# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020
#######################################################################
#
# 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
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data_c2
_database_code_depnum_ccdc_archive 'CCDC 1960690'
_audit_update_record
;
2020-04-23 deposited with the CCDC. 2020-04-29 downloaded from the CCDC.
;
_audit_creation_date 2020-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C64 H86 Co2 N4 O8, 4(C14 H22 O2)'
_chemical_formula_sum 'C120 H174 Co2 N4 O16'
_chemical_formula_weight 2046.48
_chemical_absolute_configuration ?
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 5
_space_group_name_H-M_alt 'C 1 2 1'
_space_group_name_Hall 'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
_cell_length_a 19.1994(4)
_cell_length_b 24.9081(5)
_cell_length_c 14.3120(3)
_cell_angle_alpha 90
_cell_angle_beta 120.352(2)
_cell_angle_gamma 90
_cell_volume 5906.2(2)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 9371
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 72.7410
_cell_measurement_theta_min 3.2440
_shelx_estimated_absorpt_T_max 0.689
_shelx_estimated_absorpt_T_min 0.453
_exptl_absorpt_coefficient_mu 2.684
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.72661
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour black
_exptl_crystal_colour_primary black
_exptl_crystal_density_diffrn 1.151
_exptl_crystal_density_meas .
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2208
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.15
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0161
_diffrn_reflns_av_unetI/netI 0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 14352
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full 68.984
_diffrn_reflns_theta_max 68.984
_diffrn_reflns_theta_min 3.203
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker P4'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_source ?
_reflns_Friedel_coverage 0.585
_reflns_Friedel_fraction_full 0.613
_reflns_Friedel_fraction_max 0.613
_reflns_number_gt 8333
_reflns_number_total 8908
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.566
_refine_diff_density_min -0.458
_refine_diff_density_rms 0.042
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.531(8)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 861
_refine_ls_number_reflns 8908
_refine_ls_number_restraints 1046
_refine_ls_R_factor_all 0.0603
_refine_ls_R_factor_gt 0.0577
_refine_ls_restrained_S_all 1.036
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+10.0055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1493
_refine_ls_wR_factor_ref 0.1512
_refine_special_details
;
Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.469(8)
0.531(8)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
3. Restrained distances
C20-O4
1.3 with sigma of 0.02
O6B-C33 \\sim O6-C29
with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O6 \\sim O6B: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
O1 \\sim O2 \\sim O3 \\sim O4 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11A \\sim C12A \\sim C13A
\\sim C14A \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26A \\sim C27A \\sim C28A
\\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim C1A \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11B \\sim
C12B \\sim C13B \\sim C14B \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim
C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim
C26B \\sim C27B \\sim C28B \\sim O5 \\sim C29 \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim O6
\\sim C40A \\sim C41A \\sim C42A \\sim O6B \\sim C40B \\sim C41B \\sim C42B
\\sim O7 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim O8 \\sim C54A \\sim C55A \\sim
C56A \\sim O8B \\sim C54B \\sim C55B \\sim C56B: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(O6B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O1A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=
Sof(H41F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=
Sof(H55F)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=
Sof(H55C)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
Sof(H43)=Sof(O8B)=Sof(H8BA)=1-FVAR(3)
Sof(H47)=Sof(O8)=Sof(H8)=FVAR(3)
Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=
Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
Sof(H10F)=Sof(C11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=
Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=
Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=
Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
Sof(C25A)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27D)=
Sof(H27E)=Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(4)
Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=
Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(C16)=Sof(C17)=
Sof(H17)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(H22A)=
Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=
Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(4)
Sof(H29)=Sof(O6B)=Sof(H6B)=1-FVAR(5)
Sof(H33)=Sof(O6)=Sof(H6)=FVAR(5)
Fixed X: C1(0.2872) C2(0.36648) C3(0.37307) C4(0.31059) C5(0.236769)
C6(0.2227) C7(0.434969) C8(0.51698) C9(0.416039) C10(0.44177) C11A(0.326281)
C12A(0.38209) C13A(0.368871) C14A(0.25113) C21(0.20229) C22(0.240549)
C23(0.240669) C24(0.112221) C25(0.31511) C26A(0.402029) C27A(0.316449)
C28A(0.275569) C7A(0.43298) C8A(0.51283) C9A(0.416679) C10A(0.45162)
C11B(0.33418) C12B(0.39958) C13B(0.36163) C14B(0.258321) C21A(0.20859)
C22A(0.2534) C23A(0.247519) C24A(0.118811) C25A(0.30307) C26B(0.369981)
C27B(0.240669) C28B(0.33225) C35(-0.062171) C36(-0.01173) C37(-0.11098) C38(-
0.00382) C39(-0.336009) C40A(-0.36561) C41A(-0.378389) C42A(-0.35654) C40B(-
0.356119) C41B(-0.3845) C42B(-0.379959) C49(0.05964) C50(0.00117) C51(0.01713)
C52(0.111731) C53(0.339549) C54A(0.38171) C55A(0.36713) C56A(0.37026)
C54B(0.36272) C55B(0.381391) C56B(0.353971)
Fixed Y: C1(0.8829) C2(0.87115) C3(0.82485) C4(0.788469) C5(0.79878)
C6(0.84546) C7(0.91089) C8(0.88932) C9(0.96315) C10(0.92058) C11A(0.740109)
C12A(0.70309) C13A(0.761161) C14A(0.707809) C21(0.95416) C22(0.90144)
C23(0.971049) C24(0.946219) C25(1.135509) C26A(1.118761) C27A(1.17636)
C28A(1.161231) C7A(0.96996) C8A(0.98786) C9A(0.911921) C10A(0.96504)
C11B(1.14005) C12B(1.17504) C13B(1.129861) C14B(1.17637) C21A(0.92696)
C22A(0.9779) C23A(0.908509) C24A(0.935809) C25A(0.739519) C26B(0.732309)
C27B(0.694449) C28B(0.734009) C35(0.769469) C36(0.71707) C37(0.759549)
C38(0.817841) C39(0.818181) C40A(0.79906) C41A(0.776079) C42A(0.8742)
C40B(0.86143) C41B(0.77076) C42B(0.85057) C49(1.111871) C50(1.06699)
C51(1.162841) C52(1.12205) C53(1.06988) C54A(1.113851) C55A(1.01335)
C56A(1.076139) C54B(1.09376) C55B(1.09476) C56B(1.0122)
Fixed Z: C1(0.5501) C2(0.56559) C3(0.51997) C4(0.457589) C5(0.44176)
C6(0.484479) C7(0.631061) C8(0.653851) C9(0.566469) C10(0.74029) C11A(0.40232)
C12A(0.49323) C13A(0.33968) C14A(0.3226) C21(0.17718) C22(0.234519)
C23(0.11048) C24(0.09873) C25(0.35929) C26A(0.39423) C27A(0.44078)
C28A(0.24618) C7A(0.63381) C8A(0.642241) C9A(0.58966) C10A(0.74988)
C11B(0.41062) C12B(0.496019) C13B(0.322121) C14B(0.33998) C21A(0.18737)
C22A(0.24966) C23A(0.12252) C24A(0.110701) C25A(0.35777) C26B(0.473129)
C27B(0.33791) C28B(0.277369) C35(0.123811) C36(0.17799) C37(0.004519)
C38(0.14497) C39(0.08046) C40A(-0.047911) C41A(0.11903) C42A(0.07982) C40B(-
0.023272) C41B(0.01895) C42B(0.125541) C49(0.87089) C50(0.8526) C51(0.82077)
C52(0.994539) C53(0.92307) C54A(0.89029) C55A(0.902659) C56A(1.03597)
C54B(1.03376) C55B(0.86795) C56B(0.935889)
6.a Riding coordinates:
C54B(H54D,H54E,H54F)
6.b Aromatic/amide H refined with riding coordinates:
C57(H57), C58(H58), C59(H59), C3(H3), C5(H5), C17(H17), C19(H19), C3A(H3A),
C5A(H5A), C17A(H17A), C19A(H19A), C29(H29), C31(H31), C33(H33), C43(H43),
C45(H45), C47(H47)
6.c Fitted hexagon refined as free rotating group:
C1A(C2A,C3A,C4A,C5A,C6A)
6.d Idealised Me refined as rotating group:
C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12A(H12A,H12B,H12C),
C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
H23C), C24(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C),
C28A(H28A,H28B,H28C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
H10F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F),
C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C26B(H26D,
H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F), C36(H36A,H36B,H36C),
C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40A(H40A,H40B,H40C), C41A(H41A,H41B,
H41C), C42A(H42A,H42B,H42C), C40B(H40D,H40E,H40F), C41B(H41D,H41E,H41F),
C42B(H42D,H42E,H42F), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
H52C), C54A(H54A,H54B,H54C), C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C),
C55B(H55D,H55E,H55F), C56B(H56D,H56E,H56F)
6.e Idealised tetrahedral OH refined as rotating group:
O5(H5B), O6(H6), O6B(H6B), O7(H7), O8(H8), O8B(H8BA)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13771(4) 0.93916(11) 0.46948(6) 0.0483(2) Uani 1 1 d . . . . .
N1 N -0.1061(2) 0.9404(3) 0.4051(3) 0.0422(8) Uani 1 1 d . . . . .
N2 N 0.0078(2) 0.9393(3) 0.3806(3) 0.0412(7) Uani 1 1 d . . . . .
C57 C -0.0426(3) 0.9396(4) 0.2726(3) 0.0479(10) Uani 1 1 d . . . . .
H57 H -0.020668 0.938975 0.226155 0.057 Uiso 1 1 calc R . . . .
C58 C -0.1246(3) 0.9409(4) 0.2281(4) 0.0531(11) Uani 1 1 d . . . . .
H58 H -0.159732 0.941522 0.151871 0.064 Uiso 1 1 calc R . . . .
C59 C -0.1544(3) 0.9413(4) 0.2979(4) 0.0508(11) Uani 1 1 d . . . . .
H59 H -0.211136 0.942271 0.268600 0.061 Uiso 1 1 calc R . . . .
C60 C -0.0276(2) 0.9389(4) 0.4405(3) 0.0382(8) Uani 1 1 d . . . . .
O1 O 0.2603(5) 0.9265(4) 0.5688(7) 0.064(2) Uani 0.678(4) 1 d . U P A 1
O2 O 0.1538(7) 0.8559(3) 0.4693(10) 0.0396(19) Uani 0.678(4) 1 d . U P A 1
O3 O 0.1423(8) 0.9450(5) 0.3266(9) 0.040(2) Uani 0.678(4) 1 d . U P A 1
O4 O 0.1721(5) 1.0172(4) 0.4867(5) 0.0442(17) Uani 0.678(4) 1 d D U P A 1
C1 C 0.287200 0.882900 0.550100 0.053(2) Uani 0.678(4) 1 d . U P A 1
C2 C 0.366480 0.871150 0.565590 0.047(2) Uani 0.678(4) 1 d . U P A 1
C3 C 0.373070 0.824850 0.519970 0.050(2) Uani 0.678(4) 1 d . U P A 1
H3 H 0.425054 0.816310 0.531465 0.060 Uiso 0.678(4) 1 calc R . P A 1
C4 C 0.310590 0.788469 0.457589 0.051(2) Uani 0.678(4) 1 d . U P A 1
C5 C 0.236769 0.798780 0.441760 0.046(3) Uani 0.678(4) 1 d . U P A 1
H5 H 0.193847 0.774330 0.401416 0.055 Uiso 0.678(4) 1 calc R . P A 1
C6 C 0.222700 0.845460 0.484479 0.0482(18) Uani 0.678(4) 1 d . U P A 1
C7 C 0.434969 0.910890 0.631061 0.061(3) Uani 0.678(4) 1 d . U P A 1
C8 C 0.516980 0.889320 0.653851 0.076(4) Uani 0.678(4) 1 d . U P A 1
H8A H 0.528683 0.855441 0.693854 0.114 Uiso 0.678(4) 1 calc GR . P A 1
H8B H 0.559207 0.915565 0.697068 0.114 Uiso 0.678(4) 1 calc GR . P A 1
H8C H 0.515421 0.883182 0.585182 0.114 Uiso 0.678(4) 1 calc GR . P A 1
C9 C 0.416039 0.963150 0.566469 0.072(3) Uani 0.678(4) 1 d . U P A 1
H9A H 0.418050 0.956805 0.500294 0.108 Uiso 0.678(4) 1 calc GR . P A 1
H9B H 0.455953 0.990506 0.610474 0.108 Uiso 0.678(4) 1 calc GR . P A 1
H9C H 0.361993 0.975609 0.547273 0.108 Uiso 0.678(4) 1 calc GR . P A 1
C10 C 0.441770 0.920580 0.740290 0.078(4) Uani 0.678(4) 1 d . U P A 1
H10A H 0.389338 0.932129 0.729258 0.118 Uiso 0.678(4) 1 calc GR . P A 1
H10B H 0.482071 0.948567 0.779429 0.118 Uiso 0.678(4) 1 calc GR . P A 1
H10C H 0.458282 0.887288 0.782567 0.118 Uiso 0.678(4) 1 calc GR . P A 1
C11A C 0.326281 0.740109 0.402320 0.062(3) Uani 0.678(4) 1 d . U P A 1
C12A C 0.382090 0.703090 0.493230 0.086(4) Uani 0.678(4) 1 d . U P A 1
H12A H 0.427084 0.723859 0.549598 0.129 Uiso 0.678(4) 1 calc GR . P A 1
H12B H 0.403103 0.675543 0.465065 0.129 Uiso 0.678(4) 1 calc GR . P A 1
H12C H 0.352285 0.685853 0.524000 0.129 Uiso 0.678(4) 1 calc GR . P A 1
C13A C 0.368871 0.761161 0.339680 0.085(4) Uani 0.678(4) 1 d . U P A 1
H13A H 0.330213 0.781942 0.276354 0.127 Uiso 0.678(4) 1 calc GR . P A 1
H13B H 0.388196 0.730557 0.316019 0.127 Uiso 0.678(4) 1 calc GR . P A 1
H13C H 0.414664 0.784063 0.387749 0.127 Uiso 0.678(4) 1 calc GR . P A 1
C14A C 0.251130 0.707809 0.322600 0.104(5) Uani 0.678(4) 1 d . U P A 1
H14A H 0.228775 0.689593 0.362345 0.157 Uiso 0.678(4) 1 calc GR . P A 1
H14B H 0.266199 0.681076 0.285701 0.157 Uiso 0.678(4) 1 calc GR . P A 1
H14C H 0.210548 0.732185 0.268976 0.157 Uiso 0.678(4) 1 calc GR . P A 1
C15 C 0.1809(5) 0.9881(4) 0.3310(7) 0.0365(18) Uani 0.678(4) 1 d . U P A 1
C16 C 0.2123(5) 0.9969(4) 0.2615(7) 0.0369(18) Uani 0.678(4) 1 d . U P A 1
C17 C 0.2542(6) 1.0457(4) 0.2755(8) 0.047(2) Uani 0.678(4) 1 d . U P A 1
H17 H 0.275647 1.052569 0.229632 0.056 Uiso 0.678(4) 1 calc R . P A 1
C18 C 0.2664(7) 1.0857(5) 0.3559(8) 0.053(2) Uani 0.678(4) 1 d . U P A 1
C19 C 0.2384(7) 1.0752(6) 0.4236(11) 0.058(3) Uani 0.678(4) 1 d . U P A 1
H19 H 0.247862 1.100392 0.478601 0.069 Uiso 0.678(4) 1 calc R . P A 1
C20 C 0.1966(5) 1.0291(5) 0.4147(8) 0.0410(18) Uani 0.678(4) 1 d D U P A 1
C21 C 0.202290 0.954160 0.177180 0.0394(19) Uani 0.678(4) 1 d . U P A 1
C22 C 0.240549 0.901440 0.234519 0.049(2) Uani 0.678(4) 1 d . U P A 1
H22A H 0.297991 0.907185 0.286379 0.073 Uiso 0.678(4) 1 calc GR . P A 1
H22B H 0.234637 0.874561 0.180978 0.073 Uiso 0.678(4) 1 calc GR . P A 1
H22C H 0.213592 0.888712 0.273028 0.073 Uiso 0.678(4) 1 calc GR . P A 1
C23 C 0.240669 0.971049 0.110480 0.049(2) Uani 0.678(4) 1 d . U P A 1
H23A H 0.219056 1.006004 0.076802 0.074 Uiso 0.678(4) 1 calc GR . P A 1
H23B H 0.228217 0.944251 0.054021 0.074 Uiso 0.678(4) 1 calc GR . P A 1
H23C H 0.299311 0.973709 0.157905 0.074 Uiso 0.678(4) 1 calc GR . P A 1
C24 C 0.112221 0.946219 0.098730 0.050(3) Uani 0.678(4) 1 d . U P A 1
H24A H 0.087416 0.929681 0.137013 0.074 Uiso 0.678(4) 1 calc GR . P A 1
H24B H 0.104554 0.922792 0.039242 0.074 Uiso 0.678(4) 1 calc GR . P A 1
H24C H 0.086841 0.981085 0.069546 0.074 Uiso 0.678(4) 1 calc GR . P A 1
C25 C 0.315110 1.135509 0.359290 0.075(3) Uani 0.678(4) 1 d . U P A 1
C26A C 0.402029 1.118761 0.394230 0.118(5) Uani 0.678(4) 1 d . U P A 1
H26A H 0.418956 1.089610 0.447306 0.177 Uiso 0.678(4) 1 calc GR . P A 1
H26B H 0.438167 1.149560 0.426822 0.177 Uiso 0.678(4) 1 calc GR . P A 1
H26C H 0.404346 1.106442 0.330824 0.177 Uiso 0.678(4) 1 calc GR . P A 1
C27A C 0.316449 1.176361 0.440780 0.094(4) Uani 0.678(4) 1 d . U P A 1
H27A H 0.261489 1.181607 0.427135 0.141 Uiso 0.678(4) 1 calc GR . P A 1
H27B H 0.337791 1.210659 0.432548 0.141 Uiso 0.678(4) 1 calc GR . P A 1
H27C H 0.350920 1.162845 0.514575 0.141 Uiso 0.678(4) 1 calc GR . P A 1
C28A C 0.275569 1.161232 0.246180 0.095(4) Uani 0.678(4) 1 d . U P A 1
H28A H 0.270756 1.134367 0.193201 0.142 Uiso 0.678(4) 1 calc GR . P A 1
H28B H 0.308963 1.191170 0.246920 0.142 Uiso 0.678(4) 1 calc GR . P A 1
H28C H 0.221793 1.174549 0.226344 0.142 Uiso 0.678(4) 1 calc GR . P A 1
O1A O 0.2681(11) 0.9601(9) 0.5793(16) 0.062(4) Uani 0.322(4) 1 d . U P A 2
O2A O 0.1452(10) 1.0237(8) 0.4472(14) 0.047(3) Uani 0.322(4) 1 d . U P A 2
O3A O 0.1545(18) 0.9335(11) 0.349(2) 0.036(4) Uani 0.322(4) 1 d . U P A 2
O4A O 0.1555(17) 0.8738(7) 0.474(2) 0.043(4) Uani 0.322(4) 1 d . U P A 2
C1A C 0.2811(7) 0.9972(4) 0.5349(11) 0.049(3) Uani 0.322(4) 1 d . U P A 2
C2A C 0.3600(6) 1.0078(4) 0.5611(10) 0.051(4) Uani 0.322(4) 1 d G U P A 2
C3A C 0.3778(6) 1.0544(5) 0.5237(10) 0.053(4) Uani 0.322(4) 1 d G U P A 2
H3A H 0.431688 1.061617 0.541557 0.063 Uiso 0.322(4) 1 calc R . P A 2
C4A C 0.3165(8) 1.0904(4) 0.4601(11) 0.052(4) Uani 0.322(4) 1 d G U P A 2
C5A C 0.2376(7) 1.0798(5) 0.4340(13) 0.053(4) Uani 0.322(4) 1 d G U P A 2
H5A H 0.195792 1.104401 0.390541 0.063 Uiso 0.322(4) 1 calc R . P A 2
C6A C 0.2199(5) 1.0332(6) 0.4714(13) 0.055(4) Uani 0.322(4) 1 d G U P A 2
C7A C 0.432980 0.969960 0.633810 0.068(5) Uani 0.322(4) 1 d . U P A 2
C8A C 0.512830 0.987860 0.642241 0.088(8) Uani 0.322(4) 1 d . U P A 2
H8AA H 0.550505 0.957542 0.666230 0.132 Uiso 0.322(4) 1 calc GR . P A 2
H8AB H 0.536453 1.017253 0.694640 0.132 Uiso 0.322(4) 1 calc GR . P A 2
H8AC H 0.502290 1.000162 0.571210 0.132 Uiso 0.322(4) 1 calc GR . P A 2
C9A C 0.416679 0.911921 0.589660 0.069(5) Uani 0.322(4) 1 d . U P A 2
H9AA H 0.385738 0.912734 0.510344 0.104 Uiso 0.322(4) 1 calc GR . P A 2
H9AB H 0.385819 0.892717 0.616651 0.104 Uiso 0.322(4) 1 calc GR . P A 2
H9AC H 0.468142 0.893498 0.613981 0.104 Uiso 0.322(4) 1 calc GR . P A 2
C10A C 0.451620 0.965040 0.749880 0.095(8) Uani 0.322(4) 1 d . U P A 2
H10D H 0.404095 0.951187 0.750538 0.143 Uiso 0.322(4) 1 calc GR . P A 2
H10E H 0.465791 1.000419 0.784553 0.143 Uiso 0.322(4) 1 calc GR . P A 2
H10F H 0.497015 0.940336 0.789522 0.143 Uiso 0.322(4) 1 calc GR . P A 2
C11B C 0.334180 1.140049 0.410620 0.061(4) Uani 0.322(4) 1 d . U P A 2
C12B C 0.399580 1.175041 0.496019 0.069(5) Uani 0.322(4) 1 d . U P A 2
H12D H 0.403426 1.208466 0.462781 0.104 Uiso 0.322(4) 1 calc GR . P A 2
H12E H 0.451308 1.156021 0.528405 0.104 Uiso 0.322(4) 1 calc GR . P A 2
H12F H 0.386459 1.183351 0.552308 0.104 Uiso 0.322(4) 1 calc GR . P A 2
C13B C 0.361630 1.129860 0.322121 0.061(4) Uani 0.322(4) 1 d . U P A 2
H13D H 0.317893 1.111952 0.258505 0.091 Uiso 0.322(4) 1 calc GR . P A 2
H13E H 0.409900 1.107126 0.353864 0.091 Uiso 0.322(4) 1 calc GR . P A 2
H13F H 0.373714 1.164334 0.300423 0.091 Uiso 0.322(4) 1 calc GR . P A 2
C14B C 0.258321 1.176369 0.339980 0.067(6) Uani 0.322(4) 1 d . U P A 2
H14D H 0.276011 1.211456 0.328724 0.101 Uiso 0.322(4) 1 calc GR . P A 2
H14E H 0.227857 1.181167 0.377427 0.101 Uiso 0.322(4) 1 calc GR . P A 2
H14F H 0.223827 1.159114 0.269774 0.101 Uiso 0.322(4) 1 calc GR . P A 2
C15A C 0.1913(11) 0.8931(8) 0.3467(13) 0.033(3) Uani 0.322(4) 1 d . U P A 2
C16A C 0.2219(11) 0.8827(8) 0.2697(16) 0.034(3) Uani 0.322(4) 1 d . U P A 2
C17A C 0.2562(11) 0.8366(8) 0.2787(15) 0.036(4) Uani 0.322(4) 1 d . U P A 2
H17A H 0.278522 0.830547 0.233666 0.043 Uiso 0.322(4) 1 calc R . P A 2
C18A C 0.2633(13) 0.7951(9) 0.3486(18) 0.045(3) Uani 0.322(4) 1 d . U P A 2
C19A C 0.2251(14) 0.8003(10) 0.412(2) 0.042(3) Uani 0.322(4) 1 d . U P A 2
H19A H 0.220968 0.770349 0.450332 0.050 Uiso 0.322(4) 1 calc R . P A 2
C20A C 0.1935(13) 0.8513(9) 0.4178(18) 0.044(3) Uani 0.322(4) 1 d . U P A 2
C21A C 0.208590 0.926960 0.187370 0.038(4) Uani 0.322(4) 1 d . U P A 2
C22A C 0.253400 0.977900 0.249660 0.048(4) Uani 0.322(4) 1 d . U P A 2
H22D H 0.224278 0.994328 0.282213 0.072 Uiso 0.322(4) 1 calc GR . P A 2
H22E H 0.256325 1.003427 0.199648 0.072 Uiso 0.322(4) 1 calc GR . P A 2
H22F H 0.308123 0.968372 0.306772 0.072 Uiso 0.322(4) 1 calc GR . P A 2
C23A C 0.247519 0.908509 0.122520 0.049(4) Uani 0.322(4) 1 d . U P A 2
H23D H 0.306130 0.906146 0.170517 0.074 Uiso 0.322(4) 1 calc GR . P A 2
H23E H 0.235197 0.934376 0.064583 0.074 Uiso 0.322(4) 1 calc GR . P A 2
H23F H 0.226213 0.873166 0.090848 0.074 Uiso 0.322(4) 1 calc GR . P A 2
C24A C 0.118811 0.935809 0.110701 0.041(5) Uani 0.322(4) 1 d . U P A 2
H24D H 0.097971 0.907984 0.054602 0.061 Uiso 0.322(4) 1 calc GR . P A 2
H24E H 0.110243 0.971217 0.076733 0.061 Uiso 0.322(4) 1 calc GR . P A 2
H24F H 0.090358 0.933929 0.151356 0.061 Uiso 0.322(4) 1 calc GR . P A 2
C25A C 0.303070 0.739519 0.357770 0.061(4) Uani 0.322(4) 1 d . U P A 2
C26B C 0.369981 0.732309 0.473129 0.079(7) Uani 0.322(4) 1 d . U P A 2
H26D H 0.382704 0.766985 0.510560 0.118 Uiso 0.322(4) 1 calc GR . P A 2
H26E H 0.418031 0.718304 0.474070 0.118 Uiso 0.322(4) 1 calc GR . P A 2
H26F H 0.352778 0.706944 0.509876 0.118 Uiso 0.322(4) 1 calc GR . P A 2
C27B C 0.240669 0.694449 0.337910 0.086(6) Uani 0.322(4) 1 d . U P A 2
H27D H 0.225279 0.696510 0.393495 0.129 Uiso 0.322(4) 1 calc GR . P A 2
H27E H 0.264862 0.659307 0.341515 0.129 Uiso 0.322(4) 1 calc GR . P A 2
H27F H 0.192655 0.699211 0.266239 0.129 Uiso 0.322(4) 1 calc GR . P A 2
C28B C 0.332250 0.734009 0.277369 0.064(5) Uani 0.322(4) 1 d . U P A 2
H28D H 0.303763 0.759907 0.218440 0.096 Uiso 0.322(4) 1 calc GR . P A 2
H28E H 0.321405 0.697523 0.247677 0.096 Uiso 0.322(4) 1 calc GR . P A 2
H28F H 0.390402 0.741041 0.314130 0.096 Uiso 0.322(4) 1 calc GR . P A 2
O5 O -0.0887(5) 0.8116(3) 0.4405(4) 0.0752(19) Uani 1 1 d . U . . .
H5B H -0.118317 0.828003 0.458496 0.113 Uiso 1 1 calc GR . . . .
C29 C -0.0823(5) 0.7900(3) 0.2820(6) 0.0534(18) Uani 1 1 d D U . . .
H29 H -0.026189 0.783763 0.327897 0.064 Uiso 0.081(12) 1 calc R . P B 2
C30 C -0.1171(5) 0.7842(3) 0.1722(6) 0.0527(17) Uani 1 1 d . U . . .
C31 C -0.1978(5) 0.7917(4) 0.1065(7) 0.064(2) Uani 1 1 d . U . . .
H31 H -0.221321 0.785051 0.031109 0.077 Uiso 1 1 calc R . . . .
C32 C -0.2477(5) 0.8090(4) 0.1462(8) 0.066(2) Uani 1 1 d . U . . .
C33 C -0.2105(5) 0.8142(3) 0.2602(7) 0.0587(19) Uani 1 1 d D U . . .
H33 H -0.242463 0.824196 0.290849 0.070 Uiso 0.919(12) 1 calc R . P B 1
C34 C -0.1300(5) 0.8053(3) 0.3270(6) 0.0547(18) Uani 1 1 d . U . . .
C35 C -0.062171 0.769469 0.123811 0.0588(19) Uani 1 1 d . U . . .
C36 C -0.011730 0.717070 0.177990 0.067(2) Uani 1 1 d . U . . .
H36A H 0.026296 0.723864 0.254866 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.018204 0.706888 0.141944 0.101 Uiso 1 1 calc GR . . . .
H36C H -0.048325 0.687873 0.170851 0.101 Uiso 1 1 calc GR . . . .
C37 C -0.110980 0.759549 0.004519 0.090(3) Uani 1 1 d . U . . .
H37A H -0.147908 0.729451 -0.009674 0.135 Uiso 1 1 calc GR . . . .
H37B H -0.074843 0.750886 -0.023055 0.135 Uiso 1 1 calc GR . . . .
H37C H -0.142170 0.791811 -0.031873 0.135 Uiso 1 1 calc GR . . . .
C38 C -0.003820 0.817841 0.144970 0.069(2) Uani 1 1 d . U . . .
H38A H -0.035534 0.850462 0.112621 0.104 Uiso 1 1 calc GR . . . .
H38B H 0.029389 0.810255 0.112377 0.104 Uiso 1 1 calc GR . . . .
H38C H 0.031176 0.823056 0.223145 0.104 Uiso 1 1 calc GR . . . .
C39 C -0.336009 0.818181 0.080460 0.085(2) Uani 1 1 d . U . . .
O6 O -0.0018(5) 0.7841(3) 0.3518(5) 0.080(2) Uani 0.919(12) 1 d D U P B 1
H6 H 0.011634 0.801686 0.408502 0.120 Uiso 0.919(12) 1 calc GR . P B 1
C40A C -0.365610 0.799060 -0.047911 0.107(6) Uani 0.663(11) 1 d . U P C 1
H40A H -0.344259 0.824339 -0.079721 0.161 Uiso 0.663(11) 1 calc GR . P C 1
H40B H -0.424696 0.798810 -0.091135 0.161 Uiso 0.663(11) 1 calc GR . P C 1
H40C H -0.344999 0.762969 -0.047135 0.161 Uiso 0.663(11) 1 calc GR . P C 1
C41A C -0.378389 0.776079 0.119030 0.107(5) Uani 0.663(11) 1 d . U P C 1
H41A H -0.365911 0.739568 0.106457 0.161 Uiso 0.663(11) 1 calc GR . P C 1
H41B H -0.436942 0.781608 0.078025 0.161 Uiso 0.663(11) 1 calc GR . P C 1
H41C H -0.358475 0.781073 0.196418 0.161 Uiso 0.663(11) 1 calc GR . P C 1
C42A C -0.356540 0.874200 0.079820 0.074(3) Uani 0.663(11) 1 d . U P C 1
H42A H -0.342793 0.885048 0.153005 0.112 Uiso 0.663(11) 1 calc GR . P C 1
H42B H -0.414524 0.879223 0.030184 0.112 Uiso 0.663(11) 1 calc GR . P C 1
H42C H -0.326191 0.896224 0.055837 0.112 Uiso 0.663(11) 1 calc GR . P C 1
O6B O -0.270(3) 0.837(2) 0.269(5) 0.063(12) Uani 0.081(12) 1 d D U P B 2
H6B H -0.265539 0.870941 0.269105 0.095 Uiso 0.081(12) 1 calc GR . P B 2
C40B C -0.356119 0.861430 -0.023272 0.093(7) Uani 0.337(11) 1 d . U P C 2
H40D H -0.322159 0.893454 0.005831 0.140 Uiso 0.337(11) 1 calc GR . P C 2
H40E H -0.413100 0.871928 -0.059912 0.140 Uiso 0.337(11) 1 calc GR . P C 2
H40F H -0.344604 0.843652 -0.075078 0.140 Uiso 0.337(11) 1 calc GR . P C 2
C41B C -0.384500 0.770760 0.018950 0.106(8) Uani 0.337(11) 1 d . U P C 2
H41D H -0.350813 0.746400 0.004763 0.160 Uiso 0.337(11) 1 calc GR . P C 2
H41E H -0.430597 0.782615 -0.049918 0.160 Uiso 0.337(11) 1 calc GR . P C 2
H41F H -0.404065 0.751993 0.061446 0.160 Uiso 0.337(11) 1 calc GR . P C 2
C42B C -0.379959 0.850570 0.125541 0.080(7) Uani 0.337(11) 1 d . U P C 2
H42D H -0.373759 0.832799 0.190412 0.120 Uiso 0.337(11) 1 calc GR . P C 2
H42E H -0.437405 0.852942 0.070811 0.120 Uiso 0.337(11) 1 calc GR . P C 2
H42F H -0.356934 0.886765 0.144346 0.120 Uiso 0.337(11) 1 calc GR . P C 2
O7 O 0.0920(4) 1.0674(3) 0.5659(4) 0.0625(15) Uani 1 1 d . U . . .
H7 H 0.124510 1.055838 0.547649 0.094 Uiso 1 1 calc GR . . . .
C43 C 0.0809(4) 1.0873(3) 0.7142(5) 0.0431(14) Uani 1 1 d . U . . .
H43 H 0.024511 1.091481 0.666065 0.052 Uiso 0.175(12) 1 calc R . P D 2
C44 C 0.1127(4) 1.0959(3) 0.8248(6) 0.0474(16) Uani 1 1 d . U . . .
C45 C 0.1972(4) 1.0881(3) 0.8876(5) 0.0501(17) Uani 1 1 d . U . . .
H45 H 0.221739 1.092230 0.963818 0.060 Uiso 1 1 calc R . . . .
C46 C 0.2468(5) 1.0752(3) 0.8476(6) 0.0523(16) Uani 1 1 d . U . . .
C47 C 0.2119(5) 1.0662(3) 0.7378(6) 0.0545(18) Uani 1 1 d . U . . .
H47 H 0.243893 1.055637 0.707572 0.065 Uiso 0.825(12) 1 calc R . P D 1
C48 C 0.1300(5) 1.0730(3) 0.6732(5) 0.0486(16) Uani 1 1 d . U . . .
C49 C 0.059640 1.111870 0.870890 0.0546(17) Uani 1 1 d . U . . .
C50 C 0.001170 1.066990 0.852600 0.0561(18) Uani 1 1 d . U . . .
H50A H -0.030302 1.058600 0.775158 0.084 Uiso 1 1 calc GR . . . .
H50B H -0.035337 1.078199 0.878074 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.031213 1.035052 0.892702 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.017130 1.162842 0.820770 0.071(2) Uani 1 1 d . U . . .
H51A H 0.056740 1.190565 0.831550 0.106 Uiso 1 1 calc GR . . . .
H51B H -0.013845 1.174302 0.854593 0.106 Uiso 1 1 calc GR . . . .
H51C H -0.019587 1.157330 0.743060 0.106 Uiso 1 1 calc GR . . . .
C52 C 0.111731 1.122051 0.994539 0.060(2) Uani 1 1 d . U . . .
H52A H 0.138756 1.088672 1.031168 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.077018 1.134338 1.022161 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.152317 1.149574 1.008384 0.090 Uiso 1 1 calc GR . . . .
C53 C 0.339549 1.069881 0.923070 0.068(2) Uani 1 1 d . U . . .
O8 O 0.0003(3) 1.0954(3) 0.6471(4) 0.0500(19) Uani 0.825(12) 1 d . U P D 1
H8 H -0.009952 1.096940 0.582736 0.075 Uiso 0.825(12) 1 calc GR . P D 1
C54A C 0.381710 1.113850 0.890290 0.080(4) Uani 0.654(16) 1 d . U P E 1
H54A H 0.369510 1.107371 0.815974 0.120 Uiso 0.654(16) 1 calc GR . P E 1
H54B H 0.440220 1.112252 0.939608 0.120 Uiso 0.654(16) 1 calc GR . P E 1
H54C H 0.361751 1.149406 0.894801 0.120 Uiso 0.654(16) 1 calc GR . P E 1
C55A C 0.367130 1.013351 0.902659 0.113(6) Uani 0.654(16) 1 d . U P E 1
H55A H 0.341115 0.984748 0.921131 0.170 Uiso 0.654(16) 1 calc GR . P E 1
H55B H 0.425880 1.010039 0.947974 0.170 Uiso 0.654(16) 1 calc GR . P E 1
H55C H 0.351475 1.010263 0.826234 0.170 Uiso 0.654(16) 1 calc GR . P E 1
C56A C 0.370260 1.076139 1.035969 0.080(4) Uani 0.654(16) 1 d . U P E 1
H56A H 0.356156 1.111870 1.049972 0.120 Uiso 0.654(16) 1 calc GR . P E 1
H56B H 0.429103 1.072164 1.074991 0.120 Uiso 0.654(16) 1 calc GR . P E 1
H56C H 0.346698 1.048700 1.060791 0.120 Uiso 0.654(16) 1 calc GR . P E 1
O8B O 0.2563(15) 1.0533(10) 0.703(2) 0.057(7) Uani 0.175(12) 1 d . U P D 2
H8BA H 0.236651 1.064647 0.638940 0.086 Uiso 0.175(12) 1 calc GR . P D 2
C54B C 0.362720 1.093761 1.033760 0.096(10) Uani 0.346(16) 1 d . U P E 2
H54D H 0.356960 1.132900 1.027670 0.144 Uiso 0.346(16) 1 d R . P E 2
H54E H 0.418840 1.084500 1.086240 0.144 Uiso 0.346(16) 1 d R . P E 2
H54F H 0.327180 1.079160 1.058140 0.144 Uiso 0.346(16) 1 d R . P E 2
C55B C 0.381391 1.094761 0.867950 0.094(8) Uani 0.346(16) 1 d . U P E 2
H55D H 0.367493 1.074548 0.802028 0.141 Uiso 0.346(16) 1 calc GR . P E 2
H55E H 0.439951 1.093728 0.917125 0.141 Uiso 0.346(16) 1 calc GR . P E 2
H55F H 0.363811 1.132111 0.849019 0.141 Uiso 0.346(16) 1 calc GR . P E 2
C56B C 0.353971 1.012199 0.935889 0.099(9) Uani 0.346(16) 1 d . U P E 2
H56D H 0.329351 0.997159 0.975692 0.149 Uiso 0.346(16) 1 calc GR . P E 2
H56E H 0.412215 1.005356 0.976203 0.149 Uiso 0.346(16) 1 calc GR . P E 2
H56F H 0.330045 0.995289 0.864395 0.149 Uiso 0.346(16) 1 calc GR . P E 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0570(4) 0.0467(4) 0.0621(4) 0.0032(7) 0.0455(4) 0.0071(7)
N1 0.0462(19) 0.0425(18) 0.0462(18) -0.011(3) 0.0295(16) -0.004(3)
N2 0.0490(19) 0.0403(17) 0.0455(18) -0.001(3) 0.0320(15) 0.004(3)
C57 0.062(3) 0.048(2) 0.045(2) -0.006(4) 0.036(2) -0.011(4)
C58 0.060(3) 0.056(3) 0.047(2) 0.003(4) 0.030(2) -0.002(5)
C59 0.046(2) 0.053(3) 0.058(3) -0.008(4) 0.030(2) -0.003(4)
C60 0.041(2) 0.0365(19) 0.050(2) 0.007(4) 0.0317(17) 0.008(3)
O1 0.061(4) 0.070(5) 0.070(4) 0.001(4) 0.039(3) 0.018(4)
O2 0.049(3) 0.021(4) 0.059(4) 0.009(4) 0.036(3) 0.013(4)
O3 0.043(5) 0.047(6) 0.038(5) 0.002(4) 0.026(4) 0.002(4)
O4 0.041(4) 0.065(4) 0.030(3) -0.007(3) 0.020(3) -0.007(3)
C1 0.069(5) 0.049(4) 0.059(4) 0.009(3) 0.046(4) 0.018(4)
C2 0.048(4) 0.050(4) 0.048(4) 0.008(4) 0.028(3) 0.009(4)
C3 0.057(5) 0.048(5) 0.060(5) 0.008(4) 0.040(4) 0.011(4)
C4 0.053(4) 0.046(4) 0.062(4) 0.016(3) 0.035(3) 0.016(3)
C5 0.052(4) 0.040(4) 0.057(5) 0.012(4) 0.037(4) 0.011(3)
C6 0.060(4) 0.041(4) 0.060(4) 0.017(3) 0.043(3) 0.009(3)
C7 0.059(5) 0.065(5) 0.058(5) -0.009(4) 0.028(4) 0.004(5)
C8 0.049(6) 0.102(9) 0.070(6) -0.011(6) 0.025(5) 0.022(6)
C9 0.059(5) 0.064(5) 0.075(6) -0.010(5) 0.021(5) -0.003(5)
C10 0.070(6) 0.101(9) 0.052(5) -0.024(5) 0.021(5) 0.004(6)
C11A 0.060(5) 0.044(4) 0.083(6) 0.006(4) 0.037(5) 0.015(4)
C12A 0.087(8) 0.057(7) 0.118(9) -0.002(7) 0.054(7) 0.004(6)
C13A 0.111(9) 0.077(7) 0.065(6) -0.014(5) 0.043(6) 0.036(6)
C14A 0.113(9) 0.070(8) 0.141(10) -0.004(8) 0.072(8) 0.009(7)
C15 0.029(3) 0.042(4) 0.036(3) 0.003(3) 0.015(3) -0.001(3)
C16 0.031(3) 0.047(4) 0.038(4) 0.005(3) 0.021(3) 0.004(3)
C17 0.049(4) 0.049(5) 0.048(4) 0.008(4) 0.029(4) -0.001(4)
C18 0.055(4) 0.051(4) 0.047(4) 0.000(3) 0.022(3) -0.011(4)
C19 0.053(4) 0.060(5) 0.052(4) -0.010(4) 0.020(4) -0.008(4)
C20 0.028(3) 0.062(4) 0.033(3) -0.001(3) 0.015(3) -0.003(3)
C21 0.042(3) 0.043(4) 0.042(3) 0.009(4) 0.028(3) 0.003(4)
C22 0.060(5) 0.052(5) 0.044(4) 0.004(4) 0.033(4) 0.012(4)
C23 0.052(5) 0.063(6) 0.044(4) 0.000(4) 0.033(4) 0.002(4)
C24 0.043(5) 0.052(6) 0.049(4) -0.006(4) 0.019(4) -0.004(4)
C25 0.084(5) 0.069(5) 0.076(6) 0.000(5) 0.043(5) -0.020(5)
C26A 0.093(8) 0.138(11) 0.112(10) 0.019(9) 0.043(8) -0.035(8)
C27A 0.114(8) 0.085(7) 0.067(6) -0.013(5) 0.033(6) -0.056(6)
C28A 0.117(9) 0.078(7) 0.079(7) -0.009(6) 0.042(7) -0.040(7)
O1A 0.054(6) 0.062(6) 0.069(6) -0.002(7) 0.031(5) 0.009(6)
O2A 0.042(4) 0.051(4) 0.052(5) -0.001(3) 0.027(3) -0.002(3)
O3A 0.037(6) 0.042(8) 0.030(7) 0.011(6) 0.017(5) 0.007(6)
O4A 0.057(6) 0.025(7) 0.059(6) 0.010(7) 0.038(5) 0.010(7)
C1A 0.050(4) 0.055(5) 0.049(4) 0.001(3) 0.029(3) -0.005(3)
C2A 0.050(6) 0.063(7) 0.057(7) -0.003(7) 0.038(6) -0.007(6)
C3A 0.047(8) 0.060(9) 0.050(8) -0.002(7) 0.024(7) -0.009(7)
C4A 0.051(6) 0.058(6) 0.054(6) -0.008(5) 0.032(5) -0.010(5)
C5A 0.048(6) 0.058(6) 0.048(6) -0.007(6) 0.022(5) -0.007(6)
C6A 0.046(5) 0.063(5) 0.054(5) -0.005(5) 0.023(5) -0.005(5)
C7A 0.062(7) 0.075(7) 0.074(7) -0.005(8) 0.039(6) 0.000(7)
C8A 0.054(12) 0.086(14) 0.106(15) 0.019(12) 0.027(11) 0.033(11)
C9A 0.071(10) 0.072(10) 0.072(10) 0.000(9) 0.043(8) 0.024(10)
C10A 0.079(13) 0.101(14) 0.101(14) -0.008(14) 0.041(12) 0.001(14)
C11B 0.065(6) 0.068(7) 0.069(7) -0.001(6) 0.048(5) -0.010(6)
C12B 0.075(11) 0.071(12) 0.076(12) -0.021(10) 0.049(9) -0.015(10)
C13B 0.058(9) 0.069(10) 0.076(10) -0.013(9) 0.049(8) -0.007(8)
C14B 0.077(10) 0.051(10) 0.065(9) 0.002(8) 0.030(8) -0.024(9)
C15A 0.040(6) 0.037(6) 0.030(5) 0.003(5) 0.023(5) 0.000(5)
C16A 0.033(6) 0.040(7) 0.033(6) -0.001(6) 0.019(5) 0.000(5)
C17A 0.032(7) 0.047(8) 0.036(7) 0.001(6) 0.022(5) 0.009(6)
C18A 0.048(5) 0.048(6) 0.059(6) 0.007(5) 0.041(5) 0.012(5)
C19A 0.055(5) 0.039(5) 0.050(5) 0.014(5) 0.040(5) 0.016(5)
C20A 0.053(5) 0.038(5) 0.052(5) 0.007(5) 0.034(5) 0.010(5)
C21A 0.045(6) 0.038(7) 0.037(6) 0.011(6) 0.025(5) 0.001(7)
C22A 0.063(9) 0.046(9) 0.039(8) 0.006(7) 0.028(8) -0.004(8)
C23A 0.059(9) 0.054(10) 0.046(8) 0.003(8) 0.034(7) 0.003(9)
C24A 0.051(9) 0.037(8) 0.041(7) 0.013(8) 0.027(7) -0.001(8)
C25A 0.064(7) 0.049(7) 0.086(8) 0.003(7) 0.050(6) 0.008(6)
C26B 0.084(11) 0.039(9) 0.077(11) 0.016(9) 0.014(9) 0.031(9)
C27B 0.104(12) 0.046(10) 0.155(15) 0.001(11) 0.099(11) 0.002(10)
C28B 0.054(10) 0.063(11) 0.069(11) 0.002(9) 0.026(9) 0.020(9)
O5 0.129(5) 0.066(4) 0.049(3) 0.003(3) 0.059(3) 0.018(4)
C29 0.063(4) 0.045(4) 0.048(3) 0.006(3) 0.024(3) 0.009(3)
C30 0.069(4) 0.044(3) 0.047(3) -0.007(3) 0.031(3) -0.009(3)
C31 0.065(4) 0.069(5) 0.054(4) 0.000(4) 0.027(3) -0.008(4)
C32 0.053(4) 0.058(4) 0.081(4) -0.009(4) 0.029(3) -0.010(3)
C33 0.055(4) 0.051(4) 0.085(5) -0.002(4) 0.047(4) 0.001(3)
C34 0.068(4) 0.048(4) 0.057(4) 0.003(3) 0.038(3) 0.005(3)
C35 0.072(4) 0.055(4) 0.057(4) -0.011(3) 0.038(3) -0.009(4)
C36 0.074(5) 0.070(6) 0.069(5) -0.017(4) 0.044(4) -0.010(4)
C37 0.115(8) 0.100(8) 0.072(6) -0.033(5) 0.060(6) -0.043(6)
C38 0.086(6) 0.071(5) 0.069(5) -0.013(4) 0.053(5) -0.022(4)
C39 0.051(4) 0.092(5) 0.097(5) -0.024(4) 0.028(4) -0.019(4)
O6 0.119(6) 0.077(5) 0.065(4) -0.009(3) 0.062(4) 0.015(4)
C40A 0.067(8) 0.092(9) 0.110(10) -0.035(8) 0.005(7) 0.007(7)
C41A 0.050(7) 0.119(11) 0.154(13) 0.000(10) 0.052(8) -0.027(7)
C42A 0.048(6) 0.087(8) 0.082(7) -0.012(6) 0.028(5) 0.005(5)
O6B 0.063(12) 0.063(12) 0.063(12) 0.000(3) 0.032(6) 0.000(3)
C40B 0.065(11) 0.097(14) 0.088(13) 0.002(11) 0.016(10) 0.018(10)
C41B 0.072(11) 0.100(13) 0.123(14) -0.029(12) 0.031(11) -0.008(11)
C42B 0.043(9) 0.088(13) 0.080(12) -0.041(10) 0.010(9) 0.007(9)
O7 0.069(3) 0.075(4) 0.046(3) 0.001(2) 0.031(2) 0.024(3)
C43 0.047(3) 0.050(3) 0.038(3) -0.011(3) 0.025(2) -0.006(3)
C44 0.046(3) 0.057(4) 0.047(3) -0.013(3) 0.028(3) -0.012(3)
C45 0.048(3) 0.060(4) 0.038(3) -0.020(3) 0.018(3) -0.025(3)
C46 0.052(3) 0.057(4) 0.052(3) -0.003(3) 0.028(3) -0.015(3)
C47 0.068(4) 0.055(4) 0.047(3) -0.007(3) 0.034(3) -0.014(3)
C48 0.064(4) 0.044(4) 0.041(3) -0.004(3) 0.029(3) -0.002(3)
C49 0.067(4) 0.065(4) 0.045(3) -0.015(3) 0.038(3) -0.013(4)
C50 0.058(4) 0.064(4) 0.056(4) -0.009(3) 0.036(4) -0.005(3)
C51 0.103(6) 0.063(5) 0.072(5) -0.010(4) 0.063(5) 0.006(5)
C52 0.069(5) 0.077(5) 0.045(4) -0.017(4) 0.037(3) -0.012(4)
C53 0.048(4) 0.072(4) 0.074(4) -0.008(3) 0.024(3) -0.007(3)
O8 0.032(3) 0.077(5) 0.031(3) -0.007(3) 0.008(2) 0.010(3)
C54A 0.056(7) 0.089(9) 0.094(8) -0.007(7) 0.037(6) -0.017(6)
C55A 0.095(10) 0.067(8) 0.120(11) 0.000(8) 0.012(9) 0.010(7)
C56A 0.056(7) 0.112(11) 0.062(7) -0.013(6) 0.021(6) -0.024(6)
O8B 0.044(11) 0.050(13) 0.087(15) 0.004(11) 0.040(11) 0.006(9)
C54B 0.054(12) 0.070(12) 0.093(14) -0.030(10) -0.015(11) -0.009(9)
C55B 0.060(12) 0.102(16) 0.106(14) 0.022(13) 0.031(11) 0.011(12)
C56B 0.069(12) 0.087(14) 0.115(15) -0.022(12) 0.027(12) 0.021(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.165(3) 2_556 ?
Co1 N2 2.153(3) . ?
Co1 O1 2.069(9) . ?
Co1 O2 2.098(8) . ?
Co1 O3 2.095(14) . ?
Co1 O4 2.027(9) . ?
Co1 O1A 2.244(19) . ?
Co1 O2A 2.15(2) . ?
Co1 O3A 1.91(3) . ?
Co1 O4A 1.658(17) . ?
N1 C59 1.333(6) . ?
N1 C60 1.327(5) . ?
N2 C57 1.347(5) . ?
N2 C60 1.336(5) . ?
C57 C58 1.367(6) . ?
C58 C59 1.379(6) . ?
C60 C60 1.482(8) 2_556 ?
O1 C1 1.288(10) . ?
O2 C6 1.254(13) . ?
O3 C15 1.288(17) . ?
O4 C20 1.364(11) . ?
C1 C2 1.45281(3) . ?
C1 C6 1.45254(4) . ?
C2 C3 1.36226(3) . ?
C2 C7 1.53025(3) . ?
C3 C4 1.40530(3) . ?
C4 C5 1.34223(3) . ?
C4 C11A 1.55185(3) . ?
C5 C6 1.401972(8) . ?
C7 C8 1.53468(4) . ?
C7 C9 1.530217(14) . ?
C7 C10 1.52082(3) . ?
C11A C12A 1.51073(4) . ?
C11A C13A 1.57739(3) . ?
C11A C14A 1.53855(4) . ?
C15 C16 1.416(13) . ?
C15 C20 1.485(14) . ?
C16 C17 1.414(14) . ?
C16 C21 1.547(10) . ?
C17 C18 1.449(16) . ?
C18 C19 1.349(19) . ?
C18 C25 1.541(12) . ?
C19 C20 1.368(17) . ?
C21 C22 1.52584(3) . ?
C21 C23 1.53040(3) . ?
C21 C24 1.52575(4) . ?
C25 C26A 1.53805(4) . ?
C25 C27A 1.53816(3) . ?
C25 C28A 1.53800(4) . ?
O1A C1A 1.22(2) . ?
O2A C6A 1.32(2) . ?
O3A C15A 1.24(4) . ?
O4A C20A 1.45(4) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.568(9) . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C11B 1.546(9) . ?
C5A C6A 1.3900 . ?
C7A C8A 1.54166(3) . ?
C7A C9A 1.545085(6) . ?
C7A C10A 1.51718(4) . ?
C11B C12B 1.50970(4) . ?
C11B C13B 1.61897(3) . ?
C11B C14B 1.57278(4) . ?
C15A C16A 1.51(3) . ?
C15A C20A 1.44(3) . ?
C16A C17A 1.30(3) . ?
C16A C21A 1.54(2) . ?
C17A C18A 1.40(3) . ?
C18A C19A 1.44(3) . ?
C18A C25A 1.55(2) . ?
C19A C20A 1.43(3) . ?
C21A C22A 1.53937(3) . ?
C21A C23A 1.52721(3) . ?
C21A C24A 1.52062(5) . ?
C25A C26B 1.50497(6) . ?
C25A C27B 1.55956(3) . ?
C25A C28B 1.51930(3) . ?
O5 C34 1.411(9) . ?
C29 C30 1.370(10) . ?
C29 C34 1.411(12) . ?
C29 O6 1.360(10) . ?
C30 C31 1.360(12) . ?
C30 C35 1.570(8) . ?
C31 C32 1.406(13) . ?
C32 C33 1.418(12) . ?
C32 C39 1.483(9) . ?
C33 C34 1.363(11) . ?
C33 O6B 1.34(3) . ?
C35 C36 1.575976(15) . ?
C35 C37 1.49572(4) . ?
C35 C38 1.56702(3) . ?
C39 C40A 1.69412(4) . ?
C39 C41A 1.587595(18) . ?
C39 C42A 1.44870(3) . ?
C39 C40B 1.71298(3) . ?
C39 C41B 1.48614(2) . ?
C39 C42B 1.52622(3) . ?
O7 C48 1.334(8) . ?
C43 C44 1.396(9) . ?
C43 C48 1.386(11) . ?
C43 O8 1.361(8) . ?
C44 C45 1.416(10) . ?
C44 C49 1.520(7) . ?
C45 C46 1.375(11) . ?
C46 C47 1.379(10) . ?
C46 C53 1.553(8) . ?
C47 C48 1.374(11) . ?
C47 O8B 1.23(2) . ?
C49 C50 1.51043(3) . ?
C49 C51 1.483550(14) . ?
C49 C52 1.55165(5) . ?
C53 C54A 1.56796(2) . ?
C53 C55A 1.58262(3) . ?
C53 C56A 1.42125(5) . ?
C53 C54B 1.53269(4) . ?
C53 C55B 1.51398(2) . ?
C53 C56B 1.45713(3) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 O1A 95.5(6) 2_556 . ?
N2 Co1 N1 76.32(12) . 2_556 ?
N2 Co1 O1A 164.4(6) . . ?
O1 Co1 N1 97.5(3) . 2_556 ?
O1 Co1 N2 169.4(3) . . ?
O1 Co1 O2 74.6(4) . . ?
O1 Co1 O3 95.0(4) . . ?
O2 Co1 N1 96.8(5) . 2_556 ?
O2 Co1 N2 97.4(4) . . ?
O3 Co1 N1 167.2(3) . 2_556 ?
O3 Co1 N2 91.8(4) . . ?
O3 Co1 O2 89.4(5) . . ?
O4 Co1 N1 95.5(3) . 2_556 ?
O4 Co1 N2 106.2(3) . . ?
O4 Co1 O1 82.8(4) . . ?
O4 Co1 O2 155.4(4) . . ?
O4 Co1 O3 83.1(4) . . ?
O2A Co1 N2 93.2(5) . . ?
O2A Co1 O1A 75.0(7) . . ?
O3A Co1 N2 98.1(8) . . ?
O3A Co1 O1A 90.7(10) . . ?
O3A Co1 O2A 83.4(10) . . ?
O4A Co1 N2 100.3(10) . . ?
O4A Co1 O1A 93.8(11) . . ?
O4A Co1 O2A 160.4(12) . . ?
O4A Co1 O3A 80.7(14) . . ?
C59 N1 Co1 129.2(3) . 2_556 ?
C60 N1 Co1 115.0(3) . 2_556 ?
C60 N1 C59 115.7(3) . . ?
C57 N2 Co1 128.6(3) . . ?
C60 N2 Co1 115.7(3) . . ?
C60 N2 C57 115.7(3) . . ?
N2 C57 C58 121.6(4) . . ?
C57 C58 C59 117.6(4) . . ?
N1 C59 C58 122.2(4) . . ?
N1 C60 N2 127.1(4) . . ?
N1 C60 C60 116.9(4) . 2_556 ?
N2 C60 C60 116.0(4) . 2_556 ?
C1 O1 Co1 114.9(6) . . ?
C6 O2 Co1 110.3(7) . . ?
C15 O3 Co1 108.5(9) . . ?
C20 O4 Co1 109.5(7) . . ?
O1 C1 C2 129.6(5) . . ?
O1 C1 C6 112.1(4) . . ?
C6 C1 C2 117.033(1) . . ?
C1 C2 C7 118.229(1) . . ?
C3 C2 C1 116.187(1) . . ?
C3 C2 C7 125.584(1) . . ?
C2 C3 C4 126.454(1) . . ?
C3 C4 C11A 120.073(1) . . ?
C5 C4 C3 118.256(1) . . ?
C5 C4 C11A 121.527(1) . . ?
C4 C5 C6 120.317(1) . . ?
O2 C6 C1 117.4(5) . . ?
O2 C6 C5 120.9(4) . . ?
C5 C6 C1 121.684(1) . . ?
C2 C7 C8 112.061(2) . . ?
C9 C7 C2 108.183(2) . . ?
C9 C7 C8 109.339(1) . . ?
C10 C7 C2 109.449(2) . . ?
C10 C7 C8 106.927(2) . . ?
C10 C7 C9 110.904(1) . . ?
C4 C11A C13A 108.759(2) . . ?
C12A C11A C4 105.703(2) . . ?
C12A C11A C13A 110.280(2) . . ?
C12A C11A C14A 108.104(3) . . ?
C14A C11A C4 115.660(2) . . ?
C14A C11A C13A 108.275(2) . . ?
O3 C15 C16 122.3(10) . . ?
O3 C15 C20 119.3(10) . . ?
C16 C15 C20 118.4(8) . . ?
C15 C16 C21 120.8(8) . . ?
C17 C16 C15 116.6(9) . . ?
C17 C16 C21 122.6(8) . . ?
C16 C17 C18 123.7(10) . . ?
C17 C18 C25 115.5(9) . . ?
C19 C18 C17 118.3(11) . . ?
C19 C18 C25 126.1(10) . . ?
C18 C19 C20 121.5(13) . . ?
O4 C20 C15 116.9(9) . . ?
O4 C20 C19 121.5(11) . . ?
C19 C20 C15 121.5(10) . . ?
C22 C21 C16 109.7(4) . . ?
C22 C21 C23 108.625(2) . . ?
C23 C21 C16 112.8(4) . . ?
C24 C21 C16 108.1(3) . . ?
C24 C21 C22 110.049(2) . . ?
C24 C21 C23 107.489(2) . . ?
C26A C25 C18 109.5(5) . . ?
C26A C25 C27A 109.465(2) . . ?
C27A C25 C18 109.5(5) . . ?
C28A C25 C18 109.5(4) . . ?
C28A C25 C26A 109.426(3) . . ?
C28A C25 C27A 109.435(2) . . ?
C1A O1A Co1 105.2(13) . . ?
C6A O2A Co1 106.4(12) . . ?
C15A O3A Co1 116.1(16) . . ?
C20A O4A Co1 121(2) . . ?
O1A C1A C2A 119.1(12) . . ?
O1A C1A C6A 120.2(13) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A C7A 123.4(7) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 116.6(7) . . ?
C2A C3A C4A 120.0 . . ?
C3A C4A C11B 120.5(8) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C11B 119.3(8) . . ?
C6A C5A C4A 120.0 . . ?
O2A C6A C1A 120.3(12) . . ?
O2A C6A C5A 119.7(12) . . ?
C5A C6A C1A 120.0 . . ?
C8A C7A C2A 113.4(4) . . ?
C8A C7A C9A 106.888(1) . . ?
C9A C7A C2A 111.3(5) . . ?
C10A C7A C2A 114.4(5) . . ?
C10A C7A C8A 105.225(2) . . ?
C10A C7A C9A 105.021(2) . . ?
C4A C11B C13B 117.8(6) . . ?
C4A C11B C14B 114.1(5) . . ?
C12B C11B C4A 112.1(5) . . ?
C12B C11B C13B 104.922(2) . . ?
C12B C11B C14B 108.032(2) . . ?
C14B C11B C13B 98.573(2) . . ?
O3A C15A C16A 126(2) . . ?
O3A C15A C20A 112(2) . . ?
C20A C15A C16A 120.6(18) . . ?
C15A C16A C21A 117.5(15) . . ?
C17A C16A C15A 116.3(18) . . ?
C17A C16A C21A 126.2(17) . . ?
C16A C17A C18A 126.1(19) . . ?
C17A C18A C19A 119.4(19) . . ?
C17A C18A C25A 125.9(16) . . ?
C19A C18A C25A 114.5(17) . . ?
C20A C19A C18A 119(2) . . ?
C15A C20A O4A 105.7(17) . . ?
C19A C20A O4A 136(2) . . ?
C19A C20A C15A 118(2) . . ?
C16A C21A C22A 108.6(8) . . ?
C23A C21A C16A 107.9(8) . . ?
C23A C21A C22A 107.340(2) . . ?
C24A C21A C16A 110.3(7) . . ?
C24A C21A C22A 113.356(1) . . ?
C24A C21A C23A 109.238(2) . . ?
C18A C25A C27B 109.0(8) . . ?
C26B C25A C18A 108.0(8) . . ?
C26B C25A C27B 105.386(2) . . ?
C26B C25A C28B 112.524(2) . . ?
C28B C25A C18A 111.7(8) . . ?
C28B C25A C27B 109.892(1) . . ?
C30 C29 C34 120.0(8) . . ?
O6 C29 C30 123.0(8) . . ?
O6 C29 C34 116.9(7) . . ?
C29 C30 C35 119.0(7) . . ?
C31 C30 C29 120.2(8) . . ?
C31 C30 C35 120.8(6) . . ?
C30 C31 C32 122.3(8) . . ?
C31 C32 C33 116.3(7) . . ?
C31 C32 C39 125.8(7) . . ?
C33 C32 C39 117.8(8) . . ?
C34 C33 C32 121.7(8) . . ?
O6B C33 C32 101(3) . . ?
O6B C33 C34 136(3) . . ?
O5 C34 C29 116.0(7) . . ?
C33 C34 O5 124.6(8) . . ?
C33 C34 C29 119.4(7) . . ?
C30 C35 C36 111.0(3) . . ?
C37 C35 C30 111.7(3) . . ?
C37 C35 C36 107.434(2) . . ?
C37 C35 C38 108.783(1) . . ?
C38 C35 C30 108.0(3) . . ?
C38 C35 C36 109.884(1) . . ?
C32 C39 C40A 107.1(4) . . ?
C32 C39 C41A 107.4(4) . . ?
C32 C39 C40B 109.4(4) . . ?
C32 C39 C41B 115.2(4) . . ?
C32 C39 C42B 120.8(4) . . ?
C41A C39 C40A 103.967(1) . . ?
C42A C39 C32 111.9(4) . . ?
C42A C39 C40A 108.833(1) . . ?
C42A C39 C41A 116.922(1) . . ?
C41B C39 C40B 100.782(2) . . ?
C41B C39 C42B 110.846(2) . . ?
C42B C39 C40B 95.931(2) . . ?
C48 C43 C44 121.2(6) . . ?
O8 C43 C44 117.9(6) . . ?
O8 C43 C48 120.9(6) . . ?
C43 C44 C45 113.8(6) . . ?
C43 C44 C49 121.8(6) . . ?
C45 C44 C49 124.4(5) . . ?
C46 C45 C44 125.5(6) . . ?
C45 C46 C47 118.2(7) . . ?
C45 C46 C53 121.5(6) . . ?
C47 C46 C53 120.3(7) . . ?
C48 C47 C46 118.6(8) . . ?
O8B C47 C46 118.0(15) . . ?
O8B C47 C48 123.3(15) . . ?
O7 C48 C43 114.9(7) . . ?
O7 C48 C47 122.5(7) . . ?
C47 C48 C43 122.6(6) . . ?
C44 C49 C52 110.5(3) . . ?
C50 C49 C44 109.4(3) . . ?
C50 C49 C52 108.233(2) . . ?
C51 C49 C44 109.9(3) . . ?
C51 C49 C50 111.744(2) . . ?
C51 C49 C52 106.956(1) . . ?
C46 C53 C54A 108.4(3) . . ?
C46 C53 C55A 108.7(3) . . ?
C54A C53 C55A 107.141(2) . . ?
C56A C53 C46 116.9(3) . . ?
C56A C53 C54A 106.454(2) . . ?
C56A C53 C55A 108.792(1) . . ?
C54B C53 C46 108.5(3) . . ?
C55B C53 C46 109.0(3) . . ?
C55B C53 C54B 115.240(2) . . ?
C56B C53 C46 104.5(3) . . ?
C56B C53 C54B 108.365(2) . . ?
C56B C53 C55B 110.616(1) . . ?
_shelx_res_file
;
TITL C2 in C2 #5
c2.res
created by SHELXL-2018/3 at 13:01:36 on 22-Apr-2020
REM reset to O3 #5
CELL 1.54178 19.1994 24.9081 14.312 90 120.352 90
ZERR 2 0.0004 0.0005 0.0003 0 0.002 0
LATT -7
SYMM -X,+Y,-Z
SFAC C H Co N O
UNIT 240 348 4 8 32
DFIX 1.3 C20 O4
SADI O6B C33 O6 C29
SIMU 0.0001 0.0002 1.7 O6 O6B
SIMU 0.01 0.02 1.7 O1 > C56B
ISOR 0.001 0.002 O6B
ISOR 0.003 0.006 O2A C1A
ISOR 0.01 0.02 O1A C8A C11B
L.S. 25
PLAN 2
SIZE 0.15 0.2 0.35
TEMP -173(2)
LIST 4
bond
fmap 2
acta 138
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT -3 138
OMIT -8 0 1
REM
REM
REM
WGHT 0.063800 10.005500
BASF 0.53064
FVAR 0.23813 0.66275 0.65405 0.82463 0.67814 0.91907
CO1 3 0.137710 0.939156 0.469476 11.00000 0.05697 0.04673 =
0.06205 0.00319 0.04552 0.00706
N1 4 -0.106137 0.940414 0.405128 11.00000 0.04622 0.04250 =
0.04616 -0.01062 0.02948 -0.00410
N2 4 0.007774 0.939294 0.380608 11.00000 0.04896 0.04033 =
0.04547 -0.00108 0.03201 0.00384
C57 1 -0.042612 0.939640 0.272594 11.00000 0.06174 0.04843 =
0.04510 -0.00643 0.03551 -0.01109
AFIX 43
H57 2 -0.020668 0.938975 0.226155 11.00000 -1.20000
AFIX 0
C58 1 -0.124565 0.940924 0.228128 11.00000 0.05968 0.05588 =
0.04718 0.00349 0.02952 -0.00178
AFIX 43
H58 2 -0.159732 0.941522 0.151871 11.00000 -1.20000
AFIX 0
C59 1 -0.154363 0.941320 0.297919 11.00000 0.04621 0.05294 =
0.05796 -0.00751 0.02969 -0.00250
AFIX 43
H59 2 -0.211136 0.942271 0.268600 11.00000 -1.20000
AFIX 0
C60 1 -0.027566 0.938928 0.440532 11.00000 0.04072 0.03651 =
0.04959 0.00695 0.03173 0.00759
PART 1
O1 5 0.260338 0.926550 0.568782 51.00000 0.06106 0.07037 =
0.06955 0.00057 0.03928 0.01816
O2 5 0.153794 0.855856 0.469253 51.00000 0.04950 0.02127 =
0.05927 0.00909 0.03584 0.01273
O3 5 0.142284 0.945023 0.326634 51.00000 0.04309 0.04725 =
0.03785 0.00232 0.02608 0.00190
O4 5 0.172102 1.017158 0.486657 51.00000 0.04051 0.06535 =
0.03005 -0.00705 0.02028 -0.00697
C1 1 10.287200 10.882900 10.550100 51.00000 0.06857 0.04935 =
0.05927 0.00949 0.04576 0.01761
C2 1 10.366480 10.871150 10.565590 51.00000 0.04840 0.05020 =
0.04753 0.00766 0.02817 0.00883
C3 1 10.373070 10.824850 10.519970 51.00000 0.05683 0.04805 =
0.05978 0.00847 0.04009 0.01062
AFIX 43
H3 2 0.425054 0.816310 0.531465 51.00000 -1.20000
AFIX 0
C4 1 10.310590 10.788469 10.457589 51.00000 0.05250 0.04594 =
0.06156 0.01553 0.03480 0.01576
C5 1 10.236769 10.798780 10.441760 51.00000 0.05209 0.04014 =
0.05708 0.01202 0.03698 0.01140
AFIX 43
H5 2 0.193847 0.774330 0.401416 51.00000 -1.20000
AFIX 0
C6 1 10.222700 10.845460 10.484479 51.00000 0.05971 0.04130 =
0.06041 0.01681 0.04276 0.00911
C7 1 10.434969 10.910890 10.631061 51.00000 0.05865 0.06532 =
0.05804 -0.00895 0.02838 0.00367
C8 1 10.516980 10.889320 10.653851 51.00000 0.04905 0.10246 =
0.06975 -0.01118 0.02498 0.02152
AFIX 137
H8A 2 0.528683 0.855441 0.693854 51.00000 -1.50000
H8B 2 0.559207 0.915565 0.697068 51.00000 -1.50000
H8C 2 0.515421 0.883182 0.585182 51.00000 -1.50000
AFIX 0
C9 1 10.416039 10.963150 10.566469 51.00000 0.05875 0.06404 =
0.07521 -0.01046 0.02051 -0.00307
AFIX 137
H9A 2 0.418050 0.956805 0.500294 51.00000 -1.50000
H9B 2 0.455953 0.990506 0.610474 51.00000 -1.50000
H9C 2 0.361993 0.975609 0.547273 51.00000 -1.50000
AFIX 0
C10 1 10.441770 10.920580 10.740290 51.00000 0.06960 0.10087 =
0.05185 -0.02380 0.02131 0.00437
AFIX 137
H10A 2 0.389338 0.932129 0.729258 51.00000 -1.50000
H10B 2 0.482071 0.948567 0.779429 51.00000 -1.50000
H10C 2 0.458282 0.887288 0.782567 51.00000 -1.50000
AFIX 0
C11A 1 10.326281 10.740109 10.402320 51.00000 0.05965 0.04412 =
0.08308 0.00644 0.03679 0.01547
C12A 1 10.382090 10.703090 10.493230 51.00000 0.08651 0.05745 =
0.11809 -0.00192 0.05413 0.00358
AFIX 137
H12A 2 0.427084 0.723859 0.549598 51.00000 -1.50000
H12B 2 0.403103 0.675543 0.465065 51.00000 -1.50000
H12C 2 0.352285 0.685853 0.524000 51.00000 -1.50000
AFIX 0
C13A 1 10.368871 10.761161 10.339680 51.00000 0.11086 0.07738 =
0.06462 -0.01429 0.04338 0.03639
AFIX 137
H13A 2 0.330213 0.781942 0.276354 51.00000 -1.50000
H13B 2 0.388196 0.730557 0.316019 51.00000 -1.50000
H13C 2 0.414664 0.784063 0.387749 51.00000 -1.50000
AFIX 0
C14A 1 10.251130 10.707809 10.322600 51.00000 0.11256 0.07041 =
0.14127 -0.00364 0.07238 0.00942
AFIX 137
H14A 2 0.228775 0.689593 0.362345 51.00000 -1.50000
H14B 2 0.266199 0.681076 0.285701 51.00000 -1.50000
H14C 2 0.210548 0.732185 0.268976 51.00000 -1.50000
AFIX 0
C15 1 0.180905 0.988130 0.330973 51.00000 0.02915 0.04201 =
0.03623 0.00347 0.01502 -0.00090
C16 1 0.212294 0.996927 0.261525 51.00000 0.03068 0.04710 =
0.03766 0.00537 0.02083 0.00377
C17 1 0.254229 1.045660 0.275501 51.00000 0.04924 0.04945 =
0.04764 0.00847 0.02868 -0.00129
AFIX 43
H17 2 0.275647 1.052569 0.229632 51.00000 -1.20000
AFIX 0
C18 1 0.266356 1.085651 0.355885 51.00000 0.05493 0.05117 =
0.04750 -0.00023 0.02238 -0.01069
C19 1 0.238373 1.075196 0.423562 51.00000 0.05259 0.06032 =
0.05170 -0.01009 0.01985 -0.00796
AFIX 43
H19 2 0.247862 1.100392 0.478601 51.00000 -1.20000
AFIX 0
C20 1 0.196635 1.029125 0.414722 51.00000 0.02800 0.06161 =
0.03295 -0.00088 0.01497 -0.00254
C21 1 10.202290 10.954160 10.177180 51.00000 0.04179 0.04291 =
0.04245 0.00887 0.02790 0.00313
C22 1 10.240549 10.901440 10.234519 51.00000 0.05970 0.05206 =
0.04424 0.00447 0.03343 0.01174
AFIX 137
H22A 2 0.297991 0.907185 0.286379 51.00000 -1.50000
H22B 2 0.234637 0.874561 0.180978 51.00000 -1.50000
H22C 2 0.213592 0.888712 0.273028 51.00000 -1.50000
AFIX 0
C23 1 10.240669 10.971049 10.110480 51.00000 0.05207 0.06276 =
0.04365 0.00031 0.03260 0.00214
AFIX 137
H23A 2 0.219056 1.006004 0.076802 51.00000 -1.50000
H23B 2 0.228217 0.944251 0.054021 51.00000 -1.50000
H23C 2 0.299311 0.973709 0.157905 51.00000 -1.50000
AFIX 0
C24 1 10.112221 10.946219 10.098730 51.00000 0.04284 0.05246 =
0.04863 -0.00600 0.01948 -0.00420
AFIX 137
H24A 2 0.087416 0.929681 0.137013 51.00000 -1.50000
H24B 2 0.104554 0.922792 0.039242 51.00000 -1.50000
H24C 2 0.086841 0.981085 0.069546 51.00000 -1.50000
AFIX 0
C25 1 10.315110 11.135509 10.359290 51.00000 0.08410 0.06863 =
0.07597 0.00026 0.04320 -0.02018
C26A 1 10.402029 11.118761 10.394230 51.00000 0.09273 0.13765 =
0.11249 0.01906 0.04318 -0.03521
AFIX 137
H26A 2 0.418956 1.089610 0.447306 51.00000 -1.50000
H26B 2 0.438167 1.149560 0.426822 51.00000 -1.50000
H26C 2 0.404346 1.106442 0.330824 51.00000 -1.50000
AFIX 0
C27A 1 10.316449 11.176360 10.440780 51.00000 0.11384 0.08459 =
0.06715 -0.01269 0.03340 -0.05635
AFIX 137
H27A 2 0.261489 1.181607 0.427135 51.00000 -1.50000
H27B 2 0.337791 1.210659 0.432548 51.00000 -1.50000
H27C 2 0.350920 1.162845 0.514575 51.00000 -1.50000
AFIX 0
C28A 1 10.275569 11.161231 10.246180 51.00000 0.11713 0.07763 =
0.07918 -0.00909 0.04154 -0.04050
AFIX 137
H28A 2 0.270756 1.134367 0.193201 51.00000 -1.50000
H28B 2 0.308963 1.191170 0.246920 51.00000 -1.50000
H28C 2 0.221793 1.174549 0.226344 51.00000 -1.50000
AFIX 0
PART 0
PART 2
O1A 5 0.268147 0.960135 0.579340 -51.00000 0.05390 0.06228 =
0.06911 -0.00169 0.03104 0.00932
O2A 5 0.145163 1.023746 0.447225 -51.00000 0.04225 0.05080 =
0.05225 -0.00150 0.02712 -0.00162
O3A 5 0.154533 0.933482 0.348902 -51.00000 0.03738 0.04165 =
0.02969 0.01076 0.01732 0.00680
O4A 5 0.155508 0.873806 0.474215 -51.00000 0.05684 0.02473 =
0.05872 0.00984 0.03827 0.00959
AFIX 66
C1A 1 0.281131 0.997217 0.534922 -51.00000 0.04976 0.05464 =
0.04873 0.00117 0.02932 -0.00487
C2A 1 0.360047 1.007801 0.561077 -51.00000 0.04992 0.06326 =
0.05674 -0.00285 0.03832 -0.00660
C3A 1 0.377752 1.054383 0.523681 -51.00000 0.04663 0.06029 =
0.04999 -0.00210 0.02361 -0.00853
AFIX 43
H3A 2 0.431688 1.061617 0.541557 -51.00000 -1.20000
AFIX 65
C4A 1 0.316542 1.090381 0.460131 -51.00000 0.05144 0.05783 =
0.05375 -0.00788 0.03225 -0.00985
C5A 1 0.237626 1.079798 0.433975 -51.00000 0.04831 0.05831 =
0.04823 -0.00743 0.02187 -0.00739
AFIX 43
H5A 2 0.195792 1.104401 0.390541 -51.00000 -1.20000
AFIX 65
C6A 1 0.219919 1.033216 0.471370 -51.00000 0.04559 0.06334 =
0.05418 -0.00480 0.02340 -0.00475
AFIX 0
C7A 1 10.432980 10.969960 10.633810 -51.00000 0.06202 0.07546 =
0.07359 -0.00477 0.03898 0.00047
C8A 1 10.512830 10.987860 10.642241 -51.00000 0.05430 0.08611 =
0.10550 0.01920 0.02708 0.03348
AFIX 137
H8AA 2 0.550505 0.957542 0.666230 -51.00000 -1.50000
H8AB 2 0.536453 1.017253 0.694640 -51.00000 -1.50000
H8AC 2 0.502290 1.000162 0.571210 -51.00000 -1.50000
AFIX 0
C9A 1 10.416679 10.911921 10.589660 -51.00000 0.07145 0.07175 =
0.07235 -0.00048 0.04259 0.02403
AFIX 137
H9AA 2 0.385738 0.912734 0.510344 -51.00000 -1.50000
H9AB 2 0.385819 0.892717 0.616651 -51.00000 -1.50000
H9AC 2 0.468142 0.893498 0.613981 -51.00000 -1.50000
AFIX 0
C10A 1 10.451620 10.965040 10.749880 -51.00000 0.07887 0.10069 =
0.10081 -0.00751 0.04109 0.00083
AFIX 137
H10D 2 0.404095 0.951187 0.750538 -51.00000 -1.50000
H10E 2 0.465791 1.000419 0.784553 -51.00000 -1.50000
H10F 2 0.497015 0.940336 0.789522 -51.00000 -1.50000
AFIX 0
C11B 1 10.334180 11.140050 10.410620 -51.00000 0.06489 0.06767 =
0.06894 -0.00147 0.04775 -0.00998
C12B 1 10.399580 11.175040 10.496019 -51.00000 0.07530 0.07121 =
0.07610 -0.02102 0.04877 -0.01503
AFIX 137
H12D 2 0.403426 1.208466 0.462781 -51.00000 -1.50000
H12E 2 0.451308 1.156021 0.528405 -51.00000 -1.50000
H12F 2 0.386459 1.183351 0.552308 -51.00000 -1.50000
AFIX 0
C13B 1 10.361630 11.129861 10.322121 -51.00000 0.05787 0.06937 =
0.07569 -0.01313 0.04906 -0.00686
AFIX 137
H13D 2 0.317893 1.111952 0.258505 -51.00000 -1.50000
H13E 2 0.409900 1.107126 0.353864 -51.00000 -1.50000
H13F 2 0.373714 1.164334 0.300423 -51.00000 -1.50000
AFIX 0
C14B 1 10.258321 11.176370 10.339980 -51.00000 0.07746 0.05101 =
0.06508 0.00248 0.02960 -0.02405
AFIX 137
H14D 2 0.276011 1.211456 0.328724 -51.00000 -1.50000
H14E 2 0.227857 1.181167 0.377427 -51.00000 -1.50000
H14F 2 0.223827 1.159114 0.269774 -51.00000 -1.50000
AFIX 0
C15A 1 0.191310 0.893078 0.346713 -51.00000 0.04023 0.03676 =
0.03023 0.00334 0.02288 -0.00008
C16A 1 0.221939 0.882721 0.269684 -51.00000 0.03269 0.04014 =
0.03335 -0.00141 0.01889 -0.00003
C17A 1 0.256186 0.836631 0.278736 -51.00000 0.03220 0.04669 =
0.03608 0.00088 0.02238 0.00882
AFIX 43
H17A 2 0.278522 0.830547 0.233666 -51.00000 -1.20000
AFIX 0
C18A 1 0.263294 0.795085 0.348610 -51.00000 0.04799 0.04823 =
0.05872 0.00683 0.04144 0.01197
C19A 1 0.225090 0.800339 0.412392 -51.00000 0.05511 0.03897 =
0.04962 0.01437 0.04050 0.01580
AFIX 43
H19A 2 0.220968 0.770349 0.450332 -51.00000 -1.20000
AFIX 0
C20A 1 0.193469 0.851300 0.417806 -51.00000 0.05265 0.03781 =
0.05240 0.00750 0.03401 0.00962
C21A 1 10.208590 10.926960 10.187370 -51.00000 0.04531 0.03812 =
0.03735 0.01142 0.02532 0.00129
C22A 1 10.253400 10.977900 10.249660 -51.00000 0.06340 0.04555 =
0.03893 0.00616 0.02844 -0.00431
AFIX 137
H22D 2 0.224278 0.994328 0.282213 -51.00000 -1.50000
H22E 2 0.256325 1.003427 0.199648 -51.00000 -1.50000
H22F 2 0.308123 0.968372 0.306772 -51.00000 -1.50000
AFIX 0
C23A 1 10.247519 10.908509 10.122520 -51.00000 0.05851 0.05421 =
0.04580 0.00263 0.03424 0.00260
AFIX 137
H23D 2 0.306130 0.906146 0.170517 -51.00000 -1.50000
H23E 2 0.235197 0.934376 0.064583 -51.00000 -1.50000
H23F 2 0.226213 0.873166 0.090848 -51.00000 -1.50000
AFIX 0
C24A 1 10.118811 10.935809 10.110701 -51.00000 0.05056 0.03683 =
0.04085 0.01288 0.02696 -0.00133
AFIX 137
H24D 2 0.097971 0.907984 0.054602 -51.00000 -1.50000
H24E 2 0.110243 0.971217 0.076733 -51.00000 -1.50000
H24F 2 0.090358 0.933929 0.151356 -51.00000 -1.50000
AFIX 0
C25A 1 10.303070 10.739519 10.357770 -51.00000 0.06357 0.04856 =
0.08642 0.00282 0.04979 0.00755
C26B 1 10.369981 10.732309 10.473129 -51.00000 0.08400 0.03870 =
0.07744 0.01579 0.01410 0.03090
AFIX 137
H26D 2 0.382704 0.766985 0.510560 -51.00000 -1.50000
H26E 2 0.418031 0.718304 0.474070 -51.00000 -1.50000
H26F 2 0.352778 0.706944 0.509876 -51.00000 -1.50000
AFIX 0
C27B 1 10.240669 10.694449 10.337910 -51.00000 0.10354 0.04554 =
0.15495 0.00091 0.09863 0.00194
AFIX 137
H27D 2 0.225279 0.696510 0.393495 -51.00000 -1.50000
H27E 2 0.264862 0.659307 0.341515 -51.00000 -1.50000
H27F 2 0.192655 0.699211 0.266239 -51.00000 -1.50000
AFIX 0
C28B 1 10.332250 10.734009 10.277369 -51.00000 0.05442 0.06313 =
0.06889 0.00219 0.02646 0.02003
AFIX 137
H28D 2 0.303763 0.759907 0.218440 -51.00000 -1.50000
H28E 2 0.321405 0.697523 0.247677 -51.00000 -1.50000
H28F 2 0.390402 0.741041 0.314130 -51.00000 -1.50000
AFIX 0
PART 0
O5 5 -0.088661 0.811637 0.440455 11.00000 0.12936 0.06628 =
0.04907 0.00325 0.05908 0.01849
AFIX 147
H5B 2 -0.118317 0.828003 0.458496 11.00000 -1.50000
AFIX 0
C29 1 -0.082346 0.790024 0.282014 11.00000 0.06271 0.04502 =
0.04766 0.00634 0.02432 0.00892
PART 2
AFIX 43
H29 2 -0.026189 0.783763 0.327897 -61.00000 -1.20000
AFIX 0
PART 0
C30 1 -0.117073 0.784192 0.172218 11.00000 0.06882 0.04377 =
0.04733 -0.00668 0.03068 -0.00857
C31 1 -0.197824 0.791704 0.106468 11.00000 0.06464 0.06906 =
0.05409 -0.00003 0.02671 -0.00764
AFIX 43
H31 2 -0.221321 0.785051 0.031109 11.00000 -1.20000
AFIX 0
C32 1 -0.247737 0.808986 0.146214 11.00000 0.05264 0.05800 =
0.08054 -0.00873 0.02852 -0.01038
C33 1 -0.210488 0.814230 0.260226 11.00000 0.05541 0.05143 =
0.08457 -0.00197 0.04664 0.00138
PART 1
AFIX 43
H33 2 -0.242463 0.824196 0.290849 61.00000 -1.20000
AFIX 0
PART 0
C34 1 -0.130013 0.805340 0.326975 11.00000 0.06750 0.04839 =
0.05700 0.00262 0.03798 0.00525
C35 1 9.937829 10.769469 10.123811 11.00000 0.07196 0.05495 =
0.05708 -0.01142 0.03829 -0.00918
C36 1 9.988270 10.717070 10.177990 11.00000 0.07404 0.07037 =
0.06890 -0.01655 0.04436 -0.00972
AFIX 137
H36A 2 0.026296 0.723864 0.254866 11.00000 -1.50000
H36B 2 0.018204 0.706888 0.141944 11.00000 -1.50000
H36C 2 -0.048325 0.687873 0.170851 11.00000 -1.50000
AFIX 0
C37 1 9.889020 10.759549 10.004519 11.00000 0.11550 0.10032 =
0.07181 -0.03326 0.05966 -0.04319
AFIX 137
H37A 2 -0.147908 0.729451 -0.009674 11.00000 -1.50000
H37B 2 -0.074843 0.750886 -0.023055 11.00000 -1.50000
H37C 2 -0.142170 0.791811 -0.031873 11.00000 -1.50000
AFIX 0
C38 1 9.996180 10.817841 10.144970 11.00000 0.08649 0.07079 =
0.06858 -0.01347 0.05293 -0.02199
AFIX 137
H38A 2 -0.035534 0.850462 0.112621 11.00000 -1.50000
H38B 2 0.029389 0.810255 0.112377 11.00000 -1.50000
H38C 2 0.031176 0.823056 0.223145 11.00000 -1.50000
AFIX 0
C39 1 9.663991 10.818181 10.080460 11.00000 0.05102 0.09184 =
0.09745 -0.02353 0.02752 -0.01935
PART 1
O6 5 -0.001825 0.784079 0.351808 61.00000 0.11904 0.07690 =
0.06474 -0.00866 0.06163 0.01494
AFIX 147
H6 2 0.011634 0.801686 0.408502 61.00000 -1.50000
AFIX 0
C40A 1 9.634390 10.799060 9.952089 21.00000 0.06670 0.09171 =
0.10982 -0.03475 0.00510 0.00675
AFIX 137
H40A 2 -0.344259 0.824339 -0.079721 21.00000 -1.50000
H40B 2 -0.424696 0.798810 -0.091135 21.00000 -1.50000
H40C 2 -0.344999 0.762969 -0.047135 21.00000 -1.50000
AFIX 0
C41A 1 9.621611 10.776079 10.119030 21.00000 0.04978 0.11909 =
0.15423 -0.00046 0.05200 -0.02652
AFIX 137
H41A 2 -0.365911 0.739568 0.106457 21.00000 -1.50000
H41B 2 -0.436942 0.781608 0.078025 21.00000 -1.50000
H41C 2 -0.358475 0.781073 0.196418 21.00000 -1.50000
AFIX 0
C42A 1 9.643460 10.874200 10.079820 21.00000 0.04826 0.08663 =
0.08161 -0.01198 0.02789 0.00524
AFIX 137
H42A 2 -0.342793 0.885048 0.153005 21.00000 -1.50000
H42B 2 -0.414524 0.879223 0.030184 21.00000 -1.50000
H42C 2 -0.326191 0.896224 0.055837 21.00000 -1.50000
AFIX 0
PART 0
PART 2
O6B 5 -0.270193 0.837402 0.268891 -61.00000 0.06284 0.06308 =
0.06346 -0.00015 0.03187 0.00002
AFIX 147
H6B 2 -0.265539 0.870941 0.269105 -61.00000 -1.50000
AFIX 0
C40B 1 9.643881 10.861430 9.976728 -21.00000 0.06464 0.09719 =
0.08777 0.00246 0.01598 0.01762
AFIX 137
H40D 2 -0.322159 0.893454 0.005831 -21.00000 -1.50000
H40E 2 -0.413100 0.871928 -0.059912 -21.00000 -1.50000
H40F 2 -0.344604 0.843652 -0.075078 -21.00000 -1.50000
AFIX 0
C41B 1 9.615500 10.770760 10.018950 -21.00000 0.07174 0.09980 =
0.12343 -0.02856 0.03131 -0.00807
AFIX 137
H41D 2 -0.350813 0.746400 0.004763 -21.00000 -1.50000
H41E 2 -0.430597 0.782615 -0.049918 -21.00000 -1.50000
H41F 2 -0.404065 0.751993 0.061446 -21.00000 -1.50000
AFIX 0
C42B 1 9.620041 10.850570 10.125541 -21.00000 0.04320 0.08797 =
0.07992 -0.04102 0.00952 0.00655
AFIX 137
H42D 2 -0.373759 0.832799 0.190412 -21.00000 -1.50000
H42E 2 -0.437405 0.852942 0.070811 -21.00000 -1.50000
H42F 2 -0.356934 0.886765 0.144346 -21.00000 -1.50000
AFIX 0
PART 0
O7 5 0.091979 1.067379 0.565886 11.00000 0.06863 0.07538 =
0.04616 0.00056 0.03094 0.02390
AFIX 147
H7 2 0.124510 1.055838 0.547649 11.00000 -1.50000
AFIX 0
C43 1 0.080867 1.087344 0.714170 11.00000 0.04671 0.04959 =
0.03836 -0.01141 0.02543 -0.00608
PART 2
AFIX 43
H43 2 0.024511 1.091481 0.666065 -41.00000 -1.20000
AFIX 0
PART 0
C44 1 0.112694 1.095851 0.824829 11.00000 0.04558 0.05697 =
0.04654 -0.01349 0.02846 -0.01199
C45 1 0.197226 1.088133 0.887620 11.00000 0.04822 0.06024 =
0.03765 -0.02039 0.01850 -0.02484
AFIX 43
H45 2 0.221739 1.092230 0.963818 11.00000 -1.20000
AFIX 0
C46 1 0.246814 1.075206 0.847557 11.00000 0.05151 0.05664 =
0.05174 -0.00325 0.02832 -0.01471
C47 1 0.211939 1.066242 0.737844 11.00000 0.06769 0.05465 =
0.04741 -0.00693 0.03380 -0.01374
PART 1
AFIX 43
H47 2 0.243893 1.055637 0.707572 41.00000 -1.20000
AFIX 0
PART 0
C48 1 0.130013 1.072968 0.673228 11.00000 0.06387 0.04380 =
0.04118 -0.00406 0.02882 -0.00239
C49 1 10.059640 11.111871 10.870890 11.00000 0.06718 0.06518 =
0.04495 -0.01543 0.03834 -0.01336
C50 1 10.001170 11.066990 10.852600 11.00000 0.05817 0.06412 =
0.05587 -0.00873 0.03610 -0.00475
AFIX 137
H50A 2 -0.030302 1.058600 0.775158 11.00000 -1.50000
H50B 2 -0.035337 1.078199 0.878074 11.00000 -1.50000
H50C 2 0.031213 1.035052 0.892702 11.00000 -1.50000
AFIX 0
C51 1 10.017130 11.162841 10.820770 11.00000 0.10263 0.06316 =
0.07171 -0.00983 0.06313 0.00555
AFIX 137
H51A 2 0.056740 1.190565 0.831550 11.00000 -1.50000
H51B 2 -0.013845 1.174302 0.854593 11.00000 -1.50000
H51C 2 -0.019587 1.157330 0.743060 11.00000 -1.50000
AFIX 0
C52 1 10.111731 11.122050 10.994539 11.00000 0.06874 0.07711 =
0.04488 -0.01678 0.03662 -0.01170
AFIX 137
H52A 2 0.138756 1.088672 1.031168 11.00000 -1.50000
H52B 2 0.077018 1.134338 1.022161 11.00000 -1.50000
H52C 2 0.152317 1.149574 1.008384 11.00000 -1.50000
AFIX 0
C53 1 10.339549 11.069880 10.923070 11.00000 0.04816 0.07199 =
0.07379 -0.00812 0.02410 -0.00692
PART 1
O8 5 0.000311 1.095390 0.647107 41.00000 0.03151 0.07729 =
0.03061 -0.00712 0.00779 0.00994
AFIX 147
H8 2 -0.009952 1.096940 0.582736 41.00000 -1.50000
AFIX 0
C54A 1 10.381710 11.113851 10.890290 31.00000 0.05599 0.08914 =
0.09392 -0.00685 0.03673 -0.01734
AFIX 137
H54A 2 0.369510 1.107371 0.815974 31.00000 -1.50000
H54B 2 0.440220 1.112252 0.939608 31.00000 -1.50000
H54C 2 0.361751 1.149406 0.894801 31.00000 -1.50000
AFIX 0
C55A 1 10.367130 11.013350 10.902659 31.00000 0.09503 0.06699 =
0.11994 0.00022 0.01219 0.01008
AFIX 137
H55A 2 0.341115 0.984748 0.921131 31.00000 -1.50000
H55B 2 0.425880 1.010039 0.947974 31.00000 -1.50000
H55C 2 0.351475 1.010263 0.826234 31.00000 -1.50000
AFIX 0
C56A 1 10.370260 11.076139 11.035970 31.00000 0.05562 0.11225 =
0.06179 -0.01315 0.02131 -0.02354
AFIX 137
H56A 2 0.356156 1.111870 1.049972 31.00000 -1.50000
H56B 2 0.429103 1.072164 1.074991 31.00000 -1.50000
H56C 2 0.346698 1.048700 1.060791 31.00000 -1.50000
AFIX 0
PART 0
PART 2
O8B 5 0.256255 1.053329 0.702644 -41.00000 0.04414 0.04965 =
0.08669 0.00360 0.03965 0.00559
AFIX 147
H8BA 2 0.236651 1.064647 0.638940 -41.00000 -1.50000
AFIX 0
C54B 1 10.362720 11.093760 11.033760 -31.00000 0.05429 0.06966 =
0.09330 -0.03041 -0.01479 -0.00945
AFIX 3
H54D 2 0.356960 1.132900 1.027670 -31.00000 -1.50000
H54E 2 0.418840 1.084500 1.086240 -31.00000 -1.50000
H54F 2 0.327180 1.079160 1.058140 -31.00000 -1.50000
AFIX 0
C55B 1 10.381391 11.094760 10.867950 -31.00000 0.05977 0.10222 =
0.10569 0.02191 0.03091 0.01137
AFIX 137
H55D 2 0.367493 1.074548 0.802028 -31.00000 -1.50000
H55E 2 0.439951 1.093728 0.917125 -31.00000 -1.50000
H55F 2 0.363811 1.132111 0.849019 -31.00000 -1.50000
AFIX 0
C56B 1 10.353971 11.012200 10.935889 -31.00000 0.06941 0.08720 =
0.11451 -0.02205 0.02684 0.02077
AFIX 137
H56D 2 0.329351 0.997159 0.975692 -31.00000 -1.50000
H56E 2 0.412215 1.005356 0.976203 -31.00000 -1.50000
H56F 2 0.330045 0.995289 0.864395 -31.00000 -1.50000
AFIX 0
HKLF 4
REM C2 in C2 #5
REM wR2 = 0.1512, GooF = S = 1.047, Restrained GooF = 1.036 for all data
REM R1 = 0.0577 for 8333 Fo > 4sig(Fo) and 0.0603 for all 8908 data
REM 861 parameters refined using 1046 restraints
END
WGHT 0.0638 10.0082
REM Highest difference peak 0.566, deepest hole -0.458, 1-sigma level 0.042
Q1 1 0.4134 0.7328 0.4309 11.00000 0.05 0.30
Q2 1 0.0961 0.9423 0.4164 11.00000 0.05 0.29
;
_shelx_res_checksum 1541
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.469(8)
2 0.531(8)
#######################################################################
#
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 1995087'
_audit_update_record
;
2020-04-23 deposited with the CCDC. 2020-04-29 downloaded from the CCDC.
;
_audit_creation_date 2020-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C64 H86 Co2 N4 O8, 4(C14 H22 O2)'
_chemical_formula_sum 'C120 H174 Co2 N4 O16'
_chemical_formula_weight 2046.48
_chemical_absolute_configuration ?
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 5
_space_group_name_H-M_alt 'C 1 2 1'
_space_group_name_Hall 'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
_cell_length_a 19.2493(4)
_cell_length_b 25.2702(5)
_cell_length_c 14.4843(3)
_cell_angle_alpha 90
_cell_angle_beta 120.098(2)
_cell_angle_gamma 90
_cell_volume 6095.7(2)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 9642
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 73.2460
_cell_measurement_theta_min 3.1660
_shelx_estimated_absorpt_T_max 0.696
_shelx_estimated_absorpt_T_min 0.463
_exptl_absorpt_coefficient_mu 2.600
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.80562
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour black
_exptl_crystal_colour_primary black
_exptl_crystal_density_diffrn 1.115
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2208
_exptl_crystal_preparation ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.15
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0269
_diffrn_reflns_av_unetI/netI 0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 17898
_diffrn_reflns_point_group_measured_fraction_full 0.697
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full 68.997
_diffrn_reflns_theta_max 68.997
_diffrn_reflns_theta_min 3.178
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'multiwire proportional'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_source ?
_diffrn_special_details ?
_reflns_Friedel_coverage 0.369
_reflns_Friedel_fraction_full 0.385
_reflns_Friedel_fraction_max 0.385
_reflns_number_gt 6894
_reflns_number_total 7907
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement ?
_computing_data_collection ?
_computing_data_reduction ?
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max 0.389
_refine_diff_density_min -0.308
_refine_diff_density_rms 0.052
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.564(10)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.102
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 820
_refine_ls_number_reflns 7907
_refine_ls_number_restraints 1039
_refine_ls_R_factor_all 0.0750
_refine_ls_R_factor_gt 0.0693
_refine_ls_restrained_S_all 1.117
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1541P)^2^+1.9051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2099
_refine_ls_wR_factor_ref 0.2168
_refine_special_details ?
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.436(10)
0.564(10)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
3. Restrained distances
O6B-C33 \\sim O6-C29
with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O6 \\sim O6B: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
O1 \\sim O2 \\sim O3 \\sim O4 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11A \\sim C12A \\sim C13A
\\sim C14A \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26A \\sim C27A \\sim C28A
\\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim C1A \\sim C2A \\sim C3A \\sim C4A
\\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11B \\sim
C12B \\sim C13B \\sim C14B \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim
C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim
C26B \\sim C27B \\sim C28B \\sim O5 \\sim C29 \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim O6
\\sim C40A \\sim C41A \\sim C42A \\sim O6B \\sim C40B \\sim C41B \\sim C42B
\\sim O7 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim O8 \\sim C54A \\sim C55A \\sim
C56A \\sim O8B \\sim C54B \\sim C55B \\sim C56B: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(O6B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O1A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=
Sof(H41F)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=
Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
Sof(C54B)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55B)=Sof(H55D)=Sof(H55E)=
Sof(H55F)=Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
Sof(C54A)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=
Sof(H55C)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
Sof(H43)=Sof(O8B)=Sof(H8BA)=1-FVAR(3)
Sof(H47)=Sof(O8)=Sof(H8)=FVAR(3)
Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=
Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
Sof(H10F)=Sof(C11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13B)=
Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
Sof(C15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=
Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=
Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
Sof(C25A)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27D)=
Sof(H27E)=Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(4)
Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=
Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
Sof(H13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(C16)=Sof(C17)=
Sof(H17)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(C22)=Sof(H22A)=
Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27A)=
Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(4)
Sof(H29)=Sof(O6B)=Sof(H6B)=1-FVAR(5)
Sof(H33)=Sof(O6)=Sof(H6)=FVAR(5)
Fixed X: C1(0.2872) C2(0.36648) C3(0.37307) C4(0.31059) C5(0.236769)
C6(0.2227) C7(0.434969) C8(0.51698) C9(0.416039) C10(0.44177) C11A(0.326281)
C12A(0.38209) C13A(0.368871) C14A(0.25113) C21(0.20229) C22(0.240549)
C23(0.240669) C24(0.112221) C25(0.31511) C26A(0.402029) C27A(0.316449)
C28A(0.275569) C7A(0.43298) C8A(0.51283) C9A(0.416679) C10A(0.45162)
C11B(0.33418) C12B(0.39958) C13B(0.36163) C14B(0.258321) C21A(0.20859)
C22A(0.2534) C23A(0.247519) C24A(0.118811) C25A(0.30307) C26B(0.369981)
C27B(0.240669) C28B(0.33225) C35(-0.062171) C36(-0.01173) C37(-0.11098) C38(-
0.00382) C39(-0.336009) C40A(-0.36561) C41A(-0.378389) C42A(-0.35654) C40B(-
0.356119) C41B(-0.3845) C42B(-0.379959) C49(0.05964) C50(0.00117) C51(0.01713)
C52(0.111731) C53(0.339549) C54A(0.38171) C55A(0.36713) C56A(0.37026)
C54B(0.36272) C55B(0.381391) C56B(0.353971)
Fixed Y: C1(0.8829) C2(0.87115) C3(0.82485) C4(0.788469) C5(0.79878)
C6(0.84546) C7(0.91089) C8(0.88932) C9(0.96315) C10(0.92058) C11A(0.740109)
C12A(0.70309) C13A(0.761161) C14A(0.707809) C21(0.95416) C22(0.90144)
C23(0.971049) C24(0.946219) C25(1.135509) C26A(1.118761) C27A(1.17636)
C28A(1.161231) C7A(0.96996) C8A(0.98786) C9A(0.911921) C10A(0.96504)
C11B(1.14005) C12B(1.17504) C13B(1.129861) C14B(1.17637) C21A(0.92696)
C22A(0.9779) C23A(0.908509) C24A(0.935809) C25A(0.739519) C26B(0.732309)
C27B(0.694449) C28B(0.734009) C35(0.769469) C36(0.71707) C37(0.759549)
C38(0.817841) C39(0.818181) C40A(0.79906) C41A(0.776079) C42A(0.8742)
C40B(0.86143) C41B(0.77076) C42B(0.85057) C49(1.111871) C50(1.06699)
C51(1.162841) C52(1.12205) C53(1.06988) C54A(1.113851) C55A(1.01335)
C56A(1.076139) C54B(1.09376) C55B(1.09476) C56B(1.0122)
Fixed Z: C1(0.5501) C2(0.56559) C3(0.51997) C4(0.457589) C5(0.44176)
C6(0.484479) C7(0.631061) C8(0.653851) C9(0.566469) C10(0.74029) C11A(0.40232)
C12A(0.49323) C13A(0.33968) C14A(0.3226) C21(0.17718) C22(0.234519)
C23(0.11048) C24(0.09873) C25(0.35929) C26A(0.39423) C27A(0.44078)
C28A(0.24618) C7A(0.63381) C8A(0.642241) C9A(0.58966) C10A(0.74988)
C11B(0.41062) C12B(0.496019) C13B(0.322121) C14B(0.33998) C21A(0.18737)
C22A(0.24966) C23A(0.12252) C24A(0.110701) C25A(0.35777) C26B(0.473129)
C27B(0.33791) C28B(0.277369) C35(0.123811) C36(0.17799) C37(0.004519)
C38(0.14497) C39(0.08046) C40A(-0.047911) C41A(0.11903) C42A(0.07982) C40B(-
0.023272) C41B(0.01895) C42B(0.125541) C49(0.87089) C50(0.8526) C51(0.82077)
C52(0.994539) C53(0.92307) C54A(0.89029) C55A(0.902659) C56A(1.03597)
C54B(1.03376) C55B(0.86795) C56B(0.935889)
6.a Riding coordinates:
C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12A(H12A,H12B,H12C),
C13A(H13A,H13B,H13C), C14A(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
H23C), C24(H24A,H24B,H24C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C),
C28A(H28A,H28B,H28C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,
H10F), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C14B(H14D,H14E,H14F),
C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C26B(H26D,
H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F), C36(H36A,H36B,H36C),
C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40A(H40A,H40B,H40C), C41A(H41A,H41B,
H41C), C42A(H42A,H42B,H42C), C40B(H40D,H40E,H40F), C41B(H41D,H41E,H41F),
C42B(H42D,H42E,H42F), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
H52C), C54A(H54A,H54B,H54C), C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C),
C54B(H54D,H54E,H54F), C55B(H55D,H55E,H55F), C56B(H56D,H56E,H56F)
6.b Aromatic/amide H refined with riding coordinates:
C57(H57), C58(H58), C59(H59), C3(H3), C5(H5), C17(H17), C19(H19), C3A(H3A),
C5A(H5A), C17A(H17A), C19A(H19A), C29(H29), C31(H31), C33(H33), C43(H43),
C45(H45), C47(H47)
6.c Fitted hexagon refined as free rotating group:
C1A(C2A,C3A,C4A,C5A,C6A)
6.d Idealised tetrahedral OH refined as rotating group:
O5(H5B), O6(H6), O6B(H6B), O7(H7), O8(H8), O8B(H8BA)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13811(4) 0.93882(13) 0.47109(6) 0.0558(3) Uani 1 1 d . . . . .
N1 N -0.1054(2) 0.9400(3) 0.4054(3) 0.0518(8) Uani 1 1 d . . . . .
N2 N 0.0081(2) 0.9380(3) 0.3823(3) 0.0508(8) Uani 1 1 d . . . . .
C57 C -0.0402(3) 0.9391(5) 0.2774(4) 0.0663(12) Uani 1 1 d . . . . .
H57 H -0.018177 0.939258 0.233083 0.080 Uiso 1 1 calc R . . . .
C58 C -0.1223(3) 0.9400(5) 0.2327(4) 0.0728(14) Uani 1 1 d . . . . .
H58 H -0.155877 0.939991 0.159070 0.087 Uiso 1 1 calc R . . . .
C59 C -0.1535(3) 0.9409(5) 0.3006(4) 0.0641(12) Uani 1 1 d . . . . .
H59 H -0.208801 0.942175 0.272125 0.077 Uiso 1 1 calc R . . . .
C60 C -0.0266(2) 0.9389(4) 0.4418(3) 0.0469(8) Uani 1 1 d . . . . .
O1 O 0.2602(5) 0.9260(4) 0.5653(7) 0.0669(19) Uani 0.734(5) 1 d . U P A 1
O2 O 0.1516(11) 0.8564(4) 0.4668(14) 0.059(2) Uani 0.734(5) 1 d . U P A 1
O3 O 0.1423(5) 0.9423(9) 0.3322(10) 0.063(2) Uani 0.734(5) 1 d . U P A 1
O4 O 0.1640(5) 1.0179(3) 0.4788(5) 0.0540(15) Uani 0.734(5) 1 d . U P A 1
C1 C 0.287200 0.882900 0.550100 0.0596(18) Uani 0.734(5) 1 d . U P A 1
C2 C 0.366480 0.871150 0.565590 0.0645(19) Uani 0.734(5) 1 d . U P A 1
C3 C 0.373070 0.824850 0.519970 0.071(2) Uani 0.734(5) 1 d . U P A 1
H3 H 0.423841 0.816592 0.531284 0.085 Uiso 0.734(5) 1 calc R . P A 1
C4 C 0.310590 0.788469 0.457589 0.072(2) Uani 0.734(5) 1 d . U P A 1
C5 C 0.236769 0.798780 0.441760 0.066(3) Uani 0.734(5) 1 d . U P A 1
H5 H 0.194902 0.775272 0.402757 0.079 Uiso 0.734(5) 1 calc R . P A 1
C6 C 0.222700 0.845460 0.484479 0.066(2) Uani 0.734(5) 1 d . U P A 1
C7 C 0.434969 0.910890 0.631061 0.094(3) Uani 0.734(5) 1 d . U P A 1
C8 C 0.516980 0.889320 0.653851 0.111(5) Uani 0.734(5) 1 d . U P A 1
H8A H 0.528420 0.856900 0.693410 0.166 Uiso 0.734(5) 1 d R . P A 1
H8B H 0.558070 0.914820 0.694730 0.166 Uiso 0.734(5) 1 d R . P A 1
H8C H 0.515540 0.882810 0.587610 0.166 Uiso 0.734(5) 1 d R . P A 1
C9 C 0.416039 0.963150 0.566469 0.115(4) Uani 0.734(5) 1 d . U P A 1
H9A H 0.384150 0.955510 0.491640 0.173 Uiso 0.734(5) 1 d R . P A 1
H9B H 0.465330 0.979700 0.580680 0.173 Uiso 0.734(5) 1 d R . P A 1
H9C H 0.386940 0.986550 0.587150 0.173 Uiso 0.734(5) 1 d R . P A 1
C10 C 0.441770 0.920580 0.740290 0.115(5) Uani 0.734(5) 1 d . U P A 1
H10A H 0.409280 0.950440 0.735450 0.173 Uiso 0.734(5) 1 d R . P A 1
H10B H 0.496760 0.927540 0.792690 0.173 Uiso 0.734(5) 1 d R . P A 1
H10C H 0.423510 0.889800 0.760800 0.173 Uiso 0.734(5) 1 d R . P A 1
C11A C 0.326281 0.740109 0.402320 0.094(3) Uani 0.734(5) 1 d . U P A 1
C12A C 0.382090 0.703090 0.493230 0.132(5) Uani 0.734(5) 1 d . U P A 1
H12A H 0.392250 0.717660 0.560090 0.198 Uiso 0.734(5) 1 d R . P A 1
H12B H 0.431890 0.699360 0.493670 0.198 Uiso 0.734(5) 1 d R . P A 1
H12C H 0.357130 0.669040 0.482930 0.198 Uiso 0.734(5) 1 d R . P A 1
C13A C 0.368871 0.761161 0.339680 0.107(4) Uani 0.734(5) 1 d . U P A 1
H13A H 0.328870 0.769840 0.267760 0.161 Uiso 0.734(5) 1 d R . P A 1
H13B H 0.403690 0.734210 0.338830 0.161 Uiso 0.734(5) 1 d R . P A 1
H13C H 0.399780 0.792160 0.374600 0.161 Uiso 0.734(5) 1 d R . P A 1
C14A C 0.251130 0.707809 0.322600 0.140(6) Uani 0.734(5) 1 d . U P A 1
H14A H 0.220160 0.698810 0.355620 0.210 Uiso 0.734(5) 1 d R . P A 1
H14B H 0.267890 0.676020 0.303040 0.210 Uiso 0.734(5) 1 d R . P A 1
H14C H 0.218930 0.728660 0.259920 0.210 Uiso 0.734(5) 1 d R . P A 1
C15 C 0.1824(5) 0.9875(4) 0.3368(7) 0.0506(16) Uani 0.734(5) 1 d . U P A 1
C16 C 0.2135(5) 0.9970(4) 0.2663(7) 0.0522(17) Uani 0.734(5) 1 d . U P A 1
C17 C 0.2531(7) 1.0432(4) 0.2769(8) 0.064(2) Uani 0.734(5) 1 d . U P A 1
H17 H 0.274349 1.049318 0.232635 0.077 Uiso 0.734(5) 1 calc R . P A 1
C18 C 0.2635(7) 1.0829(5) 0.3538(8) 0.069(2) Uani 0.734(5) 1 d . U P A 1
C19 C 0.2334(8) 1.0741(6) 0.4174(10) 0.068(2) Uani 0.734(5) 1 d . U P A 1
H19 H 0.239959 1.100039 0.466735 0.082 Uiso 0.734(5) 1 calc R . P A 1
C20 C 0.1929(6) 1.0283(4) 0.4138(8) 0.0530(16) Uani 0.734(5) 1 d . U P A 1
C21 C 0.202290 0.954160 0.177180 0.071(2) Uani 0.734(5) 1 d . U P A 1
C22 C 0.240549 0.901440 0.234519 0.084(3) Uani 0.734(5) 1 d . U P A 1
H22A H 0.294400 0.907840 0.291250 0.126 Uiso 0.734(5) 1 d R . P A 1
H22B H 0.241520 0.876980 0.184470 0.126 Uiso 0.734(5) 1 d R . P A 1
H22C H 0.209470 0.886780 0.263420 0.126 Uiso 0.734(5) 1 d R . P A 1
C23 C 0.240669 0.971049 0.110480 0.094(3) Uani 0.734(5) 1 d . U P A 1
H23A H 0.224560 1.006560 0.085180 0.142 Uiso 0.734(5) 1 d R . P A 1
H23B H 0.223260 0.947590 0.050750 0.142 Uiso 0.734(5) 1 d R . P A 1
H23C H 0.298090 0.969520 0.153980 0.142 Uiso 0.734(5) 1 d R . P A 1
C24 C 0.112221 0.946219 0.098730 0.100(4) Uani 0.734(5) 1 d . U P A 1
H24A H 0.090510 0.922100 0.128980 0.149 Uiso 0.734(5) 1 d R . P A 1
H24B H 0.104840 0.931980 0.032960 0.149 Uiso 0.734(5) 1 d R . P A 1
H24C H 0.085040 0.979620 0.085250 0.149 Uiso 0.734(5) 1 d R . P A 1
C25 C 0.315110 1.135509 0.359290 0.106(3) Uani 0.734(5) 1 d . U P A 1
C26A C 0.402029 1.118761 0.394230 0.150(6) Uani 0.734(5) 1 d . U P A 1
H26A H 0.424340 1.099720 0.460390 0.226 Uiso 0.734(5) 1 d R . P A 1
H26B H 0.433870 1.149690 0.403530 0.226 Uiso 0.734(5) 1 d R . P A 1
H26C H 0.401900 1.096470 0.340480 0.226 Uiso 0.734(5) 1 d R . P A 1
C27A C 0.316449 1.176361 0.440780 0.146(5) Uani 0.734(5) 1 d . U P A 1
H27A H 0.262450 1.186420 0.419950 0.219 Uiso 0.734(5) 1 d R . P A 1
H27B H 0.346200 1.207110 0.442020 0.219 Uiso 0.734(5) 1 d R . P A 1
H27C H 0.341520 1.160720 0.510570 0.219 Uiso 0.734(5) 1 d R . P A 1
C28A C 0.275569 1.161232 0.246180 0.153(6) Uani 0.734(5) 1 d . U P A 1
H28A H 0.273520 1.135790 0.195650 0.230 Uiso 0.734(5) 1 d R . P A 1
H28B H 0.306780 1.191220 0.247800 0.230 Uiso 0.734(5) 1 d R . P A 1
H28C H 0.222090 1.172510 0.225510 0.230 Uiso 0.734(5) 1 d R . P A 1
O1A O 0.2610(15) 0.9560(13) 0.577(2) 0.071(4) Uani 0.266(5) 1 d . U P A 2
O2A O 0.1395(13) 1.0199(10) 0.4319(17) 0.063(4) Uani 0.266(5) 1 d . U P A 2
O3A O 0.1611(17) 0.943(2) 0.351(3) 0.056(4) Uani 0.266(5) 1 d . U P A 2
O4A O 0.153(3) 0.8694(14) 0.475(4) 0.063(5) Uani 0.266(5) 1 d . U P A 2
C1A C 0.2716(10) 0.9954(6) 0.5298(14) 0.060(4) Uani 0.266(5) 1 d . U P A 2
C2A C 0.3504(8) 1.0057(7) 0.5560(14) 0.077(5) Uani 0.266(5) 1 d G U P A 2
C3A C 0.3690(8) 1.0526(8) 0.5230(15) 0.077(5) Uani 0.266(5) 1 d G U P A 2
H3A H 0.421642 1.059494 0.540532 0.092 Uiso 0.266(5) 1 calc R . P A 2
C4A C 0.3089(12) 1.0891(7) 0.4639(16) 0.081(4) Uani 0.266(5) 1 d G U P A 2
C5A C 0.2301(10) 1.0788(7) 0.4377(17) 0.069(4) Uani 0.266(5) 1 d G U P A 2
H5A H 0.189904 1.103247 0.398095 0.083 Uiso 0.266(5) 1 calc R . P A 2
C6A C 0.2115(8) 1.0319(8) 0.4707(16) 0.057(3) Uani 0.266(5) 1 d G U P A 2
C7A C 0.432980 0.969960 0.633810 0.096(5) Uani 0.266(5) 1 d . U P A 2
C8A C 0.512830 0.987860 0.642241 0.113(10) Uani 0.266(5) 1 d . U P A 2
H8AA H 0.542300 0.957360 0.641540 0.169 Uiso 0.266(5) 1 d R . P A 2
H8AB H 0.544150 1.007030 0.707580 0.169 Uiso 0.266(5) 1 d R . P A 2
H8AC H 0.501590 1.010290 0.582840 0.169 Uiso 0.266(5) 1 d R . P A 2
C9A C 0.416679 0.911921 0.589660 0.101(7) Uani 0.266(5) 1 d . U P A 2
H9AA H 0.366000 0.910500 0.524400 0.151 Uiso 0.266(5) 1 d R . P A 2
H9AB H 0.415410 0.888670 0.641210 0.151 Uiso 0.266(5) 1 d R . P A 2
H9AC H 0.458640 0.901050 0.576330 0.151 Uiso 0.266(5) 1 d R . P A 2
C10A C 0.451620 0.965040 0.749880 0.133(10) Uani 0.266(5) 1 d . U P A 2
H10D H 0.415430 0.940070 0.753390 0.200 Uiso 0.266(5) 1 d R . P A 2
H10E H 0.445180 0.998920 0.774650 0.200 Uiso 0.266(5) 1 d R . P A 2
H10F H 0.505880 0.953060 0.794040 0.200 Uiso 0.266(5) 1 d R . P A 2
C11B C 0.334180 1.140049 0.410620 0.110(5) Uani 0.266(5) 1 d . U P A 2
C12B C 0.399580 1.175041 0.496019 0.119(9) Uani 0.266(5) 1 d . U P A 2
H12D H 0.399650 1.208800 0.465670 0.179 Uiso 0.266(5) 1 d R . P A 2
H12E H 0.450920 1.158380 0.522250 0.179 Uiso 0.266(5) 1 d R . P A 2
H12F H 0.389260 1.179920 0.553790 0.179 Uiso 0.266(5) 1 d R . P A 2
C13B C 0.361630 1.129860 0.322121 0.119(8) Uani 0.266(5) 1 d . U P A 2
H13D H 0.344910 1.095160 0.292050 0.178 Uiso 0.266(5) 1 d R . P A 2
H13E H 0.418990 1.132550 0.355730 0.178 Uiso 0.266(5) 1 d R . P A 2
H13F H 0.337120 1.155880 0.266570 0.178 Uiso 0.266(5) 1 d R . P A 2
C14B C 0.258321 1.176369 0.339980 0.114(7) Uani 0.266(5) 1 d . U P A 2
H14D H 0.225610 1.178500 0.372630 0.171 Uiso 0.266(5) 1 d R . P A 2
H14E H 0.227540 1.161360 0.269920 0.171 Uiso 0.266(5) 1 d R . P A 2
H14F H 0.275960 1.211190 0.334700 0.171 Uiso 0.266(5) 1 d R . P A 2
C15A C 0.1861(17) 0.8917(12) 0.339(2) 0.062(4) Uani 0.266(5) 1 d . U P A 2
C16A C 0.221(2) 0.8862(14) 0.268(3) 0.071(5) Uani 0.266(5) 1 d . U P A 2
C17A C 0.2491(19) 0.8359(13) 0.280(3) 0.069(5) Uani 0.266(5) 1 d . U P A 2
H17A H 0.262897 0.827693 0.228943 0.083 Uiso 0.266(5) 1 calc R . P A 2
C18A C 0.2632(19) 0.7933(14) 0.349(3) 0.075(4) Uani 0.266(5) 1 d . U P A 2
C19A C 0.223(2) 0.8033(15) 0.417(3) 0.067(4) Uani 0.266(5) 1 d . U P A 2
H19A H 0.218928 0.776037 0.457390 0.081 Uiso 0.266(5) 1 calc R . P A 2
C20A C 0.1953(17) 0.8504(12) 0.418(3) 0.061(4) Uani 0.266(5) 1 d . U P A 2
C21A C 0.208590 0.926960 0.187370 0.066(4) Uani 0.266(5) 1 d . U P A 2
C22A C 0.253400 0.977900 0.249660 0.081(6) Uani 0.266(5) 1 d . U P A 2
H22D H 0.223860 0.994230 0.279240 0.122 Uiso 0.266(5) 1 d R . P A 2
H22E H 0.257800 1.002180 0.201860 0.122 Uiso 0.266(5) 1 d R . P A 2
H22F H 0.306110 0.968630 0.306200 0.122 Uiso 0.266(5) 1 d R . P A 2
C23A C 0.247519 0.908509 0.122520 0.087(7) Uani 0.266(5) 1 d . U P A 2
H23D H 0.301740 0.897490 0.170360 0.131 Uiso 0.266(5) 1 d R . P A 2
H23E H 0.247600 0.937160 0.079050 0.131 Uiso 0.266(5) 1 d R . P A 2
H23F H 0.217510 0.879360 0.077690 0.131 Uiso 0.266(5) 1 d R . P A 2
C24A C 0.118811 0.935809 0.110701 0.064(6) Uani 0.266(5) 1 d . U P A 2
H24D H 0.100450 0.912080 0.051200 0.096 Uiso 0.266(5) 1 d R . P A 2
H24E H 0.110010 0.971680 0.085520 0.096 Uiso 0.266(5) 1 d R . P A 2
H24F H 0.089690 0.929210 0.147320 0.096 Uiso 0.266(5) 1 d R . P A 2
C25A C 0.303070 0.739519 0.357770 0.102(5) Uani 0.266(5) 1 d . U P A 2
C26B C 0.369981 0.732309 0.473129 0.103(7) Uani 0.266(5) 1 d . U P A 2
H26D H 0.378020 0.764860 0.511400 0.154 Uiso 0.266(5) 1 d R . P A 2
H26E H 0.418730 0.722620 0.474550 0.154 Uiso 0.266(5) 1 d R . P A 2
H26F H 0.355310 0.704910 0.506060 0.154 Uiso 0.266(5) 1 d R . P A 2
C27B C 0.240669 0.694449 0.337910 0.136(11) Uani 0.266(5) 1 d . U P A 2
H27D H 0.229710 0.693850 0.395670 0.205 Uiso 0.266(5) 1 d R . P A 2
H27E H 0.262420 0.660920 0.333800 0.205 Uiso 0.266(5) 1 d R . P A 2
H27F H 0.191800 0.701080 0.272140 0.205 Uiso 0.266(5) 1 d R . P A 2
C28B C 0.332250 0.734009 0.277369 0.116(9) Uani 0.266(5) 1 d . U P A 2
H28D H 0.287170 0.727530 0.207600 0.174 Uiso 0.266(5) 1 d R . P A 2
H28E H 0.369250 0.704980 0.297800 0.174 Uiso 0.266(5) 1 d R . P A 2
H28F H 0.358610 0.766070 0.276340 0.174 Uiso 0.266(5) 1 d R . P A 2
O5 O -0.0910(6) 0.8071(4) 0.4365(5) 0.108(3) Uani 1 1 d . U . . .
H5B H -0.122292 0.819746 0.453316 0.162 Uiso 1 1 calc GR . . . .
C29 C -0.0821(6) 0.7890(4) 0.2845(7) 0.073(2) Uani 1 1 d D U . . .
H29 H -0.027546 0.782727 0.328922 0.087 Uiso 0.141(17) 1 calc R . P B 2
C30 C -0.1155(6) 0.7830(4) 0.1752(7) 0.083(2) Uani 1 1 d . U . . .
C31 C -0.1938(7) 0.7909(5) 0.1155(9) 0.095(3) Uani 1 1 d . U . . .
H31 H -0.217157 0.784310 0.042732 0.114 Uiso 1 1 calc R . . . .
C32 C -0.2448(7) 0.8086(5) 0.1532(9) 0.098(3) Uani 1 1 d . U . . .
C33 C -0.2062(7) 0.8147(4) 0.2658(9) 0.091(2) Uani 1 1 d D U . . .
H33 H -0.235746 0.826316 0.296649 0.110 Uiso 0.859(17) 1 calc R . P B 1
C34 C -0.1275(6) 0.8038(4) 0.3287(7) 0.075(2) Uani 1 1 d . U . . .
C35 C -0.062171 0.769469 0.123811 0.103(3) Uani 1 1 d . U . . .
C36 C -0.011730 0.717070 0.177990 0.143(5) Uani 1 1 d . U . . .
H36A H 0.027640 0.724290 0.250970 0.214 Uiso 1 1 d R . . . .
H36B H 0.014740 0.705720 0.140180 0.214 Uiso 1 1 d R . . . .
H36C H -0.047230 0.689680 0.175410 0.214 Uiso 1 1 d R . . . .
C37 C -0.110980 0.759549 0.004519 0.136(5) Uani 1 1 d . U . . .
H37A H -0.145170 0.729420 -0.009030 0.203 Uiso 1 1 d R . . . .
H37B H -0.075390 0.752860 -0.022580 0.203 Uiso 1 1 d R . . . .
H37C H -0.143260 0.790090 -0.030290 0.203 Uiso 1 1 d R . . . .
C38 C -0.003820 0.817841 0.144970 0.134(5) Uani 1 1 d . U . . .
H38A H -0.034910 0.849200 0.113270 0.202 Uiso 1 1 d R . . . .
H38B H 0.029120 0.810610 0.114020 0.202 Uiso 1 1 d R . . . .
H38C H 0.029730 0.823050 0.220450 0.202 Uiso 1 1 d R . . . .
C39 C -0.336009 0.818181 0.080460 0.126(4) Uani 1 1 d . U . . .
O6 O 0.0011(5) 0.7807(4) 0.3530(7) 0.102(3) Uani 0.859(17) 1 d D U P B 1
H6 H 0.014047 0.790646 0.413381 0.153 Uiso 0.859(17) 1 calc GR . P B 1
C40A C -0.365610 0.799060 -0.047911 0.168(10) Uani 0.549(15) 1 d . U P C 1
H40A H -0.341930 0.822160 -0.077160 0.252 Uiso 0.549(15) 1 d R . P C 1
H40B H -0.423050 0.800960 -0.090640 0.252 Uiso 0.549(15) 1 d R . P C 1
H40C H -0.348380 0.763380 -0.047650 0.252 Uiso 0.549(15) 1 d R . P C 1
C41A C -0.378389 0.776079 0.119030 0.168(10) Uani 0.549(15) 1 d . U P C 1
H41A H -0.373480 0.741290 0.096280 0.253 Uiso 0.549(15) 1 d R . P C 1
H41B H -0.434180 0.784860 0.088480 0.253 Uiso 0.549(15) 1 d R . P C 1
H41C H -0.352910 0.776860 0.195450 0.253 Uiso 0.549(15) 1 d R . P C 1
C42A C -0.356540 0.874200 0.079820 0.163(10) Uani 0.549(15) 1 d . U P C 1
H42A H -0.319810 0.889880 0.147430 0.245 Uiso 0.549(15) 1 d R . P C 1
H42B H -0.410280 0.876990 0.067470 0.245 Uiso 0.549(15) 1 d R . P C 1
H42C H -0.352950 0.892350 0.024140 0.245 Uiso 0.549(15) 1 d R . P C 1
O6B O -0.275(2) 0.819(3) 0.277(4) 0.112(12) Uani 0.141(17) 1 d D U P B 2
H6B H -0.309887 0.835189 0.224877 0.168 Uiso 0.141(17) 1 calc GR . P B 2
C40B C -0.356119 0.861430 -0.023272 0.181(12) Uani 0.451(15) 1 d . U P C 2
H40D H -0.330690 0.894840 0.005540 0.271 Uiso 0.451(15) 1 d R . P C 2
H40E H -0.413070 0.866470 -0.066460 0.271 Uiso 0.451(15) 1 d R . P C 2
H40F H -0.335710 0.846880 -0.066220 0.271 Uiso 0.451(15) 1 d R . P C 2
C41B C -0.384500 0.770760 0.018950 0.149(9) Uani 0.451(15) 1 d . U P C 2
H41D H -0.350470 0.746230 0.009530 0.223 Uiso 0.451(15) 1 d R . P C 2
H41E H -0.427160 0.781910 -0.049590 0.223 Uiso 0.451(15) 1 d R . P C 2
H41F H -0.406780 0.753910 0.057690 0.223 Uiso 0.451(15) 1 d R . P C 2
C42B C -0.379959 0.850570 0.125541 0.156(10) Uani 0.451(15) 1 d . U P C 2
H42D H -0.377170 0.832260 0.185380 0.234 Uiso 0.451(15) 1 d R . P C 2
H42E H -0.435150 0.855020 0.071290 0.234 Uiso 0.451(15) 1 d R . P C 2
H42F H -0.354980 0.884640 0.148090 0.234 Uiso 0.451(15) 1 d R . P C 2
O7 O 0.0904(4) 1.0679(3) 0.5620(4) 0.0803(17) Uani 1 1 d . U . . .
H7 H 0.122045 1.057988 0.543218 0.120 Uiso 1 1 calc GR . . . .
C43 C 0.0805(5) 1.0883(3) 0.7118(6) 0.0670(18) Uani 1 1 d . U . . .
H43 H 0.025501 1.092337 0.666363 0.080 Uiso 0.146(14) 1 calc R . P D 2
C44 C 0.1140(5) 1.0954(4) 0.8211(6) 0.0685(18) Uani 1 1 d . U . . .
C45 C 0.1997(6) 1.0862(4) 0.8840(7) 0.080(2) Uani 1 1 d . U . . .
H45 H 0.223732 1.088622 0.957801 0.096 Uiso 1 1 calc R . . . .
C46 C 0.2470(5) 1.0743(4) 0.8433(7) 0.0742(19) Uani 1 1 d . U . . .
C47 C 0.2118(5) 1.0676(3) 0.7344(6) 0.0650(17) Uani 1 1 d . U . . .
H47 H 0.242979 1.058274 0.704485 0.078 Uiso 0.854(14) 1 calc R . P D 1
C48 C 0.1306(5) 1.0748(3) 0.6705(6) 0.0636(17) Uani 1 1 d . U . . .
C49 C 0.059640 1.111870 0.870890 0.084(2) Uani 1 1 d . U . . .
C50 C 0.001170 1.066990 0.852600 0.104(3) Uani 1 1 d . U . . .
H50A H -0.024720 1.056130 0.779240 0.156 Uiso 1 1 d R . . . .
H50B H -0.038530 1.078980 0.869400 0.156 Uiso 1 1 d R . . . .
H50C H 0.029950 1.037600 0.897640 0.156 Uiso 1 1 d R . . . .
C51 C 0.017130 1.162842 0.820770 0.105(3) Uani 1 1 d . U . . .
H51A H 0.054800 1.187740 0.820790 0.157 Uiso 1 1 d R . . . .
H51B H -0.005960 1.177050 0.860830 0.157 Uiso 1 1 d R . . . .
H51C H -0.024600 1.156290 0.748690 0.157 Uiso 1 1 d R . . . .
C52 C 0.111731 1.122051 0.994539 0.119(4) Uani 1 1 d . U . . .
H52A H 0.126820 1.088790 1.031500 0.178 Uiso 1 1 d R . . . .
H52B H 0.080990 1.142100 1.017870 0.178 Uiso 1 1 d R . . . .
H52C H 0.159150 1.141470 1.009650 0.178 Uiso 1 1 d R . . . .
C53 C 0.339549 1.069881 0.923070 0.108(3) Uani 1 1 d . U . . .
O8 O 0.0041(4) 1.0975(4) 0.6461(5) 0.082(2) Uani 0.854(14) 1 d . U P D 1
H8 H -0.022270 1.071618 0.644301 0.123 Uiso 0.854(14) 1 calc GR . P D 1
C54A C 0.381710 1.113850 0.890290 0.165(9) Uani 0.66(2) 1 d . U P E 1
H54A H 0.364080 1.110640 0.815690 0.248 Uiso 0.66(2) 1 d R . P E 1
H54B H 0.438900 1.109340 0.931200 0.248 Uiso 0.66(2) 1 d R . P E 1
H54C H 0.367730 1.148240 0.904110 0.248 Uiso 0.66(2) 1 d R . P E 1
C55A C 0.367130 1.013351 0.902659 0.181(10) Uani 0.66(2) 1 d . U P E 1
H55A H 0.323910 0.988500 0.880470 0.272 Uiso 0.66(2) 1 d R . P E 1
H55B H 0.412900 1.001140 0.967360 0.272 Uiso 0.66(2) 1 d R . P E 1
H55C H 0.381110 1.016550 0.847910 0.272 Uiso 0.66(2) 1 d R . P E 1
C56A C 0.370260 1.076139 1.035969 0.149(8) Uani 0.66(2) 1 d . U P E 1
H56A H 0.348360 1.107710 1.048280 0.223 Uiso 0.66(2) 1 d R . P E 1
H56B H 0.427740 1.078780 1.072280 0.223 Uiso 0.66(2) 1 d R . P E 1
H56C H 0.355130 1.046090 1.062520 0.223 Uiso 0.66(2) 1 d R . P E 1
O8B O 0.2558(19) 1.0484(13) 0.707(3) 0.072(9) Uani 0.146(14) 1 d . U P D 2
H8BA H 0.270841 1.071517 0.680800 0.108 Uiso 0.146(14) 1 calc GR . P D 2
C54B C 0.362720 1.093761 1.033760 0.153(12) Uani 0.34(2) 1 d . U P E 2
H54D H 0.356960 1.132900 1.027670 0.229 Uiso 0.34(2) 1 d R . P E 2
H54E H 0.418840 1.084500 1.086240 0.229 Uiso 0.34(2) 1 d R . P E 2
H54F H 0.327180 1.079160 1.058140 0.229 Uiso 0.34(2) 1 d R . P E 2
C55B C 0.381391 1.094761 0.867950 0.142(9) Uani 0.34(2) 1 d . U P E 2
H55D H 0.392980 1.067860 0.830820 0.212 Uiso 0.34(2) 1 d R . P E 2
H55E H 0.430560 1.111080 0.920350 0.212 Uiso 0.34(2) 1 d R . P E 2
H55F H 0.346970 1.121000 0.817990 0.212 Uiso 0.34(2) 1 d R . P E 2
C56B C 0.353971 1.012199 0.935889 0.135(10) Uani 0.34(2) 1 d . U P E 2
H56D H 0.348080 0.999860 0.994280 0.202 Uiso 0.34(2) 1 d R . P E 2
H56E H 0.407380 1.004770 0.950180 0.202 Uiso 0.34(2) 1 d R . P E 2
H56F H 0.315820 0.994500 0.871530 0.202 Uiso 0.34(2) 1 d R . P E 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0509(4) 0.0571(5) 0.0756(5) 0.0008(7) 0.0437(3) 0.0018(6)
N1 0.0452(16) 0.052(2) 0.0632(19) -0.007(3) 0.0314(15) 0.000(3)
N2 0.0505(16) 0.053(2) 0.0594(18) -0.001(3) 0.0350(15) -0.001(3)
C57 0.072(3) 0.072(3) 0.069(3) -0.008(5) 0.046(2) -0.007(5)
C58 0.066(3) 0.088(4) 0.058(2) 0.002(5) 0.026(2) 0.002(5)
C59 0.051(2) 0.070(3) 0.067(3) -0.002(4) 0.027(2) -0.009(4)
C60 0.0439(17) 0.042(2) 0.063(2) 0.000(4) 0.0331(16) -0.001(3)
O1 0.056(3) 0.062(4) 0.093(4) -0.003(3) 0.045(3) 0.008(3)
O2 0.069(3) 0.044(5) 0.082(4) 0.003(4) 0.051(3) 0.004(4)
O3 0.054(4) 0.073(4) 0.071(5) -0.007(5) 0.038(3) -0.007(6)
O4 0.064(3) 0.056(4) 0.056(3) -0.005(3) 0.041(3) -0.003(3)
C1 0.050(3) 0.058(4) 0.082(4) 0.007(3) 0.041(3) 0.008(3)
C2 0.050(3) 0.074(5) 0.083(4) 0.006(4) 0.043(3) 0.010(3)
C3 0.065(4) 0.065(5) 0.096(5) 0.013(4) 0.050(4) 0.017(4)
C4 0.072(4) 0.055(4) 0.110(5) 0.010(4) 0.062(4) 0.012(3)
C5 0.062(4) 0.043(4) 0.104(5) 0.007(4) 0.051(4) 0.007(3)
C6 0.065(4) 0.052(4) 0.092(4) 0.014(4) 0.047(3) 0.005(3)
C7 0.066(4) 0.108(6) 0.101(5) -0.023(5) 0.038(4) 0.000(5)
C8 0.070(6) 0.145(12) 0.111(8) -0.024(8) 0.041(6) 0.011(7)
C9 0.076(6) 0.102(7) 0.147(9) -0.016(7) 0.041(6) -0.021(6)
C10 0.079(6) 0.162(13) 0.100(6) -0.038(8) 0.042(5) 0.004(7)
C11A 0.097(5) 0.068(5) 0.146(7) -0.013(5) 0.084(5) 0.013(4)
C12A 0.141(10) 0.082(9) 0.183(12) 0.003(9) 0.088(10) 0.021(8)
C13A 0.115(8) 0.100(8) 0.126(8) -0.023(7) 0.075(7) 0.013(7)
C14A 0.118(9) 0.076(8) 0.209(12) -0.033(9) 0.068(9) 0.000(7)
C15 0.046(3) 0.050(4) 0.063(3) -0.006(3) 0.033(3) -0.006(3)
C16 0.052(3) 0.052(4) 0.064(3) 0.003(3) 0.037(3) 0.000(3)
C17 0.070(4) 0.064(5) 0.069(4) 0.005(4) 0.043(4) -0.010(4)
C18 0.079(4) 0.068(4) 0.069(4) -0.006(3) 0.043(3) -0.014(4)
C19 0.076(4) 0.063(4) 0.070(4) -0.005(4) 0.040(3) -0.009(4)
C20 0.052(3) 0.059(4) 0.060(3) -0.001(3) 0.038(3) 0.006(3)
C21 0.078(4) 0.067(5) 0.079(4) -0.006(4) 0.047(3) 0.004(4)
C22 0.108(7) 0.075(7) 0.096(6) 0.003(6) 0.071(6) 0.003(6)
C23 0.120(8) 0.095(8) 0.102(6) 0.007(6) 0.081(6) 0.016(7)
C24 0.089(6) 0.094(8) 0.103(7) -0.027(7) 0.039(6) -0.006(7)
C25 0.123(6) 0.098(6) 0.101(6) -0.011(5) 0.059(5) -0.039(5)
C26A 0.124(10) 0.145(12) 0.174(12) 0.011(10) 0.069(9) -0.027(9)
C27A 0.170(10) 0.117(9) 0.145(9) -0.031(8) 0.075(8) -0.064(9)
C28A 0.192(12) 0.123(11) 0.137(10) 0.014(9) 0.077(9) -0.047(10)
O1A 0.067(6) 0.079(7) 0.075(6) 0.001(7) 0.040(5) -0.001(7)
O2A 0.062(4) 0.063(4) 0.066(5) 0.000(3) 0.035(3) 0.001(3)
O3A 0.051(8) 0.057(6) 0.069(7) -0.005(7) 0.038(6) -0.012(7)
O4A 0.065(6) 0.046(8) 0.085(7) 0.005(8) 0.044(6) 0.010(8)
C1A 0.061(4) 0.065(5) 0.059(4) -0.003(3) 0.033(3) -0.002(3)
C2A 0.062(7) 0.083(8) 0.085(7) -0.012(7) 0.036(6) -0.014(7)
C3A 0.068(8) 0.082(10) 0.084(9) -0.009(8) 0.040(7) -0.020(8)
C4A 0.083(6) 0.077(6) 0.084(6) -0.006(6) 0.043(6) -0.016(6)
C5A 0.071(6) 0.065(6) 0.073(6) -0.005(6) 0.037(5) -0.006(5)
C6A 0.057(5) 0.062(5) 0.066(5) -0.003(5) 0.041(5) 0.003(5)
C7A 0.065(7) 0.107(8) 0.108(8) -0.015(8) 0.038(7) 0.000(8)
C8A 0.056(12) 0.120(17) 0.136(17) 0.002(15) 0.028(12) 0.001(13)
C9A 0.050(9) 0.101(11) 0.138(12) -0.017(12) 0.037(9) 0.003(10)
C10A 0.108(14) 0.156(17) 0.125(15) -0.005(17) 0.050(14) 0.027(17)
C11B 0.116(7) 0.107(7) 0.117(7) -0.003(7) 0.065(6) -0.020(6)
C12B 0.104(14) 0.116(17) 0.147(16) -0.034(15) 0.071(13) -0.026(14)
C13B 0.131(13) 0.113(12) 0.129(12) -0.021(12) 0.078(11) -0.028(12)
C14B 0.137(12) 0.099(12) 0.123(11) 0.009(11) 0.079(10) -0.050(11)
C15A 0.057(6) 0.058(6) 0.076(6) -0.003(6) 0.036(6) -0.008(6)
C16A 0.075(7) 0.065(8) 0.076(7) 0.002(7) 0.039(6) 0.005(7)
C17A 0.074(8) 0.065(9) 0.085(9) 0.007(8) 0.051(7) 0.002(8)
C18A 0.073(6) 0.059(6) 0.109(6) 0.005(6) 0.059(5) 0.008(6)
C19A 0.065(5) 0.052(6) 0.100(6) 0.009(6) 0.053(5) 0.002(5)
C20A 0.057(5) 0.048(5) 0.091(6) 0.002(6) 0.046(5) -0.001(5)
C21A 0.081(7) 0.073(8) 0.059(6) 0.017(7) 0.047(6) 0.005(8)
C22A 0.091(10) 0.079(11) 0.073(9) 0.022(10) 0.041(9) -0.007(10)
C23A 0.108(13) 0.094(14) 0.074(11) 0.007(12) 0.057(10) 0.023(13)
C24A 0.081(10) 0.081(11) 0.034(6) 0.017(10) 0.031(7) -0.003(11)
C25A 0.101(8) 0.073(7) 0.144(8) -0.008(7) 0.071(7) 0.015(7)
C26B 0.131(13) 0.066(12) 0.139(14) -0.027(12) 0.089(11) -0.006(12)
C27B 0.128(15) 0.084(16) 0.193(17) -0.009(16) 0.077(15) 0.011(15)
C28B 0.106(15) 0.095(16) 0.140(16) -0.010(14) 0.056(14) 0.001(14)
O5 0.141(6) 0.115(6) 0.081(4) 0.015(4) 0.066(4) 0.046(5)
C29 0.083(4) 0.071(5) 0.068(4) -0.009(4) 0.041(3) -0.002(4)
C30 0.096(5) 0.069(5) 0.077(4) -0.017(4) 0.038(4) -0.011(4)
C31 0.097(5) 0.083(5) 0.093(5) -0.025(4) 0.038(4) -0.017(5)
C32 0.087(5) 0.075(5) 0.111(5) -0.019(4) 0.035(4) -0.020(4)
C33 0.090(5) 0.074(5) 0.117(5) -0.008(4) 0.057(4) -0.006(4)
C34 0.091(5) 0.062(4) 0.082(4) -0.004(4) 0.052(4) -0.004(4)
C35 0.124(6) 0.096(6) 0.100(5) -0.023(5) 0.065(5) -0.009(5)
C36 0.165(12) 0.118(10) 0.163(11) -0.028(9) 0.095(9) 0.029(9)
C37 0.162(11) 0.145(11) 0.107(7) -0.053(8) 0.072(8) -0.027(9)
C38 0.139(10) 0.146(11) 0.152(10) -0.060(8) 0.097(8) -0.047(8)
C39 0.085(5) 0.098(6) 0.143(7) -0.040(6) 0.017(5) -0.012(5)
O6 0.104(6) 0.119(7) 0.095(5) -0.032(5) 0.059(5) 0.001(5)
C40A 0.142(16) 0.150(18) 0.166(16) -0.016(15) 0.043(14) -0.018(14)
C41A 0.089(11) 0.145(15) 0.206(16) 0.007(15) 0.025(13) -0.019(12)
C42A 0.113(12) 0.131(14) 0.194(15) -0.028(13) 0.039(13) -0.015(12)
O6B 0.112(12) 0.112(12) 0.112(12) -0.001(3) 0.056(6) 0.000(3)
C40B 0.147(16) 0.159(19) 0.185(18) 0.015(17) 0.045(16) -0.010(15)
C41B 0.118(12) 0.118(13) 0.156(14) -0.034(13) 0.027(13) -0.022(11)
C42B 0.115(14) 0.145(17) 0.185(17) -0.040(15) 0.058(13) -0.001(14)
O7 0.091(4) 0.089(4) 0.068(3) -0.010(3) 0.045(3) 0.020(3)
C43 0.073(4) 0.061(4) 0.065(4) -0.012(3) 0.034(3) -0.002(3)
C44 0.072(4) 0.074(4) 0.068(3) -0.008(3) 0.042(3) -0.010(3)
C45 0.082(4) 0.084(5) 0.062(4) -0.008(4) 0.027(3) -0.020(4)
C46 0.062(3) 0.072(4) 0.086(4) 0.002(3) 0.035(3) -0.010(3)
C47 0.068(4) 0.057(4) 0.078(4) -0.003(3) 0.043(3) -0.010(3)
C48 0.077(4) 0.054(4) 0.062(3) -0.001(3) 0.036(3) 0.005(3)
C49 0.090(5) 0.109(6) 0.066(4) -0.024(4) 0.048(4) -0.012(4)
C50 0.114(7) 0.123(8) 0.100(6) -0.013(6) 0.072(6) -0.027(6)
C51 0.119(7) 0.126(9) 0.094(6) -0.030(6) 0.072(6) -0.005(7)
C52 0.126(8) 0.167(12) 0.070(5) -0.016(6) 0.055(6) -0.004(8)
C53 0.071(4) 0.109(6) 0.127(6) 0.018(5) 0.036(4) -0.008(4)
O8 0.064(4) 0.113(6) 0.062(4) -0.016(4) 0.026(3) 0.007(4)
C54A 0.081(9) 0.146(14) 0.200(14) 0.027(12) 0.019(10) -0.037(9)
C55A 0.096(10) 0.128(12) 0.211(15) -0.028(12) -0.004(11) 0.040(10)
C56A 0.095(10) 0.152(15) 0.111(10) -0.025(9) -0.014(9) -0.007(9)
O8B 0.057(13) 0.058(15) 0.105(17) -0.026(13) 0.043(12) -0.018(11)
C54B 0.079(13) 0.155(18) 0.135(15) -0.009(14) -0.013(14) -0.001(13)
C55B 0.052(10) 0.156(17) 0.194(16) 0.055(15) 0.045(11) -0.030(11)
C56B 0.064(11) 0.119(15) 0.174(17) 0.015(14) 0.025(12) 0.028(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.173(4) 2_556 ?
Co1 N2 2.166(3) . ?
Co1 O1 2.068(8) . ?
Co1 O2 2.104(10) . ?
Co1 O3 2.055(16) . ?
Co1 O4 2.049(8) . ?
Co1 O1A 2.12(2) . ?
Co1 O2A 2.13(2) . ?
Co1 O3A 2.00(4) . ?
Co1 O4A 1.77(3) . ?
N1 C59 1.325(6) . ?
N1 C60 1.333(5) . ?
N2 C57 1.326(6) . ?
N2 C60 1.329(5) . ?
C57 C58 1.374(8) . ?
C58 C59 1.385(8) . ?
C60 C60 1.469(8) 2_556 ?
O1 C1 1.273(9) . ?
O2 C6 1.290(18) . ?
O3 C15 1.36(2) . ?
O4 C20 1.337(12) . ?
C1 C2 1.45741(4) . ?
C1 C6 1.46850(3) . ?
C2 C3 1.38047(3) . ?
C2 C7 1.54659(2) . ?
C3 C4 1.42062(3) . ?
C4 C5 1.34646(2) . ?
C4 C11A 1.57100(5) . ?
C5 C6 1.41976(3) . ?
C7 C8 1.54129(3) . ?
C7 C9 1.55248(3) . ?
C7 C10 1.54027(2) . ?
C11A C12A 1.53113(4) . ?
C11A C13A 1.58882(3) . ?
C11A C14A 1.55462(4) . ?
C15 C16 1.440(12) . ?
C15 C20 1.456(13) . ?
C16 C17 1.360(14) . ?
C16 C21 1.614(9) . ?
C17 C18 1.437(16) . ?
C18 C19 1.329(18) . ?
C18 C25 1.639(12) . ?
C19 C20 1.382(17) . ?
C21 C22 1.54711(3) . ?
C21 C23 1.54181(3) . ?
C21 C24 1.53670(5) . ?
C25 C26A 1.54446(3) . ?
C25 C27A 1.55853(3) . ?
C25 C28A 1.56054(4) . ?
O1A C1A 1.28(3) . ?
O2A C6A 1.24(3) . ?
O3A C15A 1.43(7) . ?
O4A C20A 1.49(6) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.678(13) . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C11B 1.693(14) . ?
C5A C6A 1.3900 . ?
C7A C8A 1.54720(3) . ?
C7A C9A 1.567573(8) . ?
C7A C10A 1.53804(4) . ?
C11B C12B 1.52807(4) . ?
C11B C13B 1.63339(4) . ?
C11B C14B 1.58841(4) . ?
C15A C16A 1.48(5) . ?
C15A C20A 1.49(4) . ?
C16A C17A 1.36(5) . ?
C16A C21A 1.49(3) . ?
C17A C18A 1.40(5) . ?
C18A C19A 1.55(5) . ?
C18A C25A 1.53(3) . ?
C19A C20A 1.31(5) . ?
C21A C22A 1.56029(3) . ?
C21A C23A 1.53858(3) . ?
C21A C24A 1.53134(5) . ?
C25A C26B 1.52497(4) . ?
C25A C27B 1.57358(3) . ?
C25A C28B 1.53202(3) . ?
O5 C34 1.356(11) . ?
C29 C30 1.386(12) . ?
C29 C34 1.368(13) . ?
C29 O6 1.415(12) . ?
C30 C31 1.324(15) . ?
C30 C35 1.578(11) . ?
C31 C32 1.414(17) . ?
C32 C33 1.422(15) . ?
C32 C39 1.548(11) . ?
C33 C34 1.348(14) . ?
C33 O6B 1.41(3) . ?
C35 C36 1.596164(15) . ?
C35 C37 1.51752(4) . ?
C35 C38 1.58253(3) . ?
C39 C40A 1.71836(4) . ?
C39 C41A 1.60208(4) . ?
C39 C42A 1.468517(5) . ?
C39 C40B 1.73735(3) . ?
C39 C41B 1.50565(5) . ?
C39 C42B 1.538195(18) . ?
O7 C48 1.372(9) . ?
C43 C44 1.389(11) . ?
C43 C48 1.408(12) . ?
C43 O8 1.310(10) . ?
C44 C45 1.449(12) . ?
C44 C49 1.595(8) . ?
C45 C46 1.342(14) . ?
C46 C47 1.379(11) . ?
C46 C53 1.568(8) . ?
C47 C48 1.372(11) . ?
C47 O8B 1.21(3) . ?
C49 C50 1.52451(3) . ?
C49 C51 1.503306(12) . ?
C49 C52 1.57419(4) . ?
C53 C54A 1.58273(3) . ?
C53 C55A 1.602305(7) . ?
C53 C56A 1.44187(4) . ?
C53 C54B 1.55446(3) . ?
C53 C55B 1.52522(2) . ?
C53 C56B 1.47802(3) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 76.32(13) . 2_556 ?
O1 Co1 N1 99.3(3) . 2_556 ?
O1 Co1 N2 169.4(3) . . ?
O1 Co1 O2 75.4(5) . . ?
O2 Co1 N1 97.4(6) . 2_556 ?
O2 Co1 N2 95.5(5) . . ?
O3 Co1 N1 167.0(3) . 2_556 ?
O3 Co1 N2 91.1(3) . . ?
O3 Co1 O1 93.6(4) . . ?
O3 Co1 O2 87.0(8) . . ?
O4 Co1 N1 96.0(3) . 2_556 ?
O4 Co1 N2 102.7(3) . . ?
O4 Co1 O1 87.2(3) . . ?
O4 Co1 O2 159.5(5) . . ?
O4 Co1 O3 83.3(7) . . ?
O1A Co1 N2 165.8(8) . . ?
O1A Co1 O2A 80.6(10) . . ?
O2A Co1 N2 91.0(6) . . ?
O3A Co1 N2 100.3(8) . . ?
O3A Co1 O1A 87.9(11) . . ?
O3A Co1 O2A 71.3(18) . . ?
O4A Co1 N2 97.4(17) . . ?
O4A Co1 O1A 94.3(19) . . ?
O4A Co1 O2A 159(2) . . ?
O4A Co1 O3A 89(3) . . ?
C59 N1 Co1 128.3(3) . 2_556 ?
C59 N1 C60 117.1(4) . . ?
C60 N1 Co1 114.6(3) . 2_556 ?
C57 N2 Co1 128.2(3) . . ?
C57 N2 C60 116.8(4) . . ?
C60 N2 Co1 114.9(3) . . ?
N2 C57 C58 121.3(4) . . ?
C57 C58 C59 118.1(5) . . ?
N1 C59 C58 120.7(4) . . ?
N1 C60 C60 117.0(4) . 2_556 ?
N2 C60 N1 125.9(4) . . ?
N2 C60 C60 117.1(4) . 2_556 ?
C1 O1 Co1 116.6(6) . . ?
C6 O2 Co1 109.9(8) . . ?
C15 O3 Co1 106.7(10) . . ?
C20 O4 Co1 109.3(6) . . ?
O1 C1 C2 129.4(4) . . ?
O1 C1 C6 112.2(4) . . ?
C2 C1 C6 116.650(1) . . ?
C1 C2 C7 117.835(1) . . ?
C3 C2 C1 116.070(1) . . ?
C3 C2 C7 126.095(1) . . ?
C2 C3 C4 126.957(1) . . ?
C3 C4 C11A 120.645(1) . . ?
C5 C4 C3 117.881(2) . . ?
C5 C4 C11A 121.328(2) . . ?
C4 C5 C6 120.149(2) . . ?
O2 C6 C1 117.3(5) . . ?
O2 C6 C5 120.4(5) . . ?
C5 C6 C1 122.225(2) . . ?
C2 C7 C9 108.213(2) . . ?
C8 C7 C2 111.611(1) . . ?
C8 C7 C9 109.606(1) . . ?
C10 C7 C2 109.893(2) . . ?
C10 C7 C8 106.613(3) . . ?
C10 C7 C9 110.923(2) . . ?
C4 C11A C13A 108.461(3) . . ?
C12A C11A C4 105.564(1) . . ?
C12A C11A C13A 110.808(2) . . ?
C12A C11A C14A 107.951(3) . . ?
C14A C11A C4 116.221(1) . . ?
C14A C11A C13A 107.823(2) . . ?
O3 C15 C16 122.1(10) . . ?
O3 C15 C20 119.2(10) . . ?
C16 C15 C20 118.6(8) . . ?
C15 C16 C21 121.3(7) . . ?
C17 C16 C15 118.1(9) . . ?
C17 C16 C21 120.6(7) . . ?
C16 C17 C18 122.6(10) . . ?
C17 C18 C25 116.7(8) . . ?
C19 C18 C17 118.8(11) . . ?
C19 C18 C25 124.5(10) . . ?
C18 C19 C20 123.2(12) . . ?
O4 C20 C15 116.9(9) . . ?
O4 C20 C19 124.3(10) . . ?
C19 C20 C15 118.7(9) . . ?
C22 C21 C16 108.2(3) . . ?
C23 C21 C16 113.7(3) . . ?
C23 C21 C22 109.030(1) . . ?
C24 C21 C16 109.1(3) . . ?
C24 C21 C22 109.958(1) . . ?
C24 C21 C23 106.874(2) . . ?
C26A C25 C18 109.0(4) . . ?
C26A C25 C27A 109.244(2) . . ?
C26A C25 C28A 109.636(2) . . ?
C27A C25 C18 110.7(4) . . ?
C27A C25 C28A 109.469(2) . . ?
C28A C25 C18 108.8(4) . . ?
C1A O1A Co1 101.2(16) . . ?
C6A O2A Co1 105.9(16) . . ?
C15A O3A Co1 107(3) . . ?
C20A O4A Co1 115(3) . . ?
O1A C1A C2A 116.4(16) . . ?
O1A C1A C6A 122.7(17) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A C7A 128.2(11) . . ?
C3A C2A C7A 111.6(11) . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C11B 116.4(12) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C11B 122.8(12) . . ?
C4A C5A C6A 120.0 . . ?
O2A C6A C1A 120.8(17) . . ?
O2A C6A C5A 118.2(17) . . ?
C5A C6A C1A 120.0 . . ?
C8A C7A C2A 117.7(6) . . ?
C8A C7A C9A 107.063(1) . . ?
C9A C7A C2A 107.5(7) . . ?
C10A C7A C2A 113.6(7) . . ?
C10A C7A C8A 105.034(2) . . ?
C10A C7A C9A 105.042(2) . . ?
C12B C11B C4A 112.3(7) . . ?
C12B C11B C13B 105.490(1) . . ?
C12B C11B C14B 107.765(2) . . ?
C13B C11B C4A 121.2(8) . . ?
C14B C11B C4A 110.5(7) . . ?
C14B C11B C13B 98.063(2) . . ?
O3A C15A C16A 118(3) . . ?
O3A C15A C20A 117(3) . . ?
C16A C15A C20A 123(3) . . ?
C15A C16A C21A 122(3) . . ?
C17A C16A C15A 107(3) . . ?
C17A C16A C21A 130(3) . . ?
C16A C17A C18A 137(3) . . ?
C17A C18A C19A 110(3) . . ?
C17A C18A C25A 131(3) . . ?
C25A C18A C19A 119(3) . . ?
C20A C19A C18A 120(3) . . ?
C15A C20A O4A 108(3) . . ?
C19A C20A O4A 130(3) . . ?
C19A C20A C15A 121(3) . . ?
C16A C21A C22A 107.0(13) . . ?
C16A C21A C23A 110.0(13) . . ?
C16A C21A C24A 110.1(13) . . ?
C23A C21A C22A 107.803(2) . . ?
C24A C21A C22A 113.232(1) . . ?
C24A C21A C23A 108.637(2) . . ?
C18A C25A C27B 108.8(12) . . ?
C26B C25A C18A 108.0(14) . . ?
C26B C25A C27B 105.170(2) . . ?
C26B C25A C28B 113.070(2) . . ?
C28B C25A C18A 112.2(13) . . ?
C28B C25A C27B 109.420(1) . . ?
C30 C29 O6 119.8(8) . . ?
C34 C29 C30 121.7(9) . . ?
C34 C29 O6 118.5(7) . . ?
C29 C30 C35 121.6(8) . . ?
C31 C30 C29 117.0(10) . . ?
C31 C30 C35 121.4(8) . . ?
C30 C31 C32 125.3(10) . . ?
C31 C32 C33 114.4(10) . . ?
C31 C32 C39 123.8(9) . . ?
C33 C32 C39 121.7(10) . . ?
C34 C33 C32 121.1(11) . . ?
C34 C33 O6B 138(2) . . ?
O6B C33 C32 99(2) . . ?
O5 C34 C29 118.2(9) . . ?
C33 C34 O5 121.5(9) . . ?
C33 C34 C29 120.3(9) . . ?
C30 C35 C36 109.1(4) . . ?
C30 C35 C38 107.9(4) . . ?
C37 C35 C30 113.3(3) . . ?
C37 C35 C36 107.421(1) . . ?
C37 C35 C38 108.792(1) . . ?
C38 C35 C36 110.358(2) . . ?
C32 C39 C40A 109.9(5) . . ?
C32 C39 C41A 105.1(5) . . ?
C32 C39 C40B 111.8(5) . . ?
C41A C39 C40A 103.890(2) . . ?
C42A C39 C32 111.4(4) . . ?
C42A C39 C40A 108.789(1) . . ?
C42A C39 C41A 117.379(2) . . ?
C41B C39 C32 115.7(4) . . ?
C41B C39 C40B 100.708(2) . . ?
C41B C39 C42B 111.404(1) . . ?
C42B C39 C32 118.2(5) . . ?
C42B C39 C40B 95.793(2) . . ?
C44 C43 C48 119.3(8) . . ?
O8 C43 C44 121.0(8) . . ?
O8 C43 C48 119.5(7) . . ?
C43 C44 C45 115.3(7) . . ?
C43 C44 C49 120.9(7) . . ?
C45 C44 C49 123.8(6) . . ?
C46 C45 C44 124.6(8) . . ?
C45 C46 C47 118.5(8) . . ?
C45 C46 C53 117.5(7) . . ?
C47 C46 C53 124.0(7) . . ?
C48 C47 C46 119.7(8) . . ?
O8B C47 C46 114(2) . . ?
O8B C47 C48 125.5(19) . . ?
O7 C48 C43 113.9(7) . . ?
O7 C48 C47 123.6(8) . . ?
C47 C48 C43 122.5(7) . . ?
C50 C49 C44 108.7(3) . . ?
C50 C49 C52 108.229(1) . . ?
C51 C49 C44 109.1(3) . . ?
C51 C49 C50 112.201(2) . . ?
C51 C49 C52 106.934(2) . . ?
C52 C49 C44 111.7(3) . . ?
C46 C53 C54A 107.0(3) . . ?
C46 C53 C55A 106.7(4) . . ?
C54A C53 C55A 107.657(1) . . ?
C56A C53 C46 119.8(4) . . ?
C56A C53 C54A 106.436(1) . . ?
C56A C53 C55A 108.765(1) . . ?
C54B C53 C46 111.4(4) . . ?
C55B C53 C46 106.7(3) . . ?
C55B C53 C54B 115.223(2) . . ?
C56B C53 C46 103.6(4) . . ?
C56B C53 C54B 108.3 . . ?
C56B C53 C55B 110.920(1) . . ?
_shelx_res_file
;
TITL 123_c.res in C2
123.res
created by SHELXL-2018/3 at 12:53:39 on 22-Apr-2020
REM Old TITL
REM SHELXT solution in C7
REM R1 0.212, Rweak 0.038, Alpha 0.103, Orientation as input
REM Flack x = 0.499 ( 0.005 ) from Parsons' quotients
REM Formula found by SHELXT: C51 N9 O11 Fe
CELL 1.54178 19.2493 25.2702 14.4843 90 120.098 90
ZERR 2 0.0004 0.0005 0.0003 0 0.002 0
LATT -7
SYMM -X,+Y,-Z
SFAC C H Co N O
UNIT 240 348 4 8 32
SADI O6B C33 O6 C29
SIMU 0.0001 0.0002 1.7 O6 O6B
SIMU 0.01 0.02 1.7 O1 > C56B
ISOR 0.001 0.002 O6B
ISOR 0.003 0.006 O2A C1A
ISOR 0.01 0.02 O1A C8A C11B
L.S. 25
PLAN 2
SIZE 0.15 0.2 0.35
TEMP 20(2)
LIST 4
bond
fmap 2
acta 138
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT -3 138
REM
REM
REM
WGHT 0.154100 1.905100
BASF 0.56377
FVAR 0.23406 0.54904 0.65559 0.85427 0.73372 0.85928
CO1 3 0.138114 0.938820 0.471090 11.00000 0.05087 0.05707 =
0.07562 0.00081 0.04372 0.00178
N1 4 -0.105418 0.940021 0.405447 11.00000 0.04524 0.05248 =
0.06316 -0.00714 0.03137 -0.00014
N2 4 0.008093 0.937955 0.382307 11.00000 0.05048 0.05256 =
0.05944 -0.00121 0.03505 -0.00131
C57 1 -0.040242 0.939082 0.277360 11.00000 0.07192 0.07173 =
0.06924 -0.00781 0.04578 -0.00698
AFIX 43
H57 2 -0.018177 0.939258 0.233083 11.00000 -1.20000
AFIX 0
C58 1 -0.122259 0.939993 0.232743 11.00000 0.06578 0.08763 =
0.05815 0.00249 0.02588 0.00151
AFIX 43
H58 2 -0.155877 0.939991 0.159070 11.00000 -1.20000
AFIX 0
C59 1 -0.153477 0.940915 0.300552 11.00000 0.05132 0.07047 =
0.06680 -0.00168 0.02692 -0.00878
AFIX 43
H59 2 -0.208801 0.942175 0.272125 11.00000 -1.20000
AFIX 0
C60 1 -0.026609 0.938932 0.441809 11.00000 0.04389 0.04221 =
0.06297 -0.00023 0.03307 -0.00144
PART 1
O1 5 0.260216 0.925991 0.565343 51.00000 0.05585 0.06224 =
0.09329 -0.00349 0.04542 0.00833
O2 5 0.151574 0.856372 0.466801 51.00000 0.06856 0.04391 =
0.08179 0.00265 0.05119 0.00388
O3 5 0.142281 0.942286 0.332193 51.00000 0.05400 0.07320 =
0.07067 -0.00654 0.03809 -0.00704
O4 5 0.164027 1.017883 0.478751 51.00000 0.06399 0.05622 =
0.05640 -0.00531 0.04116 -0.00251
C1 1 10.287200 10.882900 10.550100 51.00000 0.04965 0.05803 =
0.08232 0.00698 0.04144 0.00834
C2 1 10.366480 10.871150 10.565590 51.00000 0.04962 0.07357 =
0.08348 0.00617 0.04325 0.00992
C3 1 10.373070 10.824850 10.519970 51.00000 0.06489 0.06488 =
0.09622 0.01309 0.04971 0.01677
AFIX 43
H3 2 0.423841 0.816592 0.531284 51.00000 -1.20000
AFIX 0
C4 1 10.310590 10.788469 10.457589 51.00000 0.07229 0.05505 =
0.11009 0.01039 0.06156 0.01234
C5 1 10.236769 10.798780 10.441760 51.00000 0.06245 0.04319 =
0.10401 0.00718 0.05101 0.00738
AFIX 43
H5 2 0.194902 0.775272 0.402757 51.00000 -1.20000
AFIX 0
C6 1 10.222700 10.845460 10.484479 51.00000 0.06481 0.05216 =
0.09160 0.01351 0.04656 0.00534
C7 1 10.434969 10.910890 10.631061 51.00000 0.06573 0.10840 =
0.10116 -0.02335 0.03796 0.00033
C8 1 10.516980 10.889320 10.653851 51.00000 0.07034 0.14461 =
0.11117 -0.02441 0.04124 0.01125
AFIX 3
H8A 2 0.528420 0.856900 0.693410 51.00000 -1.50000
H8B 2 0.558070 0.914820 0.694730 51.00000 -1.50000
H8C 2 0.515540 0.882810 0.587610 51.00000 -1.50000
AFIX 0
C9 1 10.416039 10.963150 10.566469 51.00000 0.07571 0.10243 =
0.14707 -0.01580 0.04096 -0.02132
AFIX 3
H9A 2 0.384150 0.955510 0.491640 51.00000 -1.50000
H9B 2 0.465330 0.979700 0.580680 51.00000 -1.50000
H9C 2 0.386940 0.986550 0.587150 51.00000 -1.50000
AFIX 0
C10 1 10.441770 10.920580 10.740290 51.00000 0.07940 0.16226 =
0.09979 -0.03793 0.04212 0.00362
AFIX 3
H10A 2 0.409280 0.950440 0.735450 51.00000 -1.50000
H10B 2 0.496760 0.927540 0.792690 51.00000 -1.50000
H10C 2 0.423510 0.889800 0.760800 51.00000 -1.50000
AFIX 0
C11A 1 10.326281 10.740109 10.402320 51.00000 0.09708 0.06793 =
0.14649 -0.01279 0.08400 0.01258
C12A 1 10.382090 10.703090 10.493230 51.00000 0.14094 0.08248 =
0.18267 0.00345 0.08827 0.02108
AFIX 3
H12A 2 0.392250 0.717660 0.560090 51.00000 -1.50000
H12B 2 0.431890 0.699360 0.493670 51.00000 -1.50000
H12C 2 0.357130 0.669040 0.482930 51.00000 -1.50000
AFIX 0
C13A 1 10.368871 10.761161 10.339680 51.00000 0.11518 0.10008 =
0.12581 -0.02300 0.07514 0.01315
AFIX 3
H13A 2 0.328870 0.769840 0.267760 51.00000 -1.50000
H13B 2 0.403690 0.734210 0.338830 51.00000 -1.50000
H13C 2 0.399780 0.792160 0.374600 51.00000 -1.50000
AFIX 0
C14A 1 10.251130 10.707809 10.322600 51.00000 0.11776 0.07597 =
0.20886 -0.03301 0.06836 -0.00006
AFIX 3
H14A 2 0.220160 0.698810 0.355620 51.00000 -1.50000
H14B 2 0.267890 0.676020 0.303040 51.00000 -1.50000
H14C 2 0.218930 0.728660 0.259920 51.00000 -1.50000
AFIX 0
C15 1 0.182385 0.987545 0.336757 51.00000 0.04551 0.05048 =
0.06311 -0.00589 0.03261 -0.00570
C16 1 0.213521 0.996995 0.266271 51.00000 0.05214 0.05209 =
0.06357 0.00345 0.03737 0.00010
C17 1 0.253118 1.043179 0.276898 51.00000 0.07042 0.06377 =
0.06877 0.00466 0.04340 -0.00951
AFIX 43
H17 2 0.274349 1.049318 0.232635 51.00000 -1.20000
AFIX 0
C18 1 0.263454 1.082880 0.353837 51.00000 0.07887 0.06765 =
0.06871 -0.00559 0.04276 -0.01350
C19 1 0.233405 1.074107 0.417434 51.00000 0.07601 0.06299 =
0.06981 -0.00505 0.04021 -0.00869
AFIX 43
H19 2 0.239959 1.100039 0.466735 51.00000 -1.20000
AFIX 0
C20 1 0.192893 1.028303 0.413815 51.00000 0.05233 0.05926 =
0.06010 -0.00144 0.03757 0.00595
C21 1 10.202290 10.954160 10.177180 51.00000 0.07784 0.06702 =
0.07928 -0.00593 0.04677 0.00408
C22 1 10.240549 10.901440 10.234519 51.00000 0.10786 0.07528 =
0.09588 0.00322 0.07058 0.00307
AFIX 3
H22A 2 0.294400 0.907840 0.291250 51.00000 -1.50000
H22B 2 0.241520 0.876980 0.184470 51.00000 -1.50000
H22C 2 0.209470 0.886780 0.263420 51.00000 -1.50000
AFIX 0
C23 1 10.240669 10.971049 10.110480 51.00000 0.12044 0.09511 =
0.10161 0.00702 0.08083 0.01559
AFIX 3
H23A 2 0.224560 1.006560 0.085180 51.00000 -1.50000
H23B 2 0.223260 0.947590 0.050750 51.00000 -1.50000
H23C 2 0.298090 0.969520 0.153980 51.00000 -1.50000
AFIX 0
C24 1 10.112221 10.946219 10.098730 51.00000 0.08875 0.09412 =
0.10324 -0.02652 0.03873 -0.00623
AFIX 3
H24A 2 0.090510 0.922100 0.128980 51.00000 -1.50000
H24B 2 0.104840 0.931980 0.032960 51.00000 -1.50000
H24C 2 0.085040 0.979620 0.085250 51.00000 -1.50000
AFIX 0
C25 1 10.315110 11.135509 10.359290 51.00000 0.12311 0.09784 =
0.10052 -0.01090 0.05886 -0.03863
C26A 1 10.402029 11.118761 10.394230 51.00000 0.12366 0.14548 =
0.17422 0.01078 0.06887 -0.02672
AFIX 3
H26A 2 0.424340 1.099720 0.460390 51.00000 -1.50000
H26B 2 0.433870 1.149690 0.403530 51.00000 -1.50000
H26C 2 0.401900 1.096470 0.340480 51.00000 -1.50000
AFIX 0
C27A 1 10.316449 11.176360 10.440780 51.00000 0.17026 0.11684 =
0.14520 -0.03053 0.07503 -0.06375
AFIX 3
H27A 2 0.262450 1.186420 0.419950 51.00000 -1.50000
H27B 2 0.346200 1.207110 0.442020 51.00000 -1.50000
H27C 2 0.341520 1.160720 0.510570 51.00000 -1.50000
AFIX 0
C28A 1 10.275569 11.161231 10.246180 51.00000 0.19228 0.12285 =
0.13740 0.01437 0.07727 -0.04655
AFIX 3
H28A 2 0.273520 1.135790 0.195650 51.00000 -1.50000
H28B 2 0.306780 1.191220 0.247800 51.00000 -1.50000
H28C 2 0.222090 1.172510 0.225510 51.00000 -1.50000
AFIX 0
PART 0
PART 2
O1A 5 0.261039 0.955981 0.576749 -51.00000 0.06665 0.07853 =
0.07482 0.00118 0.04000 -0.00076
O2A 5 0.139539 1.019937 0.431931 -51.00000 0.06238 0.06329 =
0.06591 -0.00018 0.03493 0.00100
O3A 5 0.161086 0.943025 0.351404 -51.00000 0.05111 0.05696 =
0.06923 -0.00477 0.03811 -0.01187
O4A 5 0.152984 0.869362 0.474738 -51.00000 0.06503 0.04611 =
0.08521 0.00472 0.04357 0.00999
AFIX 66
C1A 1 0.271647 0.995358 0.529850 -51.00000 0.06098 0.06525 =
0.05949 -0.00315 0.03348 -0.00223
C2A 1 0.350369 1.005693 0.556020 -51.00000 0.06162 0.08312 =
0.08549 -0.01189 0.03567 -0.01365
C3A 1 0.368971 1.052579 0.523023 -51.00000 0.06771 0.08171 =
0.08357 -0.00855 0.04028 -0.02022
AFIX 43
H3A 2 0.421642 1.059494 0.540532 -51.00000 -1.20000
AFIX 65
C4A 1 0.308851 1.089128 0.463854 -51.00000 0.08311 0.07727 =
0.08384 -0.00606 0.04254 -0.01645
C5A 1 0.230128 1.078793 0.437683 -51.00000 0.07136 0.06472 =
0.07298 -0.00468 0.03723 -0.00562
AFIX 43
H5A 2 0.189904 1.103247 0.398095 -51.00000 -1.20000
AFIX 65
C6A 1 0.211525 1.031907 0.470680 -51.00000 0.05664 0.06173 =
0.06617 -0.00341 0.04060 0.00321
AFIX 0
C7A 1 10.432980 10.969960 10.633810 -51.00000 0.06494 0.10712 =
0.10767 -0.01494 0.03808 0.00005
C8A 1 10.512830 10.987860 10.642241 -51.00000 0.05554 0.11963 =
0.13648 0.00206 0.02814 0.00066
AFIX 3
H8AA 2 0.542300 0.957360 0.641540 -51.00000 -1.50000
H8AB 2 0.544150 1.007030 0.707580 -51.00000 -1.50000
H8AC 2 0.501590 1.010290 0.582840 -51.00000 -1.50000
AFIX 0
C9A 1 10.416679 10.911921 10.589660 -51.00000 0.05045 0.10067 =
0.13815 -0.01721 0.03713 0.00318
AFIX 3
H9AA 2 0.366000 0.910500 0.524400 -51.00000 -1.50000
H9AB 2 0.415410 0.888670 0.641210 -51.00000 -1.50000
H9AC 2 0.458640 0.901050 0.576330 -51.00000 -1.50000
AFIX 0
C10A 1 10.451620 10.965040 10.749880 -51.00000 0.10815 0.15562 =
0.12493 -0.00500 0.05010 0.02674
AFIX 3
H10D 2 0.415430 0.940070 0.753390 -51.00000 -1.50000
H10E 2 0.445180 0.998920 0.774650 -51.00000 -1.50000
H10F 2 0.505880 0.953060 0.794040 -51.00000 -1.50000
AFIX 0
C11B 1 10.334180 11.140050 10.410620 -51.00000 0.11649 0.10702 =
0.11703 -0.00266 0.06542 -0.02044
C12B 1 10.399580 11.175040 10.496019 -51.00000 0.10406 0.11640 =
0.14748 -0.03356 0.07094 -0.02594
AFIX 3
H12D 2 0.399650 1.208800 0.465670 -51.00000 -1.50000
H12E 2 0.450920 1.158380 0.522250 -51.00000 -1.50000
H12F 2 0.389260 1.179920 0.553790 -51.00000 -1.50000
AFIX 0
C13B 1 10.361630 11.129861 10.322121 -51.00000 0.13113 0.11283 =
0.12928 -0.02058 0.07819 -0.02813
AFIX 3
H13D 2 0.344910 1.095160 0.292050 -51.00000 -1.50000
H13E 2 0.418990 1.132550 0.355730 -51.00000 -1.50000
H13F 2 0.337120 1.155880 0.266570 -51.00000 -1.50000
AFIX 0
C14B 1 10.258321 11.176370 10.339980 -51.00000 0.13715 0.09916 =
0.12342 0.00915 0.07855 -0.05022
AFIX 3
H14D 2 0.225610 1.178500 0.372630 -51.00000 -1.50000
H14E 2 0.227540 1.161360 0.269920 -51.00000 -1.50000
H14F 2 0.275960 1.211190 0.334700 -51.00000 -1.50000
AFIX 0
C15A 1 0.186123 0.891650 0.339464 -51.00000 0.05726 0.05758 =
0.07590 -0.00323 0.03638 -0.00823
C16A 1 0.220503 0.886235 0.268327 -51.00000 0.07462 0.06489 =
0.07581 0.00168 0.03888 0.00504
C17A 1 0.249082 0.835913 0.280272 -51.00000 0.07350 0.06467 =
0.08472 0.00683 0.05087 0.00249
AFIX 43
H17A 2 0.262897 0.827693 0.228943 -51.00000 -1.20000
AFIX 0
C18A 1 0.263217 0.793280 0.349093 -51.00000 0.07287 0.05888 =
0.10919 0.00489 0.05850 0.00799
C19A 1 0.223147 0.803318 0.417381 -51.00000 0.06479 0.05151 =
0.10041 0.00939 0.05291 0.00237
AFIX 43
H19A 2 0.218928 0.776037 0.457390 -51.00000 -1.20000
AFIX 0
C20A 1 0.195291 0.850430 0.418371 -51.00000 0.05685 0.04814 =
0.09088 0.00163 0.04569 -0.00136
C21A 1 10.208590 10.926960 10.187370 -51.00000 0.08113 0.07288 =
0.05880 0.01740 0.04693 0.00525
C22A 1 10.253400 10.977900 10.249660 -51.00000 0.09083 0.07917 =
0.07347 0.02229 0.04088 -0.00667
AFIX 3
H22D 2 0.223860 0.994230 0.279240 -51.00000 -1.50000
H22E 2 0.257800 1.002180 0.201860 -51.00000 -1.50000
H22F 2 0.306110 0.968630 0.306200 -51.00000 -1.50000
AFIX 0
C23A 1 10.247519 10.908509 10.122520 -51.00000 0.10807 0.09447 =
0.07446 0.00746 0.05732 0.02326
AFIX 3
H23D 2 0.301740 0.897490 0.170360 -51.00000 -1.50000
H23E 2 0.247600 0.937160 0.079050 -51.00000 -1.50000
H23F 2 0.217510 0.879360 0.077690 -51.00000 -1.50000
AFIX 0
C24A 1 10.118811 10.935809 10.110701 -51.00000 0.08146 0.08108 =
0.03356 0.01713 0.03131 -0.00254
AFIX 3
H24D 2 0.100450 0.912080 0.051200 -51.00000 -1.50000
H24E 2 0.110010 0.971680 0.085520 -51.00000 -1.50000
H24F 2 0.089690 0.929210 0.147320 -51.00000 -1.50000
AFIX 0
C25A 1 10.303070 10.739519 10.357770 -51.00000 0.10106 0.07339 =
0.14449 -0.00850 0.07132 0.01548
C26B 1 10.369981 10.732309 10.473129 -51.00000 0.13116 0.06648 =
0.13876 -0.02731 0.08887 -0.00597
AFIX 3
H26D 2 0.378020 0.764860 0.511400 -51.00000 -1.50000
H26E 2 0.418730 0.722620 0.474550 -51.00000 -1.50000
H26F 2 0.355310 0.704910 0.506060 -51.00000 -1.50000
AFIX 0
C27B 1 10.240669 10.694449 10.337910 -51.00000 0.12754 0.08402 =
0.19309 -0.00873 0.07680 0.01121
AFIX 3
H27D 2 0.229710 0.693850 0.395670 -51.00000 -1.50000
H27E 2 0.262420 0.660920 0.333800 -51.00000 -1.50000
H27F 2 0.191800 0.701080 0.272140 -51.00000 -1.50000
AFIX 0
C28B 1 10.332250 10.734009 10.277369 -51.00000 0.10572 0.09524 =
0.13964 -0.00966 0.05618 0.00054
AFIX 3
H28D 2 0.287170 0.727530 0.207600 -51.00000 -1.50000
H28E 2 0.369250 0.704980 0.297800 -51.00000 -1.50000
H28F 2 0.358610 0.766070 0.276340 -51.00000 -1.50000
AFIX 0
PART 0
O5 5 -0.091014 0.807055 0.436460 11.00000 0.14139 0.11514 =
0.08099 0.01535 0.06647 0.04581
AFIX 147
H5B 2 -0.122292 0.819746 0.453316 11.00000 -1.50000
AFIX 0
C29 1 -0.082129 0.788981 0.284491 11.00000 0.08327 0.07070 =
0.06786 -0.00919 0.04053 -0.00167
PART 2
AFIX 43
H29 2 -0.027546 0.782727 0.328922 -61.00000 -1.20000
AFIX 0
PART 0
C30 1 -0.115460 0.783029 0.175217 11.00000 0.09554 0.06942 =
0.07743 -0.01739 0.03793 -0.01105
C31 1 -0.193771 0.790924 0.115471 11.00000 0.09681 0.08347 =
0.09262 -0.02457 0.03840 -0.01658
AFIX 43
H31 2 -0.217157 0.784310 0.042732 11.00000 -1.20000
AFIX 0
C32 1 -0.244763 0.808586 0.153188 11.00000 0.08685 0.07500 =
0.11119 -0.01931 0.03452 -0.01981
C33 1 -0.206174 0.814664 0.265828 11.00000 0.08969 0.07434 =
0.11744 -0.00832 0.05745 -0.00619
PART 1
AFIX 43
H33 2 -0.235746 0.826316 0.296649 61.00000 -1.20000
AFIX 0
PART 0
C34 1 -0.127456 0.803819 0.328673 11.00000 0.09100 0.06222 =
0.08199 -0.00406 0.05165 -0.00376
C35 1 9.937829 10.769469 10.123811 11.00000 0.12390 0.09553 =
0.10031 -0.02293 0.06523 -0.00945
C36 1 9.988270 10.717070 10.177990 11.00000 0.16508 0.11781 =
0.16295 -0.02848 0.09542 0.02928
AFIX 3
H36A 2 0.027640 0.724290 0.250970 11.00000 -1.50000
H36B 2 0.014740 0.705720 0.140180 11.00000 -1.50000
H36C 2 -0.047230 0.689680 0.175410 11.00000 -1.50000
AFIX 0
C37 1 9.889020 10.759549 10.004519 11.00000 0.16168 0.14542 =
0.10656 -0.05270 0.07229 -0.02727
AFIX 3
H37A 2 -0.145170 0.729420 -0.009030 11.00000 -1.50000
H37B 2 -0.075390 0.752860 -0.022580 11.00000 -1.50000
H37C 2 -0.143260 0.790090 -0.030290 11.00000 -1.50000
AFIX 0
C38 1 9.996180 10.817841 10.144970 11.00000 0.13876 0.14573 =
0.15181 -0.06005 0.09748 -0.04736
AFIX 3
H38A 2 -0.034910 0.849200 0.113270 11.00000 -1.50000
H38B 2 0.029120 0.810610 0.114020 11.00000 -1.50000
H38C 2 0.029730 0.823050 0.220450 11.00000 -1.50000
AFIX 0
C39 1 9.663991 10.818181 10.080460 11.00000 0.08467 0.09774 =
0.14324 -0.04003 0.01737 -0.01157
PART 1
O6 5 0.001133 0.780694 0.352975 61.00000 0.10448 0.11911 =
0.09510 -0.03170 0.05911 0.00085
AFIX 147
H6 2 0.014047 0.790646 0.413381 61.00000 -1.50000
AFIX 0
C40A 1 9.634390 10.799060 9.952089 21.00000 0.14237 0.14956 =
0.16585 -0.01608 0.04299 -0.01766
AFIX 3
H40A 2 -0.341930 0.822160 -0.077160 21.00000 -1.50000
H40B 2 -0.423050 0.800960 -0.090640 21.00000 -1.50000
H40C 2 -0.348380 0.763380 -0.047650 21.00000 -1.50000
AFIX 0
C41A 1 9.621611 10.776079 10.119030 21.00000 0.08928 0.14461 =
0.20605 0.00735 0.02549 -0.01934
AFIX 3
H41A 2 -0.373480 0.741290 0.096280 21.00000 -1.50000
H41B 2 -0.434180 0.784860 0.088480 21.00000 -1.50000
H41C 2 -0.352910 0.776860 0.195450 21.00000 -1.50000
AFIX 0
C42A 1 9.643460 10.874200 10.079820 21.00000 0.11350 0.13070 =
0.19436 -0.02758 0.03945 -0.01456
AFIX 3
H42A 2 -0.319810 0.889880 0.147430 21.00000 -1.50000
H42B 2 -0.410280 0.876990 0.067470 21.00000 -1.50000
H42C 2 -0.352950 0.892350 0.024140 21.00000 -1.50000
AFIX 0
PART 0
PART 2
O6B 5 -0.274531 0.819430 0.276663 -61.00000 0.11181 0.11154 =
0.11183 -0.00068 0.05590 0.00030
AFIX 147
H6B 2 -0.309887 0.835189 0.224877 -61.00000 -1.50000
AFIX 0
C40B 1 9.643881 10.861430 9.976728 -21.00000 0.14715 0.15915 =
0.18542 0.01468 0.04521 -0.00964
AFIX 3
H40D 2 -0.330690 0.894840 0.005540 -21.00000 -1.50000
H40E 2 -0.413070 0.866470 -0.066460 -21.00000 -1.50000
H40F 2 -0.335710 0.846880 -0.066220 -21.00000 -1.50000
AFIX 0
C41B 1 9.615500 10.770760 10.018950 -21.00000 0.11771 0.11806 =
0.15582 -0.03410 0.02734 -0.02163
AFIX 3
H41D 2 -0.350470 0.746230 0.009530 -21.00000 -1.50000
H41E 2 -0.427160 0.781910 -0.049590 -21.00000 -1.50000
H41F 2 -0.406780 0.753910 0.057690 -21.00000 -1.50000
AFIX 0
C42B 1 9.620041 10.850570 10.125541 -21.00000 0.11528 0.14454 =
0.18498 -0.03993 0.05772 -0.00128
AFIX 3
H42D 2 -0.377170 0.832260 0.185380 -21.00000 -1.50000
H42E 2 -0.435150 0.855020 0.071290 -21.00000 -1.50000
H42F 2 -0.354980 0.884640 0.148090 -21.00000 -1.50000
AFIX 0
PART 0
O7 5 0.090436 1.067908 0.561960 11.00000 0.09074 0.08909 =
0.06762 -0.00971 0.04467 0.02018
AFIX 147
H7 2 0.122045 1.057988 0.543218 11.00000 -1.50000
AFIX 0
C43 1 0.080472 1.088265 0.711789 11.00000 0.07313 0.06091 =
0.06535 -0.01151 0.03356 -0.00219
PART 2
AFIX 43
H43 2 0.025501 1.092337 0.666363 -41.00000 -1.20000
AFIX 0
PART 0
C44 1 0.113984 1.095363 0.821094 11.00000 0.07167 0.07445 =
0.06848 -0.00786 0.04186 -0.01036
C45 1 0.199730 1.086153 0.883991 11.00000 0.08168 0.08423 =
0.06226 -0.00845 0.02712 -0.01983
AFIX 43
H45 2 0.223732 1.088622 0.957801 11.00000 -1.20000
AFIX 0
C46 1 0.246972 1.074312 0.843273 11.00000 0.06196 0.07189 =
0.08597 0.00155 0.03503 -0.00965
C47 1 0.211805 1.067627 0.734419 11.00000 0.06829 0.05734 =
0.07817 -0.00292 0.04324 -0.00959
PART 1
AFIX 43
H47 2 0.242979 1.058274 0.704485 41.00000 -1.20000
AFIX 0
PART 0
C48 1 0.130600 1.074846 0.670523 11.00000 0.07689 0.05356 =
0.06223 -0.00068 0.03621 0.00488
C49 1 10.059640 11.111871 10.870890 11.00000 0.08954 0.10920 =
0.06625 -0.02375 0.04776 -0.01160
C50 1 10.001170 11.066990 10.852600 11.00000 0.11407 0.12262 =
0.10038 -0.01304 0.07223 -0.02689
AFIX 3
H50A 2 -0.024720 1.056130 0.779240 11.00000 -1.50000
H50B 2 -0.038530 1.078980 0.869400 11.00000 -1.50000
H50C 2 0.029950 1.037600 0.897640 11.00000 -1.50000
AFIX 0
C51 1 10.017130 11.162841 10.820770 11.00000 0.11874 0.12644 =
0.09441 -0.02955 0.07199 -0.00550
AFIX 3
H51A 2 0.054800 1.187740 0.820790 11.00000 -1.50000
H51B 2 -0.005960 1.177050 0.860830 11.00000 -1.50000
H51C 2 -0.024600 1.156290 0.748690 11.00000 -1.50000
AFIX 0
C52 1 10.111731 11.122050 10.994539 11.00000 0.12616 0.16706 =
0.07049 -0.01598 0.05488 -0.00432
AFIX 3
H52A 2 0.126820 1.088790 1.031500 11.00000 -1.50000
H52B 2 0.080990 1.142100 1.017870 11.00000 -1.50000
H52C 2 0.159150 1.141470 1.009650 11.00000 -1.50000
AFIX 0
C53 1 10.339549 11.069880 10.923070 11.00000 0.07084 0.10905 =
0.12662 0.01756 0.03610 -0.00816
PART 1
O8 5 0.004139 1.097456 0.646062 41.00000 0.06355 0.11324 =
0.06183 -0.01616 0.02619 0.00742
AFIX 147
H8 2 -0.022270 1.071618 0.644301 41.00000 -1.50000
AFIX 0
C54A 1 10.381710 11.113851 10.890290 31.00000 0.08112 0.14568 =
0.20012 0.02740 0.01911 -0.03717
AFIX 3
H54A 2 0.364080 1.110640 0.815690 31.00000 -1.50000
H54B 2 0.438900 1.109340 0.931200 31.00000 -1.50000
H54C 2 0.367730 1.148240 0.904110 31.00000 -1.50000
AFIX 0
C55A 1 10.367130 11.013350 10.902659 31.00000 0.09604 0.12774 =
0.21070 -0.02797 -0.00427 0.04034
AFIX 3
H55A 2 0.323910 0.988500 0.880470 31.00000 -1.50000
H55B 2 0.412900 1.001140 0.967360 31.00000 -1.50000
H55C 2 0.381110 1.016550 0.847910 31.00000 -1.50000
AFIX 0
C56A 1 10.370260 11.076139 11.035970 31.00000 0.09474 0.15247 =
0.11114 -0.02519 -0.01444 -0.00736
AFIX 3
H56A 2 0.348360 1.107710 1.048280 31.00000 -1.50000
H56B 2 0.427740 1.078780 1.072280 31.00000 -1.50000
H56C 2 0.355130 1.046090 1.062520 31.00000 -1.50000
AFIX 0
PART 0
PART 2
O8B 5 0.255788 1.048428 0.706582 -41.00000 0.05665 0.05818 =
0.10545 -0.02550 0.04334 -0.01783
AFIX 147
H8BA 2 0.270841 1.071517 0.680800 -41.00000 -1.50000
AFIX 0
C54B 1 10.362720 11.093760 11.033760 -31.00000 0.07896 0.15519 =
0.13484 -0.00866 -0.01276 -0.00138
AFIX 3
H54D 2 0.356960 1.132900 1.027670 -31.00000 -1.50000
H54E 2 0.418840 1.084500 1.086240 -31.00000 -1.50000
H54F 2 0.327180 1.079160 1.058140 -31.00000 -1.50000
AFIX 0
C55B 1 10.381391 11.094760 10.867950 -31.00000 0.05222 0.15562 =
0.19415 0.05453 0.04496 -0.02998
AFIX 3
H55D 2 0.392980 1.067860 0.830820 -31.00000 -1.50000
H55E 2 0.430560 1.111080 0.920350 -31.00000 -1.50000
H55F 2 0.346970 1.121000 0.817990 -31.00000 -1.50000
AFIX 0
C56B 1 10.353971 11.012200 10.935889 -31.00000 0.06417 0.11904 =
0.17423 0.01486 0.02539 0.02816
AFIX 3
H56D 2 0.348080 0.999860 0.994280 -31.00000 -1.50000
H56E 2 0.407380 1.004770 0.950180 -31.00000 -1.50000
H56F 2 0.315820 0.994500 0.871530 -31.00000 -1.50000
AFIX 0
HKLF 4
REM 123_c.res in C2
REM wR2 = 0.2168, GooF = S = 1.102, Restrained GooF = 1.117 for all data
REM R1 = 0.0693 for 6894 Fo > 4sig(Fo) and 0.0750 for all 7907 data
REM 820 parameters refined using 1039 restraints
END
WGHT 0.1541 1.9050
REM Highest difference peak 0.389, deepest hole -0.308, 1-sigma level 0.052
Q1 1 0.2685 1.1769 0.3863 11.00000 0.05 0.39
Q2 1 0.2706 0.7019 0.3853 11.00000 0.05 0.37
;
_shelx_res_checksum 18646
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.436(10)
2 0.564(10)