.05299 0.09311 =
-0.00719 -0.00623 -0.00907
C71 1 0.05567 0.45243 0.33830 -21.00000 0.05674 0.04770 0.09743 =
-0.00761 -0.00798 -0.01369
AFIX 137
H71a 2 0.03762 0.41753 0.32392 -21.00000 -1.50000
H71b 2 0.07676 0.42393 0.34048 -21.00000 -1.50000
H71c 2 0.05155 0.47117 0.37629 -21.00000 -1.50000
AFIX 0
HKLF 4
END
Q1 1 0.026667 0.4375 0.322222 11 0.05 1.52
Q2 1 0.146667 -0.1875 -0.011111 11 0.05 1.51
Q3 1 0.066667 0.25 -0.011111 11 0.05 1.42
Q4 1 0.24 0.21875 0.211111 11 0.05 1.37
Q5 1 0.086667 0.21875 -0.022222 11 0.05 1.31
Q6 1 0.22 0.1875 0.188889 11 0.05 1.24
Q7 1 0 0.4375 0.25 11 0.05 1.23
Q8 1 0.126667 -0.1875 0.011111 11 0.05 1.21
Q9 1 0.166667 0.421875 0.3 11 0.05 1.21
Q10 1 0.113333 -0.328125 -0.033333 11 0.05 1.15
Q11 1 0.053333 0.453125 0.322222 11 0.05 1.11
Q12 1 0.046667 0.265625 -0.044444 11 0.05 1.06
Q13 1 0.2 0.34375 0.077778 11 0.05 1.05
Q14 1 0.033333 0.09375 0.066667 11 0.05 1.02
Q15 1 0.046667 0.453125 0.366667 11 0.05 0.98
Q16 1 0.12 0.359375 -0.155556 11 0.05 0.96
Q17 1 0.246667 0 0.077778 11 0.05 0.92
Q18 1 0.113333 -0.3125 0.066667 11 0.05 0.91
Q19 1 0.1 0.40625 -0.044444 11 0.05 0.91
Q20 1 0.06 0.046875 -0.122222 11 0.05 0.89
REM The information below was added by Olex2.
REM
REM R1 = 0.0753 for 15281 Fo > 4sig(Fo) and 0.1297 for all 24779 data
REM 1096 parameters refined using 32 restraints
REM Highest difference peak 1.5233, deepest hole -1.6240
REM Mean Shift 0.0000, Max Shift 0.0003.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1297
REM R1_gt = 0.0753
REM wR_ref = 0.2180
REM GOOF = 1.0765
REM Shift_max = 0.0003
REM Shift_mean = 0.0000
REM Reflections_all = 24779
REM Reflections_gt = 15281
REM Parameters = 1096
REM Hole = -1.6240
REM Peak = 1.5233
REM Flack = n/a
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O12 0.0200
C70 0.0200
C71 0.0100
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
C68 C69 0.0030 0.0760 -0.0000
C70 C71 0.0030 0.0750 0.0017
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C68 C69 0.0030
C70 C71 0.0060