# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_yk_sq
_database_code_depnum_ccdc_archive 'CCDC 2107093'
loop_
_audit_author_name
_audit_author_address
'chenguanghui chenguanghui'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C138 H72 O36 Ti4, C28 H24 Cu N4'
_chemical_formula_sum            'C166 H96 Cu N4 O36 Ti4'
_chemical_formula_weight         2977.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'ti Cu o n c'
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'
Cu Cu -1.9646 0.5888 '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'
Ti Ti 0.2191 1.8069 '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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   31.8045(8)
_cell_length_b                   17.8553(3)
_cell_length_c                   34.7510(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.935(3)
_cell_angle_gamma                90
_cell_volume                     17593.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10404
_cell_measurement_temperature    100.00(19)
_cell_measurement_theta_max      74.8490
_cell_measurement_theta_min      2.8670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6100
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18376
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        50.436
_diffrn_reflns_theta_max         50.436
_diffrn_reflns_theta_min         2.779
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  37.45   0.55    3.00    --  -41.54  19.00 -60.00  219
  2  ω      6.00  81.35   0.55    3.00    --   41.54 -99.00-120.00  137
  3  ω     35.00 133.45   0.55   15.00    --  108.23 -45.00 150.00  179
  4  ω     80.00 177.35   0.55   15.00    --  108.23  30.00 -30.00  177
  5  ω     36.00 136.10   0.55   15.00    --  108.23 -61.00   0.00  182
  6  ω     63.00 102.05   0.55   15.00    --  108.23 -94.00  60.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0511592000
_diffrn_orient_matrix_UB_12      -0.0081240000
_diffrn_orient_matrix_UB_13      -0.0068728000
_diffrn_orient_matrix_UB_21      0.0169651000
_diffrn_orient_matrix_UB_22      0.0099647000
_diffrn_orient_matrix_UB_23      0.0488424000
_diffrn_orient_matrix_UB_31      -0.0068704000
_diffrn_orient_matrix_UB_32      0.0852940000
_diffrn_orient_matrix_UB_33      -0.0063838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                10225
_reflns_number_total             11000
_reflns_odcompleteness_completeness 91.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2084 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1883
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+22.6669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1627
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.613(11)
 0.387(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C75-C74
 1.5 with sigma of 0.002
 C14-C11
 1.48 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C100) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C163) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C160) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C96) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(O25) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(O28) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C147) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O37) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O33) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(O34) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cu1, N2, N4, N3, N1, C28, C16, C12, C11, C13, C2, C25, C27, C19, C17, C15, C8,
  C10, C14, C5, C3, C1, C24, C26, C22, C18, C20, C9, C7, C4, C6, C23, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a :
 C125(C126,C127,C128,C123,C124), C101(C102,C103,C104,C105,C100)
6.b Secondary CH2 refined with riding coordinates:
 C108(H10A,H10B), C131(H13A,H13B), C155(H15A,H15B), C63(H63A,H63B), C40(H40A,
 H40B), C85(H85A,H85B)
6.c Aromatic/amide H refined with riding coordinates:
 C151(H151), C76(H76), C31(H31), C88(H88), C81(H81), C116(H116), C50(H50),
 C164(H164), C148(H148), C34(H34), C93(H93), C146(H146), C79(H79), C111(H111),
 C33(H33), C89(H89), C78(H78), C47(H47), C36(H36), C112(H112), C35(H35),
 C66(H66), C113(H113), C80(H80), C91(H91), C133(H133), C49(H49), C149(H149),
 C159(H159), C132(H132), C45(H45), C99(H99), C122(H122), C48(H48), C150(H150),
 C4(H4), C54(H54), C3(H3), C160(H160), C114(H114), C71(H71), C9(H9), C68(H68),
 C67(H67), C10(H10), C90(H90), C62(H62), C142(H142), C139(H139), C6(H6),
 C161(H161), C141(H141), C162(H162), C21(H21), C61(H61), C69(H69), C59(H59),
 C23(H23), C7(H7), C24(H24), C60(H60), C18(H18), C17(H17), C125(H125),
 C126(H126), C127(H127), C124(H124), C101(H101), C102(H102), C103(H103),
 C104(H104), C20(H20)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C15(H15C,H15D,H15E)
;
_atom_sites_solution_hydrogens   geom
_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
Ti2 Ti 0.37750(6) 1.05131(9) 0.46511(5) 0.0435(4) Uani 1 1 d . . . . .
Ti1 Ti 0.65096(6) 0.84821(10) 0.51668(6) 0.0468(4) Uani 1 1 d . . . . .
Ti3 Ti 0.41296(6) 0.55567(9) 0.49878(5) 0.0430(4) Uani 1 1 d . . . . .
Ti4 Ti 0.39934(7) 0.78229(9) 0.26109(5) 0.0453(5) Uani 1 1 d . . . . .
Cu1 Cu 0.68717(9) 1.26472(13) 0.71802(7) 0.1019(7) Uani 1 1 d . U . . .
O26 O 0.4605(2) 0.8115(3) 0.29794(18) 0.0435(15) Uani 1 1 d . . . . .
O17 O 0.3811(3) 1.1593(3) 0.4518(2) 0.0558(18) Uani 1 1 d . . . . .
O10 O 0.3952(2) 0.6501(4) 0.50918(19) 0.0457(16) Uani 1 1 d . . . . .
O31 O 0.4351(3) 0.5930(5) 0.2117(2) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.4317(4) 0.5439(4) 0.6252(3) 0.072(2) Uani 1 1 d . . . . .
O21 O 0.3093(3) 1.0720(4) 0.4432(2) 0.0599(19) Uani 1 1 d . . . . .
O19 O 0.3753(2) 1.0342(3) 0.4116(2) 0.0417(14) Uani 1 1 d . . . . .
O39 O 0.6966(2) 0.8589(4) 0.5795(2) 0.0551(17) Uani 1 1 d . . . . .
O38 O 0.6202(2) 0.7795(3) 0.53495(19) 0.0404(14) Uani 1 1 d . . . . .
O5 O 0.4762(2) 0.5832(3) 0.51646(17) 0.0383(14) Uani 1 1 d . . . . .
O32 O 0.6176(2) 0.8235(4) 0.4575(2) 0.0496(16) Uani 1 1 d . . . . .
O9 O 0.4203(2) 0.5322(3) 0.5581(2) 0.0478(16) Uani 1 1 d . . . . .
O14 O 0.4434(2) 1.0417(3) 0.49661(19) 0.0409(15) Uani 1 1 d . . . . .
O23 O 0.3717(3) 0.8539(3) 0.28185(19) 0.0486(16) Uani 1 1 d . . . . .
O20 O 0.3626(2) 0.9541(3) 0.4731(2) 0.0428(15) Uani 1 1 d . . . . .
O24 O 0.3321(3) 0.7674(4) 0.21276(19) 0.0554(18) Uani 1 1 d . . . . .
O29 O 0.3986(2) 0.7046(3) 0.29614(17) 0.0366(14) Uani 1 1 d . . . . .
O37 O 0.6910(3) 0.9272(4) 0.5075(3) 0.0600(18) Uani 1 1 d . U . . .
O35 O 0.6121(2) 0.9264(4) 0.5160(2) 0.0459(15) Uani 1 1 d . . . . .
O15 O 0.3824(3) 1.0899(4) 0.5226(2) 0.0551(18) Uani 1 1 d . . . . .
O7 O 0.4363(3) 0.4495(4) 0.5012(2) 0.058(2) Uani 1 1 d . . . . .
O40 O 0.7213(3) 0.8702(5) 0.6485(2) 0.068(2) Uani 1 1 d . . . . .
O30 O 0.4159(3) 0.7007(4) 0.2298(2) 0.0575(19) Uani 1 1 d . . . . .
O33 O 0.6996(2) 0.7754(4) 0.5168(2) 0.0561(17) Uani 1 1 d . U . . .
O11 O 0.3930(2) 0.5735(3) 0.4402(2) 0.0460(16) Uani 1 1 d . . . . .
O12 O 0.3491(3) 0.5066(4) 0.4789(2) 0.0565(17) Uani 1 1 d . . . . .
O18 O 0.3958(4) 1.2629(4) 0.4235(3) 0.075(2) Uani 1 1 d . . . . .
O27 O 0.4060(3) 0.8526(5) 0.2180(2) 0.066(2) Uani 1 1 d . U . . .
O36 O 0.7187(4) 1.0372(7) 0.4998(5) 0.120(4) Uani 1 1 d . U . . .
C166 C 0.4163(6) 1.1020(6) 0.5587(4) 0.069(4) Uani 1 1 d . . . . .
C165 C 0.4633(5) 1.0730(6) 0.5690(4) 0.060(3) Uani 1 1 d . . . . .
C109 C 0.5848(3) 0.7139(4) 0.5714(3) 0.035(2) Uani 1 1 d . . . . .
O6 O 0.4825(4) 0.3555(5) 0.5233(5) 0.112(4) Uani 1 1 d . . . . .
C108 C 0.5503(3) 0.6800(5) 0.5298(3) 0.044(2) Uani 1 1 d . . . . .
H10A H 0.555237 0.701508 0.506500 0.053 Uiso 1 1 calc R . . . .
H10B H 0.518685 0.693128 0.524846 0.053 Uiso 1 1 calc R . . . .
C106 C 0.5538(3) 0.5943(5) 0.5280(3) 0.042(2) Uani 1 1 d . . . . .
O34 O 0.7380(4) 0.6899(8) 0.4970(4) 0.115(4) Uani 1 1 d . U . . .
C42 C 0.3236(3) 0.9145(6) 0.4619(3) 0.047(2) Uani 1 1 d . U . . .
C136 C 0.4898(4) 0.8645(6) 0.2986(4) 0.058(3) Uani 1 1 d . . . . .
O25 O 0.2626(4) 0.8019(6) 0.1657(3) 0.101(3) Uani 1 1 d . U . . .
C83 C 0.4129(3) 0.5971(5) 0.3393(3) 0.044(2) Uani 1 1 d . . . . .
O16 O 0.4090(4) 1.1332(8) 0.5873(4) 0.124(5) Uani 1 1 d . . . . .
C37 C 0.3997(4) 0.8122(5) 0.5738(3) 0.048(2) Uani 1 1 d . . . . .
O13 O 0.2780(4) 0.4608(7) 0.4380(3) 0.110(4) Uani 1 1 d . U . . .
C43 C 0.2793(4) 0.9467(6) 0.4417(4) 0.060(3) Uani 1 1 d . U . . .
C39 C 0.4012(3) 0.6920(5) 0.5433(3) 0.036(2) Uani 1 1 d . . . . .
C131 C 0.5419(4) 0.8197(6) 0.3759(3) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.546369 0.850296 0.400576 0.059 Uiso 1 1 calc R . . . .
H13B H 0.514147 0.788925 0.368612 0.059 Uiso 1 1 calc R . . . .
C151 C 0.5208(5) 1.1574(6) 0.4823(4) 0.064(3) Uani 1 1 d . . . . .
H151 H 0.495381 1.134020 0.483685 0.077 Uiso 1 1 calc R . . . .
O22 O 0.2317(4) 1.0537(6) 0.4137(4) 0.101(3) Uani 1 1 d . U . . .
C76 C 0.4383(4) 0.5193(5) 0.2828(3) 0.043(2) Uani 1 1 d . . . . .
H76 H 0.444696 0.493209 0.262873 0.051 Uiso 1 1 calc R . . . .
C157 C 0.5210(4) 1.0236(5) 0.5470(3) 0.048(2) Uani 1 1 d . . . . .
C144 C 0.6878(4) 0.9956(8) 0.5028(4) 0.068(3) Uani 1 1 d . U . . .
C152 C 0.5627(5) 1.1142(6) 0.4914(3) 0.062(3) Uani 1 1 d . . . . .
C107 C 0.5150(4) 0.5499(5) 0.5208(3) 0.047(2) Uani 1 1 d . . . . .
C73 C 0.3277(4) 0.8747(5) 0.2727(3) 0.045(2) Uani 1 1 d . . . . .
C31 C 0.4198(5) 0.6981(7) 0.6179(4) 0.071(3) Uani 1 1 d . . . . .
H31 H 0.428704 0.674828 0.644426 0.085 Uiso 1 1 calc R . . . .
C155 C 0.5312(3) 0.9955(5) 0.5105(3) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.540421 0.943221 0.515915 0.053 Uiso 1 1 calc R . . . .
H15B H 0.502195 0.997719 0.483752 0.053 Uiso 1 1 calc R . . . .
C41 C 0.3290(4) 0.8337(6) 0.4718(3) 0.051(3) Uani 1 1 d . . . . .
C88 C 0.3011(4) 0.6448(7) 0.2894(3) 0.058(3) Uani 1 1 d . . . . .
H88 H 0.326295 0.670957 0.289154 0.069 Uiso 1 1 calc R . . . .
C81 C 0.4334(4) 0.4815(5) 0.3855(3) 0.048(2) Uani 1 1 d . . . . .
H81 H 0.426964 0.506463 0.405659 0.057 Uiso 1 1 calc R . . . .
C74 C 0.4271(4) 0.6300(6) 0.2371(2) 0.051(3) Uani 1 1 d D . . . .
C82 C 0.4285(4) 0.5207(5) 0.3479(3) 0.044(2) Uani 1 1 d . . . . .
C119 C 0.6928(3) 0.8443(6) 0.6138(3) 0.051(3) Uani 1 1 d . . . . .
C116 C 0.6536(4) 0.7752(6) 0.6494(3) 0.058(3) Uani 1 1 d . . . . .
H116 H 0.677680 0.792946 0.675064 0.069 Uiso 1 1 calc R . . . .
C63 C 0.3666(4) 0.9496(5) 0.3410(3) 0.049(2) Uani 1 1 d . . . . .
H63A H 0.394185 0.925604 0.341340 0.059 Uiso 1 1 calc R . . . .
H63B H 0.364446 0.934195 0.366775 0.059 Uiso 1 1 calc R . . . .
C118 C 0.6182(3) 0.7624(5) 0.5720(3) 0.041(2) Uani 1 1 d . . . . .
C96 C 0.3110(4) 0.4993(6) 0.4419(4) 0.060(3) Uani 1 1 d . U . . .
C53 C 0.3833(5) 1.1514(5) 0.3836(4) 0.062(3) Uani 1 1 d . . . . .
C52 C 0.3866(5) 1.1926(5) 0.4214(4) 0.063(3) Uani 1 1 d . . . . .
C121 C 0.6612(5) 0.7255(7) 0.4453(4) 0.070(3) Uani 1 1 d . . . . .
C44 C 0.2714(5) 1.0265(7) 0.4321(4) 0.066(3) Uani 1 1 d . U . . .
C130 C 0.6205(3) 0.7727(5) 0.4301(3) 0.045(2) Uani 1 1 d . . . . .
C110 C 0.5827(3) 0.6993(5) 0.6103(3) 0.046(2) Uani 1 1 d . . . . .
C64 C 0.3244(4) 0.9239(6) 0.3028(3) 0.058(3) Uani 1 1 d . . . . .
C86 C 0.3516(3) 0.6039(5) 0.3675(3) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.4130(5) 0.7748(7) 0.6156(4) 0.072(3) Uani 1 1 d . . . . .
C38 C 0.3926(3) 0.7679(6) 0.5380(3) 0.046(2) Uani 1 1 d . . . . .
C117 C 0.6537(3) 0.7934(6) 0.6118(3) 0.048(2) Uani 1 1 d . . . . .
C129 C 0.5838(3) 0.7697(6) 0.3885(3) 0.048(2) Uani 1 1 d . . . . .
C40 C 0.3778(4) 0.8024(6) 0.4934(3) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.399853 0.842147 0.496178 0.065 Uiso 1 1 calc R . . . .
H40B H 0.380624 0.764358 0.474714 0.065 Uiso 1 1 calc R . . . .
C50 C 0.2888(5) 0.7097(6) 0.4608(4) 0.067(3) Uani 1 1 d . U . . .
H50 H 0.317725 0.685253 0.472315 0.081 Uiso 1 1 calc R . . . .
C87 C 0.3067(4) 0.6050(7) 0.3281(3) 0.056(3) Uani 1 1 d . . . . .
C115 C 0.6184(4) 0.7302(7) 0.6507(3) 0.065(3) Uani 1 1 d . . . . .
C154 C 0.6087(4) 1.0012(6) 0.5073(3) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.4225(4) 0.5726(6) 0.5900(3) 0.049(2) Uani 1 1 d . . . . .
C147 C 0.6001(4) 1.1545(6) 0.4872(4) 0.057(3) Uani 1 1 d . U . . .
C164 C 0.4980(4) 1.0763(7) 0.6119(4) 0.063(3) Uani 1 1 d . . . . .
H164 H 0.490401 1.093846 0.633127 0.075 Uiso 1 1 calc R . . . .
C30 C 0.4143(4) 0.6546(5) 0.5837(3) 0.045(2) Uani 1 1 d . . . . .
C72 C 0.2889(4) 0.8520(5) 0.2348(3) 0.054(3) Uani 1 1 d . U . . .
C75 C 0.4265(4) 0.5930(6) 0.2757(3) 0.057(3) Uani 1 1 d D . . . .
C120 C 0.7007(4) 0.7302(8) 0.4877(4) 0.071(3) Uani 1 1 d . U . . .
C77 C 0.4410(4) 0.4812(6) 0.3195(4) 0.057(3) Uani 1 1 d . . . . .
C153 C 0.5692(4) 1.0373(6) 0.5040(3) 0.051(3) Uani 1 1 d . . . . .
C143 C 0.2955(4) 0.8067(6) 0.2017(3) 0.058(3) Uani 1 1 d . U . . .
C148 C 0.5945(5) 1.2288(8) 0.4735(5) 0.082(4) Uani 1 1 d . U . . .
H148 H 0.617792 1.253217 0.469007 0.099 Uiso 1 1 calc R . . . .
C97 C 0.4772(5) 0.4202(6) 0.5164(4) 0.069(3) Uani 1 1 d . . . . .
C85 C 0.3945(3) 0.6377(5) 0.3677(3) 0.041(2) Uani 1 1 d . . . . .
H85A H 0.419427 0.638391 0.397130 0.049 Uiso 1 1 calc R . . . .
H85B H 0.387590 0.689188 0.358017 0.049 Uiso 1 1 calc R . . . .
C158 C 0.5556(4) 1.0215(6) 0.5912(3) 0.053(3) Uani 1 1 d . . . . .
C156 C 0.4757(4) 1.0451(5) 0.5368(3) 0.047(2) Uani 1 1 d . . . . .
C34 C 0.4164(7) 0.8972(8) 0.6480(5) 0.102(6) Uani 1 1 d . . . . .
H34 H 0.421909 0.926602 0.671912 0.122 Uiso 1 1 calc R . . . .
C93 C 0.2704(5) 0.5309(8) 0.3646(4) 0.081(4) Uani 1 1 d . . . . .
H93 H 0.244799 0.505219 0.364177 0.097 Uiso 1 1 calc R . . . .
C137 C 0.4816(6) 0.9062(7) 0.2616(4) 0.075(4) Uani 1 1 d . . . . .
C163 C 0.5453(5) 1.0529(7) 0.6234(4) 0.073(3) Uani 1 1 d . U . . .
C57 C 0.3732(5) 1.0361(5) 0.3420(4) 0.061(3) Uani 1 1 d . . . . .
C51 C 0.2877(4) 0.7912(6) 0.4578(4) 0.061(3) Uani 1 1 d . U . . .
C145 C 0.6442(4) 1.0381(6) 0.4997(4) 0.059(3) Uani 1 1 d . . . . .
C94 C 0.3114(4) 0.5362(7) 0.4019(4) 0.062(3) Uani 1 1 d . . . . .
C146 C 0.6395(4) 1.1149(7) 0.4919(4) 0.069(3) Uani 1 1 d . . . . .
H146 H 0.663810 1.140617 0.489750 0.083 Uiso 1 1 calc R . . . .
C79 C 0.4599(5) 0.3696(7) 0.3639(4) 0.076(4) Uani 1 1 d . . . . .
H79 H 0.470569 0.320378 0.369327 0.091 Uiso 1 1 calc R . . . .
N2 N 0.6233(5) 1.2674(7) 0.7167(4) 0.102(3) Uani 1 1 d . U . . .
C138 C 0.4377(6) 0.8970(6) 0.2211(4) 0.077(4) Uani 1 1 d . U . . .
C95 C 0.3520(4) 0.5712(6) 0.4034(3) 0.051(3) Uani 1 1 d . . . . .
C111 C 0.5467(4) 0.6570(6) 0.6127(3) 0.057(3) Uani 1 1 d . . . . .
H111 H 0.521980 0.639742 0.587260 0.068 Uiso 1 1 calc R . . . .
C33 C 0.4203(7) 0.8187(7) 0.6519(5) 0.095(5) Uani 1 1 d . . . . .
H33 H 0.427696 0.795909 0.678219 0.114 Uiso 1 1 calc R . . . .
C89 C 0.2595(5) 0.6431(8) 0.2543(4) 0.077(3) Uani 1 1 d . U . . .
H89 H 0.255960 0.668722 0.229697 0.092 Uiso 1 1 calc R . . . .
C84 C 0.4128(3) 0.6323(5) 0.3037(2) 0.042(2) Uani 1 1 d . . . . .
C98 C 0.5173(4) 0.4709(6) 0.5221(4) 0.061(3) Uani 1 1 d . U . . .
C78 C 0.4557(5) 0.4072(6) 0.3277(4) 0.069(3) Uani 1 1 d . . . . .
H78 H 0.463084 0.382062 0.308101 0.083 Uiso 1 1 calc R . . . .
C134 C 0.5659(5) 0.9272(6) 0.3383(3) 0.064(3) Uani 1 1 d . . . . .
C46 C 0.2418(4) 0.8243(7) 0.4374(4) 0.070(3) Uani 1 1 d . U . . .
O28 O 0.4330(6) 0.9355(6) 0.1885(3) 0.132(5) Uani 1 1 d . U . . .
C135 C 0.5327(4) 0.8729(6) 0.3364(3) 0.054(3) Uani 1 1 d . . . . .
C47 C 0.2011(6) 0.7809(10) 0.4241(6) 0.098(5) Uani 1 1 d . U . . .
H47 H 0.171772 0.804244 0.411707 0.117 Uiso 1 1 calc R . . . .
C36 C 0.3980(4) 0.8911(6) 0.5743(3) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.392221 0.917559 0.549308 0.066 Uiso 1 1 calc R . . . .
C112 C 0.5465(5) 0.6401(7) 0.6513(3) 0.071(3) Uani 1 1 d . . . . .
H112 H 0.521486 0.613199 0.651460 0.085 Uiso 1 1 calc R . . . .
C56 C 0.3760(5) 1.0748(7) 0.3099(4) 0.072(4) Uani 1 1 d . . . . .
C35 C 0.4047(6) 0.9286(7) 0.6100(5) 0.081(4) Uani 1 1 d . . . . .
H35 H 0.400782 0.980358 0.607960 0.097 Uiso 1 1 calc R . . . .
N4 N 0.6977(5) 1.1888(8) 0.6786(4) 0.107(3) Uani 1 1 d . U . . .
C66 C 0.2680(4) 0.9922(7) 0.3227(4) 0.067(3) Uani 1 1 d . U . . .
H66 H 0.293200 1.004731 0.349063 0.081 Uiso 1 1 calc R . . . .
C113 C 0.5824(6) 0.6626(9) 0.6890(4) 0.091(4) Uani 1 1 d . . . . .
H113 H 0.584478 0.644126 0.714861 0.110 Uiso 1 1 calc R . . . .
C80 C 0.4471(5) 0.4093(7) 0.3925(4) 0.072(3) Uani 1 1 d . . . . .
H80 H 0.448241 0.384937 0.416573 0.086 Uiso 1 1 calc R . . . .
N3 N 0.7449(6) 1.2127(7) 0.7618(5) 0.111(3) Uani 1 1 d . U . . .
C91 C 0.2240(5) 0.5671(11) 0.2881(5) 0.101(5) Uani 1 1 d . . . . .
H91 H 0.197726 0.542800 0.287251 0.121 Uiso 1 1 calc R . . . .
C133 C 0.6084(6) 0.9412(7) 0.3763(6) 0.089(4) Uani 1 1 d . . . . .
H133 H 0.614241 0.913108 0.400785 0.107 Uiso 1 1 calc R . . . .
C65 C 0.2764(5) 0.9480(7) 0.2925(4) 0.070(3) Uani 1 1 d . U . . .
C49 C 0.2493(6) 0.6689(9) 0.4476(5) 0.089(4) Uani 1 1 d . U . . .
H49 H 0.251213 0.617079 0.450432 0.107 Uiso 1 1 calc R . . . .
C149 C 0.5515(7) 1.2665(8) 0.4664(5) 0.098(5) Uani 1 1 d . U . . .
H149 H 0.546704 1.316598 0.458158 0.118 Uiso 1 1 calc R . . . .
C58 C 0.3791(4) 1.0737(6) 0.3801(3) 0.052(3) Uani 1 1 d . . . . .
C159 C 0.6016(4) 0.9913(7) 0.6044(3) 0.069(3) Uani 1 1 d . . . . .
H159 H 0.609439 0.973448 0.583364 0.083 Uiso 1 1 calc R . . . .
C132 C 0.6416(6) 0.9943(9) 0.3793(6) 0.105(5) Uani 1 1 d . . . . .
H132 H 0.668466 1.003599 0.405102 0.126 Uiso 1 1 calc R . . . .
C45 C 0.2405(5) 0.9006(8) 0.4306(5) 0.089(4) Uani 1 1 d . U . . .
H45 H 0.210908 0.923010 0.417344 0.107 Uiso 1 1 calc R . . . .
C92 C 0.2671(5) 0.5633(8) 0.3278(4) 0.073(4) Uani 1 1 d . . . . .
C99 C 0.5594(5) 0.4354(6) 0.5283(5) 0.088(4) Uani 1 1 d . U . . .
H99 H 0.560304 0.383527 0.526166 0.105 Uiso 1 1 calc R . . . .
C122 C 0.6626(5) 0.6773(8) 0.4148(5) 0.085(4) Uani 1 1 d . U . . .
H122 H 0.689058 0.647005 0.423323 0.102 Uiso 1 1 calc R . . . .
C48 C 0.2034(6) 0.7058(9) 0.4288(5) 0.096(4) Uani 1 1 d . U . . .
H48 H 0.175913 0.677753 0.420088 0.116 Uiso 1 1 calc R . . . .
C28 C 0.5977(8) 1.3298(10) 0.6904(7) 0.115(4) Uani 1 1 d . U . . .
C150 C 0.5176(6) 1.2269(7) 0.4722(5) 0.081(4) Uani 1 1 d . . . . .
H150 H 0.490557 1.252409 0.468560 0.097 Uiso 1 1 calc R . . . .
C4 C 0.8149(6) 1.1186(8) 0.8186(6) 0.112(4) Uani 1 1 d . U . . .
H4 H 0.837173 1.085992 0.838115 0.134 Uiso 1 1 calc R . . . .
C5 C 0.7966(6) 1.1016(8) 0.7740(6) 0.102(3) Uani 1 1 d . U . . .
C8 C 0.7541(7) 1.0754(10) 0.6854(7) 0.110(3) Uani 1 1 d . U . . .
C54 C 0.3836(5) 1.1904(6) 0.3497(4) 0.074(4) Uani 1 1 d . . . . .
H54 H 0.388381 1.241875 0.352896 0.089 Uiso 1 1 calc R . . . .
C3 C 0.8033(7) 1.1746(9) 0.8338(6) 0.122(5) Uani 1 1 d . U . . .
H3 H 0.819551 1.184741 0.863172 0.146 Uiso 1 1 calc R . . . .
C160 C 0.6349(7) 0.9874(9) 0.6469(5) 0.100(5) Uani 1 1 d . U . . .
H160 H 0.663953 0.964568 0.654648 0.120 Uiso 1 1 calc R . . . .
C114 C 0.6161(5) 0.7120(8) 0.6901(4) 0.088(5) Uani 1 1 d . . . . .
H114 H 0.637174 0.733533 0.716098 0.105 Uiso 1 1 calc R . . . .
C55 C 0.3772(6) 1.1585(7) 0.3104(5) 0.079(4) Uani 1 1 d . . . . .
C71 C 0.2437(5) 0.8754(7) 0.2260(4) 0.074(3) Uani 1 1 d . U . . .
H71 H 0.217837 0.859731 0.200940 0.089 Uiso 1 1 calc R . . . .
C9 C 0.7287(9) 1.0662(11) 0.6407(7) 0.131(5) Uani 1 1 d . U . . .
H9 H 0.735149 1.026473 0.626863 0.158 Uiso 1 1 calc R . . . .
C13 C 0.7605(7) 1.1488(8) 0.7446(5) 0.104(3) Uani 1 1 d . U . . .
C68 C 0.1842(10) 0.9937(13) 0.2741(8) 0.145(8) Uani 1 1 d . U . . .
H68 H 0.154173 1.008742 0.269241 0.173 Uiso 1 1 calc R . . . .
C22 C 0.5970(7) 1.4383(10) 0.6514(6) 0.114(4) Uani 1 1 d . U . . .
C67 C 0.2258(7) 1.0150(10) 0.3140(6) 0.115(6) Uani 1 1 d . U . . .
H67 H 0.221811 1.045782 0.333703 0.138 Uiso 1 1 calc R . . . .
C2 C 0.7637(7) 1.2248(9) 0.8054(6) 0.110(4) Uani 1 1 d . U . . .
C10 C 0.6902(9) 1.1232(11) 0.6150(7) 0.126(5) Uani 1 1 d . U . . .
H10 H 0.676894 1.122798 0.585015 0.151 Uiso 1 1 calc R . . . .
C70 C 0.2373(5) 0.9229(8) 0.2552(5) 0.086(4) Uani 1 1 d . U . . .
C90 C 0.2190(5) 0.6016(10) 0.2535(5) 0.093(4) Uani 1 1 d . U . . .
H90 H 0.190305 0.600339 0.228644 0.111 Uiso 1 1 calc R . . . .
C62 C 0.3726(6) 1.0436(8) 0.2709(4) 0.081(4) Uani 1 1 d . U . . .
H62 H 0.371072 0.991794 0.268083 0.097 Uiso 1 1 calc R . . . .
N1 N 0.6683(5) 1.3606(8) 0.6906(4) 0.104(3) Uani 1 1 d . U . . .
C142 C 0.6320(8) 1.0342(10) 0.3400(7) 0.118(6) Uani 1 1 d . . . . .
H142 H 0.653112 1.070147 0.339835 0.142 Uiso 1 1 calc R . . . .
C12 C 0.7373(7) 1.1378(9) 0.7034(6) 0.104(3) Uani 1 1 d . U . . .
C140 C 0.5581(7) 0.9700(6) 0.3032(5) 0.084(4) Uani 1 1 d . . . . .
C139 C 0.5170(6) 0.9591(6) 0.2649(4) 0.079(4) Uani 1 1 d . . . . .
H139 H 0.512405 0.986919 0.240674 0.095 Uiso 1 1 calc R . . . .
C6 C 0.8089(8) 1.0400(10) 0.7554(7) 0.124(5) Uani 1 1 d . U . . .
H6 H 0.831517 1.005343 0.772542 0.149 Uiso 1 1 calc R . . . .
C161 C 0.6235(7) 1.0201(10) 0.6791(5) 0.104(5) Uani 1 1 d . U . . .
H161 H 0.646407 1.021501 0.707749 0.125 Uiso 1 1 calc R . . . .
C19 C 0.5488(8) 1.3338(11) 0.6768(7) 0.117(4) Uani 1 1 d . U . . .
C141 C 0.5934(7) 1.0194(10) 0.3046(7) 0.118(6) Uani 1 1 d . . . . .
H141 H 0.589064 1.042700 0.279142 0.141 Uiso 1 1 calc R . . . .
C162 C 0.5774(7) 1.0504(9) 0.6679(5) 0.096(5) Uani 1 1 d . U . . .
H162 H 0.569120 1.067477 0.688881 0.115 Uiso 1 1 calc R . . . .
C25 C 0.6915(8) 1.4129(11) 0.6775(7) 0.122(5) Uani 1 1 d . U . . .
C1 C 0.7486(8) 1.2909(10) 0.8202(6) 0.131(6) Uani 1 1 d . U . . .
H1A H 0.764645 1.334221 0.817055 0.196 Uiso 1 1 calc GR . . . .
H1B H 0.755849 1.284876 0.850025 0.196 Uiso 1 1 calc GR . . . .
H1C H 0.715149 1.297381 0.803302 0.196 Uiso 1 1 calc GR . . . .
C21 C 0.5456(9) 1.4423(13) 0.6401(8) 0.148(7) Uani 1 1 d . U . . .
H21 H 0.527853 1.480122 0.621396 0.178 Uiso 1 1 calc R . . . .
C61 C 0.3714(6) 1.0853(9) 0.2372(6) 0.097(4) Uani 1 1 d . U . . .
H61 H 0.369348 1.062262 0.212429 0.116 Uiso 1 1 calc R . . . .
C69 C 0.1904(6) 0.9506(10) 0.2435(6) 0.108(5) Uani 1 1 d . U . . .
H69 H 0.165373 0.940115 0.216631 0.129 Uiso 1 1 calc R . . . .
C59 C 0.3802(8) 1.1974(9) 0.2782(6) 0.114(6) Uani 1 1 d . . . . .
H59 H 0.387351 1.248195 0.282046 0.137 Uiso 1 1 calc R . . . .
C23 C 0.6214(9) 1.4859(13) 0.6406(9) 0.149(6) Uani 1 1 d . U . . .
H23 H 0.606049 1.527300 0.623937 0.178 Uiso 1 1 calc R . . . .
C7 C 0.7860(8) 1.0331(10) 0.7106(7) 0.120(4) Uani 1 1 d . U . . .
H7 H 0.795186 0.993851 0.698414 0.145 Uiso 1 1 calc R . . . .
C24 C 0.6654(9) 1.4773(13) 0.6521(9) 0.151(6) Uani 1 1 d . U . . .
H24 H 0.681163 1.513139 0.644102 0.181 Uiso 1 1 calc R . . . .
C27 C 0.6201(7) 1.3758(10) 0.6790(6) 0.113(4) Uani 1 1 d . U . . .
C60 C 0.3734(7) 1.1654(9) 0.2414(6) 0.101(5) Uani 1 1 d . . . . .
H60 H 0.369773 1.195089 0.218100 0.122 Uiso 1 1 calc R . . . .
C18 C 0.5252(10) 1.2803(12) 0.6882(9) 0.144(6) Uani 1 1 d . U . . .
H18 H 0.492573 1.274942 0.674709 0.173 Uiso 1 1 calc R . . . .
C11 C 0.6745(6) 1.1758(10) 0.6353(5) 0.112(4) Uani 1 1 d D U . . .
C17 C 0.5573(10) 1.2323(12) 0.7243(10) 0.149(7) Uani 1 1 d . U . . .
H17 H 0.545762 1.209087 0.741553 0.179 Uiso 1 1 calc R . . . .
C16 C 0.6025(8) 1.2211(10) 0.7331(7) 0.116(4) Uani 1 1 d . U . . .
C125 C 0.5916(3) 0.6014(6) 0.3048(3) 0.106(5) Uani 1 1 d . U . . .
H125 H 0.593184 0.564423 0.286608 0.127 Uiso 1 1 calc R . . . .
C126 C 0.5501(3) 0.6451(5) 0.2916(3) 0.086(4) Uani 1 1 d G U . . .
H126 H 0.524452 0.636843 0.264824 0.103 Uiso 1 1 calc R . . . .
C127 C 0.5476(3) 0.7014(5) 0.3194(2) 0.075(3) Uani 1 1 d G U . . .
H127 H 0.520430 0.730051 0.310781 0.090 Uiso 1 1 calc R . . . .
C128 C 0.5868(2) 0.7141(5) 0.3603(2) 0.067(3) Uani 1 1 d G . . . .
C123 C 0.6283(3) 0.6704(6) 0.3734(3) 0.083(4) Uani 1 1 d G U . . .
C124 C 0.6307(3) 0.6141(6) 0.3456(3) 0.124(6) Uani 1 1 d G U . . .
H124 H 0.657953 0.585461 0.354230 0.149 Uiso 1 1 calc R . . . .
C101 C 0.6401(4) 0.4376(6) 0.5447(5) 0.121(6) Uani 1 1 d . U . . .
H101 H 0.641343 0.385670 0.546620 0.145 Uiso 1 1 calc R . . . .
C102 C 0.6803(4) 0.4787(6) 0.5495(5) 0.143(7) Uani 1 1 d G U . . .
H102 H 0.707986 0.453656 0.554515 0.172 Uiso 1 1 calc R . . . .
C103 C 0.6784(4) 0.5579(6) 0.5467(5) 0.112(5) Uani 1 1 d G U . . .
H103 H 0.704785 0.584884 0.549880 0.134 Uiso 1 1 calc R . . . .
C104 C 0.6363(3) 0.5961(5) 0.5391(4) 0.102(5) Uani 1 1 d G U . . .
H104 H 0.635002 0.648053 0.537218 0.122 Uiso 1 1 calc R . . . .
C105 C 0.5960(3) 0.5550(4) 0.5342(4) 0.066(3) Uani 1 1 d G U . . .
C100 C 0.5980(3) 0.4758(5) 0.5371(4) 0.098(5) Uani 1 1 d G U . . .
C14 C 0.6349(6) 1.2278(11) 0.6112(6) 0.125(5) Uani 1 1 d D U . . .
H14A H 0.622170 1.245426 0.629892 0.187 Uiso 1 1 calc GR . . . .
H14B H 0.610712 1.202014 0.587062 0.187 Uiso 1 1 calc GR . . . .
H14C H 0.646052 1.269522 0.601037 0.187 Uiso 1 1 calc GR . . . .
C26 C 0.7415(8) 1.3977(11) 0.6935(7) 0.131(6) Uani 1 1 d . U . . .
H26A H 0.750573 1.357313 0.713934 0.196 Uiso 1 1 calc GR . . . .
H26B H 0.759312 1.441682 0.707305 0.196 Uiso 1 1 calc GR . . . .
H26C H 0.747720 1.383991 0.669835 0.196 Uiso 1 1 calc GR . . . .
C20 C 0.5253(9) 1.4003(12) 0.6535(8) 0.144(7) Uani 1 1 d . U . . .
H20 H 0.494671 1.410896 0.648715 0.173 Uiso 1 1 calc R . . . .
C15 C 0.6313(8) 1.1652(9) 0.7643(6) 0.120(5) Uani 1 1 d . U . . .
H15C H 0.661679 1.162761 0.764840 0.181 Uiso 1 1 calc GR . . . .
H15D H 0.616140 1.117241 0.756328 0.181 Uiso 1 1 calc GR . . . .
H15E H 0.634998 1.178740 0.792427 0.181 Uiso 1 1 calc GR . . . .


_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
Ti2 O17 1.998(6) . ?
Ti2 O21 1.980(8) . ?
Ti2 O19 1.856(6) . ?
Ti2 O14 1.882(7) . ?
Ti2 O20 1.852(6) . ?
Ti2 O15 2.051(7) . ?
Ti1 O39 2.010(7) . ?
Ti1 O38 1.851(6) . ?
Ti1 O32 1.891(7) . ?
Ti1 O37 2.019(7) . ?
Ti1 O35 1.859(7) . ?
Ti1 O33 2.018(7) . ?
Ti3 O10 1.866(7) . ?
Ti3 O5 1.882(6) . ?
Ti3 O9 2.010(6) . ?
Ti3 O7 2.024(8) . ?
Ti3 O11 1.866(6) . ?
Ti3 O12 2.024(7) . ?
Ti4 O26 1.854(7) . ?
Ti4 O23 1.871(6) . ?
Ti4 O24 2.051(7) . ?
Ti4 O29 1.853(6) . ?
Ti4 O30 2.026(7) . ?
Ti4 O27 2.039(7) . ?
Cu1 N2 2.012(17) . ?
Cu1 N4 2.060(16) . ?
Cu1 N3 2.006(14) . ?
Cu1 N1 1.918(13) . ?
O26 C136 1.321(13) . ?
O17 C52 1.290(14) . ?
O10 C39 1.341(11) . ?
O31 C74 1.220(12) . ?
O8 C29 1.234(12) . ?
O21 C44 1.358(16) . ?
O19 C58 1.352(12) . ?
O39 C119 1.279(12) . ?
O38 C118 1.352(11) . ?
O5 C107 1.317(12) . ?
O32 C130 1.348(12) . ?
O9 C29 1.298(12) . ?
O14 C156 1.309(13) . ?
O23 C73 1.340(13) . ?
O20 C42 1.325(12) . ?
O24 C143 1.262(13) . ?
O29 C84 1.354(11) . ?
O37 C144 1.230(15) . ?
O35 C154 1.362(12) . ?
O15 C166 1.247(17) . ?
O7 C97 1.276(16) . ?
O40 C119 1.224(13) . ?
O30 C74 1.305(12) . ?
O33 C120 1.307(16) . ?
O11 C95 1.351(13) . ?
O12 C96 1.314(14) . ?
O18 C52 1.283(13) . ?
O27 C138 1.247(17) . ?
O36 C144 1.273(16) . ?
C166 C165 1.46(2) . ?
C166 O16 1.253(14) . ?
C165 C164 1.396(19) . ?
C165 C156 1.435(15) . ?
C109 C108 1.492(13) . ?
C109 C118 1.362(14) . ?
C109 C110 1.409(14) . ?
O6 C97 1.176(15) . ?
C108 C106 1.536(13) . ?
C106 C107 1.389(15) . ?
C106 C105 1.444(13) . ?
O34 C120 1.298(15) . ?
C42 C43 1.384(16) . ?
C42 C41 1.475(14) . ?
C136 C137 1.403(16) . ?
C136 C135 1.410(17) . ?
O25 C143 1.216(15) . ?
C83 C82 1.436(14) . ?
C83 C85 1.538(13) . ?
C83 C84 1.385(14) . ?
C37 C32 1.474(16) . ?
C37 C38 1.404(15) . ?
C37 C36 1.409(14) . ?
O13 C96 1.211(15) . ?
C43 C44 1.459(16) . ?
C43 C45 1.38(2) . ?
C39 C38 1.377(13) . ?
C39 C30 1.435(13) . ?
C131 C129 1.497(15) . ?
C131 C135 1.584(14) . ?
C151 C152 1.444(18) . ?
C151 C150 1.282(16) . ?
O22 C44 1.228(16) . ?
C76 C75 1.359(14) . ?
C76 C77 1.414(15) . ?
C157 C155 1.531(14) . ?
C157 C158 1.428(17) . ?
C157 C156 1.372(16) . ?
C144 C145 1.542(17) . ?
C152 C147 1.453(16) . ?
C152 C153 1.427(16) . ?
C107 C98 1.412(15) . ?
C73 C64 1.406(15) . ?
C73 C72 1.396(15) . ?
C31 C32 1.383(17) . ?
C31 C30 1.363(16) . ?
C155 C153 1.521(14) . ?
C41 C40 1.494(15) . ?
C41 C51 1.400(16) . ?
C88 C87 1.459(15) . ?
C88 C89 1.332(19) . ?
C81 C82 1.428(14) . ?
C81 C80 1.346(15) . ?
C74 C75 1.502(3) . ?
C82 C77 1.406(15) . ?
C119 C117 1.518(15) . ?
C116 C117 1.345(15) . ?
C116 C115 1.395(16) . ?
C63 C64 1.470(16) . ?
C63 C57 1.557(14) . ?
C118 C117 1.444(15) . ?
C96 C94 1.544(16) . ?
C53 C52 1.466(16) . ?
C53 C58 1.394(14) . ?
C53 C54 1.374(17) . ?
C121 C130 1.431(16) . ?
C121 C120 1.44(2) . ?
C121 C122 1.381(19) . ?
C130 C129 1.386(15) . ?
C110 C115 1.458(16) . ?
C110 C111 1.406(15) . ?
C64 C65 1.464(18) . ?
C86 C87 1.465(14) . ?
C86 C85 1.490(14) . ?
C86 C95 1.371(14) . ?
C32 C33 1.412(18) . ?
C38 C40 1.533(14) . ?
C129 C128 1.428(13) . ?
C50 C51 1.459(16) . ?
C50 C49 1.34(2) . ?
C87 C92 1.459(17) . ?
C115 C114 1.443(17) . ?
C154 C153 1.370(15) . ?
C154 C145 1.434(15) . ?
C29 C30 1.487(14) . ?
C147 C148 1.394(17) . ?
C147 C146 1.383(17) . ?
C164 C163 1.43(2) . ?
C72 C143 1.497(15) . ?
C72 C71 1.392(18) . ?
C75 C84 1.418(14) . ?
C77 C78 1.388(16) . ?
C148 C149 1.44(2) . ?
C97 C98 1.501(18) . ?
C158 C163 1.417(17) . ?
C158 C159 1.426(18) . ?
C34 C33 1.41(2) . ?
C34 C35 1.32(2) . ?
C93 C94 1.363(19) . ?
C93 C92 1.362(19) . ?
C137 C138 1.48(2) . ?
C137 C139 1.43(2) . ?
C163 C162 1.42(2) . ?
C57 C56 1.348(16) . ?
C57 C58 1.420(16) . ?
C51 C46 1.430(18) . ?
C145 C146 1.393(16) . ?
C94 C95 1.414(16) . ?
C79 C78 1.376(18) . ?
C79 C80 1.423(18) . ?
N2 C28 1.44(2) . ?
N2 C16 1.34(2) . ?
C138 O28 1.274(16) . ?
C111 C112 1.378(15) . ?
C89 C90 1.48(2) . ?
C98 C99 1.407(19) . ?
C134 C135 1.415(17) . ?
C134 C133 1.42(2) . ?
C134 C140 1.364(18) . ?
C46 C47 1.40(2) . ?
C46 C45 1.379(19) . ?
C47 C48 1.35(2) . ?
C36 C35 1.342(17) . ?
C112 C113 1.35(2) . ?
C56 C55 1.495(17) . ?
C56 C62 1.421(19) . ?
N4 C12 1.48(2) . ?
N4 C11 1.36(2) . ?
C66 C65 1.432(17) . ?
C66 C67 1.30(2) . ?
C113 C114 1.373(19) . ?
N3 C13 1.47(2) . ?
N3 C2 1.37(2) . ?
C91 C92 1.44(2) . ?
C91 C90 1.29(2) . ?
C133 C132 1.39(2) . ?
C65 C70 1.40(2) . ?
C49 C48 1.46(2) . ?
C149 C150 1.38(2) . ?
C159 C160 1.37(2) . ?
C132 C142 1.45(2) . ?
C99 C100 1.333(17) . ?
C122 C123 1.363(18) . ?
C28 C19 1.41(3) . ?
C28 C27 1.26(3) . ?
C4 C5 1.42(3) . ?
C4 C3 1.26(3) . ?
C5 C13 1.42(2) . ?
C5 C6 1.42(3) . ?
C8 C9 1.40(3) . ?
C8 C12 1.49(3) . ?
C8 C7 1.25(3) . ?
C54 C55 1.408(19) . ?
C3 C2 1.50(2) . ?
C160 C161 1.45(2) . ?
C55 C59 1.36(2) . ?
C71 C70 1.407(18) . ?
C9 C10 1.53(3) . ?
C13 C12 1.29(2) . ?
C68 C67 1.47(3) . ?
C68 C69 1.40(3) . ?
C22 C21 1.50(3) . ?
C22 C23 1.31(3) . ?
C22 C27 1.44(2) . ?
C2 C1 1.45(3) . ?
C10 C11 1.40(3) . ?
C70 C69 1.44(2) . ?
C62 C61 1.37(2) . ?
N1 C25 1.39(2) . ?
N1 C27 1.43(3) . ?
C142 C141 1.31(3) . ?
C140 C139 1.39(2) . ?
C140 C141 1.41(2) . ?
C6 C7 1.40(3) . ?
C161 C162 1.44(3) . ?
C19 C18 1.38(3) . ?
C19 C20 1.44(3) . ?
C25 C24 1.46(3) . ?
C25 C26 1.45(3) . ?
C21 C20 1.21(3) . ?
C61 C60 1.44(2) . ?
C59 C60 1.32(2) . ?
C23 C24 1.28(3) . ?
C18 C17 1.48(3) . ?
C11 C14 1.481(3) . ?
C17 C16 1.34(3) . ?
C16 C15 1.45(3) . ?
C125 C126 1.420(6) . ?
C125 C124 1.420(6) . ?
C126 C127 1.420(6) . ?
C127 C128 1.421(6) . ?
C128 C123 1.420(6) . ?
C123 C124 1.419(6) . ?
C101 C102 1.418(7) . ?
C101 C100 1.416(7) . ?
C102 C103 1.417(7) . ?
C103 C104 1.417(7) . ?
C104 C105 1.417(7) . ?
C105 C100 1.417(7) . ?

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
O17 Ti2 O15 85.1(3) . . ?
O21 Ti2 O17 84.1(3) . . ?
O21 Ti2 O15 84.2(3) . . ?
O19 Ti2 O17 84.6(3) . . ?
O19 Ti2 O21 96.2(3) . . ?
O19 Ti2 O14 95.4(3) . . ?
O19 Ti2 O15 169.6(3) . . ?
O14 Ti2 O17 93.3(3) . . ?
O14 Ti2 O21 167.8(3) . . ?
O14 Ti2 O15 83.7(3) . . ?
O20 Ti2 O17 169.7(3) . . ?
O20 Ti2 O21 85.6(3) . . ?
O20 Ti2 O19 95.7(3) . . ?
O20 Ti2 O14 96.9(3) . . ?
O20 Ti2 O15 94.6(3) . . ?
O39 Ti1 O37 84.7(3) . . ?
O39 Ti1 O33 83.3(3) . . ?
O38 Ti1 O39 85.7(3) . . ?
O38 Ti1 O32 95.4(3) . . ?
O38 Ti1 O37 170.2(3) . . ?
O38 Ti1 O35 92.9(3) . . ?
O38 Ti1 O33 95.5(3) . . ?
O32 Ti1 O39 167.7(3) . . ?
O32 Ti1 O37 94.3(3) . . ?
O32 Ti1 O33 84.5(3) . . ?
O35 Ti1 O39 95.3(3) . . ?
O35 Ti1 O32 96.9(3) . . ?
O35 Ti1 O37 86.4(3) . . ?
O35 Ti1 O33 171.3(3) . . ?
O33 Ti1 O37 85.0(3) . . ?
O10 Ti3 O5 94.2(3) . . ?
O10 Ti3 O9 83.9(3) . . ?
O10 Ti3 O7 167.5(3) . . ?
O10 Ti3 O12 96.5(3) . . ?
O5 Ti3 O9 96.2(3) . . ?
O5 Ti3 O7 85.1(3) . . ?
O5 Ti3 O12 169.3(3) . . ?
O9 Ti3 O7 83.7(3) . . ?
O9 Ti3 O12 83.8(3) . . ?
O7 Ti3 O12 84.3(3) . . ?
O11 Ti3 O10 94.3(3) . . ?
O11 Ti3 O5 95.6(3) . . ?
O11 Ti3 O9 168.2(3) . . ?
O11 Ti3 O7 98.2(3) . . ?
O11 Ti3 O12 84.8(3) . . ?
O26 Ti4 O23 94.0(3) . . ?
O26 Ti4 O24 168.5(3) . . ?
O26 Ti4 O30 97.3(3) . . ?
O26 Ti4 O27 84.8(3) . . ?
O23 Ti4 O24 84.7(3) . . ?
O23 Ti4 O30 168.6(3) . . ?
O23 Ti4 O27 94.9(3) . . ?
O29 Ti4 O26 94.5(3) . . ?
O29 Ti4 O23 96.3(3) . . ?
O29 Ti4 O24 97.0(3) . . ?
O29 Ti4 O30 84.2(3) . . ?
O29 Ti4 O27 168.7(3) . . ?
O30 Ti4 O24 84.0(3) . . ?
O30 Ti4 O27 84.7(3) . . ?
O27 Ti4 O24 84.0(3) . . ?
N2 Cu1 N4 117.9(6) . . ?
N3 Cu1 N2 126.6(6) . . ?
N3 Cu1 N4 80.3(6) . . ?
N1 Cu1 N2 83.3(6) . . ?
N1 Cu1 N4 111.4(6) . . ?
N1 Cu1 N3 139.8(6) . . ?
C136 O26 Ti4 136.4(6) . . ?
C52 O17 Ti2 132.6(6) . . ?
C39 O10 Ti3 137.9(5) . . ?
C44 O21 Ti2 132.4(7) . . ?
C58 O19 Ti2 138.5(6) . . ?
C119 O39 Ti1 131.8(6) . . ?
C118 O38 Ti1 137.4(6) . . ?
C107 O5 Ti3 136.7(6) . . ?
C130 O32 Ti1 137.8(6) . . ?
C29 O9 Ti3 134.2(6) . . ?
C156 O14 Ti2 138.3(6) . . ?
C73 O23 Ti4 136.1(6) . . ?
C42 O20 Ti2 136.5(6) . . ?
C143 O24 Ti4 130.7(6) . . ?
C84 O29 Ti4 137.6(5) . . ?
C144 O37 Ti1 134.1(7) . . ?
C154 O35 Ti1 136.4(6) . . ?
C166 O15 Ti2 133.4(8) . . ?
C97 O7 Ti3 133.4(7) . . ?
C74 O30 Ti4 134.7(5) . . ?
C120 O33 Ti1 133.2(7) . . ?
C95 O11 Ti3 137.1(6) . . ?
C96 O12 Ti3 135.6(6) . . ?
C138 O27 Ti4 132.5(8) . . ?
O15 C166 C165 120.5(9) . . ?
O15 C166 O16 119.4(14) . . ?
O16 C166 C165 119.8(13) . . ?
C164 C165 C166 118.3(9) . . ?
C164 C165 C156 118.8(11) . . ?
C156 C165 C166 122.8(11) . . ?
C118 C109 C108 119.9(8) . . ?
C118 C109 C110 118.7(8) . . ?
C110 C109 C108 121.4(8) . . ?
C109 C108 C106 114.1(8) . . ?
C107 C106 C108 120.1(8) . . ?
C107 C106 C105 116.1(7) . . ?
C105 C106 C108 123.8(8) . . ?
O20 C42 C43 122.1(9) . . ?
O20 C42 C41 117.3(8) . . ?
C43 C42 C41 120.6(9) . . ?
O26 C136 C137 121.9(12) . . ?
O26 C136 C135 117.9(8) . . ?
C137 C136 C135 119.8(11) . . ?
C82 C83 C85 120.7(8) . . ?
C84 C83 C82 118.5(8) . . ?
C84 C83 C85 120.7(8) . . ?
C38 C37 C32 118.4(9) . . ?
C38 C37 C36 125.6(9) . . ?
C36 C37 C32 115.9(9) . . ?
C42 C43 C44 123.5(11) . . ?
C45 C43 C42 117.9(11) . . ?
C45 C43 C44 118.6(11) . . ?
O10 C39 C38 119.4(7) . . ?
O10 C39 C30 117.9(8) . . ?
C38 C39 C30 122.7(8) . . ?
C129 C131 C135 113.7(8) . . ?
C150 C151 C152 121.8(13) . . ?
C75 C76 C77 121.8(8) . . ?
C158 C157 C155 122.2(9) . . ?
C156 C157 C155 118.0(9) . . ?
C156 C157 C158 119.5(9) . . ?
O37 C144 O36 124.9(11) . . ?
O37 C144 C145 121.0(9) . . ?
O36 C144 C145 114.1(11) . . ?
C151 C152 C147 115.5(9) . . ?
C153 C152 C151 124.9(11) . . ?
C153 C152 C147 119.7(11) . . ?
O5 C107 C106 118.2(8) . . ?
O5 C107 C98 119.2(10) . . ?
C106 C107 C98 122.4(10) . . ?
O23 C73 C64 114.8(9) . . ?
O23 C73 C72 121.7(8) . . ?
C72 C73 C64 123.4(9) . . ?
C30 C31 C32 123.9(10) . . ?
C153 C155 C157 116.3(8) . . ?
C42 C41 C40 117.9(9) . . ?
C51 C41 C42 117.2(9) . . ?
C51 C41 C40 124.8(9) . . ?
C89 C88 C87 119.2(11) . . ?
C80 C81 C82 121.8(9) . . ?
O31 C74 O30 120.6(7) . . ?
O31 C74 C75 120.0(9) . . ?
O30 C74 C75 119.2(8) . . ?
C81 C82 C83 122.7(8) . . ?
C77 C82 C83 120.8(9) . . ?
C77 C82 C81 116.5(8) . . ?
O39 C119 C117 120.1(8) . . ?
O40 C119 O39 120.2(9) . . ?
O40 C119 C117 119.7(9) . . ?
C117 C116 C115 121.7(9) . . ?
C64 C63 C57 112.9(9) . . ?
O38 C118 C109 120.2(8) . . ?
O38 C118 C117 118.2(8) . . ?
C109 C118 C117 121.6(8) . . ?
O12 C96 C94 117.3(9) . . ?
O13 C96 O12 122.3(10) . . ?
O13 C96 C94 120.1(11) . . ?
C58 C53 C52 123.0(9) . . ?
C54 C53 C52 119.3(9) . . ?
C54 C53 C58 117.7(10) . . ?
O17 C52 C53 121.3(8) . . ?
O18 C52 O17 121.0(9) . . ?
O18 C52 C53 117.6(10) . . ?
C130 C121 C120 124.6(11) . . ?
C122 C121 C130 114.8(13) . . ?
C122 C121 C120 120.4(12) . . ?
O21 C44 C43 118.8(10) . . ?
O22 C44 O21 118.9(11) . . ?
O22 C44 C43 122.3(13) . . ?
O32 C130 C121 118.3(10) . . ?
O32 C130 C129 117.9(8) . . ?
C129 C130 C121 123.8(10) . . ?
C109 C110 C115 119.9(9) . . ?
C111 C110 C109 123.5(8) . . ?
C111 C110 C115 116.5(9) . . ?
C73 C64 C63 121.3(9) . . ?
C73 C64 C65 115.0(10) . . ?
C65 C64 C63 123.7(9) . . ?
C87 C86 C85 120.0(8) . . ?
C95 C86 C87 117.4(9) . . ?
C95 C86 C85 122.6(8) . . ?
C31 C32 C37 118.3(10) . . ?
C31 C32 C33 122.6(11) . . ?
C33 C32 C37 119.0(11) . . ?
C37 C38 C40 121.5(9) . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 C40 118.8(8) . . ?
C116 C117 C119 117.5(9) . . ?
C116 C117 C118 119.6(9) . . ?
C118 C117 C119 122.9(8) . . ?
C130 C129 C131 119.9(9) . . ?
C130 C129 C128 117.2(8) . . ?
C128 C129 C131 122.8(9) . . ?
C41 C40 C38 115.5(9) . . ?
C49 C50 C51 122.0(14) . . ?
C88 C87 C86 122.0(9) . . ?
C88 C87 C92 119.9(9) . . ?
C92 C87 C86 118.1(9) . . ?
C116 C115 C110 118.3(9) . . ?
C116 C115 C114 123.3(10) . . ?
C114 C115 C110 118.4(10) . . ?
O35 C154 C153 117.3(9) . . ?
O35 C154 C145 120.1(9) . . ?
C153 C154 C145 122.5(9) . . ?
O8 C29 O9 121.0(9) . . ?
O8 C29 C30 120.1(9) . . ?
O9 C29 C30 118.9(8) . . ?
C148 C147 C152 121.5(12) . . ?
C146 C147 C152 118.4(9) . . ?
C146 C147 C148 119.6(11) . . ?
C165 C164 C163 120.6(10) . . ?
C39 C30 C29 123.8(8) . . ?
C31 C30 C39 117.0(9) . . ?
C31 C30 C29 119.2(8) . . ?
C73 C72 C143 120.7(10) . . ?
C71 C72 C73 120.3(10) . . ?
C71 C72 C143 118.9(10) . . ?
C76 C75 C74 118.2(9) . . ?
C76 C75 C84 120.0(7) . . ?
C84 C75 C74 121.7(9) . . ?
O33 C120 C121 120.7(10) . . ?
O34 C120 O33 119.4(12) . . ?
O34 C120 C121 119.9(13) . . ?
C82 C77 C76 118.0(9) . . ?
C78 C77 C76 121.4(9) . . ?
C78 C77 C82 120.6(10) . . ?
C152 C153 C155 120.2(9) . . ?
C154 C153 C152 118.7(10) . . ?
C154 C153 C155 121.0(9) . . ?
O24 C143 C72 119.9(9) . . ?
O25 C143 O24 121.2(9) . . ?
O25 C143 C72 118.3(10) . . ?
C147 C148 C149 117.7(12) . . ?
O7 C97 C98 117.0(10) . . ?
O6 C97 O7 120.7(12) . . ?
O6 C97 C98 122.1(14) . . ?
C86 C85 C83 115.0(7) . . ?
C163 C158 C157 119.8(10) . . ?
C163 C158 C159 117.8(10) . . ?
C159 C158 C157 122.4(9) . . ?
O14 C156 C165 119.2(10) . . ?
O14 C156 C157 119.2(9) . . ?
C157 C156 C165 121.5(10) . . ?
C35 C34 C33 119.4(11) . . ?
C92 C93 C94 119.8(12) . . ?
C136 C137 C138 121.1(13) . . ?
C136 C137 C139 117.6(13) . . ?
C139 C137 C138 121.2(11) . . ?
C158 C163 C164 119.0(11) . . ?
C162 C163 C164 117.4(12) . . ?
C162 C163 C158 122.7(14) . . ?
C56 C57 C63 123.3(10) . . ?
C56 C57 C58 119.9(10) . . ?
C58 C57 C63 116.7(9) . . ?
C41 C51 C50 121.9(11) . . ?
C41 C51 C46 122.3(10) . . ?
C46 C51 C50 115.7(11) . . ?
C154 C145 C144 121.3(9) . . ?
C146 C145 C144 120.9(9) . . ?
C146 C145 C154 117.7(10) . . ?
C93 C94 C96 115.7(11) . . ?
C93 C94 C95 121.9(11) . . ?
C95 C94 C96 122.3(10) . . ?
C147 C146 C145 122.5(10) . . ?
C78 C79 C80 117.1(10) . . ?
C28 N2 Cu1 107.9(12) . . ?
C16 N2 Cu1 131.6(13) . . ?
C16 N2 C28 120.4(18) . . ?
O27 C138 C137 122.1(11) . . ?
O27 C138 O28 120.0(13) . . ?
O28 C138 C137 117.8(14) . . ?
O11 C95 C86 117.0(9) . . ?
O11 C95 C94 121.5(9) . . ?
C86 C95 C94 121.5(9) . . ?
C112 C111 C110 122.6(10) . . ?
C34 C33 C32 119.7(12) . . ?
C88 C89 C90 121.7(12) . . ?
O29 C84 C83 118.2(8) . . ?
O29 C84 C75 121.2(7) . . ?
C83 C84 C75 120.6(9) . . ?
C107 C98 C97 124.7(11) . . ?
C99 C98 C107 119.2(11) . . ?
C99 C98 C97 116.1(10) . . ?
C79 C78 C77 122.4(10) . . ?
C135 C134 C133 122.6(10) . . ?
C140 C134 C135 120.9(12) . . ?
C140 C134 C133 116.5(12) . . ?
C47 C46 C51 121.3(12) . . ?
C45 C46 C51 116.0(11) . . ?
C45 C46 C47 122.7(13) . . ?
C136 C135 C131 117.8(9) . . ?
C136 C135 C134 120.2(9) . . ?
C134 C135 C131 122.0(10) . . ?
C48 C47 C46 121.4(15) . . ?
C35 C36 C37 121.2(10) . . ?
C113 C112 C111 120.2(12) . . ?
C57 C56 C55 121.0(10) . . ?
C57 C56 C62 125.6(11) . . ?
C62 C56 C55 113.0(10) . . ?
C34 C35 C36 124.5(12) . . ?
C12 N4 Cu1 111.7(11) . . ?
C11 N4 Cu1 132.6(12) . . ?
C11 N4 C12 115.7(15) . . ?
C67 C66 C65 121.1(13) . . ?
C112 C113 C114 121.6(11) . . ?
C81 C80 C79 121.5(10) . . ?
C13 N3 Cu1 114.2(10) . . ?
C2 N3 Cu1 123.8(14) . . ?
C2 N3 C13 120.9(14) . . ?
C90 C91 C92 125.1(14) . . ?
C132 C133 C134 124.1(14) . . ?
C66 C65 C64 120.1(11) . . ?
C70 C65 C64 121.4(11) . . ?
C70 C65 C66 118.1(12) . . ?
C50 C49 C48 120.1(14) . . ?
C150 C149 C148 118.7(12) . . ?
O19 C58 C53 119.1(9) . . ?
O19 C58 C57 119.0(9) . . ?
C53 C58 C57 121.4(9) . . ?
C160 C159 C158 123.1(13) . . ?
C133 C132 C142 116.0(17) . . ?
C46 C45 C43 125.8(13) . . ?
C93 C92 C87 120.7(11) . . ?
C93 C92 C91 123.6(12) . . ?
C91 C92 C87 115.2(12) . . ?
C100 C99 C98 120.2(9) . . ?
C123 C122 C121 125.5(12) . . ?
C47 C48 C49 119.4(14) . . ?
C19 C28 N2 118.2(18) . . ?
C27 C28 N2 117.9(19) . . ?
C27 C28 C19 123.8(18) . . ?
C151 C150 C149 124.6(14) . . ?
C3 C4 C5 124.9(16) . . ?
C13 C5 C4 117.3(18) . . ?
C6 C5 C4 127.0(16) . . ?
C6 C5 C13 115.7(17) . . ?
C9 C8 C12 114.6(18) . . ?
C7 C8 C9 126(2) . . ?
C7 C8 C12 119(2) . . ?
C53 C54 C55 125.1(10) . . ?
C4 C3 C2 121.2(18) . . ?
C159 C160 C161 117.9(17) . . ?
C113 C114 C115 119.6(11) . . ?
C54 C55 C56 114.0(10) . . ?
C59 C55 C56 121.0(12) . . ?
C59 C55 C54 124.1(13) . . ?
C72 C71 C70 119.6(12) . . ?
C8 C9 C10 119(2) . . ?
C5 C13 N3 118.5(16) . . ?
C12 C13 N3 116.1(16) . . ?
C12 C13 C5 125.3(19) . . ?
C69 C68 C67 119(2) . . ?
C23 C22 C21 127.4(18) . . ?
C23 C22 C27 120(2) . . ?
C27 C22 C21 112.2(19) . . ?
C66 C67 C68 122.2(15) . . ?
N3 C2 C3 116.7(18) . . ?
N3 C2 C1 118.1(15) . . ?
C1 C2 C3 124.7(17) . . ?
C11 C10 C9 121.8(18) . . ?
C65 C70 C71 120.1(13) . . ?
C65 C70 C69 121.5(13) . . ?
C71 C70 C69 118.0(14) . . ?
C91 C90 C89 118.8(13) . . ?
C61 C62 C56 124.2(13) . . ?
C25 N1 Cu1 132.1(13) . . ?
C25 N1 C27 116.3(14) . . ?
C27 N1 Cu1 111.4(11) . . ?
C141 C142 C132 119.6(15) . . ?
N4 C12 C8 126.1(16) . . ?
C13 C12 N4 117.5(18) . . ?
C13 C12 C8 116.4(17) . . ?
C134 C140 C139 119.3(13) . . ?
C134 C140 C141 119.9(17) . . ?
C139 C140 C141 120.6(14) . . ?
C140 C139 C137 122.1(11) . . ?
C7 C6 C5 117.7(18) . . ?
C162 C161 C160 121.6(16) . . ?
C28 C19 C20 116(2) . . ?
C18 C19 C28 122.1(19) . . ?
C18 C19 C20 121(2) . . ?
C142 C141 C140 123.4(17) . . ?
C163 C162 C161 116.6(14) . . ?
N1 C25 C24 119(2) . . ?
N1 C25 C26 113.6(14) . . ?
C26 C25 C24 127(2) . . ?
C20 C21 C22 125(2) . . ?
C62 C61 C60 118.0(15) . . ?
C68 C69 C70 117.2(18) . . ?
C60 C59 C55 122.2(15) . . ?
C24 C23 C22 122(2) . . ?
C8 C7 C6 125(2) . . ?
C23 C24 C25 122(2) . . ?
C28 C27 C22 122(2) . . ?
C28 C27 N1 118.3(16) . . ?
N1 C27 C22 119.6(18) . . ?
C59 C60 C61 120.5(15) . . ?
C19 C18 C17 113(2) . . ?
N4 C11 C10 122.3(16) . . ?
N4 C11 C14 114.5(17) . . ?
C10 C11 C14 122.8(18) . . ?
C16 C17 C18 122(2) . . ?
N2 C16 C17 120(2) . . ?
N2 C16 C15 119(2) . . ?
C17 C16 C15 121(2) . . ?
C124 C125 C126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C126 C127 C128 120.0 . . ?
C127 C128 C129 119.8(6) . . ?
C123 C128 C129 120.2(6) . . ?
C123 C128 C127 119.9 . . ?
C122 C123 C128 118.1(7) . . ?
C122 C123 C124 121.3(7) . . ?
C124 C123 C128 120.1 . . ?
C123 C124 C125 120.0 . . ?
C100 C101 C102 120.0 . . ?
C103 C102 C101 119.9 . . ?
C104 C103 C102 120.1 . . ?
C103 C104 C105 120.0 . . ?
C104 C105 C106 119.7(6) . . ?
C100 C105 C106 120.2(6) . . ?
C100 C105 C104 120.0 . . ?
C99 C100 C101 118.5(8) . . ?
C99 C100 C105 121.2(8) . . ?
C101 C100 C105 120.0 . . ?
C21 C20 C19 120(2) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.688 -0.010 5603 1692 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.671
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.613(11)
2 0.387(11)

# start Validation Reply Form
_vrf_THETM01_yk_sq               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT023_yk_sq               
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.50 Ang-1 
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT029_yk_sq               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.917 Why?  
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT090_yk_sq               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.89 Note  
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT109_yk_sq               
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check 
RESPONSE: The TWIN LAWs operation has been carried out to reduce the Flack 
value.
;
_vrf_PLAT341_yk_sq               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02034 Ang.  
RESPONSE: The crystal suffered from beam damage.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cgh16-40-6-100k_sq
_database_code_depnum_ccdc_archive 'CCDC 2107096'
loop_
_audit_author_name
_audit_author_address
'Guang-Hui Chen'
;Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C72 H48 Fe N6), 1(C138 H72 O36 Ti4), 10(C2 H3 N), 3(C24 H16 N2)'
_chemical_formula_sum            'C446 H294 Fe3 N34 O36 Ti4'
_chemical_formula_weight         7064.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Fe O N C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.3343 1.4243 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   40.7336(3)
_cell_length_b                   40.7336(3)
_cell_length_c                   81.0157(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     116413.8(17)
_cell_formula_units_Z            11.99988
_cell_measurement_reflns_used    71622
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      59.1850
_cell_measurement_theta_min      2.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             43944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -101
_diffrn_reflns_number            156225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  41.00   0.20    1.50    --   72.34 -38.00 150.00  175
  2  ω     99.00 141.00   0.20    1.50    --   72.34 103.00  85.00  210
  3  ω     80.00 145.00   0.20    1.50    --   72.34 125.00  60.00  325
  4  ω     -4.00  24.00   0.20    1.50    --   72.34 -22.00 121.00  140
  5  ω     43.00 103.00   0.20    1.50    --   72.34-108.00-108.00  300
  6  ω     12.00  39.00   0.20    1.50    --   72.34-108.00-108.00  135
  7  ω    -28.00  38.00   0.20    0.50    --   -1.41  88.00-168.00  330
  8  ω    -26.00  -1.00   0.20    1.50    --  -75.15  19.00 -60.00  125
  9  ω    -43.00 -18.00   0.20    1.50    --  -75.15  38.00  60.00  125
 10  ω    -36.00 -10.00   0.20    1.50    --  -75.15  38.00 150.00  130
 11  ω    -14.00  12.00   0.20    0.50    --   -1.41 -88.00  74.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0231432000
_diffrn_orient_matrix_UB_12      0.0131701000
_diffrn_orient_matrix_UB_13      0.0130785000
_diffrn_orient_matrix_UB_21      -0.0251168000
_diffrn_orient_matrix_UB_22      -0.0295908000
_diffrn_orient_matrix_UB_23      0.0089832000
_diffrn_orient_matrix_UB_31      0.0165063000
_diffrn_orient_matrix_UB_32      -0.0198138000
_diffrn_orient_matrix_UB_33      -0.0046993000
_diffrn_oxdiff_digest_frames     
;
019110ce0842d7d0ad09793198e9cadb4200031dde8
;
_diffrn_oxdiff_digest_hkl        
;
01186c5219378f081058917016042b86ab85b1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20850
_reflns_number_total             26453
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         26453
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3249
_refine_ls_wR_factor_ref         0.3480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C73, C76, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C46, O5, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C73) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C112) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C139) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C142) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H12L(0.33333) H12M(0.33333) H12N(0.33333)
5.a Riding coordinates:
 C126(H12L,H12M,H12N), C124(H12F,H12G,H12H), C122(H12C,H12D,H12E), C120(H12I,
 H12J,H12K)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C95(H95), C64(H64), C106(H106), C105(H105), C63(H63), C96(H96), C47(H47),
 C83(H83), C15(H15), C11(H11), C88(H88), C87(H87), C90(H90), C20(H20),
 C114(H114), C6(H6), C48(H48), C82(H82), C103(H103), C94(H94), C29(H29),
 C72(H72), C102(H102), C118(H118), C43(H43), C38(H38), C71(H71), C108(H108),
 C34(H34), C59(H59), C112(H112), C58(H58), C9(H9), C16(H16), C7(H7), C115(H115),
  C117(H117), C30(H30), C109(H109), C110(H110), C91(H91), C18(H18), C41(H41),
 C40(H40), C8(H8), C39(H39), C17(H17), C116(H116), C77(H77), C78(H78), C79(H79),
  C80(H80), C81(H81), C32(H32), C93(H93), C92(H92), C148(H148), C31(H31),
 C57(H57), C53(H53), C70(H70), C55(H55), C111(H111), C54(H54), C149(H149),
 C66(H66), C69(H69), C56(H56), C133(H133), C150(H150), C132(H132), C147(H147),
 C136(H136), C146(H146), C68(H68), C67(H67), C137(H137), C144(H144), C143(H143),
  C142(H142), C141(H141), C140(H140), C128(H128), C127(H127)
5.d Fitted hexagon refined as free rotating group:
 C76(C77,C78,C79,C80,C81), C139(C144,C143,C142,C141,C140)
;
_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
Fe1 Fe 0.54280(2) 0.51923(2) 0.67274(2) 0.04298(17) Uani 1 1 d . . . . .
Ti2 Ti 0.61091(2) 0.42342(2) 0.69492(2) 0.04349(18) Uani 1 1 d . . . . .
Ti1 Ti 0.666667 0.333333 0.78565(2) 0.0483(3) Uani 1 3 d S T P . .
O12 O 0.78581(6) 0.41571(6) 0.69294(3) 0.0429(5) Uani 1 1 d . . . . .
O9 O 0.65663(6) 0.42748(7) 0.68722(3) 0.0436(5) Uani 1 1 d . . . . .
O6 O 0.62459(7) 0.42263(7) 0.71701(3) 0.0441(5) Uani 1 1 d . . . . .
O11 O 0.85658(6) 0.43956(7) 0.69992(3) 0.0511(6) Uani 1 1 d . . . . .
O3 O 0.64730(7) 0.35897(7) 0.77367(3) 0.0474(5) Uani 1 1 d . . . . .
O8 O 0.60369(7) 0.43314(8) 0.67170(3) 0.0527(6) Uani 1 1 d . . . . .
O5 O 0.63256(8) 0.47870(7) 0.69887(3) 0.0541(6) Uani 1 1 d . U . . .
O2 O 0.62386(9) 0.32194(9) 0.80160(3) 0.0608(7) Uani 1 1 d . . . . .
O10 O 0.89517(7) 0.50082(8) 0.70378(4) 0.0632(7) Uani 1 1 d . . . . .
O7 O 0.60848(9) 0.44208(10) 0.64477(4) 0.0722(9) Uani 1 1 d . . . . .
N2 N 0.53640(8) 0.52881(8) 0.64950(4) 0.0432(6) Uani 1 1 d . . . . .
N6 N 0.56388(8) 0.57272(8) 0.67876(4) 0.0445(6) Uani 1 1 d . . . . .
O4 O 0.66307(11) 0.53618(8) 0.70935(4) 0.0751(9) Uani 1 1 d . U . . .
N1 N 0.59206(8) 0.52890(8) 0.66481(4) 0.0450(6) Uani 1 1 d . . . . .
N3 N 0.49094(8) 0.50517(8) 0.67863(4) 0.0443(6) Uani 1 1 d . . . . .
N4 N 0.51941(8) 0.46461(8) 0.66852(4) 0.0462(6) Uani 1 1 d . . . . .
N5 N 0.55548(9) 0.51569(8) 0.69583(4) 0.0474(7) Uani 1 1 d . . . . .
C3 C 0.79324(9) 0.45127(9) 0.69451(4) 0.0414(7) Uani 1 1 d . . . . .
C13 C 0.70718(9) 0.43039(9) 0.67200(4) 0.0428(7) Uani 1 1 d . . . . .
C4 C 0.76389(9) 0.45922(10) 0.69207(4) 0.0425(7) Uani 1 1 d . . . . .
C12 C 0.72481(9) 0.42706(9) 0.68794(4) 0.0415(7) Uani 1 1 d . . . . .
H12A H 0.707974 0.424431 0.696951 0.050 Uiso 1 1 calc R . . . .
H12B H 0.725961 0.403860 0.687486 0.050 Uiso 1 1 calc R . . . .
C84 C 0.59680(10) 0.61763(10) 0.70102(4) 0.0456(7) Uani 1 1 d . . . . .
C22 C 0.67304(10) 0.43019(9) 0.67262(4) 0.0433(7) Uani 1 1 d . . . . .
C5 C 0.77110(10) 0.49666(10) 0.69446(4) 0.0465(7) Uani 1 1 d . . . . .
O1 O 0.57586(12) 0.32145(13) 0.81406(4) 0.0904(12) Uani 1 1 d . . . . .
C36 C 0.65638(10) 0.43554(10) 0.74268(4) 0.0448(7) Uani 1 1 d . . . . .
C99 C 0.48111(10) 0.44498(10) 0.67095(4) 0.0450(7) Uani 1 1 d . . . . .
C100 C 0.46568(10) 0.46732(9) 0.67708(4) 0.0439(7) Uani 1 1 d . . . . .
C98 C 0.45778(11) 0.40604(10) 0.66814(5) 0.0475(8) Uani 1 1 d . . . . .
C85 C 0.57907(10) 0.58119(9) 0.69416(4) 0.0428(7) Uani 1 1 d . . . . .
C35 C 0.63671(10) 0.39340(10) 0.74593(4) 0.0443(7) Uani 1 1 d . . . . .
H35A H 0.655884 0.386361 0.747857 0.053 Uiso 1 1 calc R . . . .
H35B H 0.622880 0.380243 0.736067 0.053 Uiso 1 1 calc R . . . .
C14 C 0.72429(11) 0.43198(10) 0.65644(5) 0.0500(8) Uani 1 1 d . . . . .
C95 C 0.53501(11) 0.44455(11) 0.66326(5) 0.0524(8) Uani 1 1 d . . . . .
H95 H 0.561144 0.456887 0.661776 0.063 Uiso 1 1 calc R . . . .
C89 C 0.61664(11) 0.68725(11) 0.69688(5) 0.0535(8) Uani 1 1 d . . . . .
C45 C 0.64844(10) 0.44843(10) 0.72803(4) 0.0449(7) Uani 1 1 d . . . . .
C64 C 0.50782(10) 0.52990(10) 0.64212(5) 0.0480(8) Uani 1 1 d . . . . .
H64 H 0.486199 0.523553 0.648294 0.058 Uiso 1 1 calc R . . . .
C104 C 0.41358(10) 0.47509(10) 0.68616(4) 0.0473(8) Uani 1 1 d . . . . .
C101 C 0.42685(10) 0.45091(10) 0.68057(4) 0.0473(7) Uani 1 1 d . . . . .
C97 C 0.47545(11) 0.38614(10) 0.66143(5) 0.0477(8) Uani 1 1 d . . . . .
C106 C 0.47750(11) 0.52728(10) 0.68393(5) 0.0482(8) Uani 1 1 d . . . . .
H106 H 0.494272 0.553087 0.685239 0.058 Uiso 1 1 calc R . . . .
C105 C 0.43942(11) 0.51315(10) 0.68754(5) 0.0490(8) Uani 1 1 d . . . . .
H105 H 0.431261 0.529695 0.690951 0.059 Uiso 1 1 calc R . . . .
C26 C 0.61645(11) 0.36278(11) 0.77393(4) 0.0483(8) Uani 1 1 d . . . . .
C1 C 0.86300(9) 0.47378(10) 0.70102(5) 0.0486(8) Uani 1 1 d . . . . .
C27 C 0.60926(11) 0.37955(10) 0.76047(4) 0.0483(8) Uani 1 1 d . . . . .
C86 C 0.59893(10) 0.64766(10) 0.69110(5) 0.0473(8) Uani 1 1 d . . . . .
C75 C 0.57406(11) 0.54939(10) 0.70361(4) 0.0465(7) Uani 1 1 d . . . . .
C61 C 0.56771(10) 0.53757(10) 0.63997(4) 0.0471(8) Uani 1 1 d . . . . .
C23 C 0.62079(11) 0.43671(11) 0.65788(5) 0.0532(9) Uani 1 1 d . . . . .
C63 C 0.50841(11) 0.53979(11) 0.62601(5) 0.0552(9) Uani 1 1 d . . . . .
H63 H 0.487446 0.540003 0.621594 0.066 Uiso 1 1 calc R . . . .
C37 C 0.68438(12) 0.46254(11) 0.75355(5) 0.0538(8) Uani 1 1 d . . . . .
C96 C 0.51404(11) 0.40614(11) 0.65989(5) 0.0531(8) Uani 1 1 d . . . . .
H96 H 0.526592 0.393527 0.656480 0.064 Uiso 1 1 calc R . . . .
C47 C 0.61992(10) 0.52794(10) 0.67331(5) 0.0503(8) Uani 1 1 d . . . . .
H47 H 0.617186 0.523768 0.684640 0.060 Uiso 1 1 calc R . . . .
C83 C 0.60977(12) 0.62194(11) 0.71780(5) 0.0534(9) Uani 1 1 d . . . . .
H83 H 0.621474 0.645862 0.722616 0.064 Uiso 1 1 calc R . . . .
C15 C 0.75725(11) 0.42843(11) 0.65489(5) 0.0534(9) Uani 1 1 d . . . . .
H15 H 0.768489 0.425567 0.664357 0.064 Uiso 1 1 calc R . . . .
C11 C 0.83735(10) 0.51743(10) 0.70002(5) 0.0498(8) Uani 1 1 d . . . . .
H11 H 0.861805 0.536814 0.702339 0.060 Uiso 1 1 calc R . . . .
N12 N 0.43829(14) 0.55285(13) 0.64911(6) 0.0807(12) Uani 1 1 d . . . . .
C107 C 0.37280(11) 0.46159(11) 0.68963(5) 0.0558(9) Uani 1 1 d . . . . .
C2 C 0.83093(9) 0.48124(10) 0.69863(4) 0.0459(7) Uani 1 1 d . . . . .
C74 C 0.58753(13) 0.55437(12) 0.71987(5) 0.0573(10) Uani 1 1 d . . . . .
C21 C 0.65608(10) 0.43426(10) 0.65778(5) 0.0482(8) Uani 1 1 d . . . . .
C51 C 0.59737(10) 0.53637(10) 0.64849(5) 0.0474(8) Uani 1 1 d . . . . .
C113 C 0.45330(11) 0.34578(10) 0.65632(5) 0.0512(8) Uani 1 1 d . . . . .
C46 C 0.65302(12) 0.50219(10) 0.71033(5) 0.0544(9) Uani 1 1 d . U . . .
C88 C 0.56510(11) 0.60104(10) 0.66992(5) 0.0487(8) Uani 1 1 d . . . . .
H88 H 0.554294 0.595860 0.659451 0.058 Uiso 1 1 calc R . . . .
C44 C 0.66419(11) 0.48794(10) 0.72500(5) 0.0525(8) Uani 1 1 d . . . . .
C87 C 0.58198(11) 0.63794(10) 0.67586(5) 0.0511(8) Uani 1 1 d . . . . .
H87 H 0.581784 0.656605 0.669319 0.061 Uiso 1 1 calc R . . . .
C60 C 0.57044(11) 0.54745(12) 0.62355(5) 0.0563(9) Uani 1 1 d . . . . .
C90 C 0.65289(12) 0.70594(12) 0.70365(5) 0.0604(10) Uani 1 1 d . . . . .
H90 H 0.666120 0.692996 0.705038 0.073 Uiso 1 1 calc R . . . .
C25 C 0.59147(12) 0.34930(11) 0.78763(5) 0.0535(9) Uani 1 1 d . . . . .
C20 C 0.67294(13) 0.43630(12) 0.64315(5) 0.0573(9) Uani 1 1 d . . . . .
H20 H 0.661668 0.438523 0.633560 0.069 Uiso 1 1 calc R . . . .
C10 C 0.80853(11) 0.52662(11) 0.69808(5) 0.0530(8) Uani 1 1 d . . . . .
C114 C 0.42001(13) 0.33189(12) 0.64737(6) 0.0615(10) Uani 1 1 d . . . . .
H114 H 0.410613 0.347947 0.644897 0.074 Uiso 1 1 calc R . . . .
C6 C 0.74186(11) 0.50626(11) 0.69368(5) 0.0524(8) Uani 1 1 d . . . . .
H6 H 0.717181 0.487493 0.691265 0.063 Uiso 1 1 calc R . . . .
C19 C 0.70690(13) 0.43520(12) 0.64181(5) 0.0580(9) Uani 1 1 d . . . . .
C48 C 0.65272(11) 0.53300(11) 0.66566(5) 0.0556(9) Uani 1 1 d . . . . .
H48 H 0.671010 0.531385 0.671912 0.067 Uiso 1 1 calc R . . . .
C82 C 0.60527(14) 0.59174(12) 0.72678(5) 0.0590(10) Uani 1 1 d . . . . .
H82 H 0.613895 0.595433 0.737619 0.071 Uiso 1 1 calc R . . . .
C28 C 0.57558(12) 0.38147(12) 0.76025(5) 0.0557(9) Uani 1 1 d . . . . .
C49 C 0.65839(11) 0.54011(12) 0.64954(6) 0.0582(9) Uani 1 1 d . . . . .
C50 C 0.63050(10) 0.54281(11) 0.63998(5) 0.0511(8) Uani 1 1 d . . . . .
C103 C 0.41823(11) 0.38982(10) 0.67221(5) 0.0543(9) Uani 1 1 d . . . . .
H103 H 0.402169 0.363959 0.670645 0.065 Uiso 1 1 calc R . . . .
C94 C 0.59714(14) 0.70692(12) 0.69469(6) 0.0621(10) Uani 1 1 d . . . . .
H94 H 0.573053 0.694751 0.690027 0.074 Uiso 1 1 calc R . . . .
C29 C 0.56371(13) 0.39443(13) 0.74649(5) 0.0609(10) Uani 1 1 d . . . . .
H29 H 0.578973 0.402681 0.737130 0.073 Uiso 1 1 calc R . . . .
C72 C 0.56156(17) 0.48747(13) 0.72049(5) 0.0708(13) Uani 1 1 d . . . . .
H72 H 0.556720 0.465436 0.725979 0.085 Uiso 1 1 calc R . . . .
C102 C 0.40363(11) 0.41056(11) 0.67818(5) 0.0535(9) Uani 1 1 d . . . . .
H102 H 0.377994 0.398643 0.680829 0.064 Uiso 1 1 calc R . . . .
C118 C 0.46802(13) 0.32215(12) 0.65976(5) 0.0592(10) Uani 1 1 d . . . . .
H118 H 0.490632 0.331257 0.665551 0.071 Uiso 1 1 calc R . . . .
C43 C 0.68954(13) 0.51322(11) 0.73596(5) 0.0608(10) Uani 1 1 d . . . . .
H43 H 0.699432 0.538954 0.733976 0.073 Uiso 1 1 calc R . . . .
C24 C 0.59760(13) 0.33041(13) 0.80221(5) 0.0609(10) Uani 1 1 d . . . . .
C38 C 0.69785(13) 0.45201(13) 0.76756(5) 0.0602(10) Uani 1 1 d . . . . .
H38 H 0.687689 0.426458 0.770050 0.072 Uiso 1 1 calc R . . . .
C73 C 0.58103(14) 0.52164(13) 0.72870(5) 0.0635(9) Uani 1 1 d . U . . .
C71 C 0.54902(14) 0.48473(11) 0.70447(5) 0.0584(10) Uani 1 1 d . . . . .
H71 H 0.535807 0.461004 0.699510 0.070 Uiso 1 1 calc R . . . .
C42 C 0.70146(13) 0.50218(11) 0.75014(5) 0.0610(10) Uani 1 1 d . . . . .
C108 C 0.35580(13) 0.47904(15) 0.68138(6) 0.0676(12) Uani 1 1 d . . . . .
H108 H 0.369531 0.497619 0.673546 0.081 Uiso 1 1 calc R . . . .
C34 C 0.55971(14) 0.35300(15) 0.78762(5) 0.0677(11) Uani 1 1 d . . . . .
H34 H 0.543788 0.344922 0.796766 0.081 Uiso 1 1 calc R . . . .
C33 C 0.55088(14) 0.36848(15) 0.77427(6) 0.0683(12) Uani 1 1 d . . . . .
C59 C 0.60462(12) 0.55522(14) 0.61515(5) 0.0640(11) Uani 1 1 d . . . . .
H59 H 0.607583 0.562136 0.604080 0.077 Uiso 1 1 calc R . . . .
C112 C 0.35275(14) 0.43405(12) 0.70102(7) 0.0719(12) Uani 1 1 d . U . . .
H112 H 0.363528 0.421919 0.706693 0.086 Uiso 1 1 calc R . . . .
C58 C 0.63272(11) 0.55271(13) 0.62301(6) 0.0609(10) Uani 1 1 d . . . . .
H58 H 0.654249 0.557632 0.617065 0.073 Uiso 1 1 calc R . . . .
C9 C 0.81560(14) 0.56417(12) 0.70010(7) 0.0703(12) Uani 1 1 d . . . . .
H9 H 0.840206 0.583800 0.701940 0.084 Uiso 1 1 calc R . . . .
C16 C 0.77280(13) 0.42915(14) 0.63979(6) 0.0675(11) Uani 1 1 d . . . . .
H16 H 0.794310 0.426795 0.639043 0.081 Uiso 1 1 calc R . . . .
C62 C 0.53978(13) 0.54958(16) 0.61605(5) 0.0695(12) Uani 1 1 d . . . . .
C7 C 0.74946(14) 0.54228(13) 0.69640(7) 0.0725(13) Uani 1 1 d . . . . .
H7 H 0.729758 0.547603 0.696299 0.087 Uiso 1 1 calc R . . . .
C115 C 0.40043(14) 0.29471(14) 0.64204(7) 0.0734(13) Uani 1 1 d . . . . .
H115 H 0.378114 0.285915 0.636041 0.088 Uiso 1 1 calc R . . . .
N9 N 0.5847(2) 0.30744(15) 0.72849(7) 0.0941(15) Uani 1 1 d . . . . .
C117 C 0.44808(17) 0.28419(14) 0.65431(7) 0.0772(14) Uani 1 1 d . . . . .
H117 H 0.457601 0.268108 0.656505 0.093 Uiso 1 1 calc R . . . .
C30 C 0.53057(16) 0.39517(17) 0.74655(7) 0.0809(15) Uani 1 1 d . . . . .
H30 H 0.523599 0.403639 0.737247 0.097 Uiso 1 1 calc R . . . .
C52 C 0.69293(13) 0.54328(15) 0.64178(6) 0.0692(12) Uani 1 1 d . . . . .
C109 C 0.31849(15) 0.46906(19) 0.68469(8) 0.0858(17) Uani 1 1 d . U . . .
H109 H 0.307345 0.480904 0.679075 0.103 Uiso 1 1 calc R . . . .
C110 C 0.29845(16) 0.44225(17) 0.69603(9) 0.0900(17) Uani 1 1 d . U . . .
H110 H 0.273650 0.435932 0.698439 0.108 Uiso 1 1 calc R . . . .
N11 N 0.4769(2) 0.6076(2) 0.68523(7) 0.117(2) Uani 1 1 d . . . . .
C91 C 0.66935(16) 0.74330(14) 0.70831(7) 0.0764(13) Uani 1 1 d . . . . .
H91 H 0.693726 0.755780 0.712685 0.092 Uiso 1 1 calc R . . . .
C119 C 0.46761(16) 0.62158(17) 0.69466(7) 0.0778(13) Uani 1 1 d . . . . .
C18 C 0.72411(16) 0.43702(17) 0.62657(6) 0.0757(13) Uani 1 1 d . . . . .
H18 H 0.713767 0.440731 0.617003 0.091 Uiso 1 1 calc R . . . .
C41 C 0.72993(16) 0.52886(14) 0.76074(6) 0.0754(13) Uani 1 1 d . . . . .
H41 H 0.740812 0.554608 0.758484 0.090 Uiso 1 1 calc R . . . .
C40 C 0.74172(19) 0.51734(16) 0.77431(7) 0.0865(16) Uani 1 1 d . . . . .
H40 H 0.760272 0.535120 0.781252 0.104 Uiso 1 1 calc R . . . .
C8 C 0.78675(15) 0.57166(13) 0.69937(8) 0.0795(15) Uani 1 1 d . . . . .
H8 H 0.791621 0.596345 0.700839 0.095 Uiso 1 1 calc R . . . .
C126 C 0.666667 0.333333 0.64621(13) 0.075(2) Uani 1 3 d S T P . .
H12L H 0.653490 0.345810 0.642264 0.113 Uiso 0.3333 1 d R . . A -1
H12M H 0.692320 0.346510 0.642264 0.113 Uiso 0.3333 1 d R . . A -1
H12N H 0.654190 0.307680 0.642264 0.113 Uiso 0.3333 1 d R . . A -1
C39 C 0.72564(15) 0.47883(14) 0.77756(6) 0.0697(12) Uani 1 1 d . . . . .
H39 H 0.733841 0.471019 0.786675 0.084 Uiso 1 1 calc R . . . .
N10 N 0.666667 0.333333 0.67854(14) 0.109(3) Uani 1 3 d S T P . .
C17 C 0.75586(17) 0.43348(18) 0.62543(6) 0.0817(15) Uani 1 1 d . . . . .
H17 H 0.766190 0.433943 0.615134 0.098 Uiso 1 1 calc R . . . .
C116 C 0.41419(15) 0.27071(13) 0.64567(7) 0.0774(14) Uani 1 1 d . . . . .
H116 H 0.400818 0.245500 0.642338 0.093 Uiso 1 1 calc R . . . .
C76 C 0.59857(10) 0.52562(10) 0.74608(3) 0.0721(10) Uani 1 1 d . U . . .
C77 C 0.57488(10) 0.50357(10) 0.75880(5) 0.105(2) Uani 1 1 d G U . . .
H77 H 0.549239 0.487292 0.756780 0.125 Uiso 1 1 calc R . . . .
C78 C 0.58952(14) 0.50585(12) 0.77452(4) 0.104(2) Uani 1 1 d G U . . .
H78 H 0.573673 0.491092 0.783027 0.125 Uiso 1 1 calc R . . . .
C79 C 0.62785(14) 0.53018(13) 0.77753(4) 0.108(2) Uani 1 1 d G U . . .
H79 H 0.637647 0.531703 0.788056 0.130 Uiso 1 1 calc R . . . .
C80 C 0.65154(10) 0.55223(11) 0.76482(5) 0.0929(17) Uani 1 1 d G U . . .
H80 H 0.677187 0.568512 0.766838 0.111 Uiso 1 1 calc R . . . .
C81 C 0.63690(9) 0.54996(10) 0.74910(4) 0.0834(14) Uani 1 1 d G U . . .
H81 H 0.652753 0.564712 0.740590 0.100 Uiso 1 1 calc R . . . .
C32 C 0.51675(17) 0.37077(19) 0.77410(7) 0.0891(17) Uani 1 1 d . . . . .
H32 H 0.501381 0.363581 0.783428 0.107 Uiso 1 1 calc R . . . .
C93 C 0.61335(17) 0.74419(14) 0.69939(7) 0.0772(13) Uani 1 1 d . . . . .
H93 H 0.600288 0.757246 0.697850 0.093 Uiso 1 1 calc R . . . .
C92 C 0.64900(19) 0.76232(14) 0.70640(8) 0.0880(16) Uani 1 1 d . . . . .
H92 H 0.659548 0.787351 0.709866 0.106 Uiso 1 1 calc R . . . .
C121 C 0.41985(17) 0.56197(15) 0.65441(7) 0.0747(13) Uani 1 1 d . . . . .
C123 C 0.5548(2) 0.30096(18) 0.73282(7) 0.0843(15) Uani 1 1 d . . . . .
C148 C 0.64102(18) 0.64107(16) 0.64112(8) 0.0850(15) Uani 1 1 d . . . . .
H148 H 0.616002 0.635745 0.641346 0.102 Uiso 1 1 calc R . . . .
C124 C 0.5192(2) 0.29332(18) 0.73798(7) 0.0922(17) Uani 1 1 d . . . . .
H12F H 0.513063 0.310773 0.732765 0.138 Uiso 1 1 d R . . . .
H12G H 0.519553 0.296443 0.749745 0.138 Uiso 1 1 d R . . . .
H12H H 0.500333 0.267863 0.735135 0.138 Uiso 1 1 d R . . . .
C31 C 0.50664(18) 0.3832(2) 0.76061(8) 0.098(2) Uani 1 1 d . . . . .
H31 H 0.484167 0.383896 0.760553 0.117 Uiso 1 1 calc R . . . .
C57 C 0.69125(15) 0.52285(16) 0.62797(7) 0.0775(13) Uani 1 1 d . . . . .
H57 H 0.668003 0.507491 0.622894 0.093 Uiso 1 1 calc R . . . .
C53 C 0.72747(13) 0.56506(16) 0.64978(7) 0.0780(13) Uani 1 1 d . . . . .
H53 H 0.728723 0.577935 0.659454 0.094 Uiso 1 1 calc R . . . .
C70 C 0.51173(19) 0.5528(2) 0.58943(6) 0.0913(17) Uani 1 1 d . . . . .
H70 H 0.489892 0.531170 0.592961 0.110 Uiso 1 1 calc R . . . .
C55 C 0.75740(16) 0.5470(2) 0.62973(10) 0.0980(19) Uani 1 1 d . . . . .
H55 H 0.779351 0.548030 0.625820 0.118 Uiso 1 1 calc R . . . .
C111 C 0.31432(16) 0.42470(16) 0.70384(9) 0.0948(18) Uani 1 1 d . U . . .
H111 H 0.299835 0.405694 0.711388 0.114 Uiso 1 1 calc R . . . .
N7 N 0.82703(18) 0.6729(2) 0.64426(9) 0.122(2) Uani 1 1 d . . . . .
C54 C 0.75943(16) 0.56735(19) 0.64331(9) 0.0881(16) Uani 1 1 d . . . . .
H54 H 0.782794 0.582974 0.648245 0.106 Uiso 1 1 calc R . . . .
C65 C 0.54248(17) 0.5678(2) 0.59979(7) 0.0872(16) Uani 1 1 d . . . . .
C122 C 0.3942(2) 0.5746(2) 0.66185(9) 0.1034(19) Uani 1 1 d . . . . .
H12C H 0.381715 0.580577 0.653272 0.155 Uiso 1 1 d R . . . .
H12D H 0.408855 0.596627 0.668562 0.155 Uiso 1 1 d R . . . .
H12E H 0.375555 0.554497 0.668562 0.155 Uiso 1 1 d R . . . .
N8 N 0.86165(17) 0.6564(2) 0.61979(8) 0.1103(17) Uani 1 1 d . U . . .
C149 C 0.65583(17) 0.63269(17) 0.65485(9) 0.0911(17) Uani 1 1 d . . . . .
H149 H 0.641553 0.623780 0.664457 0.109 Uiso 1 1 calc R . . . .
C66 C 0.5743(2) 0.6026(2) 0.59505(7) 0.0922(17) Uani 1 1 d . . . . .
H66 H 0.595651 0.613941 0.601764 0.111 Uiso 1 1 calc R . . . .
C145 C 0.71310(17) 0.65351(17) 0.64018(8) 0.0891(16) Uani 1 1 d . . . . .
C69 C 0.5107(3) 0.5670(3) 0.57452(8) 0.112(2) Uani 1 1 d . . . . .
H69 H 0.490296 0.554148 0.567388 0.135 Uiso 1 1 calc R . . . .
C129 C 0.82264(19) 0.6159(2) 0.59161(8) 0.101(2) Uani 1 1 d . . . . .
C134 C 0.76951(17) 0.6498(2) 0.62754(8) 0.0947(18) Uani 1 1 d . . . . .
C56 C 0.72360(19) 0.5248(2) 0.62154(8) 0.0934(17) Uani 1 1 d . . . . .
H56 H 0.722654 0.511659 0.612009 0.112 Uiso 1 1 calc R . . . .
C138 C 0.80671(17) 0.65672(18) 0.62982(9) 0.0903(16) Uani 1 1 d . . . . .
C133 C 0.74979(17) 0.63010(19) 0.61318(9) 0.0939(17) Uani 1 1 d . . . . .
H133 H 0.724961 0.624648 0.611559 0.113 Uiso 1 1 calc R . . . .
C125 C 0.666667 0.333333 0.66366(18) 0.097(3) Uani 1 3 d S T P . .
C130 C 0.80371(18) 0.6265(2) 0.60341(8) 0.0971(19) Uani 1 1 d . . . . .
C150 C 0.69115(18) 0.63756(17) 0.65416(8) 0.0899(16) Uani 1 1 d . . . . .
H150 H 0.700659 0.630283 0.662994 0.108 Uiso 1 1 calc R . . . .
C131 C 0.82498(17) 0.6473(2) 0.61740(8) 0.0921(17) Uani 1 1 d . . . . .
C132 C 0.76641(18) 0.6191(2) 0.60186(8) 0.0945(17) Uani 1 1 d . . . . .
H132 H 0.752554 0.606122 0.592590 0.113 Uiso 1 1 calc R . . . .
C135 C 0.75317(18) 0.66070(18) 0.64037(9) 0.0934(17) Uani 1 1 d . . . . .
C147 C 0.6613(2) 0.6562(2) 0.62793(9) 0.1034(19) Uani 1 1 d . . . . .
H147 H 0.650913 0.662666 0.619143 0.124 Uiso 1 1 calc R . . . .
C120 C 0.4532(2) 0.6329(3) 0.70781(11) 0.133(3) Uani 1 1 d . . . . .
H12I H 0.439385 0.644113 0.703218 0.200 Uiso 1 1 d R . . . .
H12J H 0.436525 0.611493 0.714488 0.200 Uiso 1 1 d R . . . .
H12K H 0.473615 0.651233 0.714488 0.200 Uiso 1 1 d R . . . .
C136 C 0.77483(19) 0.6773(2) 0.65364(10) 0.104(2) Uani 1 1 d . . . . .
H136 H 0.765387 0.686097 0.661923 0.125 Uiso 1 1 calc R . . . .
C146 C 0.6984(2) 0.6629(2) 0.62677(10) 0.105(2) Uani 1 1 d . . . . .
H146 H 0.712773 0.673320 0.617281 0.126 Uiso 1 1 calc R . . . .
C68 C 0.5434(3) 0.6035(3) 0.57018(9) 0.120(3) Uani 1 1 d . . . . .
H68 H 0.543677 0.615536 0.560392 0.144 Uiso 1 1 calc R . . . .
C67 C 0.5736(2) 0.6197(2) 0.58071(9) 0.110(2) Uani 1 1 d . . . . .
H67 H 0.594414 0.643034 0.577988 0.132 Uiso 1 1 calc R . . . .
C137 C 0.8105(2) 0.6818(3) 0.65556(13) 0.126(3) Uani 1 1 d . . . . .
H137 H 0.823178 0.691754 0.665451 0.151 Uiso 1 1 calc R . . . .
C139 C 0.80567(14) 0.59740(16) 0.57628(5) 0.107(2) Uani 1 1 d . U . . .
C144 C 0.77176(15) 0.56307(17) 0.57600(6) 0.139(3) Uani 1 1 d G U . . .
H144 H 0.759077 0.552261 0.585814 0.167 Uiso 1 1 calc R . . . .
C143 C 0.75680(14) 0.54490(14) 0.56107(8) 0.147(3) Uani 1 1 d G U . . .
H143 H 0.734116 0.521932 0.560886 0.176 Uiso 1 1 calc R . . . .
C142 C 0.77576(16) 0.56105(16) 0.54641(6) 0.113(2) Uani 1 1 d G U . . .
H142 H 0.765753 0.548893 0.536415 0.135 Uiso 1 1 calc R . . . .
C141 C 0.80967(15) 0.59538(16) 0.54668(5) 0.117(2) Uani 1 1 d G . . . .
H141 H 0.822351 0.606185 0.536870 0.140 Uiso 1 1 calc R . . . .
C140 C 0.82462(12) 0.61355(13) 0.56161(6) 0.109(2) Uani 1 1 d G . . . .
H140 H 0.847312 0.636516 0.561797 0.130 Uiso 1 1 calc R . . . .
C128 C 0.8604(2) 0.6280(3) 0.59405(9) 0.120(2) Uani 1 1 d . U . . .
H128 H 0.873690 0.622279 0.586324 0.143 Uiso 1 1 calc R . . . .
C127 C 0.8788(2) 0.6489(3) 0.60823(11) 0.124(3) Uani 1 1 d . U . . .
H127 H 0.904597 0.657761 0.609369 0.148 Uiso 1 1 calc R . . . .


_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
Fe1 N2 1.966(3) . ?
Fe1 N6 1.963(3) . ?
Fe1 N1 1.950(3) . ?
Fe1 N3 1.952(3) . ?
Fe1 N4 1.963(3) . ?
Fe1 N5 1.965(3) . ?
Ti2 O12 1.887(2) 2_655 ?
Ti2 O9 1.891(2) . ?
Ti2 O6 1.880(2) . ?
Ti2 O11 1.981(2) 2_655 ?
Ti2 O8 1.974(3) . ?
Ti2 O5 1.992(3) . ?
Ti1 O3 1.865(3) 2_655 ?
Ti1 O3 1.865(3) . ?
Ti1 O3 1.865(3) 3_665 ?
Ti1 O2 2.029(3) 2_655 ?
Ti1 O2 2.029(3) . ?
Ti1 O2 2.029(3) 3_665 ?
O12 C3 1.330(4) . ?
O9 C22 1.336(4) . ?
O6 C45 1.350(4) . ?
O11 C1 1.287(4) . ?
O3 C26 1.341(4) . ?
O8 C23 1.288(5) . ?
O5 C46 1.294(5) . ?
O2 C24 1.279(5) . ?
O10 C1 1.240(4) . ?
O7 C23 1.240(5) . ?
N2 C64 1.329(4) . ?
N2 C61 1.377(5) . ?
N6 C85 1.358(4) . ?
N6 C88 1.337(4) . ?
O4 C46 1.234(5) . ?
N1 C47 1.344(4) . ?
N1 C51 1.350(5) . ?
N3 C100 1.366(4) . ?
N3 C106 1.337(4) . ?
N4 C99 1.366(5) . ?
N4 C95 1.332(5) . ?
N5 C75 1.347(5) . ?
N5 C71 1.348(5) . ?
C3 C4 1.400(5) . ?
C3 C2 1.444(5) . ?
C13 C12 1.517(5) . ?
C13 C22 1.387(5) . ?
C13 C14 1.426(5) . ?
C4 C12 1.509(4) . ?
C4 C5 1.415(5) . ?
C84 C85 1.400(5) . ?
C84 C86 1.430(5) . ?
C84 C83 1.437(5) . ?
C22 C21 1.437(5) . ?
C5 C10 1.428(5) . ?
C5 C6 1.429(5) . ?
O1 C24 1.231(5) . ?
C36 C35 1.510(5) . ?
C36 C45 1.400(5) . ?
C36 C37 1.425(5) . ?
C99 C100 1.429(5) . ?
C99 C98 1.401(5) . ?
C100 C101 1.404(5) . ?
C98 C97 1.433(5) . ?
C98 C103 1.441(5) . ?
C85 C75 1.429(4) . ?
C35 C27 1.525(5) . ?
C14 C15 1.426(5) . ?
C14 C19 1.420(6) . ?
C95 C96 1.384(6) . ?
C89 C86 1.476(5) . ?
C89 C90 1.392(6) . ?
C89 C94 1.393(6) . ?
C45 C44 1.425(5) . ?
C64 C63 1.362(6) . ?
C104 C101 1.414(5) . ?
C104 C105 1.375(5) . ?
C104 C107 1.492(5) . ?
C101 C102 1.442(5) . ?
C97 C96 1.367(6) . ?
C97 C113 1.485(5) . ?
C106 C105 1.389(5) . ?
C26 C27 1.394(5) . ?
C26 C25 1.417(5) . ?
C1 C2 1.494(5) . ?
C27 C28 1.413(5) . ?
C86 C87 1.373(5) . ?
C75 C74 1.403(5) . ?
C61 C51 1.413(5) . ?
C61 C60 1.378(5) . ?
C23 C21 1.490(5) . ?
C63 C62 1.390(6) . ?
C37 C38 1.417(6) . ?
C37 C42 1.429(6) . ?
C47 C48 1.391(6) . ?
C83 C82 1.360(5) . ?
C15 C16 1.371(6) . ?
C11 C2 1.367(5) . ?
C11 C10 1.408(5) . ?
N12 C121 1.080(7) . ?
C107 C108 1.387(7) . ?
C107 C112 1.364(7) . ?
C74 C82 1.433(6) . ?
C74 C73 1.416(6) . ?
C21 C20 1.351(6) . ?
C51 C50 1.418(5) . ?
C113 C114 1.385(6) . ?
C113 C118 1.393(5) . ?
C46 C44 1.490(5) . ?
C88 C87 1.389(5) . ?
C44 C43 1.361(6) . ?
C60 C59 1.436(6) . ?
C60 C62 1.430(6) . ?
C90 C91 1.374(6) . ?
C25 C24 1.498(6) . ?
C25 C34 1.375(6) . ?
C20 C19 1.411(6) . ?
C10 C9 1.417(6) . ?
C114 C115 1.381(6) . ?
C6 C7 1.358(6) . ?
C19 C18 1.403(6) . ?
C48 C49 1.333(6) . ?
C28 C29 1.418(6) . ?
C28 C33 1.432(5) . ?
C49 C50 1.424(5) . ?
C49 C52 1.486(6) . ?
C50 C58 1.423(6) . ?
C103 C102 1.343(5) . ?
C94 C93 1.372(7) . ?
C29 C30 1.365(6) . ?
C72 C73 1.380(7) . ?
C72 C71 1.379(6) . ?
C118 C117 1.410(6) . ?
C43 C42 1.406(6) . ?
C38 C39 1.376(6) . ?
C73 C76 1.550(5) . ?
C42 C41 1.415(7) . ?
C108 C109 1.389(7) . ?
C34 C33 1.387(7) . ?
C33 C32 1.439(7) . ?
C59 C58 1.357(6) . ?
C112 C111 1.432(7) . ?
C9 C8 1.355(7) . ?
C16 C17 1.408(7) . ?
C62 C65 1.488(7) . ?
C7 C8 1.407(7) . ?
C115 C116 1.380(7) . ?
N9 C123 1.164(9) . ?
C117 C116 1.393(8) . ?
C30 C31 1.418(7) . ?
C52 C57 1.376(8) . ?
C52 C53 1.392(7) . ?
C109 C110 1.346(10) . ?
C110 C111 1.338(10) . ?
N11 C119 1.125(7) . ?
C91 C92 1.398(8) . ?
C119 C120 1.401(9) . ?
C18 C17 1.374(8) . ?
C41 C40 1.373(8) . ?
C40 C39 1.390(7) . ?
C126 C125 1.413(17) . ?
N10 C125 1.206(15) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C32 C31 1.353(8) . ?
C93 C92 1.380(9) . ?
C121 C122 1.503(9) . ?
C123 C124 1.389(10) . ?
C148 C149 1.387(9) . ?
C148 C147 1.302(9) . ?
C57 C56 1.381(8) . ?
C53 C54 1.363(8) . ?
C70 C65 1.371(8) . ?
C70 C69 1.348(9) . ?
C55 C54 1.354(9) . ?
C55 C56 1.382(10) . ?
N7 C138 1.394(9) . ?
N7 C137 1.292(10) . ?
C65 C66 1.415(9) . ?
N8 C131 1.360(8) . ?
N8 C127 1.293(10) . ?
C149 C150 1.352(9) . ?
C66 C67 1.360(9) . ?
C145 C150 1.387(9) . ?
C145 C135 1.508(9) . ?
C145 C146 1.383(9) . ?
C69 C68 1.459(12) . ?
C129 C130 1.425(10) . ?
C129 C139 1.438(8) . ?
C129 C128 1.374(10) . ?
C134 C138 1.408(9) . ?
C134 C133 1.413(9) . ?
C134 C135 1.420(10) . ?
C138 C131 1.414(9) . ?
C133 C132 1.342(9) . ?
C130 C131 1.421(9) . ?
C130 C132 1.400(9) . ?
C135 C136 1.340(10) . ?
C147 C146 1.400(10) . ?
C136 C137 1.377(11) . ?
C68 C67 1.366(12) . ?
C139 C144 1.3900 . ?
C139 C140 1.3900 . ?
C144 C143 1.3900 . ?
C143 C142 1.3900 . ?
C142 C141 1.3900 . ?
C141 C140 1.3900 . ?
C128 C127 1.403(11) . ?

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 Fe1 N5 172.67(13) . . ?
N6 Fe1 N2 92.61(12) . . ?
N6 Fe1 N4 175.10(13) . . ?
N6 Fe1 N5 81.93(12) . . ?
N1 Fe1 N2 82.53(12) . . ?
N1 Fe1 N6 91.30(13) . . ?
N1 Fe1 N3 173.35(13) . . ?
N1 Fe1 N4 92.23(12) . . ?
N1 Fe1 N5 92.66(13) . . ?
N3 Fe1 N2 93.51(12) . . ?
N3 Fe1 N6 94.22(12) . . ?
N3 Fe1 N4 82.48(12) . . ?
N3 Fe1 N5 91.77(13) . . ?
N4 Fe1 N2 91.21(12) . . ?
N4 Fe1 N5 94.51(12) . . ?
O12 Ti2 O9 92.69(10) 2_655 . ?
O12 Ti2 O11 84.53(10) 2_655 2_655 ?
O12 Ti2 O8 95.31(11) 2_655 . ?
O12 Ti2 O5 171.70(11) 2_655 . ?
O9 Ti2 O11 172.29(12) . 2_655 ?
O9 Ti2 O8 84.69(11) . . ?
O9 Ti2 O5 95.41(11) . . ?
O6 Ti2 O12 93.78(10) . 2_655 ?
O6 Ti2 O9 91.63(10) . . ?
O6 Ti2 O11 95.73(11) . 2_655 ?
O6 Ti2 O8 170.34(12) . . ?
O6 Ti2 O5 84.18(11) . . ?
O11 Ti2 O5 87.66(11) 2_655 . ?
O8 Ti2 O11 88.40(11) . 2_655 ?
O8 Ti2 O5 87.27(11) . . ?
O3 Ti1 O3 95.38(10) 3_665 . ?
O3 Ti1 O3 95.38(10) 2_655 . ?
O3 Ti1 O3 95.37(10) 3_665 2_655 ?
O3 Ti1 O2 96.43(12) 3_665 2_655 ?
O3 Ti1 O2 168.17(12) 2_655 3_665 ?
O3 Ti1 O2 96.43(12) 2_655 . ?
O3 Ti1 O2 84.49(11) 2_655 2_655 ?
O3 Ti1 O2 96.42(12) . 3_665 ?
O3 Ti1 O2 168.16(12) . 2_655 ?
O3 Ti1 O2 84.48(11) . . ?
O3 Ti1 O2 84.49(11) 3_665 3_665 ?
O3 Ti1 O2 168.16(12) 3_665 . ?
O2 Ti1 O2 83.77(13) 2_655 . ?
O2 Ti1 O2 83.77(13) 2_655 3_665 ?
O2 Ti1 O2 83.77(13) 3_665 . ?
C3 O12 Ti2 137.3(2) . 3_665 ?
C22 O9 Ti2 136.8(2) . . ?
C45 O6 Ti2 136.1(2) . . ?
C1 O11 Ti2 136.6(2) . 3_665 ?
C26 O3 Ti1 137.7(2) . . ?
C23 O8 Ti2 136.4(2) . . ?
C46 O5 Ti2 135.1(2) . . ?
C24 O2 Ti1 134.6(3) . . ?
C64 N2 Fe1 130.0(3) . . ?
C64 N2 C61 116.9(3) . . ?
C61 N2 Fe1 113.0(2) . . ?
C85 N6 Fe1 113.7(2) . . ?
C88 N6 Fe1 129.2(3) . . ?
C88 N6 C85 117.2(3) . . ?
C47 N1 Fe1 128.6(3) . . ?
C47 N1 C51 117.7(3) . . ?
C51 N1 Fe1 113.6(2) . . ?
C100 N3 Fe1 113.7(2) . . ?
C106 N3 Fe1 128.9(3) . . ?
C106 N3 C100 117.3(3) . . ?
C99 N4 Fe1 113.8(2) . . ?
C95 N4 Fe1 129.9(3) . . ?
C95 N4 C99 116.3(3) . . ?
C75 N5 Fe1 113.9(2) . . ?
C75 N5 C71 117.2(3) . . ?
C71 N5 Fe1 128.9(3) . . ?
O12 C3 C4 118.9(3) . . ?
O12 C3 C2 120.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C22 C13 C12 119.1(3) . . ?
C22 C13 C14 119.9(3) . . ?
C14 C13 C12 121.0(3) . . ?
C3 C4 C12 118.9(3) . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 C12 121.7(3) . . ?
C4 C12 C13 116.9(3) . . ?
C85 C84 C86 117.5(3) . . ?
C85 C84 C83 117.9(3) . . ?
C86 C84 C83 124.5(3) . . ?
O9 C22 C13 119.4(3) . . ?
O9 C22 C21 120.1(3) . . ?
C13 C22 C21 120.5(3) . . ?
C4 C5 C10 120.5(3) . . ?
C4 C5 C6 122.5(3) . . ?
C10 C5 C6 117.1(3) . . ?
C45 C36 C35 118.9(3) . . ?
C45 C36 C37 118.7(3) . . ?
C37 C36 C35 122.3(3) . . ?
N4 C99 C100 114.5(3) . . ?
N4 C99 C98 124.7(3) . . ?
C98 C99 C100 120.8(3) . . ?
N3 C100 C99 115.3(3) . . ?
N3 C100 C101 123.5(3) . . ?
C101 C100 C99 121.1(3) . . ?
C99 C98 C97 117.0(3) . . ?
C99 C98 C103 116.8(3) . . ?
C97 C98 C103 126.2(3) . . ?
N6 C85 C84 124.2(3) . . ?
N6 C85 C75 114.9(3) . . ?
C84 C85 C75 120.8(3) . . ?
C36 C35 C27 115.4(3) . . ?
C13 C14 C15 122.5(3) . . ?
C19 C14 C13 119.1(4) . . ?
C19 C14 C15 118.3(3) . . ?
N4 C95 C96 122.9(4) . . ?
C90 C89 C86 121.9(4) . . ?
C90 C89 C94 119.3(4) . . ?
C94 C89 C86 118.7(4) . . ?
O6 C45 C36 118.7(3) . . ?
O6 C45 C44 120.5(3) . . ?
C36 C45 C44 120.8(3) . . ?
N2 C64 C63 123.7(4) . . ?
C101 C104 C107 123.1(3) . . ?
C105 C104 C101 117.9(3) . . ?
C105 C104 C107 118.9(3) . . ?
C100 C101 C104 117.7(3) . . ?
C100 C101 C102 117.2(3) . . ?
C104 C101 C102 125.1(3) . . ?
C98 C97 C113 122.2(3) . . ?
C96 C97 C98 116.8(3) . . ?
C96 C97 C113 121.0(3) . . ?
N3 C106 C105 122.5(3) . . ?
C104 C105 C106 121.1(3) . . ?
O3 C26 C27 118.9(3) . . ?
O3 C26 C25 120.0(3) . . ?
C27 C26 C25 121.1(3) . . ?
O11 C1 C2 119.1(3) . . ?
O10 C1 O11 121.8(3) . . ?
O10 C1 C2 119.1(3) . . ?
C26 C27 C35 119.4(3) . . ?
C26 C27 C28 119.0(3) . . ?
C28 C27 C35 121.5(3) . . ?
C84 C86 C89 123.0(3) . . ?
C87 C86 C84 116.9(3) . . ?
C87 C86 C89 120.1(3) . . ?
N5 C75 C85 115.2(3) . . ?
N5 C75 C74 124.5(3) . . ?
C74 C75 C85 120.3(3) . . ?
N2 C61 C51 114.5(3) . . ?
N2 C61 C60 123.1(3) . . ?
C60 C61 C51 122.4(4) . . ?
O8 C23 C21 118.9(3) . . ?
O7 C23 O8 121.4(4) . . ?
O7 C23 C21 119.7(4) . . ?
C64 C63 C62 121.2(4) . . ?
C36 C37 C42 120.1(4) . . ?
C38 C37 C36 122.9(4) . . ?
C38 C37 C42 116.9(4) . . ?
C97 C96 C95 122.1(3) . . ?
N1 C47 C48 122.0(4) . . ?
C82 C83 C84 121.4(4) . . ?
C16 C15 C14 121.6(4) . . ?
C2 C11 C10 122.9(3) . . ?
C108 C107 C104 118.0(4) . . ?
C112 C107 C104 121.9(4) . . ?
C112 C107 C108 120.0(4) . . ?
C3 C2 C1 121.8(3) . . ?
C11 C2 C3 118.7(3) . . ?
C11 C2 C1 119.6(3) . . ?
C75 C74 C82 118.3(3) . . ?
C75 C74 C73 117.6(4) . . ?
C73 C74 C82 124.1(4) . . ?
C22 C21 C23 122.6(3) . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 C23 118.6(3) . . ?
N1 C51 C61 116.3(3) . . ?
N1 C51 C50 123.3(3) . . ?
C61 C51 C50 120.5(3) . . ?
C114 C113 C97 121.8(3) . . ?
C114 C113 C118 119.6(4) . . ?
C118 C113 C97 118.4(4) . . ?
O5 C46 C44 119.6(3) . . ?
O4 C46 O5 120.9(4) . . ?
O4 C46 C44 119.5(4) . . ?
N6 C88 C87 122.2(3) . . ?
C45 C44 C46 121.6(3) . . ?
C43 C44 C45 119.0(4) . . ?
C43 C44 C46 119.3(3) . . ?
C86 C87 C88 121.9(3) . . ?
C61 C60 C59 116.7(4) . . ?
C61 C60 C62 118.9(4) . . ?
C62 C60 C59 124.4(4) . . ?
C91 C90 C89 120.7(4) . . ?
C26 C25 C24 123.0(4) . . ?
C34 C25 C26 119.3(4) . . ?
C34 C25 C24 117.7(4) . . ?
C21 C20 C19 122.8(4) . . ?
C11 C10 C5 118.1(3) . . ?
C11 C10 C9 121.9(4) . . ?
C9 C10 C5 120.0(4) . . ?
C115 C114 C113 121.5(4) . . ?
C7 C6 C5 121.2(4) . . ?
C20 C19 C14 118.7(3) . . ?
C18 C19 C14 118.7(4) . . ?
C18 C19 C20 122.6(4) . . ?
C49 C48 C47 121.2(4) . . ?
C83 C82 C74 121.4(4) . . ?
C27 C28 C29 123.5(3) . . ?
C27 C28 C33 119.5(4) . . ?
C29 C28 C33 117.0(4) . . ?
C48 C49 C50 119.4(4) . . ?
C48 C49 C52 119.2(4) . . ?
C50 C49 C52 121.4(4) . . ?
C51 C50 C49 116.3(4) . . ?
C51 C50 C58 116.2(3) . . ?
C58 C50 C49 127.4(4) . . ?
C102 C103 C98 122.6(3) . . ?
C93 C94 C89 120.2(5) . . ?
C30 C29 C28 122.0(4) . . ?
C71 C72 C73 122.5(4) . . ?
C103 C102 C101 121.4(4) . . ?
C113 C118 C117 119.0(4) . . ?
C44 C43 C42 123.0(4) . . ?
O2 C24 C25 119.0(3) . . ?
O1 C24 O2 121.7(4) . . ?
O1 C24 C25 119.2(4) . . ?
C39 C38 C37 121.4(4) . . ?
C74 C73 C76 120.0(4) . . ?
C72 C73 C74 116.7(4) . . ?
C72 C73 C76 123.1(4) . . ?
N5 C71 C72 121.5(4) . . ?
C43 C42 C37 117.9(4) . . ?
C43 C42 C41 122.1(4) . . ?
C41 C42 C37 120.0(4) . . ?
C107 C108 C109 120.7(6) . . ?
C25 C34 C33 121.5(4) . . ?
C28 C33 C32 119.4(4) . . ?
C34 C33 C28 119.5(4) . . ?
C34 C33 C32 121.0(4) . . ?
C58 C59 C60 121.5(4) . . ?
C107 C112 C111 116.9(5) . . ?
C59 C58 C50 122.5(4) . . ?
C8 C9 C10 120.5(4) . . ?
C15 C16 C17 119.3(5) . . ?
C63 C62 C60 116.2(4) . . ?
C63 C62 C65 119.0(4) . . ?
C60 C62 C65 123.8(4) . . ?
C6 C7 C8 120.8(4) . . ?
C116 C115 C114 119.6(4) . . ?
C116 C117 C118 120.2(4) . . ?
C29 C30 C31 120.8(5) . . ?
C57 C52 C49 122.2(4) . . ?
C57 C52 C53 119.5(5) . . ?
C53 C52 C49 118.0(5) . . ?
C110 C109 C108 120.0(6) . . ?
C111 C110 C109 119.8(5) . . ?
C90 C91 C92 119.2(5) . . ?
N11 C119 C120 170.0(8) . . ?
C17 C18 C19 121.7(5) . . ?
C40 C41 C42 121.0(5) . . ?
C41 C40 C39 119.3(5) . . ?
C9 C8 C7 120.3(4) . . ?
C38 C39 C40 121.4(5) . . ?
C18 C17 C16 120.2(4) . . ?
C115 C116 C117 120.1(4) . . ?
C77 C76 C73 118.1(3) . . ?
C77 C76 C81 120.0 . . ?
C81 C76 C73 121.9(3) . . ?
C76 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C80 C79 C78 120.0 . . ?
C79 C80 C81 120.0 . . ?
C80 C81 C76 120.0 . . ?
C31 C32 C33 121.1(4) . . ?
C94 C93 C92 120.1(5) . . ?
C93 C92 C91 120.4(5) . . ?
N12 C121 C122 179.8(7) . . ?
N9 C123 C124 179.9(8) . . ?
C147 C148 C149 121.6(6) . . ?
C32 C31 C30 119.5(5) . . ?
C52 C57 C56 120.9(6) . . ?
C54 C53 C52 119.4(6) . . ?
C69 C70 C65 125.0(7) . . ?
C54 C55 C56 121.8(6) . . ?
C110 C111 C112 122.6(6) . . ?
C137 N7 C138 117.3(7) . . ?
C55 C54 C53 120.4(6) . . ?
C70 C65 C62 119.8(6) . . ?
C70 C65 C66 117.1(6) . . ?
C66 C65 C62 122.8(5) . . ?
C127 N8 C131 118.8(7) . . ?
C150 C149 C148 119.5(6) . . ?
C67 C66 C65 120.2(6) . . ?
C150 C145 C135 117.7(6) . . ?
C146 C145 C150 120.3(6) . . ?
C146 C145 C135 122.0(6) . . ?
C70 C69 C68 116.4(7) . . ?
C130 C129 C139 123.2(6) . . ?
C128 C129 C130 118.2(7) . . ?
C128 C129 C139 118.1(6) . . ?
C138 C134 C133 118.1(7) . . ?
C138 C134 C135 117.9(6) . . ?
C133 C134 C135 123.9(6) . . ?
C57 C56 C55 117.8(6) . . ?
N7 C138 C134 121.9(7) . . ?
N7 C138 C131 117.2(6) . . ?
C134 C138 C131 120.8(6) . . ?
C132 C133 C134 120.9(6) . . ?
N10 C125 C126 180.0 . . ?
C131 C130 C129 117.1(6) . . ?
C132 C130 C129 124.7(6) . . ?
C132 C130 C131 118.2(6) . . ?
C149 C150 C145 119.5(6) . . ?
N8 C131 C138 118.7(6) . . ?
N8 C131 C130 122.4(7) . . ?
C138 C131 C130 118.8(6) . . ?
C133 C132 C130 122.8(7) . . ?
C134 C135 C145 124.3(6) . . ?
C136 C135 C145 118.8(6) . . ?
C136 C135 C134 116.9(6) . . ?
C148 C147 C146 121.0(7) . . ?
C135 C136 C137 122.8(7) . . ?
C145 C146 C147 117.9(7) . . ?
C67 C68 C69 119.0(7) . . ?
C66 C67 C68 122.0(8) . . ?
N7 C137 C136 123.1(8) . . ?
C144 C139 C129 121.1(5) . . ?
C144 C139 C140 120.0 . . ?
C140 C139 C129 118.9(5) . . ?
C139 C144 C143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C143 C142 C141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C141 C140 C139 120.0 . . ?
C129 C128 C127 119.9(7) . . ?
N8 C127 C128 123.3(8) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.053 0.000 0.031 39 6 ' '
2 0.667 0.333 0.083 3308 491 ' '
3 0.077 0.000 0.117 55 12 ' '
4 1.000 0.000 0.250 3270 487 ' '
5 0.333 -0.333 0.417 3293 491 ' '
6 0.014 0.000 0.383 55 13 ' '
7 0.018 0.000 0.500 39 6 ' '
8 0.667 0.333 0.583 3310 491 ' '
9 0.006 0.000 0.617 55 12 ' '
10 0.006 0.000 0.750 3258 482 ' '
11 0.333 -0.333 0.917 3293 490 ' '
12 0.014 0.000 0.883 55 12 ' '
13 0.079 0.010 0.485 7 5 ' '
14 0.930 0.010 0.985 7 5 ' '
15 0.760 0.023 0.148 6 -1 ' '
16 0.264 0.023 0.648 6 -1 ' '
17 0.836 0.045 0.069 19 -1 ' '
18 0.210 0.045 0.569 19 -1 ' '
19 0.644 0.070 0.481 6 -1 ' '
20 0.990 0.070 0.485 7 5 ' '
21 0.427 0.070 0.981 6 -1 ' '
22 0.079 0.070 0.985 7 5 ' '
23 0.010 0.079 0.015 7 5 ' '
24 0.070 0.079 0.515 7 5 ' '
25 0.404 0.093 0.185 7 -1 ' '
26 0.690 0.093 0.685 6 -1 ' '
27 0.621 0.123 0.402 19 -1 ' '
28 0.502 0.123 0.902 19 -1 ' '
29 0.210 0.164 0.069 19 -1 ' '
30 0.457 0.169 0.265 19 -1 ' '
31 0.954 0.164 0.569 19 -1 ' '
32 0.712 0.169 0.765 19 -1 ' '
33 0.164 0.210 0.431 19 -1 ' '
34 0.045 0.210 0.931 19 -1 ' '
35 0.263 0.240 0.148 6 -1 ' '
36 0.977 0.240 0.648 6 -1 ' '
37 0.657 0.255 0.319 7 5 ' '
38 0.598 0.255 0.819 7 5 ' '
39 0.240 0.263 0.352 6 -1 ' '
40 0.023 0.263 0.852 6 -1 ' '
41 0.588 0.265 0.348 7 5 ' '
42 0.676 0.265 0.848 7 5 ' '
43 0.831 0.288 0.265 19 -1 ' '
44 0.457 0.288 0.765 19 -1 ' '
45 0.667 0.333 0.216 56 13 ' '
46 0.667 0.333 0.716 56 13 ' '
47 0.667 0.334 0.333 36 6 ' '
48 0.667 0.333 0.451 56 13 ' '
49 0.667 0.334 0.833 36 6 ' '
50 0.667 0.333 0.951 57 13 ' '
51 0.907 0.310 0.186 6 -1 ' '
52 0.404 0.310 0.686 7 -1 ' '
53 0.736 0.324 0.348 7 5 ' '
54 0.587 0.324 0.848 7 5 ' '
55 0.597 0.343 0.318 7 5 ' '
56 0.746 0.343 0.818 7 5 ' '
57 0.427 0.356 0.481 6 -1 ' '
58 0.930 0.356 0.981 6 -1 ' '
59 0.502 0.379 0.402 19 -1 ' '
60 0.877 0.379 0.902 19 -1 ' '
61 0.093 0.404 0.314 7 -1 ' '
62 0.746 0.403 0.318 7 5 ' '
63 0.310 0.404 0.814 7 -1 ' '
64 0.657 0.403 0.818 7 5 ' '
65 0.676 0.413 0.348 7 5 ' '
66 0.736 0.413 0.848 7 5 ' '
67 0.356 0.427 0.019 6 -1 ' '
68 0.070 0.427 0.519 6 -1 ' '
69 0.169 0.457 0.235 19 -1 ' '
70 0.288 0.457 0.735 19 -1 ' '
71 0.379 0.502 0.098 19 -1 ' '
72 0.877 0.498 0.402 19 -1 ' '
73 0.123 0.502 0.598 19 -1 ' '
74 0.621 0.498 0.902 19 -1 ' '
75 0.712 0.543 0.265 19 -1 ' '
76 0.831 0.543 0.765 19 -1 ' '
77 0.930 0.573 0.481 6 -1 ' '
78 0.644 0.573 0.981 6 -1 ' '
79 0.265 0.588 0.152 7 5 ' '
80 0.324 0.588 0.652 7 5 ' '
81 0.690 0.596 0.185 6 -1 ' '
82 0.907 0.596 0.685 7 -2 ' '
83 0.343 0.598 0.181 7 5 ' '
84 0.255 0.598 0.681 7 5 ' '
85 0.123 0.621 0.098 19 -1 ' '
86 0.498 0.621 0.598 19 -1 ' '
87 0.333 0.667 0.049 56 13 ' '
88 0.333 0.667 0.549 56 13 ' '
89 0.334 0.668 0.167 36 6 ' '
90 0.333 0.667 0.284 56 13 ' '
91 0.334 0.668 0.667 36 6 ' '
92 0.333 0.667 0.784 56 13 ' '
93 0.070 0.644 0.019 6 -1 ' '
94 0.573 0.644 0.519 7 -1 ' '
95 0.254 0.657 0.182 7 5 ' '
96 0.403 0.657 0.682 7 5 ' '
97 0.413 0.676 0.152 7 5 ' '
98 0.264 0.676 0.652 7 5 ' '
99 0.596 0.690 0.314 7 -2 ' '
100 0.093 0.690 0.814 6 -1 ' '
101 0.543 0.712 0.235 19 -1 ' '
102 0.169 0.712 0.735 19 -1 ' '
103 0.977 0.737 0.148 6 -1 ' '
104 0.324 0.736 0.152 7 5 ' '
105 0.760 0.737 0.648 6 -1 ' '
106 0.413 0.736 0.652 7 5 ' '
107 0.403 0.746 0.182 7 5 ' '
108 0.343 0.746 0.682 7 5 ' '
109 0.023 0.760 0.352 6 -1 ' '
110 0.737 0.760 0.852 6 -1 ' '
111 0.955 0.790 0.069 19 -1 ' '
112 0.836 0.790 0.569 19 -1 ' '
113 0.288 0.831 0.235 19 -1 ' '
114 0.045 0.836 0.431 19 -1 ' '
115 0.543 0.831 0.735 19 -1 ' '
116 0.790 0.836 0.931 19 -1 ' '
117 0.498 0.876 0.098 19 -1 ' '
118 0.379 0.876 0.598 19 -1 ' '
119 0.310 0.907 0.314 7 -2 ' '
120 0.596 0.907 0.814 7 -2 ' '
121 0.930 0.921 0.485 7 5 ' '
122 0.990 0.921 0.985 7 5 ' '
123 0.573 0.930 0.019 6 -1 ' '
124 0.356 0.930 0.519 6 -1 ' '
125 0.921 0.930 0.015 7 5 ' '
126 0.010 0.930 0.515 7 5 ' '
127 0.790 0.954 0.431 19 -1 ' '
128 0.164 0.954 0.931 19 -1 ' '
129 0.737 0.977 0.352 6 -1 ' '
130 0.240 0.977 0.852 6 -1 ' '
131 0.070 0.990 0.015 7 5 ' '
132 0.921 0.990 0.515 7 5 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_fe-ti4l6_sq
_database_code_depnum_ccdc_archive 'CCDC 2107094'
loop_
_audit_author_name
_audit_author_address
'Guang-Hui Chen'
;Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H24 Fe N6), C138 H72 O36 Ti4, 5(C3 H7 N O), H2 O'
_chemical_formula_sum            'C225 H157 Fe2 N17 O42 Ti4'
_chemical_formula_weight         4073.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ti Fe o n c'
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'
Fe Fe -1.1336 3.1974 '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'
Ti Ti 0.2191 1.8069 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6307(5)
_cell_length_b                   19.9692(6)
_cell_length_c                   34.0458(9)
_cell_angle_alpha                99.561(2)
_cell_angle_beta                 98.330(2)
_cell_angle_gamma                108.172(3)
_cell_volume                     10980.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15414
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      66.3990
_cell_measurement_theta_min      2.3850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4204
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.382
_diffrn_reflns_theta_max         62.382
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -28.00   1.00    1.00    --  -41.54 -57.00  30.00   86
  2  ω   -112.00 -17.00   1.00    1.00    --  -41.54 -38.00 -90.00   95
  3  ω    -69.00  34.00   1.00    1.00    --  -41.54  77.00 150.00  103
  4  ω    128.00 154.00   1.00    2.50    --   90.62 125.00-180.00   26
  5  ω    112.00 154.00   1.00    2.50    --   90.62 125.00  90.00   42
  6  ω     92.00 118.00   1.00    2.50    --   90.62 -30.00-180.00   26
  7  ω    122.00 158.00   1.00    2.50    --   90.62 125.00 -90.00   36
  8  ω      8.00 106.00   1.00    2.50    --   90.62 -94.00 -60.00   98
  9  ω     37.00 126.00   1.00    2.50    --   90.62-144.00-107.00   89
 10  ω     27.00  99.00   1.00    2.50    --   90.62 -77.00   0.00   72
 11  ω    140.00 166.00   1.00    2.50    --   90.62  77.00-150.00   26
 12  ω     46.00  72.00   1.00    2.50    --   90.62 -30.00-180.00   26
 13  ω    114.00 140.00   1.00    2.50    --   90.62  77.00 -30.00   26
 14  ω     57.00 113.00   1.00    2.50    --   90.62-125.00 150.00   56
 15  ω     75.00 158.00   1.00    2.50    --   90.62  30.00  60.00   83
 16  ω      9.00  88.00   1.00    2.50    --   90.62 -94.00-120.00   79
 17  ω     63.00 167.00   1.00    2.50    --   90.62  30.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530743000
_diffrn_orient_matrix_UB_12      -0.0724637000
_diffrn_orient_matrix_UB_13      0.0072947000
_diffrn_orient_matrix_UB_21      -0.0238875000
_diffrn_orient_matrix_UB_22      -0.0319925000
_diffrn_orient_matrix_UB_23      -0.0462765000
_diffrn_orient_matrix_UB_31      0.0738936000
_diffrn_orient_matrix_UB_32      -0.0258680000
_diffrn_orient_matrix_UB_33      0.0028211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20925
_reflns_number_total             34861
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2620
_refine_ls_number_reflns         34861
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+1.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 O014
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C05U \\sim O01O: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C05W \\sim O01E: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O014: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N050) \\sim Ueq, Uanis(C08G) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C066) \\sim Ueq, Uanis(O03F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C06P) \\sim Ueq, Uanis(O01H) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N03A) \\sim Ueq, Uanis(C08J) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C072) \\sim Ueq, Uanis(C07P) \\sim Ueq, Uanis(C084) \\sim Ueq,
Uanis(C07V) \\sim Ueq, Uanis(C07L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C07N) \\sim Ueq, Uanis(C08A) \\sim Ueq, Uanis(C08F) \\sim Ueq,
Uanis(C08R) \\sim Ueq, Uanis(C08M) \\sim Ueq, Uanis(C080) \\sim Ueq,
Uanis(C07U) \\sim Ueq, Uanis(C076) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C07S, N03D, C081, C08E, O04N
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 N021, O015, C07I, C07R, C083
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C07M, O01I, N03A, C07X, C08J
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 O014
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C07N, C08A, C08F, C08R, C08M, C080, C07U, C076
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
5.a Riding coordinates:
 C07Q(H07,H,HA), O1(H1A,H1B)
5.b Secondary CH2 refined with riding coordinates:
 C02J(H02A,H02B), C02Y(H02C,H02D), C036(H03A,H03B), C03C(H03C,H03D), C03G(H03F,
 H03G), C051(H05A,H05B)
5.c Aromatic/amide H refined with riding coordinates:
 C027(H027), C029(H029), C02F(H02F), C02N(H02N), C02P(H02P), C02Q(H02Q),
 C02V(H02V), C033(H033), C034(H034), C035(H035), C037(H037), C03E(H03E),
 C03I(H03I), C03K(H03K), C03Q(H03Q), C03S(H03S), C03V(H03V), C040(H040),
 C042(H042), C047(H047), C04F(H04F), C04G(H04G), C04H(H04H), C04L(H04L),
 C04M(H04M), C04O(H04O), C04P(H04P), C04R(H04R), C04S(H04S), C04T(H04T),
 C04V(H04V), C04W(H04W), C04Z(H04Z), C052(H052), C053(H053), C054(H054),
 C055(H055), C056(H056), C057(H057), C059(H059), C05A(H05C), C05B(H05E),
 C05D(H05D), C05E(H05G), C05F(H05F), C05H(H05H), C05I(H05I), C05J(H05J),
 C05K(H05K), C05L(H05L), C05M(H05M), C05N(H05N), C05O(H05O), C05S(H05S),
 C05T(H05T), C05Y(H05Y), C05Z(H05Z), C060(H060), C061(H061), C062(H062),
 C064(H064), C065(H065), C069(H069), C06A(H06A), C06D(H06D), C06E(H06E),
 C06G(H06G), C06H(H06H), C06J(H06J), C06K(H06K), C06L(H06L), C06M(H06M),
 C06N(H06N), C06Q(H06Q), C06R(H06R), C06S(H06S), C06T(H06T), C06V(H06V),
 C06W(H06W), C06X(H06X), C06Y(H06Y), C06Z(H06Z), C070(H070), C071(H071),
 C073(H073), C075(H075), C076(H076), C078(H078), C079(H079), C07A(H07A),
 C07B(H07B), C07E(H07E), C07F(H07F), C07G(H07Y), C07I(H07I), C07J(H07J),
 C07K(H07K), C07L(H07L), C07M(H07M), C07N(H07N), C07O(H07O), C07P(H07P),
 C07S(H1AA), C07T(H07T), C07U(H07U), C07V(H07V), C07Y(H0AA), C07Z(H07Z),
 C082(H082), C084(H084), C08A(H08A), C08M(H08M), C08R(H08R)
5.d Idealised Me refined as rotating group:
 C07D(H07S,H07W,H07X), C07R(H07C,H07D,H07G), C07X(H07H,H07Q,H07R), C081(H08O,
 H08P,H08Q), C083(H08B,H08C,H08D), C089(H08H,H08I,H08J), C08E(H08S,H08T,H08U),
 C08G(H08K,H08L,H08N), C08J(H08E,H08F,H08G)
;
_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
Fe01 Fe 0.75664(4) 0.94792(4) 0.03281(2) 0.03518(18) Uani 1 1 d . . . . .
Fe02 Fe 0.18871(5) 0.70619(4) 0.59166(2) 0.04263(19) Uani 1 1 d . . . . .
Ti03 Ti 0.32727(5) 0.34465(4) 0.25676(3) 0.0388(2) Uani 1 1 d . . . . .
Ti04 Ti 0.21221(5) 0.74062(5) 0.35281(2) 0.0394(2) Uani 1 1 d . . . . .
Ti05 Ti 0.27180(5) 0.64076(5) 0.09484(3) 0.0423(2) Uani 1 1 d . . . . .
Ti06 Ti 0.70367(5) 0.78736(5) 0.30290(3) 0.0486(2) Uani 1 1 d . . . . .
O007 O 0.19983(17) 0.64273(16) 0.34152(9) 0.0351(7) Uani 1 1 d . . . . .
O008 O 0.28726(17) 0.37110(16) 0.21047(9) 0.0377(7) Uani 1 1 d . . . . .
O009 O 0.29062(18) 0.40319(16) 0.29178(9) 0.0376(7) Uani 1 1 d . . . . .
O00A O 0.20519(18) 0.74816(16) 0.29852(9) 0.0376(7) Uani 1 1 d . . . . .
O00B O 0.64891(17) 0.76918(17) 0.24920(10) 0.0406(8) Uani 1 1 d . . . . .
O00C O 0.21770(18) 0.65815(17) 0.13656(9) 0.0390(7) Uani 1 1 d . . . . .
O00D O 0.32592(18) 0.77081(16) 0.36569(9) 0.0392(7) Uani 1 1 d . . . . .
O00E O 0.43115(18) 0.41238(17) 0.26519(9) 0.0405(7) Uani 1 1 d . . . . .
O00F O 0.0922(2) 0.70680(18) 0.35061(10) 0.0453(8) Uani 1 1 d . . . . .
O00G O 0.62740(19) 0.81848(18) 0.32525(9) 0.0456(8) Uani 1 1 d . . . . .
O00H O 0.37524(19) 0.69779(18) 0.12492(9) 0.0421(8) Uani 1 1 d . . . . .
O00I O 0.27937(19) 0.55489(18) 0.10631(9) 0.0437(8) Uani 1 1 d . . . . .
O00J O 0.3487(2) 0.30212(17) 0.30521(10) 0.0461(8) Uani 1 1 d . . . . .
O00K O 0.2215(2) 0.25995(18) 0.24084(10) 0.0505(8) Uani 1 1 d . . . . .
O00L O 0.3091(2) 0.6098(2) 0.04347(9) 0.0519(9) Uani 1 1 d . . . . .
O00M O 0.2719(2) 0.7295(2) 0.07470(10) 0.0494(9) Uani 1 1 d . . . . .
O00N O 0.3741(2) 0.27601(17) 0.22831(10) 0.0491(8) Uani 1 1 d . . . . .
O00O O 0.1581(2) 0.59381(19) 0.05996(9) 0.0479(8) Uani 1 1 d . . . . .
O00P O 0.2216(2) 0.75269(19) 0.41330(9) 0.0483(8) Uani 1 1 d . . . . .
O00Q O 0.65970(18) 0.69155(18) 0.30808(10) 0.0499(9) Uani 1 1 d . . . . .
O00R O 0.2076(2) 0.84167(18) 0.36258(9) 0.0489(8) Uani 1 1 d . . . . .
O00S O 0.0299(2) 0.5734(2) 0.03519(10) 0.0535(9) Uani 1 1 d . . . . .
N00T N 0.7783(2) 0.86011(19) 0.01008(11) 0.0338(8) Uani 1 1 d . . . . .
O00U O 0.79687(19) 0.7748(2) 0.27868(13) 0.0590(10) Uani 1 1 d . . . . .
O00V O 0.30755(19) 0.8394(2) 0.06245(10) 0.0498(9) Uani 1 1 d . . . . .
N00W N 0.6385(2) 0.8957(2) 0.02505(11) 0.0354(9) Uani 1 1 d . . . . .
O00X O 0.7626(2) 0.8928(2) 0.30718(11) 0.0597(10) Uani 1 1 d . . . . .
O00Y O 0.4574(2) 0.2259(2) 0.20425(11) 0.0565(9) Uani 1 1 d . . . . .
O00Z O 0.7776(2) 0.80205(19) 0.35688(11) 0.0627(11) Uani 1 1 d . . . . .
O010 O 0.3530(2) 0.2745(2) 0.36521(11) 0.0595(10) Uani 1 1 d . . . . .
N011 N 0.2997(2) 0.7162(2) 0.58413(11) 0.0404(9) Uani 1 1 d . . . . .
N012 N 0.7391(2) 0.9551(2) -0.02431(11) 0.0357(9) Uani 1 1 d . . . . .
N013 N 0.8730(2) 1.0048(2) 0.04403(12) 0.0399(9) Uani 1 1 d . . . . .
O014 O 0.3631(3) 0.5545(2) -0.00110(11) 0.0704(12) Uani 1 1 d . U . . .
O015 O 0.0562(2) 0.8849(2) 0.05200(13) 0.0695(9) Uani 1 1 d . U . . .
N016 N 0.7814(2) 0.9374(2) 0.08911(11) 0.0375(9) Uani 1 1 d . . . . .
O018 O 0.7955(2) 1.0117(2) 0.31739(12) 0.0753(12) Uani 1 1 d . . . . .
N019 N 0.1384(2) 0.6526(2) 0.53474(11) 0.0444(10) Uani 1 1 d . . . . .
O01A O 0.2684(2) 0.7705(2) 0.47942(11) 0.0707(11) Uani 1 1 d . . . . .
O01B O 0.0972(2) 0.1850(2) 0.21093(12) 0.0704(11) Uani 1 1 d . . . . .
N01D N 0.7254(2) 1.0326(2) 0.05195(12) 0.0429(10) Uani 1 1 d . . . . .
O01E O -0.0344(2) 0.6373(2) 0.34934(14) 0.0744(12) Uani 1 1 d . U . . .
N01F N 0.0812(2) 0.7022(2) 0.60291(11) 0.0455(10) Uani 1 1 d . . . . .
N01G N 0.2448(2) 0.7500(2) 0.64863(11) 0.0446(10) Uani 1 1 d . . . . .
O01H O 0.8275(3) 0.7900(2) 0.41714(12) 0.0834(14) Uani 1 1 d . U . . .
O01I O 0.3944(2) 1.0189(3) 0.18149(12) 0.0719(10) Uani 1 1 d . U . . .
N01J N 0.1783(2) 0.6081(2) 0.59996(11) 0.0445(10) Uani 1 1 d . . . . .
O01K O 0.6779(3) 0.4124(2) 0.12817(12) 0.0785(13) Uani 1 1 d . . . . .
N01M N 0.1912(2) 0.8005(2) 0.58060(12) 0.0476(10) Uani 1 1 d . . . . .
O01O O 0.2051(3) 0.9485(2) 0.35555(12) 0.0830(14) Uani 1 1 d . U . . .
N01P N 0.6224(3) 0.5004(2) 0.14015(13) 0.0581(12) Uani 1 1 d . . . . .
C01Q C 0.1531(3) 0.5159(2) 0.31652(12) 0.0328(10) Uani 1 1 d . . . . .
C01R C 0.7663(3) 0.8452(2) -0.03136(14) 0.0340(10) Uani 1 1 d . . . . .
C01S C 0.2927(3) 0.4199(2) 0.33190(14) 0.0355(10) Uani 1 1 d . . . . .
C01T C 0.5962(3) 0.9407(3) 0.03521(13) 0.0337(10) Uani 1 1 d . . . . .
C01V C 0.1369(3) 0.5798(2) 0.32921(12) 0.0341(10) Uani 1 1 d . . . . .
C01W C 0.2699(3) 0.4785(2) 0.34719(13) 0.0333(10) Uani 1 1 d . . . . .
C01Y C 0.6427(3) 1.0144(3) 0.04972(13) 0.0362(11) Uani 1 1 d . . . . .
C01Z C 0.3151(3) 0.3765(2) 0.35780(14) 0.0376(11) Uani 1 1 d . . . . .
C020 C 0.1993(3) 0.8328(2) 0.21129(14) 0.0378(11) Uani 1 1 d . . . . .
N021 N -0.0028(3) 0.7996(3) 0.08501(15) 0.0630(10) Uani 1 1 d . U . . .
C023 C 0.0455(3) 0.6517(2) 0.18547(14) 0.0383(11) Uani 1 1 d . . . . .
C024 C 0.2738(3) 0.4969(2) 0.38964(13) 0.0351(10) Uani 1 1 d . . . . .
C025 C 0.0739(3) 0.6121(3) 0.10692(13) 0.0376(11) Uani 1 1 d . . . . .
C026 C 0.5996(3) 0.7337(2) 0.17807(14) 0.0366(11) Uani 1 1 d . . . . .
C027 C 0.8007(2) 0.8130(2) 0.02883(14) 0.0359(10) Uani 1 1 d . . . . .
H027 H 0.810503 0.822248 0.057124 0.043 Uiso 1 1 calc R . . . .
C028 C 0.2019(3) 0.7805(2) 0.23511(13) 0.0336(10) Uani 1 1 d . . . . .
C029 C 0.0980(3) 0.3838(3) 0.28513(14) 0.0390(11) Uani 1 1 d . . . . .
H029 H 0.150050 0.383783 0.283182 0.047 Uiso 1 1 calc R . . . .
C02A C 0.4658(3) 0.8059(2) 0.39375(13) 0.0387(11) Uani 1 1 d . . . . .
C02B C 0.0870(3) 0.4499(2) 0.30212(13) 0.0361(10) Uani 1 1 d . . . . .
C02C C 0.7432(3) 0.8964(2) -0.05055(14) 0.0354(10) Uani 1 1 d . . . . .
C02D C 0.3553(3) 0.7347(2) 0.62090(14) 0.0398(11) Uani 1 1 d . . . . .
C02E C 0.3213(3) 0.7941(3) 0.08143(14) 0.0424(12) Uani 1 1 d . . . . .
C02F C 0.7964(3) 0.7359(3) -0.03389(15) 0.0414(11) Uani 1 1 d . . . . .
H02F H 0.801525 0.694135 -0.048230 0.050 Uiso 1 1 calc R . . . .
C02G C 0.7745(3) 0.7844(2) -0.05509(13) 0.0344(10) Uani 1 1 d . . . . .
C02H C 0.2197(3) 0.3472(3) 0.18093(14) 0.0411(11) Uani 1 1 d . . . . .
C02I C 0.1400(3) 0.6439(2) 0.14122(14) 0.0357(11) Uani 1 1 d . . . . .
C02J C 0.1990(3) 0.7054(2) 0.21508(13) 0.0371(10) Uani 1 1 d . . . . .
H02A H 0.248824 0.709909 0.205116 0.045 Uiso 1 1 calc R . . . .
H02B H 0.197680 0.676803 0.235563 0.045 Uiso 1 1 calc R . . . .
C02K C 0.1271(3) 0.6655(2) 0.18030(13) 0.0356(10) Uani 1 1 d . . . . .
C02L C 0.3857(3) 0.7874(2) 0.39873(13) 0.0385(11) Uani 1 1 d . . . . .
C02M C 0.5113(3) 0.9155(3) 0.03133(13) 0.0382(11) Uani 1 1 d . . . . .
C02N C 0.6089(3) 0.8970(3) 0.20945(14) 0.0424(12) Uani 1 1 d . . . . .
H02N H 0.621339 0.867299 0.225825 0.051 Uiso 1 1 calc R . . . .
C02O C 0.0859(3) 0.5917(3) 0.06497(14) 0.0386(11) Uani 1 1 d . . . . .
C02P C 0.5951(3) 0.8258(3) 0.01060(14) 0.0404(11) Uani 1 1 d . . . . .
H02P H 0.622884 0.794569 0.003360 0.049 Uiso 1 1 calc R . . . .
C02Q C 0.4680(3) 0.8417(3) 0.01607(13) 0.0398(11) Uani 1 1 d . . . . .
H02Q H 0.411576 0.823559 0.013044 0.048 Uiso 1 1 calc R . . . .
C02R C 0.9122(3) 1.0076(2) 0.08253(15) 0.0414(11) Uani 1 1 d . . . . .
C02S C 0.5416(3) 0.8667(3) 0.17576(13) 0.0374(11) Uani 1 1 d . . . . .
C02T C -0.0211(3) 0.6215(3) 0.15100(14) 0.0401(11) Uani 1 1 d . . . . .
C02U C 0.4209(3) 0.7673(3) 0.13429(13) 0.0378(11) Uani 1 1 d . . . . .
C02V C 0.3924(3) 0.3714(3) 0.13446(15) 0.0430(12) Uani 1 1 d . . . . .
H02V H 0.372513 0.369970 0.158290 0.052 Uiso 1 1 calc R . . . .
C02W C 0.7281(3) 0.8866(3) -0.09255(14) 0.0382(11) Uani 1 1 d . . . . .
O02X O -0.1022(4) 0.3160(3) 0.16735(17) 0.0934(15) Uani 1 1 d . . . . .
C02Y C 0.5175(3) 0.7367(3) 0.18447(13) 0.0358(11) Uani 1 1 d . . . . .
H02C H 0.519365 0.748575 0.213480 0.043 Uiso 1 1 calc R . . . .
H02D H 0.476377 0.689262 0.173228 0.043 Uiso 1 1 calc R . . . .
C02Z C 0.2045(3) 0.7979(2) 0.27664(14) 0.0357(10) Uani 1 1 d . . . . .
C030 C 0.5041(3) 0.4144(3) 0.25767(14) 0.0421(12) Uani 1 1 d . . . . .
C031 C 0.0063(3) 0.4475(3) 0.30356(13) 0.0380(11) Uani 1 1 d . . . . .
C032 C 0.6049(3) 1.0653(3) 0.06200(14) 0.0428(12) Uani 1 1 d . . . . .
C033 C 0.2009(3) 0.8209(3) 0.16929(14) 0.0417(11) Uani 1 1 d . . . . .
H033 H 0.207940 0.778859 0.156668 0.050 Uiso 1 1 calc R . . . .
C034 C 0.7328(3) 0.9032(3) 0.11152(15) 0.0426(12) Uani 1 1 d . . . . .
H034 H 0.677474 0.880217 0.100129 0.051 Uiso 1 1 calc R . . . .
C035 C 0.5184(3) 1.0382(3) 0.05804(14) 0.0446(13) Uani 1 1 d . . . . .
H035 H 0.492155 1.070483 0.065852 0.053 Uiso 1 1 calc R . . . .
C036 C 0.4831(3) 0.8049(2) 0.35119(13) 0.0405(11) Uani 1 1 d . . . . .
H03A H 0.508518 0.768986 0.344767 0.049 Uiso 1 1 calc R . . . .
H03B H 0.431462 0.789712 0.331870 0.049 Uiso 1 1 calc R . . . .
C037 C -0.0072(3) 0.5120(3) 0.31878(14) 0.0418(11) Uani 1 1 d . . . . .
H037 H -0.059742 0.510234 0.320926 0.050 Uiso 1 1 calc R . . . .
C038 C 0.6141(3) 0.7143(3) 0.13825(15) 0.0404(11) Uani 1 1 d . . . . .
C039 C 0.5153(3) 0.3494(3) 0.23845(14) 0.0420(12) Uani 1 1 d . . . . .
N03A N 0.4268(3) 0.9647(3) 0.23231(14) 0.0683(11) Uani 1 1 d . U . . .
C03B C 0.5372(3) 0.8762(2) 0.34535(13) 0.0431(12) Uani 1 1 d . . . . .
C03C C 0.2410(3) 0.5201(2) 0.31807(13) 0.0345(10) Uani 1 1 d . . . . .
H03C H 0.276048 0.570497 0.326347 0.041 Uiso 1 1 calc R . . . .
H03D H 0.246585 0.501235 0.290918 0.041 Uiso 1 1 calc R . . . .
N03D N 0.5382(3) 0.6388(3) 0.46295(17) 0.0709(11) Uani 1 1 d . U . . .
C03E C -0.0046(3) 0.6027(2) 0.11235(14) 0.0389(11) Uani 1 1 d . . . . .
H03E H -0.047693 0.583403 0.089807 0.047 Uiso 1 1 calc R . . . .
O03F O 0.8829(2) 0.7904(3) 0.23768(15) 0.1008(18) Uani 1 1 d . U . . .
C03G C 0.2852(3) 0.4578(3) 0.15490(13) 0.0394(11) Uani 1 1 d . . . . .
H03F H 0.263709 0.497158 0.158325 0.047 Uiso 1 1 calc R . . . .
H03G H 0.325999 0.466008 0.179246 0.047 Uiso 1 1 calc R . . . .
C03H C 0.4353(3) 0.7377(2) 0.62396(15) 0.0444(12) Uani 1 1 d . . . . .
C03I C 0.5513(3) 0.6900(3) 0.10271(15) 0.0458(12) Uani 1 1 d . . . . .
H03I H 0.498226 0.685641 0.105163 0.055 Uiso 1 1 calc R . . . .
C03J C 0.6615(3) 0.5813(3) 0.40119(14) 0.0408(11) Uani 1 1 d . . . . .
C03K C 0.4499(3) 0.8878(3) 0.12220(14) 0.0432(12) Uani 1 1 d . . . . .
H03K H 0.436652 0.919141 0.107351 0.052 Uiso 1 1 calc R . . . .
C03L C 0.3751(3) 0.4171(3) 0.10914(13) 0.0399(11) Uani 1 1 d . . . . .
C03M C 0.5220(3) 0.9149(3) 0.15267(14) 0.0418(12) Uani 1 1 d . . . . .
C03N C 0.6628(3) 0.7512(3) 0.21150(16) 0.0407(12) Uani 1 1 d . . . . .
C03O C 0.6047(3) 0.5479(3) 0.36346(14) 0.0405(11) Uani 1 1 d . . . . .
C03P C 0.3989(3) 0.8178(3) 0.11354(13) 0.0385(11) Uani 1 1 d . . . . .
C03Q C 0.3134(3) 0.3928(3) 0.39855(14) 0.0403(11) Uani 1 1 d . . . . .
H03Q H 0.325774 0.363610 0.415293 0.048 Uiso 1 1 calc R . . . .
C03R C 0.6098(3) 0.8795(3) 0.33302(14) 0.0476(13) Uani 1 1 d . . . . .
C03S C 0.7199(3) 1.0050(3) -0.04173(16) 0.0437(12) Uani 1 1 d . . . . .
H03S H 0.717629 1.045816 -0.024903 0.052 Uiso 1 1 calc R . . . .
C03U C 0.3665(3) 0.7876(2) 0.43806(14) 0.0399(11) Uani 1 1 d . . . . .
C03V C 0.9190(3) 1.0397(3) 0.02087(16) 0.0459(12) Uani 1 1 d . . . . .
H03V H 0.894139 1.038040 -0.005484 0.055 Uiso 1 1 calc R . . . .
C03W C 0.3267(3) 0.4609(3) 0.11892(13) 0.0383(11) Uani 1 1 d . . . . .
C03X C 0.4922(3) 0.7922(3) 0.16477(13) 0.0368(11) Uani 1 1 d . . . . .
C03Y C 0.8626(3) 0.9712(3) 0.10699(15) 0.0437(12) Uani 1 1 d . . . . .
C03Z C 0.7428(3) 0.7536(3) 0.20670(17) 0.0453(12) Uani 1 1 d . . . . .
C040 C 0.0262(3) 0.6677(3) 0.22447(15) 0.0454(12) Uani 1 1 d . . . . .
H040 H 0.067987 0.686214 0.247615 0.054 Uiso 1 1 calc R . . . .
C041 C 0.5689(3) 0.4796(3) 0.26957(14) 0.0454(12) Uani 1 1 d . . . . .
C042 C 0.2602(3) 0.5607(3) 0.40873(14) 0.0407(11) Uani 1 1 d . . . . .
H042 H 0.249445 0.591806 0.392979 0.049 Uiso 1 1 calc R . . . .
C043 C 0.4460(3) 0.2798(3) 0.22305(15) 0.0463(12) Uani 1 1 d . . . . .
C044 C 0.4068(3) 0.4191(3) 0.07343(14) 0.0454(12) Uani 1 1 d . . . . .
C045 C 0.5174(3) 0.9398(3) 0.35258(13) 0.0457(13) Uani 1 1 d . . . . .
C046 C 0.9967(3) 1.0448(3) 0.09770(17) 0.0484(13) Uani 1 1 d . . . . .
C047 C 0.7590(3) 0.7753(3) -0.09801(14) 0.0419(11) Uani 1 1 d . . . . .
H047 H 0.764622 0.735292 -0.114036 0.050 Uiso 1 1 calc R . . . .
C048 C 0.7152(3) 0.6909(3) 0.37656(15) 0.0468(12) Uani 1 1 d . . . . .
C049 C 0.6071(3) 0.5854(3) 0.33133(14) 0.0450(12) Uani 1 1 d . . . . .
C04A C 0.3403(3) 0.3138(3) 0.34205(16) 0.0454(12) Uani 1 1 d . . . . .
C04B C 0.2931(3) 0.4527(3) 0.41532(14) 0.0402(11) Uani 1 1 d . . . . .
C04C C 0.5305(3) 0.8260(3) 0.42891(14) 0.0438(12) Uani 1 1 d . . . . .
C04D C 0.1480(3) 0.5558(3) 0.56481(15) 0.0449(12) Uani 1 1 d . . . . .
C04E C 0.6600(3) 0.6565(3) 0.33838(15) 0.0467(12) Uani 1 1 d . . . . .
C04F C 0.6612(3) 0.5431(3) 0.43272(14) 0.0433(12) Uani 1 1 d . . . . .
H04F H 0.699283 0.564286 0.457145 0.052 Uiso 1 1 calc R . . . .
C04G C 0.3291(3) 0.7044(3) 0.55082(15) 0.0456(12) Uani 1 1 d . . . . .
H04G H 0.294045 0.693302 0.525604 0.055 Uiso 1 1 calc R . . . .
C04H C 0.8101(3) 0.7501(3) 0.00743(15) 0.0405(11) Uani 1 1 d . . . . .
H04H H 0.825410 0.718721 0.021528 0.049 Uiso 1 1 calc R . . . .
C04I C 0.2156(3) 0.3870(3) 0.15162(14) 0.0440(12) Uani 1 1 d . . . . .
C04J C 0.3238(3) 0.7535(3) 0.65586(14) 0.0432(12) Uani 1 1 d . . . . .
C04K C 0.0555(3) 0.5773(3) 0.33048(13) 0.0374(11) Uani 1 1 d . . . . .
C04L C -0.0468(3) 0.3186(3) 0.27385(15) 0.0485(13) Uani 1 1 d . . . . .
H04L H -0.090454 0.275294 0.264717 0.058 Uiso 1 1 calc R . . . .
C04M C 0.5473(3) 0.4439(3) 0.39088(14) 0.0449(12) Uani 1 1 d . . . . .
H04M H 0.508293 0.398545 0.387924 0.054 Uiso 1 1 calc R . . . .
O04N O 0.6577(3) 0.6924(3) 0.51040(16) 0.0976(13) Uani 1 1 d . U . . .
C04O C -0.0600(3) 0.3806(3) 0.28938(15) 0.0460(12) Uani 1 1 d . . . . .
H04O H -0.112778 0.379184 0.290706 0.055 Uiso 1 1 calc R . . . .
C04P C 0.7360(3) 0.8236(3) -0.11645(15) 0.0458(12) Uani 1 1 d . . . . .
H04P H 0.725387 0.815691 -0.144718 0.055 Uiso 1 1 calc R . . . .
C04Q C 0.3536(3) 0.5133(3) 0.05958(14) 0.0451(12) Uani 1 1 d . . . . .
C04R C 0.3946(3) 0.4665(3) 0.04924(15) 0.0496(13) Uani 1 1 d . . . . .
H04R H 0.414777 0.466533 0.025463 0.060 Uiso 1 1 calc R . . . .
C04S C 0.5101(3) 0.7965(3) 0.00562(14) 0.0408(11) Uani 1 1 d . . . . .
H04S H 0.482656 0.747171 -0.004595 0.049 Uiso 1 1 calc R . . . .
C04T C 0.5471(3) 0.4787(3) 0.35969(14) 0.0445(12) Uani 1 1 d . . . . .
H04T H 0.508285 0.456547 0.335580 0.053 Uiso 1 1 calc R . . . .
C04U C 0.3209(3) 0.5106(3) 0.09546(14) 0.0425(12) Uani 1 1 d . . . . .
C04V C 0.4291(3) 0.8075(3) 0.47155(14) 0.0454(12) Uani 1 1 d . . . . .
H04V H 0.416788 0.807943 0.497220 0.054 Uiso 1 1 calc R . . . .
C04W C 0.4626(3) 0.7239(3) 0.58786(16) 0.0467(12) Uani 1 1 d . . . . .
H04W H 0.516177 0.725742 0.588695 0.056 Uiso 1 1 calc R . . . .
C04X C 0.5109(3) 0.8270(3) 0.46810(14) 0.0451(12) Uani 1 1 d . . . . .
C04Y C 0.2036(3) 0.8670(3) 0.29578(15) 0.0480(12) Uani 1 1 d . . . . .
C04Z C 0.0324(3) 0.3202(3) 0.27165(15) 0.0478(12) Uani 1 1 d . . . . .
H04Z H 0.040831 0.277730 0.260953 0.057 Uiso 1 1 calc R . . . .
N050 N 0.0027(4) 0.4302(3) 0.18857(18) 0.0779(15) Uani 1 1 d . U . . .
C051 C 0.5545(3) 0.5476(3) 0.28875(14) 0.0479(13) Uani 1 1 d . . . . .
H05A H 0.497453 0.535109 0.290365 0.057 Uiso 1 1 calc R . . . .
H05B H 0.565166 0.581336 0.271063 0.057 Uiso 1 1 calc R . . . .
C052 C 0.6060(3) 0.4759(3) 0.42761(15) 0.0466(12) Uani 1 1 d . . . . .
H052 H 0.606847 0.450844 0.448307 0.056 Uiso 1 1 calc R . . . .
C053 C 0.2629(3) 0.5762(3) 0.44909(14) 0.0464(12) Uani 1 1 d . . . . .
H053 H 0.254955 0.618304 0.460847 0.056 Uiso 1 1 calc R . . . .
C054 C 0.7032(3) 0.9987(3) -0.08350(16) 0.0470(13) Uani 1 1 d . . . . .
H054 H 0.689962 1.034755 -0.093920 0.056 Uiso 1 1 calc R . . . .
C055 C 1.0028(3) 1.0789(3) 0.03415(18) 0.0525(14) Uani 1 1 d . . . . .
H055 H 1.031778 1.103584 0.017070 0.063 Uiso 1 1 calc R . . . .
C056 C 0.4097(3) 0.7077(3) 0.55161(16) 0.0474(12) Uani 1 1 d . . . . .
H056 H 0.427077 0.698897 0.527360 0.057 Uiso 1 1 calc R . . . .
C057 C 0.6141(3) 0.8448(3) 0.42668(16) 0.0505(13) Uani 1 1 d . . . . .
H057 H 0.628054 0.842581 0.401303 0.061 Uiso 1 1 calc R . . . .
C058 C 0.8963(3) 0.9707(3) 0.14676(16) 0.0492(13) Uani 1 1 d . . . . .
C059 C 0.7156(3) 0.6518(3) 0.40632(15) 0.0459(12) Uani 1 1 d . . . . .
H059 H 0.753480 0.673207 0.430796 0.055 Uiso 1 1 calc R . . . .
C05A C 0.6556(3) 0.9683(3) 0.21838(15) 0.0490(13) Uani 1 1 d . . . . .
H05C H 0.698854 0.986744 0.240874 0.059 Uiso 1 1 calc R . . . .
C05B C 0.4739(3) 0.9685(3) 0.04356(14) 0.0436(12) Uani 1 1 d . . . . .
H05E H 0.417580 0.953514 0.041274 0.052 Uiso 1 1 calc R . . . .
C05C C 0.6935(3) 0.7178(3) 0.13332(16) 0.0463(12) Uani 1 1 d . . . . .
C05D C -0.0530(3) 0.6561(3) 0.22833(17) 0.0520(13) Uani 1 1 d . . . . .
H05D H -0.064002 0.667484 0.254027 0.062 Uiso 1 1 calc R . . . .
C05E C 0.1993(3) 0.5867(3) 0.63386(16) 0.0509(13) Uani 1 1 d . . . . .
H05G H 0.219725 0.621105 0.658349 0.061 Uiso 1 1 calc R . . . .
C05F C 0.4382(3) 0.3292(3) 0.12393(16) 0.0462(12) Uani 1 1 d . . . . .
H05F H 0.449786 0.300190 0.140935 0.055 Uiso 1 1 calc R . . . .
C05G C 0.2815(3) 0.7698(3) 0.44482(15) 0.0502(13) Uani 1 1 d . . . . .
C05H C 0.1838(3) 0.9345(3) 0.16530(17) 0.0558(14) Uani 1 1 d . . . . .
H05H H 0.176126 0.966921 0.149753 0.067 Uiso 1 1 calc R . . . .
C05I C -0.1016(3) 0.6105(3) 0.15614(17) 0.0503(13) Uani 1 1 d . . . . .
H05I H -0.144435 0.591527 0.133472 0.060 Uiso 1 1 calc R . . . .
C05J C 0.1172(3) 0.6763(3) 0.50205(14) 0.0525(14) Uani 1 1 d . . . . .
H05J H 0.123665 0.725069 0.505089 0.063 Uiso 1 1 calc R . . . .
C05K C 0.6564(4) 1.1370(3) 0.07639(15) 0.0530(14) Uani 1 1 d . . . . .
H05K H 0.634356 1.172417 0.084641 0.064 Uiso 1 1 calc R . . . .
C05L C 0.7061(3) 0.9401(3) -0.10945(16) 0.0462(12) Uani 1 1 d . . . . .
H05L H 0.693960 0.935310 -0.137510 0.055 Uiso 1 1 calc R . . . .
C05M C 0.2928(3) 0.4695(3) 0.45721(15) 0.0501(13) Uani 1 1 d . . . . .
H05M H 0.303146 0.439138 0.473605 0.060 Uiso 1 1 calc R . . . .
C05N C 0.2489(3) 0.8503(3) 0.56873(15) 0.0545(14) Uani 1 1 d . . . . .
H05N H 0.294793 0.840225 0.563098 0.065 Uiso 1 1 calc R . . . .
C05O C 0.5670(3) 0.6728(3) 0.06496(15) 0.0489(13) Uani 1 1 d . . . . .
H05O H 0.524539 0.656794 0.042157 0.059 Uiso 1 1 calc R . . . .
C05P C 0.6673(3) 0.9462(3) 0.32997(15) 0.0528(14) Uani 1 1 d . . . . .
C05Q C 0.1582(3) 0.2396(3) 0.21200(17) 0.0532(13) Uani 1 1 d . . . . .
C05R C 0.1560(3) 0.2805(3) 0.17996(16) 0.0508(13) Uani 1 1 d . . . . .
C05S C 0.5918(3) 0.3504(3) 0.23486(14) 0.0488(13) Uani 1 1 d . . . . .
H05S H 0.599231 0.307453 0.224138 0.059 Uiso 1 1 calc R . . . .
C05T C 0.2777(3) 0.5292(3) 0.47387(15) 0.0520(14) Uani 1 1 d . . . . .
H05T H 0.276950 0.539377 0.501451 0.062 Uiso 1 1 calc R . . . .
C05U C 0.2055(4) 0.8877(3) 0.34009(16) 0.0580(14) Uani 1 1 d . U . . .
C05V C 0.1946(3) 0.9001(3) 0.23028(15) 0.0461(12) Uani 1 1 d . . . . .
C05W C 0.0358(3) 0.6443(3) 0.34450(15) 0.0484(13) Uani 1 1 d . U . . .
C05X C 0.3753(3) 0.7759(3) 0.69497(15) 0.0502(13) Uani 1 1 d . . . . .
C05Y C -0.1179(3) 0.6274(3) 0.19407(18) 0.0561(14) Uani 1 1 d . . . . .
H05Y H -0.171325 0.619994 0.197079 0.067 Uiso 1 1 calc R . . . .
C05Z C 0.7618(3) 0.9007(3) 0.15124(15) 0.0493(13) Uani 1 1 d . . . . .
H05Z H 0.725875 0.876728 0.165997 0.059 Uiso 1 1 calc R . . . .
C060 C 0.5730(3) 0.9879(3) 0.16175(15) 0.0473(12) Uani 1 1 d . . . . .
H060 H 0.561627 1.018425 0.145735 0.057 Uiso 1 1 calc R . . . .
C061 C 0.0246(3) 0.6495(3) 0.61324(15) 0.0536(14) Uani 1 1 d . . . . .
H061 H 0.036143 0.608326 0.616919 0.064 Uiso 1 1 calc R . . . .
C062 C 1.0415(3) 1.0808(3) 0.07187(18) 0.0549(14) Uani 1 1 d . . . . .
H062 H 1.097270 1.105650 0.080615 0.066 Uiso 1 1 calc R . . . .
C063 C 0.7469(3) 0.9505(3) 0.31769(15) 0.0558(15) Uani 1 1 d . . . . .
C064 C 0.6491(4) 1.0088(3) 0.33996(15) 0.0586(16) Uani 1 1 d . . . . .
H064 H 0.686638 1.052881 0.339034 0.070 Uiso 1 1 calc R . . . .
C065 C 0.0757(3) 0.5595(4) 0.45752(16) 0.0629(16) Uani 1 1 d . . . . .
H065 H 0.056251 0.529577 0.431550 0.075 Uiso 1 1 calc R . . . .
C066 C 0.8120(3) 0.7744(3) 0.2429(2) 0.0543(14) Uani 1 1 d . U . . .
C067 C 0.5753(4) 1.0075(3) 0.35145(15) 0.0580(15) Uani 1 1 d . . . . .
C068 C 0.3417(3) 0.5615(3) 0.03235(16) 0.0549(14) Uani 1 1 d . . . . .
C069 C 0.2160(3) 0.7724(3) 0.68078(15) 0.0555(14) Uani 1 1 d . . . . .
H069 H 0.162638 0.772173 0.676548 0.067 Uiso 1 1 calc R . . . .
C06A C 0.7714(3) 1.1024(3) 0.06545(17) 0.0550(14) Uani 1 1 d . . . . .
H06A H 0.827140 1.116076 0.066225 0.066 Uiso 1 1 calc R . . . .
C06B C 0.0951(3) 0.5308(3) 0.49138(16) 0.0559(14) Uani 1 1 d . . . . .
C06C C 0.1268(3) 0.5804(3) 0.52885(14) 0.0477(13) Uani 1 1 d . . . . .
C06D C 0.1924(3) 0.8701(3) 0.14681(16) 0.0492(13) Uani 1 1 d . . . . .
H06D H 0.192389 0.860571 0.119127 0.059 Uiso 1 1 calc R . . . .
C06E C 0.4541(3) 0.3734(3) 0.06304(15) 0.0507(13) Uani 1 1 d . . . . .
H06E H 0.474987 0.374019 0.039495 0.061 Uiso 1 1 calc R . . . .
C06F C 0.6478(3) 0.4808(3) 0.26352(15) 0.0551(15) Uani 1 1 d . . . . .
C06G C 0.9830(3) 1.0088(3) 0.16141(17) 0.0579(15) Uani 1 1 d . . . . .
H06G H 1.006871 1.008947 0.187651 0.070 Uiso 1 1 calc R . . . .
C06H C 0.7565(3) 0.7378(3) 0.16826(18) 0.0502(13) Uani 1 1 d . . . . .
H06H H 0.808707 0.740270 0.165081 0.060 Uiso 1 1 calc R . . . .
C06I C 0.1434(3) 0.3611(3) 0.11973(15) 0.0528(14) Uani 1 1 d . . . . .
C06J C 0.6390(3) 1.0148(3) 0.19361(16) 0.0539(13) Uani 1 1 d . . . . .
H06J H 0.672569 1.063017 0.199011 0.065 Uiso 1 1 calc R . . . .
C06K C 1.0300(4) 1.0438(3) 0.13850(18) 0.0582(15) Uani 1 1 d . . . . .
H06K H 1.085356 1.068023 0.149289 0.070 Uiso 1 1 calc R . . . .
C06L C 0.3414(4) 0.7964(3) 0.72777(15) 0.0593(15) Uani 1 1 d . . . . .
H06L H 0.372149 0.810210 0.754247 0.071 Uiso 1 1 calc R . . . .
C06M C 0.4677(3) 0.3298(3) 0.08767(16) 0.0541(14) Uani 1 1 d . . . . .
H06M H 0.496892 0.299752 0.080527 0.065 Uiso 1 1 calc R . . . .
C06N C 0.4403(4) 0.9395(3) 0.36062(14) 0.0526(14) Uani 1 1 d . . . . .
H06N H 0.400929 0.895780 0.360525 0.063 Uiso 1 1 calc R . . . .
C06O C 0.1386(3) 0.4830(3) 0.56227(17) 0.0530(14) Uani 1 1 d . . . . .
C06P C 0.7765(3) 0.7646(3) 0.38381(17) 0.0606(15) Uani 1 1 d . U . . .
C06Q C 0.0855(3) 0.6304(4) 0.46303(15) 0.0601(16) Uani 1 1 d . . . . .
H06Q H 0.071181 0.649053 0.440919 0.072 Uiso 1 1 calc R . . . .
C06R C 0.7387(3) 1.1562(3) 0.07857(17) 0.0558(14) Uani 1 1 d . . . . .
H06R H 0.772683 1.204145 0.088562 0.067 Uiso 1 1 calc R . . . .
C06S C 0.4568(4) 0.7764(3) 0.69776(17) 0.0591(15) Uani 1 1 d . . . . .
H06S H 0.491030 0.789728 0.723367 0.071 Uiso 1 1 calc R . . . .
C06T C 0.5749(4) 0.8482(3) 0.50342(16) 0.0569(14) Uani 1 1 d . . . . .
H06T H 0.562271 0.848198 0.529010 0.068 Uiso 1 1 calc R . . . .
C06V C 0.4868(3) 0.7583(3) 0.66445(17) 0.0532(14) Uani 1 1 d . . . . .
H06V H 0.540377 0.759163 0.667628 0.064 Uiso 1 1 calc R . . . .
C06W C 0.1982(3) 0.9151(3) 0.27198(16) 0.0558(14) Uani 1 1 d . . . . .
H06W H 0.196887 0.959782 0.284323 0.067 Uiso 1 1 calc R . . . .
C06X C 0.6468(4) 0.6790(3) 0.06011(18) 0.0558(15) Uani 1 1 d . . . . .
H06X H 0.657404 0.668450 0.034246 0.067 Uiso 1 1 calc R . . . .
C06Y C 0.1609(3) 0.4634(3) 0.5988(2) 0.0614(15) Uani 1 1 d . . . . .
H06Y H 0.154597 0.415387 0.598980 0.074 Uiso 1 1 calc R . . . .
C06Z C 0.7083(3) 0.7006(3) 0.09379(18) 0.0533(14) Uani 1 1 d . . . . .
H06Z H 0.760837 0.704017 0.090717 0.064 Uiso 1 1 calc R . . . .
C070 C 0.8432(4) 0.9333(3) 0.16872(16) 0.0554(14) Uani 1 1 d . . . . .
H070 H 0.862832 0.930610 0.195057 0.066 Uiso 1 1 calc R . . . .
C071 C 0.1921(3) 0.5153(3) 0.63416(18) 0.0569(14) Uani 1 1 d . . . . .
H071 H 0.208394 0.503061 0.658382 0.068 Uiso 1 1 calc R . . . .
C072 C 0.6592(3) 0.4145(4) 0.24697(16) 0.0571(15) Uani 1 1 d . U . . .
C073 C 0.2633(4) 0.7961(3) 0.72059(15) 0.0625(16) Uani 1 1 d . . . . .
H073 H 0.241237 0.811642 0.742083 0.075 Uiso 1 1 calc R . . . .
C074 C 0.0823(3) 0.2925(3) 0.11744(18) 0.0625(16) Uani 1 1 d . . . . .
C075 C 0.4225(4) 1.0023(3) 0.36856(14) 0.0571(15) Uani 1 1 d . . . . .
H075 H 0.370993 1.000322 0.372818 0.069 Uiso 1 1 calc R . . . .
C076 C 0.2420(4) 0.9164(3) 0.56463(18) 0.0683(13) Uani 1 1 d . U . . .
H076 H 0.283217 0.949498 0.556432 0.082 Uiso 1 1 calc R . . . .
C077 C 0.0632(3) 0.7625(3) 0.59839(19) 0.0625(15) Uani 1 1 d . . . . .
C078 C 0.0903(3) 0.2548(3) 0.14772(18) 0.0616(15) Uani 1 1 d . . . . .
H078 H 0.049841 0.210843 0.146099 0.074 Uiso 1 1 calc R . . . .
C079 C 0.1305(3) 0.4012(4) 0.09014(17) 0.0623(16) Uani 1 1 d . . . . .
H079 H 0.167963 0.446846 0.091918 0.075 Uiso 1 1 calc R . . . .
C07A C 0.6748(4) 0.8662(3) 0.46103(17) 0.0604(15) Uani 1 1 d . . . . .
H07A H 0.729203 0.879014 0.458800 0.072 Uiso 1 1 calc R . . . .
C07B C 0.5555(4) 1.0715(3) 0.36107(16) 0.0670(17) Uani 1 1 d . . . . .
H07B H 0.593600 1.115831 0.361094 0.080 Uiso 1 1 calc R . . . .
C07D C 0.5821(4) 0.5368(3) 0.16628(17) 0.0680(16) Uani 1 1 d . . . . .
H07S H 0.533012 0.537775 0.150353 0.102 Uiso 1 1 calc GR . . . .
H07W H 0.617948 0.585372 0.178489 0.102 Uiso 1 1 calc GR . . . .
H07X H 0.568698 0.511184 0.187260 0.102 Uiso 1 1 calc GR . . . .
C07E C 0.1868(3) 0.9497(3) 0.20583(18) 0.0585(15) Uani 1 1 d . . . . .
H07E H 0.183563 0.993716 0.218006 0.070 Uiso 1 1 calc R . . . .
C07F C 0.4823(5) 1.0694(3) 0.37021(16) 0.0704(18) Uani 1 1 d . . . . .
H07F H 0.471719 1.112044 0.377522 0.085 Uiso 1 1 calc R . . . .
C07G C 0.6427(4) 0.4458(4) 0.14861(17) 0.0711(18) Uani 1 1 d . . . . .
H07Y H 0.629684 0.430789 0.171971 0.085 Uiso 1 1 calc R . . . .
C07H C 0.1250(3) 0.8170(3) 0.58757(18) 0.0598(15) Uani 1 1 d . . . . .
C07I C 0.0233(3) 0.8662(3) 0.07948(19) 0.0642(11) Uani 1 1 d . U . . .
H07I H 0.015933 0.902094 0.098178 0.077 Uiso 1 1 calc R . . . .
C07J C 0.6547(4) 0.8687(3) 0.49973(17) 0.0644(17) Uani 1 1 d . . . . .
H07J H 0.696083 0.884359 0.522981 0.077 Uiso 1 1 calc R . . . .
C07K C 0.0870(3) 0.4567(3) 0.48977(19) 0.0648(17) Uani 1 1 d . . . . .
H07K H 0.067051 0.423591 0.464806 0.078 Uiso 1 1 calc R . . . .
C07L C 0.7166(3) 0.5464(4) 0.27253(16) 0.0684(17) Uani 1 1 d . U . . .
H07L H 0.710676 0.590460 0.282093 0.082 Uiso 1 1 calc R . . . .
C07M C 0.3894(3) 0.9649(4) 0.19539(17) 0.0634(12) Uani 1 1 d . U . . .
H07M H 0.356728 0.920323 0.178666 0.076 Uiso 1 1 calc R . . . .
C07N C -0.0512(4) 0.6536(4) 0.61877(18) 0.0690(14) Uani 1 1 d . U . . .
H07N H -0.088564 0.616382 0.626486 0.083 Uiso 1 1 calc R . . . .
C07O C 0.1075(3) 0.4336(3) 0.5236(2) 0.0652(16) Uani 1 1 d . . . . .
H07O H 0.101266 0.385034 0.521602 0.078 Uiso 1 1 calc R . . . .
C07P C 0.7391(3) 0.4161(4) 0.24228(17) 0.0697(18) Uani 1 1 d . U . . .
H07P H 0.747475 0.373353 0.232217 0.084 Uiso 1 1 calc R . . . .
C07Q C 0.6390(4) 0.5256(3) 0.10323(18) 0.0738(18) Uani 1 1 d . . . . .
H07 H 0.673790 0.575462 0.110576 0.111 Uiso 1 1 d R . . . .
H H 0.665580 0.497141 0.088846 0.111 Uiso 1 1 d R . . . .
HA H 0.588510 0.520831 0.086076 0.111 Uiso 1 1 d R . . . .
C07R C 0.0079(4) 0.7404(3) 0.0574(2) 0.0720(13) Uani 1 1 d . U . . .
H07C H 0.006251 0.750126 0.030718 0.108 Uiso 1 1 calc GR . . . .
H07D H -0.035055 0.696000 0.056235 0.108 Uiso 1 1 calc GR . . . .
H07G H 0.059705 0.736134 0.067305 0.108 Uiso 1 1 calc GR . . . .
C07S C 0.6112(4) 0.6881(3) 0.4780(2) 0.0759(14) Uani 1 1 d . U . . .
H1AA H 0.629683 0.722732 0.463136 0.091 Uiso 1 1 calc R . . . .
C07T C 0.0622(4) 0.3724(4) 0.05869(19) 0.079(2) Uani 1 1 d . . . . .
H07T H 0.054099 0.398647 0.039328 0.095 Uiso 1 1 calc R . . . .
C07U C 0.1759(4) 0.9334(4) 0.5724(2) 0.0833(16) Uani 1 1 d . U . . .
H07U H 0.172174 0.978015 0.569968 0.100 Uiso 1 1 calc R . . . .
C07V C 0.7918(4) 0.5440(5) 0.26703(19) 0.089(2) Uani 1 1 d . U . . .
H07V H 0.836335 0.586800 0.273277 0.106 Uiso 1 1 calc R . . . .
C07X C 0.4184(4) 0.9010(4) 0.24611(18) 0.0706(14) Uani 1 1 d . U . . .
H07H H 0.394153 0.902428 0.269589 0.106 Uiso 1 1 calc GR . . . .
H07Q H 0.471165 0.896814 0.253270 0.106 Uiso 1 1 calc GR . . . .
H07R H 0.384115 0.860160 0.224935 0.106 Uiso 1 1 calc GR . . . .
C07Y C -0.0308(6) 0.3553(4) 0.1793(2) 0.089(2) Uani 1 1 d . . . . .
H0AA H 0.006569 0.331496 0.182657 0.106 Uiso 1 1 calc R . . . .
C07Z C 0.0138(4) 0.2649(4) 0.0842(2) 0.084(2) Uani 1 1 d . . . . .
H07Z H -0.025365 0.219854 0.081850 0.101 Uiso 1 1 calc R . . . .
C080 C 0.1134(4) 0.8824(4) 0.5841(2) 0.0843(16) Uani 1 1 d . U . . .
C081 C 0.4930(4) 0.6349(4) 0.4234(2) 0.0793(14) Uani 1 1 d . U . . .
H08O H 0.445097 0.646780 0.426362 0.119 Uiso 1 1 calc GR . . . .
H08P H 0.477282 0.586828 0.407059 0.119 Uiso 1 1 calc GR . . . .
H08Q H 0.526573 0.668607 0.410499 0.119 Uiso 1 1 calc GR . . . .
C082 C 0.0052(4) 0.3037(4) 0.0559(2) 0.083(2) Uani 1 1 d . . . . .
H082 H -0.039415 0.284412 0.034084 0.100 Uiso 1 1 calc R . . . .
C083 C -0.0318(4) 0.7847(4) 0.1216(2) 0.0792(15) Uani 1 1 d . U . . .
H08B H 0.007759 0.772440 0.138695 0.119 Uiso 1 1 calc GR . . . .
H08C H -0.082679 0.744965 0.114152 0.119 Uiso 1 1 calc GR . . . .
H08D H -0.039601 0.826757 0.136032 0.119 Uiso 1 1 calc GR . . . .
C084 C 0.8023(4) 0.4792(5) 0.2524(2) 0.089(2) Uani 1 1 d . U . . .
H084 H 0.853912 0.479219 0.249428 0.107 Uiso 1 1 calc R . . . .
C089 C 0.0877(5) 0.4731(4) 0.1994(2) 0.097(2) Uani 1 1 d . . . . .
H08H H 0.099483 0.504785 0.225663 0.146 Uiso 1 1 calc GR . . . .
H08I H 0.101159 0.501300 0.179469 0.146 Uiso 1 1 calc GR . . . .
H08J H 0.119571 0.441953 0.200168 0.146 Uiso 1 1 calc GR . . . .
C08A C -0.0690(5) 0.7123(4) 0.6127(2) 0.0936(19) Uani 1 1 d . U . . .
H08A H -0.120556 0.714206 0.614372 0.112 Uiso 1 1 calc R . . . .
C08E C 0.5042(4) 0.5841(4) 0.4846(2) 0.0909(16) Uani 1 1 d . U . . .
H08S H 0.500203 0.537582 0.469509 0.136 Uiso 1 1 calc GR . . . .
H08T H 0.450840 0.583626 0.487825 0.136 Uiso 1 1 calc GR . . . .
H08U H 0.538947 0.594608 0.510973 0.136 Uiso 1 1 calc GR . . . .
C08F C -0.0099(5) 0.7713(4) 0.6039(3) 0.0951(19) Uani 1 1 d . U . . .
C08G C -0.0508(5) 0.4687(5) 0.1904(3) 0.135(4) Uani 1 1 d . U . . .
H08K H -0.067543 0.476260 0.163896 0.203 Uiso 1 1 calc GR . . . .
H08L H -0.023919 0.514591 0.209248 0.203 Uiso 1 1 calc GR . . . .
H08N H -0.097901 0.441747 0.199410 0.203 Uiso 1 1 calc GR . . . .
C08J C 0.4818(5) 1.0318(5) 0.2583(2) 0.119(3) Uani 1 1 d . U . . .
H08E H 0.495170 1.067815 0.242511 0.179 Uiso 1 1 calc GR . . . .
H08F H 0.530770 1.025023 0.270407 0.179 Uiso 1 1 calc GR . . . .
H08G H 0.456186 1.047358 0.279354 0.179 Uiso 1 1 calc GR . . . .
C08M C 0.0382(5) 0.8904(5) 0.5914(3) 0.120(2) Uani 1 1 d . U . . .
H08M H 0.030341 0.933992 0.590084 0.144 Uiso 1 1 calc R . . . .
C08R C -0.0201(5) 0.8386(5) 0.5999(3) 0.124(2) Uani 1 1 d . U . . .
H08R H -0.068600 0.845705 0.603321 0.149 Uiso 1 1 calc R . . . .
O1 O 0.1624(2) 0.8273(2) 0.00927(12) 0.0705(11) Uani 1 1 d . . . . .
H1A H 0.206301 0.831544 0.025166 0.106 Uiso 1 1 d R . . . .
H1B H 0.136661 0.846014 0.024456 0.106 Uiso 1 1 d R . . . .


_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
Fe01 N00T 1.968(4) . ?
Fe01 N00W 1.972(4) . ?
Fe01 N012 1.961(4) . ?
Fe01 N013 1.955(4) . ?
Fe01 N016 1.964(4) . ?
Fe01 N01D 1.976(4) . ?
Fe02 N011 1.963(4) . ?
Fe02 N019 1.977(4) . ?
Fe02 N01F 1.967(4) . ?
Fe02 N01G 1.961(4) . ?
Fe02 N01J 1.980(4) . ?
Fe02 N01M 1.970(4) . ?
Ti03 O008 1.857(3) . ?
Ti03 O009 1.854(3) . ?
Ti03 O00E 1.855(3) . ?
Ti03 O00J 2.017(3) . ?
Ti03 O00K 2.017(3) . ?
Ti03 O00N 1.998(3) . ?
Ti04 O007 1.865(3) . ?
Ti04 O00A 1.869(3) . ?
Ti04 O00D 1.865(3) . ?
Ti04 O00F 1.996(3) . ?
Ti04 O00P 2.010(3) . ?
Ti04 O00R 2.019(3) . ?
Ti05 O00C 1.866(3) . ?
Ti05 O00H 1.857(3) . ?
Ti05 O00I 1.860(3) . ?
Ti05 O00L 2.025(3) . ?
Ti05 O00M 2.003(3) . ?
Ti05 O00O 2.019(3) . ?
Ti06 O00B 1.859(3) . ?
Ti06 O00G 1.853(4) . ?
Ti06 O00Q 1.876(3) . ?
Ti06 O00U 2.006(4) . ?
Ti06 O00X 2.007(4) . ?
Ti06 O00Z 2.013(3) . ?
O007 C01V 1.344(5) . ?
O008 C02H 1.341(5) . ?
O009 C01S 1.343(5) . ?
O00A C02Z 1.340(5) . ?
O00B C03N 1.353(6) . ?
O00C C02I 1.348(5) . ?
O00D C02L 1.342(5) . ?
O00E C030 1.338(6) . ?
O00F C05W 1.291(6) . ?
O00G C03R 1.344(6) . ?
O00H C02U 1.326(6) . ?
O00I C04U 1.353(5) . ?
O00J C04A 1.276(6) . ?
O00K C05Q 1.281(6) . ?
O00L C068 1.301(6) . ?
O00M C02E 1.273(6) . ?
O00N C043 1.288(6) . ?
O00O C02O 1.297(5) . ?
O00P C05G 1.308(6) . ?
O00Q C04E 1.340(5) . ?
O00R C05U 1.296(6) . ?
O00S C02O 1.224(5) . ?
N00T C01R 1.363(5) . ?
N00T C027 1.344(5) . ?
O00U C066 1.283(7) . ?
O00V C02E 1.256(5) . ?
N00W C01T 1.369(5) . ?
N00W C02P 1.330(6) . ?
O00X C063 1.273(7) . ?
O00Y C043 1.245(6) . ?
O00Z C06P 1.274(6) . ?
O010 C04A 1.246(5) . ?
N011 C02D 1.389(5) . ?
N011 C04G 1.330(6) . ?
N012 C02C 1.379(6) . ?
N012 C03S 1.345(6) . ?
N013 C02R 1.374(6) . ?
N013 C03V 1.334(6) . ?
O014 C068 1.250(6) . ?
O015 C07I 1.220(7) . ?
N016 C034 1.334(6) . ?
N016 C03Y 1.373(6) . ?
O018 C063 1.258(6) . ?
N019 C05J 1.330(6) . ?
N019 C06C 1.368(7) . ?
O01A C05G 1.231(6) . ?
O01B C05Q 1.261(6) . ?
N01D C01Y 1.376(6) . ?
N01D C06A 1.337(7) . ?
O01E C05W 1.241(6) . ?
N01F C061 1.340(6) . ?
N01F C077 1.365(7) . ?
N01G C04J 1.355(6) . ?
N01G C069 1.340(6) . ?
O01H C06P 1.258(6) . ?
O01I C07M 1.232(7) . ?
N01J C04D 1.364(6) . ?
N01J C05E 1.338(6) . ?
O01K C07G 1.242(7) . ?
N01M C05N 1.344(6) . ?
N01M C07H 1.349(7) . ?
O01O C05U 1.243(6) . ?
N01P C07D 1.454(7) . ?
N01P C07G 1.310(7) . ?
N01P C07Q 1.465(7) . ?
C01Q C01V 1.406(6) . ?
C01Q C02B 1.413(6) . ?
C01Q C03C 1.517(6) . ?
C01R C02C 1.429(6) . ?
C01R C02G 1.403(6) . ?
C01S C01W 1.397(6) . ?
C01S C01Z 1.434(6) . ?
C01T C01Y 1.403(7) . ?
C01T C02M 1.402(6) . ?
C01V C04K 1.428(6) . ?
C01W C024 1.417(6) . ?
C01W C03C 1.525(6) . ?
C01Y C032 1.419(6) . ?
C01Z C03Q 1.378(6) . ?
C01Z C04A 1.496(7) . ?
C020 C028 1.431(6) . ?
C020 C033 1.416(6) . ?
C020 C05V 1.425(7) . ?
N021 C07I 1.320(7) . ?
N021 C07R 1.463(8) . ?
N021 C083 1.453(7) . ?
C023 C02K 1.422(6) . ?
C023 C02T 1.429(6) . ?
C023 C040 1.427(6) . ?
C024 C042 1.436(6) . ?
C024 C04B 1.419(6) . ?
C025 C02I 1.422(6) . ?
C025 C02O 1.483(6) . ?
C025 C03E 1.382(6) . ?
C026 C02Y 1.513(6) . ?
C026 C038 1.428(6) . ?
C026 C03N 1.384(6) . ?
C027 H027 0.9300 . ?
C027 C04H 1.413(6) . ?
C028 C02J 1.524(6) . ?
C028 C02Z 1.389(6) . ?
C029 H029 0.9300 . ?
C029 C02B 1.434(6) . ?
C029 C04Z 1.377(7) . ?
C02A C02L 1.387(7) . ?
C02A C036 1.521(6) . ?
C02A C04C 1.434(6) . ?
C02B C031 1.417(6) . ?
C02C C02W 1.385(6) . ?
C02D C03H 1.382(7) . ?
C02D C04J 1.428(7) . ?
C02E C03P 1.510(6) . ?
C02F H02F 0.9300 . ?
C02F C02G 1.411(6) . ?
C02F C04H 1.358(6) . ?
C02G C047 1.417(6) . ?
C02H C04I 1.383(7) . ?
C02H C05R 1.440(7) . ?
C02I C02K 1.402(6) . ?
C02J H02A 0.9700 . ?
C02J H02B 0.9700 . ?
C02J C02K 1.505(6) . ?
C02L C03U 1.427(6) . ?
C02M C02Q 1.398(7) . ?
C02M C05B 1.448(6) . ?
C02N H02N 0.9300 . ?
C02N C02S 1.420(6) . ?
C02N C05A 1.361(7) . ?
C02P H02P 0.9300 . ?
C02P C04S 1.402(6) . ?
C02Q H02Q 0.9300 . ?
C02Q C04S 1.371(6) . ?
C02R C03Y 1.416(7) . ?
C02R C046 1.413(7) . ?
C02S C03M 1.430(6) . ?
C02S C03X 1.422(7) . ?
C02T C03E 1.404(6) . ?
C02T C05I 1.409(7) . ?
C02U C03P 1.439(6) . ?
C02U C03X 1.402(6) . ?
C02V H02V 0.9300 . ?
C02V C03L 1.424(7) . ?
C02V C05F 1.378(7) . ?
C02W C04P 1.438(7) . ?
C02W C05L 1.422(6) . ?
O02X C07Y 1.223(9) . ?
C02Y H02C 0.9700 . ?
C02Y H02D 0.9700 . ?
C02Y C03X 1.531(6) . ?
C02Z C04Y 1.430(6) . ?
C030 C039 1.436(7) . ?
C030 C041 1.388(7) . ?
C031 C037 1.411(7) . ?
C031 C04O 1.425(7) . ?
C032 C035 1.428(7) . ?
C032 C05K 1.394(8) . ?
C033 H033 0.9300 . ?
C033 C06D 1.372(6) . ?
C034 H034 0.9300 . ?
C034 C05Z 1.390(7) . ?
C035 H035 0.9300 . ?
C035 C05B 1.333(7) . ?
C036 H03A 0.9700 . ?
C036 H03B 0.9700 . ?
C036 C03B 1.509(6) . ?
C037 H037 0.9300 . ?
C037 C04K 1.371(7) . ?
C038 C03I 1.416(7) . ?
C038 C05C 1.416(6) . ?
C039 C043 1.487(7) . ?
C039 C05S 1.367(7) . ?
N03A C07M 1.333(7) . ?
N03A C07X 1.400(8) . ?
N03A C08J 1.437(9) . ?
C03B C03R 1.391(7) . ?
C03B C045 1.411(7) . ?
C03C H03C 0.9700 . ?
C03C H03D 0.9700 . ?
N03D C07S 1.318(8) . ?
N03D C081 1.437(8) . ?
N03D C08E 1.445(8) . ?
C03E H03E 0.9300 . ?
O03F C066 1.237(7) . ?
C03G H03F 0.9700 . ?
C03G H03G 0.9700 . ?
C03G C03W 1.515(6) . ?
C03G C04I 1.530(7) . ?
C03H C04W 1.400(7) . ?
C03H C06V 1.452(7) . ?
C03I H03I 0.9300 . ?
C03I C05O 1.365(7) . ?
C03J C03O 1.422(6) . ?
C03J C04F 1.417(6) . ?
C03J C059 1.398(7) . ?
C03K H03K 0.9300 . ?
C03K C03M 1.409(7) . ?
C03K C03P 1.360(7) . ?
C03L C03W 1.434(6) . ?
C03L C044 1.411(7) . ?
C03M C060 1.408(7) . ?
C03N C03Z 1.430(7) . ?
C03O C049 1.422(6) . ?
C03O C04T 1.409(7) . ?
C03Q H03Q 0.9300 . ?
C03Q C04B 1.410(7) . ?
C03R C05P 1.430(7) . ?
C03S H03S 0.9300 . ?
C03S C054 1.386(7) . ?
C03U C04V 1.374(6) . ?
C03U C05G 1.490(7) . ?
C03V H03V 0.9300 . ?
C03V C055 1.403(7) . ?
C03W C04U 1.392(7) . ?
C03Y C058 1.401(7) . ?
C03Z C066 1.503(7) . ?
C03Z C06H 1.368(7) . ?
C040 H040 0.9300 . ?
C040 C05D 1.373(7) . ?
C041 C051 1.517(7) . ?
C041 C06F 1.429(7) . ?
C042 H042 0.9300 . ?
C042 C053 1.348(6) . ?
C044 C04R 1.399(7) . ?
C044 C06E 1.451(7) . ?
C045 C067 1.427(7) . ?
C045 C06N 1.423(7) . ?
C046 C062 1.403(7) . ?
C046 C06K 1.433(7) . ?
C047 H047 0.9300 . ?
C047 C04P 1.364(7) . ?
C048 C04E 1.424(6) . ?
C048 C059 1.378(6) . ?
C048 C06P 1.485(7) . ?
C049 C04E 1.393(7) . ?
C049 C051 1.530(6) . ?
C04B C05M 1.411(6) . ?
C04C C04X 1.424(7) . ?
C04C C057 1.419(7) . ?
C04D C06C 1.435(7) . ?
C04D C06O 1.399(7) . ?
C04F H04F 0.9300 . ?
C04F C052 1.356(7) . ?
C04G H04G 0.9300 . ?
C04G C056 1.399(7) . ?
C04H H04H 0.9300 . ?
C04I C06I 1.439(6) . ?
C04J C05X 1.413(6) . ?
C04K C05W 1.505(7) . ?
C04L H04L 0.9300 . ?
C04L C04O 1.365(7) . ?
C04L C04Z 1.400(7) . ?
C04M H04M 0.9300 . ?
C04M C04T 1.363(6) . ?
C04M C052 1.411(7) . ?
O04N C07S 1.249(8) . ?
C04O H04O 0.9300 . ?
C04P H04P 0.9300 . ?
C04Q C04R 1.381(7) . ?
C04Q C04U 1.426(6) . ?
C04Q C068 1.481(7) . ?
C04R H04R 0.9300 . ?
C04S H04S 0.9300 . ?
C04T H04T 0.9300 . ?
C04V H04V 0.9300 . ?
C04V C04X 1.400(7) . ?
C04W H04W 0.9300 . ?
C04W C056 1.358(7) . ?
C04X C06T 1.427(7) . ?
C04Y C05U 1.489(7) . ?
C04Y C06W 1.371(7) . ?
C04Z H04Z 0.9300 . ?
N050 C07Y 1.387(9) . ?
N050 C089 1.433(9) . ?
N050 C08G 1.392(9) . ?
C051 H05A 0.9700 . ?
C051 H05B 0.9700 . ?
C052 H052 0.9300 . ?
C053 H053 0.9300 . ?
C053 C05T 1.418(7) . ?
C054 H054 0.9300 . ?
C054 C05L 1.363(7) . ?
C055 H055 0.9300 . ?
C055 C062 1.353(7) . ?
C056 H056 0.9300 . ?
C057 H057 0.9300 . ?
C057 C07A 1.372(7) . ?
C058 C06G 1.445(8) . ?
C058 C070 1.395(8) . ?
C059 H059 0.9300 . ?
C05A H05C 0.9300 . ?
C05A C06J 1.421(7) . ?
C05B H05E 0.9300 . ?
C05C C06H 1.410(7) . ?
C05C C06Z 1.415(7) . ?
C05D H05D 0.9300 . ?
C05D C05Y 1.407(7) . ?
C05E H05G 0.9300 . ?
C05E C071 1.394(8) . ?
C05F H05F 0.9300 . ?
C05F C06M 1.407(7) . ?
C05H H05H 0.9300 . ?
C05H C06D 1.398(8) . ?
C05H C07E 1.352(7) . ?
C05I H05I 0.9300 . ?
C05I C05Y 1.374(7) . ?
C05J H05J 0.9300 . ?
C05J C06Q 1.407(7) . ?
C05K H05K 0.9300 . ?
C05K C06R 1.369(7) . ?
C05L H05L 0.9300 . ?
C05M H05M 0.9300 . ?
C05M C05T 1.353(7) . ?
C05N H05N 0.9300 . ?
C05N C076 1.390(8) . ?
C05O H05O 0.9300 . ?
C05O C06X 1.410(7) . ?
C05P C063 1.503(8) . ?
C05P C064 1.387(8) . ?
C05Q C05R 1.471(8) . ?
C05R C078 1.372(7) . ?
C05S H05S 0.9300 . ?
C05S C072 1.398(8) . ?
C05T H05T 0.9300 . ?
C05V C06W 1.389(7) . ?
C05V C07E 1.421(7) . ?
C05X C06L 1.402(7) . ?
C05X C06S 1.424(8) . ?
C05Y H05Y 0.9300 . ?
C05Z H05Z 0.9300 . ?
C05Z C070 1.370(8) . ?
C060 H060 0.9300 . ?
C060 C06J 1.367(7) . ?
C061 H061 0.9300 . ?
C061 C07N 1.402(8) . ?
C062 H062 0.9300 . ?
C064 H064 0.9300 . ?
C064 C067 1.405(8) . ?
C065 H065 0.9300 . ?
C065 C06B 1.415(8) . ?
C065 C06Q 1.350(9) . ?
C067 C07B 1.427(8) . ?
C069 H069 0.9300 . ?
C069 C073 1.403(7) . ?
C06A H06A 0.9300 . ?
C06A C06R 1.409(7) . ?
C06B C06C 1.396(7) . ?
C06B C07K 1.432(8) . ?
C06D H06D 0.9300 . ?
C06E H06E 0.9300 . ?
C06E C06M 1.354(7) . ?
C06F C072 1.435(8) . ?
C06F C07L 1.432(8) . ?
C06G H06G 0.9300 . ?
C06G C06K 1.338(8) . ?
C06H H06H 0.9300 . ?
C06I C074 1.436(8) . ?
C06I C079 1.422(8) . ?
C06J H06J 0.9300 . ?
C06K H06K 0.9300 . ?
C06L H06L 0.9300 . ?
C06L C073 1.362(8) . ?
C06M H06M 0.9300 . ?
C06N H06N 0.9300 . ?
C06N C075 1.379(7) . ?
C06O C06Y 1.405(8) . ?
C06O C07O 1.424(8) . ?
C06Q H06Q 0.9300 . ?
C06R H06R 0.9300 . ?
C06S H06S 0.9300 . ?
C06S C06V 1.361(8) . ?
C06T H06T 0.9300 . ?
C06T C07J 1.368(8) . ?
C06V H06V 0.9300 . ?
C06W H06W 0.9300 . ?
C06X H06X 0.9300 . ?
C06X C06Z 1.364(8) . ?
C06Y H06Y 0.9300 . ?
C06Y C071 1.365(8) . ?
C06Z H06Z 0.9300 . ?
C070 H070 0.9300 . ?
C071 H071 0.9300 . ?
C072 C07P 1.432(8) . ?
C073 H073 0.9300 . ?
C074 C078 1.390(8) . ?
C074 C07Z 1.424(8) . ?
C075 H075 0.9300 . ?
C075 C07F 1.409(8) . ?
C076 H076 0.9300 . ?
C076 C07U 1.359(9) . ?
C077 C07H 1.421(8) . ?
C077 C08F 1.388(8) . ?
C078 H078 0.9300 . ?
C079 H079 0.9300 . ?
C079 C07T 1.384(7) . ?
C07A H07A 0.9300 . ?
C07A C07J 1.410(8) . ?
C07B H07B 0.9300 . ?
C07B C07F 1.360(9) . ?
C07D H07S 0.9600 . ?
C07D H07W 0.9600 . ?
C07D H07X 0.9600 . ?
C07E H07E 0.9300 . ?
C07F H07F 0.9300 . ?
C07G H07Y 0.9300 . ?
C07H C080 1.405(9) . ?
C07I H07I 0.9300 . ?
C07J H07J 0.9300 . ?
C07K H07K 0.9300 . ?
C07K C07O 1.354(8) . ?
C07L H07L 0.9300 . ?
C07L C07V 1.379(9) . ?
C07M H07M 0.9300 . ?
C07N H07N 0.9300 . ?
C07N C08A 1.343(9) . ?
C07O H07O 0.9300 . ?
C07P H07P 0.9300 . ?
C07P C084 1.347(10) . ?
C07Q H07 0.9600 . ?
C07Q H 0.9599 . ?
C07Q HA 0.9600 . ?
C07R H07C 0.9600 . ?
C07R H07D 0.9600 . ?
C07R H07G 0.9600 . ?
C07S H1AA 0.9300 . ?
C07T H07T 0.9300 . ?
C07T C082 1.403(10) . ?
C07U H07U 0.9300 . ?
C07U C080 1.405(9) . ?
C07V H07V 0.9300 . ?
C07V C084 1.386(11) . ?
C07X H07H 0.9600 . ?
C07X H07Q 0.9600 . ?
C07X H07R 0.9600 . ?
C07Y H0AA 0.9300 . ?
C07Z H07Z 0.9300 . ?
C07Z C082 1.352(10) . ?
C080 C08M 1.435(10) . ?
C081 H08O 0.9600 . ?
C081 H08P 0.9600 . ?
C081 H08Q 0.9600 . ?
C082 H082 0.9300 . ?
C083 H08B 0.9600 . ?
C083 H08C 0.9600 . ?
C083 H08D 0.9600 . ?
C084 H084 0.9300 . ?
C089 H08H 0.9600 . ?
C089 H08I 0.9600 . ?
C089 H08J 0.9600 . ?
C08A H08A 0.9300 . ?
C08A C08F 1.418(10) . ?
C08E H08S 0.9600 . ?
C08E H08T 0.9600 . ?
C08E H08U 0.9600 . ?
C08F C08R 1.436(11) . ?
C08G H08K 0.9600 . ?
C08G H08L 0.9600 . ?
C08G H08N 0.9600 . ?
C08J H08E 0.9600 . ?
C08J H08F 0.9600 . ?
C08J H08G 0.9600 . ?
C08M H08M 0.9300 . ?
C08M C08R 1.315(11) . ?
C08R H08R 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?

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
N00T Fe01 N00W 93.02(15) . . ?
N00T Fe01 N01D 174.78(16) . . ?
N00W Fe01 N01D 82.77(16) . . ?
N012 Fe01 N00T 82.94(14) . . ?
N012 Fe01 N00W 88.93(14) . . ?
N012 Fe01 N016 175.22(14) . . ?
N012 Fe01 N01D 93.87(15) . . ?
N013 Fe01 N00T 90.77(15) . . ?
N013 Fe01 N00W 175.65(16) . . ?
N013 Fe01 N012 93.65(15) . . ?
N013 Fe01 N016 83.63(16) . . ?
N013 Fe01 N01D 93.56(16) . . ?
N016 Fe01 N00T 93.15(15) . . ?
N016 Fe01 N00W 94.02(15) . . ?
N016 Fe01 N01D 90.23(15) . . ?
N011 Fe02 N019 93.09(15) . . ?
N011 Fe02 N01F 175.64(17) . . ?
N011 Fe02 N01J 87.00(16) . . ?
N011 Fe02 N01M 95.77(17) . . ?
N019 Fe02 N01J 82.49(17) . . ?
N01F Fe02 N019 91.05(16) . . ?
N01F Fe02 N01J 94.90(17) . . ?
N01F Fe02 N01M 82.55(18) . . ?
N01G Fe02 N011 82.86(16) . . ?
N01G Fe02 N019 172.82(18) . . ?
N01G Fe02 N01F 93.16(16) . . ?
N01G Fe02 N01J 91.35(16) . . ?
N01G Fe02 N01M 92.11(17) . . ?
N01M Fe02 N019 94.21(17) . . ?
N01M Fe02 N01J 175.81(16) . . ?
O008 Ti03 O00J 168.92(14) . . ?
O008 Ti03 O00K 84.86(14) . . ?
O008 Ti03 O00N 96.21(13) . . ?
O009 Ti03 O008 94.44(13) . . ?
O009 Ti03 O00E 94.47(14) . . ?
O009 Ti03 O00J 84.50(13) . . ?
O009 Ti03 O00K 95.65(14) . . ?
O009 Ti03 O00N 169.35(14) . . ?
O00E Ti03 O008 94.29(13) . . ?
O00E Ti03 O00J 96.79(13) . . ?
O00E Ti03 O00K 169.88(14) . . ?
O00E Ti03 O00N 85.05(14) . . ?
O00K Ti03 O00J 84.27(14) . . ?
O00N Ti03 O00J 84.99(14) . . ?
O00N Ti03 O00K 85.01(14) . . ?
O007 Ti04 O00A 94.57(13) . . ?
O007 Ti04 O00D 93.54(13) . . ?
O007 Ti04 O00F 85.57(13) . . ?
O007 Ti04 O00P 96.49(13) . . ?
O007 Ti04 O00R 171.57(14) . . ?
O00A Ti04 O00F 96.18(13) . . ?
O00A Ti04 O00P 168.93(14) . . ?
O00A Ti04 O00R 84.28(13) . . ?
O00D Ti04 O00A 95.27(13) . . ?
O00D Ti04 O00F 168.55(13) . . ?
O00D Ti04 O00P 84.41(13) . . ?
O00D Ti04 O00R 94.88(14) . . ?
O00F Ti04 O00P 84.35(14) . . ?
O00F Ti04 O00R 86.25(14) . . ?
O00P Ti04 O00R 84.72(13) . . ?
O00C Ti05 O00L 169.14(15) . . ?
O00C Ti05 O00M 94.71(14) . . ?
O00C Ti05 O00O 84.27(13) . . ?
O00H Ti05 O00C 95.12(14) . . ?
O00H Ti05 O00I 94.76(14) . . ?
O00H Ti05 O00L 95.74(14) . . ?
O00H Ti05 O00M 85.07(14) . . ?
O00H Ti05 O00O 170.70(14) . . ?
O00I Ti05 O00C 94.69(14) . . ?
O00I Ti05 O00L 84.21(14) . . ?
O00I Ti05 O00M 170.58(15) . . ?
O00I Ti05 O00O 94.54(14) . . ?
O00M Ti05 O00L 86.43(14) . . ?
O00M Ti05 O00O 85.73(14) . . ?
O00O Ti05 O00L 85.05(14) . . ?
O00B Ti06 O00Q 94.84(14) . . ?
O00B Ti06 O00U 85.14(14) . . ?
O00B Ti06 O00X 95.20(14) . . ?
O00B Ti06 O00Z 170.18(16) . . ?
O00G Ti06 O00B 94.97(13) . . ?
O00G Ti06 O00Q 95.30(15) . . ?
O00G Ti06 O00U 168.43(15) . . ?
O00G Ti06 O00X 84.81(16) . . ?
O00G Ti06 O00Z 94.84(16) . . ?
O00Q Ti06 O00U 96.22(16) . . ?
O00Q Ti06 O00X 169.90(14) . . ?
O00Q Ti06 O00Z 84.69(13) . . ?
O00U Ti06 O00X 83.66(16) . . ?
O00U Ti06 O00Z 85.17(16) . . ?
O00X Ti06 O00Z 85.24(14) . . ?
C01V O007 Ti04 136.1(3) . . ?
C02H O008 Ti03 138.1(3) . . ?
C01S O009 Ti03 137.6(3) . . ?
C02Z O00A Ti04 138.5(3) . . ?
C03N O00B Ti06 137.6(3) . . ?
C02I O00C Ti05 137.6(3) . . ?
C02L O00D Ti04 138.4(3) . . ?
C030 O00E Ti03 137.9(3) . . ?
C05W O00F Ti04 134.8(3) . . ?
C03R O00G Ti06 138.0(3) . . ?
C02U O00H Ti05 137.0(3) . . ?
C04U O00I Ti05 136.2(3) . . ?
C04A O00J Ti03 135.2(3) . . ?
C05Q O00K Ti03 134.5(3) . . ?
C068 O00L Ti05 133.3(3) . . ?
C02E O00M Ti05 135.4(3) . . ?
C043 O00N Ti03 134.7(3) . . ?
C02O O00O Ti05 134.6(3) . . ?
C05G O00P Ti04 135.3(3) . . ?
C04E O00Q Ti06 136.2(3) . . ?
C05U O00R Ti04 134.9(3) . . ?
C01R N00T Fe01 113.2(3) . . ?
C027 N00T Fe01 130.2(3) . . ?
C027 N00T C01R 116.5(4) . . ?
C066 O00U Ti06 132.5(3) . . ?
C01T N00W Fe01 112.6(3) . . ?
C02P N00W Fe01 130.4(3) . . ?
C02P N00W C01T 117.0(4) . . ?
C063 O00X Ti06 134.7(3) . . ?
C06P O00Z Ti06 133.4(3) . . ?
C02D N011 Fe02 112.4(3) . . ?
C04G N011 Fe02 131.7(3) . . ?
C04G N011 C02D 115.7(4) . . ?
C02C N012 Fe01 112.9(3) . . ?
C03S N012 Fe01 130.9(3) . . ?
C03S N012 C02C 116.1(4) . . ?
C02R N013 Fe01 112.4(3) . . ?
C03V N013 Fe01 131.1(3) . . ?
C03V N013 C02R 116.5(4) . . ?
C034 N016 Fe01 130.5(3) . . ?
C034 N016 C03Y 117.2(4) . . ?
C03Y N016 Fe01 112.3(3) . . ?
C05J N019 Fe02 130.1(4) . . ?
C05J N019 C06C 116.7(4) . . ?
C06C N019 Fe02 113.2(3) . . ?
C01Y N01D Fe01 112.4(3) . . ?
C06A N01D Fe01 130.2(4) . . ?
C06A N01D C01Y 117.4(4) . . ?
C061 N01F Fe02 129.8(4) . . ?
C061 N01F C077 117.2(5) . . ?
C077 N01F Fe02 112.9(3) . . ?
C04J N01G Fe02 112.8(3) . . ?
C069 N01G Fe02 130.2(3) . . ?
C069 N01G C04J 116.9(4) . . ?
C04D N01J Fe02 113.3(3) . . ?
C05E N01J Fe02 130.1(4) . . ?
C05E N01J C04D 116.5(5) . . ?
C05N N01M Fe02 130.1(4) . . ?
C05N N01M C07H 116.8(5) . . ?
C07H N01M Fe02 113.0(4) . . ?
C07D N01P C07Q 118.2(4) . . ?
C07G N01P C07D 121.8(5) . . ?
C07G N01P C07Q 120.0(5) . . ?
C01V C01Q C02B 118.9(4) . . ?
C01V C01Q C03C 119.0(4) . . ?
C02B C01Q C03C 122.1(4) . . ?
N00T C01R C02C 115.5(4) . . ?
N00T C01R C02G 124.5(4) . . ?
C02G C01R C02C 120.0(4) . . ?
O009 C01S C01W 118.6(4) . . ?
O009 C01S C01Z 120.0(4) . . ?
C01W C01S C01Z 121.4(4) . . ?
N00W C01T C01Y 116.2(4) . . ?
N00W C01T C02M 122.4(4) . . ?
C02M C01T C01Y 121.3(4) . . ?
O007 C01V C01Q 118.7(4) . . ?
O007 C01V C04K 120.8(4) . . ?
C01Q C01V C04K 120.5(4) . . ?
C01S C01W C024 118.4(4) . . ?
C01S C01W C03C 119.6(4) . . ?
C024 C01W C03C 122.0(4) . . ?
N01D C01Y C01T 115.9(4) . . ?
N01D C01Y C032 123.4(5) . . ?
C01T C01Y C032 120.6(4) . . ?
C01S C01Z C04A 122.1(4) . . ?
C03Q C01Z C01S 119.0(4) . . ?
C03Q C01Z C04A 118.9(4) . . ?
C033 C020 C028 123.2(4) . . ?
C033 C020 C05V 117.7(4) . . ?
C05V C020 C028 119.1(4) . . ?
C07I N021 C07R 120.5(5) . . ?
C07I N021 C083 121.2(6) . . ?
C083 N021 C07R 117.7(5) . . ?
C02K C023 C02T 120.3(4) . . ?
C02K C023 C040 122.3(4) . . ?
C040 C023 C02T 117.4(4) . . ?
C01W C024 C042 122.3(4) . . ?
C01W C024 C04B 120.5(4) . . ?
C04B C024 C042 117.1(4) . . ?
C02I C025 C02O 122.7(4) . . ?
C03E C025 C02I 119.0(4) . . ?
C03E C025 C02O 118.2(4) . . ?
C038 C026 C02Y 121.6(4) . . ?
C03N C026 C02Y 119.4(4) . . ?
C03N C026 C038 119.0(4) . . ?
N00T C027 H027 118.6 . . ?
N00T C027 C04H 122.9(4) . . ?
C04H C027 H027 118.6 . . ?
C020 C028 C02J 120.6(4) . . ?
C02Z C028 C020 119.5(4) . . ?
C02Z C028 C02J 119.9(4) . . ?
C02B C029 H029 119.6 . . ?
C04Z C029 H029 119.6 . . ?
C04Z C029 C02B 120.9(4) . . ?
C02L C02A C036 119.3(4) . . ?
C02L C02A C04C 119.2(4) . . ?
C04C C02A C036 121.5(4) . . ?
C01Q C02B C029 122.2(4) . . ?
C01Q C02B C031 120.3(4) . . ?
C031 C02B C029 117.5(4) . . ?
N012 C02C C01R 115.2(4) . . ?
N012 C02C C02W 124.0(4) . . ?
C02W C02C C01R 120.9(4) . . ?
N011 C02D C04J 114.2(4) . . ?
C03H C02D N011 123.7(5) . . ?
C03H C02D C04J 122.0(4) . . ?
O00M C02E C03P 119.2(4) . . ?
O00V C02E O00M 122.2(4) . . ?
O00V C02E C03P 118.6(5) . . ?
C02G C02F H02F 120.0 . . ?
C04H C02F H02F 120.0 . . ?
C04H C02F C02G 120.0(4) . . ?
C01R C02G C02F 116.6(4) . . ?
C01R C02G C047 118.4(4) . . ?
C02F C02G C047 125.0(4) . . ?
O008 C02H C04I 117.8(4) . . ?
O008 C02H C05R 119.5(4) . . ?
C04I C02H C05R 122.7(4) . . ?
O00C C02I C025 120.5(4) . . ?
O00C C02I C02K 117.9(4) . . ?
C02K C02I C025 121.5(4) . . ?
C028 C02J H02A 108.7 . . ?
C028 C02J H02B 108.7 . . ?
H02A C02J H02B 107.6 . . ?
C02K C02J C028 114.3(3) . . ?
C02K C02J H02A 108.7 . . ?
C02K C02J H02B 108.7 . . ?
C023 C02K C02J 121.7(4) . . ?
C02I C02K C023 118.4(4) . . ?
C02I C02K C02J 119.9(4) . . ?
O00D C02L C02A 118.5(4) . . ?
O00D C02L C03U 120.1(4) . . ?
C02A C02L C03U 121.4(4) . . ?
C01T C02M C05B 117.2(5) . . ?
C02Q C02M C01T 118.8(4) . . ?
C02Q C02M C05B 124.1(4) . . ?
C02S C02N H02N 119.2 . . ?
C05A C02N H02N 119.2 . . ?
C05A C02N C02S 121.6(4) . . ?
O00O C02O C025 118.6(4) . . ?
O00S C02O O00O 119.5(4) . . ?
O00S C02O C025 121.9(4) . . ?
N00W C02P H02P 118.0 . . ?
N00W C02P C04S 124.0(4) . . ?
C04S C02P H02P 118.0 . . ?
C02M C02Q H02Q 120.5 . . ?
C04S C02Q C02M 118.9(4) . . ?
C04S C02Q H02Q 120.5 . . ?
N013 C02R C03Y 115.9(4) . . ?
N013 C02R C046 123.1(5) . . ?
C046 C02R C03Y 120.9(5) . . ?
C02N C02S C03M 117.4(5) . . ?
C02N C02S C03X 123.6(4) . . ?
C03X C02S C03M 119.1(4) . . ?
C03E C02T C023 118.9(4) . . ?
C03E C02T C05I 121.1(4) . . ?
C05I C02T C023 120.0(4) . . ?
O00H C02U C03P 121.1(4) . . ?
O00H C02U C03X 119.6(4) . . ?
C03X C02U C03P 119.2(5) . . ?
C03L C02V H02V 119.8 . . ?
C05F C02V H02V 119.8 . . ?
C05F C02V C03L 120.5(5) . . ?
C02C C02W C04P 118.4(4) . . ?
C02C C02W C05L 117.7(4) . . ?
C05L C02W C04P 123.9(5) . . ?
C026 C02Y H02C 108.9 . . ?
C026 C02Y H02D 108.9 . . ?
C026 C02Y C03X 113.3(4) . . ?
H02C C02Y H02D 107.7 . . ?
C03X C02Y H02C 108.9 . . ?
C03X C02Y H02D 108.9 . . ?
O00A C02Z C028 119.1(4) . . ?
O00A C02Z C04Y 120.0(4) . . ?
C028 C02Z C04Y 120.9(4) . . ?
O00E C030 C039 120.2(4) . . ?
O00E C030 C041 118.9(4) . . ?
C041 C030 C039 120.9(5) . . ?
C02B C031 C04O 120.0(4) . . ?
C037 C031 C02B 119.0(4) . . ?
C037 C031 C04O 120.9(4) . . ?
C01Y C032 C035 117.1(5) . . ?
C05K C032 C01Y 116.3(5) . . ?
C05K C032 C035 126.6(4) . . ?
C020 C033 H033 119.3 . . ?
C06D C033 C020 121.4(5) . . ?
C06D C033 H033 119.3 . . ?
N016 C034 H034 118.8 . . ?
N016 C034 C05Z 122.5(5) . . ?
C05Z C034 H034 118.8 . . ?
C032 C035 H035 118.8 . . ?
C05B C035 C032 122.5(4) . . ?
C05B C035 H035 118.8 . . ?
C02A C036 H03A 108.5 . . ?
C02A C036 H03B 108.5 . . ?
H03A C036 H03B 107.5 . . ?
C03B C036 C02A 115.1(4) . . ?
C03B C036 H03A 108.5 . . ?
C03B C036 H03B 108.5 . . ?
C031 C037 H037 119.3 . . ?
C04K C037 C031 121.5(4) . . ?
C04K C037 H037 119.3 . . ?
C03I C038 C026 122.7(4) . . ?
C05C C038 C026 119.8(4) . . ?
C05C C038 C03I 117.5(4) . . ?
C030 C039 C043 122.0(4) . . ?
C05S C039 C030 119.7(5) . . ?
C05S C039 C043 118.3(5) . . ?
C07M N03A C07X 122.6(6) . . ?
C07M N03A C08J 119.1(6) . . ?
C07X N03A C08J 118.2(5) . . ?
C03R C03B C036 118.7(4) . . ?
C03R C03B C045 118.8(4) . . ?
C045 C03B C036 122.5(5) . . ?
C01Q C03C C01W 113.6(4) . . ?
C01Q C03C H03C 108.8 . . ?
C01Q C03C H03D 108.8 . . ?
C01W C03C H03C 108.8 . . ?
C01W C03C H03D 108.8 . . ?
H03C C03C H03D 107.7 . . ?
C07S N03D C081 121.1(6) . . ?
C07S N03D C08E 120.5(6) . . ?
C081 N03D C08E 118.3(6) . . ?
C025 C03E C02T 121.8(4) . . ?
C025 C03E H03E 119.1 . . ?
C02T C03E H03E 119.1 . . ?
H03F C03G H03G 107.5 . . ?
C03W C03G H03F 108.4 . . ?
C03W C03G H03G 108.4 . . ?
C03W C03G C04I 115.4(4) . . ?
C04I C03G H03F 108.4 . . ?
C04I C03G H03G 108.4 . . ?
C02D C03H C04W 118.0(4) . . ?
C02D C03H C06V 117.7(5) . . ?
C04W C03H C06V 124.2(5) . . ?
C038 C03I H03I 119.3 . . ?
C05O C03I C038 121.5(5) . . ?
C05O C03I H03I 119.3 . . ?
C04F C03J C03O 119.5(4) . . ?
C059 C03J C03O 118.8(4) . . ?
C059 C03J C04F 121.7(4) . . ?
C03M C03K H03K 118.5 . . ?
C03P C03K H03K 118.5 . . ?
C03P C03K C03M 123.0(4) . . ?
C02V C03L C03W 121.9(4) . . ?
C044 C03L C02V 118.8(4) . . ?
C044 C03L C03W 119.3(4) . . ?
C03K C03M C02S 118.3(5) . . ?
C060 C03M C02S 119.6(4) . . ?
C060 C03M C03K 122.0(4) . . ?
O00B C03N C026 118.9(4) . . ?
O00B C03N C03Z 119.8(4) . . ?
C026 C03N C03Z 121.2(5) . . ?
C049 C03O C03J 119.4(4) . . ?
C04T C03O C03J 118.1(4) . . ?
C04T C03O C049 122.4(4) . . ?
C02U C03P C02E 121.2(5) . . ?
C03K C03P C02E 119.4(4) . . ?
C03K C03P C02U 119.4(4) . . ?
C01Z C03Q H03Q 119.4 . . ?
C01Z C03Q C04B 121.3(4) . . ?
C04B C03Q H03Q 119.4 . . ?
O00G C03R C03B 118.6(4) . . ?
O00G C03R C05P 119.5(5) . . ?
C03B C03R C05P 121.9(5) . . ?
N012 C03S H03S 118.4 . . ?
N012 C03S C054 123.3(5) . . ?
C054 C03S H03S 118.4 . . ?
C02L C03U C05G 123.0(4) . . ?
C04V C03U C02L 118.9(4) . . ?
C04V C03U C05G 118.0(4) . . ?
N013 C03V H03V 118.2 . . ?
N013 C03V C055 123.5(5) . . ?
C055 C03V H03V 118.2 . . ?
C03L C03W C03G 122.7(4) . . ?
C04U C03W C03G 118.8(4) . . ?
C04U C03W C03L 118.3(4) . . ?
C02S C03X C02Y 121.0(4) . . ?
C02U C03X C02S 120.7(4) . . ?
C02U C03X C02Y 118.3(4) . . ?
N016 C03Y C02R 115.7(4) . . ?
N016 C03Y C058 123.6(5) . . ?
C058 C03Y C02R 120.7(5) . . ?
C03N C03Z C066 121.3(5) . . ?
C06H C03Z C03N 119.0(5) . . ?
C06H C03Z C066 119.7(5) . . ?
C023 C040 H040 119.5 . . ?
C05D C040 C023 121.0(5) . . ?
C05D C040 H040 119.5 . . ?
C030 C041 C051 119.5(5) . . ?
C030 C041 C06F 118.8(5) . . ?
C06F C041 C051 121.6(5) . . ?
C024 C042 H042 119.5 . . ?
C053 C042 C024 121.1(4) . . ?
C053 C042 H042 119.5 . . ?
O00N C043 C039 119.8(4) . . ?
O00Y C043 O00N 120.2(5) . . ?
O00Y C043 C039 120.0(5) . . ?
C03L C044 C06E 119.3(4) . . ?
C04R C044 C03L 119.9(4) . . ?
C04R C044 C06E 120.8(5) . . ?
C03B C045 C067 120.0(5) . . ?
C03B C045 C06N 122.4(4) . . ?
C06N C045 C067 117.6(5) . . ?
C02R C046 C06K 117.5(5) . . ?
C062 C046 C02R 117.5(5) . . ?
C062 C046 C06K 125.0(5) . . ?
C02G C047 H047 119.1 . . ?
C04P C047 C02G 121.8(4) . . ?
C04P C047 H047 119.1 . . ?
C04E C048 C06P 122.0(4) . . ?
C059 C048 C04E 118.3(4) . . ?
C059 C048 C06P 119.4(4) . . ?
C03O C049 C051 120.8(4) . . ?
C04E C049 C03O 119.5(4) . . ?
C04E C049 C051 119.6(4) . . ?
O00J C04A C01Z 119.2(4) . . ?
O010 C04A O00J 121.4(5) . . ?
O010 C04A C01Z 119.4(5) . . ?
C03Q C04B C024 119.2(4) . . ?
C03Q C04B C05M 120.7(4) . . ?
C05M C04B C024 120.1(4) . . ?
C04X C04C C02A 119.1(5) . . ?
C057 C04C C02A 123.1(4) . . ?
C057 C04C C04X 117.8(4) . . ?
N01J C04D C06C 115.4(5) . . ?
N01J C04D C06O 124.3(5) . . ?
C06O C04D C06C 120.3(5) . . ?
O00Q C04E C048 120.3(4) . . ?
O00Q C04E C049 118.7(4) . . ?
C049 C04E C048 121.0(4) . . ?
C03J C04F H04F 119.7 . . ?
C052 C04F C03J 120.6(4) . . ?
C052 C04F H04F 119.7 . . ?
N011 C04G H04G 118.2 . . ?
N011 C04G C056 123.6(4) . . ?
C056 C04G H04G 118.2 . . ?
C027 C04H H04H 120.3 . . ?
C02F C04H C027 119.5(4) . . ?
C02F C04H H04H 120.3 . . ?
C02H C04I C03G 119.8(4) . . ?
C02H C04I C06I 117.8(5) . . ?
C06I C04I C03G 122.3(5) . . ?
N01G C04J C02D 116.2(4) . . ?
N01G C04J C05X 124.1(5) . . ?
C05X C04J C02D 119.6(5) . . ?
C01V C04K C05W 122.1(4) . . ?
C037 C04K C01V 119.4(4) . . ?
C037 C04K C05W 118.5(4) . . ?
C04O C04L H04L 119.9 . . ?
C04O C04L C04Z 120.2(5) . . ?
C04Z C04L H04L 119.9 . . ?
C04T C04M H04M 119.6 . . ?
C04T C04M C052 120.8(5) . . ?
C052 C04M H04M 119.6 . . ?
C031 C04O H04O 119.7 . . ?
C04L C04O C031 120.6(5) . . ?
C04L C04O H04O 119.7 . . ?
C02W C04P H04P 119.7 . . ?
C047 C04P C02W 120.6(4) . . ?
C047 C04P H04P 119.7 . . ?
C04R C04Q C04U 117.9(5) . . ?
C04R C04Q C068 119.4(4) . . ?
C04U C04Q C068 122.6(4) . . ?
C044 C04R H04R 119.0 . . ?
C04Q C04R C044 122.0(5) . . ?
C04Q C04R H04R 119.0 . . ?
C02P C04S H04S 120.6 . . ?
C02Q C04S C02P 118.9(5) . . ?
C02Q C04S H04S 120.6 . . ?
C03O C04T H04T 119.5 . . ?
C04M C04T C03O 120.9(4) . . ?
C04M C04T H04T 119.5 . . ?
O00I C04U C03W 118.2(4) . . ?
O00I C04U C04Q 119.7(4) . . ?
C03W C04U C04Q 122.0(4) . . ?
C03U C04V H04V 119.1 . . ?
C03U C04V C04X 121.8(5) . . ?
C04X C04V H04V 119.1 . . ?
C03H C04W H04W 120.5 . . ?
C056 C04W C03H 119.1(5) . . ?
C056 C04W H04W 120.5 . . ?
C04C C04X C06T 119.7(5) . . ?
C04V C04X C04C 119.6(4) . . ?
C04V C04X C06T 120.7(5) . . ?
C02Z C04Y C05U 122.7(4) . . ?
C06W C04Y C02Z 118.4(5) . . ?
C06W C04Y C05U 118.9(5) . . ?
C029 C04Z C04L 120.8(5) . . ?
C029 C04Z H04Z 119.6 . . ?
C04L C04Z H04Z 119.6 . . ?
C07Y N050 C089 126.7(6) . . ?
C07Y N050 C08G 117.6(7) . . ?
C08G N050 C089 115.6(7) . . ?
C041 C051 C049 114.4(4) . . ?
C041 C051 H05A 108.7 . . ?
C041 C051 H05B 108.7 . . ?
C049 C051 H05A 108.7 . . ?
C049 C051 H05B 108.7 . . ?
H05A C051 H05B 107.6 . . ?
C04F C052 C04M 120.0(4) . . ?
C04F C052 H052 120.0 . . ?
C04M C052 H052 120.0 . . ?
C042 C053 H053 119.5 . . ?
C042 C053 C05T 120.9(5) . . ?
C05T C053 H053 119.5 . . ?
C03S C054 H054 119.7 . . ?
C05L C054 C03S 120.6(5) . . ?
C05L C054 H054 119.7 . . ?
C03V C055 H055 120.1 . . ?
C062 C055 C03V 119.8(5) . . ?
C062 C055 H055 120.1 . . ?
C04G C056 H056 120.1 . . ?
C04W C056 C04G 119.8(5) . . ?
C04W C056 H056 120.1 . . ?
C04C C057 H057 119.2 . . ?
C07A C057 C04C 121.7(5) . . ?
C07A C057 H057 119.2 . . ?
C03Y C058 C06G 117.3(5) . . ?
C070 C058 C03Y 117.0(5) . . ?
C070 C058 C06G 125.8(5) . . ?
C03J C059 H059 118.7 . . ?
C048 C059 C03J 122.7(4) . . ?
C048 C059 H059 118.7 . . ?
C02N C05A H05C 119.7 . . ?
C02N C05A C06J 120.6(5) . . ?
C06J C05A H05C 119.7 . . ?
C02M C05B H05E 119.3 . . ?
C035 C05B C02M 121.4(5) . . ?
C035 C05B H05E 119.3 . . ?
C06H C05C C038 119.0(5) . . ?
C06H C05C C06Z 121.2(5) . . ?
C06Z C05C C038 119.8(5) . . ?
C040 C05D H05D 119.4 . . ?
C040 C05D C05Y 121.2(5) . . ?
C05Y C05D H05D 119.4 . . ?
N01J C05E H05G 118.5 . . ?
N01J C05E C071 123.0(5) . . ?
C071 C05E H05G 118.5 . . ?
C02V C05F H05F 119.7 . . ?
C02V C05F C06M 120.6(5) . . ?
C06M C05F H05F 119.7 . . ?
O00P C05G C03U 118.6(4) . . ?
O01A C05G O00P 121.0(5) . . ?
O01A C05G C03U 120.3(4) . . ?
C06D C05H H05H 120.0 . . ?
C07E C05H H05H 120.0 . . ?
C07E C05H C06D 119.9(5) . . ?
C02T C05I H05I 119.4 . . ?
C05Y C05I C02T 121.1(5) . . ?
C05Y C05I H05I 119.4 . . ?
N019 C05J H05J 118.8 . . ?
N019 C05J C06Q 122.4(6) . . ?
C06Q C05J H05J 118.8 . . ?
C032 C05K H05K 119.5 . . ?
C06R C05K C032 121.0(5) . . ?
C06R C05K H05K 119.5 . . ?
C02W C05L H05L 120.8 . . ?
C054 C05L C02W 118.3(5) . . ?
C054 C05L H05L 120.8 . . ?
C04B C05M H05M 119.5 . . ?
C05T C05M C04B 120.9(5) . . ?
C05T C05M H05M 119.5 . . ?
N01M C05N H05N 119.0 . . ?
N01M C05N C076 121.9(5) . . ?
C076 C05N H05N 119.0 . . ?
C03I C05O H05O 119.6 . . ?
C03I C05O C06X 120.8(5) . . ?
C06X C05O H05O 119.6 . . ?
C03R C05P C063 122.2(5) . . ?
C064 C05P C03R 118.1(5) . . ?
C064 C05P C063 119.7(5) . . ?
O00K C05Q C05R 119.9(5) . . ?
O01B C05Q O00K 120.7(5) . . ?
O01B C05Q C05R 119.4(5) . . ?
C02H C05R C05Q 122.9(4) . . ?
C078 C05R C02H 118.0(5) . . ?
C078 C05R C05Q 119.0(5) . . ?
C039 C05S H05S 119.3 . . ?
C039 C05S C072 121.4(5) . . ?
C072 C05S H05S 119.3 . . ?
C053 C05T H05T 120.1 . . ?
C05M C05T C053 119.7(5) . . ?
C05M C05T H05T 120.1 . . ?
O00R C05U C04Y 119.4(4) . . ?
O01O C05U O00R 120.0(5) . . ?
O01O C05U C04Y 120.6(5) . . ?
C06W C05V C020 118.9(4) . . ?
C06W C05V C07E 122.4(5) . . ?
C07E C05V C020 118.7(5) . . ?
O00F C05W C04K 119.0(5) . . ?
O01E C05W O00F 122.6(5) . . ?
O01E C05W C04K 118.5(5) . . ?
C04J C05X C06S 117.7(5) . . ?
C06L C05X C04J 116.7(5) . . ?
C06L C05X C06S 125.6(5) . . ?
C05D C05Y H05Y 120.3 . . ?
C05I C05Y C05D 119.3(5) . . ?
C05I C05Y H05Y 120.3 . . ?
C034 C05Z H05Z 119.9 . . ?
C070 C05Z C034 120.2(5) . . ?
C070 C05Z H05Z 119.9 . . ?
C03M C060 H060 119.3 . . ?
C06J C060 C03M 121.4(4) . . ?
C06J C060 H060 119.3 . . ?
N01F C061 H061 118.5 . . ?
N01F C061 C07N 123.1(5) . . ?
C07N C061 H061 118.5 . . ?
C046 C062 H062 120.2 . . ?
C055 C062 C046 119.5(5) . . ?
C055 C062 H062 120.2 . . ?
O00X C063 C05P 119.9(4) . . ?
O018 C063 O00X 121.9(6) . . ?
O018 C063 C05P 118.2(6) . . ?
C05P C064 H064 119.2 . . ?
C05P C064 C067 121.7(5) . . ?
C067 C064 H064 119.2 . . ?
C06B C065 H065 120.1 . . ?
C06Q C065 H065 120.1 . . ?
C06Q C065 C06B 119.8(5) . . ?
O00U C066 C03Z 119.8(5) . . ?
O03F C066 O00U 121.0(5) . . ?
O03F C066 C03Z 119.2(6) . . ?
C064 C067 C045 119.1(5) . . ?
C064 C067 C07B 122.0(5) . . ?
C07B C067 C045 118.8(6) . . ?
O00L C068 C04Q 119.7(4) . . ?
O014 C068 O00L 121.3(5) . . ?
O014 C068 C04Q 119.0(5) . . ?
N01G C069 H069 118.7 . . ?
N01G C069 C073 122.6(5) . . ?
C073 C069 H069 118.7 . . ?
N01D C06A H06A 118.7 . . ?
N01D C06A C06R 122.7(5) . . ?
C06R C06A H06A 118.7 . . ?
C065 C06B C07K 125.4(5) . . ?
C06C C06B C065 115.9(6) . . ?
C06C C06B C07K 118.7(5) . . ?
N019 C06C C04D 115.5(4) . . ?
N019 C06C C06B 124.8(5) . . ?
C06B C06C C04D 119.6(5) . . ?
C033 C06D C05H 120.4(5) . . ?
C033 C06D H06D 119.8 . . ?
C05H C06D H06D 119.8 . . ?
C044 C06E H06E 120.1 . . ?
C06M C06E C044 119.9(5) . . ?
C06M C06E H06E 120.1 . . ?
C041 C06F C072 119.6(5) . . ?
C041 C06F C07L 122.4(6) . . ?
C07L C06F C072 117.9(5) . . ?
C058 C06G H06G 118.9 . . ?
C06K C06G C058 122.3(5) . . ?
C06K C06G H06G 118.9 . . ?
C03Z C06H C05C 121.9(5) . . ?
C03Z C06H H06H 119.1 . . ?
C05C C06H H06H 119.1 . . ?
C074 C06I C04I 119.3(5) . . ?
C079 C06I C04I 122.1(5) . . ?
C079 C06I C074 118.7(5) . . ?
C05A C06J H06J 120.4 . . ?
C060 C06J C05A 119.2(5) . . ?
C060 C06J H06J 120.4 . . ?
C046 C06K H06K 119.3 . . ?
C06G C06K C046 121.4(5) . . ?
C06G C06K H06K 119.3 . . ?
C05X C06L H06L 120.2 . . ?
C073 C06L C05X 119.5(5) . . ?
C073 C06L H06L 120.2 . . ?
C05F C06M H06M 119.5 . . ?
C06E C06M C05F 121.0(5) . . ?
C06E C06M H06M 119.5 . . ?
C045 C06N H06N 119.1 . . ?
C075 C06N C045 121.8(5) . . ?
C075 C06N H06N 119.1 . . ?
C04D C06O C06Y 116.8(5) . . ?
C04D C06O C07O 119.1(6) . . ?
C06Y C06O C07O 124.1(6) . . ?
O00Z C06P C048 120.9(4) . . ?
O01H C06P O00Z 120.1(5) . . ?
O01H C06P C048 119.0(5) . . ?
C05J C06Q H06Q 119.8 . . ?
C065 C06Q C05J 120.3(5) . . ?
C065 C06Q H06Q 119.8 . . ?
C05K C06R C06A 119.1(5) . . ?
C05K C06R H06R 120.5 . . ?
C06A C06R H06R 120.5 . . ?
C05X C06S H06S 118.7 . . ?
C06V C06S C05X 122.6(5) . . ?
C06V C06S H06S 118.7 . . ?
C04X C06T H06T 119.9 . . ?
C07J C06T C04X 120.2(5) . . ?
C07J C06T H06T 119.9 . . ?
C03H C06V H06V 119.9 . . ?
C06S C06V C03H 120.2(5) . . ?
C06S C06V H06V 119.9 . . ?
C04Y C06W C05V 123.0(5) . . ?
C04Y C06W H06W 118.5 . . ?
C05V C06W H06W 118.5 . . ?
C05O C06X H06X 120.4 . . ?
C06Z C06X C05O 119.2(5) . . ?
C06Z C06X H06X 120.4 . . ?
C06O C06Y H06Y 120.3 . . ?
C071 C06Y C06O 119.4(6) . . ?
C071 C06Y H06Y 120.3 . . ?
C05C C06Z H06Z 119.4 . . ?
C06X C06Z C05C 121.2(5) . . ?
C06X C06Z H06Z 119.4 . . ?
C058 C070 H070 120.2 . . ?
C05Z C070 C058 119.6(5) . . ?
C05Z C070 H070 120.2 . . ?
C05E C071 H071 120.1 . . ?
C06Y C071 C05E 119.9(5) . . ?
C06Y C071 H071 120.1 . . ?
C05S C072 C06F 119.3(5) . . ?
C05S C072 C07P 121.6(6) . . ?
C07P C072 C06F 119.0(6) . . ?
C069 C073 H073 120.0 . . ?
C06L C073 C069 120.0(5) . . ?
C06L C073 H073 120.0 . . ?
C078 C074 C06I 119.8(5) . . ?
C078 C074 C07Z 121.2(6) . . ?
C07Z C074 C06I 118.9(6) . . ?
C06N C075 H075 120.0 . . ?
C06N C075 C07F 120.0(6) . . ?
C07F C075 H075 120.0 . . ?
C05N C076 H076 119.4 . . ?
C07U C076 C05N 121.2(6) . . ?
C07U C076 H076 119.4 . . ?
N01F C077 C07H 115.3(5) . . ?
N01F C077 C08F 123.4(6) . . ?
C08F C077 C07H 121.3(6) . . ?
C05R C078 C074 122.1(6) . . ?
C05R C078 H078 119.0 . . ?
C074 C078 H078 119.0 . . ?
C06I C079 H079 120.0 . . ?
C07T C079 C06I 120.0(6) . . ?
C07T C079 H079 120.0 . . ?
C057 C07A H07A 120.0 . . ?
C057 C07A C07J 119.9(6) . . ?
C07J C07A H07A 120.0 . . ?
C067 C07B H07B 119.1 . . ?
C07F C07B C067 121.8(6) . . ?
C07F C07B H07B 119.1 . . ?
N01P C07D H07S 109.5 . . ?
N01P C07D H07W 109.5 . . ?
N01P C07D H07X 109.5 . . ?
H07S C07D H07W 109.5 . . ?
H07S C07D H07X 109.5 . . ?
H07W C07D H07X 109.5 . . ?
C05H C07E C05V 121.7(5) . . ?
C05H C07E H07E 119.1 . . ?
C05V C07E H07E 119.1 . . ?
C075 C07F H07F 120.1 . . ?
C07B C07F C075 119.8(6) . . ?
C07B C07F H07F 120.1 . . ?
O01K C07G N01P 125.8(6) . . ?
O01K C07G H07Y 117.1 . . ?
N01P C07G H07Y 117.1 . . ?
N01M C07H C077 116.0(5) . . ?
N01M C07H C080 124.7(5) . . ?
C080 C07H C077 119.3(5) . . ?
O015 C07I N021 125.7(6) . . ?
O015 C07I H07I 117.1 . . ?
N021 C07I H07I 117.1 . . ?
C06T C07J C07A 120.7(5) . . ?
C06T C07J H07J 119.7 . . ?
C07A C07J H07J 119.7 . . ?
C06B C07K H07K 119.1 . . ?
C07O C07K C06B 121.8(5) . . ?
C07O C07K H07K 119.1 . . ?
C06F C07L H07L 120.1 . . ?
C07V C07L C06F 119.9(7) . . ?
C07V C07L H07L 120.1 . . ?
O01I C07M N03A 125.7(6) . . ?
O01I C07M H07M 117.1 . . ?
N03A C07M H07M 117.1 . . ?
C061 C07N H07N 120.6 . . ?
C08A C07N C061 118.9(6) . . ?
C08A C07N H07N 120.6 . . ?
C06O C07O H07O 119.8 . . ?
C07K C07O C06O 120.5(6) . . ?
C07K C07O H07O 119.8 . . ?
C072 C07P H07P 119.8 . . ?
C084 C07P C072 120.5(7) . . ?
C084 C07P H07P 119.8 . . ?
N01P C07Q H07 109.4 . . ?
N01P C07Q H 109.7 . . ?
N01P C07Q HA 109.3 . . ?
H07 C07Q H 109.5 . . ?
H07 C07Q HA 109.5 . . ?
H C07Q HA 109.5 . . ?
N021 C07R H07C 109.5 . . ?
N021 C07R H07D 109.5 . . ?
N021 C07R H07G 109.5 . . ?
H07C C07R H07D 109.5 . . ?
H07C C07R H07G 109.5 . . ?
H07D C07R H07G 109.5 . . ?
N03D C07S H1AA 117.1 . . ?
O04N C07S N03D 125.9(7) . . ?
O04N C07S H1AA 117.1 . . ?
C079 C07T H07T 119.8 . . ?
C079 C07T C082 120.3(6) . . ?
C082 C07T H07T 119.8 . . ?
C076 C07U H07U 120.6 . . ?
C076 C07U C080 118.9(6) . . ?
C080 C07U H07U 120.6 . . ?
C07L C07V H07V 119.3 . . ?
C07L C07V C084 121.3(7) . . ?
C084 C07V H07V 119.3 . . ?
N03A C07X H07H 109.5 . . ?
N03A C07X H07Q 109.5 . . ?
N03A C07X H07R 109.5 . . ?
H07H C07X H07Q 109.5 . . ?
H07H C07X H07R 109.5 . . ?
H07Q C07X H07R 109.5 . . ?
O02X C07Y N050 129.5(7) . . ?
O02X C07Y H0AA 115.2 . . ?
N050 C07Y H0AA 115.2 . . ?
C074 C07Z H07Z 119.8 . . ?
C082 C07Z C074 120.5(7) . . ?
C082 C07Z H07Z 119.8 . . ?
C07H C080 C07U 116.5(6) . . ?
C07H C080 C08M 117.7(6) . . ?
C07U C080 C08M 125.8(7) . . ?
N03D C081 H08O 109.5 . . ?
N03D C081 H08P 109.5 . . ?
N03D C081 H08Q 109.5 . . ?
H08O C081 H08P 109.5 . . ?
H08O C081 H08Q 109.5 . . ?
H08P C081 H08Q 109.5 . . ?
C07T C082 H082 119.3 . . ?
C07Z C082 C07T 121.4(6) . . ?
C07Z C082 H082 119.3 . . ?
N021 C083 H08B 109.5 . . ?
N021 C083 H08C 109.5 . . ?
N021 C083 H08D 109.5 . . ?
H08B C083 H08C 109.5 . . ?
H08B C083 H08D 109.5 . . ?
H08C C083 H08D 109.5 . . ?
C07P C084 C07V 121.3(7) . . ?
C07P C084 H084 119.4 . . ?
C07V C084 H084 119.4 . . ?
N050 C089 H08H 109.5 . . ?
N050 C089 H08I 109.5 . . ?
N050 C089 H08J 109.5 . . ?
H08H C089 H08I 109.5 . . ?
H08H C089 H08J 109.5 . . ?
H08I C089 H08J 109.5 . . ?
C07N C08A H08A 119.8 . . ?
C07N C08A C08F 120.5(7) . . ?
C08F C08A H08A 119.8 . . ?
N03D C08E H08S 109.5 . . ?
N03D C08E H08T 109.5 . . ?
N03D C08E H08U 109.5 . . ?
H08S C08E H08T 109.5 . . ?
H08S C08E H08U 109.5 . . ?
H08T C08E H08U 109.5 . . ?
C077 C08F C08A 116.8(7) . . ?
C077 C08F C08R 118.0(7) . . ?
C08A C08F C08R 125.2(7) . . ?
N050 C08G H08K 109.5 . . ?
N050 C08G H08L 109.5 . . ?
N050 C08G H08N 109.5 . . ?
H08K C08G H08L 109.5 . . ?
H08K C08G H08N 109.5 . . ?
H08L C08G H08N 109.5 . . ?
N03A C08J H08E 109.5 . . ?
N03A C08J H08F 109.5 . . ?
N03A C08J H08G 109.5 . . ?
H08E C08J H08F 109.5 . . ?
H08E C08J H08G 109.5 . . ?
H08F C08J H08G 109.5 . . ?
C080 C08M H08M 118.7 . . ?
C08R C08M C080 122.7(8) . . ?
C08R C08M H08M 118.7 . . ?
C08F C08R H08R 119.5 . . ?
C08M C08R C08F 121.0(7) . . ?
C08M C08R H08R 119.5 . . ?
H1A O1 H1B 104.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.459
_oxdiff_exptl_absorpt_empirical_full_min 0.537
# start Validation Reply Form
_vrf_THETM01_fe-ti4l6_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5747
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT023_fe-ti4l6_sq         
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.57 Ang-1 
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cgh16-43-10_sq
_database_code_depnum_ccdc_archive 'CCDC 2107095'
loop_
_audit_author_name
_audit_author_address
'Guang-Hui Chen'
;Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-02-18 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C48 H48 Fe N6), C138 H72 O36 Ti4, 4(C4 H9 N O)'
_chemical_formula_sum            'C250 H204 Fe2 N16 O40 Ti4'
_chemical_formula_weight         4375.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'ti Fe o n c'
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'
Fe Fe -1.1336 3.1974 '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'
Ti Ti 0.2191 1.8069 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.8755(10)
_cell_length_b                   25.7801(10)
_cell_length_c                   25.8788(10)
_cell_angle_alpha                79.355(3)
_cell_angle_beta                 83.215(4)
_cell_angle_gamma                85.683(4)
_cell_volume                     12921.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14095
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      64.1960
_cell_measurement_theta_min      2.1670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            120694
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        64.865
_diffrn_reflns_theta_max         64.865
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1734
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    2.50    --  -41.29 -56.00 -75.00  100
  2  ω    -69.00  32.00   1.00    2.50    --  -41.29  56.00  66.00  101
  3  ω      6.00  82.00   1.00    2.50    --   41.29 -99.00  60.00   76
  4  ω      6.00  82.00   1.00    2.50    --   41.29 -99.00 150.00   76
  5  ω     14.00 113.00   1.00    7.00    --   87.26 -45.00 -90.00   99
  6  ω     27.00 112.00   1.00    7.00    --   87.26-125.00  30.00   85
  7  ω     11.00 120.00   1.00    7.00    --   87.26 -77.00  60.00  109
  8  ω     27.00 112.00   1.00    7.00    --   87.26-125.00  90.00   85
  9  ω     15.00 116.00   1.00    7.00    --   87.26 -61.00 120.00  101
 10  ω    103.00 163.00   1.00    7.00    --   87.26  77.00  60.00   60
 11  ω     27.00 112.00   1.00    7.00    --   87.26-125.00-120.00   85
 12  ω     61.00 160.00   1.00    7.00    --   87.26  45.00 120.00   99
 13  ω     58.00 160.00   1.00    7.00    --   87.26  61.00-150.00  102
 14  ω      5.00 106.00   1.00    7.00    --   87.26 -94.00 -90.00  101
 15  ω     35.00 169.00   1.00    7.00    --   87.26  15.00-180.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0177851000
_diffrn_orient_matrix_UB_12      -0.0497792000
_diffrn_orient_matrix_UB_13      0.0409766000
_diffrn_orient_matrix_UB_21      -0.0761168000
_diffrn_orient_matrix_UB_22      0.0146023000
_diffrn_orient_matrix_UB_23      -0.0035601000
_diffrn_orient_matrix_UB_31      0.0010849000
_diffrn_orient_matrix_UB_32      -0.0318913000
_diffrn_orient_matrix_UB_33      -0.0449359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21067
_reflns_number_total             42767
_reflns_odcompleteness_completeness 90.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2835
_refine_ls_number_reflns         42767
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.1358
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3807
_refine_ls_wR_factor_ref         0.4488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N014) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C067) \\sim Ueq,
Uanis(C059) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C06W) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C08S) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C076) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C048) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C050) \\sim Ueq, Uanis(C08P) \\sim Ueq, Uanis(C08Q) \\sim Ueq,
Uanis(C08A) \\sim Ueq, Uanis(C06U) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C05L) \\sim Ueq, Uanis(C073) \\sim Ueq, Uanis(O02X) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C068) \\sim Ueq, Uanis(O01U) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(O07N) \\sim Ueq, Uanis(N06G) \\sim Ueq, Uanis(C08R) \\sim Ueq,
Uanis(C09D) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C09K) \\sim Ueq, Uanis(N026)
\\sim Ueq, Uanis(C07V) \\sim Ueq, Uanis(C090) \\sim Ueq, Uanis(C09A) \\sim Ueq,
Uanis(O08D) \\sim Ueq, Uanis(C09Q) \\sim Ueq, Uanis(O06O) \\sim Ueq,
Uanis(N06F) \\sim Ueq, Uanis(C08U) \\sim Ueq, Uanis(C095) \\sim Ueq,
Uanis(C097) \\sim Ueq, Uanis(C099) \\sim Ueq, Uanis(C098) \\sim Ueq,
Uanis(N08E) \\sim Ueq, Uanis(C092) \\sim Ueq, Uanis(C09C) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(O08J) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
Uanis(C04Z) \\sim Ueq, Uanis(C080) \\sim Ueq, Uanis(C071) \\sim Ueq,
Uanis(C091) \\sim Ueq, Uanis(C07Y) \\sim Ueq, Uanis(C08W) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C071) \\sim Ueq, Uanis(C091) \\sim Ueq, Uanis(C07Y) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O07N, N06G, C08R, C09D, C8, C09K, C098, N08E, C092, C09C, C15, O08J, O06O,
 N06F, C08U, C095, C097, C099, O08D, N026, C07V, C090, C09A, C09Q
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
4.a Riding coordinates:
 C03T(H03W,H03X,H03Y), C04F(H04A,H04B,H04C), C05E(H05E,H05G,H05H), C05H(H05I,
 H05J,H05K), C069(H06D,H06E,H06F), C085(H08S,H08T,H08U), C090(H09A,H09B,H09C),
 C092(H09Y,HH,HI), C098(H09Z,HJ,HK), C09Q(H09G,H09H,H09I)
4.b Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01B), C02E(H02A,H02B), C030(H03A,H03B), C035(H03C,H03D), C03A(H03E,
 H03F), C03D(H03G,H03H)
4.c Aromatic/amide H refined with riding coordinates:
 C01K(H01K), C01S(H01S), C028(H028), C02C(H02C), C02G(H02G), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02U(H02U), C02Z(H02Z), C033(H033),
 C036(H036), C037(H037), C039(H039), C03I(H03I), C03M(H03M), C03N(H03R),
 C03P(H03P), C03U(H03U), C03X(H03Z), C041(H041), C042(H042), C044(H044),
 C045(H045), C047(H047), C049(H049), C04G(H04G), C04H(H04H), C04I(H04I),
 C04N(H04N), C04P(H04P), C04S(H04S), C04T(H04T), C04W(H04W), C04X(H04X),
 C055(H055), C057(H057), C05A(H05A), C05F(H05F), C05M(H05M), C05P(H05P),
 C05R(H05R), C05U(H05U), C05V(H05V), C05W(H05W), C05Z(H05Z), C062(H062),
 C065(H065), C06H(H06H), C06I(H06I), C06K(H06K), C06M(H06M), C06N(H06N),
 C06P(H06P), C06R(H06R), C06U(H06U), C06Y(H06Y), C06Z(H06Z), C071(H071),
 C076(H076), C077(H077), C078(H078), C07B(H07B), C07F(H07F), C07H(H07H),
 C07I(H07I), C07K(H07K), C07M(H07M), C07O(H07O), C07T(H07T), C07X(H07X),
 C07Y(H07Y), C07Z(H07Z), C082(H082), C089(H089), C08A(H08A), C08B(H08B),
 C08I(H08I), C08N(H08N), C08P(H08P), C08Q(H08Q), C08W(H08W), C091(H091)
4.d Idealised Me refined as rotating group:
 C034(H03N,H03O,H03Q), C03K(H03J,H03K,H03L), C03R(H03S,H03T,H03V), C053(H05B,
 H05C,H05D), C063(H06A,H06B,H06C), C064(H06G,H06J,H06L), C06W(H06O,H06Q,H06S),
 C07C(H07A,H07C,H07D), C07E(H07E,H07G,H07J), C083(H08C,H08D,H08E), C087(H08V,
 H08X,H08Y), C088(H08Z,H,HA), C08H(H08,HB,HC), C08K(H08F,H08G,H08H), C08L(H0AA,
 HD,HE), C08S(H1AA,HF,HG), C08T(H08J,H08K,H08L), C08Y(H08M,H08O,H08R),
 C095(H09J,H09K,H09L), C097(H09M,H09N,H09O), C099(H09P,H09Q,H09R), C09A(H09D,
 H09E,H09F), C09D(H09S,H09T,H09U), C09K(H09V,H09W,H09X), C8(H8A,H8B,H8C),
 C15(H15A,H15B,H15C)
;
_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
Fe01 Fe 0.22247(6) 0.66677(5) 1.25227(5) 0.0683(4) Uani 1 1 d . . . . .
Fe02 Fe 0.28472(6) 0.28644(5) 0.72889(5) 0.0693(4) Uani 1 1 d . . . . .
Ti03 Ti 0.48356(8) 0.62181(6) 0.68389(6) 0.0746(4) Uani 1 1 d . . . . .
Ti04 Ti 0.16047(8) 0.85715(6) 0.56907(7) 0.0753(4) Uani 1 1 d . . . . .
Ti05 Ti 0.41850(10) 0.93273(7) 0.79680(7) 0.0872(5) Uani 1 1 d . . . . .
Ti06 Ti 0.11775(9) 0.68472(7) 0.90692(7) 0.0868(5) Uani 1 1 d . . . . .
O007 O 0.2240(3) 0.8019(2) 0.5667(2) 0.0681(13) Uani 1 1 d . . . . .
O008 O 0.1942(3) 0.6485(2) 0.8805(2) 0.0724(14) Uani 1 1 d . . . . .
O009 O 0.3616(3) 0.8890(2) 0.8443(2) 0.0833(16) Uani 1 1 d . . . . .
O00A O 0.1950(4) 0.8944(2) 0.4958(3) 0.0876(18) Uani 1 1 d . . . . .
O00B O 0.6403(3) 0.6589(3) 0.5625(2) 0.0860(17) Uani 1 1 d . . . . .
O00C O 0.5047(3) 0.6796(2) 0.7125(2) 0.0780(15) Uani 1 1 d . . . . .
N00D N 0.2875(3) 0.7025(3) 1.2833(2) 0.0631(15) Uani 1 1 d . . . . .
O00E O 0.4405(3) 0.6678(2) 0.6308(2) 0.0803(16) Uani 1 1 d . . . . .
O00F O 0.4041(3) 0.6100(2) 0.7284(2) 0.0836(17) Uani 1 1 d . . . . .
O00G O 0.2188(3) 0.8994(2) 0.5920(3) 0.0854(18) Uani 1 1 d . . . . .
O00H O 0.4680(4) 0.5569(3) 0.6584(2) 0.0870(18) Uani 1 1 d . . . . .
N00I N 0.2323(3) 0.6035(3) 1.3066(2) 0.0623(15) Uani 1 1 d . . . . .
O00J O 0.5435(4) 0.5782(3) 0.7321(2) 0.0909(18) Uani 1 1 d . . . . .
O00K O 0.1194(3) 0.8361(3) 0.6346(2) 0.0866(17) Uani 1 1 d . . . . .
O00L O 0.5633(4) 0.6283(3) 0.6298(3) 0.097(2) Uani 1 1 d . . . . .
O00M O 0.0848(4) 0.9135(2) 0.5625(3) 0.0911(18) Uani 1 1 d . . . . .
N00N N 0.3626(3) 0.3283(2) 0.6944(3) 0.0669(17) Uani 1 1 d . . . . .
O00O O 0.3735(4) 0.9976(3) 0.8232(3) 0.099(2) Uani 1 1 d . . . . .
N00P N 0.3460(3) 0.2312(3) 0.7606(3) 0.0706(18) Uani 1 1 d . . . . .
O00Q O 0.0919(3) 0.7129(2) 0.8383(3) 0.0928(19) Uani 1 1 d . . . . .
O00R O 0.1609(3) 0.7445(2) 0.9103(2) 0.0917(19) Uani 1 1 d . . . . .
O00S O 0.3090(4) 1.0690(3) 0.8337(3) 0.104(2) Uani 1 1 d . . . . .
O00T O 0.1362(4) 0.6448(3) 0.9766(3) 0.099(2) Uani 1 1 d . . . . .
N00U N 0.2889(3) 0.2418(3) 0.6749(3) 0.0711(18) Uani 1 1 d . . . . .
N00V N 0.3034(3) 0.6492(3) 1.2073(2) 0.0718(17) Uani 1 1 d . . . . .
O00W O 0.1047(3) 0.8193(2) 0.5312(3) 0.0860(18) Uani 1 1 d . . . . .
O00X O 0.3559(4) 0.9475(3) 0.7458(2) 0.100(2) Uani 1 1 d . . . . .
O00Y O 0.4795(4) 0.9266(3) 0.8535(3) 0.105(2) Uani 1 1 d . . . . .
O00Z O 0.4869(4) 0.9803(3) 0.7548(3) 0.106(2) Uani 1 1 d . . . . .
N010 N 0.2876(3) 0.3305(3) 0.7827(3) 0.0720(17) Uani 1 1 d . . . . .
N011 N 0.2052(4) 0.2504(4) 0.7651(3) 0.083(2) Uani 1 1 d . . . . .
O012 O 0.0028(4) 0.9718(2) 0.5797(3) 0.100(2) Uani 1 1 d . . . . .
N013 N 0.1594(4) 0.6329(4) 1.2162(3) 0.080(2) Uani 1 1 d . . . . .
N014 N 0.2164(4) 0.3359(3) 0.6976(3) 0.079(2) Uani 1 1 d . U . . .
O015 O 0.2566(4) 0.9398(3) 0.4274(3) 0.105(2) Uani 1 1 d . . . . .
O016 O 0.0361(4) 0.7173(3) 0.9456(3) 0.106(2) Uani 1 1 d . . . . .
N018 N 0.1458(3) 0.6843(3) 1.3023(3) 0.0741(18) Uani 1 1 d . . . . .
O019 O 0.0861(4) 0.7787(3) 0.4646(3) 0.113(3) Uani 1 1 d . . . . .
O01A O 0.5600(4) 1.0176(3) 0.6895(3) 0.111(2) Uani 1 1 d . . . . .
C01B C 0.1823(4) 0.6003(3) 1.3491(3) 0.064(2) Uani 1 1 d . . . . .
O01D O 0.4135(5) 0.5044(3) 0.6226(3) 0.119(3) Uani 1 1 d . . . . .
N01F N 0.2045(4) 0.7266(4) 1.1969(3) 0.089(2) Uani 1 1 d . . . . .
C01G C 0.3363(4) 0.7333(3) 0.5871(3) 0.0608(18) Uani 1 1 d . . . . .
H01A H 0.334160 0.704153 0.616776 0.073 Uiso 1 1 calc R . . . .
H01B H 0.320796 0.765347 0.600561 0.073 Uiso 1 1 calc R . . . .
C01H C 0.3519(4) 0.6997(3) 1.2576(3) 0.0599(18) Uani 1 1 d . . . . .
O01I O 0.4651(4) 0.8802(3) 0.7649(3) 0.105(2) Uani 1 1 d . . . . .
O01J O 0.0577(4) 0.6264(3) 0.9053(4) 0.119(3) Uani 1 1 d . . . . .
C01K C 0.2793(4) 0.5641(3) 1.3088(3) 0.066(2) Uani 1 1 d . . . . .
H01K H 0.312581 0.564659 1.280221 0.079 Uiso 1 1 calc R . . . .
C01L C 0.3831(4) 0.3612(3) 0.7236(3) 0.067(2) Uani 1 1 d . . . . .
C01M C 0.4239(4) 0.6658(3) 1.1839(3) 0.0652(19) Uani 1 1 d . . . . .
C01N C 0.3301(4) 0.1971(3) 0.6862(3) 0.068(2) Uani 1 1 d . . . . .
C01O C 0.3604(4) 0.6707(3) 1.2158(3) 0.0660(19) Uani 1 1 d . . . . .
C01P C 0.2823(4) 0.5216(3) 1.3513(3) 0.070(2) Uani 1 1 d . . . . .
C01Q C 0.1808(4) 0.5591(3) 1.3914(3) 0.069(2) Uani 1 1 d . . . . .
C01R C 0.1347(4) 0.6451(4) 1.3454(4) 0.071(2) Uani 1 1 d . . . . .
C01S C 0.4023(4) 0.3235(3) 0.6492(3) 0.070(2) Uani 1 1 d . . . . .
H01S H 0.390076 0.300668 0.628389 0.084 Uiso 1 1 calc R . . . .
C01T C 0.4066(4) 0.7235(3) 1.2702(3) 0.0619(18) Uani 1 1 d . . . . .
O01U O 0.1813(5) 0.5934(4) 1.0415(3) 0.141(4) Uani 1 1 d . U . . .
C01V C 0.3588(4) 0.5699(3) 0.8876(3) 0.0632(19) Uani 1 1 d . . . . .
C01W C 0.3533(4) 0.3995(3) 0.8051(3) 0.071(2) Uani 1 1 d . . . . .
C01X C 0.3401(4) 0.3640(3) 0.7720(3) 0.0636(19) Uani 1 1 d . . . . .
C01Y C 0.4277(4) 0.6370(4) 1.1433(3) 0.076(2) Uani 1 1 d . . . . .
C01Z C 0.3960(5) 0.7528(3) 1.3121(3) 0.073(2) Uani 1 1 d . . . . .
C020 C 0.4403(4) 0.3915(3) 0.7091(3) 0.0635(19) Uani 1 1 d . . . . .
C021 C 0.0828(4) 0.6478(4) 1.3870(4) 0.076(2) Uani 1 1 d . . . . .
C023 C 0.4296(5) 0.7762(3) 0.5188(3) 0.074(2) Uani 1 1 d . . . . .
C024 C 0.3629(4) 0.1924(3) 0.7319(3) 0.069(2) Uani 1 1 d . . . . .
C025 C 0.3643(5) 0.9819(3) 0.5806(4) 0.085(3) Uani 1 1 d . . . . .
N026 N 0.1191(7) 0.6083(5) 0.6478(6) 0.151(3) Uani 1 1 d . U . . .
C027 C 0.4103(5) 0.1479(3) 0.7481(4) 0.079(2) Uani 1 1 d . . . . .
C028 C 0.4108(5) 0.4303(3) 0.7887(4) 0.074(2) Uani 1 1 d . . . . .
H028 H 0.420386 0.454037 0.809559 0.089 Uiso 1 1 calc R . . . .
C029 C 0.3393(4) 0.1583(3) 0.6545(3) 0.070(2) Uani 1 1 d . . . . .
C02A C 0.4814(4) 0.3843(3) 0.6626(3) 0.070(2) Uani 1 1 d . . . . .
C02C C 0.4525(5) 0.4265(3) 0.7435(4) 0.077(2) Uani 1 1 d . . . . .
H02C H 0.489946 0.447256 0.734884 0.093 Uiso 1 1 calc R . . . .
C02D C 0.2493(6) 0.5432(3) 0.7801(4) 0.086(3) Uani 1 1 d . . . . .
C02E C 0.3003(4) 0.6210(3) 0.8087(3) 0.068(2) Uani 1 1 d . . . . .
H02A H 0.339297 0.642078 0.796026 0.082 Uiso 1 1 calc R . . . .
H02B H 0.260080 0.644151 0.803024 0.082 Uiso 1 1 calc R . . . .
C02G C 0.3765(4) 0.2254(3) 0.8060(3) 0.072(2) Uani 1 1 d . . . . .
H02G H 0.366514 0.251317 0.826854 0.086 Uiso 1 1 calc R . . . .
C02H C 0.4621(4) 0.3518(3) 0.6322(3) 0.069(2) Uani 1 1 d . . . . .
C02K C 0.2614(5) 0.2089(4) 0.6002(4) 0.088(3) Uani 1 1 d . . . . .
C02L C 0.2321(5) 0.5187(4) 1.3940(3) 0.076(2) Uani 1 1 d . . . . .
C02M C 0.4792(4) 0.6921(3) 1.1991(4) 0.076(2) Uani 1 1 d . . . . .
H02M H 0.521766 0.690382 1.180035 0.091 Uiso 1 1 calc R . . . .
C02N C 0.2776(5) 0.7304(4) 1.3220(3) 0.076(2) Uani 1 1 d . . . . .
H02N H 0.234022 0.733507 1.339092 0.091 Uiso 1 1 calc R . . . .
C02O C 0.3890(5) 0.8181(4) 0.4943(4) 0.083(2) Uani 1 1 d . . . . .
H02O H 0.344783 0.821140 0.510190 0.099 Uiso 1 1 calc R . . . .
C02P C 0.4705(4) 0.7188(3) 1.2399(4) 0.072(2) Uani 1 1 d . . . . .
H02P H 0.507376 0.734516 1.248377 0.087 Uiso 1 1 calc R . . . .
C02Q C 0.0492(4) 0.7333(4) 1.3414(4) 0.083(3) Uani 1 1 d . . . . .
C02R C 0.1511(4) 0.3222(5) 0.7215(4) 0.087(3) Uani 1 1 d . U . . .
C02S C 0.3035(5) 0.1646(4) 0.6100(4) 0.083(3) Uani 1 1 d . . . . .
O02T O -0.0364(4) 0.7746(4) 0.9786(3) 0.143(3) Uani 1 1 d . . . . .
C02U C 0.2232(6) 0.3771(5) 0.6608(4) 0.092(3) Uani 1 1 d . U . . .
H02U H 0.266488 0.384601 0.644637 0.111 Uiso 1 1 calc R . . . .
C02V C 0.3711(4) 0.6156(4) 1.1334(3) 0.082(3) Uani 1 1 d . . . . .
C02W C 0.2996(5) 0.6789(4) 0.5242(3) 0.076(2) Uani 1 1 d . . . . .
O02X O 0.6138(4) 0.5512(4) 0.7928(4) 0.149(4) Uani 1 1 d . U . . .
C02Y C 0.3290(4) 0.7554(4) 1.3385(3) 0.076(2) Uani 1 1 d . . . . .
C02Z C 0.4698(5) 0.5279(4) 0.8771(4) 0.079(2) Uani 1 1 d . . . . .
H02Z H 0.510113 0.521937 0.856239 0.095 Uiso 1 1 calc R . . . .
C030 C 0.2900(5) 0.9362(3) 0.6618(3) 0.073(2) Uani 1 1 d . . . . .
H03A H 0.252291 0.913275 0.668133 0.088 Uiso 1 1 calc R . . . .
H03B H 0.328210 0.916371 0.677494 0.088 Uiso 1 1 calc R . . . .
C031 C 0.5296(5) 0.7020(4) 0.5633(4) 0.079(2) Uani 1 1 d . . . . .
C032 C 0.5821(5) 0.6606(4) 0.5893(5) 0.085(3) Uani 1 1 d . . . . .
C033 C 0.4190(5) 0.1086(4) 0.7134(4) 0.086(3) Uani 1 1 d . . . . .
H033 H 0.447891 0.078955 0.721869 0.104 Uiso 1 1 calc R . . . .
C034 C 0.5017(5) 0.3433(4) 0.5799(4) 0.086(3) Uani 1 1 d . . . . .
H03N H 0.482223 0.315777 0.566999 0.128 Uiso 1 1 calc GR . . . .
H03O H 0.548166 0.333278 0.585227 0.128 Uiso 1 1 calc GR . . . .
H03Q H 0.499426 0.375453 0.554482 0.128 Uiso 1 1 calc GR . . . .
C035 C 0.2588(5) 0.8197(3) 0.8864(3) 0.074(2) Uani 1 1 d . . . . .
H03C H 0.261537 0.783414 0.880789 0.089 Uiso 1 1 calc R . . . .
H03D H 0.266689 0.842021 0.851950 0.089 Uiso 1 1 calc R . . . .
C036 C 0.2291(6) 0.7730(5) 1.1883(4) 0.092(3) Uani 1 1 d . . . . .
H036 H 0.257406 0.780676 1.211688 0.111 Uiso 1 1 calc R . . . .
C037 C 0.2954(5) 0.5632(4) 0.9762(4) 0.085(3) Uani 1 1 d . . . . .
H037 H 0.292989 0.549013 1.012112 0.102 Uiso 1 1 calc R . . . .
C038 C 0.3083(5) 0.4003(4) 0.8514(4) 0.080(2) Uani 1 1 d . . . . .
C039 C 0.5187(6) 0.8118(4) 0.4493(4) 0.084(3) Uani 1 1 d . . . . .
H039 H 0.563008 0.810220 0.433102 0.101 Uiso 1 1 calc R . . . .
C03A C 0.0969(4) 0.7755(3) 0.7378(4) 0.079(2) Uani 1 1 d . . . . .
H03E H 0.132990 0.769912 0.710383 0.095 Uiso 1 1 calc R . . . .
H03F H 0.118187 0.778641 0.768897 0.095 Uiso 1 1 calc R . . . .
C03B C 0.6203(5) 0.8779(4) 0.6421(4) 0.086(3) Uani 1 1 d . . . . .
C03C C 0.4118(5) 0.7384(3) 0.5626(3) 0.074(2) Uani 1 1 d . . . . .
C03D C 0.4985(5) 0.7800(3) 0.7369(4) 0.077(2) Uani 1 1 d . . . . .
H03G H 0.461332 0.789951 0.761633 0.092 Uiso 1 1 calc R . . . .
H03H H 0.478832 0.765623 0.710343 0.092 Uiso 1 1 calc R . . . .
C03E C 0.2332(4) 0.7595(3) 0.5402(3) 0.070(2) Uani 1 1 d . . . . .
C03G C 0.4608(5) 0.7031(4) 0.5862(4) 0.075(2) Uani 1 1 d . . . . .
C03H C 0.3095(5) 0.9519(4) 0.6001(4) 0.079(2) Uani 1 1 d . . . . .
C03I C 0.2430(5) 1.0689(4) 0.7431(4) 0.087(3) Uani 1 1 d . . . . .
H03I H 0.234580 1.097713 0.760335 0.104 Uiso 1 1 calc R . . . .
C03J C 0.2566(5) 0.6751(4) 0.4853(4) 0.087(3) Uani 1 1 d . . . . .
C03K C 0.4929(4) 0.6325(4) 1.1070(3) 0.085(3) Uani 1 1 d . . . . .
H03J H 0.488391 0.654866 1.073374 0.127 Uiso 1 1 calc GR . . . .
H03K H 0.501522 0.596474 1.102002 0.127 Uiso 1 1 calc GR . . . .
H03L H 0.529882 0.643163 1.122525 0.127 Uiso 1 1 calc GR . . . .
C03L C 0.5020(5) 0.7740(4) 0.4946(3) 0.080(2) Uani 1 1 d . . . . .
C03M C 0.4039(7) 0.8530(4) 0.4531(4) 0.099(3) Uani 1 1 d . . . . .
H03M H 0.372233 0.878913 0.439771 0.119 Uiso 1 1 calc R . . . .
C03N C 0.2560(4) 0.2475(4) 0.6326(4) 0.082(3) Uani 1 1 d . . . . .
H03R H 0.228433 0.277905 0.623920 0.098 Uiso 1 1 calc R . . . .
C03O C 0.3505(5) 0.5508(4) 0.9429(4) 0.086(3) Uani 1 1 d . . . . .
C03P C 0.3566(5) 0.5971(4) 0.5116(4) 0.091(3) Uani 1 1 d . . . . .
H03P H 0.386658 0.569087 0.522921 0.109 Uiso 1 1 calc R . . . .
C03Q C 0.0092(5) 0.8508(3) 0.7565(5) 0.087(3) Uani 1 1 d . . . . .
C03R C 0.3160(6) 0.4377(4) 0.8891(4) 0.089(3) Uani 1 1 d . . . . .
H03S H 0.346533 0.464356 0.872168 0.134 Uiso 1 1 calc GR . . . .
H03T H 0.333929 0.418137 0.920313 0.134 Uiso 1 1 calc GR . . . .
H03V H 0.272560 0.454099 0.898769 0.134 Uiso 1 1 calc GR . . . .
C03S C 0.0183(5) 0.7117(3) 0.7152(4) 0.082(3) Uani 1 1 d . . . . .
C03T C 0.5458(5) 0.4150(4) 0.6450(5) 0.097(3) Uani 1 1 d . . . . .
H03W H 0.533983 0.452286 0.639374 0.146 Uiso 1 1 d R . . . .
H03X H 0.576263 0.406546 0.671934 0.146 Uiso 1 1 d R . . . .
H03Y H 0.567573 0.405436 0.612734 0.146 Uiso 1 1 d R . . . .
C03U C 0.3173(5) 0.5946(4) 0.4696(4) 0.091(3) Uani 1 1 d . . . . .
H03U H 0.326540 0.567391 0.450190 0.110 Uiso 1 1 calc R . . . .
C03V C 0.5870(5) 0.8301(5) 0.6665(4) 0.091(3) Uani 1 1 d . . . . .
C03W C 0.2527(5) 0.3677(4) 0.8615(4) 0.090(3) Uani 1 1 d . . . . .
C03X C 0.0284(5) 0.3344(6) 0.7350(5) 0.102(3) Uani 1 1 d . U . . .
H03Z H -0.011451 0.354573 0.728093 0.123 Uiso 1 1 calc R . . . .
C03Y C 0.2896(4) 0.7244(3) 0.5489(3) 0.070(2) Uani 1 1 d . . . . .
C03Z C 0.2542(6) 0.5031(4) 0.7456(5) 0.094(3) Uani 1 1 d . . . . .
C040 C 0.0378(5) 0.6927(5) 1.3830(4) 0.087(3) Uani 1 1 d . . . . .
C041 C 0.3093(4) 0.6213(4) 1.1675(3) 0.076(2) Uani 1 1 d . . . . .
H041 H 0.271455 0.604856 1.161857 0.091 Uiso 1 1 calc R . . . .
C042 C 0.5464(5) 0.7385(4) 0.5171(4) 0.076(2) Uani 1 1 d . . . . .
H042 H 0.590945 0.737858 0.501400 0.092 Uiso 1 1 calc R . . . .
C043 C 0.1702(7) 0.8011(6) 1.1100(4) 0.105(4) Uani 1 1 d . . . . .
C044 C 0.4174(5) 0.5580(4) 0.8554(4) 0.092(3) Uani 1 1 d . . . . .
H044 H 0.420675 0.570710 0.819220 0.110 Uiso 1 1 calc R . . . .
C045 C 0.2447(5) 0.3343(4) 0.8272(4) 0.086(3) Uani 1 1 d . . . . .
H045 H 0.207739 0.313044 0.834829 0.103 Uiso 1 1 calc R . . . .
C046 C -0.0311(6) 0.8981(4) 0.7369(4) 0.093(3) Uani 1 1 d . . . . .
C047 C 0.3878(5) 0.1136(3) 0.6707(4) 0.081(2) Uani 1 1 d . . . . .
H047 H 0.396474 0.087736 0.649738 0.097 Uiso 1 1 calc R . . . .
C048 C 0.1460(5) 0.2750(4) 0.7560(4) 0.081(3) Uani 1 1 d . U . . .
C049 C 0.0780(5) 0.6036(4) 1.4299(4) 0.085(3) Uani 1 1 d . . . . .
H049 H 0.042309 0.603575 1.456644 0.103 Uiso 1 1 calc R . . . .
C04A C 0.0566(5) 0.7278(4) 0.7509(5) 0.089(3) Uani 1 1 d . . . . .
C04B C 0.0897(5) 0.5683(6) 1.1972(4) 0.102(4) Uani 1 1 d . . . . .
C04C C 0.0703(5) 0.8563(3) 0.6678(4) 0.079(2) Uani 1 1 d . . . . .
C04D C 0.1621(5) 0.7160(5) 1.1616(3) 0.090(3) Uani 1 1 d . . . . .
C04E C 0.0798(4) 0.2545(5) 0.7818(4) 0.089(3) Uani 1 1 d . U . . .
C04F C 0.3409(5) 0.4816(3) 1.3473(4) 0.082(2) Uani 1 1 d . . . . .
H04A H 0.383029 0.498386 1.344592 0.123 Uiso 1 1 d R . . . .
H04B H 0.339509 0.465776 1.316692 0.123 Uiso 1 1 d R . . . .
H04C H 0.337419 0.454756 1.378482 0.123 Uiso 1 1 d R . . . .
C04G C 0.2013(5) 0.2024(5) 0.7976(4) 0.088(3) Uani 1 1 d . . . . .
H04G H 0.241748 0.183704 0.805377 0.106 Uiso 1 1 calc R . . . .
C04H C 0.2034(6) 0.4657(4) 0.7548(5) 0.091(3) Uani 1 1 d . . . . .
H04H H 0.206431 0.439087 0.734642 0.109 Uiso 1 1 calc R . . . .
C04I C 0.3048(6) 0.5027(4) 0.7076(4) 0.090(3) Uani 1 1 d . . . . .
H04I H 0.306013 0.477811 0.685637 0.108 Uiso 1 1 calc R . . . .
C04J C 0.1858(5) 0.7515(4) 0.5062(4) 0.083(2) Uani 1 1 d . . . . .
C04K C 0.0579(5) 0.8294(4) 0.7188(4) 0.086(3) Uani 1 1 d . . . . .
C04L C 0.1388(5) 0.6657(5) 1.1731(4) 0.093(3) Uani 1 1 d . . . . .
C04M C 0.4403(5) 0.1444(4) 0.7933(4) 0.083(2) Uani 1 1 d . . . . .
C04N C 0.4239(6) 1.0358(3) 0.5024(5) 0.095(3) Uani 1 1 d . . . . .
H04N H 0.427483 1.050453 0.466624 0.114 Uiso 1 1 calc R . . . .
C04O C 0.2434(6) 0.9256(4) 0.4750(5) 0.094(3) Uani 1 1 d . . . . .
C04P C 0.3502(5) 0.6401(4) 0.5348(4) 0.085(2) Uani 1 1 d . . . . .
H04P H 0.380575 0.643646 0.558534 0.101 Uiso 1 1 calc R . . . .
C04Q C 0.3010(5) 0.6035(3) 0.8650(3) 0.079(2) Uani 1 1 d . . . . .
C04R C 0.2708(5) 0.9326(4) 0.5684(4) 0.082(2) Uani 1 1 d . . . . .
C04S C 0.1985(5) 0.7105(4) 0.4784(3) 0.079(2) Uani 1 1 d . . . . .
H04S H 0.168611 0.705882 0.454753 0.095 Uiso 1 1 calc R . . . .
C04T C 0.1041(4) 0.7270(4) 1.3009(4) 0.079(2) Uani 1 1 d . . . . .
H04T H 0.110569 0.754438 1.272172 0.095 Uiso 1 1 calc R . . . .
C04U C 0.3719(5) 1.0012(4) 0.5222(5) 0.091(3) Uani 1 1 d . . . . .
C04V C 0.0189(6) 0.7644(5) 0.9549(5) 0.104(3) Uani 1 1 d . . . . .
C04W C 0.1355(5) 0.5846(4) 1.2278(4) 0.082(2) Uani 1 1 d . . . . .
H04W H 0.149386 0.561085 1.256873 0.099 Uiso 1 1 calc R . . . .
C04X C 0.4055(6) 0.5161(4) 0.9648(4) 0.090(3) Uani 1 1 d . . . . .
H04X H 0.401492 0.501648 1.000673 0.108 Uiso 1 1 calc R . . . .
C04Y C 0.2415(5) 0.5980(4) 0.9559(4) 0.081(2) Uani 1 1 d . . . . .
C04Z C 0.5806(5) 0.7436(4) 0.8058(3) 0.084(2) Uani 1 1 d . U . . .
C050 C 0.2174(4) 1.0200(4) 0.6761(4) 0.084(3) Uani 1 1 d . U . . .
C051 C 0.0553(5) 0.6975(4) 0.8012(4) 0.086(3) Uani 1 1 d . . . . .
O052 O -0.0180(6) 0.5769(4) 0.8805(5) 0.164(4) Uani 1 1 d . . . . .
C053 C 0.4516(5) 0.7817(4) 1.3279(4) 0.088(3) Uani 1 1 d . . . . .
H05B H 0.451481 0.774168 1.365617 0.132 Uiso 1 1 calc GR . . . .
H05C H 0.443919 0.819020 1.316386 0.132 Uiso 1 1 calc GR . . . .
H05D H 0.494719 0.770162 1.311627 0.132 Uiso 1 1 calc GR . . . .
C054 C 0.4181(8) 0.5346(4) 0.6568(4) 0.098(3) Uani 1 1 d . . . . .
C055 C -0.0191(6) 0.9218(4) 0.6869(5) 0.101(3) Uani 1 1 d . . . . .
H055 H -0.045289 0.952250 0.675261 0.121 Uiso 1 1 calc R . . . .
C056 C 0.2456(5) 0.6184(3) 0.9001(3) 0.077(2) Uani 1 1 d . . . . .
C057 C 0.1248(5) 0.5613(4) 1.4326(4) 0.084(3) Uani 1 1 d . . . . .
H057 H 0.120594 0.533711 1.461308 0.101 Uiso 1 1 calc R . . . .
C058 C 0.4214(5) 0.1835(4) 0.8235(4) 0.086(3) Uani 1 1 d . . . . .
C059 C 0.1011(6) 0.3986(6) 0.6695(6) 0.106(4) Uani 1 1 d . U . . .
C05A C 0.6726(5) 0.8751(4) 0.6001(4) 0.086(3) Uani 1 1 d . . . . .
H05A H 0.695738 0.904962 0.584063 0.103 Uiso 1 1 calc R . . . .
C05B C 0.3177(6) 0.7965(4) 0.9709(4) 0.090(3) Uani 1 1 d . . . . .
C05C C 0.2091(5) 1.0668(4) 0.7011(4) 0.093(3) Uani 1 1 d . . . . .
C05D C 0.3013(5) 0.5781(3) 0.7739(3) 0.077(2) Uani 1 1 d . . . . .
C05E C 0.2340(6) 0.4741(4) 1.4398(4) 0.093(3) Uani 1 1 d . . . . .
H05E H 0.232071 0.441337 1.427614 0.139 Uiso 1 1 d R . . . .
H05G H 0.195971 0.478187 1.465574 0.139 Uiso 1 1 d R . . . .
H05H H 0.275381 0.474037 1.455584 0.139 Uiso 1 1 d R . . . .
C05F C 0.6542(7) 0.7824(5) 0.6064(4) 0.102(3) Uani 1 1 d . . . . .
H05F H 0.665478 0.750915 0.593890 0.123 Uiso 1 1 calc R . . . .
C05G C 0.3047(5) 0.9874(4) 0.7327(4) 0.087(3) Uani 1 1 d . . . . .
C05H C 0.3069(5) 0.1223(4) 0.5757(4) 0.098(3) Uani 1 1 d . . . . .
H05I H 0.278962 0.134230 0.547539 0.147 Uiso 1 1 d R . . . .
H05J H 0.290732 0.090010 0.596539 0.147 Uiso 1 1 d R . . . .
H05K H 0.352932 0.116360 0.561139 0.147 Uiso 1 1 d R . . . .
C05I C 0.3237(6) 1.0322(5) 0.8098(5) 0.100(3) Uani 1 1 d . . . . .
C05J C 0.3551(5) 0.5757(4) 0.7329(4) 0.081(2) Uani 1 1 d . . . . .
C05K C 0.1221(5) 0.7861(3) 0.4985(4) 0.080(2) Uani 1 1 d . . . . .
C05L C 0.5827(5) 0.6462(4) 0.7775(4) 0.088(3) Uani 1 1 d . U . . .
C05M C -0.0010(6) 0.8273(5) 0.8079(5) 0.104(3) Uani 1 1 d . . . . .
H05M H 0.023149 0.795823 0.819472 0.125 Uiso 1 1 calc R . . . .
C05N C 0.1873(6) 0.8325(4) 0.9094(4) 0.091(3) Uani 1 1 d . . . . .
C05O C 0.2839(5) 0.9465(4) 0.5111(4) 0.082(2) Uani 1 1 d . . . . .
C05P C 0.2682(5) 0.6304(4) 0.4580(4) 0.097(3) Uani 1 1 d . . . . .
H05P H 0.240823 0.627133 0.432135 0.116 Uiso 1 1 calc R . . . .
C05Q C 0.5416(5) 0.6870(4) 0.7528(4) 0.083(3) Uani 1 1 d . . . . .
C05R C 0.4760(5) 0.8495(4) 0.4277(4) 0.089(3) Uani 1 1 d . . . . .
H05R H 0.490319 0.873321 0.397454 0.107 Uiso 1 1 calc R . . . .
C05S C 0.1661(6) 0.4124(5) 0.6435(5) 0.099(3) Uani 1 1 d . U . . .
C05T C 0.3569(6) 0.5381(4) 0.6991(4) 0.088(3) Uani 1 1 d . . . . .
C05U C -0.0161(7) 0.7211(4) 0.6263(5) 0.116(4) Uani 1 1 d . . . . .
H05U H -0.015079 0.738163 0.591247 0.139 Uiso 1 1 calc R . . . .
C05V C 0.1020(7) 0.7375(7) 1.0849(4) 0.111(4) Uani 1 1 d . . . . .
H05V H 0.088634 0.761367 1.055958 0.133 Uiso 1 1 calc R . . . .
C05W C 0.3312(5) 0.9826(4) 0.4925(4) 0.088(3) Uani 1 1 d . . . . .
H05W H 0.336009 0.995418 0.456297 0.105 Uiso 1 1 calc R . . . .
C05Y C 0.5279(6) 0.9809(5) 0.7120(5) 0.105(3) Uani 1 1 d . . . . .
C05Z C 0.6241(6) 0.6531(6) 0.8145(4) 0.103(3) Uani 1 1 d . . . . .
H05Z H 0.652371 0.625363 0.829295 0.123 Uiso 1 1 calc R . . . .
C060 C 0.1659(7) 0.8841(4) 0.9192(4) 0.097(3) Uani 1 1 d . . . . .
C061 C 0.5344(6) 0.8310(4) 0.7090(4) 0.089(3) Uani 1 1 d . . . . .
C062 C 0.4620(6) 0.5048(5) 0.9338(4) 0.097(3) Uani 1 1 d . . . . .
H062 H 0.496379 0.482207 0.948356 0.116 Uiso 1 1 calc R . . . .
C063 C 0.3118(5) 0.7863(4) 1.3830(4) 0.093(3) Uani 1 1 d . . . . .
H06A H 0.333187 0.768759 1.413361 0.139 Uiso 1 1 calc GR . . . .
H06B H 0.263512 0.788445 1.391836 0.139 Uiso 1 1 calc GR . . . .
H06C H 0.327793 0.821233 1.371997 0.139 Uiso 1 1 calc GR . . . .
C064 C 0.4897(6) 0.0995(4) 0.8111(5) 0.113(4) Uani 1 1 d . . . . .
H06G H 0.466801 0.066998 0.819139 0.170 Uiso 1 1 calc GR . . . .
H06J H 0.507923 0.105469 0.842065 0.170 Uiso 1 1 calc GR . . . .
H06L H 0.525860 0.097267 0.783380 0.170 Uiso 1 1 calc GR . . . .
C065 C 0.1914(6) 0.5422(5) 0.8182(5) 0.105(3) Uani 1 1 d . . . . .
H065 H 0.186879 0.566898 0.840510 0.126 Uiso 1 1 calc R . . . .
C067 C 0.0942(6) 0.3552(5) 0.7063(5) 0.101(3) Uani 1 1 d . U . . .
C068 C 0.1833(5) 0.6112(4) 0.9926(4) 0.089(3) Uani 1 1 d . U . . .
C069 C -0.0205(5) 0.6978(5) 1.4267(5) 0.113(4) Uani 1 1 d . . . . .
H06D H -0.045733 0.730781 1.417561 0.170 Uiso 1 1 d R . . . .
H06E H -0.049903 0.669181 1.429821 0.170 Uiso 1 1 d R . . . .
H06F H -0.002683 0.696571 1.459831 0.170 Uiso 1 1 d R . . . .
C06A C 0.0419(6) 0.9334(4) 0.5929(4) 0.087(3) Uani 1 1 d . . . . .
C06B C 0.1006(8) 0.8939(5) 0.9450(5) 0.107(3) Uani 1 1 d . . . . .
C06C C 0.0305(5) 0.9035(4) 0.6511(4) 0.081(2) Uani 1 1 d . . . . .
C06D C 0.1395(5) 0.1789(5) 0.8204(5) 0.104(4) Uani 1 1 d . . . . .
C06E C 0.0943(5) 0.6499(6) 1.1403(4) 0.101(4) Uani 1 1 d . . . . .
N06F N -0.1506(7) 0.9016(5) 0.5696(6) 0.161(3) Uani 1 1 d . U . . .
N06G N 0.5202(11) 0.6759(6) 0.9596(5) 0.184(3) Uani 1 1 d . U . . .
C06H C 0.4664(6) 1.0255(5) 0.5898(7) 0.136(6) Uani 1 1 d . . . . .
H06H H 0.499571 1.030527 0.610587 0.164 Uiso 1 1 calc R . . . .
C06I C 0.4124(5) 0.9972(4) 0.6082(5) 0.099(3) Uani 1 1 d . . . . .
H06I H 0.406440 0.986259 0.644685 0.119 Uiso 1 1 calc R . . . .
O06J O 0.5256(7) 0.9086(6) 0.9272(5) 0.203(6) Uani 1 1 d . . . . .
C06K C 0.2746(6) 0.7546(5) 0.9902(4) 0.105(3) Uani 1 1 d . . . . .
H06K H 0.242906 0.747190 0.969332 0.126 Uiso 1 1 calc R . . . .
C06L C 0.0814(6) 0.2048(5) 0.8135(5) 0.105(4) Uani 1 1 d . . . . .
C06M C 0.1446(6) 0.5085(4) 0.8234(5) 0.096(3) Uani 1 1 d . . . . .
H06M H 0.106505 0.510738 0.847661 0.116 Uiso 1 1 calc R . . . .
C06N C 0.4680(7) 1.0486(5) 0.5314(5) 0.106(3) Uani 1 1 d . . . . .
H06N H 0.500740 1.072291 0.515819 0.127 Uiso 1 1 calc R . . . .
O06O O -0.1318(6) 0.8241(4) 0.5386(5) 0.159(3) Uani 1 1 d . U . . .
C06P C 0.6886(6) 0.8275(4) 0.5836(4) 0.094(3) Uani 1 1 d . . . . .
H06P H 0.723214 0.825396 0.556442 0.113 Uiso 1 1 calc R . . . .
C06Q C 0.1450(7) 0.7531(6) 1.1174(5) 0.113(4) Uani 1 1 d . . . . .
C06R C 0.2791(6) 0.7241(5) 1.0407(4) 0.107(4) Uani 1 1 d . . . . .
H06R H 0.252594 0.695201 1.053057 0.129 Uiso 1 1 calc R . . . .
C06S C 0.2139(7) 0.8139(5) 1.1430(6) 0.124(4) Uani 1 1 d . . . . .
C06T C 0.0707(6) 0.5968(7) 1.1550(6) 0.116(4) Uani 1 1 d . . . . .
C06U C 0.1599(6) 1.1072(5) 0.6847(5) 0.104(3) Uani 1 1 d . U . . .
H06U H 0.151320 1.135545 0.702598 0.125 Uiso 1 1 calc R . . . .
C06W C 0.1842(7) 0.4583(6) 0.6028(5) 0.126(4) Uani 1 1 d . U . . .
H06O H 0.170239 0.490185 0.616235 0.189 Uiso 1 1 calc GR . . . .
H06Q H 0.161703 0.457705 0.572061 0.189 Uiso 1 1 calc GR . . . .
H06S H 0.232389 0.457063 0.593457 0.189 Uiso 1 1 calc GR . . . .
C06X C 0.2897(5) 1.0290(4) 0.7609(4) 0.090(3) Uani 1 1 d . . . . .
C06Y C -0.0464(7) 0.8490(5) 0.8431(5) 0.112(4) Uani 1 1 d . . . . .
H06Y H -0.051179 0.834357 0.878885 0.135 Uiso 1 1 calc R . . . .
C06Z C 0.0214(6) 0.7393(4) 0.6581(6) 0.113(4) Uani 1 1 d . . . . .
H06Z H 0.048324 0.767925 0.645624 0.136 Uiso 1 1 calc R . . . .
C070 C 0.5161(6) 0.8798(4) 0.7235(4) 0.095(3) Uani 1 1 d . . . . .
C071 C 0.6677(6) 0.7106(5) 0.8689(4) 0.103(3) Uani 1 1 d . U . . .
H071 H 0.698206 0.684091 0.882931 0.123 Uiso 1 1 calc R . . . .
C072 C 0.5410(5) 0.7375(4) 0.7658(4) 0.089(3) Uani 1 1 d . . . . .
C073 C 0.5817(6) 0.5898(5) 0.7687(5) 0.109(4) Uani 1 1 d . U . . .
C074 C -0.0199(6) 0.6670(4) 0.7285(6) 0.106(3) Uani 1 1 d . . . . .
C075 C 0.0177(6) 0.6503(4) 0.8153(5) 0.097(3) Uani 1 1 d . . . . .
C076 C 0.0235(6) 0.2907(6) 0.7684(6) 0.110(4) Uani 1 1 d . U . . .
H076 H -0.019352 0.282017 0.784881 0.133 Uiso 1 1 calc R . . . .
C077 C 0.6052(6) 0.7840(4) 0.6461(4) 0.091(3) Uani 1 1 d . . . . .
H077 H 0.582548 0.753506 0.660597 0.109 Uiso 1 1 calc R . . . .
C078 C 0.6005(6) 0.9243(4) 0.6594(4) 0.100(3) Uani 1 1 d . . . . .
H078 H 0.623459 0.954481 0.644510 0.120 Uiso 1 1 calc R . . . .
C079 C 0.3134(6) 0.8258(5) 0.9166(4) 0.097(3) Uani 1 1 d . . . . .
C07A C 0.5470(6) 0.9274(4) 0.6984(4) 0.095(3) Uani 1 1 d . . . . .
C07B C -0.0216(7) 0.6374(5) 0.7823(6) 0.121(4) Uani 1 1 d . . . . .
H07B H -0.050195 0.609595 0.793362 0.145 Uiso 1 1 calc R . . . .
C07C C 0.3685(6) 0.5847(6) 1.0902(4) 0.119(4) Uani 1 1 d . . . . .
H07A H 0.370945 0.608327 1.056720 0.179 Uiso 1 1 calc GR . . . .
H07C H 0.326802 0.567000 1.095716 0.179 Uiso 1 1 calc GR . . . .
H07D H 0.406139 0.559106 1.090308 0.179 Uiso 1 1 calc GR . . . .
C07E C 0.0052(6) 0.7829(5) 1.3292(5) 0.113(4) Uani 1 1 d . . . . .
H07E H -0.038991 0.774072 1.323205 0.170 Uiso 1 1 calc GR . . . .
H07G H 0.025291 0.805002 1.298022 0.170 Uiso 1 1 calc GR . . . .
H07J H 0.001091 0.801485 1.358399 0.170 Uiso 1 1 calc GR . . . .
C07F C 0.0782(9) 0.9454(5) 0.9574(5) 0.125(5) Uani 1 1 d . . . . .
H07F H 0.034755 0.952161 0.973287 0.151 Uiso 1 1 calc R . . . .
C07H C 0.3679(8) 0.7778(7) 1.0527(5) 0.132(5) Uani 1 1 d . . . . .
H07H H 0.399005 0.786112 1.073744 0.159 Uiso 1 1 calc R . . . .
C07I C -0.0797(6) 0.9199(5) 0.7718(5) 0.105(3) Uani 1 1 d . . . . .
H07I H -0.106128 0.950089 0.759825 0.126 Uiso 1 1 calc R . . . .
C07J C 0.0715(6) 0.8029(5) 0.9449(4) 0.103(3) Uani 1 1 d . . . . .
C07K C 0.0549(8) 0.8545(6) 0.9558(5) 0.132(5) Uani 1 1 d . . . . .
H07K H 0.011325 0.862236 0.970797 0.159 Uiso 1 1 calc R . . . .
C07L C 0.1390(6) 0.7948(4) 0.9206(4) 0.089(3) Uani 1 1 d . . . . .
C07M C -0.0590(7) 0.6521(5) 0.6930(6) 0.123(5) Uani 1 1 d . . . . .
H07M H -0.086981 0.623891 0.704154 0.147 Uiso 1 1 calc R . . . .
O07N O 0.6141(9) 0.6718(5) 1.0021(5) 0.189(3) Uani 1 1 d . U . . .
C07O C 0.2065(8) 0.9247(6) 0.9062(5) 0.124(4) Uani 1 1 d . . . . .
H07O H 0.249183 0.917767 0.889153 0.149 Uiso 1 1 calc R . . . .
C07P C 0.3649(6) 0.8599(4) 0.8947(4) 0.095(3) Uani 1 1 d . . . . .
C07Q C 0.4763(8) 0.9050(6) 0.9011(7) 0.131(4) Uani 1 1 d . . . . .
C07R C 0.2709(5) 0.9825(4) 0.6887(4) 0.093(3) Uani 1 1 d . . . . .
C07S C 0.3664(8) 0.8080(7) 0.9984(5) 0.125(4) Uani 1 1 d . . . . .
C07T C 0.1518(6) 0.4681(4) 0.7917(5) 0.106(3) Uani 1 1 d . . . . .
H07T H 0.119427 0.442894 0.797199 0.127 Uiso 1 1 calc R . . . .
C07V C 0.0754(10) 0.5992(6) 0.6117(8) 0.155(3) Uani 1 1 d . U . . .
C07X C 0.4145(9) 0.8456(7) 0.9777(6) 0.132(4) Uani 1 1 d . . . . .
H07X H 0.444926 0.853702 0.999414 0.158 Uiso 1 1 calc R . . . .
C07Y C 0.6145(7) 0.8003(5) 0.8646(5) 0.113(4) Uani 1 1 d . U . . .
H07Y H 0.611077 0.831213 0.878693 0.135 Uiso 1 1 calc R . . . .
C07Z C 0.1924(8) 0.9757(5) 0.9153(5) 0.128(4) Uani 1 1 d . . . . .
H07Z H 0.222617 1.002406 0.904158 0.153 Uiso 1 1 calc R . . . .
C080 C 0.6226(6) 0.7036(7) 0.8295(5) 0.120(4) Uani 1 1 d . U . . .
C082 C 0.1256(10) 0.9842(5) 0.9442(5) 0.140(6) Uani 1 1 d . . . . .
H082 H 0.114288 1.016900 0.954099 0.168 Uiso 1 1 calc R . . . .
C083 C 0.0677(6) 0.5096(5) 1.2161(5) 0.119(4) Uani 1 1 d . . . . .
H08C H 0.090681 0.493350 1.246077 0.179 Uiso 1 1 calc GR . . . .
H08D H 0.079491 0.489972 1.187857 0.179 Uiso 1 1 calc GR . . . .
H08E H 0.019560 0.509760 1.225741 0.179 Uiso 1 1 calc GR . . . .
C085 C 0.2184(6) 0.2203(5) 0.5538(5) 0.122(4) Uani 1 1 d . . . . .
H08S H 0.192781 0.253383 0.554170 0.183 Uiso 1 1 d R . . . .
H08T H 0.247091 0.222043 0.521069 0.183 Uiso 1 1 d R . . . .
H08U H 0.187811 0.192463 0.557260 0.183 Uiso 1 1 d R . . . .
C086 C 0.4173(6) 0.8707(5) 0.9259(5) 0.104(3) Uani 1 1 d . . . . .
C087 C 0.1996(7) 0.3687(5) 0.9086(5) 0.126(4) Uani 1 1 d . . . . .
H08V H 0.220481 0.357354 0.940697 0.188 Uiso 1 1 calc GR . . . .
H08X H 0.164765 0.345324 0.907094 0.188 Uiso 1 1 calc GR . . . .
H08Y H 0.179986 0.403977 0.907743 0.188 Uiso 1 1 calc GR . . . .
C088 C 0.4519(6) 0.1840(5) 0.8739(4) 0.114(4) Uani 1 1 d . . . . .
H08Z H 0.497686 0.194799 0.865622 0.171 Uiso 1 1 calc GR . . . .
H H 0.451834 0.149187 0.894956 0.171 Uiso 1 1 calc GR . . . .
HA H 0.425650 0.208316 0.893252 0.171 Uiso 1 1 calc GR . . . .
C089 C 0.3267(8) 0.7395(9) 1.0725(6) 0.157(7) Uani 1 1 d . . . . .
H089 H 0.328307 0.722241 1.107280 0.189 Uiso 1 1 calc R . . . .
C08A C 0.1261(7) 1.1052(5) 0.6443(6) 0.129(4) Uani 1 1 d . U . . .
H08A H 0.098506 1.134121 0.630901 0.155 Uiso 1 1 calc R . . . .
C08B C -0.0568(8) 0.6776(5) 0.6431(7) 0.140(6) Uani 1 1 d . . . . .
H08B H -0.082163 0.666721 0.619429 0.168 Uiso 1 1 calc R . . . .
C08C C 0.0168(6) 0.6174(5) 0.8693(6) 0.112(4) Uani 1 1 d . . . . .
O08D O 0.0381(7) 0.5628(5) 0.6295(6) 0.184(3) Uani 1 1 d . U . . .
N08E N -0.0092(8) 1.0293(6) 0.8121(8) 0.178(3) Uani 1 1 d . U . . .
C08H C 0.0137(7) 0.1820(6) 0.8370(6) 0.140(5) Uani 1 1 d . . . . .
H08 H 0.008603 0.180452 0.874574 0.210 Uiso 1 1 calc GR . . . .
HB H 0.012352 0.147064 0.829357 0.210 Uiso 1 1 calc GR . . . .
HC H -0.022608 0.204134 0.821804 0.210 Uiso 1 1 calc GR . . . .
C08I C 0.0797(7) 0.6882(9) 1.0949(6) 0.144(6) Uani 1 1 d . . . . .
H08I H 0.053462 0.678595 1.071146 0.172 Uiso 1 1 calc R . . . .
O08J O -0.1011(9) 1.0752(8) 0.8012(7) 0.240(6) Uani 1 1 d . U . . .
C08K C 0.0271(7) 0.5792(8) 1.1178(6) 0.161(7) Uani 1 1 d . . . . .
H08F H 0.055654 0.563756 1.091396 0.242 Uiso 1 1 calc GR . . . .
H08G H 0.001120 0.609153 1.100913 0.242 Uiso 1 1 calc GR . . . .
H08H H -0.003150 0.553508 1.137457 0.242 Uiso 1 1 calc GR . . . .
C08L C 0.1408(7) 0.1244(5) 0.8521(6) 0.132(5) Uani 1 1 d . . . . .
H0AA H 0.115067 0.102280 0.836691 0.198 Uiso 1 1 calc GR . . . .
HD H 0.121344 0.125463 0.887709 0.198 Uiso 1 1 calc GR . . . .
HE H 0.186873 0.110221 0.852456 0.198 Uiso 1 1 calc GR . . . .
C08N C -0.0874(7) 0.8969(5) 0.8219(6) 0.126(5) Uani 1 1 d . . . . .
H08N H -0.119997 0.911346 0.844880 0.151 Uiso 1 1 calc R . . . .
C08P C 0.1782(6) 1.0205(5) 0.6359(6) 0.120(4) Uani 1 1 d . U . . .
H08P H 0.184770 0.992136 0.617957 0.144 Uiso 1 1 calc R . . . .
C08Q C 0.1319(7) 1.0577(6) 0.6204(6) 0.140(5) Uani 1 1 d . U . . .
H08Q H 0.103939 1.053841 0.595169 0.168 Uiso 1 1 calc R . . . .
C08R C 0.5587(14) 0.6997(9) 0.9856(7) 0.183(3) Uani 1 1 d . U . . .
C08S C 0.0403(7) 0.4385(6) 0.6508(8) 0.163(7) Uani 1 1 d . U . . .
H1AA H 0.022042 0.456580 0.679044 0.244 Uiso 1 1 calc GR . . . .
HF H 0.005452 0.419157 0.641432 0.244 Uiso 1 1 calc GR . . . .
HG H 0.056525 0.463720 0.620666 0.244 Uiso 1 1 calc GR . . . .
C08T C 0.1531(11) 0.8446(6) 1.0615(6) 0.170(7) Uani 1 1 d . . . . .
H08J H 0.147039 0.827985 1.032230 0.255 Uiso 1 1 calc GR . . . .
H08K H 0.189726 0.867925 1.051688 0.255 Uiso 1 1 calc GR . . . .
H08L H 0.112156 0.864427 1.071031 0.255 Uiso 1 1 calc GR . . . .
C08U C -0.1402(10) 0.8502(7) 0.5733(8) 0.162(5) Uani 1 1 d . U . . .
C08W C 0.5747(8) 0.7945(7) 0.8258(5) 0.140(5) Uani 1 1 d . U . . .
H08W H 0.544776 0.821849 0.812449 0.168 Uiso 1 1 calc R . . . .
C08Y C 0.2487(10) 0.8654(6) 1.1390(5) 0.155(6) Uani 1 1 d . . . . .
H08M H 0.215245 0.893098 1.144868 0.233 Uiso 1 1 calc GR . . . .
H08O H 0.272668 0.874329 1.104352 0.233 Uiso 1 1 calc GR . . . .
H08R H 0.280123 0.861072 1.165081 0.233 Uiso 1 1 calc GR . . . .
C090 C 0.1726(10) 0.6462(8) 0.6406(8) 0.185(4) Uani 1 1 d . U . . .
H09A H 0.206743 0.638383 0.613190 0.277 Uiso 1 1 d R . . . .
H09B H 0.154113 0.681693 0.631140 0.277 Uiso 1 1 d R . . . .
H09C H 0.192473 0.642573 0.673200 0.277 Uiso 1 1 d R . . . .
C091 C 0.6605(9) 0.7580(8) 0.8823(6) 0.151(5) Uani 1 1 d . U . . .
H091 H 0.689178 0.764250 0.906157 0.181 Uiso 1 1 calc R . . . .
C092 C 0.0563(8) 0.9985(6) 0.8011(8) 0.165(4) Uani 1 1 d . U . . .
H09Y H 0.050078 0.974459 0.778032 0.248 Uiso 1 1 d R . . . .
HH H 0.090658 1.022229 0.784692 0.248 Uiso 1 1 d R . . . .
HI H 0.069978 0.978849 0.833832 0.248 Uiso 1 1 d R . . . .
C095 C -0.1690(8) 0.9353(6) 0.6141(7) 0.156(4) Uani 1 1 d . U . . .
H09J H -0.183337 0.912602 0.646661 0.235 Uiso 1 1 calc GR . . . .
H09K H -0.205029 0.960935 0.604485 0.235 Uiso 1 1 calc GR . . . .
H09L H -0.129866 0.953149 0.618426 0.235 Uiso 1 1 calc GR . . . .
C097 C -0.1542(11) 0.9291(7) 0.5135(8) 0.179(6) Uani 1 1 d . U . . .
H09M H -0.126207 0.909597 0.490118 0.269 Uiso 1 1 calc GR . . . .
H09N H -0.138521 0.964113 0.509268 0.269 Uiso 1 1 calc GR . . . .
H09O H -0.200345 0.931207 0.505367 0.269 Uiso 1 1 calc GR . . . .
C098 C -0.0227(10) 1.0585(7) 0.7223(9) 0.179(4) Uani 1 1 d . U . . .
H09Z H 0.023445 1.068638 0.714229 0.268 Uiso 1 1 d R . . . .
HJ H -0.025495 1.023248 0.716049 0.268 Uiso 1 1 d R . . . .
HK H -0.051215 1.082438 0.700299 0.268 Uiso 1 1 d R . . . .
C099 C -0.1353(12) 0.8310(8) 0.6325(8) 0.199(8) Uani 1 1 d . U . . .
H09P H -0.110241 0.855276 0.645756 0.299 Uiso 1 1 calc GR . . . .
H09Q H -0.112414 0.796601 0.637869 0.299 Uiso 1 1 calc GR . . . .
H09R H -0.180057 0.829204 0.651041 0.299 Uiso 1 1 calc GR . . . .
C09A C 0.1011(9) 0.5784(7) 0.7008(7) 0.173(4) Uani 1 1 d . U . . .
H09D H 0.055500 0.567389 0.703588 0.259 Uiso 1 1 calc GR . . . .
H09E H 0.104223 0.600252 0.726626 0.259 Uiso 1 1 calc GR . . . .
H09F H 0.131702 0.547804 0.707108 0.259 Uiso 1 1 calc GR . . . .
C09C C -0.0457(13) 1.0608(10) 0.7808(11) 0.201(5) Uani 1 1 d . U . . .
C09D C 0.5286(12) 0.6225(8) 0.9477(7) 0.199(4) Uani 1 1 d . U . . .
H09S H 0.574400 0.608872 0.951657 0.298 Uiso 1 1 calc GR . . . .
H09T H 0.519296 0.623314 0.911943 0.298 Uiso 1 1 calc GR . . . .
H09U H 0.497782 0.600120 0.971492 0.298 Uiso 1 1 calc GR . . . .
C09K C 0.5461(16) 0.7479(10) 0.9968(10) 0.246(7) Uani 1 1 d . U . . .
H09V H 0.554434 0.773574 0.965147 0.369 Uiso 1 1 calc GR . . . .
H09W H 0.575132 0.753123 1.022296 0.369 Uiso 1 1 calc GR . . . .
H09X H 0.499527 0.751832 1.011081 0.369 Uiso 1 1 calc GR . . . .
C09Q C 0.0948(13) 0.6326(7) 0.5635(8) 0.202(6) Uani 1 1 d . U . . .
H09G H 0.090715 0.668878 0.568041 0.303 Uiso 1 1 d R . . . .
H09H H 0.141265 0.623168 0.552591 0.303 Uiso 1 1 d R . . . .
H09I H 0.066925 0.628038 0.536931 0.303 Uiso 1 1 d R . . . .
C8 C 0.4552(14) 0.7032(9) 0.9351(9) 0.221(5) Uani 1 1 d . U . . .
H8A H 0.420182 0.708046 0.963041 0.331 Uiso 1 1 calc GR . . . .
H8B H 0.439648 0.681428 0.913140 0.331 Uiso 1 1 calc GR . . . .
H8C H 0.465878 0.737009 0.914286 0.331 Uiso 1 1 calc GR . . . .
C15 C -0.0374(11) 1.0238(11) 0.8761(10) 0.228(9) Uani 1 1 d . U . . .
H15A H -0.037363 0.987096 0.892135 0.343 Uiso 1 1 calc GR . . . .
H15B H -0.082738 1.039361 0.879728 0.343 Uiso 1 1 calc GR . . . .
H15C H -0.008321 1.041706 0.893261 0.343 Uiso 1 1 calc GR . . . .


_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
Fe01 N00D 1.964(6) . ?
Fe01 N00I 1.962(7) . ?
Fe01 N00V 1.946(7) . ?
Fe01 N013 1.987(8) . ?
Fe01 N018 1.963(7) . ?
Fe01 N01F 1.946(9) . ?
Fe02 N00N 1.981(7) . ?
Fe02 N00P 1.931(8) . ?
Fe02 N00U 1.957(6) . ?
Fe02 N010 1.962(6) . ?
Fe02 N011 1.946(9) . ?
Fe02 N014 1.934(8) . ?
Ti03 O00C 1.875(6) . ?
Ti03 O00E 1.884(6) . ?
Ti03 O00F 1.851(6) . ?
Ti03 O00H 1.965(7) . ?
Ti03 O00J 1.968(7) . ?
Ti03 O00L 1.982(7) . ?
Ti04 O007 1.836(5) . ?
Ti04 O00A 2.027(8) . ?
Ti04 O00G 1.864(6) . ?
Ti04 O00K 1.799(7) . ?
Ti04 O00M 2.009(7) . ?
Ti04 O00W 1.979(6) . ?
Ti05 O009 1.848(7) . ?
Ti05 O00O 2.029(8) . ?
Ti05 O00X 1.888(8) . ?
Ti05 O00Y 1.989(8) . ?
Ti05 O00Z 1.986(7) . ?
Ti05 O01I 1.848(7) . ?
Ti06 O008 1.852(6) . ?
Ti06 O00Q 1.904(7) . ?
Ti06 O00R 1.840(7) . ?
Ti06 O00T 1.964(7) . ?
Ti06 O016 2.016(7) . ?
Ti06 O01J 1.998(9) . ?
O007 C03E 1.384(9) . ?
O008 C056 1.326(10) . ?
O009 C07P 1.384(12) . ?
O00A C04O 1.301(13) . ?
O00B C032 1.279(11) . ?
O00C C05Q 1.393(11) . ?
N00D C01H 1.375(9) . ?
N00D C02N 1.328(10) . ?
O00E C03G 1.370(11) . ?
O00F C05J 1.344(11) . ?
O00G C04R 1.403(12) . ?
O00H C054 1.192(14) . ?
N00I C01B 1.386(10) . ?
N00I C01K 1.324(10) . ?
O00J C073 1.368(14) . ?
O00K C04C 1.361(12) . ?
O00L C032 1.252(13) . ?
O00M C06A 1.241(12) . ?
N00N C01L 1.348(9) . ?
N00N C01S 1.352(10) . ?
O00O C05I 1.314(13) . ?
N00P C024 1.355(10) . ?
N00P C02G 1.363(11) . ?
O00Q C051 1.402(12) . ?
O00R C07L 1.399(12) . ?
O00S C05I 1.225(12) . ?
O00T C068 1.279(12) . ?
N00U C01N 1.368(11) . ?
N00U C03N 1.322(10) . ?
N00V C01O 1.356(10) . ?
N00V C041 1.351(10) . ?
O00W C05K 1.311(11) . ?
O00X C05G 1.414(13) . ?
O00Y C07Q 1.250(17) . ?
O00Z C05Y 1.292(13) . ?
N010 C01X 1.375(10) . ?
N010 C045 1.364(11) . ?
N011 C048 1.318(12) . ?
N011 C04G 1.364(13) . ?
O012 C06A 1.234(11) . ?
N013 C04L 1.355(13) . ?
N013 C04W 1.337(12) . ?
N014 C02R 1.410(12) . ?
N014 C02U 1.293(13) . ?
O015 C04O 1.222(13) . ?
O016 C04V 1.294(13) . ?
N018 C01R 1.368(11) . ?
N018 C04T 1.324(11) . ?
O019 C05K 1.245(11) . ?
O01A C05Y 1.200(13) . ?
C01B C01Q 1.377(12) . ?
C01B C01R 1.434(12) . ?
O01D C054 1.296(13) . ?
N01F C036 1.297(14) . ?
N01F C04D 1.387(13) . ?
C01G C03C 1.563(12) . ?
C01G C03Y 1.492(11) . ?
C01H C01O 1.411(11) . ?
C01H C01T 1.386(11) . ?
O01I C070 1.387(12) . ?
O01J C08C 1.368(15) . ?
C01K C01P 1.405(12) . ?
C01L C01X 1.441(11) . ?
C01L C020 1.402(11) . ?
C01M C01O 1.435(11) . ?
C01M C01Y 1.386(12) . ?
C01M C02M 1.461(12) . ?
C01N C024 1.396(12) . ?
C01N C029 1.397(11) . ?
C01P C02L 1.394(12) . ?
C01P C04F 1.505(12) . ?
C01Q C02L 1.400(13) . ?
C01Q C057 1.452(12) . ?
C01R C021 1.409(12) . ?
C01S C02H 1.423(12) . ?
C01T C01Z 1.418(11) . ?
C01T C02P 1.422(11) . ?
O01U C068 1.261(12) . ?
C01V C03O 1.418(12) . ?
C01V C044 1.399(12) . ?
C01V C04Q 1.494(12) . ?
C01W C01X 1.420(10) . ?
C01W C028 1.419(13) . ?
C01W C038 1.410(13) . ?
C01Y C02V 1.360(12) . ?
C01Y C03K 1.519(11) . ?
C01Z C02Y 1.427(12) . ?
C01Z C053 1.512(12) . ?
C020 C02A 1.407(11) . ?
C020 C02C 1.431(11) . ?
C021 C040 1.404(14) . ?
C021 C049 1.438(14) . ?
C023 C02O 1.399(13) . ?
C023 C03C 1.382(12) . ?
C023 C03L 1.500(13) . ?
C024 C027 1.461(12) . ?
C025 C03H 1.375(13) . ?
C025 C04U 1.495(15) . ?
C025 C06I 1.379(14) . ?
N026 C07V 1.41(2) . ?
N026 C090 1.47(2) . ?
N026 C09A 1.46(2) . ?
C027 C033 1.461(13) . ?
C027 C04M 1.359(13) . ?
C028 C02C 1.366(13) . ?
C029 C02S 1.402(13) . ?
C029 C047 1.477(13) . ?
C02A C02H 1.355(11) . ?
C02A C03T 1.534(12) . ?
C02D C03Z 1.477(14) . ?
C02D C05D 1.397(13) . ?
C02D C065 1.422(16) . ?
C02E C04Q 1.446(12) . ?
C02E C05D 1.548(11) . ?
C02G C058 1.392(13) . ?
C02H C034 1.528(12) . ?
C02K C02S 1.367(13) . ?
C02K C03N 1.405(11) . ?
C02K C085 1.527(15) . ?
C02L C05E 1.492(13) . ?
C02M C02P 1.352(12) . ?
C02N C02Y 1.393(12) . ?
C02O C03M 1.282(13) . ?
C02Q C040 1.365(14) . ?
C02Q C04T 1.444(13) . ?
C02Q C07E 1.500(14) . ?
C02R C048 1.374(15) . ?
C02R C067 1.411(15) . ?
C02S C05H 1.519(12) . ?
O02T C04V 1.229(13) . ?
C02U C05S 1.460(15) . ?
C02V C041 1.439(11) . ?
C02V C07C 1.495(13) . ?
C02W C03J 1.416(13) . ?
C02W C03Y 1.426(11) . ?
C02W C04P 1.379(13) . ?
O02X C073 1.246(13) . ?
C02Y C063 1.510(12) . ?
C02Z C044 1.363(13) . ?
C02Z C062 1.474(14) . ?
C030 C03H 1.582(13) . ?
C030 C07R 1.493(12) . ?
C031 C032 1.552(14) . ?
C031 C03G 1.425(13) . ?
C031 C042 1.403(13) . ?
C033 C047 1.311(14) . ?
C035 C05N 1.513(14) . ?
C035 C079 1.442(14) . ?
C036 C06S 1.468(17) . ?
C037 C03O 1.369(13) . ?
C037 C04Y 1.428(13) . ?
C038 C03R 1.520(11) . ?
C038 C03W 1.409(14) . ?
C039 C03L 1.404(13) . ?
C039 C05R 1.329(14) . ?
C03A C04A 1.483(13) . ?
C03A C04K 1.565(12) . ?
C03B C03V 1.448(14) . ?
C03B C05A 1.421(13) . ?
C03B C078 1.366(14) . ?
C03C C03G 1.398(12) . ?
C03D C061 1.560(13) . ?
C03D C072 1.476(13) . ?
C03E C03Y 1.399(12) . ?
C03E C04J 1.414(11) . ?
C03H C04R 1.366(12) . ?
C03I C05C 1.355(14) . ?
C03I C06X 1.384(14) . ?
C03J C04S 1.425(13) . ?
C03J C05P 1.450(13) . ?
C03L C042 1.326(13) . ?
C03M C05R 1.508(15) . ?
C03O C04X 1.460(14) . ?
C03P C03U 1.424(14) . ?
C03P C04P 1.346(12) . ?
C03Q C046 1.451(14) . ?
C03Q C04K 1.443(14) . ?
C03Q C05M 1.355(15) . ?
C03S C04A 1.401(13) . ?
C03S C06Z 1.513(16) . ?
C03S C074 1.393(14) . ?
C03U C05P 1.314(14) . ?
C03V C061 1.427(14) . ?
C03V C077 1.395(15) . ?
C03W C045 1.376(12) . ?
C03W C087 1.516(14) . ?
C03X C067 1.509(18) . ?
C03X C076 1.291(17) . ?
C03Z C04H 1.418(14) . ?
C03Z C04I 1.321(15) . ?
C040 C069 1.538(14) . ?
C043 C06Q 1.342(18) . ?
C043 C06S 1.383(19) . ?
C043 C08T 1.573(18) . ?
C046 C055 1.326(15) . ?
C046 C07I 1.403(14) . ?
C048 C04E 1.492(14) . ?
C049 C057 1.376(14) . ?
C04A C051 1.388(14) . ?
C04B C04W 1.407(13) . ?
C04B C06T 1.279(17) . ?
C04B C083 1.580(18) . ?
C04C C04K 1.378(14) . ?
C04C C06C 1.426(13) . ?
C04D C04L 1.379(16) . ?
C04D C06Q 1.408(15) . ?
C04E C06L 1.388(17) . ?
C04E C076 1.433(16) . ?
C04G C06D 1.426(14) . ?
C04H C07T 1.322(15) . ?
C04I C05T 1.403(15) . ?
C04J C04S 1.376(12) . ?
C04J C05K 1.504(13) . ?
C04L C06E 1.423(15) . ?
C04M C058 1.390(13) . ?
C04M C064 1.501(14) . ?
C04N C04U 1.403(14) . ?
C04N C06N 1.316(16) . ?
C04O C05O 1.498(14) . ?
C04Q C056 1.420(13) . ?
C04R C05O 1.456(13) . ?
C04U C05W 1.350(14) . ?
C04V C07J 1.463(17) . ?
C04X C062 1.347(14) . ?
C04Y C056 1.438(12) . ?
C04Y C068 1.469(13) . ?
C04Z C072 1.411(13) . ?
C04Z C080 1.374(16) . ?
C04Z C08W 1.488(18) . ?
C050 C05C 1.461(13) . ?
C050 C07R 1.407(14) . ?
C050 C08P 1.369(15) . ?
C051 C075 1.442(14) . ?
O052 C08C 1.266(14) . ?
C054 C05T 1.548(16) . ?
C055 C06C 1.390(15) . ?
C058 C088 1.505(14) . ?
C059 C05S 1.422(17) . ?
C059 C067 1.334(17) . ?
C059 C08S 1.586(17) . ?
C05A C06P 1.376(13) . ?
C05B C06K 1.408(16) . ?
C05B C079 1.477(14) . ?
C05B C07S 1.348(17) . ?
C05C C06U 1.415(15) . ?
C05D C05J 1.421(13) . ?
C05F C06P 1.393(15) . ?
C05F C077 1.334(15) . ?
C05G C06X 1.401(13) . ?
C05G C07R 1.420(14) . ?
C05I C06X 1.520(16) . ?
C05J C05T 1.415(13) . ?
C05L C05Q 1.388(13) . ?
C05L C05Z 1.375(15) . ?
C05L C073 1.517(17) . ?
C05M C06Y 1.370(15) . ?
C05N C060 1.424(14) . ?
C05N C07L 1.384(15) . ?
C05O C05W 1.356(13) . ?
C05Q C072 1.402(14) . ?
C05S C06W 1.467(18) . ?
C05U C06Z 1.340(14) . ?
C05U C08B 1.405(18) . ?
C05V C06Q 1.394(19) . ?
C05V C08I 1.35(2) . ?
C05Y C07A 1.497(15) . ?
C05Z C080 1.424(18) . ?
C060 C06B 1.415(18) . ?
C060 C07O 1.340(19) . ?
C061 C070 1.387(14) . ?
C065 C06M 1.297(15) . ?
C06A C06C 1.557(14) . ?
C06B C07F 1.450(16) . ?
C06B C07K 1.381(19) . ?
C06D C06L 1.303(16) . ?
C06D C08L 1.492(18) . ?
C06E C06T 1.449(18) . ?
C06E C08I 1.43(2) . ?
N06F C08U 1.31(2) . ?
N06F C095 1.560(19) . ?
N06F C097 1.50(2) . ?
N06G C08R 1.33(3) . ?
N06G C09D 1.46(2) . ?
N06G C8 1.57(3) . ?
C06H C06I 1.333(15) . ?
C06H C06N 1.52(2) . ?
O06J C07Q 1.273(18) . ?
C06K C06R 1.403(14) . ?
C06L C08H 1.524(17) . ?
C06M C07T 1.430(14) . ?
O06O C08U 1.208(18) . ?
C06R C089 1.45(2) . ?
C06S C08Y 1.52(2) . ?
C06T C08K 1.519(16) . ?
C06U C08A 1.318(16) . ?
C06Y C08N 1.481(16) . ?
C070 C07A 1.426(15) . ?
C071 C080 1.476(16) . ?
C071 C091 1.326(19) . ?
C074 C07B 1.456(18) . ?
C074 C07M 1.396(16) . ?
C075 C07B 1.324(15) . ?
C075 C08C 1.492(16) . ?
C078 C07A 1.386(15) . ?
C079 C07P 1.399(16) . ?
C07F C082 1.39(2) . ?
C07H C07S 1.479(19) . ?
C07H C089 1.32(2) . ?
C07I C08N 1.319(16) . ?
C07J C07K 1.418(18) . ?
C07J C07L 1.430(15) . ?
C07M C08B 1.335(19) . ?
O07N C08R 1.34(3) . ?
C07O C07Z 1.381(18) . ?
C07P C086 1.464(16) . ?
C07Q C086 1.527(18) . ?
C07S C07X 1.40(2) . ?
C07V O08D 1.228(19) . ?
C07V C09Q 1.41(2) . ?
C07X C086 1.374(17) . ?
C07Y C08W 1.387(17) . ?
C07Y C091 1.41(2) . ?
C07Z C082 1.47(2) . ?
C08A C08Q 1.461(17) . ?
N08E C092 1.50(2) . ?
N08E C09C 1.28(3) . ?
N08E C15 1.67(3) . ?
O08J C09C 1.23(3) . ?
C08P C08Q 1.318(17) . ?
C08R C09K 1.33(3) . ?
C08U C099 1.53(3) . ?
C098 C09C 1.54(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
N00D Fe01 N013 176.2(3) . . ?
N00I Fe01 N00D 90.5(3) . . ?
N00I Fe01 N013 92.5(3) . . ?
N00I Fe01 N018 82.8(3) . . ?
N00V Fe01 N00D 82.4(3) . . ?
N00V Fe01 N00I 94.7(3) . . ?
N00V Fe01 N013 95.0(3) . . ?
N00V Fe01 N018 175.2(3) . . ?
N00V Fe01 N01F 87.6(3) . . ?
N018 Fe01 N00D 93.5(3) . . ?
N018 Fe01 N013 89.3(3) . . ?
N01F Fe01 N00D 95.0(4) . . ?
N01F Fe01 N00I 174.3(3) . . ?
N01F Fe01 N013 82.1(4) . . ?
N01F Fe01 N018 95.3(3) . . ?
N00P Fe02 N00N 90.4(3) . . ?
N00P Fe02 N00U 82.7(3) . . ?
N00P Fe02 N010 94.4(3) . . ?
N00P Fe02 N011 92.4(3) . . ?
N00P Fe02 N014 173.8(3) . . ?
N00U Fe02 N00N 95.1(3) . . ?
N00U Fe02 N010 175.9(3) . . ?
N010 Fe02 N00N 81.9(3) . . ?
N011 Fe02 N00N 175.3(3) . . ?
N011 Fe02 N00U 88.9(3) . . ?
N011 Fe02 N010 94.1(3) . . ?
N014 Fe02 N00N 95.1(3) . . ?
N014 Fe02 N00U 94.0(3) . . ?
N014 Fe02 N010 89.1(3) . . ?
N014 Fe02 N011 82.2(4) . . ?
O00C Ti03 O00E 90.5(2) . . ?
O00C Ti03 O00H 174.2(3) . . ?
O00C Ti03 O00J 86.8(3) . . ?
O00C Ti03 O00L 93.5(3) . . ?
O00E Ti03 O00H 95.1(3) . . ?
O00E Ti03 O00J 169.8(3) . . ?
O00E Ti03 O00L 83.3(3) . . ?
O00F Ti03 O00C 94.3(3) . . ?
O00F Ti03 O00E 94.0(3) . . ?
O00F Ti03 O00H 86.7(3) . . ?
O00F Ti03 O00J 95.9(3) . . ?
O00F Ti03 O00L 171.8(3) . . ?
O00H Ti03 O00J 87.4(3) . . ?
O00H Ti03 O00L 85.7(3) . . ?
O00J Ti03 O00L 87.0(3) . . ?
O007 Ti04 O00A 92.7(3) . . ?
O007 Ti04 O00G 93.9(2) . . ?
O007 Ti04 O00M 170.9(2) . . ?
O007 Ti04 O00W 86.7(2) . . ?
O00G Ti04 O00A 84.4(3) . . ?
O00G Ti04 O00M 94.0(3) . . ?
O00G Ti04 O00W 169.2(3) . . ?
O00K Ti04 O007 98.8(3) . . ?
O00K Ti04 O00A 168.5(3) . . ?
O00K Ti04 O00G 93.2(3) . . ?
O00K Ti04 O00M 85.1(3) . . ?
O00K Ti04 O00W 97.4(3) . . ?
O00M Ti04 O00A 83.8(3) . . ?
O00W Ti04 O00A 84.8(3) . . ?
O00W Ti04 O00M 84.7(2) . . ?
O009 Ti05 O00O 91.3(3) . . ?
O009 Ti05 O00X 93.6(3) . . ?
O009 Ti05 O00Y 87.5(3) . . ?
O009 Ti05 O00Z 171.6(3) . . ?
O00X Ti05 O00O 84.8(3) . . ?
O00X Ti05 O00Y 172.0(3) . . ?
O00X Ti05 O00Z 94.4(3) . . ?
O00Y Ti05 O00O 87.3(3) . . ?
O00Z Ti05 O00O 86.8(3) . . ?
O00Z Ti05 O00Y 84.3(3) . . ?
O01I Ti05 O009 96.6(3) . . ?
O01I Ti05 O00O 171.9(3) . . ?
O01I Ti05 O00X 92.9(3) . . ?
O01I Ti05 O00Y 94.9(4) . . ?
O01I Ti05 O00Z 85.7(3) . . ?
O008 Ti06 O00Q 93.0(3) . . ?
O008 Ti06 O00T 86.0(3) . . ?
O008 Ti06 O016 171.8(3) . . ?
O008 Ti06 O01J 92.8(3) . . ?
O00Q Ti06 O00T 170.0(3) . . ?
O00Q Ti06 O016 94.8(3) . . ?
O00Q Ti06 O01J 85.1(3) . . ?
O00R Ti06 O008 95.8(3) . . ?
O00R Ti06 O00Q 92.7(3) . . ?
O00R Ti06 O00T 97.2(3) . . ?
O00R Ti06 O016 86.3(3) . . ?
O00R Ti06 O01J 171.2(3) . . ?
O00T Ti06 O016 85.9(3) . . ?
O00T Ti06 O01J 85.0(3) . . ?
O01J Ti06 O016 85.4(4) . . ?
C03E O007 Ti04 135.0(5) . . ?
C056 O008 Ti06 136.7(5) . . ?
C07P O009 Ti05 135.6(7) . . ?
C04O O00A Ti04 137.0(6) . . ?
C05Q O00C Ti03 136.2(5) . . ?
C01H N00D Fe01 112.6(5) . . ?
C02N N00D Fe01 130.2(5) . . ?
C02N N00D C01H 117.1(7) . . ?
C03G O00E Ti03 136.2(6) . . ?
C05J O00F Ti03 133.7(5) . . ?
C04R O00G Ti04 136.2(6) . . ?
C054 O00H Ti03 133.0(7) . . ?
C01B N00I Fe01 114.2(5) . . ?
C01K N00I Fe01 129.8(5) . . ?
C01K N00I C01B 116.1(7) . . ?
C073 O00J Ti03 132.8(7) . . ?
C04C O00K Ti04 136.5(6) . . ?
C032 O00L Ti03 136.5(6) . . ?
C06A O00M Ti04 136.7(6) . . ?
C01L N00N Fe02 114.6(5) . . ?
C01L N00N C01S 116.3(7) . . ?
C01S N00N Fe02 128.6(5) . . ?
C05I O00O Ti05 136.0(7) . . ?
C024 N00P Fe02 114.0(6) . . ?
C024 N00P C02G 114.8(7) . . ?
C02G N00P Fe02 131.2(5) . . ?
C051 O00Q Ti06 137.8(6) . . ?
C07L O00R Ti06 134.4(7) . . ?
C068 O00T Ti06 133.8(6) . . ?
C01N N00U Fe02 112.1(6) . . ?
C03N N00U Fe02 129.9(6) . . ?
C03N N00U C01N 117.9(7) . . ?
C01O N00V Fe01 114.5(5) . . ?
C041 N00V Fe01 128.9(6) . . ?
C041 N00V C01O 116.5(7) . . ?
C05K O00W Ti04 131.0(6) . . ?
C05G O00X Ti05 135.8(6) . . ?
C07Q O00Y Ti05 134.6(9) . . ?
C05Y O00Z Ti05 136.8(7) . . ?
C01X N010 Fe02 113.6(5) . . ?
C045 N010 Fe02 130.2(6) . . ?
C045 N010 C01X 116.1(7) . . ?
C048 N011 Fe02 115.9(8) . . ?
C048 N011 C04G 114.6(9) . . ?
C04G N011 Fe02 129.5(6) . . ?
C04L N013 Fe01 112.1(8) . . ?
C04W N013 Fe01 130.6(6) . . ?
C04W N013 C04L 117.4(9) . . ?
C02R N014 Fe02 110.4(7) . . ?
C02U N014 Fe02 129.8(7) . . ?
C02U N014 C02R 119.7(9) . . ?
C04V O016 Ti06 134.3(7) . . ?
C01R N018 Fe01 112.9(5) . . ?
C04T N018 Fe01 130.8(7) . . ?
C04T N018 C01R 116.3(8) . . ?
N00I C01B C01R 113.2(8) . . ?
C01Q C01B N00I 122.9(7) . . ?
C01Q C01B C01R 123.8(8) . . ?
C036 N01F Fe01 128.2(7) . . ?
C036 N01F C04D 118.0(9) . . ?
C04D N01F Fe01 113.8(8) . . ?
C03Y C01G C03C 113.6(6) . . ?
N00D C01H C01O 115.7(7) . . ?
N00D C01H C01T 124.1(7) . . ?
C01T C01H C01O 120.2(7) . . ?
C070 O01I Ti05 134.3(7) . . ?
C08C O01J Ti06 133.1(7) . . ?
N00I C01K C01P 124.3(7) . . ?
N00N C01L C01X 114.2(7) . . ?
N00N C01L C020 124.5(8) . . ?
C020 C01L C01X 121.2(7) . . ?
C01O C01M C02M 114.5(7) . . ?
C01Y C01M C01O 118.9(7) . . ?
C01Y C01M C02M 126.6(7) . . ?
N00U C01N C024 115.9(7) . . ?
N00U C01N C029 122.7(8) . . ?
C024 C01N C029 121.4(8) . . ?
N00V C01O C01H 114.7(7) . . ?
N00V C01O C01M 122.7(7) . . ?
C01H C01O C01M 122.6(7) . . ?
C01K C01P C04F 116.6(8) . . ?
C02L C01P C01K 119.4(8) . . ?
C02L C01P C04F 124.0(8) . . ?
C01B C01Q C02L 120.4(8) . . ?
C01B C01Q C057 116.2(9) . . ?
C02L C01Q C057 123.3(8) . . ?
N018 C01R C01B 116.7(7) . . ?
N018 C01R C021 124.2(8) . . ?
C021 C01R C01B 119.0(9) . . ?
N00N C01S C02H 122.7(7) . . ?
C01H C01T C01Z 118.6(7) . . ?
C01H C01T C02P 118.8(7) . . ?
C01Z C01T C02P 122.6(7) . . ?
C03O C01V C04Q 116.4(8) . . ?
C044 C01V C03O 122.4(9) . . ?
C044 C01V C04Q 121.2(8) . . ?
C028 C01W C01X 117.0(8) . . ?
C038 C01W C01X 116.7(8) . . ?
C038 C01W C028 126.3(7) . . ?
N010 C01X C01L 115.3(6) . . ?
N010 C01X C01W 124.4(7) . . ?
C01W C01X C01L 120.3(7) . . ?
C01M C01Y C03K 120.9(8) . . ?
C02V C01Y C01M 119.6(7) . . ?
C02V C01Y C03K 119.3(8) . . ?
C01T C01Z C02Y 116.9(7) . . ?
C01T C01Z C053 122.8(8) . . ?
C02Y C01Z C053 120.3(7) . . ?
C01L C020 C02A 117.5(7) . . ?
C01L C020 C02C 117.1(8) . . ?
C02A C020 C02C 125.4(8) . . ?
C01R C021 C049 117.8(8) . . ?
C040 C021 C01R 117.9(9) . . ?
C040 C021 C049 124.3(9) . . ?
C02O C023 C03L 114.5(8) . . ?
C03C C023 C02O 128.3(10) . . ?
C03C C023 C03L 117.2(9) . . ?
N00P C024 C01N 115.1(7) . . ?
N00P C024 C027 122.5(8) . . ?
C01N C024 C027 122.4(7) . . ?
C03H C025 C04U 115.8(9) . . ?
C03H C025 C06I 128.3(11) . . ?
C06I C025 C04U 115.9(10) . . ?
C07V N026 C090 129.6(16) . . ?
C07V N026 C09A 111.6(16) . . ?
C09A N026 C090 118.4(16) . . ?
C033 C027 C024 114.3(9) . . ?
C04M C027 C024 120.4(8) . . ?
C04M C027 C033 125.3(9) . . ?
C02C C028 C01W 122.6(7) . . ?
C01N C029 C02S 118.8(8) . . ?
C01N C029 C047 116.1(8) . . ?
C02S C029 C047 125.1(8) . . ?
C020 C02A C03T 120.5(7) . . ?
C02H C02A C020 119.3(8) . . ?
C02H C02A C03T 120.2(8) . . ?
C028 C02C C020 121.8(8) . . ?
C05D C02D C03Z 118.6(10) . . ?
C05D C02D C065 125.2(9) . . ?
C065 C02D C03Z 116.2(9) . . ?
C04Q C02E C05D 117.6(7) . . ?
N00P C02G C058 124.8(8) . . ?
C01S C02H C034 117.3(7) . . ?
C02A C02H C01S 119.4(8) . . ?
C02A C02H C034 123.2(8) . . ?
C02S C02K C03N 121.1(8) . . ?
C02S C02K C085 123.2(8) . . ?
C03N C02K C085 115.7(8) . . ?
C01P C02L C01Q 116.8(8) . . ?
C01P C02L C05E 120.6(9) . . ?
C01Q C02L C05E 122.6(8) . . ?
C02P C02M C01M 122.2(8) . . ?
N00D C02N C02Y 123.6(8) . . ?
C03M C02O C023 129.4(11) . . ?
C02M C02P C01T 121.8(8) . . ?
C040 C02Q C04T 118.9(8) . . ?
C040 C02Q C07E 126.6(9) . . ?
C04T C02Q C07E 114.1(10) . . ?
N014 C02R C067 119.3(12) . . ?
C048 C02R N014 117.4(9) . . ?
C048 C02R C067 123.2(11) . . ?
C029 C02S C05H 121.9(9) . . ?
C02K C02S C029 117.5(7) . . ?
C02K C02S C05H 120.4(9) . . ?
N014 C02U C05S 123.2(11) . . ?
C01Y C02V C041 118.6(8) . . ?
C01Y C02V C07C 124.5(8) . . ?
C041 C02V C07C 116.9(8) . . ?
C03J C02W C03Y 117.5(9) . . ?
C04P C02W C03J 119.0(8) . . ?
C04P C02W C03Y 123.4(8) . . ?
C01Z C02Y C063 121.3(8) . . ?
C02N C02Y C01Z 119.6(8) . . ?
C02N C02Y C063 119.0(8) . . ?
C044 C02Z C062 119.3(10) . . ?
C07R C030 C03H 113.7(8) . . ?
C03G C031 C032 119.7(9) . . ?
C042 C031 C032 122.8(9) . . ?
C042 C031 C03G 117.4(9) . . ?
O00B C032 C031 114.8(10) . . ?
O00L C032 O00B 125.1(9) . . ?
O00L C032 C031 119.5(9) . . ?
C047 C033 C027 122.7(10) . . ?
C079 C035 C05N 117.4(8) . . ?
N01F C036 C06S 122.5(12) . . ?
C03O C037 C04Y 119.9(9) . . ?
C01W C038 C03R 121.6(9) . . ?
C03W C038 C01W 119.3(7) . . ?
C03W C038 C03R 119.0(8) . . ?
C05R C039 C03L 124.9(10) . . ?
C04A C03A C04K 116.9(7) . . ?
C05A C03B C03V 118.4(9) . . ?
C078 C03B C03V 119.7(10) . . ?
C078 C03B C05A 121.9(10) . . ?
C023 C03C C01G 121.3(8) . . ?
C023 C03C C03G 120.9(9) . . ?
C03G C03C C01G 117.7(8) . . ?
C072 C03D C061 116.7(8) . . ?
O007 C03E C03Y 118.3(6) . . ?
O007 C03E C04J 120.5(8) . . ?
C03Y C03E C04J 121.2(8) . . ?
O00E C03G C031 120.5(8) . . ?
O00E C03G C03C 118.4(8) . . ?
C03C C03G C031 121.0(9) . . ?
C025 C03H C030 120.4(8) . . ?
C04R C03H C025 123.1(10) . . ?
C04R C03H C030 116.5(8) . . ?
C05C C03I C06X 121.4(9) . . ?
C02W C03J C04S 120.2(8) . . ?
C02W C03J C05P 118.2(9) . . ?
C04S C03J C05P 121.1(9) . . ?
C039 C03L C023 116.4(10) . . ?
C042 C03L C023 119.8(8) . . ?
C042 C03L C039 123.7(10) . . ?
C02O C03M C05R 115.9(11) . . ?
N00U C03N C02K 122.0(8) . . ?
C01V C03O C04X 116.7(9) . . ?
C037 C03O C01V 124.5(10) . . ?
C037 C03O C04X 118.9(9) . . ?
C04P C03P C03U 120.1(10) . . ?
C04K C03Q C046 117.4(11) . . ?
C05M C03Q C046 120.2(10) . . ?
C05M C03Q C04K 122.3(9) . . ?
C04A C03S C06Z 121.1(9) . . ?
C074 C03S C04A 122.6(10) . . ?
C074 C03S C06Z 116.1(9) . . ?
C05P C03U C03P 120.4(8) . . ?
C061 C03V C03B 120.3(10) . . ?
C077 C03V C03B 118.6(9) . . ?
C077 C03V C061 121.1(10) . . ?
C038 C03W C087 122.6(8) . . ?
C045 C03W C038 119.5(9) . . ?
C045 C03W C087 117.9(10) . . ?
C076 C03X C067 124.6(11) . . ?
C02W C03Y C01G 120.6(8) . . ?
C03E C03Y C01G 118.9(7) . . ?
C03E C03Y C02W 120.3(8) . . ?
C04H C03Z C02D 117.9(10) . . ?
C04I C03Z C02D 120.1(10) . . ?
C04I C03Z C04H 122.0(10) . . ?
C021 C040 C069 120.4(10) . . ?
C02Q C040 C021 119.0(9) . . ?
C02Q C040 C069 120.4(10) . . ?
N00V C041 C02V 123.6(8) . . ?
C03L C042 C031 123.3(9) . . ?
C06Q C043 C06S 122.2(12) . . ?
C06Q C043 C08T 120.6(13) . . ?
C06S C043 C08T 117.1(15) . . ?
C02Z C044 C01V 120.1(10) . . ?
N010 C045 C03W 124.0(9) . . ?
C055 C046 C03Q 119.8(11) . . ?
C055 C046 C07I 120.7(10) . . ?
C07I C046 C03Q 119.5(10) . . ?
C033 C047 C029 123.1(8) . . ?
N011 C048 C02R 113.6(9) . . ?
N011 C048 C04E 123.5(11) . . ?
C02R C048 C04E 122.9(10) . . ?
C057 C049 C021 121.8(8) . . ?
C03S C04A C03A 123.5(10) . . ?
C051 C04A C03A 119.2(9) . . ?
C051 C04A C03S 117.3(9) . . ?
C04W C04B C083 114.9(11) . . ?
C06T C04B C04W 123.4(13) . . ?
C06T C04B C083 121.5(11) . . ?
O00K C04C C04K 118.5(8) . . ?
O00K C04C C06C 122.3(9) . . ?
C04K C04C C06C 119.2(10) . . ?
N01F C04D C06Q 123.0(13) . . ?
C04L C04D N01F 114.5(9) . . ?
C04L C04D C06Q 122.5(12) . . ?
C06L C04E C048 117.1(9) . . ?
C06L C04E C076 130.5(11) . . ?
C076 C04E C048 112.4(12) . . ?
N011 C04G C06D 124.6(11) . . ?
C07T C04H C03Z 120.9(10) . . ?
C03Z C04I C05T 122.8(9) . . ?
C03E C04J C05K 123.0(9) . . ?
C04S C04J C03E 118.8(9) . . ?
C04S C04J C05K 118.3(8) . . ?
C03Q C04K C03A 118.3(9) . . ?
C04C C04K C03A 121.0(9) . . ?
C04C C04K C03Q 120.7(9) . . ?
N013 C04L C04D 117.5(10) . . ?
N013 C04L C06E 122.4(12) . . ?
C04D C04L C06E 120.1(11) . . ?
C027 C04M C058 116.9(9) . . ?
C027 C04M C064 121.9(9) . . ?
C058 C04M C064 121.2(10) . . ?
C06N C04N C04U 123.9(12) . . ?
O00A C04O C05O 118.6(10) . . ?
O015 C04O O00A 123.4(10) . . ?
O015 C04O C05O 117.9(11) . . ?
C03P C04P C02W 121.3(9) . . ?
C02E C04Q C01V 121.7(8) . . ?
C056 C04Q C01V 118.7(8) . . ?
C056 C04Q C02E 119.6(8) . . ?
O00G C04R C05O 120.9(8) . . ?
C03H C04R O00G 118.9(9) . . ?
C03H C04R C05O 120.1(9) . . ?
C04J C04S C03J 121.1(8) . . ?
N018 C04T C02Q 123.5(9) . . ?
C04N C04U C025 116.4(10) . . ?
C05W C04U C025 118.4(9) . . ?
C05W C04U C04N 125.1(11) . . ?
O016 C04V C07J 117.7(10) . . ?
O02T C04V O016 121.3(12) . . ?
O02T C04V C07J 120.1(12) . . ?
N013 C04W C04B 121.7(10) . . ?
C062 C04X C03O 120.8(10) . . ?
C037 C04Y C056 119.0(8) . . ?
C037 C04Y C068 118.9(8) . . ?
C056 C04Y C068 122.1(8) . . ?
C072 C04Z C08W 119.1(10) . . ?
C080 C04Z C072 123.1(10) . . ?
C080 C04Z C08W 117.7(11) . . ?
C07R C050 C05C 118.8(9) . . ?
C08P C050 C05C 115.8(9) . . ?
C08P C050 C07R 124.6(9) . . ?
O00Q C051 C075 119.9(9) . . ?
C04A C051 O00Q 119.0(8) . . ?
C04A C051 C075 121.1(9) . . ?
O00H C054 O01D 123.1(12) . . ?
O00H C054 C05T 119.7(10) . . ?
O01D C054 C05T 117.1(13) . . ?
C046 C055 C06C 123.3(10) . . ?
O008 C056 C04Q 119.2(8) . . ?
O008 C056 C04Y 119.4(8) . . ?
C04Q C056 C04Y 121.2(8) . . ?
C049 C057 C01Q 121.2(9) . . ?
C02G C058 C088 117.9(9) . . ?
C04M C058 C02G 120.5(9) . . ?
C04M C058 C088 121.5(10) . . ?
C05S C059 C08S 114.7(14) . . ?
C067 C059 C05S 120.8(11) . . ?
C067 C059 C08S 124.6(13) . . ?
C06P C05A C03B 118.9(9) . . ?
C06K C05B C079 118.7(10) . . ?
C07S C05B C06K 122.5(12) . . ?
C07S C05B C079 118.5(12) . . ?
C03I C05C C050 120.2(10) . . ?
C03I C05C C06U 120.4(10) . . ?
C06U C05C C050 119.1(10) . . ?
C02D C05D C02E 121.9(8) . . ?
C02D C05D C05J 119.1(8) . . ?
C05J C05D C02E 119.0(8) . . ?
C077 C05F C06P 120.4(10) . . ?
O00X C05G C07R 115.2(8) . . ?
C06X C05G O00X 122.0(9) . . ?
C06X C05G C07R 122.8(10) . . ?
O00O C05I C06X 119.0(9) . . ?
O00S C05I O00O 120.2(11) . . ?
O00S C05I C06X 120.5(11) . . ?
O00F C05J C05D 117.0(7) . . ?
O00F C05J C05T 122.1(9) . . ?
C05T C05J C05D 120.8(9) . . ?
O00W C05K C04J 117.7(8) . . ?
O019 C05K O00W 123.6(9) . . ?
O019 C05K C04J 118.4(9) . . ?
C05Q C05L C073 122.5(10) . . ?
C05Z C05L C05Q 122.7(11) . . ?
C05Z C05L C073 114.7(10) . . ?
C03Q C05M C06Y 121.2(10) . . ?
C060 C05N C035 121.6(11) . . ?
C07L C05N C035 121.4(9) . . ?
C07L C05N C060 116.9(11) . . ?
C04R C05O C04O 121.8(9) . . ?
C05W C05O C04O 121.9(10) . . ?
C05W C05O C04R 116.1(9) . . ?
C03U C05P C03J 120.3(9) . . ?
O00C C05Q C072 119.2(8) . . ?
C05L C05Q O00C 120.9(9) . . ?
C05L C05Q C072 119.7(9) . . ?
C039 C05R C03M 118.7(10) . . ?
C02U C05S C06W 115.2(12) . . ?
C059 C05S C02U 115.8(12) . . ?
C059 C05S C06W 129.0(11) . . ?
C04I C05T C054 121.9(9) . . ?
C04I C05T C05J 118.4(10) . . ?
C05J C05T C054 119.5(10) . . ?
C06Z C05U C08B 123.4(13) . . ?
C08I C05V C06Q 120.9(12) . . ?
C04U C05W C05O 125.2(10) . . ?
O00Z C05Y C07A 114.2(10) . . ?
O01A C05Y O00Z 125.7(10) . . ?
O01A C05Y C07A 118.6(11) . . ?
C05L C05Z C080 118.6(11) . . ?
C06B C060 C05N 120.5(13) . . ?
C07O C060 C05N 122.4(13) . . ?
C07O C060 C06B 117.1(10) . . ?
C03V C061 C03D 121.5(9) . . ?
C070 C061 C03D 121.9(9) . . ?
C070 C061 C03V 116.6(10) . . ?
C04X C062 C02Z 120.4(10) . . ?
C06M C065 C02D 123.5(12) . . ?
C02R C067 C03X 112.4(12) . . ?
C059 C067 C02R 121.2(12) . . ?
C059 C067 C03X 126.4(11) . . ?
O00T C068 C04Y 120.7(9) . . ?
O01U C068 O00T 118.0(9) . . ?
O01U C068 C04Y 121.0(9) . . ?
O00M C06A C06C 117.2(8) . . ?
O012 C06A O00M 125.1(9) . . ?
O012 C06A C06C 117.3(10) . . ?
C060 C06B C07F 122.0(14) . . ?
C07K C06B C060 119.6(11) . . ?
C07K C06B C07F 118.3(14) . . ?
C04C C06C C06A 120.0(9) . . ?
C055 C06C C04C 119.3(10) . . ?
C055 C06C C06A 120.7(9) . . ?
C04G C06D C08L 120.2(11) . . ?
C06L C06D C04G 120.2(13) . . ?
C06L C06D C08L 119.6(11) . . ?
C04L C06E C06T 117.3(11) . . ?
C04L C06E C08I 115.6(14) . . ?
C08I C06E C06T 127.1(13) . . ?
C08U N06F C095 129.8(17) . . ?
C08U N06F C097 112.1(15) . . ?
C097 N06F C095 117.5(13) . . ?
C08R N06G C09D 129(2) . . ?
C08R N06G C8 123(2) . . ?
C09D N06G C8 107.7(19) . . ?
C06I C06H C06N 113.1(13) . . ?
C06H C06I C025 128.9(13) . . ?
C06R C06K C05B 120.8(12) . . ?
C04E C06L C08H 117.5(12) . . ?
C06D C06L C04E 119.7(11) . . ?
C06D C06L C08H 122.7(14) . . ?
C065 C06M C07T 119.7(12) . . ?
C04N C06N C06H 121.1(12) . . ?
C05A C06P C05F 121.8(10) . . ?
C043 C06Q C04D 117.7(13) . . ?
C043 C06Q C05V 124.9(12) . . ?
C05V C06Q C04D 117.4(15) . . ?
C06K C06R C089 117.0(14) . . ?
C036 C06S C08Y 114.8(14) . . ?
C043 C06S C036 116.5(13) . . ?
C043 C06S C08Y 128.7(14) . . ?
C04B C06T C06E 117.7(11) . . ?
C04B C06T C08K 125.4(16) . . ?
C06E C06T C08K 116.8(14) . . ?
C08A C06U C05C 120.8(11) . . ?
C03I C06X C05G 118.7(10) . . ?
C03I C06X C05I 119.1(9) . . ?
C05G C06X C05I 122.3(10) . . ?
C05M C06Y C08N 117.3(12) . . ?
C05U C06Z C03S 117.6(11) . . ?
O01I C070 C07A 120.4(9) . . ?
C061 C070 O01I 116.1(9) . . ?
C061 C070 C07A 123.5(10) . . ?
C091 C071 C080 113.7(13) . . ?
C04Z C072 C03D 125.2(9) . . ?
C05Q C072 C03D 117.5(8) . . ?
C05Q C072 C04Z 117.3(9) . . ?
O00J C073 C05L 120.1(9) . . ?
O02X C073 O00J 115.1(12) . . ?
O02X C073 C05L 124.8(12) . . ?
C03S C074 C07B 118.3(10) . . ?
C03S C074 C07M 121.9(12) . . ?
C07M C074 C07B 119.7(11) . . ?
C051 C075 C08C 121.1(11) . . ?
C07B C075 C051 120.7(11) . . ?
C07B C075 C08C 118.0(11) . . ?
C03X C076 C04E 124.4(12) . . ?
C05F C077 C03V 121.9(10) . . ?
C03B C078 C07A 121.8(10) . . ?
C035 C079 C05B 122.1(10) . . ?
C07P C079 C035 120.4(9) . . ?
C07P C079 C05B 117.5(10) . . ?
C070 C07A C05Y 125.2(10) . . ?
C078 C07A C05Y 116.7(10) . . ?
C078 C07A C070 118.0(9) . . ?
C075 C07B C074 119.6(11) . . ?
C082 C07F C06B 116.1(14) . . ?
C089 C07H C07S 122.4(15) . . ?
C08N C07I C046 119.0(11) . . ?
C07K C07J C04V 119.3(11) . . ?
C07K C07J C07L 114.9(12) . . ?
C07L C07J C04V 125.6(10) . . ?
C06B C07K C07J 122.9(12) . . ?
O00R C07L C07J 119.0(10) . . ?
C05N C07L O00R 116.0(9) . . ?
C05N C07L C07J 124.8(10) . . ?
C08B C07M C074 120.8(12) . . ?
C060 C07O C07Z 127.6(15) . . ?
O009 C07P C079 119.1(9) . . ?
O009 C07P C086 118.8(10) . . ?
C079 C07P C086 121.7(10) . . ?
O00Y C07Q O06J 118.7(13) . . ?
O00Y C07Q C086 120.5(14) . . ?
O06J C07Q C086 120.6(15) . . ?
C050 C07R C030 124.5(9) . . ?
C050 C07R C05G 116.7(9) . . ?
C05G C07R C030 118.6(9) . . ?
C05B C07S C07H 116.2(16) . . ?
C05B C07S C07X 123.5(13) . . ?
C07X C07S C07H 120.3(14) . . ?
C04H C07T C06M 121.7(11) . . ?
N026 C07V C09Q 106.3(18) . . ?
O08D C07V N026 113.4(19) . . ?
O08D C07V C09Q 140(2) . . ?
C086 C07X C07S 120.9(14) . . ?
C08W C07Y C091 118.2(13) . . ?
C07O C07Z C082 114.1(15) . . ?
C04Z C080 C05Z 118.5(11) . . ?
C04Z C080 C071 123.5(14) . . ?
C05Z C080 C071 118.0(12) . . ?
C07F C082 C07Z 122.9(12) . . ?
C07P C086 C07Q 121.7(12) . . ?
C07X C086 C07P 117.4(13) . . ?
C07X C086 C07Q 120.8(13) . . ?
C07H C089 C06R 120.7(14) . . ?
C06U C08A C08Q 120.2(13) . . ?
C07M C08B C05U 119.9(11) . . ?
O01J C08C C075 122.1(10) . . ?
O052 C08C O01J 118.5(11) . . ?
O052 C08C C075 119.1(13) . . ?
C092 N08E C15 114.2(16) . . ?
C09C N08E C092 131(2) . . ?
C09C N08E C15 114.7(19) . . ?
C05V C08I C06E 123.4(14) . . ?
C07I C08N C06Y 122.7(11) . . ?
C08Q C08P C050 125.7(12) . . ?
C08P C08Q C08A 117.7(12) . . ?
N06G C08R O07N 116(2) . . ?
N06G C08R C09K 125(3) . . ?
C09K C08R O07N 118(3) . . ?
N06F C08U C099 103.1(16) . . ?
O06O C08U N06F 129(2) . . ?
O06O C08U C099 127.5(17) . . ?
C07Y C08W C04Z 118.7(14) . . ?
C071 C091 C07Y 127.7(14) . . ?
N08E C09C C098 112(2) . . ?
O08J C09C N08E 115(3) . . ?
O08J C09C C098 129(2) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.004 0.137 5139 1343 ' '
2 0.412 0.545 0.236 11 1 ' '
3 0.588 0.455 0.764 11 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.744
# start Validation Reply Form
_vrf_PLAT084_cgh16-43-10_sq      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
_vrf_PLAT341_cgh16-43-10_sq      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.016 Ang.
RESPONSE: The crystal under investigation showed no significant
intensity above 1\A resolution.
;
# end Validation Reply Form
