# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_x191213_tk01-0140-1_ph2-bztrop
_database_code_depnum_ccdc_archive 'CCDC 2115589'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C23 H16 O)'
_chemical_formula_sum            'C184 H128 O8'
_chemical_formula_weight         2466.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H14 O1'
_chemical_oxdiff_usercomment     'X191213_TK01-XXX-1_Ph2-BzTrop C23 H14 O1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.99710(10)
_cell_length_b                   21.3867(2)
_cell_length_c                   28.8610(2)
_cell_angle_alpha                76.1520(10)
_cell_angle_beta                 85.8840(10)
_cell_angle_gamma                86.2040(10)
_cell_volume                     6565.15(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38794
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.8900
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85463
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.608
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  67.00   0.50    0.37    --   47.45 -73.00 -52.00  182
  2  ω     79.00 104.00   0.50    1.49    --   70.50 -99.00 -60.00   50
  3  ω     21.00  46.00   0.50    1.49    --   70.50 -73.00 -52.00   50
  4  ω     19.00  58.00   0.50    1.49    --   70.50 -99.00 -60.00   78
  5  ω    -22.00  18.00   0.50    0.37    --   47.45 -37.00-180.00   80
  6  ω    -95.00 -20.00   0.50    0.37    --  -47.45 125.00  30.00  150
  7  ω    -61.00  -4.00   0.50    0.37    --  -47.45  73.00  76.00  114
  8  ω     74.00 107.00   0.50    0.37    --   47.45  73.00  76.00   66
  9  ω     53.00  79.00   0.50    1.49    --   70.50  73.00  76.00   52
 10  ω     71.00 101.00   0.50    0.37    --   47.45 125.00 -60.00   60
 11  ω     72.00 119.00   0.50    0.37    --   47.45 125.00-180.00   94
 12  ω    -58.00 -33.00   0.50    1.49    -- -106.00  37.00 -60.00   50
 13  ω    -75.00 -50.00   0.50    1.49    -- -106.00  77.00-150.00   50
 14  ω    -77.00 -43.00   0.50    1.49    -- -106.00 125.00 -60.00   68
 15  ω    -76.00 -33.00   0.50    1.49    -- -106.00 125.00  30.00   86
 16  ω    -97.00 -71.00   0.50    1.49    -- -106.00  37.00 -60.00   52
 17  ω   -124.00 -98.00   0.50    1.49    -- -106.00  77.00-150.00   52
 18  ω   -115.00 -33.00   0.50    1.49    -- -106.00 125.00-120.00  164
 19  ω   -115.00 -46.00   0.50    1.49    -- -106.00 125.00-150.00  138
 20  ω   -119.00 -59.00   0.50    1.49    -- -106.00  19.00  30.00  120
 21  ω   -117.00 -26.00   0.50    0.37    --  -47.45 -73.00 -52.00  182
 22  ω   -120.00 -71.00   0.50    0.37    --  -47.45-125.00  60.00   98
 23  ω   -128.00 -95.00   0.50    1.49    -- -106.00 -37.00  90.00   66
 24  ω   -138.00 -93.00   0.50    1.49    -- -106.00 -19.00 150.00   90
 25  ω   -121.00 -56.00   0.50    1.49    -- -106.00  57.00  90.00  130
 26  ω   -117.00 -38.00   0.50    1.49    -- -106.00  73.00  76.00  158
 27  ω   -117.00 -34.00   0.50    1.49    -- -106.00 125.00  90.00  166
 28  ω   -117.00 -91.00   0.50    1.49    -- -106.00 125.00  30.00   52
 29  ω   -164.00-139.00   0.50    1.49    -- -106.00 -19.00 150.00   50
 30  ω   -177.00 -93.00   0.50    1.49    -- -106.00 -37.00  60.00  168
 31  ω   -164.00 -85.00   0.50    1.49    -- -106.00 -73.00 -52.00  158
 32  ω   -126.00-101.00   0.50    1.49    -- -106.00 -37.00-150.00   50
 33  ω   -176.00-141.00   0.50    1.49    -- -106.00 -37.00-150.00   70
 34  ω   -172.00 -75.00   0.50    1.49    -- -106.00-125.00  30.00  194
 35  ω   -173.00 -81.00   0.50    1.49    -- -106.00-125.00  90.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0776833000
_diffrn_orient_matrix_UB_12      -0.0254644000
_diffrn_orient_matrix_UB_13      0.0435832000
_diffrn_orient_matrix_UB_21      -0.0587226000
_diffrn_orient_matrix_UB_22      -0.0656352000
_diffrn_orient_matrix_UB_23      0.0094507000
_diffrn_orient_matrix_UB_31      0.1014584000
_diffrn_orient_matrix_UB_32      -0.0237044000
_diffrn_orient_matrix_UB_33      -0.0323070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22157
_reflns_number_total             26553
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         26553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.046
_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)+(0.0627P)²+1.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C122(H122), C57(H57), C43(H43), C98(H98), C153(H153), C129(H129), C9(H9),
 C19(H19), C116(H116), C26(H26), C33(H33), C47(H47), C146(H146), C170(H170),
 C127(H127), C148(H148), C74(H74), C163(H163), C81(H81), C103(H103), C2(H2),
 C67(H67), C85(H85), C28(H28), C175(H175), C50(H50), C151(H151), C89(H89),
 C22(H22), C137(H137), C174(H174), C149(H149), C100(H100), C88(H88), C126(H126),
  C20(H20), C30(H30), C172(H172), C177(H177), C4(H4), C105(H105), C46(H46),
 C44(H44), C173(H173), C124(H124), C79(H79), C23(H23), C29(H29), C125(H125),
 C102(H102), C6(H6), C115(H115), C117(H117), C150(H150), C55(H55), C157(H157),
 C21(H21), C101(H101), C45(H45), C7(H7), C31(H31), C52(H52), C71(H71), C87(H87),
  C161(H161), C86(H86), C139(H139), C119(H119), C113(H113), C187(H187),
 C109(H109), C5(H5), C133(H133), C167(H167), C91(H91), C65(H65), C185(H185),
 C136(H136), C68(H68), C95(H95), C17(H17), C181(H181), C54(H54), C61(H61),
 C118(H118), C78(H78), C164(H164), C76(H76), C160(H160), C53(H53), C13(H13),
 C70(H70), C41(H41), C69(H69), C158(H158), C135(H135), C188(H188), C77(H77),
 C143(H143), C165(H165), C134(H134), C159(H159), C140(H140), C16(H16),
 C184(H184), C37(H37), C112(H112), C64(H64), C166(H166), C94(H94), C14(H14),
 C62(H62), C111(H111), C15(H15), C110(H110), C92(H92), C182(H182), C189(H189),
 C191(H191), C93(H93), C183(H183), C63(H63), C141(H141), C142(H142), C40(H40),
 C38(H38), C190(H190), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O24 O 0.86505(8) 0.86048(4) 0.11934(3) 0.02851(19) Uani 1 1 d . . . . .
O48 O 0.36390(8) 0.36004(4) 0.11778(3) 0.0301(2) Uani 1 1 d . . . . .
O72 O 0.88576(8) 0.38621(4) 0.37138(4) 0.0354(2) Uani 1 1 d . . . . .
O96 O 0.36398(8) -0.12097(4) 0.37582(4) 0.0341(2) Uani 1 1 d . . . . .
O120 O 0.76505(9) 0.42122(5) 0.56998(3) 0.0368(2) Uani 1 1 d . . . . .
O144 O -0.07442(10) 0.16987(4) 0.08988(3) 0.0386(2) Uani 1 1 d . . . . .
O168 O 0.40955(10) 0.66775(4) 0.09787(3) 0.0369(2) Uani 1 1 d . . . . .
O192 O 0.79270(11) 0.07362(5) 0.41124(4) 0.0462(3) Uani 1 1 d . . . . .
C128 C -0.12465(10) 0.06340(5) -0.02372(4) 0.0213(2) Uani 1 1 d . . . . .
C147 C 0.37677(10) 0.56495(5) -0.01961(4) 0.0210(2) Uani 1 1 d . . . . .
C152 C 0.32903(10) 0.51786(5) 0.01936(4) 0.0215(2) Uani 1 1 d . . . . .
C123 C -0.17294(10) 0.01819(5) 0.01633(4) 0.0216(2) Uani 1 1 d . . . . .
C42 C 0.55385(10) 0.28447(5) 0.15595(4) 0.0214(2) Uani 1 1 d . . . . .
C34 C 0.43243(10) 0.25671(5) 0.15642(4) 0.0212(2) Uani 1 1 d . . . . .
C18 C 1.05262(10) 0.78529(5) 0.16189(4) 0.0215(2) Uani 1 1 d . . . . .
C176 C 0.87969(10) 0.18340(5) 0.51868(4) 0.0223(2) Uani 1 1 d . . . . .
C99 C 0.59332(10) 0.27486(5) 0.51328(4) 0.0224(2) Uani 1 1 d . . . . .
C66 C 0.69504(11) 0.45189(5) 0.32594(4) 0.0234(2) Uani 1 1 d . . . . .
C8 C 0.82855(11) 0.64957(5) 0.17650(4) 0.0232(2) Uani 1 1 d . . . . .
C82 C 0.52140(11) -0.04929(6) 0.36003(4) 0.0231(2) Uani 1 1 d . . . . .
C104 C 0.62713(10) 0.31792(5) 0.46969(4) 0.0229(2) Uani 1 1 d . . . . .
C27 C 0.20693(11) 0.16553(5) 0.16574(4) 0.0227(2) Uani 1 1 d . . . . .
C32 C 0.32885(11) 0.14832(5) 0.17786(4) 0.0228(2) Uani 1 1 d . . . . .
C25 C 0.20545(10) 0.28931(6) 0.13704(4) 0.0224(2) Uani 1 1 d . . . . .
C171 C 0.91995(10) 0.22729(5) 0.47640(4) 0.0223(2) Uani 1 1 d . . . . .
C145 C 0.41847(10) 0.65790(5) 0.01896(4) 0.0216(2) Uani 1 1 d . . . . .
C122 C -0.18416(10) 0.02549(5) 0.06492(4) 0.0229(2) Uani 1 1 d . . . . .
H122 H -0.220752 -0.009874 0.086585 0.028 Uiso 1 1 calc R U . . .
C57 C 0.80210(11) 0.55067(6) 0.31326(4) 0.0248(2) Uani 1 1 d . . . . .
H57 H 0.727078 0.567293 0.299638 0.030 Uiso 1 1 calc R U . . .
C154 C 0.33948(10) 0.56926(5) 0.09141(4) 0.0223(2) Uani 1 1 d . . . . .
C84 C 0.17360(11) -0.04493(5) 0.33955(4) 0.0237(2) Uani 1 1 d . . . . .
C106 C 0.69469(10) 0.41563(5) 0.49684(4) 0.0221(2) Uani 1 1 d . . . . .
C10 C 0.93294(10) 0.75764(5) 0.15959(4) 0.0211(2) Uani 1 1 d . . . . .
C3 C 0.70423(11) 0.66808(6) 0.16925(4) 0.0243(2) Uani 1 1 d . . . . .
C49 C 1.02956(11) 0.46537(6) 0.35826(4) 0.0233(2) Uani 1 1 d . . . . .
C73 C 0.29474(11) -0.01714(6) 0.33944(4) 0.0232(2) Uani 1 1 d . . . . .
C43 C 0.65331(11) 0.26496(6) 0.12914(5) 0.0253(2) Uani 1 1 d . . . . .
H43 H 0.642889 0.235042 0.110322 0.030 Uiso 1 1 calc R U . . .
C98 C 0.59280(10) 0.28793(5) 0.56007(4) 0.0232(2) Uani 1 1 d . . . . .
H98 H 0.552967 0.256483 0.584276 0.028 Uiso 1 1 calc R U . . .
C153 C 0.31411(10) 0.52349(5) 0.06823(4) 0.0227(2) Uani 1 1 d . . . . .
H153 H 0.278540 0.487064 0.089016 0.027 Uiso 1 1 calc R U . . .
C162 C 0.31781(11) 0.55083(6) 0.14458(4) 0.0241(2) Uani 1 1 d . . . . .
C11 C 0.83568(10) 0.80571(5) 0.14015(4) 0.0214(2) Uani 1 1 d . . . . .
C132 C -0.17332(11) 0.05643(6) 0.13989(4) 0.0249(2) Uani 1 1 d . . . . .
C121 C -0.15392(11) 0.07183(5) 0.08659(4) 0.0230(2) Uani 1 1 d . . . . .
C58 C 0.80718(11) 0.48580(5) 0.32968(4) 0.0225(2) Uani 1 1 d . . . . .
C130 C -0.07244(10) 0.15687(5) 0.01212(4) 0.0224(2) Uani 1 1 d . . . . .
C129 C -0.08165(10) 0.12541(5) -0.02282(4) 0.0233(2) Uani 1 1 d . . . . .
H129 H -0.053755 0.149324 -0.053447 0.028 Uiso 1 1 calc R U . . .
C9 C 0.92640(11) 0.69278(6) 0.17347(4) 0.0233(2) Uani 1 1 d . . . . .
H9 H 1.001756 0.671046 0.183273 0.028 Uiso 1 1 calc R U . . .
C108 C 0.62546(11) 0.32804(6) 0.62996(4) 0.0250(2) Uani 1 1 d . . . . .
C19 C 1.15756(11) 0.76529(6) 0.13819(4) 0.0251(2) Uani 1 1 d . . . . .
H19 H 1.152154 0.735082 0.119150 0.030 Uiso 1 1 calc R U . . .
C116 C 0.90015(11) 0.55372(6) 0.44427(4) 0.0258(2) Uani 1 1 d . . . . .
H116 H 0.984998 0.560821 0.439747 0.031 Uiso 1 1 calc R U . . .
C178 C 0.81734(10) 0.08761(5) 0.48741(4) 0.0237(2) Uani 1 1 d . . . . .
C26 C 0.15703(10) 0.23054(6) 0.14745(4) 0.0236(2) Uani 1 1 d . . . . .
H26 H 0.072844 0.232342 0.141537 0.028 Uiso 1 1 calc R U . . .
C33 C 0.42618(11) 0.19223(6) 0.17306(4) 0.0239(2) Uani 1 1 d . . . . .
H33 H 0.501412 0.171357 0.183860 0.029 Uiso 1 1 calc R U . . .
C83 C 0.39239(11) -0.06498(6) 0.35878(4) 0.0236(2) Uani 1 1 d . . . . .
C51 C 1.00730(11) 0.58899(6) 0.32694(4) 0.0253(2) Uani 1 1 d . . . . .
C47 C 0.57029(11) 0.32959(6) 0.18253(4) 0.0240(2) Uani 1 1 d . . . . .
H47 H 0.502964 0.343941 0.200502 0.029 Uiso 1 1 calc R U . . .
C80 C 0.51849(11) 0.07465(6) 0.33052(4) 0.0251(2) Uani 1 1 d . . . . .
C146 C 0.41401(10) 0.62732(5) -0.01698(4) 0.0226(2) Uani 1 1 d . . . . .
H146 H 0.441586 0.652700 -0.047155 0.027 Uiso 1 1 calc R U . . .
C59 C 0.90687(11) 0.44308(6) 0.35372(4) 0.0240(2) Uani 1 1 d . . . . .
C35 C 0.33519(10) 0.30435(5) 0.13647(4) 0.0217(2) Uani 1 1 d . . . . .
C170 C 0.92244(11) 0.21719(6) 0.42868(4) 0.0242(2) Uani 1 1 d . . . . .
H170 H 0.956870 0.251671 0.405378 0.029 Uiso 1 1 calc R U . . .
C156 C 0.46149(11) 0.72516(5) 0.00387(4) 0.0238(2) Uani 1 1 d . . . . .
C127 C -0.11766(11) 0.04859(6) -0.06880(4) 0.0250(2) Uani 1 1 d . . . . .
H127 H -0.086363 0.079143 -0.095867 0.030 Uiso 1 1 calc R U . . .
C131 C -0.09997(11) 0.13458(6) 0.06414(4) 0.0251(2) Uani 1 1 d . . . . .
C1 C 0.70435(11) 0.79204(6) 0.14524(4) 0.0236(2) Uani 1 1 d . . . . .
C97 C 0.63694(10) 0.33547(5) 0.57701(4) 0.0224(2) Uani 1 1 d . . . . .
C148 C 0.38937(11) 0.55137(6) -0.06520(4) 0.0245(2) Uani 1 1 d . . . . .
H148 H 0.420878 0.582934 -0.091573 0.029 Uiso 1 1 calc R U . . .
C74 C 0.29964(11) 0.04763(6) 0.32379(4) 0.0268(2) Uani 1 1 d . . . . .
H74 H 0.223748 0.068361 0.313670 0.032 Uiso 1 1 calc R U . . .
C56 C 0.88689(12) 0.60006(6) 0.31208(4) 0.0252(2) Uani 1 1 d . . . . .
C163 C 0.35754(11) 0.48949(6) 0.16974(4) 0.0267(2) Uani 1 1 d . . . . .
H163 H 0.401965 0.461183 0.153083 0.032 Uiso 1 1 calc R U . . .
C81 C 0.56882(11) 0.00979(6) 0.34878(4) 0.0247(2) Uani 1 1 d . . . . .
H81 H 0.653378 0.008309 0.354022 0.030 Uiso 1 1 calc R U . . .
C114 C 0.73661(11) 0.48229(5) 0.47531(4) 0.0232(2) Uani 1 1 d . . . . .
C90 C 0.60381(11) -0.10667(6) 0.37876(5) 0.0265(2) Uani 1 1 d . . . . .
C138 C -0.02403(12) 0.22295(6) -0.00463(4) 0.0263(2) Uani 1 1 d . . . . .
C103 C 0.62480(11) 0.29765(6) 0.42686(5) 0.0272(3) Uani 1 1 d . . . . .
H103 H 0.647061 0.326595 0.397441 0.033 Uiso 1 1 calc R U . . .
C2 C 0.65361(11) 0.73396(6) 0.15638(4) 0.0261(2) Uani 1 1 d . . . . .
H2 H 0.567170 0.736911 0.155613 0.031 Uiso 1 1 calc R U . . .
C67 C 0.69854(12) 0.40188(6) 0.30245(4) 0.0260(2) Uani 1 1 d . . . . .
H67 H 0.773495 0.389149 0.288018 0.031 Uiso 1 1 calc R U . . .
C85 C 0.07430(11) -0.02565(6) 0.36651(5) 0.0278(3) Uani 1 1 d . . . . .
H85 H 0.084705 0.004267 0.385332 0.033 Uiso 1 1 calc R U . . .
C28 C 0.12338(11) 0.11617(6) 0.17362(4) 0.0267(2) Uani 1 1 d . . . . .
H28 H 0.041434 0.126997 0.165145 0.032 Uiso 1 1 calc R U . . .
C107 C 0.70289(11) 0.39202(5) 0.54904(4) 0.0239(2) Uani 1 1 d . . . . .
C175 C 0.88258(11) 0.20061(6) 0.56272(4) 0.0258(2) Uani 1 1 d . . . . .
H175 H 0.855570 0.171217 0.591230 0.031 Uiso 1 1 calc R U . . .
C50 C 1.06681(11) 0.52681(6) 0.34669(4) 0.0250(2) Uani 1 1 d . . . . .
H50 H 1.149730 0.529557 0.352886 0.030 Uiso 1 1 calc R U . . .
C151 C 0.29579(11) 0.45918(6) 0.01084(4) 0.0256(2) Uani 1 1 d . . . . .
H151 H 0.262708 0.427362 0.036682 0.031 Uiso 1 1 calc R U . . .
C89 C 0.15703(11) -0.08980(6) 0.31277(4) 0.0260(2) Uani 1 1 d . . . . .
H89 H 0.224326 -0.104188 0.294808 0.031 Uiso 1 1 calc R U . . .
C186 C 0.77131(11) 0.02136(6) 0.50682(5) 0.0271(3) Uani 1 1 d . . . . .
C22 C 1.17445(12) 0.85498(6) 0.19246(4) 0.0281(3) Uani 1 1 d . . . . .
H22 H 1.179914 0.885923 0.210880 0.034 Uiso 1 1 calc R U . . .
C137 C -0.13506(11) -0.00425(6) 0.16673(4) 0.0261(2) Uani 1 1 d . . . . .
H137 H -0.094627 -0.034725 0.151008 0.031 Uiso 1 1 calc R U . . .
C174 C 0.92369(11) 0.25910(6) 0.56546(5) 0.0275(3) Uani 1 1 d . . . . .
H174 H 0.924786 0.269749 0.595546 0.033 Uiso 1 1 calc R U . . .
C149 C 0.35705(11) 0.49331(6) -0.07246(5) 0.0272(3) Uani 1 1 d . . . . .
H149 H 0.366747 0.485080 -0.103470 0.033 Uiso 1 1 calc R U . . .
C12 C 0.62301(11) 0.85195(6) 0.13461(5) 0.0278(3) Uani 1 1 d . . . . .
C100 C 0.55694(11) 0.21337(6) 0.51187(5) 0.0264(2) Uani 1 1 d . . . . .
H100 H 0.532281 0.184220 0.540864 0.032 Uiso 1 1 calc R U . . .
C155 C 0.38927(11) 0.63338(5) 0.07076(4) 0.0236(2) Uani 1 1 d . . . . .
C88 C 0.04265(12) -0.11350(6) 0.31226(5) 0.0291(3) Uani 1 1 d . . . . .
H88 H 0.031813 -0.143454 0.293515 0.035 Uiso 1 1 calc R U . . .
C126 C -0.15518(12) -0.00930(6) -0.07471(5) 0.0277(3) Uani 1 1 d . . . . .
H126 H -0.149077 -0.018452 -0.105442 0.033 Uiso 1 1 calc R U . . .
C20 C 1.27008(11) 0.78912(6) 0.14212(5) 0.0293(3) Uani 1 1 d . . . . .
H20 H 1.341102 0.774756 0.126099 0.035 Uiso 1 1 calc R U . . .
C30 C 0.27743(12) 0.03572(6) 0.20511(5) 0.0302(3) Uani 1 1 d . . . . .
H30 H 0.301684 -0.008004 0.218388 0.036 Uiso 1 1 calc R U . . .
C172 C 0.96142(11) 0.28677(6) 0.48018(5) 0.0260(2) Uani 1 1 d . . . . .
H172 H 0.988535 0.316767 0.452007 0.031 Uiso 1 1 calc R U . . .
C75 C 0.39615(12) 0.09199(6) 0.31921(4) 0.0263(2) Uani 1 1 d . . . . .
C177 C 0.83583(11) 0.12051(6) 0.52083(4) 0.0240(2) Uani 1 1 d . . . . .
H177 H 0.815545 0.097142 0.552515 0.029 Uiso 1 1 calc R U . . .
C36 C 0.12271(11) 0.34785(6) 0.12193(5) 0.0283(3) Uani 1 1 d . . . . .
C169 C 0.88694(11) 0.16973(6) 0.40929(4) 0.0252(2) Uani 1 1 d . . . . .
C4 C 0.61961(12) 0.61925(6) 0.17638(5) 0.0285(3) Uani 1 1 d . . . . .
H4 H 0.535869 0.631156 0.171581 0.034 Uiso 1 1 calc R U . . .
C60 C 1.11804(11) 0.41354(6) 0.38208(4) 0.0263(2) Uani 1 1 d . . . . .
C105 C 0.66407(11) 0.38286(6) 0.46504(4) 0.0245(2) Uani 1 1 d . . . . .
H105 H 0.667582 0.407704 0.432977 0.029 Uiso 1 1 calc R U . . .
C46 C 0.68440(12) 0.35363(6) 0.18286(4) 0.0279(3) Uani 1 1 d . . . . .
H46 H 0.694826 0.384264 0.201079 0.034 Uiso 1 1 calc R U . . .
C44 C 0.76774(11) 0.28886(6) 0.12965(5) 0.0299(3) Uani 1 1 d . . . . .
H44 H 0.835160 0.274927 0.111501 0.036 Uiso 1 1 calc R U . . .
C173 C 0.96363(11) 0.30250(6) 0.52376(5) 0.0271(3) Uani 1 1 d . . . . .
H173 H 0.992301 0.342826 0.525371 0.032 Uiso 1 1 calc R U . . .
C124 C -0.21128(11) -0.04037(6) 0.00930(5) 0.0260(2) Uani 1 1 d . . . . .
H124 H -0.244293 -0.071130 0.035858 0.031 Uiso 1 1 calc R U . . .
C79 C 0.60179(13) 0.12410(6) 0.32342(5) 0.0311(3) Uani 1 1 d . . . . .
H79 H 0.684168 0.113155 0.331241 0.037 Uiso 1 1 calc R U . . .
C23 C 1.06246(11) 0.83110(6) 0.18865(4) 0.0245(2) Uani 1 1 d . . . . .
H23 H 0.991525 0.846006 0.204406 0.029 Uiso 1 1 calc R U . . .
C29 C 0.15766(12) 0.05248(6) 0.19334(5) 0.0292(3) Uani 1 1 d . . . . .
H29 H 0.099291 0.020308 0.198798 0.035 Uiso 1 1 calc R U . . .
C125 C -0.20195(11) -0.05402(6) -0.03528(5) 0.0283(3) Uani 1 1 d . . . . .
H125 H -0.227511 -0.094017 -0.039009 0.034 Uiso 1 1 calc R U . . .
C180 C 0.90113(12) 0.18182(6) 0.35605(5) 0.0276(3) Uani 1 1 d . . . . .
C102 C 0.59099(12) 0.23678(6) 0.42650(5) 0.0289(3) Uani 1 1 d . . . . .
H102 H 0.591389 0.223812 0.397225 0.035 Uiso 1 1 calc R U . . .
C6 C 0.77807(13) 0.53642(6) 0.19644(5) 0.0316(3) Uani 1 1 d . . . . .
H6 H 0.803546 0.492050 0.205083 0.038 Uiso 1 1 calc R U . . .
C115 C 0.86058(11) 0.49366(6) 0.46874(4) 0.0252(2) Uani 1 1 d . . . . .
H115 H 0.918735 0.460035 0.481105 0.030 Uiso 1 1 calc R U . . .
C117 C 0.81600(12) 0.60321(6) 0.42649(4) 0.0286(3) Uani 1 1 d . . . . .
H117 H 0.843079 0.644222 0.409739 0.034 Uiso 1 1 calc R U . . .
C179 C 0.83101(12) 0.10875(6) 0.43477(5) 0.0284(3) Uani 1 1 d . . . . .
C150 C 0.31010(11) 0.44684(6) -0.03402(5) 0.0274(3) Uani 1 1 d . . . . .
H150 H 0.287986 0.406714 -0.038744 0.033 Uiso 1 1 calc R U . . .
C55 C 0.84241(13) 0.66417(6) 0.29466(5) 0.0301(3) Uani 1 1 d . . . . .
H55 H 0.761382 0.671936 0.284485 0.036 Uiso 1 1 calc R U . . .
C157 C 0.57067(12) 0.73729(6) -0.02365(5) 0.0303(3) Uani 1 1 d . . . . .
H157 H 0.622690 0.702261 -0.029244 0.036 Uiso 1 1 calc R U . . .
C21 C 1.27885(11) 0.83379(6) 0.16938(5) 0.0295(3) Uani 1 1 d . . . . .
H21 H 1.355784 0.849825 0.172274 0.035 Uiso 1 1 calc R U . . .
C101 C 0.55631(11) 0.19455(6) 0.46941(5) 0.0290(3) Uani 1 1 d . . . . .
H101 H 0.532168 0.152702 0.469447 0.035 Uiso 1 1 calc R U . . .
C45 C 0.78323(11) 0.33302(6) 0.15666(5) 0.0304(3) Uani 1 1 d . . . . .
H45 H 0.861406 0.349158 0.157233 0.036 Uiso 1 1 calc R U . . .
C7 C 0.86253(12) 0.58323(6) 0.19005(5) 0.0278(3) Uani 1 1 d . . . . .
H7 H 0.945900 0.570372 0.194904 0.033 Uiso 1 1 calc R U . . .
C31 C 0.36125(12) 0.08299(6) 0.19742(5) 0.0282(3) Uani 1 1 d . . . . .
H31 H 0.443140 0.071084 0.205568 0.034 Uiso 1 1 calc R U . . .
C52 C 1.07795(13) 0.64281(6) 0.32356(5) 0.0312(3) Uani 1 1 d . . . . .
H52 H 1.159273 0.635971 0.333478 0.037 Uiso 1 1 calc R U . . .
C71 C 0.58378(12) 0.46992(6) 0.34641(5) 0.0305(3) Uani 1 1 d . . . . .
H71 H 0.579538 0.504347 0.362132 0.037 Uiso 1 1 calc R U . . .
C87 C -0.05607(12) -0.09358(6) 0.33908(5) 0.0315(3) Uani 1 1 d . . . . .
H87 H -0.134126 -0.109998 0.338776 0.038 Uiso 1 1 calc R U . . .
C161 C 0.38853(11) 0.77738(6) 0.01302(5) 0.0283(3) Uani 1 1 d . . . . .
H161 H 0.316621 0.769904 0.033419 0.034 Uiso 1 1 calc R U . . .
C86 C -0.04010(12) -0.04980(6) 0.36616(5) 0.0323(3) Uani 1 1 d . . . . .
H86 H -0.107270 -0.036150 0.384568 0.039 Uiso 1 1 calc R U . . .
C139 C 0.09278(13) 0.23070(6) -0.02665(5) 0.0314(3) Uani 1 1 d . . . . .
H139 H 0.145794 0.193855 -0.026931 0.038 Uiso 1 1 calc R U . . .
C119 C 0.65262(12) 0.53248(6) 0.45746(5) 0.0302(3) Uani 1 1 d . . . . .
H119 H 0.567697 0.525554 0.461873 0.036 Uiso 1 1 calc R U . . .
C113 C 0.64809(12) 0.26785(6) 0.66087(5) 0.0304(3) Uani 1 1 d . . . . .
H113 H 0.673869 0.231830 0.648078 0.037 Uiso 1 1 calc R U . . .
C187 C 0.65574(13) 0.01295(6) 0.52920(5) 0.0323(3) Uani 1 1 d . . . . .
H187 H 0.601833 0.049515 0.529308 0.039 Uiso 1 1 calc R U . . .
C109 C 0.58785(12) 0.38008(6) 0.64998(5) 0.0312(3) Uani 1 1 d . . . . .
H109 H 0.572777 0.421497 0.629631 0.037 Uiso 1 1 calc R U . . .
C5 C 0.65542(12) 0.55471(6) 0.19015(5) 0.0310(3) Uani 1 1 d . . . . .
H5 H 0.596470 0.522863 0.195307 0.037 Uiso 1 1 calc R U . . .
C133 C -0.23220(13) 0.09995(7) 0.16415(5) 0.0343(3) Uani 1 1 d . . . . .
H133 H -0.258491 0.141572 0.146655 0.041 Uiso 1 1 calc R U . . .
C167 C 0.25445(13) 0.59144(7) 0.17039(5) 0.0335(3) Uani 1 1 d . . . . .
H167 H 0.228002 0.633709 0.154206 0.040 Uiso 1 1 calc R U . . .
C91 C 0.67142(11) -0.11005(7) 0.41824(5) 0.0321(3) Uani 1 1 d . . . . .
H91 H 0.667644 -0.074703 0.433015 0.039 Uiso 1 1 calc R U . . .
C65 C 1.14308(12) 0.35708(6) 0.36576(5) 0.0329(3) Uani 1 1 d . . . . .
H65 H 1.105076 0.351731 0.338519 0.039 Uiso 1 1 calc R U . . .
C185 C 0.87099(13) 0.24277(6) 0.32761(5) 0.0319(3) Uani 1 1 d . . . . .
H185 H 0.839069 0.276128 0.342302 0.038 Uiso 1 1 calc R U . . .
C136 C -0.15547(13) -0.02053(7) 0.21613(5) 0.0327(3) Uani 1 1 d . . . . .
H136 H -0.128912 -0.061953 0.233874 0.039 Uiso 1 1 calc R U . . .
C68 C 0.59353(13) 0.37053(6) 0.29996(5) 0.0325(3) Uani 1 1 d . . . . .
H68 H 0.596938 0.336665 0.283703 0.039 Uiso 1 1 calc R U . . .
C95 C 0.61273(12) -0.15928(6) 0.35734(5) 0.0328(3) Uani 1 1 d . . . . .
H95 H 0.568105 -0.157615 0.330038 0.039 Uiso 1 1 calc R U . . .
C17 C 0.55111(11) 0.86670(7) 0.09550(5) 0.0331(3) Uani 1 1 d . . . . .
H17 H 0.551449 0.837924 0.075005 0.040 Uiso 1 1 calc R U . . .
C181 C 0.94780(14) 0.13419(7) 0.33285(5) 0.0362(3) Uani 1 1 d . . . . .
H181 H 0.968721 0.092282 0.351348 0.043 Uiso 1 1 calc R U . . .
C54 C 0.91329(14) 0.71594(6) 0.29198(5) 0.0345(3) Uani 1 1 d . . . . .
H54 H 0.880921 0.758719 0.280442 0.041 Uiso 1 1 calc R U . . .
C61 C 1.17617(12) 0.42027(7) 0.42192(5) 0.0324(3) Uani 1 1 d . . . . .
H61 H 1.161187 0.458553 0.433097 0.039 Uiso 1 1 calc R U . . .
C118 C 0.69246(13) 0.59283(6) 0.43315(5) 0.0333(3) Uani 1 1 d . . . . .
H118 H 0.634672 0.626838 0.421156 0.040 Uiso 1 1 calc R U . . .
C78 C 0.56636(14) 0.18780(7) 0.30541(5) 0.0371(3) Uani 1 1 d . . . . .
H78 H 0.624326 0.220109 0.300502 0.044 Uiso 1 1 calc R U . . .
C164 C 0.33297(13) 0.46935(7) 0.21874(5) 0.0338(3) Uani 1 1 d . . . . .
H164 H 0.360447 0.427430 0.235261 0.041 Uiso 1 1 calc R U . . .
C76 C 0.36226(14) 0.15766(6) 0.30128(5) 0.0342(3) Uani 1 1 d . . . . .
H76 H 0.280000 0.169714 0.293749 0.041 Uiso 1 1 calc R U . . .
C160 C 0.42044(13) 0.84002(6) -0.00749(6) 0.0362(3) Uani 1 1 d . . . . .
H160 H 0.368178 0.875227 -0.002388 0.043 Uiso 1 1 calc R U . . .
C53 C 1.03234(14) 0.70503(6) 0.30627(5) 0.0358(3) Uani 1 1 d . . . . .
H53 H 1.082199 0.740342 0.304143 0.043 Uiso 1 1 calc R U . . .
C13 C 0.62111(12) 0.89502(7) 0.16413(6) 0.0364(3) Uani 1 1 d . . . . .
H13 H 0.670176 0.885455 0.190970 0.044 Uiso 1 1 calc R U . . .
C70 C 0.47897(12) 0.43829(7) 0.34414(5) 0.0379(3) Uani 1 1 d . . . . .
H70 H 0.403733 0.450890 0.358449 0.045 Uiso 1 1 calc R U . . .
C41 C 0.05608(12) 0.35763(7) 0.08137(5) 0.0358(3) Uani 1 1 d . . . . .
H41 H 0.060904 0.326152 0.062920 0.043 Uiso 1 1 calc R U . . .
C69 C 0.48409(13) 0.38833(7) 0.32101(5) 0.0380(3) Uani 1 1 d . . . . .
H69 H 0.412575 0.366397 0.319622 0.046 Uiso 1 1 calc R U . . .
C158 C 0.60403(14) 0.80027(7) -0.04298(5) 0.0378(3) Uani 1 1 d . . . . .
H158 H 0.678976 0.808038 -0.061402 0.045 Uiso 1 1 calc R U . . .
C135 C -0.21434(14) 0.02330(8) 0.23969(5) 0.0385(3) Uani 1 1 d . . . . .
H135 H -0.227990 0.012188 0.273477 0.046 Uiso 1 1 calc R U . . .
C188 C 0.61748(15) -0.04836(7) 0.55155(5) 0.0392(3) Uani 1 1 d . . . . .
H188 H 0.537197 -0.053467 0.565949 0.047 Uiso 1 1 calc R U . . .
C77 C 0.44598(15) 0.20477(6) 0.29445(5) 0.0389(3) Uani 1 1 d . . . . .
H77 H 0.421289 0.248718 0.282265 0.047 Uiso 1 1 calc R U . . .
C143 C -0.09892(13) 0.27772(6) -0.00312(6) 0.0380(3) Uani 1 1 d . . . . .
H143 H -0.176349 0.273440 0.013859 0.046 Uiso 1 1 calc R U . . .
C165 C 0.26879(13) 0.50987(8) 0.24366(5) 0.0387(3) Uani 1 1 d . . . . .
H165 H 0.251773 0.495926 0.277164 0.046 Uiso 1 1 calc R U . . .
C134 C -0.25302(14) 0.08344(8) 0.21344(5) 0.0414(3) Uani 1 1 d . . . . .
H134 H -0.294107 0.113598 0.229293 0.050 Uiso 1 1 calc R U . . .
C159 C 0.52827(14) 0.85157(6) -0.03543(6) 0.0402(3) Uani 1 1 d . . . . .
H159 H 0.550021 0.894565 -0.049328 0.048 Uiso 1 1 calc R U . . .
C140 C 0.13262(15) 0.29186(7) -0.04824(5) 0.0401(3) Uani 1 1 d . . . . .
H140 H 0.213055 0.296707 -0.062519 0.048 Uiso 1 1 calc R U . . .
C16 C 0.47813(13) 0.92385(7) 0.08620(6) 0.0416(4) Uani 1 1 d . . . . .
H16 H 0.429074 0.933841 0.059350 0.050 Uiso 1 1 calc R U . . .
C184 C 0.88706(15) 0.25520(7) 0.27820(5) 0.0410(3) Uani 1 1 d . . . . .
H184 H 0.866024 0.296942 0.259459 0.049 Uiso 1 1 calc R U . . .
C37 C 0.11380(12) 0.39471(7) 0.14858(6) 0.0408(4) Uani 1 1 d . . . . .
H37 H 0.158422 0.388453 0.176460 0.049 Uiso 1 1 calc R U . . .
C112 C 0.63332(14) 0.26017(7) 0.70997(5) 0.0393(3) Uani 1 1 d . . . . .
H112 H 0.649359 0.219022 0.730542 0.047 Uiso 1 1 calc R U . . .
C64 C 1.22320(14) 0.30896(7) 0.38927(6) 0.0422(4) Uani 1 1 d . . . . .
H64 H 1.240156 0.270947 0.377887 0.051 Uiso 1 1 calc R U . . .
C166 C 0.22953(14) 0.57099(8) 0.21930(5) 0.0395(3) Uani 1 1 d . . . . .
H166 H 0.185283 0.599072 0.236188 0.047 Uiso 1 1 calc R U . . .
C94 C 0.68609(13) -0.21381(7) 0.37558(6) 0.0419(4) Uani 1 1 d . . . . .
H94 H 0.691629 -0.249104 0.360727 0.050 Uiso 1 1 calc R U . . .
C14 C 0.54857(13) 0.95159(7) 0.15480(7) 0.0441(4) Uani 1 1 d . . . . .
H14 H 0.548024 0.980538 0.175181 0.053 Uiso 1 1 calc R U . . .
C62 C 1.25549(13) 0.37181(8) 0.44542(5) 0.0421(3) Uani 1 1 d . . . . .
H62 H 1.293924 0.376953 0.472630 0.051 Uiso 1 1 calc R U . . .
C111 C 0.59540(15) 0.31197(8) 0.72919(5) 0.0432(3) Uani 1 1 d . . . . .
H111 H 0.585225 0.306438 0.762871 0.052 Uiso 1 1 calc R U . . .
C15 C 0.47712(13) 0.96581(7) 0.11587(6) 0.0447(4) Uani 1 1 d . . . . .
H15 H 0.427179 1.004527 0.109483 0.054 Uiso 1 1 calc R U . . .
C110 C 0.57226(14) 0.37207(7) 0.69916(5) 0.0400(3) Uani 1 1 d . . . . .
H110 H 0.545740 0.407747 0.712252 0.048 Uiso 1 1 calc R U . . .
C92 C 0.74469(13) -0.16492(8) 0.43630(6) 0.0434(4) Uani 1 1 d . . . . .
H92 H 0.790664 -0.166675 0.463266 0.052 Uiso 1 1 calc R U . . .
C182 C 0.96411(15) 0.14672(8) 0.28368(5) 0.0435(4) Uani 1 1 d . . . . .
H182 H 0.996501 0.113612 0.268809 0.052 Uiso 1 1 calc R U . . .
C189 C 0.69595(16) -0.10153(7) 0.55276(6) 0.0459(4) Uani 1 1 d . . . . .
H189 H 0.671683 -0.143116 0.569483 0.055 Uiso 1 1 calc R U . . .
C191 C 0.84741(13) -0.03306(7) 0.50535(7) 0.0428(4) Uani 1 1 d . . . . .
H191 H 0.924195 -0.028413 0.487912 0.051 Uiso 1 1 calc R U . . .
C93 C 0.75101(13) -0.21665(7) 0.41537(7) 0.0468(4) Uani 1 1 d . . . . .
H93 H 0.799932 -0.254239 0.428264 0.056 Uiso 1 1 calc R U . . .
C183 C 0.93346(16) 0.20738(8) 0.25589(5) 0.0448(4) Uani 1 1 d . . . . .
H183 H 0.944132 0.216024 0.222035 0.054 Uiso 1 1 calc R U . . .
C63 C 1.27875(13) 0.31604(8) 0.42932(6) 0.0467(4) Uani 1 1 d . . . . .
H63 H 1.332512 0.282692 0.445587 0.056 Uiso 1 1 calc R U . . .
C141 C 0.05493(16) 0.34549(7) -0.04885(6) 0.0480(4) Uani 1 1 d . . . . .
H141 H 0.080712 0.387133 -0.064690 0.058 Uiso 1 1 calc R U . . .
C142 C -0.06086(15) 0.33845(7) -0.02630(7) 0.0504(4) Uani 1 1 d . . . . .
H142 H -0.114242 0.375348 -0.026736 0.060 Uiso 1 1 calc R U . . .
C40 C -0.01783(14) 0.41378(8) 0.06787(7) 0.0537(5) Uani 1 1 d . . . . .
H40 H -0.063354 0.420368 0.040202 0.064 Uiso 1 1 calc R U . . .
C38 C 0.04020(14) 0.45030(7) 0.13458(9) 0.0586(5) Uani 1 1 d . . . . .
H38 H 0.034929 0.482037 0.152814 0.070 Uiso 1 1 calc R U . . .
C190 C 0.81151(15) -0.09399(7) 0.52925(7) 0.0521(5) Uani 1 1 d . . . . .
H190 H 0.865606 -0.130610 0.529622 0.062 Uiso 1 1 calc R U . . .
C39 C -0.02528(14) 0.45971(7) 0.09436(9) 0.0650(6) Uani 1 1 d . . . . .
H39 H -0.075597 0.497885 0.084888 0.078 Uiso 1 1 calc R U . . .


_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
O24 C11 1.2338(14) . ?
O48 C35 1.2357(14) . ?
O72 C59 1.2316(15) . ?
O96 C83 1.2324(14) . ?
O120 C107 1.2324(15) . ?
O144 C131 1.2357(15) . ?
O168 C155 1.2345(15) . ?
O192 C179 1.2371(16) . ?
C128 C123 1.4133(16) . ?
C128 C129 1.4438(16) . ?
C128 C127 1.4067(17) . ?
C147 C152 1.4135(16) . ?
C147 C146 1.4415(16) . ?
C147 C148 1.4092(17) . ?
C152 C153 1.4410(17) . ?
C152 C151 1.4108(16) . ?
C123 C122 1.4437(16) . ?
C123 C124 1.4111(16) . ?
C42 C34 1.4946(15) . ?
C42 C43 1.3934(17) . ?
C42 C47 1.3963(16) . ?
C34 C33 1.3520(16) . ?
C34 C35 1.4752(16) . ?
C18 C10 1.4902(15) . ?
C18 C19 1.3944(17) . ?
C18 C23 1.3986(17) . ?
C176 C171 1.4125(16) . ?
C176 C175 1.4082(17) . ?
C176 C177 1.4449(16) . ?
C99 C104 1.4115(16) . ?
C99 C98 1.4426(17) . ?
C99 C100 1.4101(16) . ?
C66 C58 1.4945(16) . ?
C66 C67 1.3938(17) . ?
C66 C71 1.3919(17) . ?
C8 C3 1.4140(17) . ?
C8 C9 1.4488(16) . ?
C8 C7 1.4109(16) . ?
C82 C83 1.4842(16) . ?
C82 C81 1.3567(16) . ?
C82 C90 1.4917(17) . ?
C104 C103 1.4070(17) . ?
C104 C105 1.4456(16) . ?
C27 C32 1.4126(17) . ?
C27 C26 1.4500(16) . ?
C27 C28 1.4120(16) . ?
C32 C33 1.4478(16) . ?
C32 C31 1.4083(16) . ?
C25 C26 1.3558(16) . ?
C25 C35 1.4812(16) . ?
C25 C36 1.4934(16) . ?
C171 C170 1.4423(17) . ?
C171 C172 1.4102(16) . ?
C145 C146 1.3574(17) . ?
C145 C156 1.4978(15) . ?
C145 C155 1.4803(16) . ?
C122 H122 0.9500 . ?
C122 C121 1.3616(17) . ?
C57 H57 0.9500 . ?
C57 C58 1.3532(16) . ?
C57 C56 1.4475(17) . ?
C154 C153 1.3638(17) . ?
C154 C162 1.4958(16) . ?
C154 C155 1.4823(16) . ?
C84 C73 1.4936(16) . ?
C84 C85 1.3928(18) . ?
C84 C89 1.3964(17) . ?
C106 C114 1.5010(15) . ?
C106 C107 1.4772(16) . ?
C106 C105 1.3528(17) . ?
C10 C11 1.4766(16) . ?
C10 C9 1.3540(16) . ?
C3 C2 1.4521(17) . ?
C3 C4 1.4130(16) . ?
C49 C59 1.4851(17) . ?
C49 C50 1.3592(17) . ?
C49 C60 1.4954(16) . ?
C73 C83 1.4761(16) . ?
C73 C74 1.3538(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.3915(17) . ?
C98 H98 0.9500 . ?
C98 C97 1.3585(17) . ?
C153 H153 0.9500 . ?
C162 C163 1.3975(17) . ?
C162 C167 1.3963(17) . ?
C11 C1 1.4825(16) . ?
C132 C121 1.4968(16) . ?
C132 C137 1.3981(17) . ?
C132 C133 1.3938(18) . ?
C121 C131 1.4856(16) . ?
C58 C59 1.4802(16) . ?
C130 C129 1.3521(17) . ?
C130 C131 1.4779(17) . ?
C130 C138 1.4999(16) . ?
C129 H129 0.9500 . ?
C9 H9 0.9500 . ?
C108 C97 1.4953(16) . ?
C108 C113 1.3979(17) . ?
C108 C109 1.3988(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3911(17) . ?
C116 H116 0.9500 . ?
C116 C115 1.3907(16) . ?
C116 C117 1.3851(18) . ?
C178 C186 1.5005(16) . ?
C178 C177 1.3560(17) . ?
C178 C179 1.4773(17) . ?
C26 H26 0.9500 . ?
C33 H33 0.9500 . ?
C51 C56 1.4088(18) . ?
C51 C50 1.4480(17) . ?
C51 C52 1.4114(17) . ?
C47 H47 0.9500 . ?
C47 C46 1.3888(17) . ?
C80 C81 1.4486(17) . ?
C80 C75 1.4117(18) . ?
C80 C79 1.4131(16) . ?
C146 H146 0.9500 . ?
C170 H170 0.9500 . ?
C170 C169 1.3606(17) . ?
C156 C157 1.3948(18) . ?
C156 C161 1.3974(17) . ?
C127 H127 0.9500 . ?
C127 C126 1.3823(17) . ?
C1 C2 1.3537(17) . ?
C1 C12 1.4952(16) . ?
C97 C107 1.4851(16) . ?
C148 H148 0.9500 . ?
C148 C149 1.3805(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.4481(17) . ?
C56 C55 1.4101(17) . ?
C163 H163 0.9500 . ?
C163 C164 1.3885(18) . ?
C81 H81 0.9500 . ?
C114 C115 1.3922(17) . ?
C114 C119 1.3939(17) . ?
C90 C91 1.3898(19) . ?
C90 C95 1.4029(18) . ?
C138 C139 1.3936(19) . ?
C138 C143 1.3942(18) . ?
C103 H103 0.9500 . ?
C103 C102 1.3798(17) . ?
C2 H2 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.3879(18) . ?
C85 H85 0.9500 . ?
C85 C86 1.3928(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3831(18) . ?
C175 H175 0.9500 . ?
C175 C174 1.3794(17) . ?
C50 H50 0.9500 . ?
C151 H151 0.9500 . ?
C151 C150 1.3783(18) . ?
C89 H89 0.9500 . ?
C89 C88 1.3893(17) . ?
C186 C187 1.3863(19) . ?
C186 C191 1.3951(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3853(17) . ?
C22 C21 1.3902(19) . ?
C137 H137 0.9500 . ?
C137 C136 1.3898(18) . ?
C174 H174 0.9500 . ?
C174 C173 1.3951(18) . ?
C149 H149 0.9500 . ?
C149 C150 1.3939(18) . ?
C12 C17 1.3870(19) . ?
C12 C13 1.3947(19) . ?
C100 H100 0.9500 . ?
C100 C101 1.3789(19) . ?
C88 H88 0.9500 . ?
C88 C87 1.3911(19) . ?
C126 H126 0.9500 . ?
C126 C125 1.3909(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3872(19) . ?
C30 H30 0.9500 . ?
C30 C29 1.3864(19) . ?
C30 C31 1.3811(17) . ?
C172 H172 0.9500 . ?
C172 C173 1.3799(18) . ?
C75 C76 1.4107(17) . ?
C177 H177 0.9500 . ?
C36 C41 1.392(2) . ?
C36 C37 1.397(2) . ?
C169 C180 1.4943(17) . ?
C169 C179 1.4840(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3807(18) . ?
C60 C65 1.4019(18) . ?
C60 C61 1.3959(19) . ?
C105 H105 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.3875(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.3863(19) . ?
C173 H173 0.9500 . ?
C124 H124 0.9500 . ?
C124 C125 1.3813(18) . ?
C79 H79 0.9500 . ?
C79 C78 1.378(2) . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C125 H125 0.9500 . ?
C180 C185 1.3972(17) . ?
C180 C181 1.3991(18) . ?
C102 H102 0.9500 . ?
C102 C101 1.3919(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3817(17) . ?
C6 C5 1.392(2) . ?
C115 H115 0.9500 . ?
C117 H117 0.9500 . ?
C117 C118 1.3835(19) . ?
C150 H150 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.3799(18) . ?
C157 H157 0.9500 . ?
C157 C158 1.3915(18) . ?
C21 H21 0.9500 . ?
C101 H101 0.9500 . ?
C45 H45 0.9500 . ?
C7 H7 0.9500 . ?
C31 H31 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.3787(19) . ?
C71 H71 0.9500 . ?
C71 C70 1.388(2) . ?
C87 H87 0.9500 . ?
C87 C86 1.382(2) . ?
C161 H161 0.9500 . ?
C161 C160 1.3860(18) . ?
C86 H86 0.9500 . ?
C139 H139 0.9500 . ?
C139 C140 1.3918(18) . ?
C119 H119 0.9500 . ?
C119 C118 1.3956(17) . ?
C113 H113 0.9500 . ?
C113 C112 1.3858(19) . ?
C187 H187 0.9500 . ?
C187 C188 1.3934(18) . ?
C109 H109 0.9500 . ?
C109 C110 1.3877(19) . ?
C5 H5 0.9500 . ?
C133 H133 0.9500 . ?
C133 C134 1.387(2) . ?
C167 H167 0.9500 . ?
C167 C166 1.3869(19) . ?
C91 H91 0.9500 . ?
C91 C92 1.393(2) . ?
C65 H65 0.9500 . ?
C65 C64 1.388(2) . ?
C185 H185 0.9500 . ?
C185 C184 1.3869(19) . ?
C136 H136 0.9500 . ?
C136 C135 1.386(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(2) . ?
C95 H95 0.9500 . ?
C95 C94 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.3978(19) . ?
C181 H181 0.9500 . ?
C181 C182 1.380(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.3869(19) . ?
C118 H118 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.388(2) . ?
C164 H164 0.9500 . ?
C164 C165 1.382(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.3795(19) . ?
C160 H160 0.9500 . ?
C160 C159 1.387(2) . ?
C53 H53 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.3854(19) . ?
C70 H70 0.9500 . ?
C70 C69 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.395(2) . ?
C69 H69 0.9500 . ?
C158 H158 0.9500 . ?
C158 C159 1.383(2) . ?
C135 H135 0.9500 . ?
C135 C134 1.384(2) . ?
C188 H188 0.9500 . ?
C188 C189 1.376(2) . ?
C77 H77 0.9500 . ?
C143 H143 0.9500 . ?
C143 C142 1.388(2) . ?
C165 H165 0.9500 . ?
C165 C166 1.385(2) . ?
C134 H134 0.9500 . ?
C159 H159 0.9500 . ?
C140 H140 0.9500 . ?
C140 C141 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(2) . ?
C184 H184 0.9500 . ?
C184 C183 1.386(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(2) . ?
C112 H112 0.9500 . ?
C112 C111 1.382(2) . ?
C64 H64 0.9500 . ?
C64 C63 1.389(2) . ?
C166 H166 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.382(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(2) . ?
C111 H111 0.9500 . ?
C111 C110 1.387(2) . ?
C15 H15 0.9500 . ?
C110 H110 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.378(2) . ?
C182 H182 0.9500 . ?
C182 C183 1.387(2) . ?
C189 H189 0.9500 . ?
C189 C190 1.397(3) . ?
C191 H191 0.9500 . ?
C191 C190 1.389(2) . ?
C93 H93 0.9500 . ?
C183 H183 0.9500 . ?
C63 H63 0.9500 . ?
C141 H141 0.9500 . ?
C141 C142 1.388(3) . ?
C142 H142 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.377(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(3) . ?
C190 H190 0.9500 . ?
C39 H39 0.9500 . ?

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
C123 C128 C129 125.37(11) . . ?
C127 C128 C123 118.96(11) . . ?
C127 C128 C129 115.67(10) . . ?
C152 C147 C146 125.24(11) . . ?
C148 C147 C152 118.79(11) . . ?
C148 C147 C146 115.97(10) . . ?
C147 C152 C153 125.55(11) . . ?
C151 C152 C147 118.40(11) . . ?
C151 C152 C153 116.02(10) . . ?
C128 C123 C122 125.78(11) . . ?
C124 C123 C128 118.27(11) . . ?
C124 C123 C122 115.92(10) . . ?
C43 C42 C34 120.14(11) . . ?
C43 C42 C47 118.84(11) . . ?
C47 C42 C34 121.01(10) . . ?
C33 C34 C42 117.17(10) . . ?
C33 C34 C35 128.50(11) . . ?
C35 C34 C42 114.28(9) . . ?
C19 C18 C10 120.85(11) . . ?
C19 C18 C23 118.54(11) . . ?
C23 C18 C10 120.60(10) . . ?
C171 C176 C177 124.98(11) . . ?
C175 C176 C171 118.96(11) . . ?
C175 C176 C177 116.05(11) . . ?
C104 C99 C98 125.65(11) . . ?
C100 C99 C104 118.29(11) . . ?
C100 C99 C98 116.06(11) . . ?
C67 C66 C58 121.61(11) . . ?
C71 C66 C58 119.92(11) . . ?
C71 C66 C67 118.48(11) . . ?
C3 C8 C9 126.02(11) . . ?
C7 C8 C3 118.50(11) . . ?
C7 C8 C9 115.42(11) . . ?
C83 C82 C90 113.66(10) . . ?
C81 C82 C83 127.86(11) . . ?
C81 C82 C90 118.38(11) . . ?
C99 C104 C105 124.98(11) . . ?
C103 C104 C99 118.96(11) . . ?
C103 C104 C105 116.06(11) . . ?
C32 C27 C26 125.76(10) . . ?
C28 C27 C32 118.27(11) . . ?
C28 C27 C26 115.92(11) . . ?
C27 C32 C33 126.02(11) . . ?
C31 C32 C27 118.63(11) . . ?
C31 C32 C33 115.34(11) . . ?
C26 C25 C35 128.11(11) . . ?
C26 C25 C36 118.63(10) . . ?
C35 C25 C36 113.20(10) . . ?
C176 C171 C170 125.84(11) . . ?
C172 C171 C176 118.31(11) . . ?
C172 C171 C170 115.84(11) . . ?
C146 C145 C156 115.03(10) . . ?
C146 C145 C155 128.90(10) . . ?
C155 C145 C156 116.06(10) . . ?
C123 C122 H122 112.9 . . ?
C121 C122 C123 134.18(11) . . ?
C121 C122 H122 112.9 . . ?
C58 C57 H57 113.2 . . ?
C58 C57 C56 133.51(12) . . ?
C56 C57 H57 113.2 . . ?
C153 C154 C162 115.16(10) . . ?
C153 C154 C155 128.26(11) . . ?
C155 C154 C162 116.55(10) . . ?
C85 C84 C73 119.80(11) . . ?
C85 C84 C89 118.84(11) . . ?
C89 C84 C73 121.36(11) . . ?
C107 C106 C114 116.40(10) . . ?
C105 C106 C114 115.11(10) . . ?
C105 C106 C107 128.22(11) . . ?
C11 C10 C18 114.44(9) . . ?
C9 C10 C18 117.77(10) . . ?
C9 C10 C11 127.74(11) . . ?
C8 C3 C2 125.54(11) . . ?
C4 C3 C8 118.44(11) . . ?
C4 C3 C2 115.99(11) . . ?
C59 C49 C60 114.63(10) . . ?
C50 C49 C59 127.91(11) . . ?
C50 C49 C60 117.27(11) . . ?
C83 C73 C84 114.27(10) . . ?
C74 C73 C84 116.82(11) . . ?
C74 C73 C83 128.85(11) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.68(12) . . ?
C44 C43 H43 119.7 . . ?
C99 C98 H98 113.1 . . ?
C97 C98 C99 133.88(11) . . ?
C97 C98 H98 113.1 . . ?
C152 C153 H153 112.8 . . ?
C154 C153 C152 134.49(11) . . ?
C154 C153 H153 112.8 . . ?
C163 C162 C154 119.26(10) . . ?
C167 C162 C154 122.78(11) . . ?
C167 C162 C163 117.91(11) . . ?
O24 C11 C10 118.26(10) . . ?
O24 C11 C1 118.28(10) . . ?
C10 C11 C1 123.44(10) . . ?
C137 C132 C121 119.61(10) . . ?
C133 C132 C121 122.31(11) . . ?
C133 C132 C137 118.05(12) . . ?
C122 C121 C132 115.77(10) . . ?
C122 C121 C131 128.14(11) . . ?
C131 C121 C132 116.04(10) . . ?
C57 C58 C66 116.67(11) . . ?
C57 C58 C59 128.96(11) . . ?
C59 C58 C66 114.27(10) . . ?
C129 C130 C131 129.15(11) . . ?
C129 C130 C138 114.74(11) . . ?
C131 C130 C138 116.09(10) . . ?
C128 C129 H129 113.0 . . ?
C130 C129 C128 133.96(11) . . ?
C130 C129 H129 113.0 . . ?
C8 C9 H9 113.3 . . ?
C10 C9 C8 133.43(11) . . ?
C10 C9 H9 113.3 . . ?
C113 C108 C97 120.44(11) . . ?
C113 C108 C109 118.17(12) . . ?
C109 C108 C97 121.35(11) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.68(12) . . ?
C20 C19 H19 119.7 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C117 C116 C115 120.08(11) . . ?
C177 C178 C186 115.05(11) . . ?
C177 C178 C179 129.23(11) . . ?
C179 C178 C186 115.67(10) . . ?
C27 C26 H26 113.3 . . ?
C25 C26 C27 133.38(11) . . ?
C25 C26 H26 113.3 . . ?
C34 C33 C32 133.44(11) . . ?
C34 C33 H33 113.3 . . ?
C32 C33 H33 113.3 . . ?
O96 C83 C82 118.34(11) . . ?
O96 C83 C73 117.68(11) . . ?
C73 C83 C82 123.95(10) . . ?
C56 C51 C50 126.20(11) . . ?
C56 C51 C52 118.25(11) . . ?
C52 C51 C50 115.54(11) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.44(11) . . ?
C46 C47 H47 119.8 . . ?
C75 C80 C81 126.02(11) . . ?
C75 C80 C79 118.36(11) . . ?
C79 C80 C81 115.63(11) . . ?
C147 C146 H146 112.8 . . ?
C145 C146 C147 134.32(11) . . ?
C145 C146 H146 112.8 . . ?
O72 C59 C49 118.59(11) . . ?
O72 C59 C58 117.83(11) . . ?
C58 C59 C49 123.58(10) . . ?
O48 C35 C34 118.00(10) . . ?
O48 C35 C25 118.02(10) . . ?
C34 C35 C25 123.98(10) . . ?
C171 C170 H170 112.6 . . ?
C169 C170 C171 134.84(11) . . ?
C169 C170 H170 112.6 . . ?
C157 C156 C145 119.99(11) . . ?
C157 C156 C161 118.69(11) . . ?
C161 C156 C145 121.04(11) . . ?
C128 C127 H127 119.2 . . ?
C126 C127 C128 121.66(11) . . ?
C126 C127 H127 119.2 . . ?
O144 C131 C121 119.11(11) . . ?
O144 C131 C130 117.64(11) . . ?
C130 C131 C121 123.24(10) . . ?
C11 C1 C12 112.71(10) . . ?
C2 C1 C11 128.18(11) . . ?
C2 C1 C12 119.07(11) . . ?
C98 C97 C108 116.71(10) . . ?
C98 C97 C107 127.12(11) . . ?
C107 C97 C108 116.04(10) . . ?
C147 C148 H148 119.2 . . ?
C149 C148 C147 121.62(11) . . ?
C149 C148 H148 119.2 . . ?
C73 C74 H74 113.2 . . ?
C73 C74 C75 133.54(12) . . ?
C75 C74 H74 113.2 . . ?
C51 C56 C57 125.48(11) . . ?
C51 C56 C55 118.70(11) . . ?
C55 C56 C57 115.82(11) . . ?
C162 C163 H163 119.6 . . ?
C164 C163 C162 120.89(12) . . ?
C164 C163 H163 119.6 . . ?
C82 C81 C80 133.90(11) . . ?
C82 C81 H81 113.1 . . ?
C80 C81 H81 113.1 . . ?
C115 C114 C106 120.52(10) . . ?
C115 C114 C119 118.80(11) . . ?
C119 C114 C106 120.40(11) . . ?
C91 C90 C82 121.17(11) . . ?
C91 C90 C95 118.40(12) . . ?
C95 C90 C82 120.42(12) . . ?
C139 C138 C130 120.11(11) . . ?
C139 C138 C143 118.79(12) . . ?
C143 C138 C130 120.75(11) . . ?
C104 C103 H103 119.2 . . ?
C102 C103 C104 121.64(12) . . ?
C102 C103 H103 119.2 . . ?
C3 C2 H2 113.4 . . ?
C1 C2 C3 133.15(11) . . ?
C1 C2 H2 113.4 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.60(12) . . ?
C68 C67 H67 119.7 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.67(12) . . ?
C86 C85 H85 119.7 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.76(12) . . ?
C29 C28 H28 119.1 . . ?
O120 C107 C106 118.47(10) . . ?
O120 C107 C97 119.25(11) . . ?
C106 C107 C97 122.27(10) . . ?
C176 C175 H175 119.2 . . ?
C174 C175 C176 121.60(11) . . ?
C174 C175 H175 119.2 . . ?
C49 C50 C51 133.79(12) . . ?
C49 C50 H50 113.1 . . ?
C51 C50 H50 113.1 . . ?
C152 C151 H151 119.2 . . ?
C150 C151 C152 121.67(11) . . ?
C150 C151 H151 119.2 . . ?
C84 C89 H89 119.8 . . ?
C88 C89 C84 120.36(12) . . ?
C88 C89 H89 119.8 . . ?
C187 C186 C178 120.88(11) . . ?
C187 C186 C191 118.71(12) . . ?
C191 C186 C178 120.28(12) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.18(12) . . ?
C21 C22 H22 119.9 . . ?
C132 C137 H137 119.6 . . ?
C136 C137 C132 120.78(12) . . ?
C136 C137 H137 119.6 . . ?
C175 C174 H174 120.2 . . ?
C175 C174 C173 119.56(12) . . ?
C173 C174 H174 120.2 . . ?
C148 C149 H149 120.2 . . ?
C148 C149 C150 119.60(12) . . ?
C150 C149 H149 120.2 . . ?
C17 C12 C1 121.79(12) . . ?
C17 C12 C13 118.88(12) . . ?
C13 C12 C1 119.31(12) . . ?
C99 C100 H100 119.2 . . ?
C101 C100 C99 121.57(12) . . ?
C101 C100 H100 119.2 . . ?
O168 C155 C145 118.07(11) . . ?
O168 C155 C154 118.89(11) . . ?
C145 C155 C154 123.03(10) . . ?
C89 C88 H88 119.9 . . ?
C89 C88 C87 120.30(12) . . ?
C87 C88 H88 119.9 . . ?
C127 C126 H126 120.3 . . ?
C127 C126 C125 119.44(12) . . ?
C125 C126 H126 120.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.16(12) . . ?
C21 C20 H20 119.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.58(12) . . ?
C171 C172 H172 119.2 . . ?
C173 C172 C171 121.68(11) . . ?
C173 C172 H172 119.2 . . ?
C80 C75 C74 125.58(11) . . ?
C76 C75 C80 118.82(11) . . ?
C76 C75 C74 115.60(12) . . ?
C176 C177 H177 113.1 . . ?
C178 C177 C176 133.87(12) . . ?
C178 C177 H177 113.1 . . ?
C41 C36 C25 121.71(12) . . ?
C41 C36 C37 119.04(13) . . ?
C37 C36 C25 119.24(12) . . ?
C170 C169 C180 116.11(11) . . ?
C170 C169 C179 127.44(11) . . ?
C179 C169 C180 116.39(11) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.74(12) . . ?
C5 C4 H4 119.1 . . ?
C65 C60 C49 121.38(12) . . ?
C61 C60 C49 120.06(11) . . ?
C61 C60 C65 118.55(12) . . ?
C104 C105 H105 113.3 . . ?
C106 C105 C104 133.37(11) . . ?
C106 C105 H105 113.3 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.19(12) . . ?
C45 C46 H46 119.9 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.92(12) . . ?
C45 C44 H44 120.0 . . ?
C174 C173 H173 120.1 . . ?
C172 C173 C174 119.89(11) . . ?
C172 C173 H173 120.1 . . ?
C123 C124 H124 119.2 . . ?
C125 C124 C123 121.57(11) . . ?
C125 C124 H124 119.2 . . ?
C80 C79 H79 119.2 . . ?
C78 C79 C80 121.56(13) . . ?
C78 C79 H79 119.2 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.77(11) . . ?
C22 C23 H23 119.6 . . ?
C28 C29 C30 119.83(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 C126 120.09(11) . . ?
C124 C125 H125 120.0 . . ?
C185 C180 C169 120.24(11) . . ?
C185 C180 C181 117.56(12) . . ?
C181 C180 C169 122.16(11) . . ?
C103 C102 H102 120.3 . . ?
C103 C102 C101 119.43(12) . . ?
C101 C102 H102 120.3 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.53(12) . . ?
C5 C6 H6 120.2 . . ?
C116 C115 C114 120.69(11) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 119.90(11) . . ?
C118 C117 H117 120.0 . . ?
O192 C179 C178 117.61(11) . . ?
O192 C179 C169 119.14(12) . . ?
C178 C179 C169 123.24(11) . . ?
C151 C150 C149 119.92(11) . . ?
C151 C150 H150 120.0 . . ?
C149 C150 H150 120.0 . . ?
C56 C55 H55 119.1 . . ?
C54 C55 C56 121.84(13) . . ?
C54 C55 H55 119.1 . . ?
C156 C157 H157 119.7 . . ?
C158 C157 C156 120.55(12) . . ?
C158 C157 H157 119.7 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.64(11) . . ?
C20 C21 H21 120.2 . . ?
C100 C101 C102 120.09(12) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 119.91(11) . . ?
C44 C45 H45 120.0 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 121.91(12) . . ?
C6 C7 H7 119.0 . . ?
C32 C31 H31 119.0 . . ?
C30 C31 C32 121.91(12) . . ?
C30 C31 H31 119.0 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.89(13) . . ?
C53 C52 H52 119.1 . . ?
C66 C71 H71 119.6 . . ?
C70 C71 C66 120.87(13) . . ?
C70 C71 H71 119.6 . . ?
C88 C87 H87 120.1 . . ?
C86 C87 C88 119.70(12) . . ?
C86 C87 H87 120.1 . . ?
C156 C161 H161 119.8 . . ?
C160 C161 C156 120.41(12) . . ?
C160 C161 H161 119.8 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.12(12) . . ?
C87 C86 H86 119.9 . . ?
C138 C139 H139 119.6 . . ?
C140 C139 C138 120.71(13) . . ?
C140 C139 H139 119.6 . . ?
C114 C119 H119 119.8 . . ?
C114 C119 C118 120.43(12) . . ?
C118 C119 H119 119.8 . . ?
C108 C113 H113 119.6 . . ?
C112 C113 C108 120.72(12) . . ?
C112 C113 H113 119.6 . . ?
C186 C187 H187 119.5 . . ?
C186 C187 C188 120.96(13) . . ?
C188 C187 H187 119.5 . . ?
C108 C109 H109 119.5 . . ?
C110 C109 C108 120.93(12) . . ?
C110 C109 H109 119.5 . . ?
C4 C5 C6 119.85(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C132 C133 H133 119.5 . . ?
C134 C133 C132 121.02(12) . . ?
C134 C133 H133 119.5 . . ?
C162 C167 H167 119.5 . . ?
C166 C167 C162 120.99(12) . . ?
C166 C167 H167 119.5 . . ?
C90 C91 H91 119.8 . . ?
C90 C91 C92 120.45(14) . . ?
C92 C91 H91 119.8 . . ?
C60 C65 H65 119.9 . . ?
C64 C65 C60 120.24(14) . . ?
C64 C65 H65 119.9 . . ?
C180 C185 H185 119.6 . . ?
C184 C185 C180 120.87(12) . . ?
C184 C185 H185 119.6 . . ?
C137 C136 H136 119.8 . . ?
C135 C136 C137 120.43(12) . . ?
C135 C136 H136 119.8 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.29(13) . . ?
C69 C68 H68 119.9 . . ?
C90 C95 H95 119.6 . . ?
C94 C95 C90 120.75(14) . . ?
C94 C95 H95 119.6 . . ?
C12 C17 H17 119.9 . . ?
C12 C17 C16 120.10(14) . . ?
C16 C17 H17 119.9 . . ?
C180 C181 H181 119.3 . . ?
C182 C181 C180 121.48(13) . . ?
C182 C181 H181 119.3 . . ?
C55 C54 H54 120.3 . . ?
C55 C54 C53 119.48(12) . . ?
C53 C54 H54 120.3 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.90(14) . . ?
C62 C61 H61 119.6 . . ?
C117 C118 C119 120.09(12) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.00(12) . . ?
C77 C78 H78 120.0 . . ?
C163 C164 H164 119.8 . . ?
C165 C164 C163 120.45(12) . . ?
C165 C164 H164 119.8 . . ?
C75 C76 H76 119.3 . . ?
C77 C76 C75 121.42(14) . . ?
C77 C76 H76 119.3 . . ?
C161 C160 H160 119.8 . . ?
C161 C160 C159 120.34(13) . . ?
C159 C160 H160 119.8 . . ?
C52 C53 C54 119.82(12) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.83(14) . . ?
C14 C13 H13 119.6 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 119.98(13) . . ?
C69 C70 H70 120.0 . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.84(16) . . ?
C40 C41 H41 120.1 . . ?
C68 C69 C70 119.76(13) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C157 C158 H158 119.9 . . ?
C159 C158 C157 120.12(13) . . ?
C159 C158 H158 119.9 . . ?
C136 C135 H135 120.4 . . ?
C134 C135 C136 119.26(13) . . ?
C134 C135 H135 120.4 . . ?
C187 C188 H188 120.0 . . ?
C189 C188 C187 120.03(14) . . ?
C189 C188 H188 120.0 . . ?
C78 C77 H77 120.1 . . ?
C76 C77 C78 119.84(13) . . ?
C76 C77 H77 120.1 . . ?
C138 C143 H143 119.9 . . ?
C142 C143 C138 120.30(14) . . ?
C142 C143 H143 119.9 . . ?
C164 C165 H165 120.3 . . ?
C164 C165 C166 119.36(13) . . ?
C166 C165 H165 120.3 . . ?
C133 C134 H134 119.8 . . ?
C135 C134 C133 120.45(13) . . ?
C135 C134 H134 119.8 . . ?
C160 C159 H159 120.1 . . ?
C158 C159 C160 119.77(12) . . ?
C158 C159 H159 120.1 . . ?
C139 C140 H140 120.1 . . ?
C141 C140 C139 119.86(14) . . ?
C141 C140 H140 120.1 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.22(15) . . ?
C15 C16 H16 119.9 . . ?
C185 C184 H184 119.7 . . ?
C183 C184 C185 120.70(13) . . ?
C183 C184 H184 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.36(16) . . ?
C38 C37 H37 119.8 . . ?
C113 C112 H112 119.8 . . ?
C111 C112 C113 120.42(13) . . ?
C111 C112 H112 119.8 . . ?
C65 C64 H64 119.8 . . ?
C65 C64 C63 120.42(14) . . ?
C63 C64 H64 119.8 . . ?
C167 C166 H166 119.8 . . ?
C165 C166 C167 120.38(13) . . ?
C165 C166 H166 119.8 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 119.95(14) . . ?
C93 C94 H94 120.0 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.89(15) . . ?
C15 C14 H14 120.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.13(15) . . ?
C63 C62 H62 119.9 . . ?
C112 C111 H111 120.1 . . ?
C112 C111 C110 119.79(13) . . ?
C110 C111 H111 120.1 . . ?
C16 C15 C14 120.07(13) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 119.97(13) . . ?
C111 C110 H110 120.0 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.51(15) . . ?
C93 C92 H92 119.7 . . ?
C181 C182 H182 119.8 . . ?
C181 C182 C183 120.34(13) . . ?
C183 C182 H182 119.8 . . ?
C188 C189 H189 120.2 . . ?
C188 C189 C190 119.61(13) . . ?
C190 C189 H189 120.2 . . ?
C186 C191 H191 119.8 . . ?
C190 C191 C186 120.35(15) . . ?
C190 C191 H191 119.8 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 119.93(14) . . ?
C92 C93 H93 120.0 . . ?
C184 C183 C182 119.05(14) . . ?
C184 C183 H183 120.5 . . ?
C182 C183 H183 120.5 . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.76(14) . . ?
C62 C63 H63 120.1 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 119.91(13) . . ?
C142 C141 H141 120.0 . . ?
C143 C142 C141 120.25(14) . . ?
C143 C142 H142 119.9 . . ?
C141 C142 H142 119.9 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.49(17) . . ?
C39 C40 H40 119.8 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.29(17) . . ?
C39 C38 H38 119.9 . . ?
C189 C190 H190 119.9 . . ?
C191 C190 C189 120.11(14) . . ?
C191 C190 H190 119.9 . . ?
C40 C39 C38 119.98(14) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O24 C11 C1 C2 163.51(13) . . . . ?
O24 C11 C1 C12 -14.20(16) . . . . ?
C128 C123 C122 C121 -1.4(2) . . . . ?
C128 C123 C124 C125 0.30(18) . . . . ?
C128 C127 C126 C125 0.49(19) . . . . ?
C147 C152 C153 C154 -1.5(2) . . . . ?
C147 C152 C151 C150 0.73(17) . . . . ?
C147 C148 C149 C150 0.36(19) . . . . ?
C152 C147 C146 C145 1.7(2) . . . . ?
C152 C147 C148 C149 -0.43(18) . . . . ?
C152 C151 C150 C149 -0.81(19) . . . . ?
C123 C128 C129 C130 1.0(2) . . . . ?
C123 C128 C127 C126 -0.92(18) . . . . ?
C123 C122 C121 C132 -175.00(12) . . . . ?
C123 C122 C121 C131 2.5(2) . . . . ?
C123 C124 C125 C126 -0.75(19) . . . . ?
C42 C34 C33 C32 -178.04(12) . . . . ?
C42 C34 C35 O48 6.25(16) . . . . ?
C42 C34 C35 C25 -174.42(11) . . . . ?
C42 C43 C44 C45 -0.64(19) . . . . ?
C42 C47 C46 C45 0.10(18) . . . . ?
C34 C42 C43 C44 -177.88(11) . . . . ?
C34 C42 C47 C46 178.15(11) . . . . ?
C18 C10 C11 O24 13.87(15) . . . . ?
C18 C10 C11 C1 -164.74(11) . . . . ?
C18 C10 C9 C8 179.45(12) . . . . ?
C18 C19 C20 C21 -0.72(18) . . . . ?
C176 C171 C170 C169 3.2(2) . . . . ?
C176 C171 C172 C173 0.18(18) . . . . ?
C176 C175 C174 C173 -0.06(19) . . . . ?
C99 C104 C103 C102 -0.35(18) . . . . ?
C99 C104 C105 C106 12.0(2) . . . . ?
C99 C98 C97 C108 -175.16(12) . . . . ?
C99 C98 C97 C107 0.5(2) . . . . ?
C99 C100 C101 C102 -0.62(19) . . . . ?
C66 C58 C59 O72 -5.62(16) . . . . ?
C66 C58 C59 C49 175.37(10) . . . . ?
C66 C67 C68 C69 -0.34(19) . . . . ?
C66 C71 C70 C69 -0.4(2) . . . . ?
C8 C3 C2 C1 4.9(2) . . . . ?
C8 C3 C4 C5 0.05(18) . . . . ?
C82 C90 C91 C92 177.76(12) . . . . ?
C82 C90 C95 C94 -177.79(12) . . . . ?
C104 C99 C98 C97 -11.2(2) . . . . ?
C104 C99 C100 C101 1.33(18) . . . . ?
C104 C103 C102 C101 1.08(19) . . . . ?
C27 C32 C33 C34 -1.4(2) . . . . ?
C27 C32 C31 C30 -0.16(19) . . . . ?
C27 C28 C29 C30 -1.14(19) . . . . ?
C32 C27 C26 C25 0.2(2) . . . . ?
C32 C27 C28 C29 1.01(18) . . . . ?
C25 C36 C41 C40 -178.41(12) . . . . ?
C25 C36 C37 C38 178.25(13) . . . . ?
C171 C176 C175 C174 -0.01(18) . . . . ?
C171 C176 C177 C178 -2.2(2) . . . . ?
C171 C170 C169 C180 176.55(12) . . . . ?
C171 C170 C169 C179 -0.6(2) . . . . ?
C171 C172 C173 C174 -0.25(19) . . . . ?
C145 C156 C157 C158 171.81(12) . . . . ?
C145 C156 C161 C160 -169.83(12) . . . . ?
C122 C123 C124 C125 -178.11(11) . . . . ?
C122 C121 C131 O144 -177.46(12) . . . . ?
C122 C121 C131 C130 1.23(19) . . . . ?
C57 C58 C59 O72 170.57(12) . . . . ?
C57 C58 C59 C49 -8.44(19) . . . . ?
C57 C56 C55 C54 179.46(12) . . . . ?
C154 C162 C163 C164 -176.31(12) . . . . ?
C154 C162 C167 C166 175.86(13) . . . . ?
C84 C73 C83 O96 -4.86(16) . . . . ?
C84 C73 C83 C82 176.79(11) . . . . ?
C84 C73 C74 C75 178.50(13) . . . . ?
C84 C85 C86 C87 0.31(19) . . . . ?
C84 C89 C88 C87 -1.09(18) . . . . ?
C106 C114 C115 C116 173.14(11) . . . . ?
C106 C114 C119 C118 -173.52(12) . . . . ?
C10 C18 C19 C20 -177.16(11) . . . . ?
C10 C18 C23 C22 177.37(11) . . . . ?
C10 C11 C1 C2 -17.9(2) . . . . ?
C10 C11 C1 C12 164.40(11) . . . . ?
C3 C8 C9 C10 -7.1(2) . . . . ?
C3 C8 C7 C6 -0.18(19) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C49 C60 C65 C64 -178.32(12) . . . . ?
C49 C60 C61 C62 177.90(12) . . . . ?
C73 C84 C85 C86 178.41(11) . . . . ?
C73 C84 C89 C88 -178.01(11) . . . . ?
C73 C74 C75 C80 1.4(2) . . . . ?
C73 C74 C75 C76 -179.37(14) . . . . ?
C43 C42 C34 C33 60.60(15) . . . . ?
C43 C42 C34 C35 -117.11(12) . . . . ?
C43 C42 C47 C46 -1.17(17) . . . . ?
C43 C44 C45 C46 -0.45(19) . . . . ?
C98 C99 C104 C103 178.95(11) . . . . ?
C98 C99 C104 C105 -1.53(19) . . . . ?
C98 C99 C100 C101 -178.48(11) . . . . ?
C98 C97 C107 O120 -160.75(12) . . . . ?
C98 C97 C107 C106 20.59(18) . . . . ?
C153 C152 C151 C150 -177.49(11) . . . . ?
C153 C154 C162 C163 44.52(16) . . . . ?
C153 C154 C162 C167 -132.64(13) . . . . ?
C153 C154 C155 O168 -177.96(12) . . . . ?
C153 C154 C155 C145 0.74(19) . . . . ?
C162 C154 C153 C152 -174.55(12) . . . . ?
C162 C154 C155 O168 -0.24(16) . . . . ?
C162 C154 C155 C145 178.46(10) . . . . ?
C162 C163 C164 C165 -0.2(2) . . . . ?
C162 C167 C166 C165 0.9(2) . . . . ?
C11 C10 C9 C8 -3.3(2) . . . . ?
C11 C1 C2 C3 3.9(2) . . . . ?
C11 C1 C12 C17 113.76(13) . . . . ?
C11 C1 C12 C13 -64.80(15) . . . . ?
C132 C121 C131 O144 0.08(17) . . . . ?
C132 C121 C131 C130 178.77(10) . . . . ?
C132 C137 C136 C135 0.0(2) . . . . ?
C132 C133 C134 C135 0.7(2) . . . . ?
C121 C132 C137 C136 -177.92(12) . . . . ?
C121 C132 C133 C134 177.52(13) . . . . ?
C58 C66 C67 C68 179.16(11) . . . . ?
C58 C66 C71 C70 -178.78(12) . . . . ?
C58 C57 C56 C51 4.3(2) . . . . ?
C58 C57 C56 C55 -175.38(13) . . . . ?
C130 C138 C139 C140 171.05(12) . . . . ?
C130 C138 C143 C142 -168.44(13) . . . . ?
C129 C128 C123 C122 -1.91(19) . . . . ?
C129 C128 C123 C124 179.85(11) . . . . ?
C129 C128 C127 C126 179.68(11) . . . . ?
C129 C130 C131 O144 173.81(12) . . . . ?
C129 C130 C131 C121 -4.90(19) . . . . ?
C129 C130 C138 C139 -61.33(16) . . . . ?
C129 C130 C138 C143 111.83(14) . . . . ?
C9 C8 C3 C2 1.5(2) . . . . ?
C9 C8 C3 C4 -176.35(11) . . . . ?
C9 C8 C7 C6 177.13(12) . . . . ?
C9 C10 C11 O24 -163.50(12) . . . . ?
C9 C10 C11 C1 17.90(19) . . . . ?
C108 C97 C107 O120 14.89(16) . . . . ?
C108 C97 C107 C106 -163.77(10) . . . . ?
C108 C113 C112 C111 0.3(2) . . . . ?
C108 C109 C110 C111 0.7(2) . . . . ?
C19 C18 C10 C11 -121.86(12) . . . . ?
C19 C18 C10 C9 55.79(16) . . . . ?
C19 C18 C23 C22 -1.48(17) . . . . ?
C19 C20 C21 C22 -0.48(19) . . . . ?
C116 C117 C118 C119 -0.4(2) . . . . ?
C178 C186 C187 C188 -173.36(12) . . . . ?
C178 C186 C191 C190 170.75(14) . . . . ?
C26 C27 C32 C33 -1.66(19) . . . . ?
C26 C27 C32 C31 176.92(11) . . . . ?
C26 C27 C28 C29 -176.53(11) . . . . ?
C26 C25 C35 O48 167.08(12) . . . . ?
C26 C25 C35 C34 -12.3(2) . . . . ?
C26 C25 C36 C41 -60.19(17) . . . . ?
C26 C25 C36 C37 121.18(13) . . . . ?
C33 C34 C35 O48 -171.14(12) . . . . ?
C33 C34 C35 C25 8.19(19) . . . . ?
C33 C32 C31 C30 178.57(12) . . . . ?
C83 C82 C81 C80 -3.4(2) . . . . ?
C83 C82 C90 C91 -122.21(12) . . . . ?
C83 C82 C90 C95 56.44(15) . . . . ?
C83 C73 C74 C75 1.5(2) . . . . ?
C51 C56 C55 C54 -0.22(19) . . . . ?
C51 C52 C53 C54 0.5(2) . . . . ?
C47 C42 C34 C33 -118.71(13) . . . . ?
C47 C42 C34 C35 63.58(14) . . . . ?
C47 C42 C43 C44 1.44(17) . . . . ?
C47 C46 C45 C44 0.72(19) . . . . ?
C80 C75 C76 C77 0.3(2) . . . . ?
C80 C79 C78 C77 0.9(2) . . . . ?
C146 C147 C152 C153 -2.48(18) . . . . ?
C146 C147 C152 C151 179.48(11) . . . . ?
C146 C147 C148 C149 179.94(11) . . . . ?
C146 C145 C156 C157 -51.92(16) . . . . ?
C146 C145 C156 C161 121.96(13) . . . . ?
C146 C145 C155 O168 173.98(12) . . . . ?
C146 C145 C155 C154 -4.73(19) . . . . ?
C59 C49 C50 C51 -0.4(2) . . . . ?
C59 C49 C60 C65 53.91(15) . . . . ?
C59 C49 C60 C61 -124.99(12) . . . . ?
C35 C34 C33 C32 -0.7(2) . . . . ?
C35 C25 C26 C27 7.7(2) . . . . ?
C35 C25 C36 C41 117.25(13) . . . . ?
C35 C25 C36 C37 -61.38(15) . . . . ?
C170 C171 C172 C173 179.93(11) . . . . ?
C170 C169 C180 C185 -41.44(17) . . . . ?
C170 C169 C180 C181 136.60(14) . . . . ?
C170 C169 C179 O192 172.76(13) . . . . ?
C170 C169 C179 C178 -6.7(2) . . . . ?
C156 C145 C146 C147 -178.17(12) . . . . ?
C156 C145 C155 O168 -4.58(16) . . . . ?
C156 C145 C155 C154 176.71(10) . . . . ?
C156 C157 C158 C159 -0.7(2) . . . . ?
C156 C161 C160 C159 -3.2(2) . . . . ?
C127 C128 C123 C122 178.76(11) . . . . ?
C127 C128 C123 C124 0.52(16) . . . . ?
C127 C128 C129 C130 -179.61(13) . . . . ?
C127 C126 C125 C124 0.35(19) . . . . ?
C131 C130 C129 C128 3.5(2) . . . . ?
C131 C130 C138 C139 117.03(13) . . . . ?
C131 C130 C138 C143 -69.81(16) . . . . ?
C1 C12 C17 C16 -178.67(12) . . . . ?
C1 C12 C13 C14 178.77(12) . . . . ?
C97 C108 C113 C112 -177.64(12) . . . . ?
C97 C108 C109 C110 177.12(12) . . . . ?
C148 C147 C152 C153 177.93(11) . . . . ?
C148 C147 C152 C151 -0.11(16) . . . . ?
C148 C147 C146 C145 -178.72(13) . . . . ?
C148 C149 C150 C151 0.26(19) . . . . ?
C74 C73 C83 O96 172.17(13) . . . . ?
C74 C73 C83 C82 -6.2(2) . . . . ?
C74 C75 C76 C77 -178.92(13) . . . . ?
C56 C57 C58 C66 177.33(12) . . . . ?
C56 C57 C58 C59 1.2(2) . . . . ?
C56 C51 C50 C49 -3.1(2) . . . . ?
C56 C51 C52 C53 -0.03(19) . . . . ?
C56 C55 C54 C53 0.7(2) . . . . ?
C163 C162 C167 C166 -1.3(2) . . . . ?
C163 C164 C165 C166 -0.3(2) . . . . ?
C81 C82 C83 O96 -171.28(12) . . . . ?
C81 C82 C83 C73 7.06(19) . . . . ?
C81 C82 C90 C91 54.42(16) . . . . ?
C81 C82 C90 C95 -126.93(13) . . . . ?
C81 C80 C75 C74 -0.3(2) . . . . ?
C81 C80 C75 C76 -179.42(12) . . . . ?
C81 C80 C79 C78 178.83(12) . . . . ?
C114 C106 C107 O120 -14.75(16) . . . . ?
C114 C106 C107 C97 163.92(10) . . . . ?
C114 C106 C105 C104 175.73(12) . . . . ?
C114 C119 C118 C117 0.2(2) . . . . ?
C90 C82 C83 O96 4.96(16) . . . . ?
C90 C82 C83 C73 -176.70(11) . . . . ?
C90 C82 C81 C80 -179.52(12) . . . . ?
C90 C91 C92 C93 -0.1(2) . . . . ?
C90 C95 C94 C93 0.2(2) . . . . ?
C138 C130 C129 C128 -178.38(12) . . . . ?
C138 C130 C131 O144 -4.27(16) . . . . ?
C138 C130 C131 C121 177.02(10) . . . . ?
C138 C139 C140 C141 -1.4(2) . . . . ?
C138 C143 C142 C141 -3.7(2) . . . . ?
C103 C104 C105 C106 -168.44(13) . . . . ?
C103 C102 C101 C100 -0.59(19) . . . . ?
C2 C3 C4 C5 -178.00(12) . . . . ?
C2 C1 C12 C17 -64.18(17) . . . . ?
C2 C1 C12 C13 117.26(14) . . . . ?
C67 C66 C58 C57 124.63(12) . . . . ?
C67 C66 C58 C59 -58.68(15) . . . . ?
C67 C66 C71 C70 0.95(18) . . . . ?
C67 C68 C69 C70 0.9(2) . . . . ?
C85 C84 C73 C83 117.71(12) . . . . ?
C85 C84 C73 C74 -59.71(16) . . . . ?
C85 C84 C89 C88 1.50(17) . . . . ?
C28 C27 C32 C33 -178.94(11) . . . . ?
C28 C27 C32 C31 -0.35(17) . . . . ?
C28 C27 C26 C25 177.56(13) . . . . ?
C107 C106 C114 C115 75.71(14) . . . . ?
C107 C106 C114 C119 -110.41(13) . . . . ?
C107 C106 C105 C104 2.0(2) . . . . ?
C175 C176 C171 C170 -179.78(11) . . . . ?
C175 C176 C171 C172 -0.05(16) . . . . ?
C175 C176 C177 C178 178.47(13) . . . . ?
C175 C174 C173 C172 0.19(19) . . . . ?
C50 C49 C59 O72 -171.37(12) . . . . ?
C50 C49 C59 C58 7.64(19) . . . . ?
C50 C49 C60 C65 -130.69(13) . . . . ?
C50 C49 C60 C61 50.41(16) . . . . ?
C50 C51 C56 C57 -1.16(19) . . . . ?
C50 C51 C56 C55 178.49(11) . . . . ?
C50 C51 C52 C53 -178.79(12) . . . . ?
C151 C152 C153 C154 176.61(13) . . . . ?
C89 C84 C73 C83 -62.79(15) . . . . ?
C89 C84 C73 C74 119.80(13) . . . . ?
C89 C84 C85 C86 -1.11(18) . . . . ?
C89 C88 C87 C86 0.26(19) . . . . ?
C186 C178 C177 C176 178.99(12) . . . . ?
C186 C178 C179 O192 6.98(17) . . . . ?
C186 C178 C179 C169 -173.59(11) . . . . ?
C186 C187 C188 C189 1.8(2) . . . . ?
C186 C191 C190 C189 3.5(3) . . . . ?
C137 C132 C121 C122 45.47(16) . . . . ?
C137 C132 C121 C131 -132.38(12) . . . . ?
C137 C132 C133 C134 -0.4(2) . . . . ?
C137 C136 C135 C134 0.2(2) . . . . ?
C12 C1 C2 C3 -178.54(13) . . . . ?
C12 C17 C16 C15 -0.1(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C100 C99 C104 C103 -0.83(17) . . . . ?
C100 C99 C104 C105 178.69(11) . . . . ?
C100 C99 C98 C97 168.61(13) . . . . ?
C155 C145 C146 C147 3.3(2) . . . . ?
C155 C145 C156 C157 126.85(12) . . . . ?
C155 C145 C156 C161 -59.27(15) . . . . ?
C155 C154 C153 C152 3.2(2) . . . . ?
C155 C154 C162 C163 -133.50(12) . . . . ?
C155 C154 C162 C167 49.34(16) . . . . ?
C88 C87 C86 C85 0.1(2) . . . . ?
C172 C171 C170 C169 -176.58(13) . . . . ?
C75 C80 C81 C82 -0.2(2) . . . . ?
C75 C80 C79 C78 -0.75(19) . . . . ?
C75 C76 C77 C78 -0.1(2) . . . . ?
C177 C176 C171 C170 0.91(19) . . . . ?
C177 C176 C171 C172 -179.36(11) . . . . ?
C177 C176 C175 C174 179.37(11) . . . . ?
C177 C178 C186 C187 66.89(16) . . . . ?
C177 C178 C186 C191 -108.96(15) . . . . ?
C177 C178 C179 O192 -170.09(13) . . . . ?
C177 C178 C179 C169 9.3(2) . . . . ?
C36 C25 C26 C27 -175.32(12) . . . . ?
C36 C25 C35 O48 -10.07(16) . . . . ?
C36 C25 C35 C34 170.60(11) . . . . ?
C36 C41 C40 C39 0.1(2) . . . . ?
C36 C37 C38 C39 0.3(2) . . . . ?
C169 C180 C185 C184 178.10(13) . . . . ?
C169 C180 C181 C182 -177.84(14) . . . . ?
C4 C3 C2 C1 -177.23(13) . . . . ?
C60 C49 C59 O72 3.45(16) . . . . ?
C60 C49 C59 C58 -177.55(11) . . . . ?
C60 C49 C50 C51 -175.07(12) . . . . ?
C60 C65 C64 C63 0.4(2) . . . . ?
C60 C61 C62 C63 0.5(2) . . . . ?
C105 C104 C103 C102 -179.92(11) . . . . ?
C105 C106 C114 C115 -98.81(14) . . . . ?
C105 C106 C114 C119 75.07(15) . . . . ?
C105 C106 C107 O120 158.93(12) . . . . ?
C105 C106 C107 C97 -22.40(19) . . . . ?
C124 C123 C122 C121 176.88(13) . . . . ?
C79 C80 C81 C82 -179.73(13) . . . . ?
C79 C80 C75 C74 179.28(12) . . . . ?
C79 C80 C75 C76 0.11(18) . . . . ?
C79 C78 C77 C76 -0.5(2) . . . . ?
C23 C18 C10 C11 59.32(14) . . . . ?
C23 C18 C10 C9 -123.04(12) . . . . ?
C23 C18 C19 C20 1.68(17) . . . . ?
C23 C22 C21 C20 0.68(19) . . . . ?
C29 C30 C31 C32 0.0(2) . . . . ?
C180 C169 C179 O192 -4.42(18) . . . . ?
C180 C169 C179 C178 176.15(11) . . . . ?
C180 C185 C184 C183 0.0(2) . . . . ?
C180 C181 C182 C183 -0.4(3) . . . . ?
C115 C116 C117 C118 0.07(19) . . . . ?
C115 C114 C119 C118 0.47(19) . . . . ?
C117 C116 C115 C114 0.57(18) . . . . ?
C179 C178 C186 C187 -110.60(14) . . . . ?
C179 C178 C186 C191 73.54(16) . . . . ?
C179 C178 C177 C176 -3.9(2) . . . . ?
C179 C169 C180 C185 136.07(13) . . . . ?
C179 C169 C180 C181 -45.90(17) . . . . ?
C55 C54 C53 C52 -0.9(2) . . . . ?
C157 C156 C161 C160 4.13(19) . . . . ?
C157 C158 C159 C160 1.7(2) . . . . ?
C21 C22 C23 C18 0.31(18) . . . . ?
C7 C8 C3 C2 178.49(12) . . . . ?
C7 C8 C3 C4 0.65(17) . . . . ?
C7 C8 C9 C10 175.78(13) . . . . ?
C7 C6 C5 C4 1.7(2) . . . . ?
C31 C32 C33 C34 180.00(13) . . . . ?
C31 C30 C29 C28 0.59(19) . . . . ?
C52 C51 C56 C57 -179.78(11) . . . . ?
C52 C51 C56 C55 -0.13(17) . . . . ?
C52 C51 C50 C49 175.50(13) . . . . ?
C71 C66 C58 C57 -55.65(16) . . . . ?
C71 C66 C58 C59 121.03(12) . . . . ?
C71 C66 C67 C68 -0.56(17) . . . . ?
C71 C70 C69 C68 -0.5(2) . . . . ?
C161 C156 C157 C158 -2.22(19) . . . . ?
C161 C160 C159 C158 0.3(2) . . . . ?
C139 C138 C143 C142 4.8(2) . . . . ?
C139 C140 C141 C142 2.6(2) . . . . ?
C119 C114 C115 C116 -0.83(18) . . . . ?
C113 C108 C97 C98 41.08(16) . . . . ?
C113 C108 C97 C107 -135.02(12) . . . . ?
C113 C108 C109 C110 -0.6(2) . . . . ?
C113 C112 C111 C110 -0.2(2) . . . . ?
C187 C186 C191 C190 -5.2(2) . . . . ?
C187 C188 C189 C190 -3.5(2) . . . . ?
C109 C108 C97 C98 -136.61(13) . . . . ?
C109 C108 C97 C107 47.28(16) . . . . ?
C109 C108 C113 C112 0.1(2) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C133 C132 C121 C122 -132.44(13) . . . . ?
C133 C132 C121 C131 49.71(16) . . . . ?
C133 C132 C137 C136 0.08(19) . . . . ?
C167 C162 C163 C164 0.98(19) . . . . ?
C91 C90 C95 C94 0.89(19) . . . . ?
C91 C92 C93 C94 1.2(2) . . . . ?
C65 C60 C61 C62 -1.03(19) . . . . ?
C65 C64 C63 C62 -1.0(2) . . . . ?
C185 C180 C181 C182 0.2(2) . . . . ?
C185 C184 C183 C182 -0.2(3) . . . . ?
C136 C135 C134 C133 -0.6(2) . . . . ?
C95 C90 C91 C92 -0.91(19) . . . . ?
C95 C94 C93 C92 -1.3(2) . . . . ?
C17 C12 C13 C14 0.2(2) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
C181 C180 C185 C184 0.0(2) . . . . ?
C181 C182 C183 C184 0.4(3) . . . . ?
C61 C60 C65 C64 0.60(19) . . . . ?
C61 C62 C63 C64 0.6(2) . . . . ?
C164 C165 C166 C167 -0.1(2) . . . . ?
C13 C12 C17 C16 -0.11(19) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C41 C36 C37 C38 -0.4(2) . . . . ?
C41 C40 C39 C38 -0.2(2) . . . . ?
C188 C189 C190 C191 0.8(3) . . . . ?
C143 C138 C139 C140 -2.2(2) . . . . ?
C140 C141 C142 C143 0.0(2) . . . . ?
C37 C36 C41 C40 0.23(19) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C112 C111 C110 C109 -0.4(2) . . . . ?
C191 C186 C187 C188 2.6(2) . . . . ?

_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# 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_x200601_ks01-127-1_oet
_database_code_depnum_ccdc_archive 'CCDC 2115594'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-06-01
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H34 O2'
_chemical_formula_sum            'C45 H34 O2'
_chemical_formula_weight         606.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H34 O2'
_chemical_oxdiff_usercomment     'X200601_KS01-127-1_OEt C45 H34 O2'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.26982(17)
_cell_length_b                   12.9000(2)
_cell_length_c                   13.4161(2)
_cell_angle_alpha                101.7874(13)
_cell_angle_beta                 98.9295(13)
_cell_angle_gamma                108.9135(15)
_cell_volume                     1598.20(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12842
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.2990
_cell_measurement_theta_min      3.4700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.578
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  60.00   0.50    0.16    --   47.45 -19.00  60.00  172
  2  ω     35.00 121.00   0.50    0.16    --   47.45  37.00  60.00  172
  3  ω     81.00 119.00   0.50    0.16    --   47.45 120.00 -23.00   76
  4  ω     61.00  86.00   0.50    0.16    --   47.45 154.00 134.00   50
  5  ω     78.00 104.00   0.50    0.63    --   70.50 154.00 134.00   52
  6  ω    -26.00  60.00   0.50    0.16    --   47.45 -37.00 150.00  172
  7  ω     45.00  70.00   0.50    0.16    --   47.45-154.00  94.00   50
  8  ω     79.00 105.00   0.50    0.63    --   70.50-154.00  94.00   52
  9  ω     36.00  61.00   0.50    0.16    --   47.45-120.00-107.00   50
 10  ω     36.00  61.00   0.50    0.63    --   70.50-120.00-107.00   50
 11  ω     -4.00  83.00   0.50    0.63    --   70.50 -19.00-150.00  174
 12  ω    -86.00 -59.00   0.50    0.16    --  -47.45 154.00 134.00   54
 13  ω    -85.00 -36.00   0.50    0.16    --  -47.45 120.00 -23.00   98
 14  ω    -58.00 -33.00   0.50    0.63    -- -106.00 120.00 -23.00   50
 15  ω    -61.00 -36.00   0.50    0.63    -- -106.00 125.00   0.00   50
 16  ω   -105.00 -55.00   0.50    0.63    -- -106.00  57.00   0.00  100
 17  ω   -109.00 -84.00   0.50    0.63    -- -106.00 154.00 134.00   50
 18  ω    -84.00 -33.00   0.50    0.63    -- -106.00 125.00 150.00  102
 19  ω   -116.00 -89.00   0.50    0.63    -- -106.00 125.00 150.00   54
 20  ω   -118.00 -37.00   0.50    0.63    -- -106.00  37.00 150.00  162
 21  ω   -113.00 -67.00   0.50    0.63    -- -106.00 125.00   0.00   92
 22  ω   -117.00 -35.00   0.50    0.63    -- -106.00 125.00 -30.00  164
 23  ω    -66.00 -34.00   0.50    0.63    -- -106.00  77.00-180.00   64
 24  ω    -97.00 -71.00   0.50    0.63    -- -106.00  77.00-180.00   52
 25  ω   -118.00 -38.00   0.50    0.63    -- -106.00  57.00-180.00  160
 26  ω   -117.00 -33.00   0.50    0.63    -- -106.00 125.00-180.00  168
 27  ω   -104.00 -39.00   0.50    0.63    -- -106.00 125.00 -90.00  130
 28  ω   -119.00 -32.00   0.50    0.63    -- -106.00  19.00 -30.00  174
 29  ω   -114.00 -34.00   0.50    0.63    -- -106.00  37.00   0.00  160
 30  ω   -131.00 -85.00   0.50    0.63    -- -106.00 -77.00   0.00   92
 31  ω   -133.00-108.00   0.50    0.63    -- -106.00-154.00  94.00   50
 32  ω   -109.00 -84.00   0.50    0.16    --  -47.45-154.00  94.00   50
 33  ω   -152.00 -92.00   0.50    0.63    -- -106.00 -57.00   0.00  120
 34  ω   -109.00 -76.00   0.50    0.63    -- -106.00-120.00-107.00   66
 35  ω   -119.00 -93.00   0.50    0.16    --  -47.45-120.00-107.00   52
 36  ω   -167.00-120.00   0.50    0.63    -- -106.00 -57.00 -30.00   94
 37  ω   -169.00-137.00   0.50    0.63    -- -106.00 -77.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0934068000
_diffrn_orient_matrix_UB_12      0.0577787000
_diffrn_orient_matrix_UB_13      -0.0488591000
_diffrn_orient_matrix_UB_21      -0.0157018000
_diffrn_orient_matrix_UB_22      0.0515463000
_diffrn_orient_matrix_UB_23      0.1095847000
_diffrn_orient_matrix_UB_31      0.1330337000
_diffrn_orient_matrix_UB_32      0.1059176000
_diffrn_orient_matrix_UB_33      0.0140895000
_diffrn_oxdiff_ac3_digest_frames 
;
01a28d98283cd7cec14d53e333df96c548000558e9b
;
_diffrn_oxdiff_ac3_digest_hkl    
;
012021433e9eaab374caee9443bf3d7ab33b0f
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5620
_reflns_number_total             6464
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0874P)²+0.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1561
_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.a Ternary CH refined with riding coordinates:
 C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C12(H12), C47(H47), C13(H13), C6(H6), C19(H19), C29(H29),
 C35(H35), C21(H21), C46(H46), C5(H5), C31(H31), C10(H10), C44(H44), C33(H33),
 C45(H45), C25(H25), C11(H11), C23(H23), C27(H27), C34(H34), C43(H43), C32(H32),
  C28(H28), C22(H22), C26(H26), C20(H20)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O38 O 0.16444(12) 0.36589(11) 0.50004(8) 0.0354(3) Uani 1 1 d . . . . .
O41 O 0.01587(11) 0.33553(10) 0.34663(8) 0.0327(3) Uani 1 1 d . . . . .
C4 C -0.21398(15) 0.09564(12) 0.00406(11) 0.0267(3) Uani 1 1 d . . . . .
H4 H -0.230256 0.036260 0.035587 0.032 Uiso 1 1 calc R . . . .
C9 C 0.08269(15) 0.36617(12) 0.01398(11) 0.0244(3) Uani 1 1 d . . . . .
C7 C -0.16677(16) 0.26957(13) -0.09425(11) 0.0295(3) Uani 1 1 d . . . . .
H7 H -0.152478 0.327261 -0.127817 0.035 Uiso 1 1 calc R . . . .
C2 C 0.02753(14) 0.20070(11) 0.12754(10) 0.0225(3) Uani 1 1 d . . . . .
C3 C -0.08274(14) 0.18936(11) 0.04033(10) 0.0225(3) Uani 1 1 d . . . . .
C14 C 0.19017(15) 0.37278(12) 0.09853(10) 0.0237(3) Uani 1 1 d . . . . .
C42 C 0.32924(15) 0.49668(12) 0.35808(10) 0.0245(3) Uani 1 1 d . . . . .
C15 C 0.15494(15) 0.29005(12) 0.15731(10) 0.0232(3) Uani 1 1 d . . . . .
C30 C 0.39207(15) 0.27582(12) 0.23176(12) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.03010(14) 0.12360(12) 0.19505(10) 0.0233(3) Uani 1 1 d . . . . .
C12 C 0.35941(17) 0.52740(12) 0.05379(12) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.451072 0.579852 0.065931 0.036 Uiso 1 1 calc R . . . .
C16 C 0.24938(14) 0.27959(11) 0.25100(10) 0.0226(3) Uani 1 1 d . . . . .
C36 C 0.26840(14) 0.37137(11) 0.35679(10) 0.0225(3) Uani 1 1 d . . . . .
H36 H 0.336013 0.361092 0.410383 0.027 Uiso 1 1 calc R . . . .
C17 C 0.15854(14) 0.16399(12) 0.26261(10) 0.0237(3) Uani 1 1 d . . . . .
C18 C -0.08969(14) 0.02192(12) 0.19599(10) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.47559(15) 0.55619(12) 0.38861(11) 0.0270(3) Uani 1 1 d . . . . .
H47 H 0.535523 0.518507 0.405945 0.032 Uiso 1 1 calc R . . . .
C13 C 0.32825(16) 0.45499(12) 0.11678(11) 0.0271(3) Uani 1 1 d . . . . .
H13 H 0.399037 0.460203 0.172134 0.033 Uiso 1 1 calc R . . . .
C6 C -0.29415(17) 0.18005(14) -0.12494(12) 0.0320(3) Uani 1 1 d . . . . .
H6 H -0.365631 0.178174 -0.177960 0.038 Uiso 1 1 calc R . . . .
C37 C 0.13290(15) 0.35297(12) 0.39615(11) 0.0253(3) Uani 1 1 d . . . . .
C19 C -0.20240(15) 0.03644(13) 0.23574(11) 0.0267(3) Uani 1 1 d . . . . .
H19 H -0.200642 0.109492 0.262234 0.032 Uiso 1 1 calc R . . . .
C29 C 0.14092(15) 0.09736(13) 0.42513(12) 0.0289(3) Uani 1 1 d . . . . .
H29 H 0.072440 0.128701 0.434516 0.035 Uiso 1 1 calc R . . . .
C35 C 0.39874(17) 0.23286(13) 0.12891(12) 0.0303(3) Uani 1 1 d . . . . .
H35 H 0.319118 0.210940 0.074300 0.036 Uiso 1 1 calc R . . . .
C21 C -0.31943(17) -0.16626(14) 0.19819(12) 0.0340(4) Uani 1 1 d . . . . .
H21 H -0.396264 -0.228904 0.198522 0.041 Uiso 1 1 calc R . . . .
C46 C 0.53273(16) 0.67107(13) 0.39341(12) 0.0326(3) Uani 1 1 d . . . . .
H46 H 0.630526 0.709245 0.411913 0.039 Uiso 1 1 calc R . . . .
C5 C -0.31710(16) 0.09128(13) -0.07670(11) 0.0294(3) Uani 1 1 d . . . . .
H5 H -0.402496 0.029239 -0.099496 0.035 Uiso 1 1 calc R . . . .
C31 C 0.51199(16) 0.30385(14) 0.31221(13) 0.0324(3) Uani 1 1 d . . . . .
H31 H 0.508681 0.329133 0.381506 0.039 Uiso 1 1 calc R . . . .
C10 C 0.11848(17) 0.44423(13) -0.04716(12) 0.0294(3) Uani 1 1 d . . . . .
H10 H 0.048634 0.442487 -0.101374 0.035 Uiso 1 1 calc R . . . .
C44 C 0.29956(17) 0.67138(14) 0.34128(12) 0.0328(3) Uani 1 1 d . . . . .
H44 H 0.240041 0.710141 0.326305 0.039 Uiso 1 1 calc R . . . .
C33 C 0.64249(19) 0.25498(15) 0.18724(16) 0.0412(4) Uani 1 1 d . . . . .
H33 H 0.726228 0.250414 0.172272 0.049 Uiso 1 1 calc R . . . .
C45 C 0.44460(18) 0.72870(13) 0.37075(12) 0.0339(3) Uani 1 1 d . . . . .
H45 H 0.482882 0.805951 0.375339 0.041 Uiso 1 1 calc R . . . .
C25 C 0.30631(18) 0.06000(14) 0.32885(12) 0.0336(3) Uani 1 1 d . . . . .
H25 H 0.350738 0.067136 0.273910 0.040 Uiso 1 1 calc R . . . .
C11 C 0.25307(18) 0.52194(13) -0.02838(12) 0.0325(3) Uani 1 1 d . . . . .
H11 H 0.274002 0.571328 -0.070372 0.039 Uiso 1 1 calc R . . . .
C24 C 0.20424(15) 0.10840(12) 0.34081(11) 0.0249(3) Uani 1 1 d . . . . .
C23 C -0.09239(17) -0.08823(13) 0.15944(12) 0.0302(3) Uani 1 1 d . . . . .
H23 H -0.016879 -0.099222 0.134590 0.036 Uiso 1 1 calc R . . . .
C27 C 0.27808(18) -0.00906(14) 0.48080(13) 0.0369(4) Uani 1 1 d . . . . .
H27 H 0.301570 -0.048997 0.526590 0.044 Uiso 1 1 calc R . . . .
C34 C 0.52246(19) 0.22247(15) 0.10721(14) 0.0385(4) Uani 1 1 d . . . . .
H34 H 0.524776 0.193453 0.038374 0.046 Uiso 1 1 calc R . . . .
C43 C 0.24234(16) 0.55575(13) 0.33395(11) 0.0285(3) Uani 1 1 d . . . . .
H43 H 0.144618 0.517396 0.312617 0.034 Uiso 1 1 calc R . . . .
C32 C 0.63633(18) 0.29445(15) 0.29007(16) 0.0403(4) Uani 1 1 d . . . . .
H32 H 0.715729 0.314725 0.344466 0.048 Uiso 1 1 calc R . . . .
C28 C 0.17882(16) 0.04032(14) 0.49493(12) 0.0342(3) Uani 1 1 d . . . . .
H28 H 0.137282 0.035251 0.551503 0.041 Uiso 1 1 calc R . . . .
C22 C -0.20762(18) -0.18174(13) 0.16000(12) 0.0355(4) Uani 1 1 d . . . . .
H22 H -0.209397 -0.254997 0.134562 0.043 Uiso 1 1 calc R . . . .
C26 C 0.34237(19) 0.00141(15) 0.39783(14) 0.0392(4) Uani 1 1 d . . . . .
H26 H 0.409897 -0.030976 0.388407 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1054(3) 0.3614(3) 0.66325(18) 0.0839(10) Uani 1 1 d . . . . .
H40A H 0.125808 0.294005 0.663985 0.126 Uiso 1 1 calc GR . . . .
H40B H 0.035752 0.364647 0.702694 0.126 Uiso 1 1 calc GR . . . .
H40C H 0.190592 0.427409 0.694120 0.126 Uiso 1 1 calc GR . . . .
C39 C 0.0495(2) 0.3588(2) 0.55241(15) 0.0498(5) Uani 1 1 d . . . . .
H39A H -0.031013 0.288645 0.517960 0.060 Uiso 1 1 calc R . . . .
H39B H 0.019466 0.422487 0.550850 0.060 Uiso 1 1 calc R . . . .
C20 C -0.31659(15) -0.05688(14) 0.23604(11) 0.0304(3) Uani 1 1 d . . . . .
H20 H -0.391760 -0.046288 0.261702 0.036 Uiso 1 1 calc R . . . .
C8 C -0.05648(15) 0.27642(12) -0.01278(10) 0.0239(3) Uani 1 1 d . . . . .


_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
O38 C37 1.3436(18) . ?
O38 C39 1.4523(19) . ?
O41 C37 1.2050(18) . ?
C4 C3 1.419(2) . ?
C4 C5 1.371(2) . ?
C9 C14 1.422(2) . ?
C9 C10 1.419(2) . ?
C9 C8 1.453(2) . ?
C7 C6 1.369(2) . ?
C7 C8 1.413(2) . ?
C2 C3 1.4436(19) . ?
C2 C15 1.368(2) . ?
C2 C1 1.4792(19) . ?
C3 C8 1.4255(19) . ?
C14 C15 1.4402(19) . ?
C14 C13 1.417(2) . ?
C42 C36 1.5278(19) . ?
C42 C47 1.396(2) . ?
C42 C43 1.391(2) . ?
C15 C16 1.5214(19) . ?
C30 C16 1.5411(19) . ?
C30 C35 1.399(2) . ?
C30 C31 1.397(2) . ?
C1 C17 1.350(2) . ?
C1 C18 1.4830(19) . ?
C12 C13 1.379(2) . ?
C12 C11 1.399(2) . ?
C16 C36 1.5911(18) . ?
C16 C17 1.5350(19) . ?
C36 C37 1.5288(18) . ?
C17 C24 1.4859(19) . ?
C18 C19 1.397(2) . ?
C18 C23 1.395(2) . ?
C47 C46 1.389(2) . ?
C6 C5 1.400(2) . ?
C19 C20 1.383(2) . ?
C29 C24 1.399(2) . ?
C29 C28 1.387(2) . ?
C35 C34 1.388(2) . ?
C21 C22 1.382(2) . ?
C21 C20 1.388(2) . ?
C46 C45 1.381(2) . ?
C31 C32 1.392(2) . ?
C10 C11 1.367(2) . ?
C44 C45 1.380(2) . ?
C44 C43 1.391(2) . ?
C33 C34 1.385(3) . ?
C33 C32 1.388(3) . ?
C25 C24 1.396(2) . ?
C25 C26 1.388(2) . ?
C23 C22 1.392(2) . ?
C27 C28 1.383(3) . ?
C27 C26 1.387(3) . ?
C40 C39 1.498(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
C37 O38 C39 116.72(12) . . ?
C5 C4 C3 121.04(14) . . ?
C14 C9 C8 120.29(13) . . ?
C10 C9 C14 118.16(13) . . ?
C10 C9 C8 121.40(13) . . ?
C6 C7 C8 121.57(14) . . ?
C3 C2 C1 129.37(12) . . ?
C15 C2 C3 121.68(12) . . ?
C15 C2 C1 108.90(12) . . ?
C4 C3 C2 123.50(13) . . ?
C4 C3 C8 118.69(13) . . ?
C8 C3 C2 117.81(12) . . ?
C9 C14 C15 117.89(13) . . ?
C13 C14 C9 118.88(13) . . ?
C13 C14 C15 123.10(13) . . ?
C47 C42 C36 119.88(13) . . ?
C43 C42 C36 121.81(12) . . ?
C43 C42 C47 118.25(13) . . ?
C2 C15 C14 121.75(13) . . ?
C2 C15 C16 109.95(12) . . ?
C14 C15 C16 128.10(12) . . ?
C35 C30 C16 118.28(13) . . ?
C31 C30 C16 123.55(13) . . ?
C31 C30 C35 117.94(14) . . ?
C2 C1 C18 126.87(12) . . ?
C17 C1 C2 109.20(12) . . ?
C17 C1 C18 123.81(13) . . ?
C13 C12 C11 119.97(14) . . ?
C15 C16 C30 113.66(11) . . ?
C15 C16 C36 112.68(11) . . ?
C15 C16 C17 101.51(11) . . ?
C30 C16 C36 112.43(11) . . ?
C17 C16 C30 109.54(11) . . ?
C17 C16 C36 106.14(10) . . ?
C42 C36 C16 117.10(11) . . ?
C42 C36 C37 107.13(11) . . ?
C37 C36 C16 113.69(11) . . ?
C1 C17 C16 110.11(12) . . ?
C1 C17 C24 125.46(13) . . ?
C24 C17 C16 124.37(12) . . ?
C19 C18 C1 119.31(12) . . ?
C23 C18 C1 121.86(13) . . ?
C23 C18 C19 118.82(13) . . ?
C46 C47 C42 120.75(14) . . ?
C12 C13 C14 121.08(14) . . ?
C7 C6 C5 120.17(14) . . ?
O38 C37 C36 109.03(11) . . ?
O41 C37 O38 123.10(13) . . ?
O41 C37 C36 127.76(13) . . ?
C20 C19 C18 120.57(14) . . ?
C28 C29 C24 120.93(15) . . ?
C34 C35 C30 120.95(15) . . ?
C22 C21 C20 119.74(14) . . ?
C45 C46 C47 120.14(14) . . ?
C4 C5 C6 120.14(14) . . ?
C32 C31 C30 120.90(15) . . ?
C11 C10 C9 121.65(14) . . ?
C45 C44 C43 120.07(15) . . ?
C34 C33 C32 119.22(15) . . ?
C44 C45 C46 119.86(14) . . ?
C26 C25 C24 120.91(15) . . ?
C10 C11 C12 120.22(14) . . ?
C29 C24 C17 121.11(13) . . ?
C25 C24 C17 120.76(13) . . ?
C25 C24 C29 118.03(14) . . ?
C22 C23 C18 120.28(14) . . ?
C28 C27 C26 119.53(15) . . ?
C33 C34 C35 120.53(15) . . ?
C44 C43 C42 120.90(14) . . ?
C33 C32 C31 120.37(17) . . ?
C27 C28 C29 120.31(15) . . ?
C21 C22 C23 120.31(15) . . ?
C27 C26 C25 120.26(16) . . ?
O38 C39 C40 106.74(15) . . ?
C19 C20 C21 120.25(14) . . ?
C7 C8 C9 121.64(13) . . ?
C7 C8 C3 118.22(13) . . ?
C3 C8 C9 120.07(13) . . ?

_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 3.261
_oxdiff_exptl_absorpt_empirical_full_min 0.364
####################################################################### 
# 
# 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_tk01-151-f2-4
_database_code_depnum_ccdc_archive 'CCDC 2115591'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H26 O'
_chemical_formula_sum            'C41 H26 O'
_chemical_formula_weight         534.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H26 O1'
_chemical_oxdiff_usercomment     'TK01-151-f2-4 C41 H26 O1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.4122(3)
_cell_length_b                   11.1627(3)
_cell_length_c                   14.3485(3)
_cell_angle_alpha                103.578(2)
_cell_angle_beta                 103.147(2)
_cell_angle_gamma                112.391(3)
_cell_volume                     1402.62(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.0450
_cell_measurement_theta_min      4.5400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23396
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.517
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  46.00   0.50    0.50    --   42.80  77.00   0.00   58
  2  ω     52.00 111.00   0.50    0.50    --   42.80  77.00   0.00  118
  3  ω     89.00 114.00   0.50    2.00    --   76.50 118.00 -71.00   50
  4  ω     71.00 116.00   0.50    0.50    --   42.80 125.00-120.00   90
  5  ω     74.00 104.00   0.50    0.50    --   42.80 125.00-180.00   60
  6  ω     73.00 100.00   0.50    0.50    --   42.80 159.00  81.00   54
  7  ω     75.00 100.00   0.50    2.00    --   76.50 159.00  81.00   50
  8  ω     73.00 105.00   0.50    0.50    --   42.80 125.00 150.00   64
  9  ω    -56.00 -30.00   0.50    2.00    -- -106.00  37.00 -30.00   52
 10  ω    -61.00 -35.00   0.50    2.00    -- -106.00  19.00 -90.00   52
 11  ω    -63.00 -25.00   0.50    2.00    -- -106.00  19.00-150.00   76
 12  ω    -80.00 -54.00   0.50    2.00    -- -106.00  57.00 -60.00   52
 13  ω   -105.00 -80.00   0.50    2.00    -- -106.00 118.00 -71.00   50
 14  ω    -97.00 -32.00   0.50    2.00    -- -106.00 125.00-120.00  130
 15  ω    -68.00 -37.00   0.50    2.00    -- -106.00 125.00 -30.00   62
 16  ω    -71.00 -32.00   0.50    2.00    -- -106.00 125.00  60.00   78
 17  ω    -87.00 -50.00   0.50    2.00    -- -106.00  57.00 120.00   74
 18  ω   -107.00 -32.00   0.50    2.00    -- -106.00 125.00 150.00  150
 19  ω    -82.00 -43.00   0.50    0.50    --  -42.80 159.00  81.00   78
 20  ω   -113.00 -85.00   0.50    2.00    -- -106.00 159.00  81.00   56
 21  ω   -116.00 -33.00   0.50    2.00    -- -106.00 125.00  90.00  166
 22  ω    -87.00 -33.00   0.50    2.00    -- -106.00 129.00  26.18  108
 23  ω    -89.00 -63.00   0.50    2.00    -- -106.00 125.00   0.00   52
 24  ω   -107.00 -81.00   0.50    2.00    -- -106.00  77.00 -60.00   52
 25  ω   -103.00 -78.00   0.50    2.00    -- -106.00  77.00 -30.00   50
 26  ω   -104.00 -64.00   0.50    2.00    -- -106.00  37.00 -30.00   80
 27  ω   -101.00 -75.00   0.50    2.00    -- -106.00 -19.00 -30.00   52
 28  ω   -118.00 -92.00   0.50    2.00    -- -106.00  61.00 -24.74   52
 29  ω   -120.00 -87.00   0.50    2.00    -- -106.00  19.00 -90.00   66
 30  ω   -103.00 -78.00   0.50    2.00    -- -106.00  19.00-150.00   50
 31  ω   -103.00 -44.00   0.50    2.00    -- -106.00  77.00-180.00  118
 32  ω    -93.00  -5.00   0.50    0.50    --  -42.80 118.00 -71.00  176
 33  ω   -113.00 -80.00   0.50    2.00    -- -106.00 125.00 -60.00   66
 34  ω   -116.00 -90.00   0.50    2.00    -- -106.00 125.00 -30.00   52
 35  ω   -118.00 -93.00   0.50    2.00    -- -106.00 129.00  26.18   50
 36  ω   -113.00 -88.00   0.50    2.00    -- -106.00 125.00  60.00   50
 37  ω   -108.00 -38.00   0.50    2.00    -- -106.00  92.00  89.39  140
 38  ω   -121.00 -58.00   0.50    2.00    -- -106.00  57.00  90.00  126
 39  ω   -128.00 -29.00   0.50    2.00    -- -106.00  37.00  60.00  198
 40  ω    -78.00 -36.00   0.50    0.50    --  -42.80 -77.00  90.00   84
 41  ω   -106.00 -81.00   0.50    0.50    --  -42.80-159.00  48.00   50
 42  ω      7.00  73.00   0.50    0.50    --   42.80-118.00-158.00  132
 43  ω     35.00  60.00   0.50    2.00    --   76.50-118.00-158.00   50
 44  ω     68.00 115.00   0.50    0.50    --   42.80-159.00  48.00   94
 45  ω     59.00  84.00   0.50    2.00    --   76.50-159.00  48.00   50
 46  ω   -107.00 -82.00   0.50    2.00    -- -106.00-125.00-180.00   50
 47  ω   -135.00-110.00   0.50    2.00    -- -106.00 -57.00 -60.00   50
 48  ω   -139.00 -84.00   0.50    2.00    -- -106.00 -99.00 -90.00  110
 49  ω   -105.00 -79.00   0.50    2.00    -- -106.00-125.00 -30.00   52
 50  ω   -129.00-104.00   0.50    2.00    -- -106.00-159.00  48.00   50
 51  ω   -116.00 -82.00   0.50    0.50    --  -42.80 -77.00  90.00   68
 52  ω   -115.00 -86.00   0.50    0.50    --  -42.80-125.00 120.00   58
 53  ω   -161.00-108.00   0.50    2.00    -- -106.00 -37.00  60.00  106
 54  ω   -125.00 -89.00   0.50    2.00    -- -106.00  57.00 -60.00   72
 55  ω   -120.00 -95.00   0.50    2.00    -- -106.00  77.00 -90.00   50
 56  ω   -118.00 -70.00   0.50    2.00    -- -106.00  37.00-150.00   96
 57  ω   -106.00 -77.00   0.50    2.00    -- -106.00 -19.00-150.00   58
 58  ω   -157.00 -87.00   0.50    2.00    -- -106.00 -77.00-150.00  140
 59  ω   -170.00-113.00   0.50    2.00    -- -106.00-118.00-158.00  114
 60  ω   -160.00 -80.00   0.50    2.00    -- -106.00-125.00 -90.00  160
 61  ω   -161.00-109.00   0.50    2.00    -- -106.00 -37.00-180.00  104
 62  ω   -170.00-136.00   0.50    2.00    -- -106.00-125.00-120.00   68
 63  ω   -166.00-140.00   0.50    2.00    -- -106.00-125.00-150.00   52
 64  ω   -177.00-141.00   0.50    2.00    -- -106.00-125.00-180.00   72
 65  ω   -175.00-150.00   0.50    2.00    -- -106.00 -57.00 -90.00   50
 66  ω   -175.00 -95.00   0.50    2.00    -- -106.00 -19.00 -90.00  160
 67  ω   -165.00-140.00   0.50    2.00    -- -106.00 -99.00   0.00   50
 68  ω   -177.00-120.00   0.50    2.00    -- -106.00 -19.00 -30.00  114
 69  ω   -128.00-103.00   0.50    2.00    -- -106.00  90.00  74.82   50
 70  ω   -121.00 -96.00   0.50    2.00    -- -106.00 131.00-136.55   50
 71  ω   -108.00 -44.00   0.50    2.00    -- -106.00 125.00-180.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1056643000
_diffrn_orient_matrix_UB_12      0.0502578000
_diffrn_orient_matrix_UB_13      -0.0518955000
_diffrn_orient_matrix_UB_21      0.0053545000
_diffrn_orient_matrix_UB_22      -0.0680423000
_diffrn_orient_matrix_UB_23      -0.1047490000
_diffrn_orient_matrix_UB_31      -0.1343443000
_diffrn_orient_matrix_UB_32      -0.1355649000
_diffrn_orient_matrix_UB_33      -0.0163299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4510
_reflns_number_total             5623
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+0.0908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C34(H34), C40(H40), C31(H31), C29(H29), C23(H23), C37(H37),
 C33(H33), C25(H25), C16(H16), C27(H27), C24(H24), C32(H32), C41(H41), C28(H28),
  C12(H12), C39(H39), C38(H38), C22(H22), C14(H14), C15(H15), C18(H18),
 C21(H21), C13(H13), C20(H20), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O42 O 0.93392(12) 0.56454(11) 0.89518(8) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.85738(16) 0.57941(15) 0.82595(11) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.55924(16) 0.50214(15) 0.79710(11) 0.0215(3) Uani 1 1 d . . . . .
C36 C 0.74855(16) 0.87403(15) 0.82331(12) 0.0233(3) Uani 1 1 d . . . . .
C30 C 1.00060(16) 0.79837(15) 0.79689(11) 0.0232(3) Uani 1 1 d . . . . .
C6 C 0.62892(17) 0.64636(15) 0.84416(11) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.42645(17) 0.55841(16) 0.89348(11) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.59729(17) 0.42206(15) 0.72182(12) 0.0229(3) Uani 1 1 d . . . . .
C35 C 0.99205(17) 0.87721(15) 0.73498(12) 0.0252(3) Uani 1 1 d . . . . .
H35 H 0.904604 0.883027 0.710958 0.030 Uiso 1 1 calc R U . . .
C3 C 0.43033(17) 0.44414(16) 0.82886(12) 0.0236(3) Uani 1 1 d . . . . .
C11 C 0.47039(16) 0.29816(15) 0.63640(11) 0.0231(3) Uani 1 1 d . . . . .
C34 C 1.11314(18) 0.94684(16) 0.70912(12) 0.0278(3) Uani 1 1 d . . . . .
H34 H 1.106189 0.998991 0.668060 0.033 Uiso 1 1 calc R U . . .
C5 C 0.54399(16) 0.68415(16) 0.90542(12) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.75692(17) 0.74537(15) 0.83120(11) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.74139(16) 0.46213(15) 0.73053(11) 0.0223(3) Uani 1 1 d . . . . .
C17 C 0.79897(17) 0.40977(15) 0.65274(12) 0.0249(3) Uani 1 1 d . . . . .
C26 C 0.32199(17) 0.54667(16) 0.94176(12) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.87043(16) 0.71694(15) 0.82172(11) 0.0226(3) Uani 1 1 d . . . . .
C40 C 0.83705(18) 1.12282(16) 0.88001(13) 0.0284(3) Uani 1 1 d . . . . .
H40 H 0.904819 1.211107 0.926918 0.034 Uiso 1 1 calc R U . . .
C31 C 1.13330(17) 0.79072(16) 0.83103(13) 0.0275(3) Uani 1 1 d . . . . .
H31 H 1.140963 0.738335 0.871772 0.033 Uiso 1 1 calc R U . . .
C29 C 0.32692(18) 0.31301(16) 0.81326(12) 0.0271(3) Uani 1 1 d . . . . .
H29 H 0.327848 0.235362 0.772441 0.033 Uiso 1 1 calc R U . . .
C23 C 0.55788(17) 0.80587(16) 0.96974(12) 0.0264(3) Uani 1 1 d . . . . .
H23 H 0.634727 0.891208 0.980604 0.032 Uiso 1 1 calc R U . . .
C37 C 0.63214(17) 0.85855(16) 0.74323(12) 0.0264(3) Uani 1 1 d . . . . .
H37 H 0.561750 0.770133 0.697913 0.032 Uiso 1 1 calc R U . . .
C33 C 1.24428(18) 0.93899(16) 0.74420(13) 0.0296(4) Uani 1 1 d . . . . .
H33 H 1.325313 0.986130 0.727133 0.035 Uiso 1 1 calc R U . . .
C25 C 0.33753(18) 0.67365(17) 1.00619(12) 0.0284(3) Uani 1 1 d . . . . .
H25 H 0.270583 0.672878 1.039589 0.034 Uiso 1 1 calc R U . . .
C16 C 0.47312(17) 0.17083(16) 0.60543(12) 0.0257(3) Uani 1 1 d . . . . .
H16 H 0.557877 0.163834 0.635323 0.031 Uiso 1 1 calc R U . . .
C27 C 0.21406(18) 0.41070(17) 0.92218(13) 0.0295(4) Uani 1 1 d . . . . .
H27 H 0.140334 0.397350 0.950781 0.035 Uiso 1 1 calc R U . . .
C24 C 0.45225(18) 0.79751(17) 1.01873(13) 0.0290(3) Uani 1 1 d . . . . .
H24 H 0.460902 0.879347 1.061199 0.035 Uiso 1 1 calc R U . . .
C32 C 1.25372(18) 0.86052(17) 0.80476(14) 0.0312(4) Uani 1 1 d . . . . .
H32 H 1.341224 0.854486 0.828006 0.037 Uiso 1 1 calc R U . . .
C41 C 0.85062(18) 1.00714(16) 0.89156(13) 0.0282(3) Uani 1 1 d . . . . .
H41 H 0.928941 1.019089 0.945595 0.034 Uiso 1 1 calc R U . . .
C28 C 0.21825(18) 0.29795(17) 0.86063(13) 0.0306(4) Uani 1 1 d . . . . .
H28 H 0.147833 0.209220 0.849718 0.037 Uiso 1 1 calc R U . . .
C12 C 0.34344(18) 0.30646(17) 0.58845(12) 0.0289(3) Uani 1 1 d . . . . .
H12 H 0.340541 0.390767 0.606830 0.035 Uiso 1 1 calc R U . . .
C39 C 0.72229(19) 1.10592(16) 0.79845(13) 0.0292(4) Uani 1 1 d . . . . .
H39 H 0.714102 1.182943 0.789594 0.035 Uiso 1 1 calc R U . . .
C38 C 0.61969(19) 0.97367(17) 0.73009(13) 0.0302(4) Uani 1 1 d . . . . .
H38 H 0.542462 0.961992 0.675373 0.036 Uiso 1 1 calc R U . . .
C22 C 0.73568(19) 0.39083(17) 0.54972(13) 0.0302(4) Uani 1 1 d . . . . .
H22 H 0.653548 0.405936 0.529227 0.036 Uiso 1 1 calc R U . . .
C14 C 0.22386(19) 0.06391(18) 0.48436(13) 0.0344(4) Uani 1 1 d . . . . .
H14 H 0.141533 -0.013963 0.434360 0.041 Uiso 1 1 calc R U . . .
C15 C 0.35014(19) 0.05472(17) 0.53034(13) 0.0314(4) Uani 1 1 d . . . . .
H15 H 0.352768 -0.029629 0.510891 0.038 Uiso 1 1 calc R U . . .
C18 C 0.92304(19) 0.38777(17) 0.68211(14) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.967036 0.401041 0.750275 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7949(2) 0.34971(19) 0.47819(14) 0.0368(4) Uani 1 1 d . . . . .
H21 H 0.751920 0.336842 0.409965 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2211(2) 0.1900(2) 0.51342(14) 0.0355(4) Uani 1 1 d . . . . .
H13 H 0.136656 0.196765 0.482459 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9175(2) 0.32779(19) 0.50802(16) 0.0405(4) Uani 1 1 d . . . . .
H20 H 0.957311 0.300850 0.459975 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9811(2) 0.34597(19) 0.60947(16) 0.0390(4) Uani 1 1 d . . . . .
H19 H 1.062920 0.330196 0.629200 0.047 Uiso 1 1 calc R U . . .


_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
O42 C9 1.2114(19) . ?
C9 C10 1.500(2) . ?
C9 C8 1.506(2) . ?
C2 C6 1.397(2) . ?
C2 C1 1.461(2) . ?
C2 C3 1.478(2) . ?
C36 C7 1.500(2) . ?
C36 C37 1.390(2) . ?
C36 C41 1.392(2) . ?
C30 C35 1.401(2) . ?
C30 C8 1.491(2) . ?
C30 C31 1.399(2) . ?
C6 C5 1.482(2) . ?
C6 C7 1.456(2) . ?
C4 C3 1.410(2) . ?
C4 C5 1.407(2) . ?
C4 C26 1.399(2) . ?
C1 C11 1.495(2) . ?
C1 C10 1.358(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(2) . ?
C3 C29 1.374(2) . ?
C11 C16 1.399(2) . ?
C11 C12 1.392(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.387(2) . ?
C5 C23 1.385(2) . ?
C7 C8 1.362(2) . ?
C10 C17 1.487(2) . ?
C17 C22 1.403(2) . ?
C17 C18 1.396(2) . ?
C26 C25 1.425(2) . ?
C26 C27 1.415(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(2) . ?
C40 C39 1.386(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.424(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.420(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(2) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.389(2) . ?
C39 H39 0.9300 . ?
C39 C38 1.387(2) . ?
C38 H38 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.388(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C14 C13 1.384(3) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.394(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(3) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.385(3) . ?
C19 H19 0.9300 . ?

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
O42 C9 C10 123.82(13) . . ?
O42 C9 C8 124.92(14) . . ?
C10 C9 C8 111.19(12) . . ?
C6 C2 C1 126.36(13) . . ?
C6 C2 C3 108.21(13) . . ?
C1 C2 C3 125.19(13) . . ?
C37 C36 C7 117.83(13) . . ?
C37 C36 C41 118.59(14) . . ?
C41 C36 C7 123.58(14) . . ?
C35 C30 C8 121.85(14) . . ?
C31 C30 C35 118.30(14) . . ?
C31 C30 C8 119.75(13) . . ?
C2 C6 C5 108.26(13) . . ?
C2 C6 C7 126.83(13) . . ?
C7 C6 C5 124.80(13) . . ?
C5 C4 C3 111.06(13) . . ?
C26 C4 C3 123.97(14) . . ?
C26 C4 C5 124.93(15) . . ?
C2 C1 C11 116.47(13) . . ?
C10 C1 C2 120.27(14) . . ?
C10 C1 C11 123.26(14) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.59(15) . . ?
C34 C35 H35 119.7 . . ?
C4 C3 C2 106.30(13) . . ?
C29 C3 C2 135.29(15) . . ?
C29 C3 C4 118.33(14) . . ?
C16 C11 C1 121.51(14) . . ?
C12 C11 C1 119.96(14) . . ?
C12 C11 C16 118.48(14) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.39(15) . . ?
C33 C34 H34 119.8 . . ?
C4 C5 C6 106.15(13) . . ?
C23 C5 C6 135.96(14) . . ?
C23 C5 C4 117.83(14) . . ?
C6 C7 C36 114.99(13) . . ?
C8 C7 C36 123.76(13) . . ?
C8 C7 C6 121.16(14) . . ?
C1 C10 C9 117.20(13) . . ?
C1 C10 C17 127.47(14) . . ?
C17 C10 C9 115.17(13) . . ?
C22 C17 C10 120.40(14) . . ?
C18 C17 C10 120.55(15) . . ?
C18 C17 C22 118.91(15) . . ?
C4 C26 C25 116.04(14) . . ?
C4 C26 C27 116.64(15) . . ?
C27 C26 C25 127.32(14) . . ?
C30 C8 C9 114.54(12) . . ?
C7 C8 C9 116.91(13) . . ?
C7 C8 C30 128.23(14) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.84(15) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.74(15) . . ?
C32 C31 H31 119.6 . . ?
C3 C29 H29 120.5 . . ?
C3 C29 C28 118.90(15) . . ?
C28 C29 H29 120.5 . . ?
C5 C23 H23 120.7 . . ?
C5 C23 C24 118.57(14) . . ?
C24 C23 H23 120.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.80(15) . . ?
C38 C37 H37 119.6 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.56(15) . . ?
C32 C33 H33 120.2 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.65(14) . . ?
C24 C25 H25 120.2 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.52(15) . . ?
C15 C16 H16 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.97(14) . . ?
C28 C27 H27 120.0 . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 122.97(15) . . ?
C25 C24 H24 118.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.41(16) . . ?
C33 C32 H32 119.8 . . ?
C36 C41 C40 120.89(15) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.15(14) . . ?
C27 C28 H28 118.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.61(15) . . ?
C13 C12 H12 119.7 . . ?
C40 C39 H39 120.1 . . ?
C40 C39 C38 119.75(15) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.11(16) . . ?
C39 C38 H38 119.9 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.41(17) . . ?
C21 C22 H22 119.8 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.44(16) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.39(16) . . ?
C14 C15 H15 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.13(17) . . ?
C19 C18 H18 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.23(18) . . ?
C20 C21 H21 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.53(16) . . ?
C14 C13 H13 119.7 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.00(16) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.32(18) . . ?
C20 C19 H19 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O42 C9 C10 C1 105.52(18) . . . . ?
O42 C9 C10 C17 -78.60(18) . . . . ?
O42 C9 C8 C30 75.07(19) . . . . ?
O42 C9 C8 C7 -110.86(17) . . . . ?
C9 C10 C17 C22 -131.32(15) . . . . ?
C9 C10 C17 C18 44.28(19) . . . . ?
C2 C6 C5 C4 0.98(17) . . . . ?
C2 C6 C5 C23 177.91(18) . . . . ?
C2 C6 C7 C36 138.90(16) . . . . ?
C2 C6 C7 C8 -37.8(2) . . . . ?
C2 C1 C11 C16 -135.00(15) . . . . ?
C2 C1 C11 C12 42.47(19) . . . . ?
C2 C1 C10 C9 7.2(2) . . . . ?
C2 C1 C10 C17 -168.10(14) . . . . ?
C2 C3 C29 C28 177.95(17) . . . . ?
C36 C7 C8 C9 -176.75(13) . . . . ?
C36 C7 C8 C30 -3.6(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C30 C35 C34 C33 0.1(2) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C6 C2 C1 C11 -141.65(15) . . . . ?
C6 C2 C1 C10 37.5(2) . . . . ?
C6 C2 C3 C4 1.04(17) . . . . ?
C6 C2 C3 C29 -175.64(18) . . . . ?
C6 C5 C23 C24 -177.55(16) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C8 C30 172.77(14) . . . . ?
C4 C3 C29 C28 1.6(2) . . . . ?
C4 C5 C23 C24 -0.9(2) . . . . ?
C4 C26 C25 C24 -1.0(2) . . . . ?
C4 C26 C27 C28 1.9(2) . . . . ?
C1 C2 C6 C5 173.38(14) . . . . ?
C1 C2 C6 C7 -2.8(3) . . . . ?
C1 C2 C3 C4 -173.66(14) . . . . ?
C1 C2 C3 C29 9.7(3) . . . . ?
C1 C11 C16 C15 175.85(14) . . . . ?
C1 C11 C12 C13 -175.95(15) . . . . ?
C1 C10 C17 C22 44.1(2) . . . . ?
C1 C10 C17 C18 -140.34(17) . . . . ?
C35 C30 C8 C9 142.66(15) . . . . ?
C35 C30 C8 C7 -30.6(2) . . . . ?
C35 C30 C31 C32 0.5(2) . . . . ?
C35 C34 C33 C32 0.4(2) . . . . ?
C3 C2 C6 C5 -1.24(17) . . . . ?
C3 C2 C6 C7 -177.44(14) . . . . ?
C3 C2 C1 C11 32.1(2) . . . . ?
C3 C2 C1 C10 -148.78(15) . . . . ?
C3 C4 C5 C6 -0.32(17) . . . . ?
C3 C4 C5 C23 -177.91(14) . . . . ?
C3 C4 C26 C25 178.61(15) . . . . ?
C3 C4 C26 C27 -0.8(2) . . . . ?
C3 C29 C28 C27 -0.4(3) . . . . ?
C11 C1 C10 C9 -173.72(13) . . . . ?
C11 C1 C10 C17 11.0(2) . . . . ?
C11 C16 C15 C14 0.7(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C34 C33 C32 C31 -0.5(3) . . . . ?
C5 C6 C7 C36 -36.7(2) . . . . ?
C5 C6 C7 C8 146.61(15) . . . . ?
C5 C4 C3 C2 -0.42(17) . . . . ?
C5 C4 C3 C29 176.93(14) . . . . ?
C5 C4 C26 C25 1.0(2) . . . . ?
C5 C4 C26 C27 -178.40(15) . . . . ?
C5 C23 C24 C25 0.8(3) . . . . ?
C7 C36 C37 C38 -178.53(14) . . . . ?
C7 C36 C41 C40 179.85(14) . . . . ?
C7 C6 C5 C4 177.28(14) . . . . ?
C7 C6 C5 C23 -5.8(3) . . . . ?
C10 C9 C8 C30 -102.25(15) . . . . ?
C10 C9 C8 C7 71.83(17) . . . . ?
C10 C1 C11 C16 45.9(2) . . . . ?
C10 C1 C11 C12 -136.63(16) . . . . ?
C10 C17 C22 C21 176.24(15) . . . . ?
C10 C17 C18 C19 -176.48(15) . . . . ?
C17 C22 C21 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C26 C4 C3 C2 -178.35(14) . . . . ?
C26 C4 C3 C29 -1.0(2) . . . . ?
C26 C4 C5 C6 177.58(15) . . . . ?
C26 C4 C5 C23 0.0(2) . . . . ?
C26 C25 C24 C23 0.2(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C8 C9 C10 C1 -77.14(17) . . . . ?
C8 C9 C10 C17 98.75(15) . . . . ?
C8 C30 C35 C34 -176.94(14) . . . . ?
C8 C30 C31 C32 176.96(15) . . . . ?
C40 C39 C38 C37 -0.1(3) . . . . ?
C31 C30 C35 C34 -0.6(2) . . . . ?
C31 C30 C8 C9 -33.7(2) . . . . ?
C31 C30 C8 C7 153.06(16) . . . . ?
C37 C36 C7 C6 -60.20(19) . . . . ?
C37 C36 C7 C8 116.39(17) . . . . ?
C37 C36 C41 C40 -0.2(2) . . . . ?
C25 C26 C27 C28 -177.37(16) . . . . ?
C16 C11 C12 C13 1.6(2) . . . . ?
C27 C26 C25 C24 178.27(16) . . . . ?
C41 C36 C7 C6 119.80(16) . . . . ?
C41 C36 C7 C8 -63.6(2) . . . . ?
C41 C36 C37 C38 1.5(2) . . . . ?
C41 C40 C39 C38 1.4(2) . . . . ?
C12 C11 C16 C15 -1.6(2) . . . . ?
C39 C40 C41 C36 -1.3(3) . . . . ?
C22 C17 C18 C19 -0.8(2) . . . . ?
C22 C21 C20 C19 0.4(3) . . . . ?
C15 C14 C13 C12 -0.3(3) . . . . ?
C18 C17 C22 C21 0.6(2) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?

_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 3.746
_oxdiff_exptl_absorpt_empirical_full_min 0.291
####################################################################### 
# 
# 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_190519_tk01-120-1_thf
_database_code_depnum_ccdc_archive 'CCDC 2115590'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H76 Ni O P2, C4 H7 O, C4 H6 O'
_chemical_formula_sum            'C77 H89 Ni O3 P2'
_chemical_formula_weight         1183.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H76 O1 P2 Ni1'
_chemical_oxdiff_usercomment     '190519_TK01-120-1_THF C69 H76 O1 P2 Ni1'
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'
Ni Ni -3.0029 0.5091 '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'
P P 0.2955 0.4335 '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                   10.9952(2)
_cell_length_b                   14.1370(2)
_cell_length_c                   21.6909(3)
_cell_angle_alpha                104.7600(10)
_cell_angle_beta                 97.2130(10)
_cell_angle_gamma                100.5840(10)
_cell_volume                     3151.76(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19254
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3900
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.531
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.05    --   47.45  77.00 150.00  190
  2  ω    117.00 142.00   0.50    0.11    --   70.50  77.00  90.00   50
  3  ω     90.00 120.00   0.50    0.05    --   47.45 125.00   0.00   60
  4  ω     72.00  97.00   0.50    0.11    --   70.50 155.00 -69.00   50
  5  ω     61.00  86.00   0.50    0.05    --   47.45 155.00 -69.00   50
  6  ω     61.00 112.00   0.50    0.11    --   70.50  77.00  90.00  102
  7  ω     76.00 119.00   0.50    0.05    --   47.45 119.00 133.00   86
  8  ω     25.00  50.00   0.50    0.05    --   47.45-119.00  48.00   50
  9  ω     35.00  60.00   0.50    0.11    --   70.50-119.00  48.00   50
 10  ω     45.00  70.00   0.50    0.05    --   47.45-155.00-108.00   50
 11  ω     49.00 137.00   0.50    0.11    --   70.50-155.00-108.00  176
 12  ω    -62.00 -34.00   0.50    0.11    -- -106.00  37.00  90.00   56
 13  ω    -87.00 -33.00   0.50    0.05    --  -47.45 119.00 133.00  108
 14  ω   -112.00 -63.00   0.50    0.11    -- -106.00 119.00 133.00   98
 15  ω   -117.00 -33.00   0.50    0.11    -- -106.00 125.00 150.00  168
 16  ω   -121.00 -33.00   0.50    0.11    -- -106.00  57.00 150.00  176
 17  ω   -119.00 -72.00   0.50    0.11    -- -106.00  57.00   0.00   94
 18  ω   -117.00 -31.00   0.50    0.11    -- -106.00  19.00 -90.00  172
 19  ω   -113.00 -33.00   0.50    0.11    -- -106.00 125.00 -60.00  160
 20  ω    -77.00 -50.00   0.50    0.11    -- -106.00 155.00 -69.00   54
 21  ω   -105.00 -52.00   0.50    0.05    --  -47.45 155.00 -69.00  106
 22  ω   -109.00 -84.00   0.50    0.05    --  -47.45-155.00-108.00   50
 23  ω   -133.00-108.00   0.50    0.11    -- -106.00-155.00-108.00   50
 24  ω   -108.00 -71.00   0.50    0.11    -- -106.00-125.00 -60.00   74
 25  ω   -127.00-101.00   0.50    0.11    -- -106.00-119.00  48.00   52
 26  ω   -114.00 -74.00   0.50    0.05    --  -47.45-119.00  48.00   80
 27  ω   -119.00 -25.00   0.50    0.05    --  -47.45 -77.00  60.00  188
 28  ω   -120.00 -71.00   0.50    0.05    --  -47.45-125.00 150.00   98
 29  ω   -162.00-117.00   0.50    0.11    -- -106.00 -37.00 120.00   90
 30  ω   -172.00-110.00   0.50    0.11    -- -106.00 -37.00 150.00  124
 31  ω   -129.00 -41.00   0.50    0.11    -- -106.00  77.00 150.00  176
 32  ω   -129.00 -40.00   0.50    0.11    -- -106.00  77.00 -30.00  178
 33  ω   -131.00-102.00   0.50    0.11    -- -106.00 155.00 -69.00   58
 34  ω   -177.00-134.00   0.50    0.11    -- -106.00 -37.00 -60.00   86
 35  ω   -170.00 -92.00   0.50    0.11    -- -106.00 -77.00-120.00  156
 36  ω   -167.00-107.00   0.50    0.11    -- -106.00 -57.00  90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1368409000
_diffrn_orient_matrix_UB_12      0.0110851000
_diffrn_orient_matrix_UB_13      -0.0002593000
_diffrn_orient_matrix_UB_21      -0.0304252000
_diffrn_orient_matrix_UB_22      -0.0459343000
_diffrn_orient_matrix_UB_23      -0.0741489000
_diffrn_orient_matrix_UB_31      -0.0368298000
_diffrn_orient_matrix_UB_32      -0.1055589000
_diffrn_orient_matrix_UB_33      0.0089273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10291
_reflns_number_total             12709
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.126
_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)+(0.1406P)²+0.9919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C2(H2), C24(H24), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C29(H29A,H29B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C15(H15A,H15B), C7(H7A,H7B), C3(H3A,H3B), C14(H14A,H14B), C23(H23A,H23B),
 C6(H6A,H6B), C19(H19A,H19B), C25(H25A,H25B), C16(H16A,H16B), C4(H4A,H4B),
 C21(H21A,H21B), C28(H28A,H28B), C22(H22A,H22B), C5(H5A,H5B), C20(H20A,H20B),
 C27(H27A,H27B), C26(H26A,H26B), C75(H75A,H75B), C76(H76A,H76B), C81(H81A,H81B),
  C82(H82A,H82B), C77(H77A,H77B)
2.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C72(H72), C51(H51), C70(H70), C60(H60), C68(H68), C50(H50),
 C64(H64), C59(H59), C71(H71), C56(H56), C62(H62), C37(H37), C54(H54), C65(H65),
  C38(H38), C52(H52), C63(H63), C69(H69), C53(H53), C58(H58), C46(H46),
 C35(H35), C48(H48), C49(H49), C57(H57), C36(H36), C47(H47), C80(H80), C78(H78),
  C83(H83)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.56065(4) 0.45029(3) 0.21466(2) 0.02075(15) Uani 1 1 d . . . . .
P8 P 0.53452(6) 0.51984(5) 0.31123(3) 0.02245(18) Uani 1 1 d . . . . .
P11 P 0.58337(6) 0.59299(5) 0.19202(3) 0.02208(18) Uani 1 1 d . . . . .
O73 O 0.57256(18) 0.36648(13) 0.13775(9) 0.0230(4) Uani 1 1 d . . . . .
C44 C 0.4299(2) 0.22914(18) 0.15730(13) 0.0218(5) Uani 1 1 d . . . . .
C43 C 0.5539(3) 0.30556(18) 0.17570(13) 0.0229(5) Uani 1 1 d . . . . .
C67 C 0.3667(2) 0.21158(19) 0.08887(13) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.7427(3) 0.64400(19) 0.17937(13) 0.0237(5) Uani 1 1 d . . . . .
H12 H 0.746162 0.712835 0.174450 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4498(3) 0.19405(18) 0.26472(13) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.6297(3) 0.5040(2) 0.38335(14) 0.0251(6) Uani 1 1 d . . . . .
H2 H 0.599994 0.433055 0.384050 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6583(2) 0.25216(18) 0.18701(13) 0.0225(5) Uani 1 1 d . . . . .
C24 C 0.4773(3) 0.5974(2) 0.12040(13) 0.0251(6) Uani 1 1 d . . . . .
H24 H 0.491635 0.545613 0.082669 0.030 Uiso 1 1 calc R U . . .
C61 C 0.7327(3) 0.11655(19) 0.22570(14) 0.0244(6) Uani 1 1 d . . . . .
C40 C 0.5781(3) 0.20553(18) 0.27979(13) 0.0232(5) Uani 1 1 d . . . . .
C30 C 0.3857(2) 0.17427(18) 0.19599(13) 0.0228(5) Uani 1 1 d . . . . .
C66 C 0.6660(3) 0.0209(2) 0.22170(15) 0.0282(6) Uani 1 1 d . . . . .
H66 H 0.578467 0.009824 0.222537 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2782(3) 0.0836(2) 0.16934(14) 0.0261(6) Uani 1 1 d . . . . .
C55 C 0.7465(3) 0.24906(19) 0.14052(14) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.8418(3) 0.6514(2) 0.23843(14) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.825103 0.697824 0.277442 0.035 Uiso 1 1 calc R U . . .
H13B H 0.834125 0.584483 0.245848 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3388(3) 0.5657(2) 0.12593(15) 0.0292(6) Uani 1 1 d . . . . .
H29A H 0.325148 0.501670 0.137503 0.035 Uiso 1 1 calc R U . . .
H29B H 0.318304 0.617290 0.160919 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3751(3) 0.19364(19) 0.31530(14) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.5829(3) 0.65819(19) 0.32449(14) 0.0268(6) Uani 1 1 d . . . . .
H9A H 0.537338 0.692657 0.356698 0.032 Uiso 1 1 calc R U . . .
H9B H 0.674055 0.681141 0.342445 0.032 Uiso 1 1 calc R U . . .
C72 C 0.3030(3) 0.2809(2) 0.07282(14) 0.0285(6) Uani 1 1 d . . . . .
H72 H 0.301072 0.339561 0.105525 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3700(3) 0.4957(2) 0.32708(14) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.370385 0.460896 0.361857 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5674(3) 0.2135(2) 0.39515(14) 0.0287(6) Uani 1 1 d . . . . .
C51 C 0.2436(3) 0.1867(2) 0.30327(15) 0.0299(6) Uani 1 1 d . . . . .
H51 H 0.204545 0.187644 0.261869 0.036 Uiso 1 1 calc R U . . .
C70 C 0.2479(3) 0.1811(2) -0.03869(14) 0.0333(7) Uani 1 1 d . . . . .
H70 H 0.206496 0.170286 -0.081888 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8538(3) 0.3261(2) 0.15153(15) 0.0292(6) Uani 1 1 d . . . . .
H60 H 0.867232 0.383870 0.187619 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5554(3) 0.6874(2) 0.26150(14) 0.0278(6) Uani 1 1 d . . . . .
H10A H 0.610110 0.753568 0.265771 0.033 Uiso 1 1 calc R U . . .
H10B H 0.466794 0.693337 0.253865 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7720(3) 0.5774(2) 0.11749(14) 0.0279(6) Uani 1 1 d . . . . .
H17A H 0.760896 0.507518 0.120095 0.034 Uiso 1 1 calc R U . . .
H17B H 0.712086 0.577489 0.079426 0.034 Uiso 1 1 calc R U . . .
C68 C 0.3720(3) 0.1277(2) 0.04007(14) 0.0288(6) Uani 1 1 d . . . . .
H68 H 0.415620 0.079908 0.050098 0.035 Uiso 1 1 calc R U . . .
C50 C 0.1686(3) 0.0820(2) 0.12782(15) 0.0329(7) Uani 1 1 d . . . . .
H50 H 0.156169 0.142014 0.118561 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0031(3) 0.6220(2) 0.16701(15) 0.0308(6) Uani 1 1 d . . . . .
H15A H 1.088150 0.650305 0.160385 0.037 Uiso 1 1 calc R U . . .
H15B H 1.001953 0.554034 0.171778 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4311(3) 0.1983(2) 0.37913(14) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.7692(3) 0.5177(2) 0.37560(15) 0.0305(6) Uani 1 1 d . . . . .
H7A H 0.776640 0.465529 0.336883 0.037 Uiso 1 1 calc R U . . .
H7B H 0.797903 0.584026 0.368452 0.037 Uiso 1 1 calc R U . . .
C64 C 0.8520(3) -0.0444(2) 0.21517(15) 0.0315(6) Uani 1 1 d . . . . .
H64 H 0.892393 -0.099025 0.211402 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6599(2) 0.19742(18) 0.22992(13) 0.0229(5) Uani 1 1 d . . . . .
C59 C 0.9404(3) 0.3191(2) 0.11046(17) 0.0354(7) Uani 1 1 d . . . . .
H59 H 1.013317 0.371570 0.118918 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6160(3) 0.5721(2) 0.44811(14) 0.0299(6) Uani 1 1 d . . . . .
H3A H 0.637773 0.642952 0.447495 0.036 Uiso 1 1 calc R U . . .
H3B H 0.527208 0.556747 0.453729 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9753(3) 0.6888(2) 0.22889(15) 0.0303(6) Uani 1 1 d . . . . .
H14A H 1.035987 0.688990 0.266737 0.036 Uiso 1 1 calc R U . . .
H14B H 0.985866 0.758555 0.226096 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2426(3) 0.2658(2) 0.01011(15) 0.0335(7) Uani 1 1 d . . . . .
H71 H 0.197545 0.312967 0.000209 0.040 Uiso 1 1 calc R U . . .
C56 C 0.7274(3) 0.1673(2) 0.08561(15) 0.0305(6) Uani 1 1 d . . . . .
H56 H 0.653817 0.115187 0.076409 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8613(3) 0.1299(2) 0.22397(15) 0.0297(6) Uani 1 1 d . . . . .
H62 H 0.908941 0.194200 0.225968 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8307(3) 0.2466(2) 0.42476(16) 0.0385(7) Uani 1 1 d . . . . .
H37 H 0.919678 0.257196 0.434584 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6394(3) 0.21953(19) 0.34630(14) 0.0258(6) Uani 1 1 d . . . . .
C54 C 0.3533(3) 0.1885(2) 0.42552(15) 0.0367(7) Uani 1 1 d . . . . .
H54 H 0.390621 0.189202 0.467643 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2801(3) 0.4227(2) 0.26689(15) 0.0296(6) Uani 1 1 d . . . . .
H23A H 0.278304 0.453899 0.230853 0.036 Uiso 1 1 calc R U . . .
H23B H 0.311598 0.360762 0.253332 0.036 Uiso 1 1 calc R U . . .
C65 C 0.7251(3) -0.0586(2) 0.21651(16) 0.0322(7) Uani 1 1 d . . . . .
H65 H 0.677834 -0.123333 0.213865 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8546(3) 0.5107(2) 0.43505(16) 0.0354(7) Uani 1 1 d . . . . .
H6A H 0.835517 0.440923 0.437957 0.043 Uiso 1 1 calc R U . . .
H6B H 0.943504 0.527353 0.429817 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3177(3) 0.5895(2) 0.35150(16) 0.0336(7) Uani 1 1 d . . . . .
H19A H 0.371759 0.632501 0.392765 0.040 Uiso 1 1 calc R U . . .
H19B H 0.320929 0.628416 0.319480 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7718(3) 0.2399(2) 0.36348(16) 0.0328(7) Uani 1 1 d . . . . .
H38 H 0.821623 0.249232 0.331825 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1706(3) 0.1787(2) 0.34970(16) 0.0358(7) Uani 1 1 d . . . . .
H52 H 0.082595 0.173687 0.339872 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9199(3) 0.0502(2) 0.21937(15) 0.0310(6) Uani 1 1 d . . . . .
H63 H 1.007636 0.060730 0.219107 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4968(3) 0.6962(2) 0.10218(17) 0.0370(7) Uani 1 1 d . . . . .
H25A H 0.478582 0.749374 0.137029 0.044 Uiso 1 1 calc R U . . .
H25B H 0.585663 0.716927 0.097897 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9065(3) 0.6146(2) 0.10850(15) 0.0320(6) Uani 1 1 d . . . . .
H16A H 0.923638 0.568046 0.069706 0.038 Uiso 1 1 calc R U . . .
H16B H 0.914651 0.681493 0.100955 0.038 Uiso 1 1 calc R U . . .
C69 C 0.3137(3) 0.1134(2) -0.02356(15) 0.0349(7) Uani 1 1 d . . . . .
H69 H 0.319316 0.056575 -0.056747 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7002(3) 0.5590(2) 0.50538(15) 0.0326(7) Uani 1 1 d . . . . .
H4A H 0.689921 0.605127 0.546184 0.039 Uiso 1 1 calc R U . . .
H4B H 0.675415 0.489335 0.507974 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0958(3) 0.4895(2) 0.30215(16) 0.0347(7) Uani 1 1 d . . . . .
H21A H 0.010669 0.470654 0.312019 0.042 Uiso 1 1 calc R U . . .
H21B H 0.088783 0.521829 0.266774 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2520(3) 0.5527(2) 0.06231(15) 0.0340(7) Uani 1 1 d . . . . .
H28A H 0.163369 0.535234 0.067792 0.041 Uiso 1 1 calc R U . . .
H28B H 0.266988 0.496579 0.028316 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1468(3) 0.3957(2) 0.28026(17) 0.0361(7) Uani 1 1 d . . . . .
H22A H 0.091136 0.349643 0.240406 0.043 Uiso 1 1 calc R U . . .
H22B H 0.147480 0.360604 0.314332 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8374(3) 0.5812(2) 0.49721(16) 0.0355(7) Uani 1 1 d . . . . .
H5A H 0.862893 0.651545 0.496021 0.043 Uiso 1 1 calc R U . . .
H5B H 0.891665 0.572987 0.534612 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2257(3) 0.1779(2) 0.41117(16) 0.0385(7) Uani 1 1 d . . . . .
H53 H 0.175084 0.170136 0.442759 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1825(3) 0.5634(3) 0.36229(17) 0.0382(7) Uani 1 1 d . . . . .
H20A H 0.181108 0.533694 0.398981 0.046 Uiso 1 1 calc R U . . .
H20B H 0.150852 0.625569 0.374013 0.046 Uiso 1 1 calc R U . . .
C58 C 0.9218(3) 0.2366(2) 0.05747(16) 0.0351(7) Uani 1 1 d . . . . .
H58 H 0.982627 0.231583 0.030041 0.042 Uiso 1 1 calc R U . . .
C46 C 0.2898(3) -0.0051(2) 0.18402(15) 0.0315(6) Uani 1 1 d . . . . .
H46 H 0.362153 -0.005158 0.212971 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2738(3) 0.6483(3) 0.04070(18) 0.0428(8) Uani 1 1 d . . . . .
H27A H 0.222637 0.634992 -0.002809 0.051 Uiso 1 1 calc R U . . .
H27B H 0.245829 0.701447 0.071180 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6303(3) 0.2225(2) 0.45810(16) 0.0394(8) Uani 1 1 d . . . . .
H35 H 0.582403 0.217931 0.491187 0.047 Uiso 1 1 calc R U . . .
C48 C 0.0928(3) -0.0941(2) 0.11430(16) 0.0417(8) Uani 1 1 d . . . . .
H48 H 0.031090 -0.154633 0.094700 0.050 Uiso 1 1 calc R U . . .
C49 C 0.0780(3) -0.0068(3) 0.10009(16) 0.0430(8) Uani 1 1 d . . . . .
H49 H 0.005352 -0.007266 0.071139 0.052 Uiso 1 1 calc R U . . .
O74 O 0.1234(4) 0.1627(3) 0.5574(2) 0.0898(12) Uani 1 1 d . . . . .
C57 C 0.8139(3) 0.1607(2) 0.04413(16) 0.0368(7) Uani 1 1 d . . . . .
H57 H 0.799416 0.104661 0.006841 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4108(3) 0.6846(3) 0.03831(18) 0.0452(9) Uani 1 1 d . . . . .
H26A H 0.422459 0.750029 0.028586 0.054 Uiso 1 1 calc R U . . .
H26B H 0.434938 0.636202 0.002837 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7584(4) 0.2375(3) 0.47251(16) 0.0436(8) Uani 1 1 d . . . . .
H36 H 0.798192 0.241882 0.514935 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1984(3) -0.0934(2) 0.15748(17) 0.0400(8) Uani 1 1 d . . . . .
H47 H 0.207692 -0.152833 0.168622 0.048 Uiso 1 1 calc R U . . .
O79 O 0.3912(4) 0.8743(3) 0.2950(2) 0.0909(12) Uani 1 1 d . . . . .
C75 C 0.0162(5) 0.1530(4) 0.5859(2) 0.0629(11) Uani 1 1 d . . . . .
H75A H -0.060429 0.126924 0.551908 0.075 Uiso 1 1 calc R U . . .
H75B H 0.011208 0.219271 0.613517 0.075 Uiso 1 1 calc R U . . .
C80 C 0.4880(6) 0.9360(3) 0.3392(3) 0.0767(15) Uani 1 1 d . . . . .
H80 H 0.558501 0.975607 0.329353 0.092 Uiso 1 1 calc R U . . .
C76 C 0.0254(5) 0.0818(4) 0.6260(3) 0.0731(13) Uani 1 1 d . . . . .
H76A H 0.058551 0.118965 0.672133 0.088 Uiso 1 1 calc R U . . .
H76B H -0.058109 0.038263 0.622644 0.088 Uiso 1 1 calc R U . . .
C81 C 0.4702(5) 0.9341(4) 0.4054(3) 0.0725(13) Uani 1 1 d . . . . .
H81A H 0.500380 1.001585 0.436815 0.087 Uiso 1 1 calc R U . . .
H81B H 0.513823 0.886359 0.420284 0.087 Uiso 1 1 calc R U . . .
C78 C 0.1921(5) 0.0924(4) 0.5667(3) 0.0818(16) Uani 1 1 d . . . . .
H78 H 0.272094 0.088022 0.555444 0.098 Uiso 1 1 calc R U . . .
C83 C 0.2885(5) 0.8903(5) 0.3239(3) 0.0789(15) Uani 1 1 d . . . . .
H83 H 0.210166 0.895758 0.302686 0.095 Uiso 1 1 calc R U . . .
C82 C 0.3223(6) 0.8975(6) 0.3954(3) 0.095(2) Uani 1 1 d . . . . .
H82A H 0.297395 0.831682 0.403825 0.114 Uiso 1 1 calc R U . . .
H82B H 0.284303 0.947244 0.422907 0.114 Uiso 1 1 calc R U . . .
C77 C 0.1122(7) 0.0219(5) 0.5992(3) 0.0913(19) Uani 1 1 d . . . . .
H77A H 0.066029 -0.041704 0.566914 0.110 Uiso 1 1 calc R U . . .
H77B H 0.166020 0.006571 0.633875 0.110 Uiso 1 1 calc R U . . .


_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
Ni1 P8 2.1545(8) . ?
Ni1 P11 2.1735(7) . ?
Ni1 O73 1.8191(19) . ?
Ni1 C43 1.988(3) . ?
P8 C2 1.857(3) . ?
P8 C9 1.866(3) . ?
P8 C18 1.870(3) . ?
P11 C12 1.849(3) . ?
P11 C24 1.843(3) . ?
P11 C10 1.841(3) . ?
O73 C43 1.342(3) . ?
C44 C43 1.513(3) . ?
C44 C67 1.496(4) . ?
C44 C30 1.356(4) . ?
C43 C42 1.513(4) . ?
C67 C72 1.391(4) . ?
C67 C68 1.389(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.542(4) . ?
C12 C17 1.539(4) . ?
C31 C40 1.378(4) . ?
C31 C30 1.499(4) . ?
C31 C32 1.451(4) . ?
C2 H2 1.0000 . ?
C2 C7 1.547(4) . ?
C2 C3 1.530(4) . ?
C42 C55 1.483(4) . ?
C42 C41 1.354(4) . ?
C24 H24 1.0000 . ?
C24 C29 1.536(4) . ?
C24 C25 1.532(4) . ?
C61 C66 1.391(4) . ?
C61 C41 1.503(4) . ?
C61 C62 1.398(4) . ?
C40 C41 1.487(4) . ?
C40 C39 1.461(4) . ?
C30 C45 1.506(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.385(4) . ?
C45 C50 1.404(4) . ?
C45 C46 1.394(4) . ?
C55 C60 1.400(4) . ?
C55 C56 1.395(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.525(4) . ?
C32 C51 1.417(4) . ?
C32 C33 1.423(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.536(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.382(4) . ?
C18 H18 1.0000 . ?
C18 C23 1.536(4) . ?
C18 C19 1.539(4) . ?
C34 C33 1.458(4) . ?
C34 C39 1.410(4) . ?
C34 C35 1.415(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.397(5) . ?
C70 C69 1.379(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.383(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.530(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.391(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.533(4) . ?
C15 C16 1.518(4) . ?
C33 C54 1.416(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.533(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(4) . ?
C64 C63 1.381(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.375(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C71 H71 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.389(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(4) . ?
C37 C36 1.399(5) . ?
C39 C38 1.414(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.371(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.528(4) . ?
C65 H65 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.515(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(4) . ?
C38 H38 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.397(5) . ?
C63 H63 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C69 H69 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(4) . ?
C21 C20 1.526(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C53 H53 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C57 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.511(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(5) . ?
C48 C47 1.394(5) . ?
C49 H49 0.9500 . ?
O74 C75 1.399(6) . ?
O74 C78 1.392(7) . ?
C57 H57 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C36 H36 0.9500 . ?
C47 H47 0.9500 . ?
O79 C80 1.337(7) . ?
O79 C83 1.386(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.498(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.481(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.467(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.583(8) . ?
C78 H78 0.9500 . ?
C78 C77 1.567(9) . ?
C83 H83 0.9500 . ?
C83 C82 1.521(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?

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
P8 Ni1 P11 91.13(3) . . ?
O73 Ni1 P8 167.59(6) . . ?
O73 Ni1 P11 101.12(6) . . ?
O73 Ni1 C43 40.96(10) . . ?
C43 Ni1 P8 126.74(8) . . ?
C43 Ni1 P11 142.08(8) . . ?
C2 P8 Ni1 121.06(10) . . ?
C2 P8 C9 101.52(12) . . ?
C2 P8 C18 103.67(13) . . ?
C9 P8 Ni1 106.40(10) . . ?
C9 P8 C18 105.82(13) . . ?
C18 P8 Ni1 116.49(9) . . ?
C12 P11 Ni1 114.91(9) . . ?
C24 P11 Ni1 116.86(9) . . ?
C24 P11 C12 104.35(13) . . ?
C10 P11 Ni1 108.27(9) . . ?
C10 P11 C12 105.39(13) . . ?
C10 P11 C24 106.16(13) . . ?
C43 O73 Ni1 76.31(14) . . ?
C67 C44 C43 113.0(2) . . ?
C30 C44 C43 124.0(2) . . ?
C30 C44 C67 122.7(2) . . ?
O73 C43 Ni1 62.73(12) . . ?
O73 C43 C44 116.1(2) . . ?
O73 C43 C42 115.4(2) . . ?
C44 C43 Ni1 120.62(19) . . ?
C42 C43 Ni1 125.88(17) . . ?
C42 C43 C44 108.3(2) . . ?
C72 C67 C44 120.0(2) . . ?
C68 C67 C44 121.3(2) . . ?
C68 C67 C72 118.7(3) . . ?
P11 C12 H12 108.7 . . ?
C13 C12 P11 110.15(19) . . ?
C13 C12 H12 108.7 . . ?
C17 C12 P11 110.61(17) . . ?
C17 C12 H12 108.7 . . ?
C17 C12 C13 109.9(2) . . ?
C40 C31 C30 120.7(2) . . ?
C40 C31 C32 119.4(2) . . ?
C32 C31 C30 119.7(2) . . ?
P8 C2 H2 107.2 . . ?
C7 C2 P8 109.48(19) . . ?
C7 C2 H2 107.2 . . ?
C3 C2 P8 114.41(19) . . ?
C3 C2 H2 107.2 . . ?
C3 C2 C7 111.0(2) . . ?
C55 C42 C43 115.5(2) . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 C55 121.5(2) . . ?
P11 C24 H24 106.3 . . ?
C29 C24 P11 111.21(19) . . ?
C29 C24 H24 106.3 . . ?
C25 C24 P11 117.2(2) . . ?
C25 C24 H24 106.3 . . ?
C25 C24 C29 108.8(2) . . ?
C66 C61 C41 117.2(3) . . ?
C66 C61 C62 117.9(3) . . ?
C62 C61 C41 124.9(2) . . ?
C31 C40 C41 122.8(2) . . ?
C31 C40 C39 120.5(3) . . ?
C39 C40 C41 116.5(2) . . ?
C44 C30 C31 121.7(2) . . ?
C44 C30 C45 120.9(2) . . ?
C31 C30 C45 117.0(2) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.1(3) . . ?
C65 C66 H66 119.4 . . ?
C50 C45 C30 123.6(3) . . ?
C46 C45 C30 118.6(3) . . ?
C46 C45 C50 117.7(3) . . ?
C60 C55 C42 121.2(2) . . ?
C56 C55 C42 120.9(2) . . ?
C56 C55 C60 117.9(3) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.0(2) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C24 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C24 111.0(2) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C51 C32 C31 121.8(3) . . ?
C51 C32 C33 117.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
P8 C9 H9A 109.2 . . ?
P8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 P8 112.03(18) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C67 C72 H72 119.4 . . ?
C71 C72 C67 121.1(3) . . ?
C71 C72 H72 119.4 . . ?
P8 C18 H18 106.7 . . ?
C23 C18 P8 110.6(2) . . ?
C23 C18 H18 106.7 . . ?
C23 C18 C19 109.9(2) . . ?
C19 C18 P8 115.7(2) . . ?
C19 C18 H18 106.7 . . ?
C39 C34 C33 119.0(3) . . ?
C39 C34 C35 118.7(3) . . ?
C35 C34 C33 122.3(3) . . ?
C32 C51 H51 118.9 . . ?
C52 C51 C32 122.1(3) . . ?
C52 C51 H51 118.9 . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(3) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.8(3) . . ?
C59 C60 H60 119.6 . . ?
P11 C10 H10A 109.5 . . ?
P11 C10 H10B 109.5 . . ?
C9 C10 P11 110.86(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 C12 111.4(2) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(3) . . ?
C69 C68 H68 119.8 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 C14 110.8(2) . . ?
C32 C33 C34 119.0(3) . . ?
C54 C33 C32 119.3(3) . . ?
C54 C33 C34 121.7(3) . . ?
C2 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 C2 112.4(3) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C65 C64 H64 120.4 . . ?
C65 C64 C63 119.2(3) . . ?
C63 C64 H64 120.4 . . ?
C42 C41 C61 122.4(3) . . ?
C42 C41 C40 121.8(2) . . ?
C40 C41 C61 115.4(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H59 119.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.1(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C13 C14 C15 111.1(2) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C72 C71 C70 119.8(3) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(3) . . ?
C57 C56 H56 119.4 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C34 C39 C40 120.6(3) . . ?
C34 C39 C38 118.3(3) . . ?
C38 C39 C40 121.1(3) . . ?
C33 C54 H54 119.2 . . ?
C53 C54 C33 121.7(3) . . ?
C53 C54 H54 119.2 . . ?
C18 C23 H23A 109.3 . . ?
C18 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C18 111.5(3) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C66 C65 H65 119.8 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.8 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 C7 111.8(3) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.5(3) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.8(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.9(3) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C22 C21 C20 110.4(3) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C29 C28 C27 111.5(2) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 C23 110.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C6 C5 C4 110.2(2) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 C19 112.0(3) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 119.9(3) . . ?
C57 C58 H58 120.0 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 C28 111.7(3) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49 119.7 . . ?
C78 O74 C75 110.8(4) . . ?
C56 C57 C58 119.6(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 C25 112.1(3) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C46 C47 C48 119.3(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C80 O79 C83 102.8(4) . . ?
O74 C75 H75A 110.1 . . ?
O74 C75 H75B 110.1 . . ?
O74 C75 C76 108.1(4) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
O79 C80 H80 124.7 . . ?
O79 C80 C81 110.7(5) . . ?
C81 C80 H80 124.7 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 C75 105.2(5) . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C80 C81 H81A 111.5 . . ?
C80 C81 H81B 111.5 . . ?
C80 C81 C82 101.6(5) . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 H81A 111.5 . . ?
C82 C81 H81B 111.5 . . ?
O74 C78 H78 126.6 . . ?
O74 C78 C77 106.8(4) . . ?
C77 C78 H78 126.6 . . ?
O79 C83 H83 125.8 . . ?
O79 C83 C82 108.4(5) . . ?
C82 C83 H83 125.8 . . ?
C81 C82 H82A 111.9 . . ?
C81 C82 H82B 111.9 . . ?
C83 C82 C81 99.4(4) . . ?
C83 C82 H82A 111.9 . . ?
C83 C82 H82B 111.9 . . ?
H82A C82 H82B 109.6 . . ?
C76 C77 C78 102.8(5) . . ?
C76 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P8 C2 C7 44.7(2) . . . . ?
Ni1 P8 C2 C3 169.99(16) . . . . ?
Ni1 P8 C9 C10 32.2(2) . . . . ?
Ni1 P8 C18 C23 3.2(2) . . . . ?
Ni1 P8 C18 C19 -122.6(2) . . . . ?
Ni1 P11 C12 C13 -54.5(2) . . . . ?
Ni1 P11 C12 C17 67.3(2) . . . . ?
Ni1 P11 C24 C29 56.8(2) . . . . ?
Ni1 P11 C24 C25 -177.2(2) . . . . ?
Ni1 P11 C10 C9 25.5(2) . . . . ?
Ni1 O73 C43 C44 112.7(2) . . . . ?
Ni1 O73 C43 C42 -119.0(2) . . . . ?
Ni1 C43 C42 C55 -91.3(3) . . . . ?
Ni1 C43 C42 C41 98.7(3) . . . . ?
P8 Ni1 O73 C43 -8.8(4) . . . . ?
P8 C2 C7 C6 177.2(2) . . . . ?
P8 C2 C3 C4 -177.6(2) . . . . ?
P8 C9 C10 P11 -36.9(3) . . . . ?
P8 C18 C23 C22 175.8(2) . . . . ?
P8 C18 C19 C20 179.1(2) . . . . ?
P11 Ni1 O73 C43 -179.54(13) . . . . ?
P11 C12 C13 C14 177.46(19) . . . . ?
P11 C12 C17 C16 -176.38(19) . . . . ?
P11 C24 C29 C28 -170.6(2) . . . . ?
P11 C24 C25 C26 174.4(3) . . . . ?
O73 C43 C42 C55 -17.7(3) . . . . ?
O73 C43 C42 C41 172.3(2) . . . . ?
C44 C43 C42 C55 114.4(2) . . . . ?
C44 C43 C42 C41 -55.6(3) . . . . ?
C44 C67 C72 C71 -179.2(3) . . . . ?
C44 C67 C68 C69 -179.2(3) . . . . ?
C44 C30 C45 C50 -44.7(4) . . . . ?
C44 C30 C45 C46 132.2(3) . . . . ?
C43 C44 C67 C72 -77.6(3) . . . . ?
C43 C44 C67 C68 101.2(3) . . . . ?
C43 C44 C30 C31 7.7(4) . . . . ?
C43 C44 C30 C45 -165.6(3) . . . . ?
C43 C42 C55 C60 88.6(3) . . . . ?
C43 C42 C55 C56 -93.8(3) . . . . ?
C43 C42 C41 C61 157.9(2) . . . . ?
C43 C42 C41 C40 -15.0(4) . . . . ?
C67 C44 C43 Ni1 91.0(3) . . . . ?
C67 C44 C43 O73 18.6(3) . . . . ?
C67 C44 C43 C42 -113.1(2) . . . . ?
C67 C44 C30 C31 -179.2(2) . . . . ?
C67 C44 C30 C45 7.4(4) . . . . ?
C67 C72 C71 C70 -1.8(5) . . . . ?
C67 C68 C69 C70 -1.3(5) . . . . ?
C12 P11 C24 C29 -175.11(19) . . . . ?
C12 P11 C24 C25 -49.1(3) . . . . ?
C12 P11 C10 C9 -97.9(2) . . . . ?
C12 C13 C14 C15 -56.1(3) . . . . ?
C12 C17 C16 C15 55.8(3) . . . . ?
C31 C40 C41 C42 53.2(3) . . . . ?
C31 C40 C41 C61 -120.1(3) . . . . ?
C31 C40 C39 C34 5.1(4) . . . . ?
C31 C40 C39 C38 -174.6(2) . . . . ?
C31 C30 C45 C50 141.7(3) . . . . ?
C31 C30 C45 C46 -41.4(4) . . . . ?
C31 C32 C51 C52 175.0(3) . . . . ?
C31 C32 C33 C34 6.0(4) . . . . ?
C31 C32 C33 C54 -174.3(2) . . . . ?
C2 P8 C9 C10 159.7(2) . . . . ?
C2 P8 C18 C23 -132.4(2) . . . . ?
C2 P8 C18 C19 101.8(2) . . . . ?
C2 C7 C6 C5 -52.7(3) . . . . ?
C2 C3 C4 C5 58.2(3) . . . . ?
C42 C55 C60 C59 175.1(3) . . . . ?
C42 C55 C56 C57 -175.7(3) . . . . ?
C24 P11 C12 C13 176.25(18) . . . . ?
C24 P11 C12 C17 -62.0(2) . . . . ?
C24 P11 C10 C9 151.75(19) . . . . ?
C24 C29 C28 C27 -56.5(4) . . . . ?
C24 C25 C26 C27 56.5(4) . . . . ?
C61 C66 C65 C64 0.0(5) . . . . ?
C61 C62 C63 C64 1.2(5) . . . . ?
C40 C31 C30 C44 -47.5(4) . . . . ?
C40 C31 C30 C45 126.0(3) . . . . ?
C40 C31 C32 C51 177.1(2) . . . . ?
C40 C31 C32 C33 -4.2(4) . . . . ?
C40 C39 C38 C37 -175.5(3) . . . . ?
C30 C44 C43 Ni1 -95.4(3) . . . . ?
C30 C44 C43 O73 -167.7(3) . . . . ?
C30 C44 C43 C42 60.6(3) . . . . ?
C30 C44 C67 C72 108.7(3) . . . . ?
C30 C44 C67 C68 -72.5(4) . . . . ?
C30 C31 C40 C41 -1.1(4) . . . . ?
C30 C31 C40 C39 -176.8(2) . . . . ?
C30 C31 C32 C51 -7.5(4) . . . . ?
C30 C31 C32 C33 171.2(2) . . . . ?
C30 C45 C50 C49 174.0(3) . . . . ?
C30 C45 C46 C47 -175.4(3) . . . . ?
C66 C61 C41 C42 -123.5(3) . . . . ?
C66 C61 C41 C40 49.8(3) . . . . ?
C66 C61 C62 C63 -0.9(4) . . . . ?
C45 C50 C49 C48 1.7(5) . . . . ?
C45 C46 C47 C48 0.8(5) . . . . ?
C55 C42 C41 C61 -11.5(4) . . . . ?
C55 C42 C41 C40 175.6(2) . . . . ?
C55 C60 C59 C58 0.8(5) . . . . ?
C55 C56 C57 C58 0.2(5) . . . . ?
C13 C12 C17 C16 -54.5(3) . . . . ?
C29 C24 C25 C26 -58.4(4) . . . . ?
C29 C28 C27 C26 53.0(4) . . . . ?
C32 C31 C40 C41 174.2(2) . . . . ?
C32 C31 C40 C39 -1.4(4) . . . . ?
C32 C31 C30 C44 137.1(3) . . . . ?
C32 C31 C30 C45 -49.3(3) . . . . ?
C32 C51 C52 C53 0.5(5) . . . . ?
C32 C33 C54 C53 -2.2(4) . . . . ?
C9 P8 C2 C7 -72.6(2) . . . . ?
C9 P8 C2 C3 52.7(2) . . . . ?
C9 P8 C18 C23 121.2(2) . . . . ?
C9 P8 C18 C19 -4.6(2) . . . . ?
C72 C67 C68 C69 -0.5(4) . . . . ?
C18 P8 C2 C7 177.73(19) . . . . ?
C18 P8 C2 C3 -57.0(2) . . . . ?
C18 P8 C9 C10 -92.4(2) . . . . ?
C18 C23 C22 C21 58.2(3) . . . . ?
C18 C19 C20 C21 -53.7(4) . . . . ?
C34 C33 C54 C53 177.5(3) . . . . ?
C34 C39 C38 C37 4.8(4) . . . . ?
C34 C35 C36 C37 1.4(5) . . . . ?
C51 C32 C33 C34 -175.2(2) . . . . ?
C51 C32 C33 C54 4.6(4) . . . . ?
C51 C52 C53 C54 2.1(5) . . . . ?
C60 C55 C56 C57 2.0(4) . . . . ?
C60 C59 C58 C57 1.4(5) . . . . ?
C10 P11 C12 C13 64.6(2) . . . . ?
C10 P11 C12 C17 -173.63(19) . . . . ?
C10 P11 C24 C29 -64.1(2) . . . . ?
C10 P11 C24 C25 62.0(3) . . . . ?
C17 C12 C13 C14 55.3(3) . . . . ?
C68 C67 C72 C71 2.0(4) . . . . ?
C50 C45 C46 C47 1.7(5) . . . . ?
C33 C32 C51 C52 -3.8(4) . . . . ?
C33 C34 C39 C40 -3.2(4) . . . . ?
C33 C34 C39 C38 176.5(2) . . . . ?
C33 C34 C35 C36 -179.5(3) . . . . ?
C33 C54 C53 C52 -1.2(5) . . . . ?
C7 C2 C3 C4 -53.1(3) . . . . ?
C7 C6 C5 C4 57.3(3) . . . . ?
C41 C42 C55 C60 -101.4(3) . . . . ?
C41 C42 C55 C56 76.3(3) . . . . ?
C41 C61 C66 C65 178.9(3) . . . . ?
C41 C61 C62 C63 -179.3(3) . . . . ?
C41 C40 C39 C34 -170.8(2) . . . . ?
C41 C40 C39 C38 9.5(3) . . . . ?
C59 C58 C57 C56 -1.9(5) . . . . ?
C3 C2 C7 C6 49.9(3) . . . . ?
C3 C4 C5 C6 -59.6(3) . . . . ?
C14 C15 C16 C17 -55.6(3) . . . . ?
C71 C70 C69 C68 1.5(5) . . . . ?
C56 C55 C60 C59 -2.5(4) . . . . ?
C62 C61 C66 C65 0.3(4) . . . . ?
C62 C61 C41 C42 54.9(4) . . . . ?
C62 C61 C41 C40 -131.8(3) . . . . ?
C39 C40 C41 C42 -131.0(3) . . . . ?
C39 C40 C41 C61 55.7(3) . . . . ?
C39 C34 C33 C32 -2.3(4) . . . . ?
C39 C34 C33 C54 178.0(3) . . . . ?
C39 C34 C35 C36 0.5(5) . . . . ?
C23 C18 C19 C20 53.0(3) . . . . ?
C65 C64 C63 C62 -0.9(5) . . . . ?
C19 C18 C23 C22 -55.2(3) . . . . ?
C38 C37 C36 C35 -0.2(5) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C25 C24 C29 C28 58.8(3) . . . . ?
C16 C15 C14 C13 55.5(3) . . . . ?
C69 C70 C71 C72 0.0(5) . . . . ?
C28 C27 C26 C25 -53.1(4) . . . . ?
C22 C21 C20 C19 55.1(4) . . . . ?
C20 C21 C22 C23 -57.2(4) . . . . ?
C46 C45 C50 C49 -3.0(5) . . . . ?
C35 C34 C33 C32 177.7(3) . . . . ?
C35 C34 C33 C54 -2.0(4) . . . . ?
C35 C34 C39 C40 176.8(2) . . . . ?
C35 C34 C39 C38 -3.5(4) . . . . ?
C49 C48 C47 C46 -2.2(5) . . . . ?
O74 C75 C76 C77 -22.2(6) . . . . ?
O74 C78 C77 C76 -19.5(6) . . . . ?
C36 C37 C38 C39 -3.0(5) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
O79 C80 C81 C82 -23.5(6) . . . . ?
O79 C83 C82 C81 25.7(6) . . . . ?
C75 O74 C78 C77 6.3(6) . . . . ?
C75 C76 C77 C78 24.4(6) . . . . ?
C80 O79 C83 C82 -41.4(6) . . . . ?
C80 C81 C82 C83 -1.9(6) . . . . ?
C78 O74 C75 C76 9.5(6) . . . . ?
C83 O79 C80 C81 40.7(6) . . . . ?

_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 2.634
_oxdiff_exptl_absorpt_empirical_full_min 0.355
_chemical_properties_physical    Oxygen-sensitive
####################################################################### 
# 
# 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_190519_tk01-120-1_toluene
_database_code_depnum_ccdc_archive 'CCDC 2115592'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C69 H76 Ni O P2)'
_chemical_formula_sum            'C138 H152 Ni2 O2 P4'
_chemical_formula_weight         2083.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H76 O1 P2 Ni1'
_chemical_oxdiff_usercomment     
'190519_TK01-120-1_Toluene_yellow C69 H76 O1 P2 Ni1'
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'
Ni Ni -3.0029 0.5091 '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'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.7405(2)
_cell_length_b                   13.53070(10)
_cell_length_c                   24.6084(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.0390(10)
_cell_angle_gamma                90
_cell_volume                     10849.75(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49740
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3760
_cell_measurement_theta_min      3.6840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            88681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.590
_diffrn_reflns_theta_min         3.537
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9644
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -9.00   0.50    0.15    --  -47.45 118.00 168.00  166
  2  ω    -64.00 -33.00   0.50    0.61    -- -106.00  37.00  60.00   62
  3  ω   -112.00 -40.00   0.50    0.61    -- -106.00 118.00 168.00  144
  4  ω   -112.00 -87.00   0.50    0.61    -- -106.00  37.00  60.00   50
  5  ω   -118.00 -35.00   0.50    0.15    --  -47.45 -37.00 -30.00  166
  6  ω    -61.00 -33.00   0.50    0.61    -- -106.00  57.00-150.00   56
  7  ω    -60.00 -34.00   0.50    0.61    -- -106.00 125.00-120.00   52
  8  ω   -111.00 -85.00   0.50    0.61    -- -106.00 125.00-120.00   52
  9  ω   -116.00 -55.00   0.50    0.61    -- -106.00 125.00 -60.00  122
 10  ω   -121.00 -86.00   0.50    0.61    -- -106.00  57.00-150.00   70
 11  ω   -118.00 -40.00   0.50    0.61    -- -106.00  37.00-150.00  156
 12  ω   -139.00 -60.00   0.50    0.61    -- -106.00 158.00 -38.00  158
 13  ω   -177.00-104.00   0.50    0.61    -- -106.00 -19.00  60.00  146
 14  ω   -172.00-108.00   0.50    0.61    -- -106.00 -57.00   0.00  128
 15  ω    -97.00 -71.00   0.50    0.15    --  -47.45-125.00 120.00   52
 16  ω   -102.00 -70.00   0.50    0.15    --  -47.45-125.00 150.00   64
 17  ω   -108.00 -83.00   0.50    0.15    --  -47.45-158.00 -71.00   50
 18  ω    -86.00 -60.00   0.50    0.61    -- -106.00-158.00 -71.00   52
 19  ω     48.00  73.00   0.50    0.15    --   47.45-118.00  81.00   50
 20  ω     35.00  60.00   0.50    0.61    --   70.50-118.00  81.00   50
 21  ω     47.00  72.00   0.50    0.15    --   47.45-158.00 -71.00   50
 22  ω     59.00  84.00   0.50    0.61    --   70.50-158.00 -71.00   50
 23  ω     75.00 113.00   0.50    0.61    --   70.50 118.00 168.00   76
 24  ω     72.00 119.00   0.50    0.15    --   47.45 125.00 120.00   94
 25  ω     71.00 120.00   0.50    0.15    --   47.45 125.00  90.00   98
 26  ω     80.00 105.00   0.50    0.15    --   47.45 158.00 -38.00   50
 27  ω     71.00  96.00   0.50    0.61    --   70.50 158.00 -38.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060379000
_diffrn_orient_matrix_UB_12      -0.0641548000
_diffrn_orient_matrix_UB_13      0.0532730000
_diffrn_orient_matrix_UB_21      -0.0035072000
_diffrn_orient_matrix_UB_22      0.0927892000
_diffrn_orient_matrix_UB_23      0.0347139000
_diffrn_orient_matrix_UB_31      -0.0467501000
_diffrn_orient_matrix_UB_32      -0.0152329000
_diffrn_orient_matrix_UB_33      -0.0126986000
_diffrn_oxdiff_ac3_digest_frames 
;
010b24c746d3f0fbe1bc77ea34e8f272de00076e94f
;
_diffrn_oxdiff_ac3_digest_hkl    
;
012326fb4e807852e2a077bd17231f53e9b5c0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19674
_reflns_number_total             21988
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (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 (Sheldrick, 2015)'
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         21988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.028
_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)+(0.0690P)²+14.0169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C13(H13), C19(H19), C31(H31), C41(H41), C25(H25), C47(H47), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C24(H24A,H24B), C8(H8A,H8B), C36(H36A,H36B),
 C4(H4A,H4B), C52(H52A,H52B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B),
 C39(H39A,H39B), C50(H50A,H50B), C32(H32A,H32B), C38(H38A,H38B), C56(H56A,H56B),
  C48(H48A,H48B), C7(H7A,H7B), C30(H30A,H30B), C6(H6A,H6B), C35(H35A,H35B),
 C51(H51A,H51B), C5(H5A,H5B), C42(H42A,H42B), C46(H46A,H46B), C54(H54A,H54B),
 C29(H29A,H29B), C57(H57A,H57B), C21(H21A,H21B), C49(H49A,H49B), C58(H58A,H58B),
  C34(H34A,H34B), C55(H55A,H55B), C33(H33A,H33B), C28(H28A,H28B), C26(H26A,
 H26B), C43(H43A,H43B), C27(H27A,H27B), C45(H45A,H45B), C44(H44A,H44B),
 C16(H16A,H16B), C15(H15A,H15B), C17(H17A,H17B), C14(H14A,H14B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C71(H71), C93(H93), C62(H62), C86(H86), C77(H77), C87(H87), C102(H102),
 C85(H85), C92(H92), C65(H65), C81(H81), C106(H106), C137(H137), C64(H64),
 C89(H89), C70(H70), C115(H115), C108(H108), C83(H83), C114(H114), C63(H63),
 C98(H98), C109(H109), C80(H80), C90(H90), C112(H112), C91(H91), C84(H84),
 C101(H101), C100(H100), C78(H78), C107(H107), C69(H69), C121(H121), C133(H133),
  C136(H136), C68(H68), C125(H125), C99(H99), C113(H113), C135(H135), C79(H79),
 C146(H146), C142(H142), C123(H123), C122(H122), C130(H130), C131(H131),
 C129(H129), C124(H124), C134(H134), C145(H145), C127(H127), C143(H143),
 C144(H144), C128(H128)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.90214(2) 0.81406(2) 0.49088(2) 0.01546(9) Uani 1 1 d . . . . .
Ni2 Ni 0.60675(2) 0.32323(3) -0.00649(2) 0.01951(9) Uani 1 1 d . . . . .
P9 P 0.91092(2) 0.95353(3) 0.54049(2) 0.01544(10) Uani 1 1 d . . . . .
P12 P 0.85642(2) 0.76502(4) 0.53066(2) 0.01692(11) Uani 1 1 d . . . . .
P37 P 0.58805(2) 0.46002(4) -0.05624(2) 0.01999(11) Uani 1 1 d . . . . .
P40 P 0.64625(2) 0.28220(4) -0.05921(2) 0.02214(12) Uani 1 1 d . . . . .
O96 O 0.93037(4) 0.80575(10) 0.43389(6) 0.0192(3) Uani 1 1 d . . . . .
O140 O 0.58107(5) 0.31437(11) 0.05212(6) 0.0233(3) Uani 1 1 d . . . . .
C88 C 0.94211(6) 0.69435(14) 0.33139(8) 0.0176(4) Uani 1 1 d . . . . .
C74 C 0.90138(6) 0.64736(14) 0.33551(8) 0.0160(4) Uani 1 1 d . . . . .
C59 C 0.87442(6) 0.50979(15) 0.27777(8) 0.0175(4) Uani 1 1 d . . . . .
C72 C 0.84745(6) 0.77413(15) 0.27701(8) 0.0180(4) Uani 1 1 d . . . . .
C75 C 0.90439(6) 0.53595(14) 0.32370(8) 0.0166(4) Uani 1 1 d . . . . .
C76 C 0.86538(6) 0.40727(15) 0.25572(8) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.95397(6) 0.98187(15) 0.60256(8) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.951293 1.051838 0.611273 0.023 Uiso 1 1 calc R . . . .
C61 C 0.81204(6) 0.60514(15) 0.21026(8) 0.0185(4) Uani 1 1 d . . . . .
C97 C 0.85426(6) 0.59891(14) 0.39916(8) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.86728(7) 0.64708(15) 0.56977(9) 0.0213(4) Uani 1 1 d . . . . .
H13 H 0.863221 0.595451 0.540920 0.026 Uiso 1 1 calc R . . . .
C95 C 0.90370(6) 0.73547(14) 0.42909(8) 0.0170(4) Uani 1 1 d . . . . .
C73 C 0.86564(6) 0.67803(14) 0.28650(8) 0.0167(4) Uani 1 1 d . . . . .
C94 C 0.88843(6) 0.66338(14) 0.39142(8) 0.0166(4) Uani 1 1 d . . . . .
C71 C 0.86432(7) 0.85738(15) 0.30971(9) 0.0221(4) Uani 1 1 d . . . . .
H71 H 0.888724 0.851040 0.337675 0.027 Uiso 1 1 calc R . . . .
C60 C 0.84944(6) 0.59734(15) 0.25482(8) 0.0170(4) Uani 1 1 d . . . . .
C82 C 0.93547(6) 0.46857(14) 0.35833(9) 0.0178(4) Uani 1 1 d . . . . .
C117 C 0.64554(6) 0.18775(15) 0.19870(8) 0.0195(4) Uani 1 1 d . . . . .
C93 C 0.94489(7) 0.73743(16) 0.28079(9) 0.0217(4) Uani 1 1 d . . . . .
H93 H 0.921245 0.745696 0.251714 0.026 Uiso 1 1 calc R . . . .
C118 C 0.60972(6) 0.15629(15) 0.15010(9) 0.0198(4) Uani 1 1 d . . . . .
C62 C 0.79267(7) 0.52329(17) 0.17823(9) 0.0234(4) Uani 1 1 d . . . . .
H62 H 0.804343 0.460840 0.185546 0.028 Uiso 1 1 calc R . . . .
C86 C 0.97584(7) 0.40897(16) 0.44936(9) 0.0243(4) Uani 1 1 d . . . . .
H86 H 0.983869 0.415738 0.488292 0.029 Uiso 1 1 calc R . . . .
C19 C 0.90999(6) 1.06989(14) 0.50045(8) 0.0188(4) Uani 1 1 d . . . . .
H19 H 0.938367 1.081908 0.499126 0.023 Uiso 1 1 calc R . . . .
C77 C 0.87738(6) 0.37455(16) 0.20853(9) 0.0218(4) Uani 1 1 d . . . . .
H77 H 0.892300 0.416286 0.191223 0.026 Uiso 1 1 calc R . . . .
C87 C 0.94888(6) 0.47698(15) 0.41703(9) 0.0205(4) Uani 1 1 d . . . . .
H87 H 0.939508 0.529368 0.434771 0.025 Uiso 1 1 calc R . . . .
C132 C 0.56895(7) 0.20100(15) 0.15460(9) 0.0223(4) Uani 1 1 d . . . . .
C103 C 0.63727(7) 0.01926(15) 0.20842(9) 0.0211(4) Uani 1 1 d . . . . .
C120 C 0.64550(7) -0.08396(15) 0.22957(9) 0.0220(4) Uani 1 1 d . . . . .
C66 C 0.79320(6) 0.69958(16) 0.19933(9) 0.0211(4) Uani 1 1 d . . . . .
C119 C 0.60698(6) 0.04515(15) 0.16285(9) 0.0212(4) Uani 1 1 d . . . . .
C102 C 0.81464(7) 0.60388(17) 0.36310(9) 0.0236(4) Uani 1 1 d . . . . .
H102 H 0.809350 0.648846 0.333501 0.028 Uiso 1 1 calc R . . . .
C10 C 0.86407(6) 0.96083(15) 0.56617(9) 0.0216(4) Uani 1 1 d . . . . .
H10A H 0.868657 1.005850 0.597867 0.026 Uiso 1 1 calc R . . . .
H10B H 0.841508 0.986250 0.536566 0.026 Uiso 1 1 calc R . . . .
C105 C 0.69911(6) 0.11836(16) 0.27602(9) 0.0211(4) Uani 1 1 d . . . . .
C139 C 0.60770(6) 0.24421(16) 0.05655(9) 0.0211(4) Uani 1 1 d . . . . .
C104 C 0.66217(6) 0.10791(15) 0.23083(9) 0.0202(4) Uani 1 1 d . . . . .
C110 C 0.71824(6) 0.21282(16) 0.28485(9) 0.0210(4) Uani 1 1 d . . . . .
C85 C 0.99081(7) 0.33122(16) 0.42398(10) 0.0264(5) Uani 1 1 d . . . . .
H85 H 1.008305 0.284712 0.445626 0.032 Uiso 1 1 calc R . . . .
C67 C 0.81048(6) 0.78480(15) 0.23360(9) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.85297(7) 0.85782(15) 0.58428(9) 0.0222(4) Uani 1 1 d . . . . .
H11A H 0.825305 0.858826 0.588995 0.027 Uiso 1 1 calc R . . . .
H11B H 0.871596 0.840232 0.620087 0.027 Uiso 1 1 calc R . . . .
C92 C 0.98255(7) 0.76812(17) 0.27331(10) 0.0271(5) Uani 1 1 d . . . . .
H92 H 0.983677 0.797715 0.239636 0.032 Uiso 1 1 calc R . . . .
C111 C 0.70060(7) 0.29670(16) 0.24951(9) 0.0222(4) Uani 1 1 d . . . . .
C65 C 0.75730(7) 0.70876(18) 0.15449(9) 0.0262(5) Uani 1 1 d . . . . .
H65 H 0.745396 0.770671 0.145638 0.031 Uiso 1 1 calc R . . . .
C81 C 0.84340(7) 0.34357(16) 0.28124(9) 0.0245(4) Uani 1 1 d . . . . .
H81 H 0.835523 0.364114 0.312960 0.029 Uiso 1 1 calc R . . . .
C106 C 0.71702(7) 0.03953(17) 0.31187(9) 0.0258(5) Uani 1 1 d . . . . .
H106 H 0.704993 -0.022761 0.306386 0.031 Uiso 1 1 calc R . . . .
C31 C 0.53697(7) 0.47992(16) -0.10572(9) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.536895 0.546804 -0.121031 0.027 Uiso 1 1 calc R . . . .
C126 C 0.57352(7) -0.02024(16) 0.13115(10) 0.0242(4) Uani 1 1 d . . . . .
C137 C 0.56508(7) 0.23563(18) 0.20626(10) 0.0273(5) Uani 1 1 d . . . . .
H137 H 0.588345 0.241212 0.236211 0.033 Uiso 1 1 calc R . . . .
C64 C 0.73976(7) 0.62782(19) 0.12387(9) 0.0286(5) Uani 1 1 d . . . . .
H64 H 0.716254 0.635479 0.094482 0.034 Uiso 1 1 calc R . . . .
C89 C 0.97815(7) 0.68512(15) 0.37438(9) 0.0221(4) Uani 1 1 d . . . . .
H89 H 0.977036 0.659457 0.409006 0.027 Uiso 1 1 calc R . . . .
C70 C 0.84489(8) 0.94779(16) 0.30049(10) 0.0282(5) Uani 1 1 d . . . . .
H70 H 0.856511 1.002274 0.321775 0.034 Uiso 1 1 calc R . . . .
C115 C 0.64460(7) 0.36746(16) 0.17613(9) 0.0251(4) Uani 1 1 d . . . . .
H115 H 0.619748 0.360302 0.149135 0.030 Uiso 1 1 calc R . . . .
C108 C 0.77046(7) 0.14641(18) 0.36349(9) 0.0277(5) Uani 1 1 d . . . . .
H108 H 0.794098 0.155499 0.392476 0.033 Uiso 1 1 calc R . . . .
C141 C 0.65639(7) 0.10664(16) 0.08581(10) 0.0256(5) Uani 1 1 d . . . . .
C83 C 0.95236(6) 0.39139(16) 0.33354(9) 0.0223(4) Uani 1 1 d . . . . .
H83 H 0.945327 0.385353 0.294566 0.027 Uiso 1 1 calc R . . . .
C24 C 0.89666(7) 1.16242(15) 0.52742(9) 0.0234(4) Uani 1 1 d . . . . .
H24A H 0.867788 1.157509 0.526338 0.028 Uiso 1 1 calc R . . . .
H24B H 0.912187 1.167001 0.566481 0.028 Uiso 1 1 calc R . . . .
C138 C 0.62245(6) 0.17153(15) 0.09401(9) 0.0208(4) Uani 1 1 d . . . . .
C116 C 0.66311(7) 0.28433(15) 0.20772(9) 0.0214(4) Uani 1 1 d . . . . .
C114 C 0.66319(8) 0.45887(16) 0.18513(10) 0.0279(5) Uani 1 1 d . . . . .
H114 H 0.650385 0.513416 0.165038 0.034 Uiso 1 1 calc R . . . .
C63 C 0.75690(7) 0.53459(18) 0.13650(9) 0.0268(5) Uani 1 1 d . . . . .
H63 H 0.744162 0.479697 0.116709 0.032 Uiso 1 1 calc R . . . .
C98 C 0.86020(7) 0.53046(15) 0.44325(9) 0.0234(4) Uani 1 1 d . . . . .
H98 H 0.886043 0.524852 0.468183 0.028 Uiso 1 1 calc R . . . .
C41 C 0.63677(7) 0.15815(17) -0.09119(10) 0.0262(5) Uani 1 1 d . . . . .
H41 H 0.648986 0.110715 -0.061472 0.031 Uiso 1 1 calc R . . . .
C109 C 0.75392(7) 0.22442(17) 0.32950(9) 0.0248(4) Uani 1 1 d . . . . .
H109 H 0.766432 0.286079 0.335984 0.030 Uiso 1 1 calc R . . . .
C80 C 0.83305(8) 0.24899(17) 0.25963(11) 0.0315(5) Uani 1 1 d . . . . .
H80 H 0.818275 0.206783 0.276887 0.038 Uiso 1 1 calc R . . . .
C25 C 0.80416(6) 0.75127(16) 0.48261(9) 0.0222(4) Uani 1 1 d . . . . .
H25 H 0.801743 0.682740 0.469271 0.027 Uiso 1 1 calc R . . . .
C90 C 1.01577(7) 0.71384(17) 0.36610(10) 0.0277(5) Uani 1 1 d . . . . .
H90 H 1.039584 0.705339 0.394879 0.033 Uiso 1 1 calc R . . . .
C112 C 0.71945(7) 0.39062(17) 0.25579(10) 0.0270(5) Uani 1 1 d . . . . .
H112 H 0.744719 0.398845 0.281748 0.032 Uiso 1 1 calc R . . . .
C47 C 0.59503(7) 0.57640(16) -0.01498(9) 0.0240(4) Uani 1 1 d . . . . .
H47 H 0.568813 0.589215 -0.006091 0.029 Uiso 1 1 calc R . . . .
C91 C 1.01815(7) 0.75499(17) 0.31539(11) 0.0293(5) Uani 1 1 d . . . . .
H91 H 1.043372 0.773438 0.309870 0.035 Uiso 1 1 calc R . . . .
C84 C 0.97939(7) 0.32377(16) 0.36607(10) 0.0269(5) Uani 1 1 d . . . . .
H84 H 0.989922 0.272859 0.348597 0.032 Uiso 1 1 calc R . . . .
C101 C 0.78299(7) 0.54354(18) 0.37026(10) 0.0288(5) Uani 1 1 d . . . . .
H101 H 0.757088 0.548273 0.345382 0.035 Uiso 1 1 calc R . . . .
C100 C 0.78983(8) 0.47661(17) 0.41412(11) 0.0323(5) Uani 1 1 d . . . . .
H100 H 0.768696 0.436201 0.418901 0.039 Uiso 1 1 calc R . . . .
C8 C 0.99543(7) 0.97106(17) 0.58832(10) 0.0269(5) Uani 1 1 d . . . . .
H8A H 1.000158 0.902147 0.581113 0.032 Uiso 1 1 calc R . . . .
H8B H 0.995080 1.008489 0.554579 0.032 Uiso 1 1 calc R . . . .
C78 C 0.86720(7) 0.28015(17) 0.18727(10) 0.0272(5) Uani 1 1 d . . . . .
H78 H 0.875492 0.258775 0.156026 0.033 Uiso 1 1 calc R . . . .
C107 C 0.75199(7) 0.05373(18) 0.35474(10) 0.0298(5) Uani 1 1 d . . . . .
H107 H 0.763317 0.001161 0.377948 0.036 Uiso 1 1 calc R . . . .
C36 C 0.50247(7) 0.47536(18) -0.07570(10) 0.0281(5) Uani 1 1 d . . . . .
H36A H 0.501988 0.410172 -0.059479 0.034 Uiso 1 1 calc R . . . .
H36B H 0.507875 0.523146 -0.045279 0.034 Uiso 1 1 calc R . . . .
C4 C 0.95412(7) 0.92413(16) 0.65629(9) 0.0270(5) Uani 1 1 d . . . . .
H4A H 0.927896 0.932096 0.665100 0.032 Uiso 1 1 calc R . . . .
H4B H 0.958125 0.854343 0.650418 0.032 Uiso 1 1 calc R . . . .
C69 C 0.80779(8) 0.95796(17) 0.25925(10) 0.0311(5) Uani 1 1 d . . . . .
H69 H 0.794368 1.018611 0.254000 0.037 Uiso 1 1 calc R . . . .
C121 C 0.62785(8) -0.12265(18) 0.26988(10) 0.0308(5) Uani 1 1 d . . . . .
H121 H 0.610879 -0.082912 0.284962 0.037 Uiso 1 1 calc R . . . .
C52 C 0.62715(7) 0.56691(16) 0.04160(9) 0.0269(5) Uani 1 1 d . . . . .
H52A H 0.621291 0.508959 0.061380 0.032 Uiso 1 1 calc R . . . .
H52B H 0.654154 0.558779 0.035243 0.032 Uiso 1 1 calc R . . . .
C20 C 0.88479(8) 1.06216(16) 0.43923(9) 0.0276(5) Uani 1 1 d . . . . .
H20A H 0.855941 1.055155 0.437919 0.033 Uiso 1 1 calc R . . . .
H20B H 0.893199 1.004118 0.421946 0.033 Uiso 1 1 calc R . . . .
C22 C 0.88108(8) 1.24989(17) 0.43370(10) 0.0316(5) Uani 1 1 d . . . . .
H22A H 0.888534 1.306357 0.414161 0.038 Uiso 1 1 calc R . . . .
H22B H 0.851782 1.253016 0.430044 0.038 Uiso 1 1 calc R . . . .
C133 C 0.53356(7) 0.19488(18) 0.11032(10) 0.0286(5) Uani 1 1 d . . . . .
H133 H 0.535370 0.173684 0.075097 0.034 Uiso 1 1 calc R . . . .
C136 C 0.52699(8) 0.26206(19) 0.21389(10) 0.0329(5) Uani 1 1 d . . . . .
H136 H 0.525080 0.285580 0.248629 0.040 Uiso 1 1 calc R . . . .
C68 C 0.79109(7) 0.87819(17) 0.22640(10) 0.0282(5) Uani 1 1 d . . . . .
H68 H 0.766532 0.886010 0.198898 0.034 Uiso 1 1 calc R . . . .
C125 C 0.67078(8) -0.14493(18) 0.20768(11) 0.0316(5) Uani 1 1 d . . . . .
H125 H 0.682687 -0.120763 0.180243 0.038 Uiso 1 1 calc R . . . .
C23 C 0.90399(7) 1.25499(16) 0.49568(10) 0.0268(5) Uani 1 1 d . . . . .
H23A H 0.894967 1.312728 0.512537 0.032 Uiso 1 1 calc R . . . .
H23B H 0.933148 1.261992 0.499072 0.032 Uiso 1 1 calc R . . . .
C99 C 0.82841(8) 0.47045(17) 0.45078(11) 0.0293(5) Uani 1 1 d . . . . .
H99 H 0.833244 0.426080 0.480638 0.035 Uiso 1 1 calc R . . . .
C113 C 0.70125(8) 0.47002(17) 0.22439(10) 0.0294(5) Uani 1 1 d . . . . .
H113 H 0.714192 0.531280 0.229178 0.035 Uiso 1 1 calc R . . . .
C39 C 0.63431(7) 0.36799(18) -0.12026(11) 0.0311(5) Uani 1 1 d . . . . .
H39A H 0.657964 0.373309 -0.135586 0.037 Uiso 1 1 calc R . . . .
H39B H 0.611649 0.341712 -0.149413 0.037 Uiso 1 1 calc R . . . .
C50 C 0.63392(8) 0.75320(17) 0.04784(11) 0.0320(5) Uani 1 1 d . . . . .
H50A H 0.630713 0.809879 0.070460 0.038 Uiso 1 1 calc R . . . .
H50B H 0.661768 0.753578 0.043805 0.038 Uiso 1 1 calc R . . . .
C32 C 0.52779(8) 0.4084(2) -0.15558(10) 0.0330(5) Uani 1 1 d . . . . .
H32A H 0.528802 0.341061 -0.141772 0.040 Uiso 1 1 calc R . . . .
H32B H 0.548634 0.415376 -0.176050 0.040 Uiso 1 1 calc R . . . .
C38 C 0.62290(8) 0.47096(18) -0.10277(11) 0.0313(5) Uani 1 1 d . . . . .
H38A H 0.609588 0.508662 -0.136028 0.038 Uiso 1 1 calc R . . . .
H38B H 0.647591 0.505922 -0.083266 0.038 Uiso 1 1 calc R . . . .
C56 C 0.78062(7) 0.31701(19) 0.05384(11) 0.0330(5) Uani 1 1 d . . . . .
H56A H 0.769803 0.317351 0.086713 0.040 Uiso 1 1 calc R . . . .
H56B H 0.810203 0.324092 0.066348 0.040 Uiso 1 1 calc R . . . .
C135 C 0.49218(8) 0.2535(2) 0.17023(11) 0.0354(6) Uani 1 1 d . . . . .
H135 H 0.466656 0.269873 0.175452 0.043 Uiso 1 1 calc R . . . .
C79 C 0.84477(8) 0.21797(17) 0.21248(11) 0.0326(5) Uani 1 1 d . . . . .
H79 H 0.837541 0.155253 0.197776 0.039 Uiso 1 1 calc R . . . .
C48 C 0.60439(8) 0.66886(17) -0.04571(10) 0.0318(5) Uani 1 1 d . . . . .
H48A H 0.631117 0.662062 -0.053169 0.038 Uiso 1 1 calc R . . . .
H48B H 0.584038 0.675648 -0.081472 0.038 Uiso 1 1 calc R . . . .
C53 C 0.70306(7) 0.29332(17) -0.03640(10) 0.0269(5) Uani 1 1 d . . . . .
H53 H 0.713307 0.292533 -0.070200 0.032 Uiso 1 1 calc R . . . .
C7 C 1.03014(7) 1.00887(18) 0.63733(11) 0.0329(5) Uani 1 1 d . . . . .
H7A H 1.056302 0.997937 0.628810 0.040 Uiso 1 1 calc R . . . .
H7B H 1.026925 1.079424 0.641714 0.040 Uiso 1 1 calc R . . . .
C30 C 0.79875(7) 0.81783(18) 0.43019(10) 0.0306(5) Uani 1 1 d . . . . .
H30A H 0.801293 0.886593 0.441726 0.037 Uiso 1 1 calc R . . . .
H30B H 0.820255 0.803422 0.411763 0.037 Uiso 1 1 calc R . . . .
C146 C 0.69581(8) 0.1090(2) 0.12211(11) 0.0372(6) Uani 1 1 d . . . . .
H146 H 0.701578 0.153448 0.151966 0.045 Uiso 1 1 calc R . . . .
C142 C 0.64994(8) 0.04087(17) 0.04056(12) 0.0342(5) Uani 1 1 d . . . . .
H142 H 0.624251 0.038430 0.015011 0.041 Uiso 1 1 calc R . . . .
C6 C 1.03011(9) 0.9566(2) 0.69243(12) 0.0444(7) Uani 1 1 d . . . . .
H6A H 1.037587 0.887796 0.689975 0.053 Uiso 1 1 calc R . . . .
H6B H 1.050608 0.986720 0.723006 0.053 Uiso 1 1 calc R . . . .
C35 C 0.46056(7) 0.4971(2) -0.11616(11) 0.0340(5) Uani 1 1 d . . . . .
H35A H 0.439390 0.491802 -0.096132 0.041 Uiso 1 1 calc R . . . .
H35B H 0.460285 0.564134 -0.130198 0.041 Uiso 1 1 calc R . . . .
C51 C 0.62670(8) 0.65894(18) 0.07740(11) 0.0326(5) Uani 1 1 d . . . . .
H51A H 0.600404 0.663318 0.086359 0.039 Uiso 1 1 calc R . . . .
H51B H 0.647808 0.652684 0.112485 0.039 Uiso 1 1 calc R . . . .
C123 C 0.66044(9) -0.27931(18) 0.26651(12) 0.0376(6) Uani 1 1 d . . . . .
H123 H 0.665405 -0.344239 0.278790 0.045 Uiso 1 1 calc R . . . .
C122 C 0.63502(9) -0.21955(19) 0.28817(11) 0.0373(6) Uani 1 1 d . . . . .
H122 H 0.622706 -0.244361 0.315035 0.045 Uiso 1 1 calc R . . . .
C5 C 0.98856(9) 0.96201(19) 0.70531(10) 0.0373(6) Uani 1 1 d . . . . .
H5A H 0.982927 1.029985 0.713358 0.045 Uiso 1 1 calc R . . . .
H5B H 0.989236 0.922918 0.738583 0.045 Uiso 1 1 calc R . . . .
C42 C 0.59067(8) 0.1362(2) -0.10887(13) 0.0377(6) Uani 1 1 d . . . . .
H42A H 0.577228 0.181463 -0.138493 0.045 Uiso 1 1 calc R . . . .
H42B H 0.579152 0.146373 -0.077054 0.045 Uiso 1 1 calc R . . . .
C46 C 0.65630(8) 0.13816(19) -0.13987(11) 0.0347(5) Uani 1 1 d . . . . .
H46A H 0.685667 0.149363 -0.127392 0.042 Uiso 1 1 calc R . . . .
H46B H 0.644990 0.183304 -0.170600 0.042 Uiso 1 1 calc R . . . .
C54 C 0.71562(7) 0.39247(18) -0.00617(11) 0.0318(5) Uani 1 1 d . . . . .
H54A H 0.705057 0.446271 -0.031910 0.038 Uiso 1 1 calc R . . . .
H54B H 0.703483 0.397704 0.025385 0.038 Uiso 1 1 calc R . . . .
C29 C 0.75676(8) 0.80112(19) 0.38867(11) 0.0357(6) Uani 1 1 d . . . . .
H29A H 0.753652 0.845805 0.357022 0.043 Uiso 1 1 calc R . . . .
H29B H 0.755241 0.733995 0.374439 0.043 Uiso 1 1 calc R . . . .
C57 C 0.76971(8) 0.2200(2) 0.02202(13) 0.0395(6) Uani 1 1 d . . . . .
H57A H 0.781066 0.165268 0.046627 0.047 Uiso 1 1 calc R . . . .
H57B H 0.781749 0.218734 -0.009741 0.047 Uiso 1 1 calc R . . . .
C130 C 0.53106(8) -0.0873(2) 0.04380(13) 0.0431(7) Uani 1 1 d . . . . .
H130 H 0.524065 -0.089036 0.004683 0.052 Uiso 1 1 calc R . . . .
C131 C 0.56214(8) -0.0244(2) 0.07251(11) 0.0369(6) Uani 1 1 d . . . . .
H131 H 0.575550 0.015667 0.052212 0.044 Uiso 1 1 calc R . . . .
C21 C 0.89106(9) 1.15487(17) 0.40655(10) 0.0355(6) Uani 1 1 d . . . . .
H21A H 0.919357 1.157280 0.404442 0.043 Uiso 1 1 calc R . . . .
H21B H 0.873698 1.150585 0.368437 0.043 Uiso 1 1 calc R . . . .
C49 C 0.60392(9) 0.76111(18) -0.00972(12) 0.0400(6) Uani 1 1 d . . . . .
H49A H 0.610810 0.818482 -0.029077 0.048 Uiso 1 1 calc R . . . .
H49B H 0.576465 0.770678 -0.005206 0.048 Uiso 1 1 calc R . . . .
C129 C 0.51064(8) -0.1468(2) 0.07283(15) 0.0471(7) Uani 1 1 d . . . . .
H129 H 0.490358 -0.190026 0.053695 0.057 Uiso 1 1 calc R . . . .
C58 C 0.72290(8) 0.20759(19) 0.00084(12) 0.0359(6) Uani 1 1 d . . . . .
H58A H 0.716838 0.146438 -0.020253 0.043 Uiso 1 1 calc R . . . .
H58B H 0.711219 0.203096 0.032861 0.043 Uiso 1 1 calc R . . . .
C124 C 0.67839(9) -0.24174(19) 0.22652(12) 0.0376(6) Uani 1 1 d . . . . .
H124 H 0.695701 -0.281443 0.212038 0.045 Uiso 1 1 calc R . . . .
C134 C 0.49556(8) 0.2203(2) 0.11851(11) 0.0360(6) Uani 1 1 d . . . . .
H134 H 0.472137 0.214845 0.088795 0.043 Uiso 1 1 calc R . . . .
C34 C 0.45137(8) 0.4254(2) -0.16531(12) 0.0426(7) Uani 1 1 d . . . . .
H34A H 0.449089 0.358948 -0.151648 0.051 Uiso 1 1 calc R . . . .
H34B H 0.425368 0.442570 -0.191259 0.051 Uiso 1 1 calc R . . . .
C145 C 0.72675(9) 0.0461(3) 0.11452(13) 0.0496(8) Uani 1 1 d . . . . .
H145 H 0.752650 0.048368 0.139551 0.059 Uiso 1 1 calc R . . . .
C55 C 0.76239(8) 0.40225(19) 0.01518(11) 0.0335(5) Uani 1 1 d . . . . .
H55A H 0.774364 0.403416 -0.016644 0.040 Uiso 1 1 calc R . . . .
H55B H 0.769079 0.464142 0.035366 0.040 Uiso 1 1 calc R . . . .
C33 C 0.48509(9) 0.4285(3) -0.19577(11) 0.0447(7) Uani 1 1 d . . . . .
H33A H 0.485193 0.492956 -0.213002 0.054 Uiso 1 1 calc R . . . .
H33B H 0.479473 0.379433 -0.225519 0.054 Uiso 1 1 calc R . . . .
C28 C 0.72206(8) 0.8184(2) 0.41664(13) 0.0439(7) Uani 1 1 d . . . . .
H28A H 0.722301 0.886680 0.428648 0.053 Uiso 1 1 calc R . . . .
H28B H 0.695903 0.805447 0.389914 0.053 Uiso 1 1 calc R . . . .
C26 C 0.76883(8) 0.7694(2) 0.50945(12) 0.0405(6) Uani 1 1 d . . . . .
H26A H 0.769923 0.837015 0.522809 0.049 Uiso 1 1 calc R . . . .
H26B H 0.771638 0.725846 0.541549 0.049 Uiso 1 1 calc R . . . .
C43 C 0.58255(9) 0.0293(2) -0.12997(15) 0.0491(8) Uani 1 1 d . . . . .
H43A H 0.593509 -0.016043 -0.099217 0.059 Uiso 1 1 calc R . . . .
H43B H 0.553202 0.018293 -0.142983 0.059 Uiso 1 1 calc R . . . .
C27 C 0.72724(8) 0.7507(3) 0.46694(13) 0.0522(8) Uani 1 1 d . . . . .
H27A H 0.725678 0.682391 0.454609 0.063 Uiso 1 1 calc R . . . .
H27B H 0.705229 0.762304 0.484882 0.063 Uiso 1 1 calc R . . . .
C127 C 0.55155(8) -0.0786(2) 0.15943(12) 0.0430(7) Uani 1 1 d . . . . .
H127 H 0.557596 -0.075731 0.198482 0.052 Uiso 1 1 calc R . . . .
C45 C 0.64800(10) 0.0311(2) -0.16043(14) 0.0467(7) Uani 1 1 d . . . . .
H45A H 0.659457 0.020261 -0.192242 0.056 Uiso 1 1 calc R . . . .
H45B H 0.661473 -0.013781 -0.130615 0.056 Uiso 1 1 calc R . . . .
C143 C 0.68090(10) -0.0211(2) 0.03271(15) 0.0481(8) Uani 1 1 d . . . . .
H143 H 0.675796 -0.063762 0.002064 0.058 Uiso 1 1 calc R . . . .
C144 C 0.71908(10) -0.0192(2) 0.07023(16) 0.0552(9) Uani 1 1 d . . . . .
H144 H 0.739569 -0.061957 0.065640 0.066 Uiso 1 1 calc R . . . .
C44 C 0.60240(10) 0.0090(2) -0.17774(14) 0.0505(8) Uani 1 1 d . . . . .
H44A H 0.598217 -0.059715 -0.188909 0.061 Uiso 1 1 calc R . . . .
H44B H 0.589341 0.049553 -0.209922 0.061 Uiso 1 1 calc R . . . .
C16 C 0.89486(14) 0.5081(2) 0.66286(13) 0.0699(13) Uani 1 1 d . . . . .
H16A H 0.900978 0.440793 0.675874 0.084 Uiso 1 1 calc R . . . .
H16B H 0.900240 0.551001 0.695553 0.084 Uiso 1 1 calc R . . . .
C128 C 0.52059(9) -0.1415(3) 0.13031(15) 0.0565(9) Uani 1 1 d . . . . .
H128 H 0.506480 -0.180416 0.150215 0.068 Uiso 1 1 calc R . . . .
C15 C 0.85186(14) 0.5155(3) 0.6324(2) 0.0976(19) Uani 1 1 d . . . . .
H15A H 0.834983 0.500647 0.657805 0.117 Uiso 1 1 calc R . . . .
H15B H 0.845888 0.466756 0.602486 0.117 Uiso 1 1 calc R . . . .
C17 C 0.92202(10) 0.5370(3) 0.6261(3) 0.117(2) Uani 1 1 d . . . . .
H17A H 0.919157 0.489172 0.595943 0.140 Uiso 1 1 calc R . . . .
H17B H 0.950416 0.536584 0.648025 0.140 Uiso 1 1 calc R . . . .
C14 C 0.84063(15) 0.6185(3) 0.6069(2) 0.113(2) Uani 1 1 d . . . . .
H14A H 0.812153 0.618795 0.585339 0.136 Uiso 1 1 calc R . . . .
H14B H 0.843682 0.666596 0.636984 0.136 Uiso 1 1 calc R . . . .
C18 C 0.91081(10) 0.6404(3) 0.6009(3) 0.118(3) Uani 1 1 d . . . . .
H18A H 0.916524 0.688953 0.630947 0.142 Uiso 1 1 calc R . . . .
H18B H 0.927799 0.655881 0.575714 0.142 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
Ni1 P9 2.2253(6) . ?
Ni1 P12 2.1360(6) . ?
Ni1 O96 1.8919(14) . ?
Ni1 C95 1.867(2) . ?
Ni2 P37 2.2184(6) . ?
Ni2 P40 2.1599(6) . ?
Ni2 O140 1.8692(15) . ?
Ni2 C139 1.877(2) . ?
P9 C3 1.854(2) . ?
P9 C19 1.853(2) . ?
P9 C10 1.851(2) . ?
P12 C13 1.850(2) . ?
P12 C11 1.847(2) . ?
P12 C25 1.860(2) . ?
P37 C31 1.854(2) . ?
P37 C47 1.855(2) . ?
P37 C38 1.848(2) . ?
P40 C41 1.846(2) . ?
P40 C39 1.858(3) . ?
P40 C53 1.858(2) . ?
O96 C95 1.293(2) . ?
O140 C139 1.292(3) . ?
C88 C74 1.541(3) . ?
C88 C93 1.400(3) . ?
C88 C89 1.395(3) . ?
C74 C75 1.544(3) . ?
C74 C73 1.525(3) . ?
C74 C94 1.563(3) . ?
C59 C75 1.354(3) . ?
C59 C76 1.492(3) . ?
C59 C60 1.478(3) . ?
C72 C73 1.431(3) . ?
C72 C71 1.415(3) . ?
C72 C67 1.424(3) . ?
C75 C82 1.481(3) . ?
C76 C77 1.397(3) . ?
C76 C81 1.389(3) . ?
C3 H3 0.9800 . ?
C3 C8 1.535(3) . ?
C3 C4 1.535(3) . ?
C61 C60 1.445(3) . ?
C61 C62 1.417(3) . ?
C61 C66 1.421(3) . ?
C97 C94 1.497(3) . ?
C97 C102 1.401(3) . ?
C97 C98 1.401(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.491(4) . ?
C13 C18 1.472(4) . ?
C95 C94 1.352(3) . ?
C73 C60 1.370(3) . ?
C71 H71 0.9300 . ?
C71 C70 1.379(3) . ?
C82 C87 1.402(3) . ?
C82 C83 1.403(3) . ?
C117 C118 1.524(3) . ?
C117 C104 1.370(3) . ?
C117 C116 1.428(3) . ?
C93 H93 0.9300 . ?
C93 C92 1.393(3) . ?
C118 C132 1.533(3) . ?
C118 C119 1.544(3) . ?
C118 C138 1.562(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.375(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.390(3) . ?
C86 C85 1.384(3) . ?
C19 H19 0.9800 . ?
C19 C24 1.538(3) . ?
C19 C20 1.529(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.389(3) . ?
C87 H87 0.9300 . ?
C132 C137 1.393(3) . ?
C132 C133 1.394(3) . ?
C103 C120 1.491(3) . ?
C103 C119 1.353(3) . ?
C103 C104 1.486(3) . ?
C120 C121 1.386(3) . ?
C120 C125 1.392(3) . ?
C66 C67 1.458(3) . ?
C66 C65 1.417(3) . ?
C119 C126 1.486(3) . ?
C102 H102 0.9300 . ?
C102 C101 1.391(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.539(3) . ?
C105 C104 1.446(3) . ?
C105 C110 1.423(3) . ?
C105 C106 1.416(3) . ?
C139 C138 1.352(3) . ?
C110 C111 1.459(3) . ?
C110 C109 1.412(3) . ?
C85 H85 0.9300 . ?
C85 C84 1.380(3) . ?
C67 C68 1.413(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C92 H92 0.9300 . ?
C92 C91 1.379(3) . ?
C111 C116 1.418(3) . ?
C111 C112 1.412(3) . ?
C65 H65 0.9300 . ?
C65 C64 1.373(3) . ?
C81 H81 0.9300 . ?
C81 C80 1.395(3) . ?
C106 H106 0.9300 . ?
C106 C107 1.377(3) . ?
C31 H31 0.9800 . ?
C31 C36 1.533(3) . ?
C31 C32 1.530(3) . ?
C126 C131 1.395(3) . ?
C126 C127 1.388(4) . ?
C137 H137 0.9300 . ?
C137 C136 1.393(3) . ?
C64 H64 0.9300 . ?
C64 C63 1.389(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.392(3) . ?
C70 H70 0.9300 . ?
C70 C69 1.399(3) . ?
C115 H115 0.9300 . ?
C115 C116 1.417(3) . ?
C115 C114 1.378(3) . ?
C108 H108 0.9300 . ?
C108 C109 1.372(3) . ?
C108 C107 1.392(3) . ?
C141 C138 1.498(3) . ?
C141 C146 1.397(3) . ?
C141 C142 1.398(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.390(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.530(3) . ?
C114 H114 0.9300 . ?
C114 C113 1.401(3) . ?
C63 H63 0.9300 . ?
C98 H98 0.9300 . ?
C98 C99 1.395(3) . ?
C41 H41 0.9800 . ?
C41 C42 1.532(3) . ?
C41 C46 1.534(3) . ?
C109 H109 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.384(4) . ?
C25 H25 0.9800 . ?
C25 C30 1.545(3) . ?
C25 C26 1.525(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.388(4) . ?
C112 H112 0.9300 . ?
C112 C113 1.372(3) . ?
C47 H47 0.9800 . ?
C47 C52 1.532(3) . ?
C47 C48 1.537(3) . ?
C91 H91 0.9300 . ?
C84 H84 0.9300 . ?
C101 H101 0.9300 . ?
C101 C100 1.382(4) . ?
C100 H100 0.9300 . ?
C100 C99 1.380(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.535(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.382(4) . ?
C107 H107 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.532(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(3) . ?
C69 H69 0.9300 . ?
C69 C68 1.378(3) . ?
C121 H121 0.9300 . ?
C121 C122 1.387(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.528(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.534(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.522(3) . ?
C22 C21 1.526(3) . ?
C133 H133 0.9300 . ?
C133 C134 1.392(3) . ?
C136 H136 0.9300 . ?
C136 C135 1.376(4) . ?
C68 H68 0.9300 . ?
C125 H125 0.9300 . ?
C125 C124 1.391(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C99 H99 0.9300 . ?
C113 H113 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.536(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.519(3) . ?
C50 C49 1.516(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.546(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.524(4) . ?
C56 C55 1.520(4) . ?
C135 H135 0.9300 . ?
C135 C134 1.382(4) . ?
C79 H79 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.533(3) . ?
C53 H53 0.9800 . ?
C53 C54 1.539(3) . ?
C53 C58 1.521(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.530(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.533(3) . ?
C146 H146 0.9300 . ?
C146 C145 1.397(4) . ?
C142 H142 0.9300 . ?
C142 C143 1.391(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.517(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.518(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C123 H123 0.9300 . ?
C123 C122 1.382(4) . ?
C123 C124 1.379(4) . ?
C122 H122 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.536(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.536(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.534(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.522(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.539(3) . ?
C130 H130 0.9300 . ?
C130 C131 1.393(3) . ?
C130 C129 1.375(5) . ?
C131 H131 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C129 H129 0.9300 . ?
C129 C128 1.368(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C124 H124 0.9300 . ?
C134 H134 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.517(4) . ?
C145 H145 0.9300 . ?
C145 C144 1.375(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.513(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.538(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.521(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C127 H127 0.9300 . ?
C127 C128 1.393(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.516(4) . ?
C143 H143 0.9300 . ?
C143 C144 1.377(5) . ?
C144 H144 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.454(6) . ?
C16 C17 1.497(7) . ?
C128 H128 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.534(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.538(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
P12 Ni1 P9 91.21(2) . . ?
O96 Ni1 P9 115.86(5) . . ?
O96 Ni1 P12 152.08(5) . . ?
C95 Ni1 P9 154.40(6) . . ?
C95 Ni1 P12 111.87(6) . . ?
C95 Ni1 O96 40.24(7) . . ?
P40 Ni2 P37 90.82(2) . . ?
O140 Ni2 P37 110.92(5) . . ?
O140 Ni2 P40 158.25(5) . . ?
O140 Ni2 C139 40.35(8) . . ?
C139 Ni2 P37 150.76(7) . . ?
C139 Ni2 P40 117.97(7) . . ?
C3 P9 Ni1 126.27(7) . . ?
C19 P9 Ni1 116.57(7) . . ?
C19 P9 C3 99.43(9) . . ?
C10 P9 Ni1 103.21(7) . . ?
C10 P9 C3 105.28(10) . . ?
C10 P9 C19 103.77(9) . . ?
C13 P12 Ni1 115.92(7) . . ?
C13 P12 C25 105.76(10) . . ?
C11 P12 Ni1 107.65(7) . . ?
C11 P12 C13 104.80(10) . . ?
C11 P12 C25 107.28(10) . . ?
C25 P12 Ni1 114.70(7) . . ?
C31 P37 Ni2 124.50(7) . . ?
C31 P37 C47 101.56(10) . . ?
C47 P37 Ni2 115.38(7) . . ?
C38 P37 Ni2 105.86(8) . . ?
C38 P37 C31 102.35(11) . . ?
C38 P37 C47 105.10(11) . . ?
C41 P40 Ni2 115.09(8) . . ?
C41 P40 C39 104.24(11) . . ?
C41 P40 C53 104.68(10) . . ?
C39 P40 Ni2 106.67(8) . . ?
C39 P40 C53 100.60(11) . . ?
C53 P40 Ni2 123.14(8) . . ?
C95 O96 Ni1 68.85(11) . . ?
C139 O140 Ni2 70.17(12) . . ?
C93 C88 C74 119.81(18) . . ?
C89 C88 C74 122.00(18) . . ?
C89 C88 C93 117.72(19) . . ?
C88 C74 C75 106.70(16) . . ?
C88 C74 C94 117.28(16) . . ?
C75 C74 C94 110.38(15) . . ?
C73 C74 C88 111.79(16) . . ?
C73 C74 C75 101.17(15) . . ?
C73 C74 C94 108.31(16) . . ?
C75 C59 C76 125.78(18) . . ?
C75 C59 C60 109.74(17) . . ?
C60 C59 C76 124.32(17) . . ?
C71 C72 C73 122.57(18) . . ?
C71 C72 C67 119.40(18) . . ?
C67 C72 C73 118.02(18) . . ?
C59 C75 C74 109.96(17) . . ?
C59 C75 C82 125.69(18) . . ?
C82 C75 C74 124.35(17) . . ?
C77 C76 C59 121.39(19) . . ?
C81 C76 C59 119.69(18) . . ?
C81 C76 C77 118.88(19) . . ?
P9 C3 H3 106.4 . . ?
C8 C3 P9 110.97(14) . . ?
C8 C3 H3 106.4 . . ?
C4 C3 P9 115.54(15) . . ?
C4 C3 H3 106.4 . . ?
C4 C3 C8 110.41(18) . . ?
C62 C61 C60 123.44(19) . . ?
C62 C61 C66 118.56(18) . . ?
C66 C61 C60 117.97(18) . . ?
C102 C97 C94 122.08(19) . . ?
C98 C97 C94 121.59(19) . . ?
C98 C97 C102 116.33(19) . . ?
P12 C13 H13 105.5 . . ?
C14 C13 P12 118.25(19) . . ?
C14 C13 H13 105.5 . . ?
C18 C13 P12 111.08(17) . . ?
C18 C13 H13 105.5 . . ?
C18 C13 C14 110.1(3) . . ?
O96 C95 Ni1 70.91(11) . . ?
O96 C95 C94 136.47(19) . . ?
C94 C95 Ni1 152.00(16) . . ?
C72 C73 C74 126.43(17) . . ?
C60 C73 C74 110.49(17) . . ?
C60 C73 C72 122.71(18) . . ?
C97 C94 C74 115.58(16) . . ?
C95 C94 C74 124.05(18) . . ?
C95 C94 C97 120.13(18) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 C72 120.6(2) . . ?
C70 C71 H71 119.7 . . ?
C61 C60 C59 130.35(18) . . ?
C73 C60 C59 108.51(17) . . ?
C73 C60 C61 120.97(18) . . ?
C87 C82 C75 122.26(18) . . ?
C87 C82 C83 116.72(19) . . ?
C83 C82 C75 121.01(18) . . ?
C104 C117 C118 110.81(18) . . ?
C104 C117 C116 122.72(19) . . ?
C116 C117 C118 126.17(18) . . ?
C88 C93 H93 119.5 . . ?
C92 C93 C88 121.0(2) . . ?
C92 C93 H93 119.5 . . ?
C117 C118 C132 112.15(17) . . ?
C117 C118 C119 100.93(16) . . ?
C117 C118 C138 108.23(17) . . ?
C132 C118 C119 105.52(17) . . ?
C132 C118 C138 117.99(17) . . ?
C119 C118 C138 110.67(17) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(2) . . ?
C63 C62 H62 119.4 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.4(2) . . ?
P9 C19 H19 106.1 . . ?
C24 C19 P9 115.39(14) . . ?
C24 C19 H19 106.1 . . ?
C20 C19 P9 113.20(14) . . ?
C20 C19 H19 106.1 . . ?
C20 C19 C24 109.31(17) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.5(2) . . ?
C78 C77 H77 119.7 . . ?
C82 C87 H87 119.2 . . ?
C86 C87 C82 121.6(2) . . ?
C86 C87 H87 119.2 . . ?
C137 C132 C118 119.81(19) . . ?
C137 C132 C133 118.0(2) . . ?
C133 C132 C118 121.5(2) . . ?
C119 C103 C120 124.34(19) . . ?
C119 C103 C104 109.35(18) . . ?
C104 C103 C120 126.18(18) . . ?
C121 C120 C103 121.9(2) . . ?
C121 C120 C125 118.3(2) . . ?
C125 C120 C103 119.8(2) . . ?
C61 C66 C67 120.62(18) . . ?
C65 C66 C61 118.45(19) . . ?
C65 C66 C67 120.9(2) . . ?
C103 C119 C118 110.40(18) . . ?
C103 C119 C126 126.05(19) . . ?
C126 C119 C118 123.41(18) . . ?
C97 C102 H102 119.0 . . ?
C101 C102 C97 121.9(2) . . ?
C101 C102 H102 119.0 . . ?
P9 C10 H10A 109.6 . . ?
P9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 P9 110.14(14) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C110 C105 C104 118.14(18) . . ?
C106 C105 C104 123.3(2) . . ?
C106 C105 C110 118.56(19) . . ?
O140 C139 Ni2 69.48(12) . . ?
O140 C139 C138 135.8(2) . . ?
C138 C139 Ni2 154.47(18) . . ?
C117 C104 C103 108.36(18) . . ?
C117 C104 C105 120.59(19) . . ?
C105 C104 C103 130.98(19) . . ?
C105 C110 C111 120.58(19) . . ?
C109 C110 C105 118.68(19) . . ?
C109 C110 C111 120.7(2) . . ?
C86 C85 H85 120.5 . . ?
C84 C85 C86 119.0(2) . . ?
C84 C85 H85 120.5 . . ?
C72 C67 C66 119.67(18) . . ?
C68 C67 C72 118.15(19) . . ?
C68 C67 C66 122.15(19) . . ?
P12 C11 H11A 109.6 . . ?
P12 C11 H11B 109.6 . . ?
C10 C11 P12 110.10(14) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C93 C92 H92 119.7 . . ?
C91 C92 C93 120.6(2) . . ?
C91 C92 H92 119.7 . . ?
C116 C111 C110 119.31(19) . . ?
C112 C111 C110 122.2(2) . . ?
C112 C111 C116 118.5(2) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 C66 121.1(2) . . ?
C64 C65 H65 119.4 . . ?
C76 C81 H81 119.8 . . ?
C76 C81 C80 120.5(2) . . ?
C80 C81 H81 119.8 . . ?
C105 C106 H106 119.5 . . ?
C107 C106 C105 121.0(2) . . ?
C107 C106 H106 119.5 . . ?
P37 C31 H31 107.2 . . ?
C36 C31 P37 111.74(15) . . ?
C36 C31 H31 107.2 . . ?
C32 C31 P37 113.27(15) . . ?
C32 C31 H31 107.2 . . ?
C32 C31 C36 109.87(19) . . ?
C131 C126 C119 122.3(2) . . ?
C127 C126 C119 120.5(2) . . ?
C127 C126 C131 117.2(2) . . ?
C132 C137 H137 119.4 . . ?
C132 C137 C136 121.2(2) . . ?
C136 C137 H137 119.4 . . ?
C65 C64 H64 119.8 . . ?
C65 C64 C63 120.4(2) . . ?
C63 C64 H64 119.8 . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.8(2) . . ?
C90 C89 H89 119.6 . . ?
C71 C70 H70 119.9 . . ?
C71 C70 C69 120.3(2) . . ?
C69 C70 H70 119.9 . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.5(2) . . ?
C109 C108 H108 119.9 . . ?
C109 C108 C107 120.2(2) . . ?
C107 C108 H108 119.9 . . ?
C146 C141 C138 122.3(2) . . ?
C146 C141 C142 116.7(2) . . ?
C142 C141 C138 120.9(2) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.3(2) . . ?
C84 C83 H83 119.3 . . ?
C19 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 C19 110.01(18) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C139 C138 C118 124.19(19) . . ?
C139 C138 C141 119.59(19) . . ?
C141 C138 C118 115.90(17) . . ?
C111 C116 C117 118.48(19) . . ?
C115 C116 C117 122.35(19) . . ?
C115 C116 C111 119.2(2) . . ?
C115 C114 H114 119.8 . . ?
C115 C114 C113 120.3(2) . . ?
C113 C114 H114 119.8 . . ?
C62 C63 C64 120.1(2) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C97 C98 H98 119.1 . . ?
C99 C98 C97 121.8(2) . . ?
C99 C98 H98 119.1 . . ?
P40 C41 H41 106.5 . . ?
C42 C41 P40 110.40(16) . . ?
C42 C41 H41 106.5 . . ?
C42 C41 C46 110.8(2) . . ?
C46 C41 P40 115.55(17) . . ?
C46 C41 H41 106.5 . . ?
C110 C109 H109 119.4 . . ?
C108 C109 C110 121.2(2) . . ?
C108 C109 H109 119.4 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 120.0(2) . . ?
C79 C80 H80 120.0 . . ?
P12 C25 H25 106.9 . . ?
C30 C25 P12 111.08(15) . . ?
C30 C25 H25 106.9 . . ?
C26 C25 P12 115.29(16) . . ?
C26 C25 H25 106.9 . . ?
C26 C25 C30 109.4(2) . . ?
C89 C90 H90 119.6 . . ?
C91 C90 C89 120.7(2) . . ?
C91 C90 H90 119.6 . . ?
C111 C112 H112 119.3 . . ?
C113 C112 C111 121.4(2) . . ?
C113 C112 H112 119.3 . . ?
P37 C47 H47 106.2 . . ?
C52 C47 P37 112.68(15) . . ?
C52 C47 H47 106.2 . . ?
C52 C47 C48 109.16(18) . . ?
C48 C47 P37 115.77(16) . . ?
C48 C47 H47 106.2 . . ?
C92 C91 C90 119.0(2) . . ?
C92 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
C85 C84 C83 120.8(2) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C102 C101 H101 119.8 . . ?
C100 C101 C102 120.4(2) . . ?
C100 C101 H101 119.8 . . ?
C101 C100 H100 120.4 . . ?
C99 C100 C101 119.2(2) . . ?
C99 C100 H100 120.4 . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 C3 110.11(19) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.1(2) . . ?
C79 C78 H78 119.9 . . ?
C106 C107 C108 120.3(2) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 H107 119.9 . . ?
C31 C36 H36A 109.3 . . ?
C31 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 C31 111.55(19) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.93(18) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.1(2) . . ?
C68 C69 H69 120.0 . . ?
C120 C121 H121 119.4 . . ?
C120 C121 C122 121.2(2) . . ?
C122 C121 H121 119.4 . . ?
C47 C52 H52A 109.6 . . ?
C47 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C51 C52 C47 110.20(19) . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.09(18) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C23 C22 C21 111.37(19) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C132 C133 H133 119.8 . . ?
C134 C133 C132 120.4(2) . . ?
C134 C133 H133 119.8 . . ?
C137 C136 H136 119.9 . . ?
C135 C136 C137 120.2(2) . . ?
C135 C136 H136 119.9 . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(2) . . ?
C69 C68 H68 119.3 . . ?
C120 C125 H125 119.7 . . ?
C124 C125 C120 120.5(2) . . ?
C124 C125 H125 119.7 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 C24 111.54(18) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.3(2) . . ?
C100 C99 H99 119.8 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 C114 120.0(2) . . ?
C112 C113 H113 120.0 . . ?
P40 C39 H39A 109.4 . . ?
P40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C38 C39 P40 110.95(17) . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 C51 110.8(2) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.3(2) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
P37 C38 H38A 109.6 . . ?
P37 C38 H38B 109.6 . . ?
C39 C38 P37 110.30(16) . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 H56A 109.9 . . ?
C57 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
C55 C56 C57 109.1(2) . . ?
C136 C135 H135 120.4 . . ?
C136 C135 C134 119.3(2) . . ?
C134 C135 H135 120.4 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0(2) . . ?
C78 C79 H79 120.0 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.1(2) . . ?
C49 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
P40 C53 H53 107.8 . . ?
C54 C53 P40 110.46(16) . . ?
C54 C53 H53 107.8 . . ?
C58 C53 P40 112.22(16) . . ?
C58 C53 H53 107.8 . . ?
C58 C53 C54 110.5(2) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 C8 111.5(2) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 C25 111.0(2) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C141 C146 H146 119.3 . . ?
C145 C146 C141 121.4(3) . . ?
C145 C146 H146 119.3 . . ?
C141 C142 H142 119.1 . . ?
C143 C142 C141 121.8(3) . . ?
C143 C142 H142 119.1 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 C7 112.1(2) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C34 C35 C36 111.0(2) . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 C52 112.4(2) . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C124 C123 C122 119.4(2) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.1(2) . . ?
C123 C122 H122 120.0 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 C4 111.9(2) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 110.9(2) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C41 C46 C45 110.2(2) . . ?
H46A C46 H46B 108.1 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 111.7(2) . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C30 111.2(2) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 C58 111.0(2) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C131 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C129 C130 C131 120.5(3) . . ?
C126 C131 H131 119.4 . . ?
C130 C131 C126 121.2(3) . . ?
C130 C131 H131 119.4 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 C20 112.5(2) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C50 C49 C48 112.2(2) . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C130 C129 H129 120.5 . . ?
C128 C129 C130 119.0(3) . . ?
C128 C129 H129 120.5 . . ?
C53 C58 C57 111.9(2) . . ?
C53 C58 H58A 109.2 . . ?
C53 C58 H58B 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C125 C124 H124 119.7 . . ?
C123 C124 C125 120.5(2) . . ?
C123 C124 H124 119.7 . . ?
C133 C134 H134 119.6 . . ?
C135 C134 C133 120.9(2) . . ?
C135 C134 H134 119.6 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C33 C34 C35 110.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C146 C145 H145 119.8 . . ?
C144 C145 C146 120.3(3) . . ?
C144 C145 H145 119.8 . . ?
C56 C55 C54 111.2(2) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 C32 111.9(2) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 C29 109.8(2) . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.9(2) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.8(3) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C28 C27 C26 110.4(2) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C126 C127 H127 119.4 . . ?
C126 C127 C128 121.1(3) . . ?
C128 C127 H127 119.4 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C44 C45 C46 111.3(2) . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C142 C143 H143 119.9 . . ?
C144 C143 C142 120.1(3) . . ?
C144 C143 H143 119.9 . . ?
C145 C144 C143 119.6(3) . . ?
C145 C144 H144 120.2 . . ?
C143 C144 H144 120.2 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 C43 111.4(2) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.8(3) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C129 C128 C127 120.9(3) . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C16 C15 C14 112.4(4) . . ?
H15A C15 H15B 107.9 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.8(4) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C13 C14 C15 111.2(3) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C13 C18 C17 111.9(3) . . ?
C13 C18 H18A 109.2 . . ?
C13 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?

_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_190627_ks_h2-x190627_ks_h2-ph4_phen_trop
_database_code_depnum_ccdc_archive 'CCDC 2115593'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-06-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H30 O'
_chemical_formula_sum            'C43 H30 O'
_chemical_formula_weight         562.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 H30 O1'
_chemical_oxdiff_usercomment     'X190627_KS_H2-Ph4_Phen_Trop C43 H30 O1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0907(5)
_cell_length_b                   10.1466(3)
_cell_length_c                   22.1188(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.055(3)
_cell_angle_gamma                90
_cell_volume                     2930.60(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.9330
_cell_measurement_theta_min      4.0750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.489
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9625
_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   3.00   0.50   11.38    --  -47.45 106.00 -34.00  172
  2  ω    -69.00 -33.00   0.50   61.96    -- -106.00 125.00  90.00   72
  3  ω   -103.00 -76.00   0.50   61.96    -- -106.00 106.00 -34.00   54
  4  ω    -68.00 -33.00   0.50   61.96    -- -106.00  57.00 -60.00   70
  5  ω    -84.00 -36.00   0.50   61.96    -- -106.00  57.00-180.00   96
  6  ω   -111.00 -33.00   0.50   11.38    --  -47.45 -57.00-120.00  156
  7  ω   -115.00 -71.00   0.50   61.96    -- -106.00  57.00 -60.00   88
  8  ω   -115.00 -48.00   0.50   61.96    -- -106.00 125.00-120.00  134
  9  ω   -115.00 -33.00   0.50   61.96    -- -106.00 125.00-180.00  164
 10  ω   -175.00 -95.00   0.50   61.96    -- -106.00 -19.00 -60.00  160
 11  ω   -177.00 -82.00   0.50   61.96    -- -106.00-106.00-133.00  190
 12  ω   -118.00 -90.00   0.50   11.38    --  -47.45-125.00 -60.00   56
 13  ω      2.00  27.00   0.50   11.38    --   47.45-106.00-133.00   50
 14  ω     29.00  54.00   0.50   61.96    --   70.50-106.00-133.00   50
 15  ω     51.00  76.00   0.50   11.38    --   47.45-106.00-133.00   50
 16  ω     87.00 112.00   0.50   61.96    --   70.50 106.00 -34.00   50
 17  ω     71.00 118.00   0.50   11.38    --   47.45 125.00 -90.00   94
 18  ω     71.00  96.00   0.50   11.38    --   47.45 125.00  30.00   50
 19  ω     72.00 108.00   0.50   11.38    --   47.45 125.00 120.00   72
 20  ω   -117.00 -35.00   0.50   61.96    -- -106.00  57.00 120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1151770000
_diffrn_orient_matrix_UB_12      0.0173285000
_diffrn_orient_matrix_UB_13      -0.0081136000
_diffrn_orient_matrix_UB_21      0.0182793000
_diffrn_orient_matrix_UB_22      -0.1458672000
_diffrn_orient_matrix_UB_23      0.0166867000
_diffrn_orient_matrix_UB_31      -0.0178667000
_diffrn_orient_matrix_UB_32      -0.0382216000
_diffrn_orient_matrix_UB_33      -0.0673302000
_diffrn_oxdiff_ac3_digest_frames 
;
01099a88b0643fbd4c72087818cb1c156000025070c
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01deb4bf09eb27e8bdeb1485ad519c4efa5c99
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4393
_reflns_number_total             5927
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1171P)²+0.5267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C13(H13), C25(H25), C39(H39), C27(H27), C31(H31), C24(H24),
 C7(H7), C21(H21), C37(H37), C12(H12), C10(H10), C6(H6), C35(H35), C43(H43),
 C23(H23), C30(H30), C36(H36), C33(H33), C34(H34), C28(H28), C42(H42), C11(H11),
  C29(H29), C22(H22), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O44 O 0.78018(12) 0.64370(17) 0.26026(7) 0.0369(4) Uani 1 1 d . . . . .
C2 C 0.51267(15) 0.6696(2) 0.30649(9) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.49381(16) 0.4321(2) 0.32013(9) 0.0284(4) Uani 1 1 d . . . . .
C3 C 0.47306(16) 0.6948(2) 0.36490(9) 0.0269(4) Uani 1 1 d . . . . .
C32 C 0.48775(17) 0.4841(2) 0.17484(9) 0.0283(4) Uani 1 1 d . . . . .
C15 C 0.52304(15) 0.5447(2) 0.28577(9) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.47094(17) 0.8717(2) 0.23897(9) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.45204(17) 0.4531(2) 0.37706(9) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.55000(16) 0.7736(2) 0.26414(9) 0.0262(4) Uani 1 1 d . . . . .
C26 C 0.69423(16) 0.8401(2) 0.35395(10) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.44498(16) 0.5867(2) 0.40042(9) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.43306(18) 0.8460(2) 0.44498(10) 0.0327(5) Uani 1 1 d . . . . .
H5 H 0.429240 0.933339 0.460186 0.039 Uiso 1 1 calc R . . . .
C4 C 0.46470(17) 0.8239(2) 0.38789(10) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.481244 0.896791 0.363466 0.036 Uiso 1 1 calc R . . . .
C38 C 0.60640(18) 0.7425(2) 0.15251(9) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.50085(19) 0.3023(2) 0.29777(10) 0.0344(5) Uani 1 1 d . . . . .
H13 H 0.530526 0.287334 0.260401 0.041 Uiso 1 1 calc R . . . .
C19 C 0.66135(16) 0.8230(2) 0.28758(9) 0.0285(4) Uani 1 1 d . . . . .
H19 H 0.677543 0.905397 0.265401 0.034 Uiso 1 1 calc R . . . .
C18 C 0.70189(17) 0.7052(2) 0.25404(10) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.49894(18) 0.9865(2) 0.20952(10) 0.0315(5) Uani 1 1 d . . . . .
H25 H 0.569275 1.009564 0.209558 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6969(2) 0.7965(2) 0.13370(11) 0.0362(5) Uani 1 1 d . . . . .
H39 H 0.758470 0.787937 0.158858 0.043 Uiso 1 1 calc R . . . .
C16 C 0.56469(16) 0.5384(2) 0.22304(9) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.625867 0.479067 0.225571 0.032 Uiso 1 1 calc R . . . .
C27 C 0.69757(18) 0.9653(2) 0.37957(10) 0.0329(5) Uani 1 1 d . . . . .
H27 H 0.679121 1.039851 0.355213 0.040 Uiso 1 1 calc R . . . .
C31 C 0.72164(18) 0.7318(2) 0.39033(10) 0.0335(5) Uani 1 1 d . . . . .
H31 H 0.720593 0.645912 0.373217 0.040 Uiso 1 1 calc R . . . .
C24 C 0.4255(2) 1.0677(2) 0.18011(11) 0.0388(5) Uani 1 1 d . . . . .
H24 H 0.445797 1.146248 0.160892 0.047 Uiso 1 1 calc R . . . .
C17 C 0.60267(16) 0.6826(2) 0.21503(9) 0.0280(4) Uani 1 1 d . . . . .
C7 C 0.41116(18) 0.6126(2) 0.45865(10) 0.0338(5) Uani 1 1 d . . . . .
H7 H 0.391303 0.541196 0.483029 0.041 Uiso 1 1 calc R . . . .
C21 C 0.36695(18) 0.8396(2) 0.23770(10) 0.0328(5) Uani 1 1 d . . . . .
H21 H 0.346189 0.762411 0.257789 0.039 Uiso 1 1 calc R . . . .
C37 C 0.38309(18) 0.4879(2) 0.18099(10) 0.0330(5) Uani 1 1 d . . . . .
H37 H 0.357928 0.527588 0.215885 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4651(2) 0.1970(2) 0.32957(11) 0.0418(6) Uani 1 1 d . . . . .
H12 H 0.470187 0.110140 0.314006 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4165(2) 0.3433(2) 0.40832(10) 0.0364(5) Uani 1 1 d . . . . .
H10 H 0.388506 0.355829 0.446371 0.044 Uiso 1 1 calc R . . . .
C6 C 0.40653(18) 0.7389(2) 0.48051(10) 0.0339(5) Uani 1 1 d . . . . .
H6 H 0.385130 0.753672 0.520102 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3494(2) 0.3778(3) 0.08579(11) 0.0420(6) Uani 1 1 d . . . . .
H35 H 0.302689 0.339364 0.056001 0.050 Uiso 1 1 calc R . . . .
C43 C 0.5175(2) 0.7566(2) 0.11390(10) 0.0360(5) Uani 1 1 d . . . . .
H43 H 0.454696 0.721167 0.125662 0.043 Uiso 1 1 calc R . . . .
C23 C 0.3226(2) 1.0339(3) 0.17886(12) 0.0418(6) Uani 1 1 d . . . . .
H23 H 0.272201 1.088733 0.158618 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7504(2) 0.7488(2) 0.45136(11) 0.0385(5) Uani 1 1 d . . . . .
H30 H 0.768003 0.674301 0.475930 0.046 Uiso 1 1 calc R . . . .
C36 C 0.31431(19) 0.4343(2) 0.13668(11) 0.0379(5) Uani 1 1 d . . . . .
H36 H 0.242881 0.436866 0.141752 0.045 Uiso 1 1 calc R . . . .
C33 C 0.52243(19) 0.4276(2) 0.12262(10) 0.0361(5) Uani 1 1 d . . . . .
H33 H 0.593848 0.423800 0.117600 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4542(2) 0.3771(3) 0.07814(11) 0.0438(6) Uani 1 1 d . . . . .
H34 H 0.478713 0.341761 0.042129 0.053 Uiso 1 1 calc R . . . .
C28 C 0.7277(2) 0.9820(2) 0.44047(11) 0.0387(5) Uani 1 1 d . . . . .
H28 H 0.730484 1.067967 0.457486 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5196(2) 0.8213(2) 0.05891(11) 0.0445(6) Uani 1 1 d . . . . .
H42 H 0.458618 0.829526 0.033266 0.053 Uiso 1 1 calc R . . . .
C11 C 0.4215(2) 0.2178(2) 0.38472(11) 0.0432(6) Uani 1 1 d . . . . .
H11 H 0.395261 0.145339 0.405970 0.052 Uiso 1 1 calc R . . . .
C29 C 0.7538(2) 0.8735(3) 0.47675(11) 0.0416(6) Uani 1 1 d . . . . .
H29 H 0.773698 0.884857 0.518562 0.050 Uiso 1 1 calc R . . . .
C22 C 0.29383(19) 0.9188(3) 0.20760(11) 0.0402(6) Uani 1 1 d . . . . .
H22 H 0.223632 0.894508 0.206508 0.048 Uiso 1 1 calc R . . . .
C40 C 0.6985(2) 0.8629(2) 0.07849(12) 0.0451(6) Uani 1 1 d . . . . .
H40 H 0.760619 0.900428 0.066752 0.054 Uiso 1 1 calc R . . . .
C41 C 0.6106(3) 0.8742(3) 0.04107(11) 0.0488(7) Uani 1 1 d . . . . .
H41 H 0.612079 0.918031 0.003179 0.059 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
O44 C18 1.199(3) . ?
C2 C3 1.449(3) . ?
C2 C15 1.357(3) . ?
C2 C1 1.515(3) . ?
C14 C15 1.439(3) . ?
C14 C9 1.424(3) . ?
C14 C13 1.412(3) . ?
C3 C8 1.413(3) . ?
C3 C4 1.412(3) . ?
C32 C16 1.517(3) . ?
C32 C37 1.387(3) . ?
C32 C33 1.394(3) . ?
C15 C16 1.528(3) . ?
C20 C1 1.514(3) . ?
C20 C25 1.396(3) . ?
C20 C21 1.398(3) . ?
C9 C8 1.456(3) . ?
C9 C10 1.408(3) . ?
C1 C19 1.593(3) . ?
C1 C17 1.616(3) . ?
C26 C19 1.511(3) . ?
C26 C27 1.390(3) . ?
C26 C31 1.394(3) . ?
C8 C7 1.416(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.375(3) . ?
C5 C6 1.400(3) . ?
C4 H4 0.9500 . ?
C38 C39 1.396(3) . ?
C38 C17 1.514(3) . ?
C38 C43 1.402(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(3) . ?
C19 H19 1.0000 . ?
C19 C18 1.522(3) . ?
C18 C17 1.525(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.560(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.373(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.371(4) . ?
C35 C34 1.394(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.395(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(4) . ?
C36 H36 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(5) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C22 H22 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.374(4) . ?
C41 H41 0.9500 . ?

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
C3 C2 C1 125.43(18) . . ?
C15 C2 C3 121.13(19) . . ?
C15 C2 C1 113.39(18) . . ?
C9 C14 C15 118.79(19) . . ?
C13 C14 C15 122.0(2) . . ?
C13 C14 C9 119.2(2) . . ?
C8 C3 C2 118.81(19) . . ?
C4 C3 C2 121.82(19) . . ?
C4 C3 C8 119.35(19) . . ?
C37 C32 C16 122.17(19) . . ?
C37 C32 C33 118.3(2) . . ?
C33 C32 C16 119.5(2) . . ?
C2 C15 C14 121.74(19) . . ?
C2 C15 C16 113.39(18) . . ?
C14 C15 C16 124.85(18) . . ?
C25 C20 C1 121.7(2) . . ?
C25 C20 C21 118.2(2) . . ?
C21 C20 C1 119.60(19) . . ?
C14 C9 C8 119.4(2) . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 C8 122.1(2) . . ?
C2 C1 C19 110.22(16) . . ?
C2 C1 C17 100.93(16) . . ?
C20 C1 C2 116.34(18) . . ?
C20 C1 C19 119.93(17) . . ?
C20 C1 C17 116.19(16) . . ?
C19 C1 C17 88.52(15) . . ?
C27 C26 C19 120.0(2) . . ?
C27 C26 C31 119.1(2) . . ?
C31 C26 C19 120.93(19) . . ?
C3 C8 C9 120.01(19) . . ?
C3 C8 C7 118.2(2) . . ?
C7 C8 C9 121.8(2) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C39 C38 C17 120.8(2) . . ?
C39 C38 C43 117.7(2) . . ?
C43 C38 C17 121.2(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.6 . . ?
C1 C19 H19 108.9 . . ?
C26 C19 C1 122.95(18) . . ?
C26 C19 H19 108.9 . . ?
C26 C19 C18 118.64(18) . . ?
C18 C19 C1 86.39(15) . . ?
C18 C19 H19 108.9 . . ?
O44 C18 C19 132.6(2) . . ?
O44 C18 C17 132.3(2) . . ?
C19 C18 C17 94.66(16) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C32 C16 C15 113.06(18) . . ?
C32 C16 H16 108.1 . . ?
C32 C16 C17 117.49(17) . . ?
C15 C16 H16 108.1 . . ?
C15 C16 C17 101.56(16) . . ?
C17 C16 H16 108.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C38 C17 C1 115.32(17) . . ?
C38 C17 C18 112.04(18) . . ?
C38 C17 C16 120.74(17) . . ?
C18 C17 C1 85.46(15) . . ?
C18 C17 C16 110.00(17) . . ?
C16 C17 C1 107.74(17) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C32 C37 H37 119.5 . . ?
C32 C37 C36 120.9(2) . . ?
C36 C37 H37 119.5 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.4(2) . . ?
C34 C35 H35 120.3 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.1(2) . . ?
C42 C43 H43 119.5 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.7(2) . . ?
C40 C41 H41 120.2 . . ?


_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 1.794
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_x200202_ks-ni(co)3(imesme)
_database_code_depnum_ccdc_archive 'CCDC 2115595'
loop_
_audit_author_name
_audit_author_address
'Takuya Kodama'
;Osaka University
Japan
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H28 N2 Ni O3), C7 H8'
_chemical_formula_sum            'C59 H64 N4 Ni2 O6'
_chemical_formula_weight         1042.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H29 N2 Ni1 O3'
_chemical_oxdiff_usercomment     'X200202_KS-Ni(CO)3(IMesMe) C26 H29 N2 Ni1 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.0889(5)
_cell_length_b                   15.9034(4)
_cell_length_c                   18.9504(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.854(4)
_cell_angle_gamma                90
_cell_volume                     5505.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18930
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.0000
_cell_measurement_theta_min      2.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.754
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34156
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.021
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.754
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  67.00   0.50   13.02    --   -5.34  59.00-116.00   98
  2  ω    -26.00  21.00   0.50   13.02    --   -5.34 -99.00 -60.00   94
  3  ω    -15.00  28.00   0.50   13.02    --   -5.34 -99.00-180.00   86
  4  ω     -9.00  28.00   0.50   13.02    --   -5.34 -99.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051492000
_diffrn_orient_matrix_UB_12      0.0095582000
_diffrn_orient_matrix_UB_13      -0.0377106000
_diffrn_orient_matrix_UB_21      0.0053444000
_diffrn_orient_matrix_UB_22      0.0433261000
_diffrn_orient_matrix_UB_23      0.0089070000
_diffrn_orient_matrix_UB_31      0.0380995000
_diffrn_orient_matrix_UB_32      -0.0047884000
_diffrn_orient_matrix_UB_33      0.0052171000
_diffrn_oxdiff_ac3_digest_frames 
;
01388db818e3d179c31cbd78033cfd57ec00025a525
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01d5c05c2a0d11ae4f980399e51c3a6b0888e4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10955
_reflns_number_total             13240
_reflns_odcompleteness_completeness 96.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         13240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.061
_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)+(0.0545P)²+1.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C36(H36), C45(H45), C34(H34), C18(H18), C47(H47), C7(H7), C5(H5),
 C68(H68), C67(H67), C66(H66), C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C26(H26A,H26B,H26C),
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C49(H49A,H49B,
 H49C), C27(H27A,H27B,H27C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni1 Ni 1.01519(2) 0.31524(2) 0.66375(2) 0.02191(6) Uani 1 1 d . . . . .
Ni2 Ni 0.47077(2) 0.28308(2) 0.80478(2) 0.02406(6) Uani 1 1 d . . . . .
N9 N 0.46863(7) 0.14825(8) 0.69318(7) 0.0211(3) Uani 1 1 d . . . . .
O28 O 1.05251(7) 0.17576(8) 0.76931(8) 0.0374(3) Uani 1 1 d . . . . .
N11 N 0.39459(7) 0.11753(8) 0.75408(7) 0.0202(3) Uani 1 1 d . . . . .
O30 O 1.10907(8) 0.31245(9) 0.56526(8) 0.0406(3) Uani 1 1 d . . . . .
N38 N 1.00226(7) 0.43639(8) 0.78125(7) 0.0204(3) Uani 1 1 d . . . . .
N40 N 1.07930(7) 0.48130(8) 0.72868(7) 0.0187(3) Uani 1 1 d . . . . .
O57 O 0.38309(9) 0.31966(10) 0.90485(9) 0.0473(4) Uani 1 1 d . . . . .
O59 O 0.86234(8) 0.29630(10) 0.57582(9) 0.0498(4) Uani 1 1 d . . . . .
O61 O 0.45512(10) 0.42533(9) 0.70281(9) 0.0506(4) Uani 1 1 d . . . . .
C14 C 0.34946(8) 0.12408(10) 0.80274(9) 0.0210(3) Uani 1 1 d . . . . .
C43 C 1.12364(8) 0.49104(9) 0.67951(9) 0.0195(3) Uani 1 1 d . . . . .
C44 C 1.09387(9) 0.53195(10) 0.61269(9) 0.0237(3) Uani 1 1 d . . . . .
C48 C 1.19570(9) 0.46253(10) 0.70215(10) 0.0244(3) Uani 1 1 d . . . . .
C13 C 0.43779(9) 0.07079(10) 0.66579(9) 0.0227(3) Uani 1 1 d . . . . .
O63 O 0.62075(8) 0.26798(14) 0.90056(11) 0.0641(5) Uani 1 1 d . . . . .
C12 C 0.39073(8) 0.05113(10) 0.70457(9) 0.0223(3) Uani 1 1 d . . . . .
C15 C 0.37314(8) 0.08820(10) 0.87243(9) 0.0217(3) Uani 1 1 d . . . . .
C37 C 0.87372(9) 0.40161(10) 0.76081(9) 0.0241(3) Uani 1 1 d . . . . .
C17 C 0.26337(9) 0.14165(11) 0.89724(10) 0.0281(4) Uani 1 1 d . . . . .
C32 C 0.94688(8) 0.38745(10) 0.79975(9) 0.0215(3) Uani 1 1 d . . . . .
C42 C 1.03078(9) 0.51100(10) 0.81754(9) 0.0218(3) Uani 1 1 d . . . . .
C41 C 1.07969(8) 0.53950(10) 0.78412(9) 0.0208(3) Uani 1 1 d . . . . .
C39 C 1.03185(8) 0.41686(9) 0.72610(9) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.44246(8) 0.17838(10) 0.74760(9) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.51739(9) 0.19496(10) 0.66246(9) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.32882(9) 0.09732(10) 0.91894(9) 0.0253(3) Uani 1 1 d . . . . .
H16 H 0.343457 0.073136 0.965607 0.030 Uiso 1 1 calc R . . . .
C19 C 0.28344(9) 0.16796(11) 0.77831(10) 0.0251(3) Uani 1 1 d . . . . .
C36 C 0.82094(9) 0.35369(11) 0.77986(10) 0.0273(3) Uani 1 1 d . . . . .
H36 H 0.771921 0.361297 0.753952 0.033 Uiso 1 1 calc R . . . .
C33 C 0.96747(9) 0.32964(10) 0.85731(9) 0.0237(3) Uani 1 1 d . . . . .
C45 C 1.13929(11) 0.54613(11) 0.56834(10) 0.0307(4) Uani 1 1 d . . . . .
H45 H 1.120444 0.572806 0.523123 0.037 Uiso 1 1 calc R . . . .
C52 C 1.12640(9) 0.61626(10) 0.79648(10) 0.0267(3) Uani 1 1 d . . . . .
H52A H 1.176485 0.600408 0.803485 0.040 Uiso 1 1 calc GR . . . .
H52B H 1.122216 0.645221 0.839521 0.040 Uiso 1 1 calc GR . . . .
H52C H 1.110605 0.652609 0.754400 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.59256(9) 0.18243(11) 0.69105(11) 0.0283(4) Uani 1 1 d . . . . .
C34 C 0.91238(10) 0.28382(10) 0.87457(10) 0.0272(3) Uani 1 1 d . . . . .
H34 H 0.925018 0.244802 0.912727 0.033 Uiso 1 1 calc R . . . .
C35 C 0.83925(10) 0.29499(11) 0.83626(11) 0.0282(4) Uani 1 1 d . . . . .
C51 C 1.22494(10) 0.41712(13) 0.77442(11) 0.0354(4) Uani 1 1 d . . . . .
H51A H 1.223064 0.453750 0.814098 0.053 Uiso 1 1 calc GR . . . .
H51B H 1.274701 0.400554 0.780471 0.053 Uiso 1 1 calc GR . . . .
H51C H 1.195710 0.368093 0.774794 0.053 Uiso 1 1 calc GR . . . .
C4 C 0.48711(10) 0.25048(11) 0.60531(10) 0.0293(4) Uani 1 1 d . . . . .
C18 C 0.24171(9) 0.17596(11) 0.82690(11) 0.0282(4) Uani 1 1 d . . . . .
H18 H 0.197736 0.205309 0.811834 0.034 Uiso 1 1 calc R . . . .
C47 C 1.23898(9) 0.47806(11) 0.65586(11) 0.0309(4) Uani 1 1 d . . . . .
H47 H 1.287074 0.458888 0.669432 0.037 Uiso 1 1 calc R . . . .
C31 C 1.07357(10) 0.31633(11) 0.60388(10) 0.0284(4) Uani 1 1 d . . . . .
C46 C 1.21239(11) 0.52131(11) 0.59009(11) 0.0335(4) Uani 1 1 d . . . . .
C7 C 0.63800(10) 0.23123(12) 0.66154(12) 0.0356(4) Uani 1 1 d . . . . .
H7 H 0.688456 0.225017 0.680158 0.043 Uiso 1 1 calc R . . . .
C53 C 1.00539(10) 0.54666(11) 0.87862(10) 0.0300(4) Uani 1 1 d . . . . .
H53A H 0.953886 0.558231 0.860984 0.045 Uiso 1 1 calc GR . . . .
H53B H 1.031447 0.597815 0.895840 0.045 Uiso 1 1 calc GR . . . .
H53C H 1.014483 0.506907 0.918375 0.045 Uiso 1 1 calc GR . . . .
C54 C 1.04659(10) 0.31781(12) 0.90057(10) 0.0312(4) Uani 1 1 d . . . . .
H54A H 1.076363 0.318443 0.867523 0.047 Uiso 1 1 calc GR . . . .
H54B H 1.052354 0.264898 0.925997 0.047 Uiso 1 1 calc GR . . . .
H54C H 1.061475 0.362550 0.935751 0.047 Uiso 1 1 calc GR . . . .
C55 C 0.85215(10) 0.46756(12) 0.70141(11) 0.0324(4) Uani 1 1 d . . . . .
H55A H 0.869055 0.521606 0.721962 0.049 Uiso 1 1 calc GR . . . .
H55B H 0.799831 0.468582 0.681501 0.049 Uiso 1 1 calc GR . . . .
H55C H 0.873819 0.454544 0.662896 0.049 Uiso 1 1 calc GR . . . .
C29 C 1.03816(9) 0.22972(10) 0.72798(10) 0.0262(3) Uani 1 1 d . . . . .
C21 C 0.44528(9) 0.04321(12) 0.89754(10) 0.0307(4) Uani 1 1 d . . . . .
H21A H 0.444768 -0.004111 0.865940 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.453319 0.024025 0.947291 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.483879 0.080944 0.895440 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.34251(10) -0.02311(11) 0.70128(11) 0.0308(4) Uani 1 1 d . . . . .
H23A H 0.358995 -0.054257 0.746478 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.344266 -0.058444 0.660755 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.293131 -0.004564 0.694491 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.45842(10) 0.02529(12) 0.60603(10) 0.0315(4) Uani 1 1 d . . . . .
H24A H 0.448756 0.060438 0.563091 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.430225 -0.025460 0.594119 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.509573 0.011578 0.622382 0.047 Uiso 1 1 calc GR . . . .
C50 C 1.01529(10) 0.56007(12) 0.58972(10) 0.0319(4) Uani 1 1 d . . . . .
H50A H 0.983965 0.512207 0.586970 0.048 Uiso 1 1 calc GR . . . .
H50B H 1.004173 0.586662 0.542278 0.048 Uiso 1 1 calc GR . . . .
H50C H 1.007571 0.599288 0.625248 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.61032(12) 0.28848(12) 0.60553(12) 0.0381(5) Uani 1 1 d . . . . .
C58 C 0.41485(10) 0.30220(12) 0.86478(10) 0.0304(4) Uani 1 1 d . . . . .
C56 C 0.78106(11) 0.24402(13) 0.85637(13) 0.0403(5) Uani 1 1 d . . . . .
H56A H 0.734136 0.269795 0.835472 0.060 Uiso 1 1 calc GR . . . .
H56B H 0.791614 0.241904 0.909049 0.060 Uiso 1 1 calc GR . . . .
H56C H 0.780461 0.187983 0.837380 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.62271(10) 0.11778(12) 0.74964(12) 0.0370(4) Uani 1 1 d . . . . .
H26A H 0.611587 0.133705 0.794062 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.674815 0.114149 0.759061 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.601011 0.064114 0.733278 0.056 Uiso 1 1 calc GR . . . .
C60 C 0.92147(10) 0.30628(11) 0.61003(10) 0.0305(4) Uani 1 1 d . . . . .
C5 C 0.53524(12) 0.29640(12) 0.57709(11) 0.0367(4) Uani 1 1 d . . . . .
H5 H 0.516315 0.333282 0.538139 0.044 Uiso 1 1 calc R . . . .
C20 C 0.21643(12) 0.15269(14) 0.94844(13) 0.0422(5) Uani 1 1 d . . . . .
H20A H 0.176207 0.113895 0.935038 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.197954 0.209176 0.944590 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.245271 0.142032 0.998253 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.40567(11) 0.26025(13) 0.57468(11) 0.0376(4) Uani 1 1 d . . . . .
H25A H 0.383750 0.206129 0.560762 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.394825 0.296240 0.532206 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.386371 0.284643 0.611483 0.056 Uiso 1 1 calc GR . . . .
C64 C 0.56304(11) 0.27256(13) 0.86210(12) 0.0383(4) Uani 1 1 d . . . . .
C68 C 0.73322(12) -0.05506(16) 0.51491(12) 0.0468(5) Uani 1 1 d . . . . .
H68 H 0.701754 -0.088470 0.532216 0.056 Uiso 1 1 calc R . . . .
C62 C 0.46156(11) 0.36913(12) 0.74163(11) 0.0337(4) Uani 1 1 d . . . . .
C22 C 0.25972(11) 0.20659(14) 0.70273(11) 0.0384(4) Uani 1 1 d . . . . .
H22A H 0.291438 0.252768 0.700603 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.210327 0.226546 0.692564 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.262251 0.165133 0.666722 0.058 Uiso 1 1 calc GR . . . .
C49 C 1.26226(14) 0.54564(14) 0.54441(14) 0.0515(6) Uani 1 1 d . . . . .
H49A H 1.237379 0.536825 0.493145 0.077 Uiso 1 1 calc GR . . . .
H49B H 1.305691 0.511703 0.558504 0.077 Uiso 1 1 calc GR . . . .
H49C H 1.275396 0.603865 0.552569 0.077 Uiso 1 1 calc GR . . . .
C67 C 0.77970(13) -0.09241(19) 0.48213(13) 0.0537(6) Uani 1 1 d . . . . .
H67 H 0.779584 -0.150651 0.477653 0.064 Uiso 1 1 calc R . . . .
C27 C 0.66131(14) 0.34065(16) 0.57502(15) 0.0551(6) Uani 1 1 d . . . . .
H27A H 0.667464 0.395214 0.597662 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.640772 0.346593 0.522663 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.707985 0.313197 0.585414 0.083 Uiso 1 1 calc GR . . . .
C69 C 0.7314(2) 0.0301(2) 0.52319(16) 0.0849(12) Uani 1 1 d . . . . .
C66 C 0.82643(15) -0.0459(3) 0.45573(17) 0.0917(14) Uani 1 1 d . . . . .
H66 H 0.857652 -0.071661 0.432689 0.110 Uiso 1 1 calc R . . . .
C1 C 0.7819(4) 0.0787(2) 0.4958(3) 0.141(3) Uani 1 1 d . . . . .
H1 H 0.784121 0.137001 0.500063 0.169 Uiso 1 1 calc R . . . .
C2 C 0.8265(3) 0.0356(4) 0.4634(3) 0.145(3) Uani 1 1 d . . . . .
H2 H 0.859127 0.066575 0.445653 0.173 Uiso 1 1 calc R . . . .
C0AA C 0.6807(3) 0.0699(4) 0.5583(2) 0.201(4) Uani 1 1 d . . . . .
H0AA H 0.631400 0.053950 0.532527 0.302 Uiso 1 1 calc GR . . . .
H0AB H 0.685412 0.129900 0.556648 0.302 Uiso 1 1 calc GR . . . .
H0AC H 0.692084 0.051848 0.608712 0.302 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
Ni1 C39 1.9725(16) . ?
Ni1 C31 1.8062(18) . ?
Ni1 C29 1.7928(18) . ?
Ni1 C60 1.7892(18) . ?
Ni2 C10 1.9746(16) . ?
Ni2 C58 1.7969(18) . ?
Ni2 C64 1.789(2) . ?
Ni2 C62 1.793(2) . ?
N9 C13 1.399(2) . ?
N9 C10 1.357(2) . ?
N9 C3 1.4392(19) . ?
O28 C29 1.140(2) . ?
N11 C14 1.4366(19) . ?
N11 C12 1.400(2) . ?
N11 C10 1.361(2) . ?
O30 C31 1.134(2) . ?
N38 C32 1.4356(19) . ?
N38 C42 1.400(2) . ?
N38 C39 1.360(2) . ?
N40 C43 1.4375(19) . ?
N40 C41 1.399(2) . ?
N40 C39 1.3592(19) . ?
O57 C58 1.135(2) . ?
O59 C60 1.138(2) . ?
O61 C62 1.141(2) . ?
C14 C15 1.388(2) . ?
C14 C19 1.397(2) . ?
C43 C44 1.390(2) . ?
C43 C48 1.393(2) . ?
C44 C45 1.390(2) . ?
C44 C50 1.504(2) . ?
C48 C51 1.505(3) . ?
C48 C47 1.390(2) . ?
C13 C12 1.352(2) . ?
C13 C24 1.490(2) . ?
O63 C64 1.133(3) . ?
C12 C23 1.487(2) . ?
C15 C16 1.395(2) . ?
C15 C21 1.502(2) . ?
C37 C32 1.396(2) . ?
C37 C36 1.392(2) . ?
C37 C55 1.506(2) . ?
C17 C16 1.389(2) . ?
C17 C18 1.388(3) . ?
C17 C20 1.510(2) . ?
C32 C33 1.393(2) . ?
C42 C41 1.349(2) . ?
C42 C53 1.491(2) . ?
C41 C52 1.490(2) . ?
C3 C8 1.393(2) . ?
C3 C4 1.387(2) . ?
C16 H16 0.9300 . ?
C19 C18 1.387(2) . ?
C19 C22 1.503(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(3) . ?
C33 C34 1.394(2) . ?
C33 C54 1.507(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C8 C7 1.396(2) . ?
C8 C26 1.500(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C35 C56 1.510(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C4 C5 1.396(3) . ?
C4 C25 1.501(3) . ?
C18 H18 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.385(3) . ?
C46 C49 1.511(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.382(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C6 C5 1.383(3) . ?
C6 C27 1.515(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C5 H5 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C68 H68 0.9300 . ?
C68 C67 1.359(3) . ?
C68 C69 1.365(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C67 H67 0.9300 . ?
C67 C66 1.361(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C69 C1 1.445(7) . ?
C69 C0AA 1.467(6) . ?
C66 H66 0.9300 . ?
C66 C2 1.304(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.369(8) . ?
C2 H2 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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
C31 Ni1 C39 110.29(7) . . ?
C29 Ni1 C39 104.46(7) . . ?
C29 Ni1 C31 111.08(8) . . ?
C60 Ni1 C39 111.53(7) . . ?
C60 Ni1 C31 109.91(9) . . ?
C60 Ni1 C29 109.47(8) . . ?
C58 Ni2 C10 111.82(7) . . ?
C64 Ni2 C10 108.61(8) . . ?
C64 Ni2 C58 107.01(9) . . ?
C64 Ni2 C62 111.43(9) . . ?
C62 Ni2 C10 108.61(8) . . ?
C62 Ni2 C58 109.39(9) . . ?
C13 N9 C3 123.81(14) . . ?
C10 N9 C13 112.64(13) . . ?
C10 N9 C3 123.30(13) . . ?
C12 N11 C14 124.05(13) . . ?
C10 N11 C14 123.35(13) . . ?
C10 N11 C12 112.46(13) . . ?
C42 N38 C32 123.26(13) . . ?
C39 N38 C32 124.27(13) . . ?
C39 N38 C42 112.46(13) . . ?
C41 N40 C43 122.67(12) . . ?
C39 N40 C43 124.71(13) . . ?
C39 N40 C41 112.61(12) . . ?
C15 C14 N11 119.37(14) . . ?
C15 C14 C19 122.28(15) . . ?
C19 C14 N11 118.34(14) . . ?
C44 C43 N40 118.61(14) . . ?
C44 C43 C48 122.65(15) . . ?
C48 C43 N40 118.68(14) . . ?
C43 C44 C50 120.87(15) . . ?
C45 C44 C43 117.70(16) . . ?
C45 C44 C50 121.43(16) . . ?
C43 C48 C51 120.60(15) . . ?
C47 C48 C43 117.53(16) . . ?
C47 C48 C51 121.86(16) . . ?
N9 C13 C24 122.29(14) . . ?
C12 C13 N9 106.05(14) . . ?
C12 C13 C24 131.65(15) . . ?
N11 C12 C23 122.57(14) . . ?
C13 C12 N11 106.00(13) . . ?
C13 C12 C23 131.42(16) . . ?
C14 C15 C16 117.94(15) . . ?
C14 C15 C21 120.85(14) . . ?
C16 C15 C21 121.19(15) . . ?
C32 C37 C55 121.50(14) . . ?
C36 C37 C32 117.58(15) . . ?
C36 C37 C55 120.91(15) . . ?
C16 C17 C20 121.29(17) . . ?
C18 C17 C16 118.41(15) . . ?
C18 C17 C20 120.30(17) . . ?
C37 C32 N38 118.56(14) . . ?
C33 C32 N38 119.24(14) . . ?
C33 C32 C37 122.17(14) . . ?
N38 C42 C53 122.43(14) . . ?
C41 C42 N38 106.11(14) . . ?
C41 C42 C53 131.42(15) . . ?
N40 C41 C52 122.21(14) . . ?
C42 C41 N40 106.05(13) . . ?
C42 C41 C52 131.72(15) . . ?
N38 C39 Ni1 128.06(11) . . ?
N40 C39 Ni1 129.00(11) . . ?
N40 C39 N38 102.77(13) . . ?
N9 C10 Ni2 127.75(11) . . ?
N9 C10 N11 102.85(13) . . ?
N11 C10 Ni2 129.37(11) . . ?
C8 C3 N9 118.87(15) . . ?
C4 C3 N9 118.20(15) . . ?
C4 C3 C8 122.93(15) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.60(16) . . ?
C17 C16 H16 119.2 . . ?
C14 C19 C22 120.91(15) . . ?
C18 C19 C14 117.55(16) . . ?
C18 C19 C22 121.53(16) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 C37 121.97(16) . . ?
C35 C36 H36 119.0 . . ?
C32 C33 C34 117.90(15) . . ?
C32 C33 C54 121.27(14) . . ?
C34 C33 C54 120.83(15) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.48(17) . . ?
C46 C45 H45 119.3 . . ?
C41 C52 H52A 109.5 . . ?
C41 C52 H52B 109.5 . . ?
C41 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 C8 C7 117.02(17) . . ?
C3 C8 C26 121.10(15) . . ?
C7 C8 C26 121.87(17) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.61(16) . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 118.76(15) . . ?
C36 C35 C56 121.11(17) . . ?
C34 C35 C56 120.13(17) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C3 C4 C5 117.43(17) . . ?
C3 C4 C25 121.21(16) . . ?
C5 C4 C25 121.36(17) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.21(16) . . ?
C19 C18 H18 118.9 . . ?
C48 C47 H47 119.1 . . ?
C46 C47 C48 121.75(17) . . ?
C46 C47 H47 119.1 . . ?
O30 C31 Ni1 176.13(16) . . ?
C45 C46 C49 120.1(2) . . ?
C47 C46 C45 118.79(16) . . ?
C47 C46 C49 121.0(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 122.03(18) . . ?
C6 C7 H7 119.0 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C33 C54 H54A 109.5 . . ?
C33 C54 H54B 109.5 . . ?
C33 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C37 C55 H55A 109.5 . . ?
C37 C55 H55B 109.5 . . ?
C37 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O28 C29 Ni1 179.31(17) . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C7 C6 C5 118.78(16) . . ?
C7 C6 C27 120.6(2) . . ?
C5 C6 C27 120.6(2) . . ?
O57 C58 Ni2 174.46(17) . . ?
C35 C56 H56A 109.5 . . ?
C35 C56 H56B 109.5 . . ?
C35 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O59 C60 Ni1 176.54(17) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.74(18) . . ?
C6 C5 H5 119.1 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O63 C64 Ni2 177.1(2) . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.9(3) . . ?
C69 C68 H68 119.1 . . ?
O61 C62 Ni2 178.07(18) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C68 C67 H67 119.5 . . ?
C68 C67 C66 121.0(3) . . ?
C66 C67 H67 119.5 . . ?
C6 C27 H27A 109.5 . . ?
C6 C27 H27B 109.5 . . ?
C6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C68 C69 C1 116.6(4) . . ?
C68 C69 C0AA 121.5(5) . . ?
C1 C69 C0AA 121.9(5) . . ?
C67 C66 H66 120.7 . . ?
C2 C66 C67 118.6(4) . . ?
C2 C66 H66 120.7 . . ?
C69 C1 H1 121.3 . . ?
C2 C1 C69 117.3(4) . . ?
C2 C1 H1 121.3 . . ?
C66 C2 C1 124.6(4) . . ?
C66 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C69 C0AA H0AA 109.5 . . ?
C69 C0AA H0AB 109.5 . . ?
C69 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?


_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.634
_chemical_properties_physical    Oxygen-sensitive
